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 2og8_1_B DATA FIRST_RESID 236 DATA SEQUENCE DEWEVPRETL KLVERLGAGQ FGEVWMGYYN GHTKVAVKSL KQGSMSPDAF DATA SEQUENCE LAEANLMKQL QHQRLVRLYA VVTQEPIYII TEYMENGSLV DFLKTPSGIK DATA SEQUENCE LTINKLLDMA AQIAEGMAFI EERNYIHRDL RAANILVSDT LSCKIADFGL DATA SEQUENCE AXXXXXXXXX XXXXXXXPIK WTAPEAINYG TFTIKSDVWS FGILLTEIVT DATA SEQUENCE HGRIPYPGMT NPEVIQNLER GYRMVRPDNC PEELYQLMRL CWKERPEDRP DATA SEQUENCE TFDYLRSVLE DFFTA 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 236 D HA 0.000 nan 4.640 nan 0.000 0.175 236 D C 0.000 176.355 176.300 0.091 0.000 2.045 236 D CA 0.000 54.078 54.000 0.130 0.000 0.868 236 D CB 0.000 40.898 40.800 0.163 0.000 0.688 237 E N 2.662 122.861 120.200 -0.002 0.000 2.351 237 E HA 0.165 4.514 4.350 -0.002 0.000 0.236 237 E C 0.109 176.463 176.600 -0.410 0.000 1.341 237 E CA 0.089 56.372 56.400 -0.195 0.000 1.579 237 E CB -0.346 29.182 29.700 -0.287 0.000 1.393 237 E HN 0.551 nan 8.360 nan 0.000 0.438 238 W N -0.591 120.718 121.300 0.015 0.000 2.121 238 W HA 0.151 4.814 4.660 0.005 0.000 0.275 238 W C 0.620 177.153 176.519 0.023 0.000 0.903 238 W CA -0.496 56.857 57.345 0.013 0.000 1.253 238 W CB 0.792 30.260 29.460 0.012 0.000 1.016 238 W HN -0.064 nan 8.180 nan 0.000 0.537 239 E N 2.070 122.393 120.200 0.206 0.000 2.313 239 E HA 0.405 4.753 4.350 -0.002 0.000 0.276 239 E C -0.432 176.240 176.600 0.121 0.000 1.031 239 E CA -0.255 56.237 56.400 0.153 0.000 0.857 239 E CB 1.047 30.819 29.700 0.120 0.000 1.040 239 E HN -0.049 nan 8.360 nan 0.000 0.408 240 V N 1.734 121.732 119.914 0.139 0.000 2.888 240 V HA 0.679 4.797 4.120 -0.002 0.000 0.309 240 V C -2.607 173.580 176.094 0.155 0.000 1.114 240 V CA -2.527 59.871 62.300 0.164 0.000 0.940 240 V CB 1.568 33.534 31.823 0.238 0.000 1.021 240 V HN 0.596 nan 8.190 nan 0.000 0.426 241 P HA 0.239 nan 4.420 nan 0.000 0.267 241 P C 0.512 177.886 177.300 0.123 0.000 1.200 241 P CA -0.033 63.126 63.100 0.098 0.000 0.772 241 P CB 0.515 32.258 31.700 0.071 0.000 0.855 242 R N 2.817 123.376 120.500 0.098 0.000 2.237 242 R HA -0.119 4.220 4.340 -0.002 0.000 0.219 242 R C 1.183 177.548 176.300 0.109 0.000 1.080 242 R CA 1.096 57.271 56.100 0.125 0.000 0.995 242 R CB 0.049 30.390 30.300 0.069 0.000 0.875 242 R HN 0.461 nan 8.270 nan 0.000 0.462 243 E N -0.164 120.076 120.200 0.068 0.000 2.482 243 E HA -0.076 4.273 4.350 -0.002 0.000 0.196 243 E C 1.253 177.870 176.600 0.029 0.000 1.047 243 E CA 1.153 57.577 56.400 0.041 0.000 0.869 243 E CB -0.055 29.657 29.700 0.019 0.000 0.836 243 E HN 0.408 nan 8.360 nan 0.000 0.520 244 T N -1.249 113.333 114.554 0.047 0.000 3.113 244 T HA 0.189 4.538 4.350 -0.002 0.000 0.256 244 T C 0.968 175.683 174.700 0.026 0.000 1.131 244 T CA -0.036 62.050 62.100 -0.023 0.000 1.074 244 T CB -0.066 68.781 68.868 -0.035 0.000 0.944 244 T HN -0.013 nan 8.240 nan 0.000 0.516 245 L N 1.099 122.386 121.223 0.107 0.000 2.325 245 L HA 0.709 5.048 4.340 -0.002 0.000 0.278 245 L C -0.361 176.544 176.870 0.059 0.000 1.023 245 L CA -1.186 53.726 54.840 0.119 0.000 0.811 245 L CB 1.838 43.983 42.059 0.143 0.000 1.249 245 L HN -0.066 nan 8.230 nan 0.000 0.431 246 K N 3.346 123.780 120.400 0.056 0.000 2.579 246 K HA 0.462 4.781 4.320 -0.002 0.000 0.250 246 K C -1.522 175.086 176.600 0.013 0.000 0.952 246 K CA -0.434 55.874 56.287 0.034 0.000 0.857 246 K CB 1.023 33.567 32.500 0.074 0.000 1.123 246 K HN 0.233 nan 8.250 nan 0.000 0.433 247 L N 5.228 126.392 121.223 -0.098 0.000 2.319 247 L HA 0.276 4.615 4.340 -0.002 0.000 0.280 247 L C 0.835 177.734 176.870 0.048 0.000 1.099 247 L CA 0.118 54.873 54.840 -0.142 0.000 0.828 247 L CB 1.215 42.895 42.059 -0.632 0.000 1.150 247 L HN 0.611 nan 8.230 nan 0.000 0.442 248 V N 1.552 121.588 119.914 0.204 0.000 2.602 248 V HA 0.175 4.294 4.120 -0.002 0.000 0.235 248 V C 0.516 176.805 176.094 0.324 0.000 1.087 248 V CA 0.258 62.699 62.300 0.234 0.000 1.117 248 V CB 0.153 32.077 31.823 0.167 0.000 0.820 248 V HN 0.826 nan 8.190 nan 0.000 0.490 249 E N 0.718 121.073 120.200 0.259 0.000 2.234 249 E HA 0.383 4.732 4.350 -0.002 0.000 0.266 249 E C -0.517 175.967 176.600 -0.193 0.000 0.877 249 E CA -0.728 55.708 56.400 0.060 0.000 0.758 249 E CB 1.876 31.570 29.700 -0.010 0.000 1.170 249 E HN 0.223 nan 8.360 nan 0.000 0.415 250 R N 3.950 124.001 120.500 -0.748 0.000 2.490 250 R HA 0.205 4.544 4.340 -0.002 0.000 0.280 250 R C 0.603 176.583 176.300 -0.534 0.000 1.077 250 R CA 0.116 55.497 56.100 -1.199 0.000 1.065 250 R CB 0.573 29.968 30.300 -1.509 0.000 1.003 250 R HN 0.680 nan 8.270 nan 0.000 0.470 251 L N 1.956 122.931 121.223 -0.413 0.000 2.537 251 L HA 0.400 4.739 4.340 -0.002 0.000 0.224 251 L C 0.922 177.675 176.870 -0.195 0.000 1.065 251 L CA 0.130 54.842 54.840 -0.213 0.000 0.860 251 L CB 0.786 42.778 42.059 -0.111 0.000 1.086 251 L HN 0.780 nan 8.230 nan 0.000 0.482 252 G N -0.148 108.524 108.800 -0.214 0.000 2.702 252 G HA2 0.668 4.626 3.960 -0.002 0.000 0.296 252 G HA3 0.668 4.626 3.960 -0.002 0.000 0.296 252 G C -2.034 172.807 174.900 -0.098 0.000 1.463 252 G CA 0.069 45.089 45.100 -0.133 0.000 0.890 252 G HN 0.022 nan 8.290 nan 0.000 0.534 253 A N -0.333 122.454 122.820 -0.055 0.000 2.435 253 A HA 1.045 5.363 4.320 -0.002 0.000 0.304 253 A C 0.245 177.841 177.584 0.021 0.000 1.064 253 A CA 0.048 52.081 52.037 -0.007 0.000 0.727 253 A CB 2.011 20.997 19.000 -0.023 0.000 1.284 253 A HN 2.166 nan 8.150 nan 0.000 0.415 254 G N -1.772 107.058 108.800 0.050 0.000 2.782 254 G HA2 0.576 4.534 3.960 -0.002 0.000 0.304 254 G HA3 0.576 4.534 3.960 -0.002 0.000 0.304 254 G C 0.283 175.190 174.900 0.012 0.000 1.315 254 G CA 0.762 45.892 45.100 0.050 0.000 0.791 254 G HN 1.242 nan 8.290 nan 0.000 0.519 255 Q N -1.178 118.595 119.800 -0.046 0.000 2.389 255 Q HA 0.343 4.682 4.340 -0.002 0.000 0.204 255 Q C 1.489 177.259 176.000 -0.383 0.000 0.944 255 Q CA 1.259 56.926 55.803 -0.226 0.000 0.908 255 Q CB -0.363 28.174 28.738 -0.336 0.000 1.002 255 Q HN 0.496 nan 8.270 nan 0.000 0.493 256 F N -1.032 118.952 119.950 0.055 0.000 2.678 256 F HA 0.528 5.053 4.527 -0.002 0.000 0.305 256 F C 1.292 177.132 175.800 0.066 0.000 1.090 256 F CA 0.324 58.363 58.000 0.065 0.000 1.272 256 F CB 1.444 40.507 39.000 0.105 0.000 1.060 256 F HN 0.469 nan 8.300 nan 0.000 0.576 257 G N 0.301 109.211 108.800 0.183 0.000 2.346 257 G HA2 0.176 4.135 3.960 -0.002 0.000 0.294 257 G HA3 0.176 4.135 3.960 -0.002 0.000 0.294 257 G C -1.310 173.698 174.900 0.181 0.000 1.294 257 G CA -0.901 44.298 45.100 0.165 0.000 0.962 257 G HN 0.109 nan 8.290 nan 0.000 0.508 258 E N -1.786 118.546 120.200 0.221 0.000 2.370 258 E HA 0.790 5.139 4.350 -0.002 0.000 0.259 258 E C -1.173 175.579 176.600 0.253 0.000 0.947 258 E CA -1.166 55.355 56.400 0.202 0.000 0.809 258 E CB 2.623 32.462 29.700 0.232 0.000 1.300 258 E HN 0.638 nan 8.360 nan 0.000 0.419 259 V N 0.199 120.203 119.914 0.150 0.000 2.709 259 V HA 0.432 4.551 4.120 -0.002 0.000 0.308 259 V C -1.498 174.648 176.094 0.086 0.000 1.062 259 V CA -0.778 61.626 62.300 0.173 0.000 0.901 259 V CB 1.167 33.032 31.823 0.070 0.000 1.003 259 V HN 0.648 nan 8.190 nan 0.000 0.425 260 W N 3.230 124.519 121.300 -0.019 0.000 2.962 260 W HA 0.743 5.402 4.660 -0.001 0.000 0.341 260 W C -0.251 176.242 176.519 -0.044 0.000 1.155 260 W CA -0.787 56.533 57.345 -0.041 0.000 1.165 260 W CB 1.807 31.220 29.460 -0.079 0.000 1.435 260 W HN 0.368 nan 8.180 nan 0.000 0.546 261 M N 2.553 122.257 119.600 0.173 0.000 2.238 261 M HA 0.729 5.207 4.480 -0.002 0.000 0.350 261 M C -0.392 175.846 176.300 -0.104 0.000 1.138 261 M CA 0.221 55.482 55.300 -0.065 0.000 1.040 261 M CB 0.644 33.087 32.600 -0.263 0.000 1.639 261 M HN 0.664 nan 8.290 nan 0.000 0.451 262 G N 3.616 112.263 108.800 -0.255 0.000 2.815 262 G HA2 0.646 4.605 3.960 -0.002 0.000 0.305 262 G HA3 0.646 4.605 3.960 -0.002 0.000 0.305 262 G C -2.382 172.229 174.900 -0.482 0.000 1.277 262 G CA -0.370 44.583 45.100 -0.246 0.000 0.795 262 G HN 0.604 nan 8.290 nan 0.000 0.528 263 Y N -1.075 119.232 120.300 0.011 0.000 2.477 263 Y HA 0.572 5.120 4.550 -0.003 0.000 0.347 263 Y C -1.184 174.759 175.900 0.072 0.000 0.981 263 Y CA -0.781 57.333 58.100 0.024 0.000 1.033 263 Y CB 2.541 41.001 38.460 -0.001 0.000 1.245 263 Y HN 0.613 nan 8.280 nan 0.000 0.455 264 Y N 3.025 123.384 120.300 0.099 0.000 2.328 264 Y HA 0.331 4.879 4.550 -0.005 0.000 0.337 264 Y C 0.327 176.264 175.900 0.061 0.000 0.966 264 Y CA -1.201 56.918 58.100 0.032 0.000 1.136 264 Y CB 0.761 39.186 38.460 -0.059 0.000 1.170 264 Y HN 0.872 nan 8.280 nan 0.000 0.470 265 N N 4.200 122.605 118.700 -0.491 0.000 2.693 265 N HA -0.285 4.454 4.740 -0.002 0.000 0.249 265 N C 0.990 176.538 175.510 0.064 0.000 1.119 265 N CA 0.763 53.633 53.050 -0.301 0.000 0.717 265 N CB -0.938 37.300 38.487 -0.414 0.000 1.071 265 N HN 1.255 nan 8.380 nan 0.000 0.555 266 G N -0.826 108.007 108.800 0.054 0.000 2.435 266 G HA2 -0.440 3.518 3.960 -0.002 0.000 0.245 266 G HA3 -0.440 3.518 3.960 -0.002 0.000 0.245 266 G C 0.436 175.362 174.900 0.044 0.000 1.073 266 G CA 1.460 46.574 45.100 0.024 0.000 0.638 266 G HN 0.857 nan 8.290 nan 0.000 0.521 267 H N -1.549 117.504 119.070 -0.030 0.000 2.368 267 H HA 0.435 4.989 4.556 -0.003 0.000 0.311 267 H C 1.193 176.634 175.328 0.189 0.000 1.042 267 H CA 0.475 56.535 56.048 0.020 0.000 1.377 267 H CB -0.345 29.423 29.762 0.010 0.000 1.473 267 H HN 0.215 nan 8.280 nan 0.000 0.593 268 T N 2.505 116.736 114.554 -0.538 0.000 2.765 268 T HA 0.007 4.356 4.350 -0.002 0.000 0.284 268 T C 0.004 174.763 174.700 0.098 0.000 0.946 268 T CA 0.045 62.008 62.100 -0.228 0.000 1.185 268 T CB 0.398 69.030 68.868 -0.395 0.000 0.887 268 T HN 0.252 nan 8.240 nan 0.000 0.532 269 K N 3.236 123.710 120.400 0.124 0.000 2.350 269 K HA 0.412 4.731 4.320 -0.002 0.000 0.279 269 K C -0.147 176.475 176.600 0.037 0.000 1.027 269 K CA -0.495 55.738 56.287 -0.090 0.000 0.969 269 K CB 0.356 32.815 32.500 -0.069 0.000 0.954 269 K HN 0.499 nan 8.250 nan 0.000 0.474 270 V N -0.358 119.510 119.914 -0.077 0.000 3.159 270 V HA 0.824 4.942 4.120 -0.002 0.000 0.308 270 V C -1.149 175.025 176.094 0.133 0.000 1.190 270 V CA -1.201 61.180 62.300 0.135 0.000 1.037 270 V CB 1.597 33.527 31.823 0.178 0.000 1.060 270 V HN 0.808 nan 8.190 nan 0.000 0.437 271 A N 1.550 124.500 122.820 0.217 0.000 2.305 271 A HA 0.899 5.217 4.320 -0.002 0.000 0.322 271 A C -0.669 176.990 177.584 0.125 0.000 1.187 271 A CA -0.700 51.464 52.037 0.212 0.000 0.825 271 A CB 1.479 20.591 19.000 0.187 0.000 1.164 271 A HN 1.519 nan 8.150 nan 0.000 0.498 272 V N 2.913 122.896 119.914 0.116 0.000 2.482 272 V HA 0.344 4.462 4.120 -0.002 0.000 0.295 272 V C -0.088 176.082 176.094 0.127 0.000 1.026 272 V CA -0.642 61.688 62.300 0.050 0.000 0.856 272 V CB 1.625 33.357 31.823 -0.151 0.000 1.001 272 V HN 0.929 nan 8.190 nan 0.000 0.424 273 K N 3.405 123.911 120.400 0.177 0.000 2.211 273 K HA 0.634 4.953 4.320 -0.002 0.000 0.275 273 K C -0.023 176.839 176.600 0.437 0.000 1.024 273 K CA -0.178 56.282 56.287 0.288 0.000 0.887 273 K CB 1.166 33.824 32.500 0.263 0.000 1.084 273 K HN 0.829 nan 8.250 nan 0.000 0.463 274 S N 3.951 119.897 115.700 0.410 0.000 2.503 274 S HA 0.398 4.867 4.470 -0.002 0.000 0.301 274 S C -0.765 173.915 174.600 0.134 0.000 1.087 274 S CA -1.108 57.342 58.200 0.416 0.000 1.042 274 S CB 1.381 64.851 63.200 0.451 0.000 1.043 274 S HN 0.524 nan 8.310 nan 0.000 0.489 275 L N 2.253 123.297 121.223 -0.299 0.000 2.305 275 L HA 0.499 4.838 4.340 -0.002 0.000 0.281 275 L C 0.177 176.932 176.870 -0.191 0.000 1.085 275 L CA -0.182 54.330 54.840 -0.547 0.000 0.813 275 L CB 0.710 42.001 42.059 -1.279 0.000 1.157 275 L HN 0.897 nan 8.230 nan 0.000 0.436 276 K N 4.291 124.652 120.400 -0.064 0.000 2.315 276 K HA 0.140 4.459 4.320 -0.002 0.000 0.291 276 K C -0.032 176.541 176.600 -0.044 0.000 1.074 276 K CA -0.265 56.008 56.287 -0.022 0.000 0.936 276 K CB 0.325 32.827 32.500 0.003 0.000 1.049 276 K HN 0.740 nan 8.250 nan 0.000 0.471 277 Q N 3.325 123.091 119.800 -0.058 0.000 2.394 277 Q HA -0.104 4.234 4.340 -0.002 0.000 0.347 277 Q C 1.043 177.027 176.000 -0.027 0.000 1.144 277 Q CA 2.208 57.979 55.803 -0.053 0.000 1.050 277 Q CB 0.159 28.870 28.738 -0.045 0.000 1.188 277 Q HN 0.913 nan 8.270 nan 0.000 0.406 278 G N 1.940 110.730 108.800 -0.016 0.000 2.205 278 G HA2 -0.412 3.546 3.960 -0.002 0.000 0.269 278 G HA3 -0.412 3.546 3.960 -0.002 0.000 0.269 278 G C 0.996 175.909 174.900 0.021 0.000 0.977 278 G CA 1.083 46.184 45.100 0.002 0.000 0.652 278 G HN 0.760 nan 8.290 nan 0.000 0.539 279 S N -0.369 115.351 115.700 0.032 0.000 2.355 279 S HA 0.268 4.736 4.470 -0.002 0.000 0.222 279 S C 1.217 175.972 174.600 0.257 0.000 1.031 279 S CA 1.877 60.120 58.200 0.071 0.000 0.993 279 S CB -0.258 62.995 63.200 0.090 0.000 0.859 279 S HN 1.419 nan 8.310 nan 0.000 0.453 280 M N 0.040 119.790 119.600 0.250 0.000 2.603 280 M HA 0.503 4.982 4.480 -0.002 0.000 0.275 280 M C -0.474 175.901 176.300 0.125 0.000 1.226 280 M CA -0.874 54.565 55.300 0.232 0.000 0.870 280 M CB 1.678 34.427 32.600 0.249 0.000 1.716 280 M HN 0.088 nan 8.290 nan 0.000 0.482 281 S N 0.606 116.363 115.700 0.095 0.000 2.563 281 S HA 0.257 4.726 4.470 -0.002 0.000 0.284 281 S C -2.204 172.450 174.600 0.091 0.000 1.331 281 S CA -0.478 57.763 58.200 0.070 0.000 1.047 281 S CB 0.070 63.302 63.200 0.053 0.000 0.859 281 S HN 0.663 nan 8.310 nan 0.000 0.514 282 P HA -0.081 nan 4.420 nan 0.000 0.216 282 P C 0.706 178.090 177.300 0.140 0.000 1.150 282 P CA 1.248 64.409 63.100 0.102 0.000 0.837 282 P CB -0.019 31.712 31.700 0.052 0.000 0.786 283 D N -0.862 119.587 120.400 0.083 0.000 2.117 283 D HA -0.121 4.518 4.640 -0.002 0.000 0.197 283 D C 1.996 178.326 176.300 0.050 0.000 0.987 283 D CA 1.562 55.596 54.000 0.057 0.000 0.829 283 D CB -0.873 39.946 40.800 0.032 0.000 0.961 283 D HN 0.039 nan 8.370 nan 0.000 0.460 284 A N -0.304 122.551 122.820 0.059 0.000 2.015 284 A HA -0.108 4.210 4.320 -0.002 0.000 0.219 284 A C 1.994 179.606 177.584 0.046 0.000 1.163 284 A CA 0.721 52.775 52.037 0.029 0.000 0.646 284 A CB -0.737 18.276 19.000 0.022 0.000 0.806 284 A HN 0.264 nan 8.150 nan 0.000 0.448 285 F N 0.370 120.296 119.950 -0.039 0.000 2.098 285 F HA 0.034 4.559 4.527 -0.003 0.000 0.294 285 F C 1.659 177.438 175.800 -0.035 0.000 1.107 285 F CA 1.344 59.323 58.000 -0.034 0.000 1.234 285 F CB -0.246 38.759 39.000 0.007 0.000 1.002 285 F HN 0.090 nan 8.300 nan 0.000 0.472 286 L N 0.168 121.408 121.223 0.027 0.000 2.551 286 L HA -0.045 4.294 4.340 -0.002 0.000 0.228 286 L C 2.469 179.251 176.870 -0.147 0.000 1.153 286 L CA 0.566 55.351 54.840 -0.092 0.000 0.851 286 L CB -0.950 41.135 42.059 0.043 0.000 0.959 286 L HN 0.277 nan 8.230 nan 0.000 0.451 287 A N -0.094 122.649 122.820 -0.128 0.000 1.969 287 A HA -0.219 4.099 4.320 -0.002 0.000 0.218 287 A C 2.288 179.763 177.584 -0.181 0.000 1.169 287 A CA 1.435 53.397 52.037 -0.125 0.000 0.635 287 A CB -0.285 18.661 19.000 -0.090 0.000 0.810 287 A HN 0.455 nan 8.150 nan 0.000 0.445 288 E N -0.043 120.009 120.200 -0.247 0.000 2.077 288 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 288 E C 2.153 178.582 176.600 -0.286 0.000 0.989 288 E CA 1.029 57.267 56.400 -0.270 0.000 0.800 288 E CB -0.220 29.277 29.700 -0.338 0.000 0.746 288 E HN 0.558 nan 8.360 nan 0.000 0.452 289 A N 1.304 123.937 122.820 -0.312 0.000 1.933 289 A HA -0.184 4.134 4.320 -0.002 0.000 0.218 289 A C 1.849 179.225 177.584 -0.347 0.000 1.175 289 A CA 1.476 53.320 52.037 -0.322 0.000 0.628 289 A CB -0.477 18.356 19.000 -0.278 0.000 0.814 289 A HN 0.267 nan 8.150 nan 0.000 0.444 290 N N -0.272 118.269 118.700 -0.266 0.000 2.331 290 N HA -0.099 4.640 4.740 -0.002 0.000 0.180 290 N C 1.537 176.912 175.510 -0.226 0.000 1.019 290 N CA 1.228 54.137 53.050 -0.235 0.000 0.881 290 N CB -0.410 37.988 38.487 -0.149 0.000 0.972 290 N HN 0.436 nan 8.380 nan 0.000 0.435 291 L N 0.985 122.073 121.223 -0.225 0.000 2.093 291 L HA 0.059 4.398 4.340 -0.002 0.000 0.208 291 L C 2.086 178.784 176.870 -0.286 0.000 1.085 291 L CA 1.325 56.024 54.840 -0.235 0.000 0.755 291 L CB -0.397 41.528 42.059 -0.224 0.000 0.904 291 L HN 0.040 nan 8.230 nan 0.000 0.435 292 M N -1.002 118.415 119.600 -0.305 0.000 2.254 292 M HA -0.173 4.305 4.480 -0.002 0.000 0.265 292 M C 2.059 178.175 176.300 -0.306 0.000 1.066 292 M CA 1.477 56.594 55.300 -0.305 0.000 1.123 292 M CB -0.247 32.163 32.600 -0.317 0.000 1.388 292 M HN 0.125 nan 8.290 nan 0.000 0.425 293 K N -0.055 120.107 120.400 -0.397 0.000 2.209 293 K HA -0.132 4.187 4.320 -0.002 0.000 0.204 293 K C 1.816 178.351 176.600 -0.109 0.000 1.048 293 K CA 0.818 56.891 56.287 -0.357 0.000 0.940 293 K CB -0.067 32.185 32.500 -0.414 0.000 0.729 293 K HN 0.326 nan 8.250 nan 0.000 0.451 294 Q N 0.012 119.738 119.800 -0.122 0.000 2.403 294 Q HA 0.109 4.448 4.340 -0.002 0.000 0.203 294 Q C 0.285 176.280 176.000 -0.008 0.000 0.932 294 Q CA 0.602 56.371 55.803 -0.057 0.000 0.945 294 Q CB 0.593 29.273 28.738 -0.096 0.000 1.045 294 Q HN 0.308 nan 8.270 nan 0.000 0.511 295 L N 1.425 122.644 121.223 -0.007 0.000 2.678 295 L HA 0.316 4.654 4.340 -0.002 0.000 0.250 295 L C -0.527 176.440 176.870 0.162 0.000 1.455 295 L CA -0.151 54.797 54.840 0.180 0.000 0.823 295 L CB 0.772 42.800 42.059 -0.050 0.000 1.107 295 L HN -0.170 nan 8.230 nan 0.000 0.514 296 Q N 1.672 121.546 119.800 0.123 0.000 2.296 296 Q HA 0.428 4.767 4.340 -0.002 0.000 0.257 296 Q C -0.760 175.092 176.000 -0.247 0.000 0.942 296 Q CA -0.135 55.654 55.803 -0.024 0.000 0.939 296 Q CB 1.778 30.542 28.738 0.044 0.000 1.198 296 Q HN 0.254 nan 8.270 nan 0.000 0.429 297 H N 1.458 120.270 119.070 -0.430 0.000 3.112 297 H HA -0.002 4.553 4.556 -0.002 0.000 0.347 297 H C -0.215 174.921 175.328 -0.319 0.000 1.188 297 H CA -0.291 55.404 56.048 -0.589 0.000 1.240 297 H CB 1.533 30.583 29.762 -1.188 0.000 1.920 297 H HN 0.795 nan 8.280 nan 0.000 0.535 298 Q N 2.037 121.633 119.800 -0.340 0.000 2.561 298 Q HA 0.001 4.340 4.340 -0.002 0.000 0.217 298 Q C 0.315 176.344 176.000 0.047 0.000 0.980 298 Q CA 0.770 56.500 55.803 -0.121 0.000 0.927 298 Q CB 0.299 28.933 28.738 -0.174 0.000 0.980 298 Q HN 0.245 nan 8.270 nan 0.000 0.525 299 R N -0.125 120.541 120.500 0.276 0.000 2.362 299 R HA 0.307 4.645 4.340 -0.002 0.000 0.227 299 R C -0.509 175.774 176.300 -0.029 0.000 0.905 299 R CA -0.014 56.131 56.100 0.076 0.000 1.067 299 R CB 0.407 30.692 30.300 -0.025 0.000 1.078 299 R HN 0.181 nan 8.270 nan 0.000 0.516 300 L N -0.341 120.859 121.223 -0.037 0.000 2.342 300 L HA 0.351 4.690 4.340 -0.002 0.000 0.271 300 L C 0.013 176.831 176.870 -0.088 0.000 1.008 300 L CA -0.903 53.897 54.840 -0.067 0.000 0.818 300 L CB 1.804 43.828 42.059 -0.060 0.000 1.296 300 L HN -0.294 nan 8.230 nan 0.000 0.427 301 V N 3.777 123.627 119.914 -0.108 0.000 2.814 301 V HA 0.052 4.171 4.120 -0.002 0.000 0.307 301 V C 0.437 176.443 176.094 -0.146 0.000 1.089 301 V CA 0.056 62.279 62.300 -0.128 0.000 1.212 301 V CB 0.525 32.271 31.823 -0.128 0.000 0.912 301 V HN 0.827 nan 8.190 nan 0.000 0.497 302 R N 5.399 125.788 120.500 -0.185 0.000 2.229 302 R HA 0.449 4.788 4.340 -0.002 0.000 0.328 302 R C -0.718 175.448 176.300 -0.224 0.000 1.009 302 R CA -0.906 55.083 56.100 -0.184 0.000 0.864 302 R CB 1.127 31.318 30.300 -0.182 0.000 1.085 302 R HN 0.751 nan 8.270 nan 0.000 0.453 303 L N 5.555 126.703 121.223 -0.126 0.000 2.477 303 L HA 0.053 4.392 4.340 -0.002 0.000 0.272 303 L C -0.350 176.645 176.870 0.208 0.000 1.157 303 L CA 0.515 55.304 54.840 -0.085 0.000 0.889 303 L CB 0.439 42.321 42.059 -0.296 0.000 1.158 303 L HN 0.695 nan 8.230 nan 0.000 0.473 304 Y N 4.524 124.905 120.300 0.135 0.000 2.301 304 Y HA 0.565 5.114 4.550 -0.003 0.000 0.295 304 Y C 1.108 177.130 175.900 0.205 0.000 1.126 304 Y CA 0.173 58.350 58.100 0.128 0.000 1.154 304 Y CB -0.060 38.380 38.460 -0.032 0.000 1.075 304 Y HN 0.756 nan 8.280 nan 0.000 0.534 305 A N -1.042 121.992 122.820 0.357 0.000 2.515 305 A HA 0.608 4.927 4.320 -0.002 0.000 0.292 305 A C -1.671 176.048 177.584 0.225 0.000 1.065 305 A CA -0.094 52.131 52.037 0.313 0.000 0.641 305 A CB 0.426 19.497 19.000 0.119 0.000 1.306 305 A HN 0.206 nan 8.150 nan 0.000 0.441 306 V N -2.391 117.658 119.914 0.225 0.000 3.078 306 V HA 0.911 5.030 4.120 -0.002 0.000 0.311 306 V C -1.157 175.055 176.094 0.197 0.000 1.138 306 V CA -0.787 61.629 62.300 0.194 0.000 1.007 306 V CB 1.698 33.602 31.823 0.134 0.000 1.045 306 V HN 1.219 nan 8.190 nan 0.000 0.432 307 V N 2.840 122.876 119.914 0.204 0.000 2.325 307 V HA 0.342 4.461 4.120 -0.002 0.000 0.280 307 V C 1.243 177.382 176.094 0.076 0.000 1.016 307 V CA 0.507 62.884 62.300 0.128 0.000 0.818 307 V CB 1.129 33.008 31.823 0.092 0.000 1.019 307 V HN 1.164 nan 8.190 nan 0.000 0.434 308 T N 0.224 114.821 114.554 0.073 0.000 3.252 308 T HA 0.204 4.553 4.350 -0.002 0.000 0.250 308 T C 0.550 175.260 174.700 0.016 0.000 1.123 308 T CA 0.798 62.935 62.100 0.061 0.000 1.006 308 T CB -0.114 68.795 68.868 0.068 0.000 0.992 308 T HN 0.819 nan 8.240 nan 0.000 0.547 309 Q N 1.147 120.933 119.800 -0.023 0.000 2.312 309 Q HA 0.437 4.775 4.340 -0.002 0.000 0.263 309 Q C -0.323 175.608 176.000 -0.114 0.000 0.995 309 Q CA -0.970 54.803 55.803 -0.050 0.000 0.853 309 Q CB 0.460 29.174 28.738 -0.039 0.000 1.300 309 Q HN 0.738 nan 8.270 nan 0.000 0.448 310 E N 2.347 122.483 120.200 -0.105 0.000 2.465 310 E HA 0.174 4.522 4.350 -0.002 0.000 0.260 310 E C -1.951 174.542 176.600 -0.178 0.000 0.980 310 E CA -1.206 55.106 56.400 -0.146 0.000 0.927 310 E CB 0.082 29.723 29.700 -0.100 0.000 0.934 310 E HN 0.488 nan 8.360 nan 0.000 0.459 311 P HA 0.128 nan 4.420 nan 0.000 0.275 311 P C -0.284 176.727 177.300 -0.482 0.000 1.227 311 P CA -0.045 62.864 63.100 -0.318 0.000 0.781 311 P CB 0.534 32.066 31.700 -0.281 0.000 0.906 312 I N 2.838 123.214 120.570 -0.324 0.000 2.519 312 I HA 0.188 4.356 4.170 -0.002 0.000 0.287 312 I C -0.256 175.889 176.117 0.047 0.000 1.047 312 I CA -0.173 61.028 61.300 -0.166 0.000 1.381 312 I CB 0.246 38.226 38.000 -0.033 0.000 1.417 312 I HN 0.260 nan 8.210 nan 0.000 0.540 313 Y N 5.233 125.661 120.300 0.215 0.000 2.477 313 Y HA 0.563 5.111 4.550 -0.003 0.000 0.347 313 Y C -0.133 175.917 175.900 0.250 0.000 0.981 313 Y CA -1.393 56.852 58.100 0.242 0.000 1.033 313 Y CB 1.738 40.279 38.460 0.136 0.000 1.245 313 Y HN 0.297 nan 8.280 nan 0.000 0.455 314 I N 5.109 125.913 120.570 0.390 0.000 2.411 314 I HA 0.352 4.521 4.170 -0.002 0.000 0.284 314 I C -1.079 175.119 176.117 0.136 0.000 1.012 314 I CA -0.588 60.806 61.300 0.155 0.000 1.119 314 I CB 0.956 38.935 38.000 -0.035 0.000 1.261 314 I HN 0.357 nan 8.210 nan 0.000 0.448 315 I N 5.934 126.582 120.570 0.131 0.000 2.412 315 I HA 0.480 4.649 4.170 -0.002 0.000 0.296 315 I C 0.547 176.731 176.117 0.112 0.000 0.987 315 I CA -0.022 61.354 61.300 0.127 0.000 1.180 315 I CB 1.932 40.021 38.000 0.148 0.000 1.340 315 I HN 0.562 nan 8.210 nan 0.000 0.455 316 T N 0.908 115.508 114.554 0.076 0.000 2.838 316 T HA 0.593 4.941 4.350 -0.002 0.000 0.292 316 T C -0.547 174.053 174.700 -0.167 0.000 1.113 316 T CA -1.103 60.941 62.100 -0.094 0.000 1.008 316 T CB 1.246 70.047 68.868 -0.111 0.000 1.259 316 T HN 0.618 nan 8.240 nan 0.000 0.520 317 E N 0.260 120.061 120.200 -0.665 0.000 2.418 317 E HA 0.193 4.541 4.350 -0.002 0.000 0.261 317 E C -1.235 175.344 176.600 -0.035 0.000 1.070 317 E CA -0.736 55.378 56.400 -0.477 0.000 0.931 317 E CB 0.276 29.627 29.700 -0.582 0.000 0.954 317 E HN 0.626 nan 8.360 nan 0.000 0.439 318 Y N 2.348 122.643 120.300 -0.008 0.000 2.341 318 Y HA 0.274 4.823 4.550 -0.003 0.000 0.337 318 Y C -0.684 175.205 175.900 -0.017 0.000 1.014 318 Y CA -1.186 56.904 58.100 -0.016 0.000 1.111 318 Y CB 1.235 39.680 38.460 -0.024 0.000 1.194 318 Y HN 0.444 nan 8.280 nan 0.000 0.462 319 M N 5.536 124.821 119.600 -0.526 0.000 2.101 319 M HA 0.191 4.670 4.480 -0.002 0.000 0.340 319 M C 0.847 176.892 176.300 -0.424 0.000 1.057 319 M CA -0.529 54.574 55.300 -0.329 0.000 0.984 319 M CB 1.518 33.968 32.600 -0.249 0.000 1.560 319 M HN 0.780 nan 8.290 nan 0.000 0.435 320 E N 2.129 122.267 120.200 -0.103 0.000 2.086 320 E HA -0.187 4.162 4.350 -0.002 0.000 0.200 320 E C 0.856 177.436 176.600 -0.033 0.000 1.012 320 E CA 1.612 58.037 56.400 0.041 0.000 0.812 320 E CB 0.103 29.847 29.700 0.073 0.000 0.743 320 E HN 0.604 nan 8.360 nan 0.000 0.453 321 N N 0.346 118.969 118.700 -0.128 0.000 2.449 321 N HA 0.030 4.769 4.740 -0.002 0.000 0.191 321 N C 1.128 176.597 175.510 -0.069 0.000 1.161 321 N CA 0.777 53.760 53.050 -0.112 0.000 0.863 321 N CB 0.607 38.829 38.487 -0.442 0.000 0.980 321 N HN 0.189 nan 8.380 nan 0.000 0.458 322 G N 1.228 109.941 108.800 -0.146 0.000 2.574 322 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.282 322 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.282 322 G C 0.055 174.936 174.900 -0.033 0.000 1.257 322 G CA 0.347 45.371 45.100 -0.128 0.000 0.956 322 G HN 0.526 nan 8.290 nan 0.000 0.560 323 S N -0.345 115.364 115.700 0.015 0.000 2.573 323 S HA 0.354 4.823 4.470 -0.002 0.000 0.277 323 S C 1.475 176.155 174.600 0.133 0.000 1.346 323 S CA 0.414 58.674 58.200 0.099 0.000 1.034 323 S CB 1.505 64.760 63.200 0.091 0.000 0.879 323 S HN 1.812 nan 8.310 nan 0.000 0.528 324 L N 3.637 124.940 121.223 0.133 0.000 2.093 324 L HA 0.045 4.384 4.340 -0.002 0.000 0.208 324 L C 2.409 179.379 176.870 0.167 0.000 1.085 324 L CA 1.560 56.501 54.840 0.168 0.000 0.755 324 L CB -0.790 41.336 42.059 0.112 0.000 0.904 324 L HN 0.741 nan 8.230 nan 0.000 0.435 325 V N -0.476 119.512 119.914 0.123 0.000 2.427 325 V HA -0.241 3.878 4.120 -0.002 0.000 0.248 325 V C 2.098 178.252 176.094 0.099 0.000 1.051 325 V CA 2.192 64.557 62.300 0.108 0.000 1.048 325 V CB -0.394 31.490 31.823 0.101 0.000 0.666 325 V HN 0.529 nan 8.190 nan 0.000 0.456 326 D N -0.695 119.768 120.400 0.106 0.000 2.110 326 D HA -0.129 4.510 4.640 -0.002 0.000 0.202 326 D C 1.867 178.235 176.300 0.113 0.000 0.975 326 D CA 1.343 55.398 54.000 0.091 0.000 0.839 326 D CB -0.333 40.514 40.800 0.079 0.000 0.996 326 D HN 0.491 nan 8.370 nan 0.000 0.464 327 F N 1.790 121.755 119.950 0.026 0.000 2.120 327 F HA -0.151 4.376 4.527 -0.001 0.000 0.300 327 F C 2.056 177.886 175.800 0.050 0.000 1.095 327 F CA 1.085 59.103 58.000 0.030 0.000 1.249 327 F CB -0.415 38.597 39.000 0.021 0.000 0.995 327 F HN -0.106 nan 8.300 nan 0.000 0.480 328 L N -0.199 120.953 121.223 -0.118 0.000 2.456 328 L HA -0.160 4.179 4.340 -0.002 0.000 0.224 328 L C 1.817 178.633 176.870 -0.091 0.000 1.148 328 L CA 1.076 55.825 54.840 -0.151 0.000 0.825 328 L CB -0.531 41.525 42.059 -0.005 0.000 0.937 328 L HN 0.071 nan 8.230 nan 0.000 0.450 329 K N -0.369 119.982 120.400 -0.081 0.000 2.387 329 K HA 0.073 4.391 4.320 -0.002 0.000 0.198 329 K C 0.696 177.247 176.600 -0.081 0.000 1.022 329 K CA -0.026 56.233 56.287 -0.047 0.000 1.128 329 K CB 0.286 32.786 32.500 -0.000 0.000 0.853 329 K HN 0.310 nan 8.250 nan 0.000 0.523 330 T N -2.146 112.308 114.554 -0.167 0.000 2.902 330 T HA 0.200 4.549 4.350 -0.002 0.000 0.280 330 T C -2.072 172.549 174.700 -0.130 0.000 0.992 330 T CA -1.896 60.125 62.100 -0.131 0.000 1.015 330 T CB 1.448 70.237 68.868 -0.131 0.000 1.044 330 T HN -0.266 nan 8.240 nan 0.000 0.520 331 P HA -0.110 nan 4.420 nan 0.000 0.217 331 P C 1.720 178.978 177.300 -0.071 0.000 1.151 331 P CA 1.069 64.137 63.100 -0.055 0.000 0.849 331 P CB -0.015 31.673 31.700 -0.020 0.000 0.787 332 S N -1.035 114.615 115.700 -0.084 0.000 2.335 332 S HA -0.046 4.423 4.470 -0.002 0.000 0.217 332 S C 2.210 176.696 174.600 -0.189 0.000 1.032 332 S CA 1.441 59.596 58.200 -0.075 0.000 0.985 332 S CB -1.452 61.769 63.200 0.036 0.000 0.896 332 S HN 0.227 nan 8.310 nan 0.000 0.445 333 G N 1.687 110.177 108.800 -0.516 0.000 2.513 333 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.219 333 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.219 333 G C 1.300 176.152 174.900 -0.080 0.000 1.160 333 G CA 1.176 45.924 45.100 -0.586 0.000 0.767 333 G HN 0.447 nan 8.290 nan 0.000 0.571 334 I N 0.655 121.168 120.570 -0.095 0.000 2.423 334 I HA -0.133 4.036 4.170 -0.002 0.000 0.254 334 I C 2.392 178.385 176.117 -0.207 0.000 1.151 334 I CA 1.378 62.592 61.300 -0.144 0.000 1.421 334 I CB 0.077 37.978 38.000 -0.165 0.000 1.079 334 I HN 0.157 nan 8.210 nan 0.000 0.431 335 K N -0.075 120.287 120.400 -0.064 0.000 2.374 335 K HA 0.215 4.533 4.320 -0.002 0.000 0.196 335 K C 0.270 176.910 176.600 0.067 0.000 1.023 335 K CA -0.073 56.199 56.287 -0.026 0.000 1.103 335 K CB 0.126 32.611 32.500 -0.024 0.000 0.848 335 K HN 0.199 nan 8.250 nan 0.000 0.528 336 L N 3.047 124.363 121.223 0.155 0.000 2.540 336 L HA -0.035 4.304 4.340 -0.002 0.000 0.276 336 L C 1.011 177.973 176.870 0.154 0.000 1.212 336 L CA 0.040 54.969 54.840 0.147 0.000 0.893 336 L CB -0.228 41.907 42.059 0.127 0.000 1.138 336 L HN 0.249 nan 8.230 nan 0.000 0.491 337 T N -0.236 114.366 114.554 0.080 0.000 2.813 337 T HA 0.086 4.434 4.350 -0.002 0.000 0.297 337 T C 1.114 175.849 174.700 0.058 0.000 1.036 337 T CA -0.675 61.457 62.100 0.054 0.000 1.044 337 T CB 1.212 70.078 68.868 -0.003 0.000 0.993 337 T HN 0.499 nan 8.240 nan 0.000 0.535 338 I N 1.411 122.022 120.570 0.068 0.000 2.335 338 I HA -0.183 3.986 4.170 -0.002 0.000 0.251 338 I C 2.122 178.334 176.117 0.157 0.000 1.129 338 I CA 1.493 62.865 61.300 0.120 0.000 1.402 338 I CB -0.655 37.465 38.000 0.199 0.000 1.069 338 I HN 0.651 nan 8.210 nan 0.000 0.424 339 N N 0.578 119.273 118.700 -0.009 0.000 2.084 339 N HA -0.252 4.487 4.740 -0.002 0.000 0.190 339 N C 1.909 177.467 175.510 0.080 0.000 1.030 339 N CA 1.511 54.526 53.050 -0.060 0.000 0.849 339 N CB -0.296 37.996 38.487 -0.324 0.000 1.012 339 N HN 0.279 nan 8.380 nan 0.000 0.423 340 K N 1.972 122.395 120.400 0.039 0.000 2.026 340 K HA -0.016 4.303 4.320 -0.002 0.000 0.208 340 K C 2.114 178.750 176.600 0.060 0.000 1.048 340 K CA 0.966 57.286 56.287 0.055 0.000 0.929 340 K CB -0.619 31.915 32.500 0.057 0.000 0.713 340 K HN 0.118 nan 8.250 nan 0.000 0.439 341 L N 0.292 121.540 121.223 0.042 0.000 2.042 341 L HA -0.180 4.158 4.340 -0.002 0.000 0.210 341 L C 2.416 179.293 176.870 0.011 0.000 1.076 341 L CA 1.207 56.048 54.840 0.001 0.000 0.749 341 L CB -0.469 41.554 42.059 -0.060 0.000 0.893 341 L HN 0.171 nan 8.230 nan 0.000 0.432 342 L N -0.460 120.793 121.223 0.050 0.000 2.093 342 L HA -0.225 4.114 4.340 -0.002 0.000 0.208 342 L C 2.198 179.100 176.870 0.053 0.000 1.085 342 L CA 1.266 56.115 54.840 0.016 0.000 0.755 342 L CB -0.489 41.596 42.059 0.043 0.000 0.904 342 L HN 0.297 nan 8.230 nan 0.000 0.435 343 D N 0.018 120.472 120.400 0.090 0.000 2.144 343 D HA -0.212 4.427 4.640 -0.002 0.000 0.199 343 D C 2.319 178.654 176.300 0.059 0.000 0.984 343 D CA 1.302 55.350 54.000 0.079 0.000 0.834 343 D CB 0.097 40.943 40.800 0.078 0.000 0.955 343 D HN 0.173 nan 8.370 nan 0.000 0.465 344 M N -0.241 119.389 119.600 0.051 0.000 2.175 344 M HA -0.053 4.426 4.480 -0.002 0.000 0.264 344 M C 2.284 178.620 176.300 0.061 0.000 1.063 344 M CA 1.286 56.614 55.300 0.047 0.000 1.119 344 M CB -0.119 32.507 32.600 0.044 0.000 1.377 344 M HN 0.112 nan 8.290 nan 0.000 0.415 345 A N 0.428 123.284 122.820 0.059 0.000 1.898 345 A HA 0.008 4.327 4.320 -0.002 0.000 0.216 345 A C 2.375 180.069 177.584 0.183 0.000 1.181 345 A CA 1.712 53.822 52.037 0.121 0.000 0.620 345 A CB -0.841 18.187 19.000 0.047 0.000 0.819 345 A HN 0.467 nan 8.150 nan 0.000 0.442 346 A N -0.533 122.346 122.820 0.098 0.000 1.908 346 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 346 A C 2.138 179.752 177.584 0.050 0.000 1.181 346 A CA 1.716 53.794 52.037 0.067 0.000 0.627 346 A CB -0.633 18.398 19.000 0.051 0.000 0.818 346 A HN 0.650 nan 8.150 nan 0.000 0.445 347 Q N -0.567 119.263 119.800 0.051 0.000 2.061 347 Q HA -0.161 4.178 4.340 -0.002 0.000 0.204 347 Q C 2.105 178.112 176.000 0.013 0.000 0.984 347 Q CA 1.732 57.553 55.803 0.030 0.000 0.846 347 Q CB -0.384 28.371 28.738 0.028 0.000 0.902 347 Q HN 0.764 nan 8.270 nan 0.000 0.421 348 I N 0.640 121.243 120.570 0.054 0.000 2.286 348 I HA -0.273 3.896 4.170 -0.002 0.000 0.248 348 I C 2.450 178.531 176.117 -0.060 0.000 1.115 348 I CA 0.928 62.258 61.300 0.051 0.000 1.392 348 I CB -0.454 37.669 38.000 0.205 0.000 1.065 348 I HN 0.151 nan 8.210 nan 0.000 0.418 349 A N 0.261 123.051 122.820 -0.050 0.000 1.902 349 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 349 A C 2.354 179.822 177.584 -0.194 0.000 1.181 349 A CA 1.887 53.767 52.037 -0.261 0.000 0.623 349 A CB -0.619 18.284 19.000 -0.162 0.000 0.818 349 A HN 0.494 nan 8.150 nan 0.000 0.443 350 E N -0.590 119.549 120.200 -0.102 0.000 2.077 350 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 350 E C 2.107 178.597 176.600 -0.183 0.000 0.989 350 E CA 1.036 57.387 56.400 -0.080 0.000 0.800 350 E CB -0.392 29.302 29.700 -0.011 0.000 0.746 350 E HN 0.530 nan 8.360 nan 0.000 0.452 351 G N 0.806 109.472 108.800 -0.225 0.000 2.422 351 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.218 351 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.218 351 G C 1.477 176.222 174.900 -0.258 0.000 1.146 351 G CA 0.689 45.611 45.100 -0.296 0.000 0.769 351 G HN 0.175 nan 8.290 nan 0.000 0.547 352 M N 1.108 120.451 119.600 -0.428 0.000 2.296 352 M HA 0.165 4.643 4.480 -0.002 0.000 0.265 352 M C 2.878 178.884 176.300 -0.490 0.000 1.064 352 M CA 0.768 55.608 55.300 -0.767 0.000 1.109 352 M CB -1.009 30.415 32.600 -1.960 0.000 1.396 352 M HN 0.319 nan 8.290 nan 0.000 0.430 353 A N -0.414 122.270 122.820 -0.225 0.000 1.930 353 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 353 A C 2.081 179.679 177.584 0.023 0.000 1.175 353 A CA 1.080 53.127 52.037 0.017 0.000 0.627 353 A CB -0.945 18.084 19.000 0.049 0.000 0.815 353 A HN 0.411 nan 8.150 nan 0.000 0.443 354 F N 0.804 120.642 119.950 -0.186 0.000 2.069 354 F HA -0.175 4.350 4.527 -0.003 0.000 0.298 354 F C 1.950 177.704 175.800 -0.077 0.000 1.113 354 F CA 1.747 59.652 58.000 -0.157 0.000 1.214 354 F CB -0.396 38.374 39.000 -0.383 0.000 0.978 354 F HN 0.177 nan 8.300 nan 0.000 0.474 355 I N 0.286 120.758 120.570 -0.163 0.000 2.208 355 I HA -0.304 3.865 4.170 -0.002 0.000 0.245 355 I C 2.441 178.505 176.117 -0.087 0.000 1.097 355 I CA 1.771 62.984 61.300 -0.144 0.000 1.363 355 I CB -0.524 37.512 38.000 0.060 0.000 1.051 355 I HN 0.253 nan 8.210 nan 0.000 0.413 356 E N 1.612 121.800 120.200 -0.020 0.000 2.023 356 E HA -0.319 4.030 4.350 -0.002 0.000 0.196 356 E C 1.920 178.511 176.600 -0.014 0.000 1.003 356 E CA 2.224 58.663 56.400 0.065 0.000 0.809 356 E CB -0.331 29.476 29.700 0.178 0.000 0.755 356 E HN 0.513 nan 8.360 nan 0.000 0.449 357 E N -0.117 120.047 120.200 -0.059 0.000 2.049 357 E HA -0.272 4.077 4.350 -0.002 0.000 0.198 357 E C 2.074 178.588 176.600 -0.142 0.000 1.007 357 E CA 1.633 57.985 56.400 -0.080 0.000 0.809 357 E CB -0.288 29.375 29.700 -0.062 0.000 0.749 357 E HN 0.102 nan 8.360 nan 0.000 0.450 358 R N 0.484 120.805 120.500 -0.299 0.000 2.328 358 R HA 0.061 4.400 4.340 -0.002 0.000 0.200 358 R C -0.381 175.844 176.300 -0.126 0.000 0.983 358 R CA 0.799 56.730 56.100 -0.282 0.000 1.062 358 R CB -0.688 29.282 30.300 -0.550 0.000 0.956 358 R HN 0.366 nan 8.270 nan 0.000 0.479 359 N N -0.900 117.760 118.700 -0.067 0.000 2.714 359 N HA -0.304 4.434 4.740 -0.002 0.000 0.253 359 N C -1.376 174.163 175.510 0.048 0.000 1.024 359 N CA 0.915 53.962 53.050 -0.005 0.000 0.726 359 N CB -0.876 37.606 38.487 -0.009 0.000 0.908 359 N HN 0.329 nan 8.380 nan 0.000 0.542 360 Y N 0.184 120.429 120.300 -0.092 0.000 2.528 360 Y HA 0.769 5.318 4.550 -0.001 0.000 0.335 360 Y C -0.439 175.444 175.900 -0.029 0.000 1.093 360 Y CA -1.167 56.885 58.100 -0.081 0.000 1.134 360 Y CB 1.131 39.518 38.460 -0.121 0.000 1.253 360 Y HN 0.070 nan 8.280 nan 0.000 0.478 361 I N 4.650 124.781 120.570 -0.731 0.000 2.436 361 I HA 0.172 4.340 4.170 -0.002 0.000 0.289 361 I C 0.563 176.253 176.117 -0.711 0.000 1.010 361 I CA -0.668 60.366 61.300 -0.443 0.000 1.098 361 I CB 1.677 39.541 38.000 -0.227 0.000 1.266 361 I HN 0.786 nan 8.210 nan 0.000 0.434 362 H N 6.428 125.305 119.070 -0.321 0.000 2.333 362 H HA 0.071 4.626 4.556 -0.002 0.000 0.302 362 H C 1.159 176.390 175.328 -0.161 0.000 1.075 362 H CA 1.818 57.753 56.048 -0.189 0.000 1.348 362 H CB 0.478 30.238 29.762 -0.003 0.000 1.393 362 H HN 0.612 nan 8.280 nan 0.000 0.509 363 R N -0.772 119.818 120.500 0.150 0.000 3.862 363 R HA -0.201 4.137 4.340 -0.002 0.000 0.470 363 R C -0.515 175.905 176.300 0.200 0.000 0.879 363 R CA 1.415 57.564 56.100 0.081 0.000 1.508 363 R CB -1.412 28.677 30.300 -0.352 0.000 2.170 363 R HN 0.361 nan 8.270 nan 0.000 0.496 364 D N 0.058 120.688 120.400 0.382 0.000 3.220 364 D HA 0.159 4.798 4.640 -0.002 0.000 0.309 364 D C -1.471 174.842 176.300 0.023 0.000 1.276 364 D CA -0.365 53.766 54.000 0.218 0.000 0.736 364 D CB 0.428 41.304 40.800 0.128 0.000 1.304 364 D HN 0.004 nan 8.370 nan 0.000 0.582 365 L N 2.967 124.130 121.223 -0.100 0.000 2.363 365 L HA 0.477 4.816 4.340 -0.002 0.000 0.286 365 L C -0.033 176.778 176.870 -0.098 0.000 1.106 365 L CA 0.455 55.127 54.840 -0.280 0.000 0.859 365 L CB -0.395 41.596 42.059 -0.113 0.000 1.223 365 L HN 0.314 nan 8.230 nan 0.000 0.446 366 R N 3.232 123.590 120.500 -0.237 0.000 2.734 366 R HA 0.724 5.063 4.340 -0.002 0.000 0.271 366 R C 0.354 176.558 176.300 -0.160 0.000 1.021 366 R CA -0.346 55.561 56.100 -0.322 0.000 0.893 366 R CB 0.552 30.131 30.300 -1.202 0.000 1.244 366 R HN 0.242 nan 8.270 nan 0.000 0.464 367 A N 1.159 123.963 122.820 -0.026 0.000 1.958 367 A HA -0.211 4.108 4.320 -0.002 0.000 0.221 367 A C 2.161 179.757 177.584 0.019 0.000 1.178 367 A CA 2.404 54.459 52.037 0.031 0.000 0.642 367 A CB -1.064 17.999 19.000 0.105 0.000 0.816 367 A HN 0.880 nan 8.150 nan 0.000 0.453 368 A N -0.818 121.980 122.820 -0.036 0.000 2.125 368 A HA -0.119 4.200 4.320 -0.002 0.000 0.219 368 A C 1.544 179.235 177.584 0.178 0.000 1.156 368 A CA 1.494 53.556 52.037 0.042 0.000 0.671 368 A CB -0.372 18.606 19.000 -0.036 0.000 0.794 368 A HN 0.513 nan 8.150 nan 0.000 0.459 369 N N -0.223 118.491 118.700 0.023 0.000 2.238 369 N HA 0.216 4.955 4.740 -0.002 0.000 0.222 369 N C -0.715 174.708 175.510 -0.145 0.000 1.133 369 N CA 0.119 53.102 53.050 -0.112 0.000 0.854 369 N CB 0.568 38.963 38.487 -0.153 0.000 1.041 369 N HN 0.237 nan 8.380 nan 0.000 0.510 370 I N 1.514 122.083 120.570 -0.001 0.000 2.433 370 I HA 0.361 4.530 4.170 -0.002 0.000 0.292 370 I C 0.231 176.385 176.117 0.062 0.000 1.001 370 I CA -0.569 60.729 61.300 -0.004 0.000 1.119 370 I CB 1.877 39.882 38.000 0.008 0.000 1.289 370 I HN -0.235 nan 8.210 nan 0.000 0.438 371 L N 5.700 126.940 121.223 0.028 0.000 2.360 371 L HA 0.608 4.946 4.340 -0.002 0.000 0.271 371 L C -0.454 176.386 176.870 -0.050 0.000 1.057 371 L CA -0.866 53.988 54.840 0.023 0.000 0.803 371 L CB 2.075 44.140 42.059 0.010 0.000 1.207 371 L HN 0.216 nan 8.230 nan 0.000 0.445 372 V N 1.169 121.014 119.914 -0.115 0.000 2.487 372 V HA 0.326 4.444 4.120 -0.002 0.000 0.298 372 V C 0.106 176.060 176.094 -0.233 0.000 1.028 372 V CA -0.558 61.616 62.300 -0.210 0.000 0.860 372 V CB 1.640 33.221 31.823 -0.403 0.000 0.991 372 V HN 0.834 nan 8.190 nan 0.000 0.427 373 S N 2.271 117.863 115.700 -0.179 0.000 2.626 373 S HA 0.080 4.549 4.470 -0.002 0.000 0.257 373 S C 1.127 175.633 174.600 -0.158 0.000 1.288 373 S CA -0.412 57.706 58.200 -0.136 0.000 0.980 373 S CB 0.495 63.645 63.200 -0.083 0.000 0.975 373 S HN 0.847 nan 8.310 nan 0.000 0.577 374 D N 1.170 121.520 120.400 -0.083 0.000 2.149 374 D HA -0.075 4.563 4.640 -0.002 0.000 0.201 374 D C 1.719 177.986 176.300 -0.055 0.000 0.972 374 D CA 1.465 55.431 54.000 -0.056 0.000 0.835 374 D CB -0.197 40.604 40.800 0.001 0.000 0.966 374 D HN 0.687 nan 8.370 nan 0.000 0.476 375 T N -1.023 113.504 114.554 -0.044 0.000 3.272 375 T HA 0.110 4.458 4.350 -0.002 0.000 0.250 375 T C 1.021 175.695 174.700 -0.043 0.000 1.082 375 T CA -0.252 61.833 62.100 -0.026 0.000 0.968 375 T CB 0.166 69.028 68.868 -0.010 0.000 1.015 375 T HN -0.016 nan 8.240 nan 0.000 0.563 376 L N 0.203 121.363 121.223 -0.105 0.000 4.089 376 L HA -0.155 4.184 4.340 -0.002 0.000 0.408 376 L C 0.471 177.291 176.870 -0.084 0.000 1.184 376 L CA 0.126 54.884 54.840 -0.136 0.000 0.947 376 L CB -2.986 39.051 42.059 -0.036 0.000 2.066 376 L HN 0.403 nan 8.230 nan 0.000 0.851 377 S N -1.297 114.358 115.700 -0.075 0.000 2.585 377 S HA 0.596 5.064 4.470 -0.002 0.000 0.277 377 S C 0.373 174.940 174.600 -0.056 0.000 1.241 377 S CA -0.478 57.696 58.200 -0.044 0.000 1.041 377 S CB 1.401 64.583 63.200 -0.031 0.000 0.987 377 S HN 0.352 nan 8.310 nan 0.000 0.512 378 C N 2.910 122.192 119.300 -0.029 0.000 2.370 378 C HA 0.588 5.046 4.460 -0.002 0.000 0.354 378 C C 0.238 175.211 174.990 -0.029 0.000 1.218 378 C CA -0.877 58.124 59.018 -0.027 0.000 2.154 378 C CB 0.039 27.779 27.740 0.001 0.000 2.391 378 C HN 0.728 nan 8.230 nan 0.000 0.540 379 K N 2.348 122.724 120.400 -0.040 0.000 2.468 379 K HA 0.549 4.867 4.320 -0.002 0.000 0.252 379 K C -1.047 175.519 176.600 -0.057 0.000 0.932 379 K CA -0.385 55.873 56.287 -0.049 0.000 0.794 379 K CB 1.993 34.455 32.500 -0.063 0.000 1.241 379 K HN 0.576 nan 8.250 nan 0.000 0.428 380 I N 2.185 122.720 120.570 -0.059 0.000 2.575 380 I HA 0.274 4.443 4.170 -0.002 0.000 0.285 380 I C 0.258 176.321 176.117 -0.089 0.000 1.085 380 I CA 0.202 61.469 61.300 -0.054 0.000 1.403 380 I CB 1.106 39.096 38.000 -0.016 0.000 1.409 380 I HN 0.734 nan 8.210 nan 0.000 0.557 381 A N 4.501 127.242 122.820 -0.133 0.000 2.588 381 A HA 0.659 4.978 4.320 -0.002 0.000 0.290 381 A C -1.664 175.722 177.584 -0.330 0.000 1.136 381 A CA -0.452 51.394 52.037 -0.319 0.000 0.681 381 A CB 1.976 20.620 19.000 -0.592 0.000 1.282 381 A HN 0.609 nan 8.150 nan 0.000 0.421 382 D N -0.349 119.744 120.400 -0.511 0.000 2.319 382 D HA 0.451 5.090 4.640 -0.002 0.000 0.237 382 D C -0.790 175.297 176.300 -0.355 0.000 1.353 382 D CA -0.302 53.471 54.000 -0.378 0.000 0.992 382 D CB 0.336 40.945 40.800 -0.319 0.000 1.368 382 D HN 0.170 nan 8.370 nan 0.000 0.564 383 F N 1.810 121.748 119.950 -0.020 0.000 2.512 383 F HA 0.270 4.795 4.527 -0.003 0.000 0.296 383 F C 2.331 178.120 175.800 -0.018 0.000 1.110 383 F CA 0.611 58.596 58.000 -0.024 0.000 1.446 383 F CB -0.110 38.879 39.000 -0.018 0.000 1.092 383 F HN 0.595 nan 8.300 nan 0.000 0.554 384 G N 1.178 110.050 108.800 0.121 0.000 5.045 384 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.229 384 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.229 384 G C 0.903 175.866 174.900 0.106 0.000 1.440 384 G CA 0.547 45.689 45.100 0.070 0.000 0.936 384 G HN 0.366 nan 8.290 nan 0.000 0.690 385 L N -1.286 120.017 121.223 0.134 0.000 2.814 385 L HA 0.933 5.272 4.340 -0.002 0.000 0.183 385 L C 1.224 178.146 176.870 0.087 0.000 1.362 385 L CA 0.722 55.624 54.840 0.103 0.000 1.674 385 L CB -0.630 41.487 42.059 0.096 0.000 1.673 385 L HN 1.458 nan 8.230 nan 0.000 0.869 404 I N -0.253 120.412 120.570 0.159 0.000 2.512 404 I HA 0.058 4.227 4.170 -0.002 0.000 0.247 404 I C 1.654 177.845 176.117 0.124 0.000 1.094 404 I CA 0.999 62.358 61.300 0.098 0.000 1.427 404 I CB -1.401 36.589 38.000 -0.016 0.000 1.149 404 I HN 0.280 nan 8.210 nan 0.000 0.438 405 K N 0.245 120.695 120.400 0.084 0.000 2.318 405 K HA -0.208 4.111 4.320 -0.002 0.000 0.204 405 K C 1.613 178.233 176.600 0.033 0.000 1.044 405 K CA 1.744 58.002 56.287 -0.049 0.000 0.932 405 K CB -0.151 32.220 32.500 -0.214 0.000 0.734 405 K HN 0.475 nan 8.250 nan 0.000 0.473 406 W N 0.768 122.206 121.300 0.228 0.000 3.127 406 W HA 0.120 4.779 4.660 -0.001 0.000 0.344 406 W C -0.159 176.535 176.519 0.291 0.000 1.151 406 W CA -0.157 57.372 57.345 0.307 0.000 1.765 406 W CB 0.455 30.056 29.460 0.235 0.000 1.085 406 W HN -0.161 nan 8.180 nan 0.000 0.596 407 T N 1.234 115.973 114.554 0.307 0.000 2.837 407 T HA 0.536 4.885 4.350 -0.002 0.000 0.285 407 T C 0.392 174.832 174.700 -0.434 0.000 0.984 407 T CA -0.375 61.742 62.100 0.029 0.000 1.049 407 T CB 2.258 71.137 68.868 0.018 0.000 0.947 407 T HN -0.030 nan 8.240 nan 0.000 0.472 408 A N 4.593 126.966 122.820 -0.744 0.000 2.425 408 A HA 0.404 4.723 4.320 -0.002 0.000 0.242 408 A C -1.178 175.884 177.584 -0.870 0.000 1.077 408 A CA -1.224 50.000 52.037 -1.355 0.000 0.781 408 A CB -0.234 18.294 19.000 -0.786 0.000 1.020 408 A HN 0.539 nan 8.150 nan 0.000 0.494 409 P HA -0.249 nan 4.420 nan 0.000 0.215 409 P C 1.327 178.445 177.300 -0.305 0.000 1.163 409 P CA 1.906 64.731 63.100 -0.459 0.000 0.894 409 P CB 0.082 31.585 31.700 -0.327 0.000 0.791 410 E N -0.260 119.802 120.200 -0.230 0.000 2.418 410 E HA -0.086 4.262 4.350 -0.002 0.000 0.197 410 E C 1.659 178.152 176.600 -0.179 0.000 1.026 410 E CA 1.425 57.786 56.400 -0.064 0.000 0.862 410 E CB -0.946 28.751 29.700 -0.006 0.000 0.799 410 E HN 0.184 nan 8.360 nan 0.000 0.518 411 A N 1.120 123.699 122.820 -0.402 0.000 1.975 411 A HA 0.146 4.464 4.320 -0.002 0.000 0.215 411 A C 2.243 179.521 177.584 -0.510 0.000 1.170 411 A CA 0.501 52.122 52.037 -0.694 0.000 0.656 411 A CB -0.257 18.094 19.000 -1.082 0.000 0.821 411 A HN 0.196 nan 8.150 nan 0.000 0.449 412 I N -0.109 120.240 120.570 -0.369 0.000 2.272 412 I HA -0.152 4.017 4.170 -0.002 0.000 0.235 412 I C 2.036 177.999 176.117 -0.258 0.000 1.071 412 I CA 0.905 62.056 61.300 -0.249 0.000 1.374 412 I CB -0.600 37.260 38.000 -0.233 0.000 1.121 412 I HN 0.176 nan 8.210 nan 0.000 0.420 413 N N 0.687 119.180 118.700 -0.345 0.000 2.060 413 N HA -0.236 4.502 4.740 -0.002 0.000 0.195 413 N C 1.368 176.422 175.510 -0.760 0.000 1.028 413 N CA 2.015 54.719 53.050 -0.577 0.000 0.861 413 N CB -0.456 37.593 38.487 -0.730 0.000 1.029 413 N HN 0.499 nan 8.380 nan 0.000 0.428 414 Y N -1.996 118.239 120.300 -0.108 0.000 2.527 414 Y HA 0.384 4.932 4.550 -0.002 0.000 0.247 414 Y C 1.369 177.236 175.900 -0.056 0.000 1.138 414 Y CA -0.108 57.949 58.100 -0.072 0.000 1.228 414 Y CB 0.512 38.932 38.460 -0.067 0.000 1.252 414 Y HN 0.054 nan 8.280 nan 0.000 0.531 415 G N 1.228 110.022 108.800 -0.009 0.000 2.221 415 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.265 415 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.265 415 G C -0.066 174.887 174.900 0.089 0.000 1.041 415 G CA 0.574 45.708 45.100 0.056 0.000 0.807 415 G HN 0.240 nan 8.290 nan 0.000 0.502 416 T N 1.179 115.698 114.554 -0.058 0.000 3.151 416 T HA 0.502 4.851 4.350 -0.002 0.000 0.332 416 T C 0.008 174.651 174.700 -0.095 0.000 1.245 416 T CA -0.179 61.918 62.100 -0.006 0.000 1.019 416 T CB -0.099 68.768 68.868 -0.002 0.000 1.109 416 T HN 0.251 nan 8.240 nan 0.000 0.621 417 F N 2.940 122.890 119.950 -0.000 0.000 2.410 417 F HA 0.521 5.047 4.527 -0.002 0.000 0.348 417 F C 1.360 177.157 175.800 -0.005 0.000 1.106 417 F CA -0.584 57.414 58.000 -0.002 0.000 1.163 417 F CB 1.025 40.018 39.000 -0.013 0.000 1.129 417 F HN 0.398 nan 8.300 nan 0.000 0.516 418 T N -0.212 114.439 114.554 0.162 0.000 2.778 418 T HA 0.343 4.691 4.350 -0.002 0.000 0.293 418 T C 0.450 175.229 174.700 0.131 0.000 1.144 418 T CA -0.692 61.472 62.100 0.106 0.000 1.010 418 T CB 1.067 69.971 68.868 0.060 0.000 1.325 418 T HN 0.370 nan 8.240 nan 0.000 0.515 419 I N 0.732 121.371 120.570 0.114 0.000 2.454 419 I HA 0.022 4.191 4.170 -0.002 0.000 0.254 419 I C 1.889 178.096 176.117 0.151 0.000 1.156 419 I CA 1.477 62.883 61.300 0.177 0.000 1.433 419 I CB -0.453 37.644 38.000 0.161 0.000 1.082 419 I HN 0.511 nan 8.210 nan 0.000 0.432 420 K N -0.360 120.088 120.400 0.081 0.000 2.296 420 K HA 0.043 4.361 4.320 -0.002 0.000 0.200 420 K C 2.255 178.933 176.600 0.130 0.000 1.048 420 K CA 1.063 57.381 56.287 0.051 0.000 0.966 420 K CB -0.446 32.073 32.500 0.032 0.000 0.754 420 K HN 0.355 nan 8.250 nan 0.000 0.466 421 S N 1.221 117.003 115.700 0.137 0.000 2.436 421 S HA -0.087 4.382 4.470 -0.002 0.000 0.228 421 S C 1.275 176.040 174.600 0.274 0.000 1.014 421 S CA 0.928 59.210 58.200 0.137 0.000 0.950 421 S CB 0.094 63.327 63.200 0.056 0.000 0.784 421 S HN 0.137 nan 8.310 nan 0.000 0.504 422 D N 0.874 121.465 120.400 0.319 0.000 2.137 422 D HA 0.010 4.649 4.640 -0.002 0.000 0.202 422 D C 2.086 178.720 176.300 0.555 0.000 0.970 422 D CA 0.816 55.077 54.000 0.436 0.000 0.837 422 D CB -0.457 40.625 40.800 0.470 0.000 0.981 422 D HN 0.251 nan 8.370 nan 0.000 0.475 423 V N 1.285 121.409 119.914 0.349 0.000 2.332 423 V HA -0.220 3.899 4.120 -0.002 0.000 0.248 423 V C 2.192 178.497 176.094 0.352 0.000 1.055 423 V CA 1.444 63.806 62.300 0.105 0.000 1.038 423 V CB -0.457 31.195 31.823 -0.284 0.000 0.651 423 V HN 0.405 nan 8.190 nan 0.000 0.450 424 W N 1.211 122.631 121.300 0.201 0.000 2.333 424 W HA -0.212 4.446 4.660 -0.002 0.000 0.316 424 W C 2.524 179.280 176.519 0.394 0.000 1.215 424 W CA 2.178 59.701 57.345 0.297 0.000 1.278 424 W CB -0.811 28.805 29.460 0.260 0.000 1.154 424 W HN 0.344 nan 8.180 nan 0.000 0.486 425 S N 0.986 117.172 115.700 0.809 0.000 2.370 425 S HA -0.265 4.204 4.470 -0.002 0.000 0.226 425 S C 1.611 176.533 174.600 0.536 0.000 1.033 425 S CA 1.745 60.368 58.200 0.705 0.000 1.011 425 S CB -1.215 62.319 63.200 0.557 0.000 0.852 425 S HN 0.329 nan 8.310 nan 0.000 0.457 426 F N 2.602 122.775 119.950 0.371 0.000 2.161 426 F HA -0.075 4.451 4.527 -0.002 0.000 0.300 426 F C 2.248 178.143 175.800 0.158 0.000 1.089 426 F CA 1.218 59.385 58.000 0.278 0.000 1.282 426 F CB -0.922 38.312 39.000 0.389 0.000 1.010 426 F HN 0.221 nan 8.300 nan 0.000 0.485 427 G N 0.702 109.543 108.800 0.070 0.000 2.408 427 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.217 427 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.217 427 G C 1.644 176.576 174.900 0.053 0.000 1.150 427 G CA 0.970 45.908 45.100 -0.270 0.000 0.776 427 G HN 0.352 nan 8.290 nan 0.000 0.542 428 I N 0.614 121.388 120.570 0.340 0.000 2.315 428 I HA -0.028 4.141 4.170 -0.002 0.000 0.248 428 I C 2.641 178.847 176.117 0.147 0.000 1.117 428 I CA 0.627 62.082 61.300 0.259 0.000 1.404 428 I CB -1.031 37.066 38.000 0.161 0.000 1.071 428 I HN 0.165 nan 8.210 nan 0.000 0.419 429 L N 0.449 121.764 121.223 0.154 0.000 2.083 429 L HA -0.208 4.131 4.340 -0.002 0.000 0.209 429 L C 2.590 179.395 176.870 -0.109 0.000 1.083 429 L CA 1.206 56.098 54.840 0.087 0.000 0.752 429 L CB -0.103 41.943 42.059 -0.021 0.000 0.899 429 L HN 0.176 nan 8.230 nan 0.000 0.433 430 L N -0.581 120.461 121.223 -0.301 0.000 2.079 430 L HA -0.236 4.103 4.340 -0.002 0.000 0.210 430 L C 2.708 179.508 176.870 -0.118 0.000 1.081 430 L CA 1.887 56.553 54.840 -0.290 0.000 0.752 430 L CB -0.958 40.871 42.059 -0.382 0.000 0.896 430 L HN 0.497 nan 8.230 nan 0.000 0.433 431 T N -3.469 111.067 114.554 -0.031 0.000 2.821 431 T HA -0.193 4.156 4.350 -0.002 0.000 0.267 431 T C 1.591 176.294 174.700 0.005 0.000 1.046 431 T CA 1.174 63.279 62.100 0.008 0.000 1.139 431 T CB -0.284 68.601 68.868 0.029 0.000 0.871 431 T HN 0.375 nan 8.240 nan 0.000 0.454 432 E N 0.847 121.069 120.200 0.037 0.000 2.077 432 E HA -0.040 4.309 4.350 -0.002 0.000 0.193 432 E C 2.194 178.805 176.600 0.018 0.000 0.989 432 E CA 1.290 57.736 56.400 0.077 0.000 0.800 432 E CB -0.329 29.478 29.700 0.179 0.000 0.746 432 E HN 0.579 nan 8.360 nan 0.000 0.452 433 I N 0.896 121.447 120.570 -0.032 0.000 2.133 433 I HA -0.245 3.924 4.170 -0.002 0.000 0.238 433 I C 2.734 178.762 176.117 -0.148 0.000 1.074 433 I CA 1.113 62.356 61.300 -0.095 0.000 1.342 433 I CB -0.632 37.305 38.000 -0.105 0.000 1.053 433 I HN 0.084 nan 8.210 nan 0.000 0.404 434 V N -0.626 119.232 119.914 -0.094 0.000 2.380 434 V HA -0.239 3.880 4.120 -0.002 0.000 0.251 434 V C 2.145 178.255 176.094 0.027 0.000 1.063 434 V CA 2.330 64.598 62.300 -0.054 0.000 1.055 434 V CB -1.886 29.921 31.823 -0.028 0.000 0.657 434 V HN 0.642 nan 8.190 nan 0.000 0.455 435 T N -3.710 110.869 114.554 0.041 0.000 3.235 435 T HA 0.169 4.517 4.350 -0.002 0.000 0.251 435 T C 0.564 175.377 174.700 0.189 0.000 1.060 435 T CA 0.322 62.489 62.100 0.113 0.000 0.949 435 T CB -1.104 67.798 68.868 0.057 0.000 1.020 435 T HN 0.734 nan 8.240 nan 0.000 0.564 436 H N 0.760 119.832 119.070 0.003 0.000 2.655 436 H HA -0.100 4.455 4.556 -0.002 0.000 0.313 436 H C 1.434 176.768 175.328 0.009 0.000 1.141 436 H CA 1.195 57.241 56.048 -0.004 0.000 1.138 436 H CB -1.693 28.053 29.762 -0.027 0.000 1.446 436 H HN 0.852 nan 8.280 nan 0.000 0.415 437 G N -1.118 107.743 108.800 0.102 0.000 2.184 437 G HA2 -0.302 3.656 3.960 -0.002 0.000 0.206 437 G HA3 -0.302 3.656 3.960 -0.002 0.000 0.206 437 G C 0.456 175.423 174.900 0.111 0.000 0.995 437 G CA -0.132 45.032 45.100 0.107 0.000 0.651 437 G HN 0.659 nan 8.290 nan 0.000 0.511 438 R N 0.815 121.370 120.500 0.091 0.000 2.623 438 R HA 0.401 4.740 4.340 -0.002 0.000 0.271 438 R C 0.780 177.129 176.300 0.081 0.000 1.043 438 R CA -0.218 55.925 56.100 0.072 0.000 1.083 438 R CB 0.054 30.379 30.300 0.042 0.000 0.974 438 R HN 0.335 nan 8.270 nan 0.000 0.436 439 I N 6.206 126.823 120.570 0.077 0.000 2.696 439 I HA 0.125 4.293 4.170 -0.002 0.000 0.284 439 I C -1.594 174.501 176.117 -0.036 0.000 1.129 439 I CA -1.846 59.497 61.300 0.071 0.000 1.410 439 I CB 0.855 38.910 38.000 0.091 0.000 1.399 439 I HN 0.504 nan 8.210 nan 0.000 0.579 440 P HA 0.051 nan 4.420 nan 0.000 0.274 440 P C -1.145 176.120 177.300 -0.058 0.000 1.237 440 P CA -0.130 62.819 63.100 -0.252 0.000 0.793 440 P CB 0.311 31.741 31.700 -0.451 0.000 0.977 441 Y N -2.028 118.192 120.300 -0.135 0.000 2.987 441 Y HA -0.144 4.405 4.550 -0.002 0.000 0.177 441 Y C -1.801 174.069 175.900 -0.051 0.000 1.560 441 Y CA -0.360 57.700 58.100 -0.067 0.000 0.893 441 Y CB -2.787 35.626 38.460 -0.078 0.000 1.372 441 Y HN 0.382 nan 8.280 nan 0.000 0.397 442 P HA 0.182 nan 4.420 nan 0.000 0.254 442 P C 1.058 178.378 177.300 0.035 0.000 1.186 442 P CA 2.173 65.288 63.100 0.026 0.000 0.868 442 P CB 0.312 32.014 31.700 0.003 0.000 0.856 443 G N 2.578 111.399 108.800 0.035 0.000 2.195 443 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.224 443 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.224 443 G C 0.119 175.026 174.900 0.012 0.000 0.990 443 G CA -0.485 44.627 45.100 0.020 0.000 0.639 443 G HN 0.429 nan 8.290 nan 0.000 0.514 444 M N 2.392 122.008 119.600 0.027 0.000 2.233 444 M HA 0.472 4.951 4.480 -0.002 0.000 0.355 444 M C 1.161 177.449 176.300 -0.020 0.000 1.191 444 M CA 0.045 55.341 55.300 -0.008 0.000 1.101 444 M CB 1.376 33.969 32.600 -0.011 0.000 1.592 444 M HN 0.381 nan 8.290 nan 0.000 0.461 445 T N -1.184 113.348 114.554 -0.038 0.000 2.828 445 T HA 0.194 4.543 4.350 -0.002 0.000 0.290 445 T C 0.959 175.623 174.700 -0.059 0.000 1.019 445 T CA -0.783 61.298 62.100 -0.032 0.000 1.031 445 T CB 0.583 69.433 68.868 -0.030 0.000 1.001 445 T HN 0.628 nan 8.240 nan 0.000 0.531 446 N N 1.780 120.455 118.700 -0.041 0.000 2.443 446 N HA 0.028 4.766 4.740 -0.002 0.000 0.184 446 N C -0.432 175.031 175.510 -0.078 0.000 1.037 446 N CA 1.481 54.496 53.050 -0.059 0.000 0.896 446 N CB -1.672 36.806 38.487 -0.015 0.000 0.959 446 N HN 0.761 nan 8.380 nan 0.000 0.442 447 P HA -0.008 nan 4.420 nan 0.000 0.216 447 P C 1.560 178.807 177.300 -0.089 0.000 1.154 447 P CA 2.145 65.205 63.100 -0.068 0.000 0.857 447 P CB -0.058 31.613 31.700 -0.049 0.000 0.787 448 E N -0.530 119.616 120.200 -0.091 0.000 2.077 448 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 448 E C 2.232 178.740 176.600 -0.153 0.000 0.989 448 E CA 1.689 58.024 56.400 -0.109 0.000 0.800 448 E CB -1.751 27.892 29.700 -0.095 0.000 0.746 448 E HN 0.272 nan 8.360 nan 0.000 0.452 449 V N 0.021 119.813 119.914 -0.203 0.000 2.261 449 V HA -0.223 3.895 4.120 -0.002 0.000 0.246 449 V C 2.513 178.461 176.094 -0.243 0.000 1.047 449 V CA 2.262 64.363 62.300 -0.332 0.000 1.015 449 V CB -0.422 31.040 31.823 -0.601 0.000 0.642 449 V HN 0.557 nan 8.190 nan 0.000 0.446 450 I N 0.333 120.788 120.570 -0.192 0.000 2.185 450 I HA -0.359 3.810 4.170 -0.002 0.000 0.246 450 I C 2.653 178.705 176.117 -0.108 0.000 1.088 450 I CA 2.327 63.541 61.300 -0.145 0.000 1.347 450 I CB -0.514 37.414 38.000 -0.120 0.000 1.041 450 I HN 0.477 nan 8.210 nan 0.000 0.415 451 Q N -0.408 119.330 119.800 -0.103 0.000 1.990 451 Q HA -0.212 4.127 4.340 -0.002 0.000 0.200 451 Q C 2.082 178.042 176.000 -0.067 0.000 0.980 451 Q CA 1.966 57.721 55.803 -0.080 0.000 0.832 451 Q CB -0.316 28.372 28.738 -0.083 0.000 0.897 451 Q HN 0.528 nan 8.270 nan 0.000 0.427 452 N N 0.430 119.070 118.700 -0.100 0.000 2.036 452 N HA -0.199 4.539 4.740 -0.002 0.000 0.195 452 N C 1.484 177.042 175.510 0.081 0.000 1.037 452 N CA 1.033 54.031 53.050 -0.087 0.000 0.855 452 N CB -0.268 38.068 38.487 -0.251 0.000 1.033 452 N HN 0.043 nan 8.380 nan 0.000 0.423 453 L N 1.242 122.509 121.223 0.075 0.000 2.081 453 L HA -0.201 4.138 4.340 -0.002 0.000 0.212 453 L C 2.601 179.521 176.870 0.082 0.000 1.080 453 L CA 2.099 57.011 54.840 0.120 0.000 0.754 453 L CB -1.391 40.697 42.059 0.048 0.000 0.893 453 L HN 0.431 nan 8.230 nan 0.000 0.433 454 E N -0.743 119.473 120.200 0.026 0.000 2.265 454 E HA -0.229 4.120 4.350 -0.002 0.000 0.196 454 E C 2.302 178.926 176.600 0.040 0.000 0.996 454 E CA 1.263 57.673 56.400 0.016 0.000 0.832 454 E CB -0.756 28.936 29.700 -0.014 0.000 0.756 454 E HN 0.517 nan 8.360 nan 0.000 0.491 455 R N -1.120 119.417 120.500 0.062 0.000 2.388 455 R HA 0.279 4.617 4.340 -0.002 0.000 0.247 455 R C 1.236 177.602 176.300 0.110 0.000 0.931 455 R CA 0.765 56.908 56.100 0.073 0.000 1.082 455 R CB -0.192 30.146 30.300 0.063 0.000 1.135 455 R HN 0.471 nan 8.270 nan 0.000 0.525 456 G N 0.536 109.408 108.800 0.121 0.000 2.176 456 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.252 456 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.252 456 G C -0.361 174.625 174.900 0.143 0.000 1.024 456 G CA 0.430 45.603 45.100 0.122 0.000 0.755 456 G HN 0.462 nan 8.290 nan 0.000 0.507 457 Y N 1.236 121.567 120.300 0.052 0.000 2.304 457 Y HA 0.682 5.231 4.550 -0.002 0.000 0.327 457 Y C 0.565 176.487 175.900 0.035 0.000 1.209 457 Y CA -0.691 57.436 58.100 0.045 0.000 1.299 457 Y CB 0.696 39.182 38.460 0.044 0.000 1.249 457 Y HN 0.214 nan 8.280 nan 0.000 0.519 458 R N 6.005 126.022 120.500 -0.805 0.000 2.651 458 R HA 0.296 4.635 4.340 -0.002 0.000 0.278 458 R C -0.781 174.947 176.300 -0.953 0.000 1.010 458 R CA -1.033 54.655 56.100 -0.688 0.000 0.896 458 R CB 1.961 32.065 30.300 -0.327 0.000 1.211 458 R HN 0.888 nan 8.270 nan 0.000 0.456 459 M N 1.630 120.717 119.600 -0.856 0.000 2.233 459 M HA -0.034 4.444 4.480 -0.002 0.000 0.307 459 M C 0.813 176.980 176.300 -0.222 0.000 1.026 459 M CA 0.433 55.387 55.300 -0.576 0.000 1.109 459 M CB 0.271 32.480 32.600 -0.651 0.000 1.463 459 M HN 0.377 nan 8.290 nan 0.000 0.436 460 V N 0.324 120.148 119.914 -0.151 0.000 2.904 460 V HA 0.401 4.520 4.120 -0.002 0.000 0.305 460 V C 0.264 176.190 176.094 -0.279 0.000 1.067 460 V CA -1.088 61.129 62.300 -0.138 0.000 1.044 460 V CB 1.149 32.905 31.823 -0.113 0.000 1.050 460 V HN 0.891 nan 8.190 nan 0.000 0.475 461 R N 2.771 122.811 120.500 -0.766 0.000 2.446 461 R HA 0.215 4.553 4.340 -0.002 0.000 0.325 461 R C -2.296 173.794 176.300 -0.350 0.000 0.997 461 R CA -1.023 54.514 56.100 -0.938 0.000 1.010 461 R CB -0.036 29.582 30.300 -1.138 0.000 0.946 461 R HN 0.651 nan 8.270 nan 0.000 0.422 462 P HA -0.035 nan 4.420 nan 0.000 0.268 462 P C -1.036 176.215 177.300 -0.082 0.000 1.208 462 P CA -0.016 63.027 63.100 -0.095 0.000 0.777 462 P CB 0.461 32.137 31.700 -0.041 0.000 0.875 463 D N 2.205 122.573 120.400 -0.053 0.000 2.525 463 D HA -0.065 4.574 4.640 -0.002 0.000 0.235 463 D C 0.906 177.197 176.300 -0.015 0.000 1.137 463 D CA 0.832 54.811 54.000 -0.036 0.000 0.868 463 D CB -0.314 40.473 40.800 -0.022 0.000 1.180 463 D HN 0.352 nan 8.370 nan 0.000 0.465 464 N N -0.807 117.887 118.700 -0.010 0.000 2.946 464 N HA -0.235 4.504 4.740 -0.002 0.000 0.228 464 N C 0.021 175.549 175.510 0.030 0.000 0.873 464 N CA 0.945 54.005 53.050 0.017 0.000 1.029 464 N CB -1.448 37.058 38.487 0.031 0.000 1.047 464 N HN 0.599 nan 8.380 nan 0.000 0.612 465 C N 2.978 122.281 119.300 0.005 0.000 2.601 465 C HA 0.197 4.656 4.460 -0.002 0.000 0.405 465 C C -1.784 173.235 174.990 0.048 0.000 1.441 465 C CA -1.431 57.597 59.018 0.018 0.000 1.555 465 C CB -0.684 27.050 27.740 -0.010 0.000 2.450 465 C HN 0.213 nan 8.230 nan 0.000 0.614 466 P HA 0.016 nan 4.420 nan 0.000 0.260 466 P C 0.661 178.063 177.300 0.169 0.000 1.185 466 P CA 0.742 63.940 63.100 0.163 0.000 0.763 466 P CB 0.464 32.342 31.700 0.297 0.000 0.776 467 E N 4.928 125.205 120.200 0.129 0.000 2.136 467 E HA -0.341 4.008 4.350 -0.002 0.000 0.202 467 E C 2.115 178.824 176.600 0.182 0.000 1.019 467 E CA 2.647 59.138 56.400 0.152 0.000 0.819 467 E CB -0.671 29.088 29.700 0.098 0.000 0.739 467 E HN 0.504 nan 8.360 nan 0.000 0.458 468 E N 0.401 120.705 120.200 0.173 0.000 2.118 468 E HA -0.169 4.180 4.350 -0.002 0.000 0.195 468 E C 1.987 178.741 176.600 0.257 0.000 0.992 468 E CA 1.475 57.983 56.400 0.181 0.000 0.804 468 E CB -1.071 28.670 29.700 0.068 0.000 0.741 468 E HN 0.295 nan 8.360 nan 0.000 0.458 469 L N -0.648 120.748 121.223 0.289 0.000 2.046 469 L HA -0.042 4.297 4.340 -0.002 0.000 0.208 469 L C 2.437 179.300 176.870 -0.012 0.000 1.077 469 L CA 2.169 57.013 54.840 0.007 0.000 0.747 469 L CB -0.847 41.108 42.059 -0.175 0.000 0.896 469 L HN 0.522 nan 8.230 nan 0.000 0.432 470 Y N -0.202 120.057 120.300 -0.069 0.000 2.242 470 Y HA -0.218 4.330 4.550 -0.002 0.000 0.291 470 Y C 2.508 178.325 175.900 -0.139 0.000 1.137 470 Y CA 1.667 59.701 58.100 -0.110 0.000 1.181 470 Y CB -0.165 38.268 38.460 -0.044 0.000 0.989 470 Y HN 0.293 nan 8.280 nan 0.000 0.527 471 Q N -0.258 119.451 119.800 -0.151 0.000 2.124 471 Q HA -0.159 4.179 4.340 -0.002 0.000 0.202 471 Q C 2.364 178.203 176.000 -0.268 0.000 0.977 471 Q CA 1.258 56.922 55.803 -0.232 0.000 0.850 471 Q CB -0.796 27.901 28.738 -0.069 0.000 0.901 471 Q HN 0.488 nan 8.270 nan 0.000 0.429 472 L N 0.232 121.346 121.223 -0.181 0.000 2.083 472 L HA -0.131 4.208 4.340 -0.002 0.000 0.209 472 L C 2.207 178.844 176.870 -0.388 0.000 1.083 472 L CA 1.526 56.265 54.840 -0.167 0.000 0.752 472 L CB -0.415 41.600 42.059 -0.073 0.000 0.899 472 L HN 0.209 nan 8.230 nan 0.000 0.433 473 M N -1.798 117.444 119.600 -0.597 0.000 2.159 473 M HA -0.169 4.310 4.480 -0.002 0.000 0.263 473 M C 2.127 177.562 176.300 -1.442 0.000 1.063 473 M CA 1.165 55.758 55.300 -1.178 0.000 1.110 473 M CB -0.374 31.473 32.600 -1.255 0.000 1.374 473 M HN 0.077 nan 8.290 nan 0.000 0.411 474 R N 0.705 120.664 120.500 -0.901 0.000 2.120 474 R HA 0.003 4.342 4.340 -0.002 0.000 0.234 474 R C 1.997 178.078 176.300 -0.365 0.000 1.123 474 R CA 1.133 56.911 56.100 -0.536 0.000 0.975 474 R CB -1.015 29.020 30.300 -0.442 0.000 0.866 474 R HN 0.456 nan 8.270 nan 0.000 0.446 475 L N -0.638 120.371 121.223 -0.356 0.000 2.156 475 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 475 L C 2.313 179.045 176.870 -0.229 0.000 1.095 475 L CA 0.773 55.477 54.840 -0.227 0.000 0.770 475 L CB -0.320 41.636 42.059 -0.172 0.000 0.914 475 L HN 0.146 nan 8.230 nan 0.000 0.439 476 C N -1.072 117.992 119.300 -0.392 0.000 2.448 476 C HA -0.111 4.348 4.460 -0.002 0.000 0.280 476 C C 1.661 176.512 174.990 -0.232 0.000 1.398 476 C CA -0.062 58.761 59.018 -0.324 0.000 1.774 476 C CB -0.899 26.569 27.740 -0.453 0.000 1.888 476 C HN 0.637 nan 8.230 nan 0.000 0.519 477 W N 1.269 122.353 121.300 -0.359 0.000 3.151 477 W HA 0.304 4.963 4.660 -0.002 0.000 0.424 477 W C 0.378 176.800 176.519 -0.161 0.000 1.012 477 W CA -0.922 56.068 57.345 -0.592 0.000 2.018 477 W CB -0.804 28.147 29.460 -0.849 0.000 1.087 477 W HN 0.173 nan 8.180 nan 0.000 0.740 478 K N 0.933 121.412 120.400 0.132 0.000 2.382 478 K HA -0.028 4.291 4.320 -0.002 0.000 0.275 478 K C 1.208 177.958 176.600 0.250 0.000 1.009 478 K CA 0.073 56.439 56.287 0.131 0.000 0.970 478 K CB 1.433 33.964 32.500 0.052 0.000 0.934 478 K HN -0.006 nan 8.250 nan 0.000 0.479 479 E N 3.156 123.480 120.200 0.208 0.000 2.048 479 E HA -0.213 4.135 4.350 -0.002 0.000 0.202 479 E C -0.204 176.491 176.600 0.158 0.000 1.021 479 E CA 1.676 58.201 56.400 0.209 0.000 0.825 479 E CB 0.185 29.962 29.700 0.127 0.000 0.756 479 E HN 0.367 nan 8.360 nan 0.000 0.454 480 R N 0.350 120.910 120.500 0.101 0.000 2.389 480 R HA 0.100 4.439 4.340 -0.002 0.000 0.295 480 R C -1.854 174.486 176.300 0.067 0.000 1.075 480 R CA -1.117 55.021 56.100 0.063 0.000 1.005 480 R CB 0.283 30.602 30.300 0.032 0.000 0.987 480 R HN 0.161 nan 8.270 nan 0.000 0.452 481 P HA -0.213 nan 4.420 nan 0.000 0.216 481 P C 0.320 177.632 177.300 0.019 0.000 1.153 481 P CA 1.358 64.486 63.100 0.046 0.000 0.858 481 P CB 0.291 32.003 31.700 0.020 0.000 0.789 482 E N -0.685 119.517 120.200 0.003 0.000 2.204 482 E HA -0.161 4.188 4.350 -0.002 0.000 0.195 482 E C 1.435 178.018 176.600 -0.029 0.000 0.990 482 E CA 1.137 57.527 56.400 -0.016 0.000 0.821 482 E CB -1.059 28.630 29.700 -0.018 0.000 0.750 482 E HN 0.324 nan 8.360 nan 0.000 0.477 483 D N 0.323 120.713 120.400 -0.017 0.000 2.317 483 D HA -0.005 4.634 4.640 -0.002 0.000 0.211 483 D C 0.319 176.584 176.300 -0.058 0.000 0.966 483 D CA 0.370 54.349 54.000 -0.036 0.000 0.876 483 D CB 0.005 40.794 40.800 -0.018 0.000 0.927 483 D HN 0.005 nan 8.370 nan 0.000 0.519 484 R N 1.457 121.936 120.500 -0.036 0.000 2.643 484 R HA 0.168 4.506 4.340 -0.002 0.000 0.270 484 R C -1.988 174.237 176.300 -0.124 0.000 1.061 484 R CA -0.850 55.213 56.100 -0.062 0.000 1.107 484 R CB 0.335 30.633 30.300 -0.005 0.000 0.999 484 R HN 0.068 nan 8.270 nan 0.000 0.460 485 P HA 0.039 nan 4.420 nan 0.000 0.275 485 P C -0.726 176.451 177.300 -0.206 0.000 1.266 485 P CA -0.375 62.606 63.100 -0.197 0.000 0.793 485 P CB 0.625 32.229 31.700 -0.160 0.000 1.074 486 T N -2.976 111.496 114.554 -0.136 0.000 2.934 486 T HA 0.314 4.663 4.350 -0.002 0.000 0.283 486 T C 0.962 175.576 174.700 -0.144 0.000 1.005 486 T CA -0.384 61.630 62.100 -0.145 0.000 1.041 486 T CB 0.100 68.956 68.868 -0.021 0.000 1.042 486 T HN 0.086 nan 8.240 nan 0.000 0.505 487 F N 0.475 120.402 119.950 -0.039 0.000 2.365 487 F HA 0.071 4.597 4.527 -0.002 0.000 0.300 487 F C 2.221 177.972 175.800 -0.081 0.000 1.090 487 F CA 0.936 58.861 58.000 -0.126 0.000 1.408 487 F CB -0.629 38.275 39.000 -0.159 0.000 1.060 487 F HN 0.725 nan 8.300 nan 0.000 0.534 488 D N -0.859 119.623 120.400 0.136 0.000 2.117 488 D HA -0.278 4.360 4.640 -0.002 0.000 0.197 488 D C 2.187 178.532 176.300 0.075 0.000 0.987 488 D CA 1.307 55.364 54.000 0.094 0.000 0.829 488 D CB -0.383 40.470 40.800 0.088 0.000 0.961 488 D HN 0.339 nan 8.370 nan 0.000 0.460 489 Y N 0.714 121.001 120.300 -0.022 0.000 2.163 489 Y HA -0.056 4.493 4.550 -0.002 0.000 0.288 489 Y C 2.074 177.956 175.900 -0.030 0.000 1.136 489 Y CA 1.455 59.535 58.100 -0.032 0.000 1.147 489 Y CB -0.452 37.973 38.460 -0.059 0.000 0.987 489 Y HN -0.000 nan 8.280 nan 0.000 0.509 490 L N 0.357 121.523 121.223 -0.094 0.000 2.012 490 L HA -0.266 4.073 4.340 -0.002 0.000 0.210 490 L C 2.705 179.482 176.870 -0.154 0.000 1.073 490 L CA 2.088 56.832 54.840 -0.159 0.000 0.748 490 L CB -0.635 41.362 42.059 -0.102 0.000 0.891 490 L HN 0.238 nan 8.230 nan 0.000 0.431 491 R N -0.387 120.059 120.500 -0.090 0.000 2.096 491 R HA -0.166 4.172 4.340 -0.002 0.000 0.235 491 R C 2.317 178.573 176.300 -0.073 0.000 1.127 491 R CA 1.918 57.984 56.100 -0.058 0.000 0.968 491 R CB -0.677 29.609 30.300 -0.023 0.000 0.861 491 R HN 0.153 nan 8.270 nan 0.000 0.440 492 S N -0.441 115.187 115.700 -0.121 0.000 2.355 492 S HA -0.031 4.437 4.470 -0.002 0.000 0.222 492 S C 1.848 176.357 174.600 -0.151 0.000 1.031 492 S CA 1.152 59.282 58.200 -0.118 0.000 0.993 492 S CB -0.216 62.910 63.200 -0.123 0.000 0.859 492 S HN 0.241 nan 8.310 nan 0.000 0.453 493 V N 2.148 121.890 119.914 -0.288 0.000 2.407 493 V HA -0.112 4.007 4.120 -0.002 0.000 0.248 493 V C 2.301 178.373 176.094 -0.036 0.000 1.055 493 V CA 1.590 63.757 62.300 -0.223 0.000 1.049 493 V CB -0.610 30.976 31.823 -0.396 0.000 0.662 493 V HN 0.464 nan 8.190 nan 0.000 0.455 494 L N -0.565 120.632 121.223 -0.044 0.000 2.072 494 L HA -0.109 4.230 4.340 -0.002 0.000 0.205 494 L C 2.509 179.408 176.870 0.048 0.000 1.079 494 L CA 1.431 56.273 54.840 0.003 0.000 0.752 494 L CB -0.587 41.471 42.059 -0.001 0.000 0.906 494 L HN 0.344 nan 8.230 nan 0.000 0.436 495 E N -0.028 120.191 120.200 0.031 0.000 2.204 495 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 495 E C 0.648 177.292 176.600 0.072 0.000 0.989 495 E CA 0.878 57.311 56.400 0.054 0.000 0.824 495 E CB 0.060 29.779 29.700 0.032 0.000 0.756 495 E HN 0.435 nan 8.360 nan 0.000 0.477 496 D N -0.678 119.752 120.400 0.050 0.000 2.368 496 D HA 0.027 4.666 4.640 -0.002 0.000 0.218 496 D C 0.843 177.160 176.300 0.029 0.000 1.112 496 D CA -0.129 53.893 54.000 0.038 0.000 0.834 496 D CB 0.005 40.801 40.800 -0.006 0.000 0.953 496 D HN 0.051 nan 8.370 nan 0.000 0.505 497 F N 0.264 120.130 119.950 -0.141 0.000 2.126 497 F HA -0.126 4.399 4.527 -0.002 0.000 0.299 497 F C 1.017 176.567 175.800 -0.416 0.000 1.096 497 F CA 1.208 59.018 58.000 -0.316 0.000 1.255 497 F CB 0.077 38.809 39.000 -0.445 0.000 0.997 497 F HN -0.144 nan 8.300 nan 0.000 0.479 498 F N -0.058 119.992 119.950 0.165 0.000 2.925 498 F HA 0.324 4.849 4.527 -0.002 0.000 0.302 498 F C 1.348 177.165 175.800 0.028 0.000 1.189 498 F CA 0.244 58.290 58.000 0.076 0.000 1.346 498 F CB -1.094 37.977 39.000 0.117 0.000 0.954 498 F HN -0.077 nan 8.300 nan 0.000 0.506 499 T N -0.237 114.381 114.554 0.106 0.000 4.776 499 T HA 0.756 5.105 4.350 -0.002 0.000 0.241 499 T C 0.586 175.313 174.700 0.045 0.000 0.809 499 T CA 0.679 62.819 62.100 0.066 0.000 1.951 499 T CB -0.067 68.814 68.868 0.022 0.000 1.929 499 T HN 0.283 nan 8.240 nan 0.000 0.316 500 A N 0.000 122.824 122.820 0.007 0.000 2.254 500 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 500 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 500 A CB 0.000 19.010 19.000 0.016 0.000 0.831 500 A HN 0.000 nan 8.150 nan 0.000 0.486