REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3g4k_1_C DATA FIRST_RESID 252 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVTSS GVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFRQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIPQ 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 252 T HA 0.000 nan 4.350 nan 0.000 0.228 252 T C 0.000 174.697 174.700 -0.004 0.000 1.109 252 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 252 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 253 E N 1.801 121.999 120.200 -0.005 0.000 2.042 253 E HA -0.030 4.317 4.350 -0.005 0.000 0.189 253 E C 2.532 179.129 176.600 -0.005 0.000 0.974 253 E CA 1.391 57.788 56.400 -0.004 0.000 0.806 253 E CB -0.295 29.402 29.700 -0.005 0.000 0.769 253 E HN 0.789 nan 8.360 nan 0.000 0.451 254 Q N 1.329 121.125 119.800 -0.006 0.000 2.077 254 Q HA -0.273 4.064 4.340 -0.005 0.000 0.206 254 Q C 1.797 177.793 176.000 -0.006 0.000 0.989 254 Q CA 2.084 57.883 55.803 -0.006 0.000 0.853 254 Q CB -0.963 27.770 28.738 -0.007 0.000 0.907 254 Q HN 0.511 nan 8.270 nan 0.000 0.418 255 E N -0.181 120.015 120.200 -0.007 0.000 2.106 255 E HA -0.175 4.172 4.350 -0.005 0.000 0.192 255 E C 1.601 178.196 176.600 -0.009 0.000 0.984 255 E CA 1.072 57.466 56.400 -0.010 0.000 0.806 255 E CB -0.002 29.692 29.700 -0.010 0.000 0.750 255 E HN 0.673 nan 8.360 nan 0.000 0.458 256 D N -0.436 119.960 120.400 -0.006 0.000 2.117 256 D HA -0.134 4.503 4.640 -0.005 0.000 0.198 256 D C 1.939 178.238 176.300 -0.002 0.000 0.982 256 D CA 0.838 54.835 54.000 -0.004 0.000 0.828 256 D CB -0.053 40.745 40.800 -0.003 0.000 0.967 256 D HN 0.041 nan 8.370 nan 0.000 0.464 257 V N 0.797 120.711 119.914 0.000 0.000 2.343 257 V HA -0.198 3.919 4.120 -0.005 0.000 0.247 257 V C 2.376 178.474 176.094 0.007 0.000 1.051 257 V CA 1.019 63.322 62.300 0.005 0.000 1.036 257 V CB -0.465 31.360 31.823 0.004 0.000 0.654 257 V HN 0.179 nan 8.190 nan 0.000 0.451 258 L N 1.167 122.390 121.223 -0.000 0.000 2.012 258 L HA -0.143 4.194 4.340 -0.005 0.000 0.210 258 L C 2.471 179.336 176.870 -0.008 0.000 1.073 258 L CA 2.499 57.337 54.840 -0.004 0.000 0.748 258 L CB -1.130 40.922 42.059 -0.011 0.000 0.891 258 L HN 0.235 nan 8.230 nan 0.000 0.431 259 A N -0.741 122.072 122.820 -0.011 0.000 1.902 259 A HA -0.259 4.058 4.320 -0.005 0.000 0.217 259 A C 2.347 179.926 177.584 -0.008 0.000 1.181 259 A CA 1.990 54.018 52.037 -0.015 0.000 0.623 259 A CB -0.625 18.365 19.000 -0.015 0.000 0.818 259 A HN 0.446 nan 8.150 nan 0.000 0.443 260 K N 0.178 120.578 120.400 0.000 0.000 2.057 260 K HA -0.124 4.193 4.320 -0.005 0.000 0.207 260 K C 1.812 178.416 176.600 0.007 0.000 1.049 260 K CA 1.750 58.041 56.287 0.006 0.000 0.931 260 K CB -0.251 32.257 32.500 0.013 0.000 0.714 260 K HN 0.408 nan 8.250 nan 0.000 0.440 261 E N 0.524 120.733 120.200 0.015 0.000 2.085 261 E HA -0.159 4.188 4.350 -0.005 0.000 0.194 261 E C 2.021 178.612 176.600 -0.015 0.000 0.994 261 E CA 1.108 57.518 56.400 0.017 0.000 0.801 261 E CB -0.241 29.484 29.700 0.042 0.000 0.743 261 E HN 0.362 nan 8.360 nan 0.000 0.453 262 L N 0.858 122.073 121.223 -0.014 0.000 2.362 262 L HA -0.120 4.217 4.340 -0.005 0.000 0.219 262 L C 2.071 178.933 176.870 -0.013 0.000 1.134 262 L CA 0.643 55.471 54.840 -0.020 0.000 0.807 262 L CB -0.290 41.753 42.059 -0.026 0.000 0.927 262 L HN 0.088 nan 8.230 nan 0.000 0.447 263 E N -0.004 120.190 120.200 -0.010 0.000 2.265 263 E HA -0.191 4.156 4.350 -0.005 0.000 0.196 263 E C 0.641 177.240 176.600 -0.001 0.000 0.996 263 E CA 0.780 57.179 56.400 -0.002 0.000 0.832 263 E CB 0.017 29.716 29.700 -0.001 0.000 0.756 263 E HN 0.465 nan 8.360 nan 0.000 0.491 264 D N 0.298 120.683 120.400 -0.024 0.000 2.325 264 D HA -0.030 4.607 4.640 -0.005 0.000 0.234 264 D C 1.426 177.727 176.300 0.001 0.000 1.122 264 D CA 0.059 54.039 54.000 -0.033 0.000 0.850 264 D CB 0.521 41.253 40.800 -0.114 0.000 0.921 264 D HN -0.011 nan 8.370 nan 0.000 0.513 265 V N 1.093 121.024 119.914 0.029 0.000 2.568 265 V HA -0.220 3.897 4.120 -0.005 0.000 0.253 265 V C 1.213 177.421 176.094 0.190 0.000 1.072 265 V CA 1.541 63.882 62.300 0.069 0.000 1.084 265 V CB -0.143 31.700 31.823 0.033 0.000 0.676 265 V HN 0.156 nan 8.190 nan 0.000 0.469 266 N N 0.144 118.949 118.700 0.175 0.000 2.398 266 N HA 0.080 4.818 4.740 -0.005 0.000 0.188 266 N C 0.206 175.785 175.510 0.115 0.000 1.122 266 N CA 0.363 53.516 53.050 0.172 0.000 0.866 266 N CB 0.092 38.659 38.487 0.133 0.000 0.970 266 N HN 0.571 nan 8.380 nan 0.000 0.462 267 K N -0.202 120.261 120.400 0.104 0.000 2.182 267 K HA 0.162 4.479 4.320 -0.005 0.000 0.262 267 K C -0.435 176.263 176.600 0.163 0.000 0.957 267 K CA -0.707 55.648 56.287 0.113 0.000 0.842 267 K CB 1.809 34.339 32.500 0.050 0.000 1.099 267 K HN 0.078 nan 8.250 nan 0.000 0.438 268 W N 2.185 123.473 121.300 -0.021 0.000 2.397 268 W HA 0.021 4.678 4.660 -0.005 0.000 0.327 268 W C 0.540 177.042 176.519 -0.029 0.000 1.421 268 W CA 1.576 58.905 57.345 -0.026 0.000 1.288 268 W CB 0.514 29.949 29.460 -0.041 0.000 1.312 268 W HN 1.005 nan 8.180 nan 0.000 0.559 269 G N 4.384 113.068 108.800 -0.193 0.000 2.131 269 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.201 269 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.201 269 G C -0.415 174.420 174.900 -0.107 0.000 1.000 269 G CA -0.308 44.729 45.100 -0.105 0.000 0.680 269 G HN 0.588 nan 8.290 nan 0.000 0.514 270 L N 1.269 122.407 121.223 -0.141 0.000 2.605 270 L HA 0.226 4.563 4.340 -0.005 0.000 0.296 270 L C 1.004 177.825 176.870 -0.080 0.000 1.255 270 L CA 0.549 55.294 54.840 -0.160 0.000 0.879 270 L CB -0.048 41.946 42.059 -0.109 0.000 1.124 270 L HN 0.379 nan 8.230 nan 0.000 0.507 271 H N 4.372 123.423 119.070 -0.031 0.000 3.195 271 H HA 0.061 4.614 4.556 -0.005 0.000 0.241 271 H C 1.161 176.452 175.328 -0.061 0.000 1.823 271 H CA -0.120 55.916 56.048 -0.021 0.000 1.466 271 H CB 0.435 30.194 29.762 -0.005 0.000 1.819 271 H HN 0.627 nan 8.280 nan 0.000 0.575 272 V N 1.805 121.695 119.914 -0.040 0.000 2.515 272 V HA -0.255 3.862 4.120 -0.005 0.000 0.250 272 V C 1.406 177.332 176.094 -0.280 0.000 1.058 272 V CA 1.701 63.880 62.300 -0.203 0.000 1.064 272 V CB -0.425 31.221 31.823 -0.294 0.000 0.675 272 V HN 0.545 nan 8.190 nan 0.000 0.461 273 F N 0.349 120.245 119.950 -0.090 0.000 2.186 273 F HA -0.007 4.517 4.527 -0.005 0.000 0.299 273 F C 2.571 178.313 175.800 -0.096 0.000 1.090 273 F CA 1.864 59.776 58.000 -0.146 0.000 1.307 273 F CB -0.637 38.221 39.000 -0.237 0.000 1.019 273 F HN 0.034 nan 8.300 nan 0.000 0.489 274 R N 0.696 121.257 120.500 0.102 0.000 2.073 274 R HA -0.149 4.188 4.340 -0.005 0.000 0.234 274 R C 2.227 178.541 176.300 0.023 0.000 1.134 274 R CA 1.598 57.725 56.100 0.045 0.000 0.952 274 R CB -0.530 29.798 30.300 0.046 0.000 0.850 274 R HN 0.259 nan 8.270 nan 0.000 0.433 275 I N 0.480 121.057 120.570 0.012 0.000 2.264 275 I HA -0.278 3.889 4.170 -0.005 0.000 0.248 275 I C 2.507 178.607 176.117 -0.028 0.000 1.111 275 I CA 1.267 62.559 61.300 -0.014 0.000 1.382 275 I CB -0.342 37.638 38.000 -0.033 0.000 1.060 275 I HN 0.293 nan 8.210 nan 0.000 0.418 276 A N 0.500 123.297 122.820 -0.039 0.000 1.877 276 A HA -0.237 4.080 4.320 -0.005 0.000 0.216 276 A C 2.218 179.794 177.584 -0.014 0.000 1.186 276 A CA 1.809 53.825 52.037 -0.036 0.000 0.620 276 A CB -0.573 18.405 19.000 -0.037 0.000 0.822 276 A HN 0.448 nan 8.150 nan 0.000 0.443 277 E N -0.192 120.008 120.200 -0.000 0.000 2.031 277 E HA -0.136 4.211 4.350 -0.005 0.000 0.193 277 E C 1.952 178.547 176.600 -0.009 0.000 0.994 277 E CA 1.250 57.648 56.400 -0.003 0.000 0.800 277 E CB -0.330 29.369 29.700 -0.003 0.000 0.752 277 E HN 0.601 nan 8.360 nan 0.000 0.447 278 L N 1.109 122.328 121.223 -0.007 0.000 2.191 278 L HA -0.138 4.199 4.340 -0.005 0.000 0.212 278 L C 2.378 179.241 176.870 -0.012 0.000 1.103 278 L CA 1.143 55.978 54.840 -0.008 0.000 0.769 278 L CB -0.337 41.720 42.059 -0.005 0.000 0.908 278 L HN 0.164 nan 8.230 nan 0.000 0.438 279 S N -0.895 114.796 115.700 -0.015 0.000 2.575 279 S HA 0.205 4.672 4.470 -0.005 0.000 0.215 279 S C 1.348 175.938 174.600 -0.016 0.000 0.966 279 S CA 0.195 58.384 58.200 -0.018 0.000 0.911 279 S CB 0.284 63.469 63.200 -0.024 0.000 0.780 279 S HN 0.482 nan 8.310 nan 0.000 0.514 280 G N 2.130 110.921 108.800 -0.014 0.000 2.298 280 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.287 280 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.287 280 G C 0.146 175.038 174.900 -0.014 0.000 1.075 280 G CA -0.021 45.072 45.100 -0.013 0.000 0.960 280 G HN 0.853 nan 8.290 nan 0.000 0.502 281 N N -1.231 117.459 118.700 -0.017 0.000 2.738 281 N HA -0.182 4.555 4.740 -0.005 0.000 0.249 281 N C 0.766 176.259 175.510 -0.027 0.000 1.047 281 N CA 1.499 54.537 53.050 -0.020 0.000 0.707 281 N CB -0.427 38.053 38.487 -0.011 0.000 0.937 281 N HN 0.754 nan 8.380 nan 0.000 0.545 282 R N -0.266 120.214 120.500 -0.033 0.000 2.776 282 R HA 0.208 4.545 4.340 -0.005 0.000 0.391 282 R C -1.711 174.557 176.300 -0.052 0.000 1.116 282 R CA -0.891 55.185 56.100 -0.039 0.000 1.056 282 R CB 0.829 31.113 30.300 -0.026 0.000 1.369 282 R HN 0.322 nan 8.270 nan 0.000 0.590 283 P HA -0.159 nan 4.420 nan 0.000 0.217 283 P C 1.398 178.639 177.300 -0.099 0.000 1.150 283 P CA 0.691 63.738 63.100 -0.088 0.000 0.832 283 P CB 0.388 32.018 31.700 -0.117 0.000 0.787 284 L N -0.089 121.061 121.223 -0.122 0.000 2.056 284 L HA -0.062 4.275 4.340 -0.005 0.000 0.207 284 L C 2.297 179.117 176.870 -0.084 0.000 1.078 284 L CA 2.219 56.980 54.840 -0.132 0.000 0.749 284 L CB -1.687 40.258 42.059 -0.190 0.000 0.901 284 L HN -0.091 nan 8.230 nan 0.000 0.433 285 T N -0.578 113.936 114.554 -0.068 0.000 2.652 285 T HA -0.185 4.162 4.350 -0.005 0.000 0.267 285 T C 1.920 176.620 174.700 0.000 0.000 1.039 285 T CA 2.178 64.253 62.100 -0.042 0.000 1.153 285 T CB -0.600 68.248 68.868 -0.032 0.000 0.863 285 T HN 0.402 nan 8.240 nan 0.000 0.428 286 V N -0.098 119.811 119.914 -0.008 0.000 2.453 286 V HA 0.009 4.126 4.120 -0.005 0.000 0.247 286 V C 2.230 178.323 176.094 -0.001 0.000 1.048 286 V CA 1.254 63.555 62.300 0.001 0.000 1.049 286 V CB -0.952 30.857 31.823 -0.023 0.000 0.672 286 V HN 0.463 nan 8.190 nan 0.000 0.457 287 I N -0.711 119.845 120.570 -0.022 0.000 2.233 287 I HA -0.122 4.045 4.170 -0.005 0.000 0.243 287 I C 2.881 179.002 176.117 0.007 0.000 1.093 287 I CA 1.601 62.886 61.300 -0.026 0.000 1.380 287 I CB -0.299 37.668 38.000 -0.054 0.000 1.067 287 I HN 0.234 nan 8.210 nan 0.000 0.413 288 M N -0.146 119.461 119.600 0.011 0.000 2.080 288 M HA -0.255 4.222 4.480 -0.005 0.000 0.260 288 M C 2.521 178.876 176.300 0.092 0.000 1.068 288 M CA 1.854 57.181 55.300 0.045 0.000 1.109 288 M CB -1.406 31.158 32.600 -0.060 0.000 1.342 288 M HN 0.317 nan 8.290 nan 0.000 0.405 289 H N 0.439 119.466 119.070 -0.072 0.000 2.321 289 H HA -0.074 4.480 4.556 -0.004 0.000 0.300 289 H C 1.749 177.104 175.328 0.045 0.000 1.087 289 H CA 2.159 58.180 56.048 -0.046 0.000 1.319 289 H CB -0.400 29.330 29.762 -0.054 0.000 1.379 289 H HN 0.274 nan 8.280 nan 0.000 0.501 290 T N 1.268 115.889 114.554 0.113 0.000 2.684 290 T HA -0.132 4.215 4.350 -0.005 0.000 0.267 290 T C 2.430 177.160 174.700 0.050 0.000 1.036 290 T CA 1.680 63.795 62.100 0.024 0.000 1.148 290 T CB -0.307 68.546 68.868 -0.026 0.000 0.863 290 T HN 0.278 nan 8.240 nan 0.000 0.436 291 I N -0.155 120.438 120.570 0.038 0.000 2.252 291 I HA -0.112 4.055 4.170 -0.005 0.000 0.245 291 I C 2.036 178.219 176.117 0.109 0.000 1.102 291 I CA 1.200 62.450 61.300 -0.084 0.000 1.385 291 I CB -0.320 37.571 38.000 -0.183 0.000 1.064 291 I HN 0.133 nan 8.210 nan 0.000 0.414 292 F N 1.223 121.193 119.950 0.033 0.000 2.171 292 F HA -0.231 4.293 4.527 -0.005 0.000 0.300 292 F C 2.682 178.544 175.800 0.103 0.000 1.090 292 F CA 1.444 59.498 58.000 0.089 0.000 1.293 292 F CB -0.710 38.350 39.000 0.100 0.000 1.013 292 F HN 0.105 nan 8.300 nan 0.000 0.486 293 Q N -0.465 119.514 119.800 0.298 0.000 2.046 293 Q HA -0.246 4.091 4.340 -0.005 0.000 0.200 293 Q C 2.132 178.196 176.000 0.106 0.000 0.975 293 Q CA 1.691 57.602 55.803 0.180 0.000 0.836 293 Q CB -0.350 28.465 28.738 0.129 0.000 0.896 293 Q HN 0.297 nan 8.270 nan 0.000 0.428 294 E N 1.155 121.403 120.200 0.080 0.000 2.097 294 E HA -0.182 4.165 4.350 -0.005 0.000 0.196 294 E C 1.352 178.002 176.600 0.084 0.000 1.000 294 E CA 1.373 57.814 56.400 0.068 0.000 0.804 294 E CB 0.105 29.829 29.700 0.042 0.000 0.740 294 E HN 0.142 nan 8.360 nan 0.000 0.454 295 R N -0.175 120.367 120.500 0.070 0.000 2.334 295 R HA 0.052 4.389 4.340 -0.005 0.000 0.216 295 R C 0.001 176.324 176.300 0.039 0.000 0.905 295 R CA 0.588 56.725 56.100 0.062 0.000 1.064 295 R CB 0.245 30.569 30.300 0.039 0.000 1.046 295 R HN 0.094 nan 8.270 nan 0.000 0.508 296 D N 0.423 120.856 120.400 0.055 0.000 2.837 296 D HA -0.184 4.453 4.640 -0.005 0.000 0.230 296 D C 0.541 176.869 176.300 0.046 0.000 1.152 296 D CA 0.478 54.511 54.000 0.053 0.000 0.736 296 D CB -1.009 39.808 40.800 0.029 0.000 1.084 296 D HN 0.264 nan 8.370 nan 0.000 0.429 297 L N -0.795 120.457 121.223 0.049 0.000 2.201 297 L HA -0.126 4.211 4.340 -0.005 0.000 0.212 297 L C 2.386 179.393 176.870 0.229 0.000 1.105 297 L CA 0.576 55.468 54.840 0.087 0.000 0.775 297 L CB -0.218 41.686 42.059 -0.258 0.000 0.913 297 L HN 0.186 nan 8.230 nan 0.000 0.440 298 L N -0.176 121.190 121.223 0.239 0.000 2.056 298 L HA -0.195 4.142 4.340 -0.005 0.000 0.207 298 L C 2.607 179.556 176.870 0.132 0.000 1.078 298 L CA 1.592 56.563 54.840 0.218 0.000 0.749 298 L CB -0.626 41.545 42.059 0.186 0.000 0.901 298 L HN 0.151 nan 8.230 nan 0.000 0.433 299 K N -0.559 119.890 120.400 0.082 0.000 2.002 299 K HA -0.170 4.147 4.320 -0.005 0.000 0.209 299 K C 2.088 178.670 176.600 -0.031 0.000 1.048 299 K CA 1.958 58.261 56.287 0.028 0.000 0.930 299 K CB -0.206 32.303 32.500 0.014 0.000 0.714 299 K HN 0.216 nan 8.250 nan 0.000 0.438 300 T N 0.350 114.843 114.554 -0.101 0.000 2.665 300 T HA -0.147 4.200 4.350 -0.005 0.000 0.268 300 T C 1.095 175.510 174.700 -0.474 0.000 1.035 300 T CA 1.559 63.455 62.100 -0.341 0.000 1.151 300 T CB -0.203 68.360 68.868 -0.509 0.000 0.862 300 T HN 0.180 nan 8.240 nan 0.000 0.438 301 F N 0.863 120.840 119.950 0.046 0.000 2.639 301 F HA 0.393 4.918 4.527 -0.004 0.000 0.302 301 F C 0.774 176.612 175.800 0.062 0.000 1.097 301 F CA -0.650 57.386 58.000 0.060 0.000 1.294 301 F CB -0.231 38.823 39.000 0.091 0.000 1.027 301 F HN -0.078 nan 8.300 nan 0.000 0.550 302 K N 1.176 121.660 120.400 0.140 0.000 3.156 302 K HA -0.216 4.101 4.320 -0.005 0.000 0.266 302 K C -0.381 176.286 176.600 0.112 0.000 0.966 302 K CA 0.373 56.721 56.287 0.101 0.000 0.719 302 K CB -1.915 30.628 32.500 0.072 0.000 1.333 302 K HN 0.354 nan 8.250 nan 0.000 0.468 303 I N 1.658 122.309 120.570 0.135 0.000 2.337 303 I HA 0.136 4.303 4.170 -0.005 0.000 0.291 303 I C -1.827 174.319 176.117 0.048 0.000 1.046 303 I CA -2.351 59.004 61.300 0.092 0.000 1.324 303 I CB 0.492 38.569 38.000 0.129 0.000 1.409 303 I HN -0.107 nan 8.210 nan 0.000 0.494 304 P HA -0.038 nan 4.420 nan 0.000 0.268 304 P C 0.856 178.146 177.300 -0.017 0.000 1.204 304 P CA -0.004 63.102 63.100 0.009 0.000 0.768 304 P CB 1.075 32.777 31.700 0.003 0.000 0.842 305 V N 3.258 123.168 119.914 -0.007 0.000 2.343 305 V HA -0.243 3.874 4.120 -0.005 0.000 0.247 305 V C 1.724 177.780 176.094 -0.063 0.000 1.051 305 V CA 2.660 64.935 62.300 -0.041 0.000 1.036 305 V CB -0.916 30.926 31.823 0.031 0.000 0.654 305 V HN 0.664 nan 8.190 nan 0.000 0.451 306 D N -1.276 119.110 120.400 -0.023 0.000 2.144 306 D HA -0.183 4.454 4.640 -0.005 0.000 0.199 306 D C 1.935 178.216 176.300 -0.032 0.000 0.984 306 D CA 1.986 55.975 54.000 -0.019 0.000 0.834 306 D CB -0.931 39.868 40.800 -0.001 0.000 0.955 306 D HN 0.492 nan 8.370 nan 0.000 0.465 307 T N 0.921 115.453 114.554 -0.037 0.000 2.777 307 T HA -0.080 4.267 4.350 -0.005 0.000 0.266 307 T C 1.922 176.586 174.700 -0.059 0.000 1.040 307 T CA 0.849 62.926 62.100 -0.037 0.000 1.141 307 T CB -0.367 68.474 68.868 -0.045 0.000 0.868 307 T HN 0.063 nan 8.240 nan 0.000 0.444 308 L N 1.171 122.321 121.223 -0.121 0.000 2.012 308 L HA 0.015 4.352 4.340 -0.005 0.000 0.210 308 L C 2.165 178.933 176.870 -0.171 0.000 1.073 308 L CA 1.597 56.317 54.840 -0.199 0.000 0.748 308 L CB -0.650 41.209 42.059 -0.334 0.000 0.891 308 L HN 0.255 nan 8.230 nan 0.000 0.431 309 I N -1.214 119.254 120.570 -0.172 0.000 2.226 309 I HA -0.296 3.871 4.170 -0.005 0.000 0.245 309 I C 2.213 178.295 176.117 -0.057 0.000 1.100 309 I CA 1.665 62.896 61.300 -0.114 0.000 1.374 309 I CB -0.744 37.224 38.000 -0.053 0.000 1.057 309 I HN 0.282 nan 8.210 nan 0.000 0.413 310 T N -0.061 114.474 114.554 -0.031 0.000 2.708 310 T HA -0.259 4.088 4.350 -0.005 0.000 0.266 310 T C 1.802 176.496 174.700 -0.010 0.000 1.037 310 T CA 1.623 63.716 62.100 -0.011 0.000 1.146 310 T CB -0.515 68.357 68.868 0.007 0.000 0.865 310 T HN 0.340 nan 8.240 nan 0.000 0.435 311 Y N 1.760 122.007 120.300 -0.087 0.000 2.128 311 Y HA -0.103 4.443 4.550 -0.006 0.000 0.284 311 Y C 2.035 177.892 175.900 -0.072 0.000 1.154 311 Y CA 1.163 59.213 58.100 -0.083 0.000 1.149 311 Y CB -0.534 37.850 38.460 -0.126 0.000 0.976 311 Y HN 0.120 nan 8.280 nan 0.000 0.505 312 L N -0.686 120.463 121.223 -0.123 0.000 2.046 312 L HA -0.281 4.056 4.340 -0.005 0.000 0.208 312 L C 2.552 179.318 176.870 -0.173 0.000 1.077 312 L CA 1.678 56.414 54.840 -0.172 0.000 0.747 312 L CB -0.529 41.461 42.059 -0.115 0.000 0.896 312 L HN 0.327 nan 8.230 nan 0.000 0.432 313 M N -1.050 118.480 119.600 -0.118 0.000 2.117 313 M HA -0.180 4.297 4.480 -0.005 0.000 0.262 313 M C 2.300 178.556 176.300 -0.074 0.000 1.065 313 M CA 1.867 57.122 55.300 -0.074 0.000 1.114 313 M CB -0.664 31.910 32.600 -0.043 0.000 1.361 313 M HN 0.238 nan 8.290 nan 0.000 0.408 314 T N 1.307 115.788 114.554 -0.122 0.000 2.674 314 T HA -0.158 4.189 4.350 -0.005 0.000 0.265 314 T C 1.701 176.359 174.700 -0.069 0.000 1.039 314 T CA 1.360 63.412 62.100 -0.080 0.000 1.150 314 T CB -0.398 68.382 68.868 -0.147 0.000 0.864 314 T HN 0.231 nan 8.240 nan 0.000 0.427 315 L N 1.413 122.421 121.223 -0.357 0.000 1.989 315 L HA -0.097 4.240 4.340 -0.005 0.000 0.211 315 L C 2.460 179.366 176.870 0.061 0.000 1.071 315 L CA 2.105 56.785 54.840 -0.266 0.000 0.749 315 L CB -0.779 41.007 42.059 -0.454 0.000 0.890 315 L HN 0.304 nan 8.230 nan 0.000 0.431 316 E N -0.888 119.332 120.200 0.034 0.000 2.085 316 E HA -0.263 4.084 4.350 -0.005 0.000 0.194 316 E C 1.678 178.368 176.600 0.150 0.000 0.994 316 E CA 1.528 57.994 56.400 0.110 0.000 0.801 316 E CB -0.091 29.602 29.700 -0.012 0.000 0.743 316 E HN 0.547 nan 8.360 nan 0.000 0.453 317 D N -0.680 119.769 120.400 0.083 0.000 2.263 317 D HA -0.127 4.510 4.640 -0.005 0.000 0.208 317 D C 0.953 177.229 176.300 -0.041 0.000 0.971 317 D CA 0.990 55.001 54.000 0.019 0.000 0.867 317 D CB -0.124 40.660 40.800 -0.027 0.000 0.929 317 D HN 0.389 nan 8.370 nan 0.000 0.492 318 H N -1.860 117.232 119.070 0.036 0.000 2.551 318 H HA 0.150 4.702 4.556 -0.005 0.000 0.271 318 H C -0.311 175.032 175.328 0.025 0.000 0.984 318 H CA -0.126 55.932 56.048 0.017 0.000 1.164 318 H CB -0.001 29.721 29.762 -0.066 0.000 1.437 318 H HN 0.091 nan 8.280 nan 0.000 0.550 319 Y N 0.626 121.017 120.300 0.152 0.000 2.309 319 Y HA 0.146 4.694 4.550 -0.003 0.000 0.327 319 Y C 0.325 176.376 175.900 0.252 0.000 1.172 319 Y CA -0.561 57.634 58.100 0.159 0.000 1.280 319 Y CB 0.428 38.917 38.460 0.049 0.000 1.234 319 Y HN 0.215 nan 8.280 nan 0.000 0.512 320 H N 1.705 120.891 119.070 0.194 0.000 2.742 320 H HA 0.271 4.823 4.556 -0.006 0.000 0.302 320 H C 0.719 176.114 175.328 0.112 0.000 1.069 320 H CA -0.280 55.841 56.048 0.122 0.000 1.446 320 H CB 1.298 31.135 29.762 0.125 0.000 1.462 320 H HN 0.855 nan 8.280 nan 0.000 0.499 321 A N 3.261 126.176 122.820 0.159 0.000 2.019 321 A HA -0.161 4.156 4.320 -0.005 0.000 0.219 321 A C 1.677 179.319 177.584 0.097 0.000 1.164 321 A CA 1.531 53.627 52.037 0.099 0.000 0.644 321 A CB -0.149 18.877 19.000 0.044 0.000 0.805 321 A HN 0.814 nan 8.150 nan 0.000 0.449 322 D N -0.762 119.706 120.400 0.113 0.000 2.340 322 D HA 0.068 4.705 4.640 -0.005 0.000 0.220 322 D C 0.059 176.435 176.300 0.127 0.000 1.039 322 D CA 0.122 54.181 54.000 0.099 0.000 0.866 322 D CB -0.239 40.608 40.800 0.079 0.000 0.913 322 D HN 0.150 nan 8.370 nan 0.000 0.523 323 V N 1.420 121.436 119.914 0.170 0.000 2.383 323 V HA 0.397 4.514 4.120 -0.005 0.000 0.275 323 V C 1.394 177.569 176.094 0.135 0.000 1.036 323 V CA -0.235 62.167 62.300 0.169 0.000 0.889 323 V CB 1.184 33.132 31.823 0.209 0.000 0.985 323 V HN 0.195 nan 8.190 nan 0.000 0.459 324 A N 4.091 126.984 122.820 0.120 0.000 1.929 324 A HA -0.118 4.199 4.320 -0.005 0.000 0.216 324 A C 1.731 179.389 177.584 0.123 0.000 1.176 324 A CA 1.597 53.693 52.037 0.099 0.000 0.628 324 A CB -0.240 18.807 19.000 0.077 0.000 0.816 324 A HN 0.905 nan 8.150 nan 0.000 0.444 325 Y N -1.012 119.278 120.300 -0.016 0.000 2.447 325 Y HA 0.213 4.760 4.550 -0.006 0.000 0.286 325 Y C 0.718 176.495 175.900 -0.205 0.000 1.153 325 Y CA 0.453 58.483 58.100 -0.116 0.000 1.241 325 Y CB 0.236 38.485 38.460 -0.351 0.000 1.284 325 Y HN 0.348 nan 8.280 nan 0.000 0.520 326 H N 2.136 121.219 119.070 0.021 0.000 2.970 326 H HA 0.191 4.744 4.556 -0.004 0.000 0.226 326 H C -0.771 174.597 175.328 0.067 0.000 1.909 326 H CA -0.132 55.853 56.048 -0.106 0.000 1.388 326 H CB -0.895 28.529 29.762 -0.562 0.000 1.773 326 H HN 0.392 nan 8.280 nan 0.000 0.559 327 N N -0.708 118.075 118.700 0.138 0.000 3.091 327 N HA 0.037 4.774 4.740 -0.005 0.000 0.329 327 N C 0.954 176.367 175.510 -0.161 0.000 1.430 327 N CA -0.987 52.160 53.050 0.161 0.000 0.755 327 N CB 0.324 38.880 38.487 0.114 0.000 1.626 327 N HN 0.130 nan 8.380 nan 0.000 0.614 328 N N 0.104 118.651 118.700 -0.254 0.000 2.289 328 N HA -0.109 4.628 4.740 -0.005 0.000 0.184 328 N C 1.199 176.497 175.510 -0.352 0.000 1.016 328 N CA 1.118 53.847 53.050 -0.534 0.000 0.872 328 N CB -0.438 37.896 38.487 -0.254 0.000 0.973 328 N HN 0.663 nan 8.380 nan 0.000 0.433 329 I N 0.504 120.974 120.570 -0.168 0.000 2.286 329 I HA -0.217 3.950 4.170 -0.005 0.000 0.245 329 I C 2.648 178.742 176.117 -0.039 0.000 1.104 329 I CA 1.355 62.589 61.300 -0.110 0.000 1.397 329 I CB -0.564 37.392 38.000 -0.072 0.000 1.072 329 I HN 0.165 nan 8.210 nan 0.000 0.417 330 H N 1.667 120.651 119.070 -0.143 0.000 2.353 330 H HA -0.118 4.435 4.556 -0.005 0.000 0.300 330 H C 2.162 177.299 175.328 -0.318 0.000 1.090 330 H CA 1.755 57.577 56.048 -0.377 0.000 1.327 330 H CB -0.085 29.318 29.762 -0.597 0.000 1.383 330 H HN 0.262 nan 8.280 nan 0.000 0.508 331 A N 1.141 123.627 122.820 -0.556 0.000 1.883 331 A HA -0.119 4.198 4.320 -0.005 0.000 0.217 331 A C 2.693 180.056 177.584 -0.369 0.000 1.186 331 A CA 2.098 53.808 52.037 -0.544 0.000 0.624 331 A CB -1.529 16.945 19.000 -0.877 0.000 0.822 331 A HN 0.662 nan 8.150 nan 0.000 0.444 332 A N -0.116 122.507 122.820 -0.329 0.000 1.908 332 A HA -0.238 4.079 4.320 -0.005 0.000 0.218 332 A C 1.863 179.324 177.584 -0.204 0.000 1.181 332 A CA 2.350 54.254 52.037 -0.220 0.000 0.627 332 A CB -0.750 18.135 19.000 -0.192 0.000 0.818 332 A HN 0.582 nan 8.150 nan 0.000 0.445 333 D N -0.622 119.630 120.400 -0.247 0.000 2.117 333 D HA -0.109 4.528 4.640 -0.005 0.000 0.198 333 D C 1.786 177.907 176.300 -0.297 0.000 0.982 333 D CA 1.559 55.406 54.000 -0.256 0.000 0.828 333 D CB -0.115 40.530 40.800 -0.258 0.000 0.967 333 D HN 0.152 nan 8.370 nan 0.000 0.464 334 V N -0.093 119.602 119.914 -0.364 0.000 2.358 334 V HA -0.192 3.925 4.120 -0.005 0.000 0.246 334 V C 2.681 178.671 176.094 -0.173 0.000 1.047 334 V CA 1.207 63.326 62.300 -0.300 0.000 1.035 334 V CB -0.439 31.161 31.823 -0.372 0.000 0.658 334 V HN 0.143 nan 8.190 nan 0.000 0.452 335 V N -0.030 119.805 119.914 -0.132 0.000 2.252 335 V HA -0.333 3.784 4.120 -0.005 0.000 0.249 335 V C 2.557 178.657 176.094 0.010 0.000 1.056 335 V CA 2.497 64.773 62.300 -0.040 0.000 1.022 335 V CB -0.646 31.160 31.823 -0.028 0.000 0.641 335 V HN 0.586 nan 8.190 nan 0.000 0.445 336 Q N -0.437 119.346 119.800 -0.028 0.000 2.172 336 Q HA -0.144 4.193 4.340 -0.005 0.000 0.200 336 Q C 2.357 178.396 176.000 0.065 0.000 0.964 336 Q CA 1.937 57.763 55.803 0.038 0.000 0.855 336 Q CB -0.054 28.666 28.738 -0.030 0.000 0.918 336 Q HN 0.668 nan 8.270 nan 0.000 0.444 337 S N 0.062 115.727 115.700 -0.059 0.000 2.368 337 S HA -0.087 4.380 4.470 -0.005 0.000 0.224 337 S C 1.967 176.674 174.600 0.178 0.000 1.029 337 S CA 1.562 59.739 58.200 -0.038 0.000 0.988 337 S CB -0.352 62.701 63.200 -0.245 0.000 0.838 337 S HN 0.458 nan 8.310 nan 0.000 0.462 338 T N 0.920 115.516 114.554 0.069 0.000 2.720 338 T HA -0.179 4.168 4.350 -0.005 0.000 0.268 338 T C 1.726 176.499 174.700 0.121 0.000 1.037 338 T CA 1.866 64.000 62.100 0.057 0.000 1.144 338 T CB -0.519 68.347 68.868 -0.003 0.000 0.864 338 T HN 0.600 nan 8.240 nan 0.000 0.444 339 H N 1.003 120.111 119.070 0.064 0.000 2.352 339 H HA -0.048 4.505 4.556 -0.005 0.000 0.299 339 H C 1.950 177.352 175.328 0.124 0.000 1.097 339 H CA 1.555 57.651 56.048 0.081 0.000 1.311 339 H CB -0.615 29.190 29.762 0.071 0.000 1.377 339 H HN 0.166 nan 8.280 nan 0.000 0.504 340 V N 0.531 120.450 119.914 0.008 0.000 2.379 340 V HA -0.200 3.917 4.120 -0.005 0.000 0.245 340 V C 2.749 178.895 176.094 0.086 0.000 1.044 340 V CA 1.694 64.014 62.300 0.033 0.000 1.036 340 V CB -0.606 31.423 31.823 0.344 0.000 0.664 340 V HN 0.396 nan 8.190 nan 0.000 0.453 341 L N -0.672 120.657 121.223 0.178 0.000 2.083 341 L HA -0.178 4.159 4.340 -0.005 0.000 0.209 341 L C 2.374 179.359 176.870 0.191 0.000 1.083 341 L CA 1.358 56.308 54.840 0.184 0.000 0.752 341 L CB -0.523 41.599 42.059 0.107 0.000 0.899 341 L HN 0.303 nan 8.230 nan 0.000 0.433 342 L N -0.986 120.308 121.223 0.118 0.000 2.191 342 L HA -0.173 4.164 4.340 -0.005 0.000 0.212 342 L C 2.179 179.121 176.870 0.120 0.000 1.103 342 L CA 0.868 55.790 54.840 0.135 0.000 0.769 342 L CB -0.262 41.850 42.059 0.089 0.000 0.908 342 L HN 0.152 nan 8.230 nan 0.000 0.438 343 S N -1.801 113.920 115.700 0.036 0.000 2.575 343 S HA -0.013 4.454 4.470 -0.005 0.000 0.215 343 S C 0.890 175.508 174.600 0.031 0.000 0.966 343 S CA -0.023 58.184 58.200 0.011 0.000 0.911 343 S CB -0.155 63.004 63.200 -0.069 0.000 0.780 343 S HN 0.321 nan 8.310 nan 0.000 0.514 344 T N 3.620 118.216 114.554 0.070 0.000 2.871 344 T HA 0.058 4.405 4.350 -0.005 0.000 0.296 344 T C -1.643 173.067 174.700 0.016 0.000 0.998 344 T CA -1.243 60.888 62.100 0.051 0.000 1.162 344 T CB 0.604 69.537 68.868 0.109 0.000 0.947 344 T HN 0.033 nan 8.240 nan 0.000 0.536 345 P HA -0.151 nan 4.420 nan 0.000 0.216 345 P C 1.222 178.497 177.300 -0.041 0.000 1.154 345 P CA 1.421 64.504 63.100 -0.027 0.000 0.865 345 P CB -0.003 31.673 31.700 -0.040 0.000 0.789 346 A N -1.423 121.360 122.820 -0.061 0.000 2.125 346 A HA -0.100 4.217 4.320 -0.005 0.000 0.219 346 A C 1.822 179.352 177.584 -0.091 0.000 1.156 346 A CA 1.202 53.185 52.037 -0.090 0.000 0.671 346 A CB -1.249 17.670 19.000 -0.134 0.000 0.794 346 A HN 0.203 nan 8.150 nan 0.000 0.459 347 L N -0.660 120.532 121.223 -0.050 0.000 2.857 347 L HA 0.178 4.516 4.340 -0.005 0.000 0.249 347 L C 0.627 177.473 176.870 -0.041 0.000 1.172 347 L CA -0.320 54.490 54.840 -0.050 0.000 0.980 347 L CB 0.055 42.166 42.059 0.087 0.000 1.299 347 L HN 0.418 nan 8.230 nan 0.000 0.535 348 E N 1.486 121.667 120.200 -0.032 0.000 2.465 348 E HA 0.059 4.406 4.350 -0.005 0.000 0.260 348 E C 1.175 177.751 176.600 -0.040 0.000 0.980 348 E CA 0.725 57.114 56.400 -0.018 0.000 0.927 348 E CB 0.562 30.251 29.700 -0.018 0.000 0.934 348 E HN 0.309 nan 8.360 nan 0.000 0.459 349 A N 2.860 125.670 122.820 -0.017 0.000 2.799 349 A HA -0.248 4.069 4.320 -0.005 0.000 0.274 349 A C 1.088 178.625 177.584 -0.079 0.000 1.393 349 A CA 1.193 53.214 52.037 -0.027 0.000 0.909 349 A CB -2.075 16.908 19.000 -0.028 0.000 1.012 349 A HN 0.465 nan 8.150 nan 0.000 0.653 350 V N -1.898 117.921 119.914 -0.158 0.000 2.302 350 V HA 0.071 4.188 4.120 -0.005 0.000 0.243 350 V C 1.254 177.107 176.094 -0.402 0.000 1.036 350 V CA 1.825 63.904 62.300 -0.368 0.000 1.020 350 V CB -0.412 31.038 31.823 -0.622 0.000 0.657 350 V HN 0.527 nan 8.190 nan 0.000 0.453 351 F N 0.913 120.877 119.950 0.023 0.000 2.397 351 F HA 0.463 4.988 4.527 -0.005 0.000 0.331 351 F C 1.029 176.855 175.800 0.043 0.000 1.090 351 F CA -0.952 57.069 58.000 0.035 0.000 1.065 351 F CB 0.671 39.697 39.000 0.043 0.000 1.184 351 F HN 0.021 nan 8.300 nan 0.000 0.499 352 T N -2.004 112.704 114.554 0.257 0.000 2.788 352 T HA 0.094 4.441 4.350 -0.005 0.000 0.287 352 T C 0.845 175.662 174.700 0.195 0.000 1.007 352 T CA -0.708 61.499 62.100 0.178 0.000 1.005 352 T CB 0.714 69.676 68.868 0.157 0.000 1.012 352 T HN 0.509 nan 8.240 nan 0.000 0.530 353 D N -0.091 120.418 120.400 0.182 0.000 2.149 353 D HA -0.085 4.552 4.640 -0.005 0.000 0.198 353 D C 1.878 178.400 176.300 0.370 0.000 0.990 353 D CA 0.801 54.950 54.000 0.248 0.000 0.839 353 D CB -0.228 40.670 40.800 0.163 0.000 0.948 353 D HN 0.401 nan 8.370 nan 0.000 0.460 354 L N 1.160 122.598 121.223 0.359 0.000 2.072 354 L HA -0.106 4.231 4.340 -0.005 0.000 0.205 354 L C 2.002 178.894 176.870 0.038 0.000 1.079 354 L CA 1.596 56.533 54.840 0.163 0.000 0.752 354 L CB -0.247 41.900 42.059 0.147 0.000 0.906 354 L HN -0.093 nan 8.230 nan 0.000 0.436 355 E N -0.448 119.809 120.200 0.095 0.000 2.077 355 E HA -0.225 4.122 4.350 -0.005 0.000 0.193 355 E C 2.243 178.821 176.600 -0.037 0.000 0.989 355 E CA 1.623 58.048 56.400 0.040 0.000 0.800 355 E CB -0.198 29.580 29.700 0.130 0.000 0.746 355 E HN 0.518 nan 8.360 nan 0.000 0.452 356 I N 0.687 121.274 120.570 0.028 0.000 2.163 356 I HA -0.273 3.894 4.170 -0.005 0.000 0.243 356 I C 2.410 178.521 176.117 -0.009 0.000 1.085 356 I CA 0.651 61.958 61.300 0.012 0.000 1.347 356 I CB -0.167 37.884 38.000 0.084 0.000 1.044 356 I HN 0.153 nan 8.210 nan 0.000 0.408 357 L N 1.102 122.310 121.223 -0.025 0.000 2.042 357 L HA -0.193 4.144 4.340 -0.005 0.000 0.210 357 L C 2.536 179.418 176.870 0.020 0.000 1.076 357 L CA 2.213 57.003 54.840 -0.084 0.000 0.749 357 L CB -0.818 41.065 42.059 -0.294 0.000 0.893 357 L HN 0.208 nan 8.230 nan 0.000 0.432 358 A N -0.468 122.339 122.820 -0.022 0.000 1.877 358 A HA -0.126 4.191 4.320 -0.005 0.000 0.216 358 A C 2.462 180.095 177.584 0.083 0.000 1.186 358 A CA 2.011 54.072 52.037 0.041 0.000 0.620 358 A CB -1.251 17.750 19.000 0.001 0.000 0.822 358 A HN 0.601 nan 8.150 nan 0.000 0.443 359 A N -0.275 122.546 122.820 0.001 0.000 1.902 359 A HA -0.057 4.260 4.320 -0.005 0.000 0.217 359 A C 2.138 179.743 177.584 0.036 0.000 1.181 359 A CA 1.557 53.577 52.037 -0.028 0.000 0.623 359 A CB -0.565 18.363 19.000 -0.121 0.000 0.818 359 A HN 0.500 nan 8.150 nan 0.000 0.443 360 I N -2.166 118.457 120.570 0.087 0.000 2.233 360 I HA -0.168 3.999 4.170 -0.005 0.000 0.243 360 I C 2.324 178.582 176.117 0.234 0.000 1.093 360 I CA 1.327 62.717 61.300 0.150 0.000 1.380 360 I CB -0.326 37.772 38.000 0.163 0.000 1.067 360 I HN 0.418 nan 8.210 nan 0.000 0.413 361 F N 1.911 121.956 119.950 0.157 0.000 2.095 361 F HA -0.255 4.268 4.527 -0.007 0.000 0.298 361 F C 2.494 178.358 175.800 0.107 0.000 1.104 361 F CA 1.463 59.576 58.000 0.188 0.000 1.232 361 F CB -0.416 38.735 39.000 0.252 0.000 0.987 361 F HN 0.012 nan 8.300 nan 0.000 0.475 362 A N -0.436 122.447 122.820 0.106 0.000 1.892 362 A HA -0.222 4.095 4.320 -0.005 0.000 0.218 362 A C 2.378 179.952 177.584 -0.018 0.000 1.188 362 A CA 2.269 54.305 52.037 -0.003 0.000 0.631 362 A CB -1.388 17.646 19.000 0.058 0.000 0.822 362 A HN 0.451 nan 8.150 nan 0.000 0.447 363 S N -0.258 115.441 115.700 -0.002 0.000 2.370 363 S HA -0.093 4.374 4.470 -0.005 0.000 0.226 363 S C 2.295 176.952 174.600 0.096 0.000 1.033 363 S CA 1.323 59.523 58.200 -0.000 0.000 1.011 363 S CB -0.512 62.665 63.200 -0.039 0.000 0.852 363 S HN 0.831 nan 8.310 nan 0.000 0.457 364 A N 1.734 124.550 122.820 -0.008 0.000 1.902 364 A HA -0.030 4.287 4.320 -0.005 0.000 0.217 364 A C 2.088 179.648 177.584 -0.040 0.000 1.181 364 A CA 1.519 53.528 52.037 -0.045 0.000 0.623 364 A CB -0.696 18.273 19.000 -0.053 0.000 0.818 364 A HN 0.689 nan 8.150 nan 0.000 0.443 365 I N -2.923 117.531 120.570 -0.194 0.000 3.728 365 I HA 0.030 4.197 4.170 -0.005 0.000 0.307 365 I C 1.937 177.956 176.117 -0.163 0.000 1.276 365 I CA 0.804 61.969 61.300 -0.225 0.000 1.285 365 I CB -0.580 37.124 38.000 -0.493 0.000 1.038 365 I HN 0.510 nan 8.210 nan 0.000 0.445 366 H N 0.319 119.323 119.070 -0.111 0.000 2.518 366 H HA -0.058 4.495 4.556 -0.005 0.000 0.289 366 H C 0.107 175.276 175.328 -0.264 0.000 1.051 366 H CA 1.161 57.155 56.048 -0.089 0.000 1.280 366 H CB -0.169 29.576 29.762 -0.029 0.000 1.380 366 H HN 0.395 nan 8.280 nan 0.000 0.566 367 D N 1.159 121.001 120.400 -0.930 0.000 2.563 367 D HA 0.114 4.751 4.640 -0.005 0.000 0.237 367 D C -0.112 175.645 176.300 -0.906 0.000 1.282 367 D CA -0.272 53.066 54.000 -1.104 0.000 0.816 367 D CB 0.920 41.498 40.800 -0.370 0.000 1.066 367 D HN 0.114 nan 8.370 nan 0.000 0.501 368 V N 1.429 120.799 119.914 -0.908 0.000 2.673 368 V HA -0.003 4.114 4.120 -0.005 0.000 0.303 368 V C 0.648 176.488 176.094 -0.422 0.000 1.046 368 V CA 0.720 62.335 62.300 -1.142 0.000 1.126 368 V CB 0.806 32.184 31.823 -0.740 0.000 0.934 368 V HN 0.351 nan 8.190 nan 0.000 0.487 369 D N 3.122 123.290 120.400 -0.386 0.000 2.981 369 D HA -0.216 4.421 4.640 -0.005 0.000 0.223 369 D C 0.108 176.333 176.300 -0.126 0.000 1.151 369 D CA 1.209 55.170 54.000 -0.064 0.000 0.827 369 D CB -1.531 39.349 40.800 0.134 0.000 1.101 369 D HN 0.880 nan 8.370 nan 0.000 0.426 370 H N 0.105 119.018 119.070 -0.261 0.000 2.929 370 H HA 0.150 4.704 4.556 -0.004 0.000 0.317 370 H C -1.490 173.600 175.328 -0.397 0.000 1.031 370 H CA -0.448 55.527 56.048 -0.122 0.000 1.466 370 H CB 1.287 31.029 29.762 -0.033 0.000 1.482 370 H HN 0.130 nan 8.280 nan 0.000 0.561 371 P HA 0.061 nan 4.420 nan 0.000 0.245 371 P C 0.672 178.073 177.300 0.170 0.000 1.212 371 P CA 1.159 64.272 63.100 0.021 0.000 0.774 371 P CB 0.493 32.208 31.700 0.025 0.000 0.999 372 G N -0.216 108.832 108.800 0.413 0.000 2.143 372 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.249 372 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.249 372 G C 0.064 175.048 174.900 0.141 0.000 0.981 372 G CA 0.142 45.411 45.100 0.283 0.000 0.665 372 G HN 0.579 nan 8.290 nan 0.000 0.528 373 V N -2.162 117.798 119.914 0.076 0.000 3.102 373 V HA 0.961 5.078 4.120 -0.005 0.000 0.312 373 V C 0.550 176.632 176.094 -0.019 0.000 1.135 373 V CA -0.116 62.119 62.300 -0.108 0.000 1.022 373 V CB 1.574 33.132 31.823 -0.441 0.000 1.056 373 V HN 1.441 nan 8.190 nan 0.000 0.436 374 S N 1.372 117.054 115.700 -0.030 0.000 2.614 374 S HA 0.275 4.742 4.470 -0.005 0.000 0.265 374 S C 0.789 175.401 174.600 0.020 0.000 1.303 374 S CA -0.099 58.096 58.200 -0.007 0.000 1.000 374 S CB 0.600 63.778 63.200 -0.038 0.000 0.935 374 S HN 0.814 nan 8.310 nan 0.000 0.551 375 N N 0.978 119.672 118.700 -0.011 0.000 2.094 375 N HA -0.169 4.568 4.740 -0.005 0.000 0.191 375 N C 1.688 177.212 175.510 0.024 0.000 1.023 375 N CA 1.644 54.688 53.050 -0.010 0.000 0.857 375 N CB -0.735 37.742 38.487 -0.017 0.000 1.013 375 N HN 0.767 nan 8.380 nan 0.000 0.426 376 Q N -0.027 119.793 119.800 0.033 0.000 2.119 376 Q HA -0.002 4.335 4.340 -0.005 0.000 0.201 376 Q C 1.809 177.841 176.000 0.054 0.000 0.972 376 Q CA 0.976 56.798 55.803 0.031 0.000 0.847 376 Q CB -0.514 28.237 28.738 0.021 0.000 0.903 376 Q HN 0.398 nan 8.270 nan 0.000 0.433 377 F N -0.194 119.726 119.950 -0.049 0.000 2.102 377 F HA -0.161 4.363 4.527 -0.006 0.000 0.298 377 F C 1.514 177.292 175.800 -0.036 0.000 1.105 377 F CA 1.350 59.326 58.000 -0.040 0.000 1.239 377 F CB -0.096 38.880 39.000 -0.041 0.000 0.991 377 F HN 0.084 nan 8.300 nan 0.000 0.474 378 L N -0.206 121.110 121.223 0.154 0.000 2.083 378 L HA -0.225 4.112 4.340 -0.005 0.000 0.209 378 L C 2.425 179.270 176.870 -0.042 0.000 1.083 378 L CA 1.282 56.151 54.840 0.050 0.000 0.752 378 L CB -0.702 41.383 42.059 0.042 0.000 0.899 378 L HN 0.197 nan 8.230 nan 0.000 0.433 379 I N 0.017 120.567 120.570 -0.034 0.000 2.179 379 I HA -0.271 3.896 4.170 -0.005 0.000 0.242 379 I C 2.100 178.167 176.117 -0.083 0.000 1.088 379 I CA 1.174 62.447 61.300 -0.044 0.000 1.357 379 I CB -0.379 37.606 38.000 -0.024 0.000 1.051 379 I HN 0.316 nan 8.210 nan 0.000 0.409 380 N N 0.298 118.924 118.700 -0.123 0.000 2.309 380 N HA -0.117 4.620 4.740 -0.005 0.000 0.182 380 N C 1.713 177.102 175.510 -0.202 0.000 1.018 380 N CA 1.775 54.732 53.050 -0.154 0.000 0.876 380 N CB -0.487 37.896 38.487 -0.173 0.000 0.972 380 N HN 0.464 nan 8.380 nan 0.000 0.434 381 T N -2.409 111.983 114.554 -0.270 0.000 3.129 381 T HA 0.094 4.441 4.350 -0.005 0.000 0.251 381 T C 0.207 174.826 174.700 -0.135 0.000 1.117 381 T CA -0.301 61.650 62.100 -0.248 0.000 1.034 381 T CB -0.071 68.586 68.868 -0.352 0.000 0.968 381 T HN -0.017 nan 8.240 nan 0.000 0.526 382 N N 1.862 120.499 118.700 -0.104 0.000 2.740 382 N HA -0.152 4.585 4.740 -0.005 0.000 0.248 382 N C 0.021 175.498 175.510 -0.055 0.000 1.062 382 N CA 0.938 53.947 53.050 -0.067 0.000 0.704 382 N CB -2.145 36.308 38.487 -0.057 0.000 0.968 382 N HN 0.911 nan 8.380 nan 0.000 0.547 383 S N -1.345 114.323 115.700 -0.054 0.000 2.573 383 S HA 0.085 4.552 4.470 -0.005 0.000 0.277 383 S C 1.373 175.951 174.600 -0.038 0.000 1.346 383 S CA -0.089 58.089 58.200 -0.036 0.000 1.034 383 S CB 1.836 65.024 63.200 -0.020 0.000 0.879 383 S HN 0.370 nan 8.310 nan 0.000 0.528 384 E N 0.333 120.510 120.200 -0.037 0.000 2.130 384 E HA -0.201 4.146 4.350 -0.005 0.000 0.196 384 E C 1.651 178.213 176.600 -0.064 0.000 0.998 384 E CA 1.131 57.503 56.400 -0.048 0.000 0.806 384 E CB -0.145 29.530 29.700 -0.041 0.000 0.738 384 E HN 0.686 nan 8.360 nan 0.000 0.459 385 L N 0.581 121.767 121.223 -0.062 0.000 2.056 385 L HA -0.068 4.269 4.340 -0.005 0.000 0.207 385 L C 2.282 179.166 176.870 0.023 0.000 1.078 385 L CA 2.050 56.860 54.840 -0.049 0.000 0.749 385 L CB -0.815 41.176 42.059 -0.113 0.000 0.901 385 L HN 0.180 nan 8.230 nan 0.000 0.433 386 A N -1.086 121.737 122.820 0.004 0.000 1.933 386 A HA -0.199 4.118 4.320 -0.005 0.000 0.218 386 A C 2.224 179.808 177.584 0.001 0.000 1.175 386 A CA 1.814 53.863 52.037 0.020 0.000 0.628 386 A CB -0.854 18.142 19.000 -0.007 0.000 0.814 386 A HN 0.419 nan 8.150 nan 0.000 0.444 387 L N -1.302 119.900 121.223 -0.035 0.000 2.056 387 L HA -0.104 4.233 4.340 -0.005 0.000 0.207 387 L C 2.432 179.247 176.870 -0.093 0.000 1.078 387 L CA 2.516 57.325 54.840 -0.052 0.000 0.749 387 L CB -0.498 41.529 42.059 -0.054 0.000 0.901 387 L HN 0.449 nan 8.230 nan 0.000 0.433 388 M N -1.279 118.225 119.600 -0.160 0.000 2.117 388 M HA -0.226 4.251 4.480 -0.005 0.000 0.262 388 M C 1.406 177.446 176.300 -0.434 0.000 1.065 388 M CA 1.870 56.967 55.300 -0.339 0.000 1.114 388 M CB -0.510 31.791 32.600 -0.499 0.000 1.361 388 M HN 0.312 nan 8.290 nan 0.000 0.408 389 Y N 0.358 120.646 120.300 -0.021 0.000 2.524 389 Y HA 0.267 4.819 4.550 0.003 0.000 0.266 389 Y C 0.352 176.244 175.900 -0.013 0.000 1.180 389 Y CA -0.568 57.524 58.100 -0.013 0.000 1.244 389 Y CB -0.142 38.307 38.460 -0.019 0.000 1.125 389 Y HN 0.297 nan 8.280 nan 0.000 0.524 390 N N 1.366 120.105 118.700 0.065 0.000 2.727 390 N HA -0.250 4.487 4.740 -0.005 0.000 0.249 390 N C -0.707 174.834 175.510 0.051 0.000 1.048 390 N CA 1.532 54.607 53.050 0.042 0.000 0.714 390 N CB -1.226 37.283 38.487 0.037 0.000 0.959 390 N HN 0.537 nan 8.380 nan 0.000 0.544 391 D N -2.423 118.010 120.400 0.054 0.000 3.039 391 D HA -0.162 4.475 4.640 -0.005 0.000 0.222 391 D C -0.734 175.587 176.300 0.036 0.000 1.179 391 D CA 1.549 55.570 54.000 0.035 0.000 0.880 391 D CB -1.458 39.351 40.800 0.015 0.000 1.115 391 D HN 0.491 nan 8.370 nan 0.000 0.416 392 S N -0.347 115.386 115.700 0.055 0.000 2.530 392 S HA 0.423 4.890 4.470 -0.005 0.000 0.322 392 S C 0.317 174.924 174.600 0.012 0.000 1.085 392 S CA -0.507 57.716 58.200 0.037 0.000 1.096 392 S CB 2.008 65.237 63.200 0.048 0.000 0.988 392 S HN 0.151 nan 8.310 nan 0.000 0.466 393 S N 1.485 117.178 115.700 -0.011 0.000 3.410 393 S HA -0.138 4.329 4.470 -0.005 0.000 0.369 393 S C 1.400 175.921 174.600 -0.132 0.000 0.961 393 S CA 0.355 58.525 58.200 -0.050 0.000 1.248 393 S CB -1.540 61.635 63.200 -0.041 0.000 0.914 393 S HN 0.633 nan 8.310 nan 0.000 0.497 394 V N 0.746 120.600 119.914 -0.100 0.000 2.233 394 V HA -0.250 3.867 4.120 -0.005 0.000 0.247 394 V C 2.255 178.173 176.094 -0.293 0.000 1.050 394 V CA 2.474 64.699 62.300 -0.125 0.000 1.010 394 V CB -0.464 31.343 31.823 -0.027 0.000 0.637 394 V HN 0.692 nan 8.190 nan 0.000 0.444 395 L N -0.570 120.480 121.223 -0.288 0.000 2.093 395 L HA -0.176 4.161 4.340 -0.005 0.000 0.208 395 L C 2.625 179.050 176.870 -0.742 0.000 1.085 395 L CA 1.407 55.939 54.840 -0.514 0.000 0.755 395 L CB -0.529 41.236 42.059 -0.491 0.000 0.904 395 L HN 0.347 nan 8.230 nan 0.000 0.435 396 E N -0.046 119.944 120.200 -0.350 0.000 2.077 396 E HA -0.183 4.164 4.350 -0.005 0.000 0.193 396 E C 1.966 178.447 176.600 -0.197 0.000 0.989 396 E CA 0.947 57.269 56.400 -0.131 0.000 0.800 396 E CB -0.261 29.447 29.700 0.014 0.000 0.746 396 E HN 0.352 nan 8.360 nan 0.000 0.452 397 N N -0.012 118.476 118.700 -0.352 0.000 2.104 397 N HA -0.193 4.544 4.740 -0.005 0.000 0.190 397 N C 1.820 177.064 175.510 -0.443 0.000 1.024 397 N CA 1.332 54.088 53.050 -0.490 0.000 0.853 397 N CB -0.269 37.595 38.487 -1.038 0.000 1.008 397 N HN 0.270 nan 8.380 nan 0.000 0.424 398 H N 0.822 119.529 119.070 -0.606 0.000 2.357 398 H HA -0.045 4.507 4.556 -0.007 0.000 0.301 398 H C 1.834 177.075 175.328 -0.146 0.000 1.082 398 H CA 1.699 57.578 56.048 -0.281 0.000 1.342 398 H CB -0.143 29.467 29.762 -0.253 0.000 1.389 398 H HN 0.279 nan 8.280 nan 0.000 0.511 399 H N 0.095 119.063 119.070 -0.171 0.000 2.319 399 H HA -0.137 4.417 4.556 -0.004 0.000 0.297 399 H C 2.644 177.849 175.328 -0.204 0.000 1.097 399 H CA 1.540 57.450 56.048 -0.229 0.000 1.285 399 H CB -0.679 29.000 29.762 -0.137 0.000 1.368 399 H HN 0.346 nan 8.280 nan 0.000 0.495 400 L N 0.119 121.352 121.223 0.018 0.000 1.989 400 L HA -0.189 4.149 4.340 -0.005 0.000 0.211 400 L C 2.904 179.864 176.870 0.151 0.000 1.071 400 L CA 1.222 56.093 54.840 0.051 0.000 0.749 400 L CB -0.590 41.578 42.059 0.182 0.000 0.890 400 L HN 0.245 nan 8.230 nan 0.000 0.431 401 A N -0.575 122.331 122.820 0.143 0.000 1.908 401 A HA -0.175 4.142 4.320 -0.005 0.000 0.218 401 A C 2.303 179.944 177.584 0.096 0.000 1.181 401 A CA 2.055 54.210 52.037 0.198 0.000 0.627 401 A CB -0.894 18.237 19.000 0.219 0.000 0.818 401 A HN 0.230 nan 8.150 nan 0.000 0.445 402 V N -0.171 119.680 119.914 -0.105 0.000 2.307 402 V HA -0.149 3.968 4.120 -0.005 0.000 0.245 402 V C 2.859 178.895 176.094 -0.097 0.000 1.045 402 V CA 1.874 64.075 62.300 -0.164 0.000 1.024 402 V CB -1.566 30.051 31.823 -0.344 0.000 0.651 402 V HN 0.609 nan 8.190 nan 0.000 0.449 403 G N -0.403 108.317 108.800 -0.133 0.000 2.469 403 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.219 403 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.219 403 G C 1.443 176.392 174.900 0.082 0.000 1.150 403 G CA 1.150 46.174 45.100 -0.127 0.000 0.763 403 G HN 0.453 nan 8.290 nan 0.000 0.561 404 F N 0.863 120.949 119.950 0.226 0.000 2.128 404 F HA 0.166 4.690 4.527 -0.005 0.000 0.295 404 F C 2.681 178.580 175.800 0.163 0.000 1.100 404 F CA 1.167 59.311 58.000 0.240 0.000 1.260 404 F CB -0.324 38.781 39.000 0.176 0.000 1.009 404 F HN 0.019 nan 8.300 nan 0.000 0.476 405 K N 0.340 120.908 120.400 0.281 0.000 2.103 405 K HA -0.166 4.151 4.320 -0.005 0.000 0.207 405 K C 1.966 178.640 176.600 0.124 0.000 1.048 405 K CA 1.252 57.636 56.287 0.160 0.000 0.930 405 K CB -0.520 32.034 32.500 0.091 0.000 0.716 405 K HN 0.287 nan 8.250 nan 0.000 0.444 406 L N 0.913 122.204 121.223 0.112 0.000 2.362 406 L HA -0.142 4.195 4.340 -0.005 0.000 0.219 406 L C 1.938 178.969 176.870 0.269 0.000 1.134 406 L CA 0.545 55.436 54.840 0.085 0.000 0.807 406 L CB -0.345 41.668 42.059 -0.077 0.000 0.927 406 L HN 0.192 nan 8.230 nan 0.000 0.447 407 L N -0.791 120.624 121.223 0.318 0.000 2.353 407 L HA -0.208 4.129 4.340 -0.005 0.000 0.220 407 L C 2.126 179.069 176.870 0.121 0.000 1.133 407 L CA 0.872 55.821 54.840 0.181 0.000 0.798 407 L CB -0.313 41.807 42.059 0.102 0.000 0.922 407 L HN 0.305 nan 8.230 nan 0.000 0.445 408 Q N -0.622 119.249 119.800 0.118 0.000 2.425 408 Q HA 0.053 4.390 4.340 -0.005 0.000 0.204 408 Q C 0.343 176.383 176.000 0.067 0.000 0.933 408 Q CA 0.121 55.972 55.803 0.080 0.000 0.939 408 Q CB 0.353 29.135 28.738 0.074 0.000 1.044 408 Q HN 0.460 nan 8.270 nan 0.000 0.513 409 E N 0.789 121.033 120.200 0.074 0.000 2.397 409 E HA 0.000 4.347 4.350 -0.005 0.000 0.254 409 E C -0.252 176.380 176.600 0.054 0.000 1.231 409 E CA -0.287 56.148 56.400 0.058 0.000 0.954 409 E CB 0.402 30.133 29.700 0.052 0.000 1.024 409 E HN -0.029 nan 8.360 nan 0.000 0.481 410 E N 1.613 121.838 120.200 0.043 0.000 2.351 410 E HA -0.128 4.219 4.350 -0.005 0.000 0.266 410 E C -0.239 176.381 176.600 0.033 0.000 1.031 410 E CA 0.564 56.984 56.400 0.034 0.000 0.911 410 E CB -0.356 29.360 29.700 0.028 0.000 0.986 410 E HN 0.619 nan 8.360 nan 0.000 0.446 411 N N 3.292 122.009 118.700 0.028 0.000 2.740 411 N HA -0.251 4.486 4.740 -0.005 0.000 0.248 411 N C -0.556 174.972 175.510 0.030 0.000 1.062 411 N CA 0.500 53.563 53.050 0.021 0.000 0.704 411 N CB -1.170 37.326 38.487 0.015 0.000 0.968 411 N HN 0.527 nan 8.380 nan 0.000 0.547 412 C N -0.551 118.779 119.300 0.049 0.000 3.336 412 C HA 0.152 4.609 4.460 -0.005 0.000 0.291 412 C C 0.618 175.610 174.990 0.004 0.000 1.363 412 C CA -0.291 58.790 59.018 0.105 0.000 1.737 412 C CB -0.396 27.466 27.740 0.204 0.000 2.274 412 C HN 0.471 nan 8.230 nan 0.000 0.663 413 D N 2.080 122.454 120.400 -0.042 0.000 2.470 413 D HA 0.124 4.761 4.640 -0.005 0.000 0.226 413 D C 1.284 177.457 176.300 -0.212 0.000 1.196 413 D CA -0.157 53.772 54.000 -0.119 0.000 0.979 413 D CB -0.068 40.713 40.800 -0.032 0.000 1.059 413 D HN 0.606 nan 8.370 nan 0.000 0.515 414 I N -0.876 119.413 120.570 -0.467 0.000 3.001 414 I HA -0.011 4.156 4.170 -0.005 0.000 0.268 414 I C 0.409 176.252 176.117 -0.456 0.000 1.267 414 I CA 0.625 61.614 61.300 -0.519 0.000 1.472 414 I CB -0.277 37.276 38.000 -0.746 0.000 1.089 414 I HN 0.023 nan 8.210 nan 0.000 0.468 415 F N 2.063 121.916 119.950 -0.162 0.000 2.639 415 F HA 0.202 4.725 4.527 -0.006 0.000 0.300 415 F C 2.229 177.989 175.800 -0.068 0.000 1.109 415 F CA -0.609 57.306 58.000 -0.141 0.000 1.335 415 F CB -0.623 38.250 39.000 -0.212 0.000 1.014 415 F HN 0.234 nan 8.300 nan 0.000 0.537 416 Q N -0.415 119.429 119.800 0.074 0.000 2.291 416 Q HA -0.135 4.202 4.340 -0.005 0.000 0.206 416 Q C 0.588 176.628 176.000 0.067 0.000 0.976 416 Q CA 1.498 57.336 55.803 0.057 0.000 0.875 416 Q CB -0.267 28.485 28.738 0.023 0.000 0.927 416 Q HN 0.197 nan 8.270 nan 0.000 0.450 417 N N -0.028 118.727 118.700 0.091 0.000 2.203 417 N HA 0.180 4.917 4.740 -0.005 0.000 0.207 417 N C -0.718 174.865 175.510 0.122 0.000 1.130 417 N CA -0.088 53.018 53.050 0.093 0.000 0.861 417 N CB 0.491 39.032 38.487 0.090 0.000 1.005 417 N HN 0.120 nan 8.380 nan 0.000 0.507 418 L N 1.223 122.529 121.223 0.138 0.000 2.439 418 L HA 0.130 4.467 4.340 -0.005 0.000 0.269 418 L C 1.442 178.353 176.870 0.067 0.000 1.179 418 L CA 0.067 54.982 54.840 0.125 0.000 0.828 418 L CB 0.437 42.533 42.059 0.061 0.000 1.106 418 L HN 0.115 nan 8.230 nan 0.000 0.467 419 T N -1.123 113.465 114.554 0.058 0.000 2.828 419 T HA 0.150 4.497 4.350 -0.005 0.000 0.290 419 T C 1.135 175.836 174.700 0.001 0.000 1.019 419 T CA -0.439 61.678 62.100 0.029 0.000 1.031 419 T CB 0.561 69.446 68.868 0.028 0.000 1.001 419 T HN 0.629 nan 8.240 nan 0.000 0.531 420 K N 0.628 121.024 120.400 -0.007 0.000 2.032 420 K HA -0.198 4.119 4.320 -0.005 0.000 0.209 420 K C 2.312 178.890 176.600 -0.038 0.000 1.048 420 K CA 1.756 58.029 56.287 -0.024 0.000 0.927 420 K CB -0.225 32.263 32.500 -0.020 0.000 0.712 420 K HN 0.732 nan 8.250 nan 0.000 0.441 421 K N 0.545 120.929 120.400 -0.026 0.000 2.057 421 K HA -0.200 4.117 4.320 -0.005 0.000 0.207 421 K C 2.147 178.724 176.600 -0.040 0.000 1.049 421 K CA 1.714 57.982 56.287 -0.031 0.000 0.931 421 K CB 0.023 32.513 32.500 -0.016 0.000 0.714 421 K HN 0.243 nan 8.250 nan 0.000 0.440 422 Q N -0.014 119.771 119.800 -0.025 0.000 2.061 422 Q HA -0.157 4.180 4.340 -0.005 0.000 0.204 422 Q C 2.256 178.176 176.000 -0.133 0.000 0.984 422 Q CA 1.586 57.364 55.803 -0.042 0.000 0.846 422 Q CB -0.054 28.695 28.738 0.018 0.000 0.902 422 Q HN 0.285 nan 8.270 nan 0.000 0.421 423 R N 0.460 120.877 120.500 -0.138 0.000 2.083 423 R HA -0.178 4.159 4.340 -0.005 0.000 0.237 423 R C 2.313 178.499 176.300 -0.189 0.000 1.137 423 R CA 1.589 57.566 56.100 -0.205 0.000 0.951 423 R CB -0.185 30.035 30.300 -0.134 0.000 0.851 423 R HN 0.393 nan 8.270 nan 0.000 0.434 424 Q N -0.323 119.398 119.800 -0.131 0.000 2.050 424 Q HA -0.155 4.182 4.340 -0.005 0.000 0.202 424 Q C 2.258 178.189 176.000 -0.115 0.000 0.980 424 Q CA 1.820 57.551 55.803 -0.120 0.000 0.840 424 Q CB -0.174 28.508 28.738 -0.093 0.000 0.898 424 Q HN 0.188 nan 8.270 nan 0.000 0.424 425 S N 0.461 116.101 115.700 -0.101 0.000 2.355 425 S HA -0.102 4.365 4.470 -0.005 0.000 0.222 425 S C 1.812 176.376 174.600 -0.061 0.000 1.031 425 S CA 0.572 58.728 58.200 -0.073 0.000 0.993 425 S CB -0.271 62.905 63.200 -0.040 0.000 0.859 425 S HN 0.378 nan 8.310 nan 0.000 0.453 426 L N 2.026 123.167 121.223 -0.138 0.000 2.012 426 L HA -0.101 4.236 4.340 -0.005 0.000 0.210 426 L C 2.526 179.343 176.870 -0.088 0.000 1.073 426 L CA 2.282 57.006 54.840 -0.193 0.000 0.748 426 L CB -1.271 40.506 42.059 -0.470 0.000 0.891 426 L HN 0.421 nan 8.230 nan 0.000 0.431 427 R N 0.234 120.663 120.500 -0.119 0.000 2.080 427 R HA -0.268 4.069 4.340 -0.005 0.000 0.236 427 R C 2.494 178.815 176.300 0.034 0.000 1.137 427 R CA 2.304 58.370 56.100 -0.057 0.000 0.943 427 R CB -0.281 29.860 30.300 -0.264 0.000 0.846 427 R HN 0.381 nan 8.270 nan 0.000 0.431 428 K N 0.075 120.472 120.400 -0.006 0.000 2.032 428 K HA -0.170 4.147 4.320 -0.005 0.000 0.209 428 K C 2.165 178.852 176.600 0.144 0.000 1.048 428 K CA 2.011 58.323 56.287 0.042 0.000 0.927 428 K CB -0.077 32.407 32.500 -0.026 0.000 0.712 428 K HN 0.226 nan 8.250 nan 0.000 0.441 429 M N 0.228 119.928 119.600 0.166 0.000 2.086 429 M HA -0.164 4.313 4.480 -0.005 0.000 0.261 429 M C 2.174 178.565 176.300 0.152 0.000 1.067 429 M CA 1.309 56.725 55.300 0.193 0.000 1.116 429 M CB -0.126 32.565 32.600 0.153 0.000 1.348 429 M HN 0.021 nan 8.290 nan 0.000 0.407 430 V N 0.869 120.896 119.914 0.187 0.000 2.295 430 V HA -0.280 3.837 4.120 -0.005 0.000 0.246 430 V C 2.215 178.447 176.094 0.231 0.000 1.049 430 V CA 1.828 64.272 62.300 0.240 0.000 1.024 430 V CB -0.577 31.489 31.823 0.405 0.000 0.648 430 V HN 0.416 nan 8.190 nan 0.000 0.447 431 I N 0.131 120.866 120.570 0.275 0.000 2.127 431 I HA -0.275 3.892 4.170 -0.005 0.000 0.241 431 I C 2.315 178.519 176.117 0.143 0.000 1.075 431 I CA 1.839 63.272 61.300 0.221 0.000 1.334 431 I CB -0.555 37.554 38.000 0.182 0.000 1.040 431 I HN 0.312 nan 8.210 nan 0.000 0.405 432 D N 0.799 121.279 120.400 0.134 0.000 2.149 432 D HA -0.144 4.493 4.640 -0.005 0.000 0.198 432 D C 2.218 178.556 176.300 0.064 0.000 0.990 432 D CA 1.375 55.436 54.000 0.102 0.000 0.839 432 D CB -0.165 40.713 40.800 0.130 0.000 0.948 432 D HN 0.357 nan 8.370 nan 0.000 0.460 433 I N 0.072 120.679 120.570 0.063 0.000 2.233 433 I HA -0.194 3.973 4.170 -0.005 0.000 0.243 433 I C 2.339 178.483 176.117 0.044 0.000 1.093 433 I CA 0.558 61.875 61.300 0.029 0.000 1.380 433 I CB -0.105 37.904 38.000 0.015 0.000 1.067 433 I HN -0.117 nan 8.210 nan 0.000 0.413 434 V N 1.063 121.025 119.914 0.079 0.000 2.427 434 V HA -0.231 3.886 4.120 -0.005 0.000 0.248 434 V C 2.360 178.516 176.094 0.103 0.000 1.051 434 V CA 1.448 63.812 62.300 0.107 0.000 1.048 434 V CB -0.526 31.370 31.823 0.122 0.000 0.666 434 V HN 0.368 nan 8.190 nan 0.000 0.456 435 L N 0.395 121.665 121.223 0.079 0.000 2.131 435 L HA -0.126 4.211 4.340 -0.005 0.000 0.210 435 L C 2.563 179.455 176.870 0.036 0.000 1.092 435 L CA 1.406 56.278 54.840 0.055 0.000 0.759 435 L CB -0.686 41.401 42.059 0.046 0.000 0.903 435 L HN 0.374 nan 8.230 nan 0.000 0.435 436 A N -0.245 122.586 122.820 0.019 0.000 2.209 436 A HA -0.118 4.199 4.320 -0.005 0.000 0.212 436 A C 2.235 179.788 177.584 -0.051 0.000 1.158 436 A CA 1.490 53.507 52.037 -0.035 0.000 0.742 436 A CB -0.717 18.250 19.000 -0.055 0.000 0.790 436 A HN 0.519 nan 8.150 nan 0.000 0.472 437 T N -2.584 112.000 114.554 0.050 0.000 3.088 437 T HA -0.007 4.340 4.350 -0.005 0.000 0.259 437 T C 0.561 175.363 174.700 0.170 0.000 1.122 437 T CA 0.369 62.555 62.100 0.143 0.000 1.095 437 T CB -0.391 68.603 68.868 0.209 0.000 0.930 437 T HN 0.306 nan 8.240 nan 0.000 0.508 438 D N 1.286 121.750 120.400 0.108 0.000 2.434 438 D HA 0.030 4.667 4.640 -0.005 0.000 0.252 438 D C 1.168 177.532 176.300 0.107 0.000 1.185 438 D CA -0.240 53.823 54.000 0.106 0.000 0.886 438 D CB 0.759 41.594 40.800 0.060 0.000 1.148 438 D HN -0.016 nan 8.370 nan 0.000 0.483 439 M N 2.588 122.281 119.600 0.155 0.000 2.358 439 M HA -0.153 4.324 4.480 -0.005 0.000 0.264 439 M C 2.055 178.446 176.300 0.152 0.000 1.064 439 M CA 0.768 56.179 55.300 0.185 0.000 1.093 439 M CB -1.166 31.543 32.600 0.180 0.000 1.401 439 M HN 0.532 nan 8.290 nan 0.000 0.440 440 S N -0.071 115.691 115.700 0.103 0.000 2.469 440 S HA -0.124 4.343 4.470 -0.005 0.000 0.238 440 S C 1.577 176.220 174.600 0.071 0.000 0.998 440 S CA 0.932 59.181 58.200 0.082 0.000 0.957 440 S CB -0.305 62.928 63.200 0.055 0.000 0.764 440 S HN 0.523 nan 8.310 nan 0.000 0.514 441 K N -0.439 119.993 120.400 0.054 0.000 2.358 441 K HA 0.182 4.499 4.320 -0.005 0.000 0.197 441 K C 1.496 178.085 176.600 -0.018 0.000 1.025 441 K CA 0.308 56.600 56.287 0.007 0.000 1.104 441 K CB -0.024 32.459 32.500 -0.027 0.000 0.855 441 K HN 0.577 nan 8.250 nan 0.000 0.531 442 H N 1.340 120.382 119.070 -0.046 0.000 2.293 442 H HA -0.061 4.492 4.556 -0.005 0.000 0.300 442 H C 1.926 177.265 175.328 0.019 0.000 1.082 442 H CA 1.835 57.862 56.048 -0.035 0.000 1.308 442 H CB 0.216 30.064 29.762 0.143 0.000 1.375 442 H HN -0.052 nan 8.280 nan 0.000 0.495 443 M N 0.575 120.156 119.600 -0.032 0.000 2.117 443 M HA -0.171 4.306 4.480 -0.005 0.000 0.262 443 M C 1.826 178.062 176.300 -0.106 0.000 1.065 443 M CA 1.237 56.492 55.300 -0.076 0.000 1.114 443 M CB -0.835 31.808 32.600 0.073 0.000 1.361 443 M HN 0.465 nan 8.290 nan 0.000 0.408 444 N N 0.327 118.988 118.700 -0.065 0.000 2.188 444 N HA -0.050 4.687 4.740 -0.005 0.000 0.184 444 N C 1.962 177.421 175.510 -0.085 0.000 1.018 444 N CA 0.883 53.899 53.050 -0.056 0.000 0.858 444 N CB -0.175 38.296 38.487 -0.028 0.000 0.989 444 N HN 0.356 nan 8.380 nan 0.000 0.426 445 L N 0.641 121.787 121.223 -0.129 0.000 2.012 445 L HA -0.182 4.155 4.340 -0.005 0.000 0.210 445 L C 2.326 179.122 176.870 -0.123 0.000 1.073 445 L CA 1.027 55.785 54.840 -0.136 0.000 0.748 445 L CB -0.298 41.634 42.059 -0.212 0.000 0.891 445 L HN 0.148 nan 8.230 nan 0.000 0.431 446 L N -0.222 120.882 121.223 -0.199 0.000 2.056 446 L HA -0.108 4.229 4.340 -0.005 0.000 0.207 446 L C 2.610 179.431 176.870 -0.081 0.000 1.078 446 L CA 1.902 56.650 54.840 -0.153 0.000 0.749 446 L CB -0.750 41.152 42.059 -0.262 0.000 0.901 446 L HN 0.165 nan 8.230 nan 0.000 0.433 447 A N -0.270 122.505 122.820 -0.076 0.000 1.869 447 A HA -0.285 4.032 4.320 -0.005 0.000 0.218 447 A C 1.962 179.528 177.584 -0.030 0.000 1.203 447 A CA 2.293 54.306 52.037 -0.038 0.000 0.638 447 A CB -1.078 17.905 19.000 -0.029 0.000 0.831 447 A HN 0.554 nan 8.150 nan 0.000 0.450 448 D N -0.799 119.581 120.400 -0.033 0.000 2.224 448 D HA -0.052 4.585 4.640 -0.005 0.000 0.205 448 D C 1.733 178.022 176.300 -0.018 0.000 0.965 448 D CA 0.883 54.870 54.000 -0.023 0.000 0.852 448 D CB -0.334 40.453 40.800 -0.021 0.000 0.947 448 D HN 0.363 nan 8.370 nan 0.000 0.494 449 L N 1.120 122.332 121.223 -0.018 0.000 2.056 449 L HA -0.100 4.237 4.340 -0.005 0.000 0.207 449 L C 1.850 178.711 176.870 -0.014 0.000 1.078 449 L CA 1.716 56.554 54.840 -0.004 0.000 0.749 449 L CB -0.246 41.824 42.059 0.019 0.000 0.901 449 L HN -0.192 nan 8.230 nan 0.000 0.433 450 K N -1.110 119.280 120.400 -0.016 0.000 2.032 450 K HA -0.173 4.144 4.320 -0.005 0.000 0.209 450 K C 1.921 178.508 176.600 -0.022 0.000 1.048 450 K CA 2.033 58.310 56.287 -0.018 0.000 0.927 450 K CB -0.545 31.948 32.500 -0.012 0.000 0.712 450 K HN 0.387 nan 8.250 nan 0.000 0.441 451 T N 1.718 116.260 114.554 -0.019 0.000 2.699 451 T HA -0.213 4.134 4.350 -0.005 0.000 0.268 451 T C 1.725 176.411 174.700 -0.024 0.000 1.036 451 T CA 1.676 63.764 62.100 -0.019 0.000 1.147 451 T CB -0.148 68.711 68.868 -0.015 0.000 0.862 451 T HN 0.298 nan 8.240 nan 0.000 0.446 452 M N 0.750 120.335 119.600 -0.026 0.000 2.159 452 M HA -0.079 4.398 4.480 -0.005 0.000 0.263 452 M C 2.044 178.315 176.300 -0.048 0.000 1.063 452 M CA 1.368 56.648 55.300 -0.034 0.000 1.110 452 M CB -0.181 32.401 32.600 -0.030 0.000 1.374 452 M HN 0.073 nan 8.290 nan 0.000 0.411 453 V N 0.799 120.682 119.914 -0.052 0.000 2.515 453 V HA -0.227 3.890 4.120 -0.005 0.000 0.250 453 V C 1.947 178.008 176.094 -0.055 0.000 1.058 453 V CA 1.932 64.192 62.300 -0.065 0.000 1.064 453 V CB -0.756 31.028 31.823 -0.065 0.000 0.675 453 V HN 0.539 nan 8.190 nan 0.000 0.461 454 E N 0.107 120.282 120.200 -0.042 0.000 2.047 454 E HA -0.154 4.193 4.350 -0.005 0.000 0.191 454 E C 1.890 178.468 176.600 -0.037 0.000 0.987 454 E CA 1.732 58.110 56.400 -0.037 0.000 0.799 454 E CB -0.233 29.451 29.700 -0.027 0.000 0.752 454 E HN 0.516 nan 8.360 nan 0.000 0.449 455 T N 1.319 115.852 114.554 -0.035 0.000 3.252 455 T HA 0.004 4.351 4.350 -0.005 0.000 0.250 455 T C 0.456 175.131 174.700 -0.041 0.000 1.123 455 T CA -0.046 62.034 62.100 -0.033 0.000 1.006 455 T CB -0.131 68.721 68.868 -0.027 0.000 0.992 455 T HN 0.024 nan 8.240 nan 0.000 0.547 456 K N 2.772 123.142 120.400 -0.050 0.000 2.405 456 K HA -0.003 4.314 4.320 -0.005 0.000 0.276 456 K C -0.245 176.320 176.600 -0.057 0.000 1.099 456 K CA 0.518 56.768 56.287 -0.062 0.000 1.120 456 K CB 0.216 32.672 32.500 -0.074 0.000 0.877 456 K HN 0.201 nan 8.250 nan 0.000 0.472 457 K N 2.846 123.211 120.400 -0.058 0.000 2.123 457 K HA 0.415 4.732 4.320 -0.005 0.000 0.259 457 K C -1.298 175.264 176.600 -0.064 0.000 0.960 457 K CA -0.863 55.392 56.287 -0.054 0.000 0.872 457 K CB 2.146 34.618 32.500 -0.047 0.000 1.079 457 K HN 0.345 nan 8.250 nan 0.000 0.440 458 V N 2.229 122.109 119.914 -0.057 0.000 2.655 458 V HA 0.178 4.295 4.120 -0.005 0.000 0.301 458 V C -0.377 175.686 176.094 -0.052 0.000 1.082 458 V CA -0.481 61.783 62.300 -0.061 0.000 0.899 458 V CB 1.911 33.699 31.823 -0.058 0.000 1.014 458 V HN 0.910 nan 8.190 nan 0.000 0.429 459 T N 4.040 118.560 114.554 -0.057 0.000 2.855 459 T HA 0.089 4.436 4.350 -0.005 0.000 0.314 459 T C 1.472 176.147 174.700 -0.040 0.000 1.077 459 T CA 0.931 63.002 62.100 -0.048 0.000 1.095 459 T CB 1.103 69.940 68.868 -0.052 0.000 0.987 459 T HN 0.951 nan 8.240 nan 0.000 0.546 460 S N 1.894 117.574 115.700 -0.034 0.000 2.419 460 S HA -0.105 4.362 4.470 -0.005 0.000 0.235 460 S C 2.224 176.807 174.600 -0.029 0.000 1.019 460 S CA 1.351 59.534 58.200 -0.029 0.000 0.982 460 S CB -0.485 62.700 63.200 -0.024 0.000 0.789 460 S HN 0.796 nan 8.310 nan 0.000 0.490 461 S N 0.023 115.703 115.700 -0.033 0.000 2.537 461 S HA 0.079 4.546 4.470 -0.005 0.000 0.240 461 S C 1.478 176.056 174.600 -0.037 0.000 0.981 461 S CA 1.122 59.303 58.200 -0.033 0.000 0.948 461 S CB -0.551 62.628 63.200 -0.035 0.000 0.759 461 S HN 0.817 nan 8.310 nan 0.000 0.531 462 G N -0.462 108.314 108.800 -0.040 0.000 2.176 462 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.253 462 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.253 462 G C 0.057 174.924 174.900 -0.055 0.000 0.979 462 G CA 0.198 45.273 45.100 -0.042 0.000 0.641 462 G HN 0.577 nan 8.290 nan 0.000 0.530 463 V N 1.257 121.133 119.914 -0.063 0.000 2.532 463 V HA 0.670 4.787 4.120 -0.005 0.000 0.295 463 V C 0.961 176.997 176.094 -0.097 0.000 1.041 463 V CA -0.992 61.260 62.300 -0.080 0.000 0.926 463 V CB 1.709 33.486 31.823 -0.077 0.000 0.992 463 V HN 0.375 nan 8.190 nan 0.000 0.457 464 L N 4.014 125.164 121.223 -0.122 0.000 2.543 464 L HA 0.117 4.454 4.340 -0.005 0.000 0.285 464 L C -0.310 176.477 176.870 -0.139 0.000 1.236 464 L CA 0.549 55.308 54.840 -0.136 0.000 0.871 464 L CB 0.452 42.410 42.059 -0.168 0.000 1.121 464 L HN 0.603 nan 8.230 nan 0.000 0.501 465 L N 6.232 127.385 121.223 -0.115 0.000 2.298 465 L HA 0.519 4.856 4.340 -0.005 0.000 0.284 465 L C -1.307 175.503 176.870 -0.099 0.000 1.013 465 L CA -0.050 54.729 54.840 -0.102 0.000 0.824 465 L CB 0.812 42.827 42.059 -0.073 0.000 1.221 465 L HN 0.452 nan 8.230 nan 0.000 0.418 466 L N 5.562 126.716 121.223 -0.113 0.000 2.401 466 L HA 0.403 4.740 4.340 -0.005 0.000 0.263 466 L C 0.150 176.986 176.870 -0.057 0.000 1.004 466 L CA -0.536 54.249 54.840 -0.091 0.000 0.881 466 L CB 1.324 43.303 42.059 -0.134 0.000 1.219 466 L HN 0.511 nan 8.230 nan 0.000 0.441 467 D N 1.034 121.415 120.400 -0.031 0.000 2.077 467 D HA -0.080 4.557 4.640 -0.005 0.000 0.196 467 D C 0.763 177.072 176.300 0.015 0.000 0.986 467 D CA 1.520 55.513 54.000 -0.011 0.000 0.829 467 D CB 0.208 41.004 40.800 -0.007 0.000 0.983 467 D HN 0.568 nan 8.370 nan 0.000 0.453 468 N N -1.036 117.682 118.700 0.030 0.000 2.525 468 N HA -0.006 4.731 4.740 -0.005 0.000 0.288 468 N C 0.552 176.125 175.510 0.105 0.000 1.242 468 N CA -0.675 52.418 53.050 0.072 0.000 0.905 468 N CB 0.443 38.972 38.487 0.070 0.000 1.258 468 N HN -0.016 nan 8.380 nan 0.000 0.551 469 Y N 0.392 120.711 120.300 0.032 0.000 2.165 469 Y HA -0.210 4.337 4.550 -0.005 0.000 0.286 469 Y C 2.640 178.570 175.900 0.050 0.000 1.155 469 Y CA 2.537 60.665 58.100 0.046 0.000 1.164 469 Y CB -0.418 38.063 38.460 0.034 0.000 0.978 469 Y HN 0.651 nan 8.280 nan 0.000 0.513 470 S N -0.257 115.493 115.700 0.083 0.000 2.370 470 S HA -0.203 4.264 4.470 -0.005 0.000 0.226 470 S C 1.731 176.296 174.600 -0.059 0.000 1.033 470 S CA 1.908 60.112 58.200 0.007 0.000 1.011 470 S CB -0.502 62.741 63.200 0.071 0.000 0.852 470 S HN 0.613 nan 8.310 nan 0.000 0.457 471 D N 0.681 121.065 120.400 -0.027 0.000 2.149 471 D HA 0.010 4.647 4.640 -0.005 0.000 0.201 471 D C 2.331 178.624 176.300 -0.012 0.000 0.972 471 D CA 0.848 54.836 54.000 -0.019 0.000 0.835 471 D CB -0.265 40.527 40.800 -0.012 0.000 0.966 471 D HN 0.439 nan 8.370 nan 0.000 0.476 472 R N 0.028 120.513 120.500 -0.024 0.000 2.066 472 R HA -0.056 4.281 4.340 -0.005 0.000 0.232 472 R C 2.235 178.538 176.300 0.006 0.000 1.131 472 R CA 0.608 56.758 56.100 0.084 0.000 0.955 472 R CB -0.294 30.064 30.300 0.096 0.000 0.851 472 R HN 0.107 nan 8.270 nan 0.000 0.432 473 I N 1.268 121.660 120.570 -0.297 0.000 2.315 473 I HA -0.227 3.940 4.170 -0.005 0.000 0.248 473 I C 2.399 178.429 176.117 -0.144 0.000 1.117 473 I CA 1.415 62.511 61.300 -0.340 0.000 1.404 473 I CB -0.307 37.285 38.000 -0.680 0.000 1.071 473 I HN 0.169 nan 8.210 nan 0.000 0.419 474 Q N -0.284 119.457 119.800 -0.097 0.000 2.061 474 Q HA -0.199 4.138 4.340 -0.005 0.000 0.204 474 Q C 2.216 178.236 176.000 0.034 0.000 0.984 474 Q CA 2.437 58.223 55.803 -0.028 0.000 0.846 474 Q CB -0.052 28.676 28.738 -0.017 0.000 0.902 474 Q HN 0.413 nan 8.270 nan 0.000 0.421 475 V N 0.868 120.837 119.914 0.093 0.000 2.358 475 V HA -0.268 3.849 4.120 -0.005 0.000 0.246 475 V C 2.304 178.505 176.094 0.178 0.000 1.047 475 V CA 1.491 63.922 62.300 0.218 0.000 1.035 475 V CB -0.462 31.554 31.823 0.321 0.000 0.658 475 V HN 0.396 nan 8.190 nan 0.000 0.452 476 L N -0.675 120.560 121.223 0.019 0.000 2.046 476 L HA -0.246 4.091 4.340 -0.005 0.000 0.208 476 L C 2.663 179.478 176.870 -0.092 0.000 1.077 476 L CA 1.633 56.389 54.840 -0.139 0.000 0.747 476 L CB -0.614 41.283 42.059 -0.269 0.000 0.896 476 L HN 0.373 nan 8.230 nan 0.000 0.432 477 Q N -0.201 119.565 119.800 -0.058 0.000 2.020 477 Q HA -0.194 4.143 4.340 -0.005 0.000 0.202 477 Q C 2.097 178.075 176.000 -0.036 0.000 0.982 477 Q CA 1.539 57.314 55.803 -0.047 0.000 0.838 477 Q CB -0.132 28.580 28.738 -0.043 0.000 0.899 477 Q HN 0.508 nan 8.270 nan 0.000 0.423 478 N N 0.330 119.026 118.700 -0.007 0.000 2.223 478 N HA -0.151 4.586 4.740 -0.005 0.000 0.185 478 N C 1.748 177.117 175.510 -0.234 0.000 1.016 478 N CA 0.985 54.030 53.050 -0.009 0.000 0.863 478 N CB -0.131 38.419 38.487 0.106 0.000 0.983 478 N HN 0.292 nan 8.380 nan 0.000 0.429 479 M N 0.806 120.238 119.600 -0.281 0.000 2.086 479 M HA -0.131 4.346 4.480 -0.005 0.000 0.261 479 M C 1.775 177.822 176.300 -0.423 0.000 1.067 479 M CA 1.423 56.360 55.300 -0.605 0.000 1.116 479 M CB 0.080 32.514 32.600 -0.275 0.000 1.348 479 M HN -0.139 nan 8.290 nan 0.000 0.407 480 V N -0.410 119.364 119.914 -0.233 0.000 2.548 480 V HA -0.244 3.873 4.120 -0.005 0.000 0.249 480 V C 2.291 178.286 176.094 -0.165 0.000 1.055 480 V CA 2.067 64.253 62.300 -0.190 0.000 1.065 480 V CB -1.206 30.529 31.823 -0.147 0.000 0.681 480 V HN 0.589 nan 8.190 nan 0.000 0.462 481 H N -0.291 118.646 119.070 -0.222 0.000 2.353 481 H HA -0.172 4.381 4.556 -0.005 0.000 0.300 481 H C 2.267 177.471 175.328 -0.206 0.000 1.090 481 H CA 2.170 58.123 56.048 -0.158 0.000 1.327 481 H CB -0.592 29.109 29.762 -0.101 0.000 1.383 481 H HN 0.391 nan 8.280 nan 0.000 0.508 482 C N 0.404 119.413 119.300 -0.484 0.000 2.413 482 C HA -0.081 4.376 4.460 -0.005 0.000 0.276 482 C C 3.120 177.995 174.990 -0.193 0.000 1.236 482 C CA 1.134 59.718 59.018 -0.723 0.000 1.735 482 C CB -1.396 25.457 27.740 -1.479 0.000 2.031 482 C HN 0.782 nan 8.230 nan 0.000 0.474 483 A N 0.163 122.885 122.820 -0.162 0.000 1.902 483 A HA -0.247 4.070 4.320 -0.005 0.000 0.217 483 A C 1.865 179.400 177.584 -0.081 0.000 1.181 483 A CA 2.355 54.377 52.037 -0.026 0.000 0.623 483 A CB -0.699 18.240 19.000 -0.101 0.000 0.818 483 A HN 0.573 nan 8.150 nan 0.000 0.443 484 D N -0.383 119.941 120.400 -0.128 0.000 2.178 484 D HA -0.051 4.586 4.640 -0.005 0.000 0.202 484 D C 1.099 177.430 176.300 0.053 0.000 0.974 484 D CA 0.826 54.809 54.000 -0.030 0.000 0.841 484 D CB -0.101 40.689 40.800 -0.017 0.000 0.953 484 D HN 0.390 nan 8.370 nan 0.000 0.478 485 L N 0.483 121.696 121.223 -0.016 0.000 2.978 485 L HA 0.211 4.548 4.340 -0.005 0.000 0.239 485 L C 1.207 178.205 176.870 0.213 0.000 1.293 485 L CA -0.018 54.855 54.840 0.056 0.000 1.085 485 L CB 0.182 42.167 42.059 -0.124 0.000 1.432 485 L HN 0.016 nan 8.230 nan 0.000 0.512 486 S N -3.278 112.514 115.700 0.153 0.000 2.535 486 S HA 0.002 4.469 4.470 -0.005 0.000 0.214 486 S C 1.200 175.726 174.600 -0.124 0.000 0.980 486 S CA -0.203 58.083 58.200 0.144 0.000 0.907 486 S CB -0.166 63.153 63.200 0.199 0.000 0.790 486 S HN 0.495 nan 8.310 nan 0.000 0.510 487 N N 3.117 121.726 118.700 -0.151 0.000 2.061 487 N HA -0.071 4.666 4.740 -0.005 0.000 0.193 487 N C -1.313 173.985 175.510 -0.353 0.000 1.030 487 N CA 1.589 54.548 53.050 -0.151 0.000 0.856 487 N CB -0.953 37.548 38.487 0.024 0.000 1.023 487 N HN 0.422 nan 8.380 nan 0.000 0.424 488 P HA -0.073 nan 4.420 nan 0.000 0.230 488 P C 1.031 177.923 177.300 -0.680 0.000 1.158 488 P CA 1.181 63.468 63.100 -1.353 0.000 0.769 488 P CB -0.064 31.181 31.700 -0.759 0.000 0.807 489 T N -5.047 109.249 114.554 -0.431 0.000 3.107 489 T HA 0.123 4.470 4.350 -0.005 0.000 0.249 489 T C 0.859 175.548 174.700 -0.017 0.000 1.096 489 T CA 0.030 61.956 62.100 -0.290 0.000 1.012 489 T CB -0.293 68.252 68.868 -0.538 0.000 0.977 489 T HN -0.142 nan 8.240 nan 0.000 0.527 490 K N 2.194 122.551 120.400 -0.072 0.000 2.098 490 K HA 0.439 4.756 4.320 -0.005 0.000 0.257 490 K C -2.753 173.888 176.600 0.068 0.000 0.999 490 K CA -2.800 53.481 56.287 -0.009 0.000 0.924 490 K CB 0.399 32.876 32.500 -0.038 0.000 1.028 490 K HN 0.042 nan 8.250 nan 0.000 0.466 491 P HA -0.127 nan 4.420 nan 0.000 0.264 491 P C 0.891 178.237 177.300 0.077 0.000 1.173 491 P CA 0.029 63.172 63.100 0.072 0.000 0.761 491 P CB 0.365 32.112 31.700 0.077 0.000 0.794 492 L N 3.552 124.776 121.223 0.002 0.000 2.127 492 L HA -0.220 4.117 4.340 -0.005 0.000 0.211 492 L C 2.196 178.989 176.870 -0.129 0.000 1.089 492 L CA 1.848 56.636 54.840 -0.088 0.000 0.757 492 L CB -1.237 40.598 42.059 -0.374 0.000 0.899 492 L HN 0.442 nan 8.230 nan 0.000 0.434 493 Q N -0.645 119.089 119.800 -0.110 0.000 2.167 493 Q HA -0.189 4.148 4.340 -0.005 0.000 0.202 493 Q C 2.111 178.063 176.000 -0.080 0.000 0.970 493 Q CA 1.927 57.653 55.803 -0.129 0.000 0.855 493 Q CB -0.790 27.880 28.738 -0.114 0.000 0.911 493 Q HN 0.576 nan 8.270 nan 0.000 0.438 494 L N -0.268 120.982 121.223 0.045 0.000 2.023 494 L HA -0.127 4.210 4.340 -0.005 0.000 0.205 494 L C 2.678 179.697 176.870 0.249 0.000 1.073 494 L CA 1.320 56.249 54.840 0.149 0.000 0.745 494 L CB -0.845 41.371 42.059 0.262 0.000 0.900 494 L HN 0.104 nan 8.230 nan 0.000 0.435 495 Y N 1.470 121.884 120.300 0.190 0.000 2.069 495 Y HA -0.296 4.251 4.550 -0.005 0.000 0.278 495 Y C 2.787 178.813 175.900 0.209 0.000 1.175 495 Y CA 1.538 59.806 58.100 0.281 0.000 1.134 495 Y CB -0.485 38.089 38.460 0.191 0.000 0.965 495 Y HN 0.047 nan 8.280 nan 0.000 0.498 496 R N 0.006 120.495 120.500 -0.018 0.000 2.105 496 R HA -0.214 4.123 4.340 -0.005 0.000 0.239 496 R C 2.234 178.465 176.300 -0.115 0.000 1.135 496 R CA 1.845 57.864 56.100 -0.135 0.000 0.967 496 R CB -0.461 29.695 30.300 -0.239 0.000 0.861 496 R HN 0.591 nan 8.270 nan 0.000 0.442 497 Q N -0.918 118.745 119.800 -0.229 0.000 2.124 497 Q HA -0.182 4.155 4.340 -0.005 0.000 0.202 497 Q C 1.927 177.745 176.000 -0.304 0.000 0.977 497 Q CA 1.551 57.070 55.803 -0.474 0.000 0.850 497 Q CB -0.133 27.978 28.738 -1.044 0.000 0.901 497 Q HN 0.474 nan 8.270 nan 0.000 0.429 498 W N 0.258 121.622 121.300 0.105 0.000 2.388 498 W HA -0.131 4.526 4.660 -0.005 0.000 0.294 498 W C 2.410 178.999 176.519 0.117 0.000 1.212 498 W CA 1.005 58.490 57.345 0.234 0.000 1.271 498 W CB -0.209 29.470 29.460 0.366 0.000 1.126 498 W HN 0.075 nan 8.180 nan 0.000 0.535 499 T N 0.064 114.757 114.554 0.232 0.000 2.708 499 T HA -0.210 4.137 4.350 -0.005 0.000 0.266 499 T C 1.068 175.727 174.700 -0.068 0.000 1.037 499 T CA 1.763 63.862 62.100 -0.002 0.000 1.146 499 T CB -0.590 68.233 68.868 -0.075 0.000 0.865 499 T HN 0.012 nan 8.240 nan 0.000 0.435 500 D N 0.890 121.260 120.400 -0.049 0.000 2.133 500 D HA -0.080 4.557 4.640 -0.005 0.000 0.195 500 D C 2.392 178.644 176.300 -0.080 0.000 0.997 500 D CA 1.125 55.078 54.000 -0.078 0.000 0.840 500 D CB -0.208 40.529 40.800 -0.106 0.000 0.947 500 D HN 0.337 nan 8.370 nan 0.000 0.452 501 R N -0.360 120.132 120.500 -0.014 0.000 2.062 501 R HA -0.014 4.323 4.340 -0.005 0.000 0.229 501 R C 2.350 178.669 176.300 0.032 0.000 1.128 501 R CA 0.388 56.525 56.100 0.061 0.000 0.960 501 R CB -0.323 30.093 30.300 0.193 0.000 0.855 501 R HN 0.122 nan 8.270 nan 0.000 0.432 502 I N 0.711 121.243 120.570 -0.064 0.000 2.286 502 I HA -0.258 3.909 4.170 -0.005 0.000 0.248 502 I C 1.868 177.616 176.117 -0.614 0.000 1.115 502 I CA 1.526 62.510 61.300 -0.526 0.000 1.392 502 I CB 0.018 37.436 38.000 -0.969 0.000 1.065 502 I HN 0.119 nan 8.210 nan 0.000 0.418 503 M N -0.416 118.862 119.600 -0.536 0.000 2.132 503 M HA -0.185 4.292 4.480 -0.005 0.000 0.263 503 M C 2.226 178.152 176.300 -0.624 0.000 1.065 503 M CA 1.469 56.323 55.300 -0.743 0.000 1.122 503 M CB -1.559 30.622 32.600 -0.698 0.000 1.365 503 M HN 0.371 nan 8.290 nan 0.000 0.411 504 E N 0.430 120.479 120.200 -0.251 0.000 2.085 504 E HA -0.251 4.096 4.350 -0.005 0.000 0.194 504 E C 1.983 178.596 176.600 0.023 0.000 0.994 504 E CA 1.599 57.976 56.400 -0.038 0.000 0.801 504 E CB 0.022 29.725 29.700 0.006 0.000 0.743 504 E HN 0.592 nan 8.360 nan 0.000 0.453 505 E N -0.840 119.374 120.200 0.023 0.000 2.047 505 E HA -0.166 4.181 4.350 -0.005 0.000 0.191 505 E C 1.864 178.589 176.600 0.207 0.000 0.987 505 E CA 0.915 57.392 56.400 0.128 0.000 0.799 505 E CB -0.088 29.718 29.700 0.177 0.000 0.752 505 E HN 0.235 nan 8.360 nan 0.000 0.449 506 F N 0.136 119.993 119.950 -0.154 0.000 2.102 506 F HA -0.158 4.366 4.527 -0.005 0.000 0.298 506 F C 2.074 177.878 175.800 0.007 0.000 1.105 506 F CA 0.874 58.792 58.000 -0.136 0.000 1.239 506 F CB -0.771 38.074 39.000 -0.259 0.000 0.991 506 F HN 0.114 nan 8.300 nan 0.000 0.474 507 F N 0.329 120.362 119.950 0.139 0.000 2.171 507 F HA -0.137 4.386 4.527 -0.005 0.000 0.300 507 F C 2.420 178.222 175.800 0.004 0.000 1.090 507 F CA 0.899 58.920 58.000 0.035 0.000 1.293 507 F CB -1.357 37.644 39.000 0.000 0.000 1.013 507 F HN -0.066 nan 8.300 nan 0.000 0.486 508 R N -0.098 120.519 120.500 0.195 0.000 2.081 508 R HA -0.194 4.143 4.340 -0.005 0.000 0.235 508 R C 2.211 178.523 176.300 0.020 0.000 1.131 508 R CA 1.454 57.609 56.100 0.091 0.000 0.960 508 R CB -0.573 29.768 30.300 0.069 0.000 0.856 508 R HN 0.356 nan 8.270 nan 0.000 0.436 509 Q N 0.018 119.806 119.800 -0.021 0.000 2.084 509 Q HA -0.136 4.201 4.340 -0.005 0.000 0.202 509 Q C 2.016 177.987 176.000 -0.048 0.000 0.978 509 Q CA 1.855 57.565 55.803 -0.154 0.000 0.844 509 Q CB -0.237 28.363 28.738 -0.230 0.000 0.898 509 Q HN 0.430 nan 8.270 nan 0.000 0.426 510 G N 0.462 109.282 108.800 0.032 0.000 2.422 510 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.218 510 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.218 510 G C 0.917 175.855 174.900 0.062 0.000 1.146 510 G CA 1.011 46.151 45.100 0.066 0.000 0.769 510 G HN 0.389 nan 8.290 nan 0.000 0.547 511 D N 0.275 120.707 120.400 0.052 0.000 2.144 511 D HA -0.042 4.595 4.640 -0.005 0.000 0.199 511 D C 2.657 178.996 176.300 0.065 0.000 0.984 511 D CA 0.519 54.547 54.000 0.046 0.000 0.834 511 D CB -0.154 40.667 40.800 0.036 0.000 0.955 511 D HN 0.236 nan 8.370 nan 0.000 0.465 512 R N 0.597 121.136 120.500 0.065 0.000 2.066 512 R HA -0.050 4.287 4.340 -0.005 0.000 0.232 512 R C 2.198 178.622 176.300 0.207 0.000 1.131 512 R CA 0.793 56.963 56.100 0.116 0.000 0.955 512 R CB -0.220 30.113 30.300 0.055 0.000 0.851 512 R HN 0.341 nan 8.270 nan 0.000 0.432 513 E N 0.361 120.698 120.200 0.229 0.000 2.058 513 E HA -0.228 4.119 4.350 -0.005 0.000 0.194 513 E C 2.148 178.819 176.600 0.119 0.000 0.997 513 E CA 1.170 57.698 56.400 0.214 0.000 0.801 513 E CB -0.145 29.666 29.700 0.186 0.000 0.746 513 E HN 0.203 nan 8.360 nan 0.000 0.450 514 R N 1.181 121.738 120.500 0.095 0.000 2.083 514 R HA -0.209 4.128 4.340 -0.005 0.000 0.237 514 R C 2.332 178.671 176.300 0.066 0.000 1.137 514 R CA 2.005 58.149 56.100 0.073 0.000 0.951 514 R CB -0.196 30.149 30.300 0.074 0.000 0.851 514 R HN 0.305 nan 8.270 nan 0.000 0.434 515 E N -0.150 120.093 120.200 0.071 0.000 2.268 515 E HA -0.200 4.147 4.350 -0.005 0.000 0.195 515 E C 1.593 178.226 176.600 0.054 0.000 0.995 515 E CA 0.922 57.358 56.400 0.060 0.000 0.836 515 E CB -0.085 29.652 29.700 0.061 0.000 0.763 515 E HN 0.344 nan 8.360 nan 0.000 0.491 516 R N -0.113 120.426 120.500 0.066 0.000 2.300 516 R HA 0.125 4.462 4.340 -0.005 0.000 0.199 516 R C 1.041 177.355 176.300 0.023 0.000 0.920 516 R CA 0.490 56.617 56.100 0.044 0.000 1.046 516 R CB 0.480 30.810 30.300 0.050 0.000 0.984 516 R HN 0.378 nan 8.270 nan 0.000 0.493 517 G N 1.098 109.916 108.800 0.030 0.000 2.136 517 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.242 517 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.242 517 G C 0.113 175.021 174.900 0.013 0.000 0.989 517 G CA 0.080 45.192 45.100 0.019 0.000 0.682 517 G HN 0.151 nan 8.290 nan 0.000 0.522 518 M N 0.123 119.735 119.600 0.021 0.000 2.291 518 M HA 0.382 4.859 4.480 -0.005 0.000 0.324 518 M C 0.732 177.049 176.300 0.028 0.000 1.148 518 M CA -0.491 54.817 55.300 0.013 0.000 1.104 518 M CB 0.864 33.471 32.600 0.011 0.000 1.483 518 M HN 0.255 nan 8.290 nan 0.000 0.467 519 E N 1.741 121.953 120.200 0.020 0.000 2.415 519 E HA 0.101 4.448 4.350 -0.005 0.000 0.263 519 E C -1.114 175.511 176.600 0.042 0.000 0.995 519 E CA -0.164 56.252 56.400 0.026 0.000 0.915 519 E CB 0.510 30.220 29.700 0.016 0.000 0.951 519 E HN 0.435 nan 8.360 nan 0.000 0.449 520 I N 3.884 124.481 120.570 0.045 0.000 2.533 520 I HA -0.025 4.142 4.170 -0.005 0.000 0.284 520 I C 0.687 176.825 176.117 0.036 0.000 1.109 520 I CA -0.063 61.268 61.300 0.052 0.000 1.412 520 I CB 1.051 39.084 38.000 0.056 0.000 1.396 520 I HN 0.453 nan 8.210 nan 0.000 0.543 521 S N 7.493 123.205 115.700 0.021 0.000 2.576 521 S HA 0.121 4.588 4.470 -0.005 0.000 0.272 521 S C -2.144 172.449 174.600 -0.012 0.000 1.352 521 S CA -0.788 57.403 58.200 -0.016 0.000 1.021 521 S CB 0.078 63.233 63.200 -0.075 0.000 0.887 521 S HN 0.416 nan 8.310 nan 0.000 0.542 522 P HA 0.108 nan 4.420 nan 0.000 0.261 522 P C 0.244 177.571 177.300 0.045 0.000 1.183 522 P CA 0.583 63.694 63.100 0.018 0.000 0.761 522 P CB 0.065 31.773 31.700 0.013 0.000 0.785 523 M N 0.419 120.085 119.600 0.110 0.000 2.939 523 M HA -0.242 4.235 4.480 -0.005 0.000 0.194 523 M C 0.162 176.638 176.300 0.293 0.000 0.617 523 M CA 0.698 56.120 55.300 0.203 0.000 0.734 523 M CB -2.058 30.689 32.600 0.245 0.000 2.637 523 M HN 0.355 nan 8.290 nan 0.000 0.316 524 C N -0.168 119.255 119.300 0.206 0.000 3.038 524 C HA 0.214 4.671 4.460 -0.005 0.000 0.279 524 C C 0.840 176.005 174.990 0.293 0.000 1.276 524 C CA -0.273 58.894 59.018 0.248 0.000 1.697 524 C CB -0.341 27.420 27.740 0.036 0.000 2.032 524 C HN 0.443 nan 8.230 nan 0.000 0.636 525 D N 1.694 122.215 120.400 0.201 0.000 2.428 525 D HA 0.091 4.728 4.640 -0.005 0.000 0.221 525 D C 1.275 177.468 176.300 -0.178 0.000 1.123 525 D CA -0.015 54.004 54.000 0.032 0.000 0.869 525 D CB 0.713 41.543 40.800 0.049 0.000 1.032 525 D HN 0.489 nan 8.370 nan 0.000 0.506 526 K N 3.043 123.060 120.400 -0.639 0.000 2.362 526 K HA -0.130 4.187 4.320 -0.005 0.000 0.200 526 K C 0.556 176.746 176.600 -0.684 0.000 1.046 526 K CA 0.946 56.472 56.287 -1.269 0.000 0.952 526 K CB 0.013 31.658 32.500 -1.425 0.000 0.753 526 K HN 0.399 nan 8.250 nan 0.000 0.466 527 H N 0.526 119.457 119.070 -0.233 0.000 2.553 527 H HA 0.188 4.741 4.556 -0.005 0.000 0.265 527 H C 0.144 175.428 175.328 -0.073 0.000 0.964 527 H CA 0.236 56.208 56.048 -0.128 0.000 1.156 527 H CB 0.399 30.110 29.762 -0.085 0.000 1.411 527 H HN 0.278 nan 8.280 nan 0.000 0.558 528 N N 0.629 119.343 118.700 0.024 0.000 2.628 528 N HA 0.242 4.979 4.740 -0.005 0.000 0.299 528 N C -0.636 174.909 175.510 0.059 0.000 1.834 528 N CA 0.005 53.082 53.050 0.045 0.000 0.871 528 N CB 1.435 39.956 38.487 0.056 0.000 1.377 528 N HN 0.076 nan 8.380 nan 0.000 0.493 529 A N 0.204 123.055 122.820 0.051 0.000 2.310 529 A HA 0.636 4.953 4.320 -0.005 0.000 0.299 529 A C 0.288 177.946 177.584 0.123 0.000 1.147 529 A CA -0.168 51.958 52.037 0.148 0.000 0.818 529 A CB 0.632 19.780 19.000 0.246 0.000 1.096 529 A HN 0.107 nan 8.150 nan 0.000 0.495 530 S N 1.989 117.767 115.700 0.130 0.000 2.112 530 S HA 0.206 4.673 4.470 -0.005 0.000 0.151 530 S C 1.048 175.708 174.600 0.100 0.000 1.723 530 S CA -0.505 57.755 58.200 0.101 0.000 1.263 530 S CB 0.674 63.922 63.200 0.080 0.000 1.194 530 S HN 0.515 nan 8.310 nan 0.000 0.419 531 V N 1.795 121.780 119.914 0.119 0.000 2.278 531 V HA -0.260 3.857 4.120 -0.005 0.000 0.251 531 V C 2.218 178.351 176.094 0.065 0.000 1.062 531 V CA 2.105 64.453 62.300 0.080 0.000 1.038 531 V CB -0.431 31.458 31.823 0.110 0.000 0.646 531 V HN 0.529 nan 8.190 nan 0.000 0.447 532 E N -0.050 120.233 120.200 0.138 0.000 2.046 532 E HA -0.138 4.209 4.350 -0.005 0.000 0.190 532 E C 2.219 178.901 176.600 0.137 0.000 0.982 532 E CA 0.957 57.491 56.400 0.223 0.000 0.800 532 E CB -0.312 29.526 29.700 0.230 0.000 0.756 532 E HN 0.536 nan 8.360 nan 0.000 0.449 533 K N 0.352 120.816 120.400 0.106 0.000 2.063 533 K HA -0.073 4.244 4.320 -0.005 0.000 0.208 533 K C 2.287 178.944 176.600 0.094 0.000 1.048 533 K CA 1.428 57.774 56.287 0.099 0.000 0.928 533 K CB -0.157 32.394 32.500 0.084 0.000 0.713 533 K HN -0.032 nan 8.250 nan 0.000 0.442 534 S N 0.840 116.579 115.700 0.064 0.000 2.383 534 S HA -0.104 4.363 4.470 -0.005 0.000 0.227 534 S C 1.858 176.496 174.600 0.063 0.000 1.026 534 S CA 0.907 59.139 58.200 0.053 0.000 0.981 534 S CB -0.056 63.151 63.200 0.011 0.000 0.818 534 S HN 0.247 nan 8.310 nan 0.000 0.472 535 Q N 0.802 120.589 119.800 -0.022 0.000 2.079 535 Q HA 0.001 4.338 4.340 -0.005 0.000 0.200 535 Q C 2.408 178.484 176.000 0.127 0.000 0.974 535 Q CA 0.960 56.746 55.803 -0.029 0.000 0.840 535 Q CB -0.803 27.595 28.738 -0.567 0.000 0.898 535 Q HN 0.419 nan 8.270 nan 0.000 0.430 536 V N 0.244 120.231 119.914 0.122 0.000 2.343 536 V HA -0.185 3.932 4.120 -0.005 0.000 0.247 536 V C 2.279 178.493 176.094 0.201 0.000 1.051 536 V CA 1.930 64.332 62.300 0.169 0.000 1.036 536 V CB -1.134 30.787 31.823 0.163 0.000 0.654 536 V HN 0.431 nan 8.190 nan 0.000 0.451 537 G N -0.845 108.101 108.800 0.242 0.000 2.402 537 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.216 537 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.216 537 G C 1.529 176.686 174.900 0.428 0.000 1.162 537 G CA 0.876 46.199 45.100 0.373 0.000 0.777 537 G HN 0.428 nan 8.290 nan 0.000 0.539 538 F N 1.732 121.768 119.950 0.143 0.000 2.065 538 F HA -0.122 4.402 4.527 -0.005 0.000 0.298 538 F C 2.467 178.342 175.800 0.124 0.000 1.112 538 F CA 1.204 59.266 58.000 0.104 0.000 1.212 538 F CB -0.495 38.522 39.000 0.028 0.000 0.975 538 F HN 0.129 nan 8.300 nan 0.000 0.476 539 I N 0.013 120.606 120.570 0.038 0.000 2.142 539 I HA -0.312 3.855 4.170 -0.005 0.000 0.240 539 I C 2.160 178.278 176.117 0.001 0.000 1.078 539 I CA 1.717 62.979 61.300 -0.064 0.000 1.343 539 I CB -0.638 37.388 38.000 0.043 0.000 1.046 539 I HN 0.048 nan 8.210 nan 0.000 0.405 540 D N -0.024 120.381 120.400 0.008 0.000 2.144 540 D HA -0.189 4.448 4.640 -0.005 0.000 0.199 540 D C 1.913 178.041 176.300 -0.287 0.000 0.984 540 D CA 1.772 55.659 54.000 -0.189 0.000 0.834 540 D CB -0.157 40.443 40.800 -0.332 0.000 0.955 540 D HN 0.427 nan 8.370 nan 0.000 0.465 541 Y N -0.784 119.561 120.300 0.074 0.000 2.507 541 Y HA 0.295 4.842 4.550 -0.005 0.000 0.263 541 Y C 2.064 178.023 175.900 0.099 0.000 1.093 541 Y CA 0.067 58.223 58.100 0.095 0.000 1.285 541 Y CB 0.691 39.212 38.460 0.102 0.000 1.115 541 Y HN -0.086 nan 8.280 nan 0.000 0.533 542 I N -2.538 118.112 120.570 0.133 0.000 3.650 542 I HA -0.046 4.121 4.170 -0.005 0.000 0.261 542 I C 1.635 177.721 176.117 -0.051 0.000 1.154 542 I CA 0.272 61.573 61.300 0.001 0.000 1.418 542 I CB -0.174 37.751 38.000 -0.125 0.000 1.539 542 I HN -0.217 nan 8.210 nan 0.000 0.449 543 V N 1.164 120.930 119.914 -0.246 0.000 2.323 543 V HA -0.238 3.879 4.120 -0.005 0.000 0.244 543 V C 2.457 178.621 176.094 0.116 0.000 1.041 543 V CA 1.951 64.160 62.300 -0.152 0.000 1.025 543 V CB -0.923 30.642 31.823 -0.431 0.000 0.656 543 V HN 0.469 nan 8.190 nan 0.000 0.451 544 H N 1.020 120.092 119.070 0.003 0.000 2.326 544 H HA -0.075 4.478 4.556 -0.005 0.000 0.301 544 H C -0.051 175.339 175.328 0.103 0.000 1.081 544 H CA 2.110 58.197 56.048 0.066 0.000 1.334 544 H CB -0.986 28.779 29.762 0.005 0.000 1.385 544 H HN 0.306 nan 8.280 nan 0.000 0.504 545 P HA -0.169 nan 4.420 nan 0.000 0.215 545 P C 1.998 179.356 177.300 0.097 0.000 1.157 545 P CA 1.033 64.227 63.100 0.156 0.000 0.874 545 P CB -0.205 31.595 31.700 0.166 0.000 0.790 546 L N -1.765 119.526 121.223 0.115 0.000 1.994 546 L HA -0.070 4.267 4.340 -0.005 0.000 0.208 546 L C 2.160 179.009 176.870 -0.035 0.000 1.071 546 L CA 1.808 56.669 54.840 0.035 0.000 0.745 546 L CB -1.458 40.615 42.059 0.024 0.000 0.892 546 L HN -0.054 nan 8.230 nan 0.000 0.431 547 W N 0.230 121.502 121.300 -0.046 0.000 2.436 547 W HA -0.098 4.559 4.660 -0.005 0.000 0.284 547 W C 2.652 179.129 176.519 -0.069 0.000 1.225 547 W CA 1.318 58.632 57.345 -0.051 0.000 1.271 547 W CB -0.030 29.352 29.460 -0.131 0.000 1.114 547 W HN 0.296 nan 8.180 nan 0.000 0.559 548 E N -0.414 119.788 120.200 0.003 0.000 2.110 548 E HA -0.195 4.152 4.350 -0.005 0.000 0.193 548 E C 1.774 178.395 176.600 0.036 0.000 0.988 548 E CA 1.860 58.228 56.400 -0.054 0.000 0.804 548 E CB -0.042 29.581 29.700 -0.130 0.000 0.745 548 E HN 0.125 nan 8.360 nan 0.000 0.458 549 T N 0.587 115.168 114.554 0.046 0.000 2.812 549 T HA -0.148 4.199 4.350 -0.005 0.000 0.264 549 T C 1.244 175.972 174.700 0.046 0.000 1.042 549 T CA 0.864 62.984 62.100 0.034 0.000 1.140 549 T CB -0.431 68.454 68.868 0.028 0.000 0.870 549 T HN 0.421 nan 8.240 nan 0.000 0.445 550 W N 2.222 123.451 121.300 -0.117 0.000 2.335 550 W HA -0.176 4.481 4.660 -0.005 0.000 0.311 550 W C 2.496 178.990 176.519 -0.042 0.000 1.213 550 W CA 1.370 58.630 57.345 -0.142 0.000 1.274 550 W CB -0.461 28.792 29.460 -0.346 0.000 1.148 550 W HN 0.297 nan 8.180 nan 0.000 0.498 551 A N 0.515 123.412 122.820 0.129 0.000 1.978 551 A HA -0.255 4.062 4.320 -0.005 0.000 0.220 551 A C 1.567 179.143 177.584 -0.013 0.000 1.170 551 A CA 2.273 54.346 52.037 0.060 0.000 0.636 551 A CB -1.025 18.053 19.000 0.131 0.000 0.810 551 A HN 0.291 nan 8.150 nan 0.000 0.448 552 D N -0.698 119.686 120.400 -0.028 0.000 2.097 552 D HA -0.113 4.524 4.640 -0.005 0.000 0.197 552 D C 1.813 178.043 176.300 -0.117 0.000 0.984 552 D CA 1.168 55.139 54.000 -0.048 0.000 0.826 552 D CB -0.278 40.487 40.800 -0.058 0.000 0.973 552 D HN 0.333 nan 8.370 nan 0.000 0.460 553 L N 0.408 121.491 121.223 -0.233 0.000 2.042 553 L HA -0.105 4.232 4.340 -0.005 0.000 0.210 553 L C 1.737 178.396 176.870 -0.352 0.000 1.076 553 L CA 1.363 56.009 54.840 -0.323 0.000 0.749 553 L CB -0.168 41.597 42.059 -0.489 0.000 0.893 553 L HN 0.121 nan 8.230 nan 0.000 0.432 554 V N -3.271 116.381 119.914 -0.436 0.000 3.271 554 V HA 0.178 4.295 4.120 -0.005 0.000 0.327 554 V C 1.017 177.011 176.094 -0.167 0.000 1.389 554 V CA -0.627 61.468 62.300 -0.340 0.000 1.156 554 V CB -1.471 30.073 31.823 -0.464 0.000 1.103 554 V HN 0.410 nan 8.190 nan 0.000 0.453 555 H N 4.171 123.132 119.070 -0.180 0.000 3.140 555 H HA 0.102 4.655 4.556 -0.005 0.000 0.316 555 H C -1.785 173.488 175.328 -0.092 0.000 0.986 555 H CA 0.119 56.099 56.048 -0.113 0.000 1.397 555 H CB 1.814 31.522 29.762 -0.090 0.000 1.377 555 H HN 0.367 nan 8.280 nan 0.000 0.585 556 P HA 0.102 nan 4.420 nan 0.000 0.259 556 P C 0.169 177.282 177.300 -0.313 0.000 1.530 556 P CA -0.219 62.422 63.100 -0.765 0.000 1.022 556 P CB 0.376 31.625 31.700 -0.751 0.000 1.514 557 D N 1.356 121.635 120.400 -0.202 0.000 2.221 557 D HA -0.104 4.533 4.640 -0.005 0.000 0.204 557 D C 1.495 177.737 176.300 -0.097 0.000 0.982 557 D CA 1.256 55.181 54.000 -0.125 0.000 0.857 557 D CB -0.206 40.540 40.800 -0.090 0.000 0.934 557 D HN 0.251 nan 8.370 nan 0.000 0.475 558 A N 0.248 123.029 122.820 -0.066 0.000 2.460 558 A HA 0.094 4.411 4.320 -0.005 0.000 0.258 558 A C 1.734 179.280 177.584 -0.063 0.000 1.300 558 A CA -0.148 51.874 52.037 -0.024 0.000 0.913 558 A CB 0.253 19.374 19.000 0.200 0.000 1.031 558 A HN -0.070 nan 8.150 nan 0.000 0.512 559 Q N 0.953 120.701 119.800 -0.086 0.000 2.084 559 Q HA -0.165 4.172 4.340 -0.005 0.000 0.202 559 Q C 1.017 176.973 176.000 -0.074 0.000 0.978 559 Q CA 2.272 58.036 55.803 -0.065 0.000 0.844 559 Q CB -0.167 28.526 28.738 -0.075 0.000 0.898 559 Q HN 0.582 nan 8.270 nan 0.000 0.426 560 D N -0.404 119.935 120.400 -0.101 0.000 2.178 560 D HA -0.099 4.538 4.640 -0.005 0.000 0.202 560 D C 1.861 178.075 176.300 -0.144 0.000 0.974 560 D CA 0.976 54.918 54.000 -0.097 0.000 0.841 560 D CB -0.027 40.721 40.800 -0.087 0.000 0.953 560 D HN 0.371 nan 8.370 nan 0.000 0.478 561 I N 0.336 120.750 120.570 -0.260 0.000 2.202 561 I HA -0.242 3.925 4.170 -0.005 0.000 0.242 561 I C 2.321 178.259 176.117 -0.298 0.000 1.091 561 I CA 0.484 61.539 61.300 -0.408 0.000 1.368 561 I CB -0.086 37.465 38.000 -0.748 0.000 1.058 561 I HN -0.009 nan 8.210 nan 0.000 0.410 562 L N 0.742 121.851 121.223 -0.191 0.000 2.046 562 L HA -0.242 4.095 4.340 -0.005 0.000 0.208 562 L C 1.987 178.835 176.870 -0.036 0.000 1.077 562 L CA 1.967 56.745 54.840 -0.102 0.000 0.747 562 L CB -0.837 41.206 42.059 -0.028 0.000 0.896 562 L HN 0.212 nan 8.230 nan 0.000 0.432 563 D N -1.427 118.956 120.400 -0.029 0.000 2.117 563 D HA -0.147 4.490 4.640 -0.005 0.000 0.198 563 D C 2.026 178.332 176.300 0.010 0.000 0.982 563 D CA 1.772 55.776 54.000 0.007 0.000 0.828 563 D CB -0.211 40.590 40.800 0.002 0.000 0.967 563 D HN 0.332 nan 8.370 nan 0.000 0.464 564 T N 1.573 116.115 114.554 -0.020 0.000 2.720 564 T HA -0.158 4.189 4.350 -0.005 0.000 0.268 564 T C 1.935 176.635 174.700 0.000 0.000 1.037 564 T CA 0.574 62.673 62.100 -0.001 0.000 1.144 564 T CB -0.352 68.514 68.868 -0.002 0.000 0.864 564 T HN 0.030 nan 8.240 nan 0.000 0.444 565 L N 1.461 122.650 121.223 -0.057 0.000 2.012 565 L HA -0.086 4.251 4.340 -0.005 0.000 0.210 565 L C 2.278 179.190 176.870 0.070 0.000 1.073 565 L CA 1.834 56.643 54.840 -0.051 0.000 0.748 565 L CB -0.727 41.260 42.059 -0.120 0.000 0.891 565 L HN 0.269 nan 8.230 nan 0.000 0.431 566 E N -0.729 119.529 120.200 0.095 0.000 2.106 566 E HA -0.213 4.134 4.350 -0.005 0.000 0.192 566 E C 1.809 178.480 176.600 0.119 0.000 0.984 566 E CA 1.223 57.692 56.400 0.115 0.000 0.806 566 E CB -0.147 29.620 29.700 0.111 0.000 0.750 566 E HN 0.534 nan 8.360 nan 0.000 0.458 567 D N 0.568 121.034 120.400 0.110 0.000 2.104 567 D HA -0.140 4.497 4.640 -0.005 0.000 0.194 567 D C 1.643 178.071 176.300 0.214 0.000 0.994 567 D CA 0.883 54.965 54.000 0.136 0.000 0.830 567 D CB -0.336 40.526 40.800 0.103 0.000 0.959 567 D HN 0.074 nan 8.370 nan 0.000 0.452 568 N N 0.454 119.290 118.700 0.228 0.000 2.188 568 N HA -0.124 4.613 4.740 -0.005 0.000 0.184 568 N C 1.750 177.572 175.510 0.520 0.000 1.018 568 N CA 0.416 53.698 53.050 0.387 0.000 0.858 568 N CB -0.207 38.531 38.487 0.417 0.000 0.989 568 N HN 0.125 nan 8.380 nan 0.000 0.426 569 R N 1.472 122.188 120.500 0.361 0.000 2.091 569 R HA -0.095 4.242 4.340 -0.005 0.000 0.238 569 R C 1.174 177.649 176.300 0.291 0.000 1.136 569 R CA 1.208 57.498 56.100 0.317 0.000 0.959 569 R CB -0.023 30.382 30.300 0.175 0.000 0.856 569 R HN 0.208 nan 8.270 nan 0.000 0.437 570 E N -0.788 119.553 120.200 0.235 0.000 2.106 570 E HA -0.193 4.154 4.350 -0.005 0.000 0.192 570 E C 1.611 178.330 176.600 0.199 0.000 0.984 570 E CA 0.794 57.300 56.400 0.178 0.000 0.806 570 E CB -0.519 29.259 29.700 0.130 0.000 0.750 570 E HN 0.433 nan 8.360 nan 0.000 0.458 571 W N 0.670 122.020 121.300 0.083 0.000 2.333 571 W HA -0.264 4.393 4.660 -0.005 0.000 0.316 571 W C 1.995 178.498 176.519 -0.027 0.000 1.215 571 W CA 1.624 58.972 57.345 0.006 0.000 1.278 571 W CB -0.525 28.917 29.460 -0.029 0.000 1.154 571 W HN 0.047 nan 8.180 nan 0.000 0.486 572 Y N 0.585 121.123 120.300 0.397 0.000 2.145 572 Y HA -0.318 4.230 4.550 -0.005 0.000 0.286 572 Y C 2.748 178.656 175.900 0.013 0.000 1.145 572 Y CA 2.411 60.634 58.100 0.206 0.000 1.148 572 Y CB -1.258 37.376 38.460 0.290 0.000 0.981 572 Y HN 0.065 nan 8.280 nan 0.000 0.507 573 Q N 0.482 120.405 119.800 0.206 0.000 2.045 573 Q HA -0.236 4.101 4.340 -0.005 0.000 0.206 573 Q C 2.385 178.379 176.000 -0.010 0.000 0.991 573 Q CA 2.841 58.702 55.803 0.096 0.000 0.851 573 Q CB -0.549 28.244 28.738 0.091 0.000 0.911 573 Q HN 0.454 nan 8.270 nan 0.000 0.418 574 S N -1.345 114.307 115.700 -0.081 0.000 2.442 574 S HA -0.137 4.330 4.470 -0.005 0.000 0.236 574 S C 1.780 176.238 174.600 -0.237 0.000 1.007 574 S CA 1.369 59.476 58.200 -0.154 0.000 0.965 574 S CB -0.864 62.222 63.200 -0.190 0.000 0.773 574 S HN 0.618 nan 8.310 nan 0.000 0.504 575 T N -0.736 113.622 114.554 -0.326 0.000 3.107 575 T HA 0.375 4.722 4.350 -0.005 0.000 0.249 575 T C 0.594 175.206 174.700 -0.146 0.000 1.096 575 T CA -0.438 61.457 62.100 -0.343 0.000 1.012 575 T CB -0.720 67.799 68.868 -0.582 0.000 0.977 575 T HN 0.420 nan 8.240 nan 0.000 0.527 576 I N 3.324 123.853 120.570 -0.068 0.000 2.587 576 I HA 0.164 4.331 4.170 -0.005 0.000 0.284 576 I C -2.036 174.067 176.117 -0.023 0.000 1.134 576 I CA -2.072 59.222 61.300 -0.009 0.000 1.410 576 I CB 0.351 38.365 38.000 0.023 0.000 1.392 576 I HN 0.012 nan 8.210 nan 0.000 0.545 577 P HA -0.067 nan 4.420 nan 0.000 0.258 577 P C -0.474 176.821 177.300 -0.009 0.000 1.172 577 P CA 0.233 63.324 63.100 -0.014 0.000 0.762 577 P CB 0.191 31.891 31.700 0.000 0.000 0.764 578 Q N 0.000 119.790 119.800 -0.016 0.000 2.315 578 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 578 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 578 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 578 Q HN 0.000 nan 8.270 nan 0.000 0.481