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 2zl6_1_B DATA FIRST_RESID 230 DATA SEQUENCE PFTLPNLPLS SLSNSRAPLP ISSMGISPDN VQSVQFQNGR CTLDGRLVGT DATA SEQUENCE TPVSLSHVAK IRGTSNGTVI NLTELDGTPF HPFEGPAPIG FPDLGGCDWH DATA SEQUENCE INMTQFGHSS QTQYDVDTTP DTFVPHLGSI QANGIGSGNY VGVLSWISPP DATA SEQUENCE SHPSGSQVDL WKIPNYGSSI TEATHLAPSV YPPGFGEVLV FFMSKMPGPG DATA SEQUENCE AYNLPCLLPQ EYISHLASEQ APTVGEAALL HYVDPDTGRN LGEFKAYPDG DATA SEQUENCE FLTCVPNGAS SGPQQLPING VFVFVSWVSR FYQLKPV 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 230 P HA 0.000 nan 4.420 nan 0.000 0.216 230 P C 0.000 177.278 177.300 -0.036 0.000 1.155 230 P CA 0.000 63.139 63.100 0.065 0.000 0.800 230 P CB 0.000 31.770 31.700 0.117 0.000 0.726 231 F N 2.021 121.745 119.950 -0.376 0.000 2.563 231 F HA 0.460 4.987 4.527 -0.002 0.000 0.363 231 F C 0.457 175.943 175.800 -0.524 0.000 1.123 231 F CA 1.067 58.730 58.000 -0.563 0.000 1.307 231 F CB 0.539 38.906 39.000 -1.055 0.000 1.115 231 F HN 0.408 nan 8.300 nan 0.000 0.592 232 T N 5.162 119.110 114.554 -1.009 0.000 2.903 232 T HA 0.700 5.049 4.350 -0.002 0.000 0.299 232 T C -0.830 173.401 174.700 -0.781 0.000 1.093 232 T CA -1.040 60.694 62.100 -0.610 0.000 1.002 232 T CB 1.461 70.200 68.868 -0.214 0.000 1.127 232 T HN 0.636 nan 8.240 nan 0.000 0.488 233 L N 1.281 122.157 121.223 -0.579 0.000 2.332 233 L HA 0.599 4.938 4.340 -0.002 0.000 0.269 233 L C -2.371 173.926 176.870 -0.956 0.000 1.016 233 L CA -2.971 51.373 54.840 -0.827 0.000 0.809 233 L CB 1.566 43.306 42.059 -0.533 0.000 1.280 233 L HN 0.441 nan 8.230 nan 0.000 0.447 234 P HA -0.042 nan 4.420 nan 0.000 0.262 234 P C -0.767 176.340 177.300 -0.322 0.000 1.182 234 P CA 0.072 62.747 63.100 -0.709 0.000 0.761 234 P CB 0.256 31.646 31.700 -0.517 0.000 0.795 235 N N 4.091 122.681 118.700 -0.184 0.000 3.245 235 N HA 0.157 4.896 4.740 -0.002 0.000 0.296 235 N C -1.239 174.241 175.510 -0.051 0.000 1.254 235 N CA 0.215 53.211 53.050 -0.090 0.000 1.190 235 N CB -0.897 37.552 38.487 -0.064 0.000 1.460 235 N HN 0.303 nan 8.380 nan 0.000 0.538 236 L N 1.568 122.775 121.223 -0.027 0.000 2.455 236 L HA 0.569 4.908 4.340 -0.002 0.000 0.264 236 L C -2.334 174.559 176.870 0.038 0.000 0.968 236 L CA -2.047 52.797 54.840 0.008 0.000 0.827 236 L CB 2.834 44.906 42.059 0.022 0.000 1.317 236 L HN 0.138 nan 8.230 nan 0.000 0.407 237 P HA 0.167 nan 4.420 nan 0.000 0.275 237 P C 0.779 178.122 177.300 0.072 0.000 1.228 237 P CA -0.347 62.767 63.100 0.024 0.000 0.786 237 P CB 1.089 32.789 31.700 -0.001 0.000 0.927 238 L N 1.734 123.026 121.223 0.116 0.000 2.079 238 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 238 L C 2.323 179.251 176.870 0.096 0.000 1.081 238 L CA 2.264 57.184 54.840 0.134 0.000 0.752 238 L CB -1.016 41.181 42.059 0.229 0.000 0.896 238 L HN 0.452 nan 8.230 nan 0.000 0.433 239 S N -1.270 114.483 115.700 0.089 0.000 2.547 239 S HA -0.093 4.376 4.470 -0.002 0.000 0.235 239 S C 1.817 176.446 174.600 0.048 0.000 0.980 239 S CA 0.771 59.012 58.200 0.069 0.000 0.941 239 S CB -0.352 62.885 63.200 0.061 0.000 0.763 239 S HN 0.535 nan 8.310 nan 0.000 0.532 240 S N 0.417 116.143 115.700 0.044 0.000 2.556 240 S HA 0.402 4.871 4.470 -0.002 0.000 0.216 240 S C 0.436 175.056 174.600 0.032 0.000 0.970 240 S CA -0.668 57.552 58.200 0.033 0.000 0.912 240 S CB -0.416 62.801 63.200 0.028 0.000 0.790 240 S HN 0.466 nan 8.310 nan 0.000 0.504 241 L N 0.541 121.784 121.223 0.033 0.000 2.347 241 L HA 0.642 4.981 4.340 -0.002 0.000 0.268 241 L C 0.357 177.232 176.870 0.008 0.000 1.019 241 L CA -0.891 53.961 54.840 0.020 0.000 0.806 241 L CB 1.463 43.524 42.059 0.003 0.000 1.339 241 L HN 0.110 nan 8.230 nan 0.000 0.463 242 S N -0.169 115.528 115.700 -0.005 0.000 2.578 242 S HA 0.295 4.764 4.470 -0.002 0.000 0.301 242 S C -0.360 174.228 174.600 -0.020 0.000 1.091 242 S CA -0.731 57.467 58.200 -0.004 0.000 1.032 242 S CB 1.248 64.449 63.200 0.002 0.000 1.064 242 S HN 0.591 nan 8.310 nan 0.000 0.508 243 N N 1.041 119.736 118.700 -0.008 0.000 2.374 243 N HA -0.022 4.717 4.740 -0.002 0.000 0.241 243 N C 0.802 176.299 175.510 -0.022 0.000 1.262 243 N CA 0.614 53.657 53.050 -0.011 0.000 0.880 243 N CB 0.813 39.284 38.487 -0.026 0.000 1.105 243 N HN 0.706 nan 8.380 nan 0.000 0.438 244 S N 1.734 117.424 115.700 -0.016 0.000 2.539 244 S HA 0.244 4.713 4.470 -0.002 0.000 0.221 244 S C 1.002 175.584 174.600 -0.030 0.000 0.987 244 S CA -0.288 57.908 58.200 -0.006 0.000 0.929 244 S CB 0.366 63.583 63.200 0.028 0.000 0.832 244 S HN 0.581 nan 8.310 nan 0.000 0.492 245 R N 0.825 121.276 120.500 -0.082 0.000 2.365 245 R HA 0.607 4.946 4.340 -0.002 0.000 0.223 245 R C 0.198 176.399 176.300 -0.164 0.000 0.899 245 R CA 0.522 56.538 56.100 -0.140 0.000 1.059 245 R CB 0.929 31.082 30.300 -0.245 0.000 1.086 245 R HN 0.421 nan 8.270 nan 0.000 0.522 246 A N 1.267 124.012 122.820 -0.125 0.000 2.605 246 A HA 0.383 4.702 4.320 -0.002 0.000 0.294 246 A C -2.753 174.789 177.584 -0.071 0.000 1.062 246 A CA -1.316 50.646 52.037 -0.124 0.000 0.682 246 A CB 1.305 20.218 19.000 -0.146 0.000 1.278 246 A HN -0.141 nan 8.150 nan 0.000 0.410 247 P HA 0.377 nan 4.420 nan 0.000 0.230 247 P C -1.055 176.235 177.300 -0.016 0.000 1.791 247 P CA 0.427 63.512 63.100 -0.026 0.000 1.020 247 P CB -0.547 31.141 31.700 -0.019 0.000 1.977 248 L N 2.955 124.168 121.223 -0.016 0.000 2.408 248 L HA 0.513 4.852 4.340 -0.002 0.000 0.268 248 L C -2.441 174.432 176.870 0.005 0.000 0.986 248 L CA -3.087 51.750 54.840 -0.005 0.000 0.820 248 L CB 2.611 44.664 42.059 -0.010 0.000 1.303 248 L HN -0.119 nan 8.230 nan 0.000 0.411 249 P HA 0.040 nan 4.420 nan 0.000 0.267 249 P C -0.563 176.757 177.300 0.033 0.000 1.200 249 P CA -0.172 62.941 63.100 0.022 0.000 0.772 249 P CB 0.324 32.038 31.700 0.024 0.000 0.855 250 I N 2.373 122.971 120.570 0.045 0.000 2.533 250 I HA -0.027 4.142 4.170 -0.002 0.000 0.284 250 I C 1.426 177.591 176.117 0.080 0.000 1.109 250 I CA 0.876 62.223 61.300 0.079 0.000 1.412 250 I CB 0.185 38.246 38.000 0.102 0.000 1.396 250 I HN 0.446 nan 8.210 nan 0.000 0.543 251 S N 3.059 118.808 115.700 0.082 0.000 2.520 251 S HA 0.219 4.688 4.470 -0.002 0.000 0.219 251 S C 0.473 175.123 174.600 0.084 0.000 1.028 251 S CA 0.056 58.299 58.200 0.071 0.000 0.921 251 S CB 0.383 63.615 63.200 0.053 0.000 0.844 251 S HN 0.726 nan 8.310 nan 0.000 0.495 252 S N 0.106 115.867 115.700 0.102 0.000 2.636 252 S HA 0.678 5.147 4.470 -0.002 0.000 0.266 252 S C -1.241 173.423 174.600 0.106 0.000 1.147 252 S CA -1.041 57.219 58.200 0.100 0.000 0.815 252 S CB 0.788 64.039 63.200 0.084 0.000 1.119 252 S HN 0.201 nan 8.310 nan 0.000 0.470 253 M N 0.685 120.323 119.600 0.063 0.000 2.598 253 M HA 0.774 5.253 4.480 -0.002 0.000 0.317 253 M C 0.428 176.764 176.300 0.059 0.000 1.201 253 M CA -0.255 55.037 55.300 -0.012 0.000 0.971 253 M CB 2.027 34.565 32.600 -0.103 0.000 1.657 253 M HN 1.144 nan 8.290 nan 0.000 0.470 254 G N 0.901 109.762 108.800 0.101 0.000 2.600 254 G HA2 0.698 4.657 3.960 -0.002 0.000 0.293 254 G HA3 0.698 4.657 3.960 -0.002 0.000 0.293 254 G C -1.714 173.364 174.900 0.297 0.000 1.408 254 G CA -0.851 44.362 45.100 0.188 0.000 0.782 254 G HN 0.856 nan 8.290 nan 0.000 0.482 255 I N -1.492 119.243 120.570 0.275 0.000 2.982 255 I HA 0.816 4.985 4.170 -0.002 0.000 0.312 255 I C 0.460 176.676 176.117 0.165 0.000 1.041 255 I CA -0.935 60.543 61.300 0.297 0.000 1.053 255 I CB 2.210 40.292 38.000 0.136 0.000 1.248 255 I HN 0.596 nan 8.210 nan 0.000 0.471 256 S N 1.904 117.560 115.700 -0.074 0.000 2.617 256 S HA 0.547 5.016 4.470 -0.002 0.000 0.269 256 S C -2.387 171.896 174.600 -0.530 0.000 1.292 256 S CA -0.925 56.768 58.200 -0.846 0.000 1.010 256 S CB 0.226 62.780 63.200 -1.076 0.000 0.944 256 S HN 0.562 nan 8.310 nan 0.000 0.536 257 P HA 0.167 nan 4.420 nan 0.000 0.270 257 P C 0.205 177.341 177.300 -0.273 0.000 1.227 257 P CA -0.227 62.667 63.100 -0.343 0.000 0.788 257 P CB 0.257 31.758 31.700 -0.332 0.000 0.926 258 D N 0.613 120.920 120.400 -0.155 0.000 2.158 258 D HA -0.172 4.467 4.640 -0.002 0.000 0.197 258 D C 1.283 177.511 176.300 -0.120 0.000 0.995 258 D CA 1.388 55.322 54.000 -0.111 0.000 0.846 258 D CB -0.610 40.150 40.800 -0.067 0.000 0.941 258 D HN 0.495 nan 8.370 nan 0.000 0.456 259 N N 0.474 119.094 118.700 -0.134 0.000 2.449 259 N HA -0.060 4.679 4.740 -0.002 0.000 0.191 259 N C -0.404 175.017 175.510 -0.147 0.000 1.161 259 N CA 0.092 53.076 53.050 -0.111 0.000 0.863 259 N CB 0.255 38.696 38.487 -0.075 0.000 0.980 259 N HN -0.040 nan 8.380 nan 0.000 0.458 260 V N 1.378 121.148 119.914 -0.240 0.000 2.409 260 V HA 0.254 4.373 4.120 -0.002 0.000 0.291 260 V C 0.239 176.197 176.094 -0.227 0.000 1.020 260 V CA -0.623 61.508 62.300 -0.281 0.000 0.848 260 V CB 1.928 33.407 31.823 -0.573 0.000 0.990 260 V HN 0.080 nan 8.190 nan 0.000 0.430 261 Q N 1.926 121.638 119.800 -0.146 0.000 2.514 261 Q HA 0.232 4.571 4.340 -0.002 0.000 0.191 261 Q C 1.130 177.043 176.000 -0.145 0.000 0.968 261 Q CA 0.644 56.387 55.803 -0.100 0.000 0.852 261 Q CB 0.167 28.890 28.738 -0.025 0.000 1.051 261 Q HN 0.810 nan 8.270 nan 0.000 0.604 262 S N 0.900 116.464 115.700 -0.226 0.000 2.632 262 S HA 0.528 4.997 4.470 -0.002 0.000 0.267 262 S C 0.270 174.675 174.600 -0.325 0.000 1.276 262 S CA -0.593 57.332 58.200 -0.458 0.000 0.998 262 S CB 1.333 63.916 63.200 -1.029 0.000 0.953 262 S HN 0.187 nan 8.310 nan 0.000 0.547 263 V N -0.872 118.814 119.914 -0.381 0.000 3.001 263 V HA 0.667 4.786 4.120 -0.002 0.000 0.314 263 V C -0.460 175.392 176.094 -0.403 0.000 1.099 263 V CA -0.850 61.205 62.300 -0.408 0.000 0.989 263 V CB 1.548 32.920 31.823 -0.751 0.000 1.040 263 V HN 1.039 nan 8.190 nan 0.000 0.434 264 Q N 0.923 120.559 119.800 -0.274 0.000 2.139 264 Q HA 0.421 4.760 4.340 -0.002 0.000 0.301 264 Q C -1.128 174.958 176.000 0.143 0.000 0.874 264 Q CA -0.514 55.249 55.803 -0.067 0.000 1.116 264 Q CB 0.322 29.067 28.738 0.010 0.000 1.278 264 Q HN 0.734 nan 8.270 nan 0.000 0.426 265 F N 0.989 121.014 119.950 0.125 0.000 2.629 265 F HA -0.042 4.484 4.527 -0.001 0.000 0.369 265 F C 1.545 177.428 175.800 0.139 0.000 1.125 265 F CA 0.348 58.430 58.000 0.136 0.000 1.330 265 F CB 0.498 39.579 39.000 0.134 0.000 1.071 265 F HN 0.281 nan 8.300 nan 0.000 0.595 266 Q N 0.640 120.655 119.800 0.357 0.000 2.392 266 Q HA 0.104 4.443 4.340 -0.002 0.000 0.219 266 Q C 0.095 176.211 176.000 0.193 0.000 0.895 266 Q CA 0.418 56.362 55.803 0.236 0.000 0.929 266 Q CB 0.067 28.930 28.738 0.209 0.000 1.077 266 Q HN 0.540 nan 8.270 nan 0.000 0.532 267 N N -0.055 118.759 118.700 0.190 0.000 2.482 267 N HA 0.348 5.088 4.740 -0.002 0.000 0.279 267 N C 0.497 176.100 175.510 0.154 0.000 1.182 267 N CA 0.657 53.785 53.050 0.131 0.000 0.969 267 N CB 1.233 39.761 38.487 0.068 0.000 1.201 267 N HN 0.213 nan 8.380 nan 0.000 0.523 268 G N 0.602 109.476 108.800 0.124 0.000 2.198 268 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.257 268 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.257 268 G C -0.444 174.573 174.900 0.195 0.000 1.042 268 G CA -0.071 45.117 45.100 0.146 0.000 0.791 268 G HN 0.397 nan 8.290 nan 0.000 0.502 269 R N -0.477 120.126 120.500 0.173 0.000 2.337 269 R HA 0.624 4.963 4.340 -0.002 0.000 0.319 269 R C -0.600 175.787 176.300 0.144 0.000 0.954 269 R CA -0.400 55.806 56.100 0.178 0.000 0.840 269 R CB 0.897 31.300 30.300 0.171 0.000 1.164 269 R HN 0.495 nan 8.270 nan 0.000 0.472 270 C N 2.585 121.976 119.300 0.152 0.000 2.701 270 C HA 0.479 4.938 4.460 -0.002 0.000 0.336 270 C C 0.613 175.689 174.990 0.143 0.000 1.123 270 C CA -0.313 58.784 59.018 0.131 0.000 1.326 270 C CB 1.349 29.163 27.740 0.124 0.000 1.833 270 C HN 0.991 nan 8.230 nan 0.000 0.473 271 T N 3.152 117.779 114.554 0.122 0.000 2.766 271 T HA 0.280 4.629 4.350 -0.002 0.000 0.295 271 T C 1.343 176.122 174.700 0.131 0.000 1.024 271 T CA -0.479 61.690 62.100 0.115 0.000 1.018 271 T CB 0.547 69.466 68.868 0.085 0.000 1.002 271 T HN 0.675 nan 8.240 nan 0.000 0.532 272 L N 0.731 122.029 121.223 0.125 0.000 2.275 272 L HA 0.001 4.340 4.340 -0.002 0.000 0.215 272 L C 2.150 179.162 176.870 0.236 0.000 1.119 272 L CA 1.411 56.375 54.840 0.208 0.000 0.790 272 L CB -0.646 41.484 42.059 0.118 0.000 0.919 272 L HN 0.821 nan 8.230 nan 0.000 0.443 273 D N -0.536 119.935 120.400 0.118 0.000 2.328 273 D HA 0.048 4.687 4.640 -0.002 0.000 0.226 273 D C 1.321 177.667 176.300 0.076 0.000 1.066 273 D CA 0.683 54.739 54.000 0.093 0.000 0.861 273 D CB 0.277 41.091 40.800 0.024 0.000 0.912 273 D HN 0.225 nan 8.370 nan 0.000 0.521 274 G N 0.609 109.462 108.800 0.088 0.000 2.134 274 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.209 274 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.209 274 G C 0.091 175.022 174.900 0.052 0.000 0.993 274 G CA -0.171 44.966 45.100 0.062 0.000 0.669 274 G HN 0.552 nan 8.290 nan 0.000 0.519 275 R N 0.807 121.342 120.500 0.059 0.000 2.210 275 R HA 0.539 4.878 4.340 -0.002 0.000 0.338 275 R C 0.635 176.974 176.300 0.065 0.000 1.062 275 R CA -0.633 55.499 56.100 0.053 0.000 0.902 275 R CB 0.036 30.367 30.300 0.051 0.000 1.050 275 R HN 0.276 nan 8.270 nan 0.000 0.461 276 L N 4.712 125.969 121.223 0.057 0.000 2.426 276 L HA 0.272 4.611 4.340 -0.002 0.000 0.271 276 L C -0.181 176.731 176.870 0.070 0.000 1.169 276 L CA -0.392 54.486 54.840 0.063 0.000 0.836 276 L CB 1.188 43.275 42.059 0.047 0.000 1.112 276 L HN 0.357 nan 8.230 nan 0.000 0.465 277 V N 1.573 121.537 119.914 0.084 0.000 2.914 277 V HA 0.816 4.935 4.120 -0.002 0.000 0.314 277 V C 0.608 176.757 176.094 0.092 0.000 1.084 277 V CA 0.232 62.585 62.300 0.089 0.000 0.963 277 V CB 1.469 33.355 31.823 0.105 0.000 1.025 277 V HN 1.072 nan 8.190 nan 0.000 0.432 278 G N 3.316 112.167 108.800 0.085 0.000 2.528 278 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.262 278 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.262 278 G C 0.703 175.644 174.900 0.068 0.000 1.200 278 G CA 0.632 45.778 45.100 0.077 0.000 0.951 278 G HN 1.598 nan 8.290 nan 0.000 0.566 279 T N -1.735 112.862 114.554 0.071 0.000 3.163 279 T HA 0.437 4.786 4.350 -0.002 0.000 0.252 279 T C 0.938 175.687 174.700 0.081 0.000 1.056 279 T CA 1.174 63.318 62.100 0.073 0.000 0.947 279 T CB -0.100 68.819 68.868 0.085 0.000 1.016 279 T HN 0.826 nan 8.240 nan 0.000 0.554 280 T N 5.859 120.461 114.554 0.081 0.000 2.867 280 T HA 0.265 4.614 4.350 -0.002 0.000 0.297 280 T C -2.166 172.558 174.700 0.041 0.000 0.989 280 T CA -0.621 61.521 62.100 0.070 0.000 1.159 280 T CB 0.706 69.623 68.868 0.082 0.000 0.928 280 T HN 0.356 nan 8.240 nan 0.000 0.538 281 P HA 0.329 nan 4.420 nan 0.000 0.283 281 P C 0.860 178.121 177.300 -0.065 0.000 1.271 281 P CA -0.633 62.432 63.100 -0.058 0.000 0.841 281 P CB 1.194 32.838 31.700 -0.093 0.000 1.122 282 V N -0.206 119.636 119.914 -0.119 0.000 2.407 282 V HA -0.110 4.009 4.120 -0.002 0.000 0.248 282 V C 1.532 177.589 176.094 -0.061 0.000 1.055 282 V CA 2.014 64.269 62.300 -0.076 0.000 1.049 282 V CB -0.577 31.192 31.823 -0.091 0.000 0.662 282 V HN 0.685 nan 8.190 nan 0.000 0.455 283 S N -1.291 114.343 115.700 -0.111 0.000 2.501 283 S HA 0.381 4.850 4.470 -0.002 0.000 0.301 283 S C 0.344 174.968 174.600 0.040 0.000 1.096 283 S CA -0.703 57.484 58.200 -0.023 0.000 1.063 283 S CB 1.690 64.892 63.200 0.003 0.000 1.042 283 S HN 0.177 nan 8.310 nan 0.000 0.494 284 L N 5.015 126.269 121.223 0.052 0.000 2.261 284 L HA -0.033 4.306 4.340 -0.002 0.000 0.216 284 L C 2.421 179.345 176.870 0.090 0.000 1.114 284 L CA 2.307 57.181 54.840 0.056 0.000 0.777 284 L CB -0.696 41.384 42.059 0.035 0.000 0.910 284 L HN 0.889 nan 8.230 nan 0.000 0.440 285 S N -2.469 113.314 115.700 0.139 0.000 2.500 285 S HA -0.183 4.286 4.470 -0.002 0.000 0.239 285 S C 1.451 176.146 174.600 0.159 0.000 0.989 285 S CA 1.176 59.463 58.200 0.146 0.000 0.951 285 S CB -0.707 62.586 63.200 0.155 0.000 0.759 285 S HN 0.618 nan 8.310 nan 0.000 0.523 286 H N -0.219 118.859 119.070 0.014 0.000 2.705 286 H HA 0.476 5.031 4.556 -0.002 0.000 0.269 286 H C -0.033 175.290 175.328 -0.007 0.000 0.998 286 H CA -0.414 55.642 56.048 0.013 0.000 1.193 286 H CB 0.252 30.028 29.762 0.023 0.000 1.485 286 H HN 0.220 nan 8.280 nan 0.000 0.521 287 V N 1.244 121.214 119.914 0.094 0.000 2.488 287 V HA 0.351 4.470 4.120 -0.002 0.000 0.277 287 V C 0.808 176.866 176.094 -0.061 0.000 1.046 287 V CA 0.127 62.437 62.300 0.016 0.000 0.986 287 V CB 0.482 32.307 31.823 0.003 0.000 0.989 287 V HN 0.604 nan 8.190 nan 0.000 0.475 288 A N 4.258 127.006 122.820 -0.121 0.000 2.846 288 A HA -0.193 4.126 4.320 -0.002 0.000 0.287 288 A C 0.310 177.742 177.584 -0.253 0.000 1.469 288 A CA 1.197 53.078 52.037 -0.261 0.000 0.757 288 A CB -1.746 17.073 19.000 -0.302 0.000 1.033 288 A HN 0.745 nan 8.150 nan 0.000 0.516 289 K N -0.630 119.668 120.400 -0.170 0.000 2.340 289 K HA 0.847 5.166 4.320 -0.002 0.000 0.244 289 K C 0.054 176.596 176.600 -0.096 0.000 0.973 289 K CA -0.301 55.914 56.287 -0.119 0.000 0.828 289 K CB 2.131 34.599 32.500 -0.054 0.000 1.226 289 K HN 0.837 nan 8.250 nan 0.000 0.437 290 I N -1.552 118.994 120.570 -0.040 0.000 2.934 290 I HA 0.714 4.883 4.170 -0.002 0.000 0.306 290 I C -1.160 175.010 176.117 0.089 0.000 1.110 290 I CA -1.063 60.276 61.300 0.066 0.000 1.019 290 I CB 2.358 40.423 38.000 0.108 0.000 1.227 290 I HN 0.447 nan 8.210 nan 0.000 0.434 291 R N 2.437 123.007 120.500 0.117 0.000 2.604 291 R HA 0.877 5.216 4.340 -0.002 0.000 0.281 291 R C -0.945 175.424 176.300 0.114 0.000 1.020 291 R CA -0.011 56.158 56.100 0.115 0.000 0.899 291 R CB 2.043 32.402 30.300 0.099 0.000 1.205 291 R HN 1.229 nan 8.270 nan 0.000 0.450 292 G N 0.421 109.296 108.800 0.125 0.000 2.349 292 G HA2 0.321 4.280 3.960 -0.002 0.000 0.294 292 G HA3 0.321 4.280 3.960 -0.002 0.000 0.294 292 G C -1.618 173.356 174.900 0.124 0.000 1.380 292 G CA -0.639 44.524 45.100 0.105 0.000 0.811 292 G HN 0.460 nan 8.290 nan 0.000 0.519 293 T N 0.650 115.259 114.554 0.093 0.000 2.786 293 T HA 0.609 4.958 4.350 -0.002 0.000 0.283 293 T C 0.164 174.915 174.700 0.085 0.000 0.992 293 T CA -0.208 61.947 62.100 0.092 0.000 0.954 293 T CB 1.414 70.313 68.868 0.052 0.000 0.934 293 T HN 0.740 nan 8.240 nan 0.000 0.440 294 S N 2.346 118.122 115.700 0.127 0.000 2.562 294 S HA 0.227 4.696 4.470 -0.002 0.000 0.275 294 S C 1.004 175.639 174.600 0.058 0.000 1.281 294 S CA -0.776 57.467 58.200 0.073 0.000 1.045 294 S CB 0.193 63.440 63.200 0.078 0.000 0.962 294 S HN 0.763 nan 8.310 nan 0.000 0.503 295 N N 2.854 121.574 118.700 0.033 0.000 2.238 295 N HA 0.249 4.988 4.740 -0.002 0.000 0.222 295 N C 1.043 176.567 175.510 0.022 0.000 1.133 295 N CA 0.402 53.468 53.050 0.027 0.000 0.854 295 N CB 0.125 38.625 38.487 0.022 0.000 1.041 295 N HN 0.915 nan 8.380 nan 0.000 0.510 296 G N -1.116 107.696 108.800 0.020 0.000 2.241 296 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.244 296 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.244 296 G C 0.933 175.840 174.900 0.011 0.000 0.998 296 G CA 0.809 45.917 45.100 0.013 0.000 0.621 296 G HN 0.425 nan 8.290 nan 0.000 0.519 297 T N -0.757 113.806 114.554 0.014 0.000 3.085 297 T HA 0.475 4.824 4.350 -0.002 0.000 0.241 297 T C 0.853 175.567 174.700 0.024 0.000 0.988 297 T CA 1.368 63.480 62.100 0.020 0.000 1.117 297 T CB 0.550 69.430 68.868 0.020 0.000 0.978 297 T HN 1.412 nan 8.240 nan 0.000 0.454 298 V N -0.453 119.473 119.914 0.019 0.000 3.001 298 V HA 0.690 4.809 4.120 -0.002 0.000 0.314 298 V C -1.233 174.867 176.094 0.008 0.000 1.099 298 V CA -1.469 60.845 62.300 0.023 0.000 0.989 298 V CB 2.079 33.917 31.823 0.026 0.000 1.040 298 V HN 0.217 nan 8.190 nan 0.000 0.434 299 I N 2.491 123.065 120.570 0.007 0.000 2.330 299 I HA 0.405 4.574 4.170 -0.002 0.000 0.289 299 I C -0.293 175.842 176.117 0.030 0.000 1.001 299 I CA -0.198 61.105 61.300 0.004 0.000 1.193 299 I CB 1.121 39.093 38.000 -0.046 0.000 1.345 299 I HN 0.730 nan 8.210 nan 0.000 0.461 300 N N 7.072 125.793 118.700 0.035 0.000 2.408 300 N HA 0.413 5.152 4.740 -0.002 0.000 0.257 300 N C -0.848 174.690 175.510 0.047 0.000 1.064 300 N CA -0.417 52.655 53.050 0.036 0.000 0.952 300 N CB 0.967 39.474 38.487 0.033 0.000 1.093 300 N HN 0.412 nan 8.380 nan 0.000 0.490 301 L N 1.541 122.789 121.223 0.043 0.000 2.375 301 L HA 0.484 4.823 4.340 -0.002 0.000 0.271 301 L C 0.971 177.871 176.870 0.050 0.000 1.107 301 L CA -0.420 54.446 54.840 0.043 0.000 0.806 301 L CB 0.998 43.047 42.059 -0.017 0.000 1.146 301 L HN 0.604 nan 8.230 nan 0.000 0.447 302 T N -2.504 112.078 114.554 0.046 0.000 0.000 302 T HA 0.448 4.797 4.350 -0.002 0.000 0.000 302 T C -0.276 174.443 174.700 0.032 0.000 0.000 302 T CA -1.103 61.027 62.100 0.050 0.000 0.000 302 T CB 1.542 70.436 68.868 0.043 0.000 0.000 302 T HN 0.343 nan 8.240 nan 0.000 0.000 303 E N 0.213 120.441 120.200 0.047 0.000 2.410 303 E HA 0.112 4.461 4.350 -0.002 0.000 0.255 303 E C 1.145 177.770 176.600 0.042 0.000 1.194 303 E CA -0.401 56.026 56.400 0.045 0.000 0.955 303 E CB 0.642 30.384 29.700 0.069 0.000 0.988 303 E HN 0.589 nan 8.360 nan 0.000 0.461 304 L N 1.950 123.194 121.223 0.035 0.000 2.127 304 L HA -0.210 4.129 4.340 -0.002 0.000 0.211 304 L C 1.415 178.284 176.870 -0.002 0.000 1.089 304 L CA 2.224 57.062 54.840 -0.004 0.000 0.757 304 L CB -0.527 41.459 42.059 -0.121 0.000 0.899 304 L HN 0.522 nan 8.230 nan 0.000 0.434 305 D N -1.822 118.578 120.400 0.001 0.000 2.328 305 D HA 0.152 4.791 4.640 -0.002 0.000 0.226 305 D C 1.608 177.903 176.300 -0.008 0.000 1.066 305 D CA 0.692 54.684 54.000 -0.014 0.000 0.861 305 D CB -0.147 40.655 40.800 0.002 0.000 0.912 305 D HN 0.405 nan 8.370 nan 0.000 0.521 306 G N -0.433 108.377 108.800 0.016 0.000 2.213 306 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.236 306 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.236 306 G C 0.510 175.422 174.900 0.020 0.000 0.991 306 G CA 0.182 45.293 45.100 0.020 0.000 0.629 306 G HN 0.451 nan 8.290 nan 0.000 0.517 307 T N 3.862 118.429 114.554 0.022 0.000 2.934 307 T HA 0.406 4.755 4.350 -0.002 0.000 0.306 307 T C -1.900 172.802 174.700 0.003 0.000 1.042 307 T CA 0.196 62.309 62.100 0.022 0.000 1.145 307 T CB 1.094 69.984 68.868 0.036 0.000 0.982 307 T HN 0.165 nan 8.240 nan 0.000 0.544 308 P HA 0.163 nan 4.420 nan 0.000 0.266 308 P C -0.868 176.263 177.300 -0.282 0.000 1.195 308 P CA -0.281 62.730 63.100 -0.149 0.000 0.768 308 P CB 0.300 31.901 31.700 -0.164 0.000 0.838 309 F N 3.699 123.375 119.950 -0.457 0.000 2.443 309 F HA 0.461 4.987 4.527 -0.001 0.000 0.335 309 F C -0.368 175.046 175.800 -0.644 0.000 1.104 309 F CA -0.438 57.281 58.000 -0.468 0.000 1.013 309 F CB 1.040 39.889 39.000 -0.252 0.000 1.136 309 F HN 0.385 nan 8.300 nan 0.000 0.470 310 H N 5.493 123.808 119.070 -1.259 0.000 2.690 310 H HA 0.332 4.887 4.556 -0.002 0.000 0.368 310 H C -2.089 172.411 175.328 -1.380 0.000 1.150 310 H CA -1.933 53.499 56.048 -1.026 0.000 1.174 310 H CB 1.686 31.089 29.762 -0.599 0.000 1.684 310 H HN 0.322 nan 8.280 nan 0.000 0.538 311 P HA -0.224 nan 4.420 nan 0.000 0.216 311 P C 1.215 178.455 177.300 -0.100 0.000 1.150 311 P CA 1.309 64.079 63.100 -0.549 0.000 0.843 311 P CB -0.043 31.414 31.700 -0.405 0.000 0.787 312 F N 0.118 120.039 119.950 -0.047 0.000 2.307 312 F HA -0.077 4.449 4.527 -0.001 0.000 0.301 312 F C 1.549 177.290 175.800 -0.098 0.000 1.076 312 F CA 0.988 58.968 58.000 -0.032 0.000 1.383 312 F CB -1.500 37.448 39.000 -0.086 0.000 1.055 312 F HN -0.032 nan 8.300 nan 0.000 0.526 313 E N 0.779 120.584 120.200 -0.659 0.000 2.216 313 E HA 0.302 4.651 4.350 -0.002 0.000 0.192 313 E C 1.265 177.890 176.600 0.042 0.000 0.988 313 E CA 0.570 56.743 56.400 -0.378 0.000 0.834 313 E CB -0.088 29.305 29.700 -0.512 0.000 0.772 313 E HN 0.610 nan 8.360 nan 0.000 0.479 314 G N -0.159 108.786 108.800 0.242 0.000 2.343 314 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.289 314 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.289 314 G C -2.606 172.543 174.900 0.415 0.000 1.295 314 G CA -0.684 44.607 45.100 0.319 0.000 0.869 314 G HN -0.254 nan 8.290 nan 0.000 0.522 315 P HA 0.342 nan 4.420 nan 0.000 0.229 315 P C 0.543 177.756 177.300 -0.145 0.000 1.160 315 P CA 1.727 64.725 63.100 -0.168 0.000 0.777 315 P CB 0.604 31.822 31.700 -0.803 0.000 0.814 316 A N -1.552 121.146 122.820 -0.202 0.000 2.544 316 A HA 0.601 4.920 4.320 -0.002 0.000 0.291 316 A C -3.168 173.899 177.584 -0.861 0.000 1.055 316 A CA -1.397 50.256 52.037 -0.640 0.000 0.651 316 A CB 0.146 18.765 19.000 -0.636 0.000 1.296 316 A HN -0.268 nan 8.150 nan 0.000 0.431 317 P HA 0.210 nan 4.420 nan 0.000 0.269 317 P C -0.093 177.117 177.300 -0.151 0.000 1.217 317 P CA -0.181 62.491 63.100 -0.713 0.000 0.783 317 P CB 0.205 31.609 31.700 -0.494 0.000 0.898 318 I N 1.300 121.863 120.570 -0.012 0.000 2.826 318 I HA -0.041 4.128 4.170 -0.002 0.000 0.295 318 I C 1.871 178.059 176.117 0.118 0.000 1.213 318 I CA 1.622 62.967 61.300 0.075 0.000 1.436 318 I CB -1.258 36.804 38.000 0.104 0.000 1.348 318 I HN 0.826 nan 8.210 nan 0.000 0.570 319 G N 6.009 114.883 108.800 0.123 0.000 2.205 319 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.261 319 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.261 319 G C 0.381 175.339 174.900 0.096 0.000 0.980 319 G CA -0.036 45.132 45.100 0.114 0.000 0.632 319 G HN 0.549 nan 8.290 nan 0.000 0.533 320 F N 3.031 122.975 119.950 -0.010 0.000 2.602 320 F HA 0.461 4.987 4.527 -0.001 0.000 0.367 320 F C -1.341 174.450 175.800 -0.014 0.000 1.126 320 F CA -1.086 56.914 58.000 -0.000 0.000 1.321 320 F CB 0.602 39.627 39.000 0.042 0.000 1.094 320 F HN 0.000 nan 8.300 nan 0.000 0.594 321 P HA 0.003 nan 4.420 nan 0.000 0.266 321 P C -0.694 176.515 177.300 -0.152 0.000 1.195 321 P CA 0.345 63.045 63.100 -0.666 0.000 0.768 321 P CB 0.471 31.176 31.700 -1.658 0.000 0.838 322 D N 1.833 122.206 120.400 -0.044 0.000 2.571 322 D HA 0.076 4.715 4.640 -0.002 0.000 0.239 322 D C -0.497 175.878 176.300 0.124 0.000 1.267 322 D CA -0.073 54.062 54.000 0.226 0.000 0.823 322 D CB -0.511 40.469 40.800 0.300 0.000 1.056 322 D HN 0.044 nan 8.370 nan 0.000 0.494 323 L N 1.768 123.026 121.223 0.059 0.000 2.312 323 L HA 0.507 4.846 4.340 -0.002 0.000 0.287 323 L C 1.318 178.334 176.870 0.243 0.000 1.091 323 L CA -0.148 54.731 54.840 0.064 0.000 0.846 323 L CB 1.057 43.078 42.059 -0.063 0.000 1.219 323 L HN 0.091 nan 8.230 nan 0.000 0.439 324 G N 1.382 110.233 108.800 0.086 0.000 2.621 324 G HA2 0.431 4.390 3.960 -0.002 0.000 0.271 324 G HA3 0.431 4.390 3.960 -0.002 0.000 0.271 324 G C 0.750 175.620 174.900 -0.051 0.000 1.236 324 G CA -0.087 45.013 45.100 0.001 0.000 0.958 324 G HN 1.003 nan 8.290 nan 0.000 0.512 325 G N -2.444 106.294 108.800 -0.103 0.000 2.221 325 G HA2 0.053 4.012 3.960 -0.002 0.000 0.265 325 G HA3 0.053 4.012 3.960 -0.002 0.000 0.265 325 G C 0.387 175.196 174.900 -0.152 0.000 1.041 325 G CA 0.819 45.857 45.100 -0.103 0.000 0.807 325 G HN 2.225 nan 8.290 nan 0.000 0.502 326 C N -2.692 116.484 119.300 -0.208 0.000 3.253 326 C HA 0.678 5.137 4.460 -0.002 0.000 0.342 326 C C -0.540 174.229 174.990 -0.368 0.000 1.306 326 C CA -1.442 57.432 59.018 -0.239 0.000 1.207 326 C CB 1.339 28.957 27.740 -0.203 0.000 1.479 326 C HN 0.249 nan 8.230 nan 0.000 0.469 327 D N 1.078 121.263 120.400 -0.358 0.000 2.255 327 D HA 0.549 5.188 4.640 -0.002 0.000 0.249 327 D C -0.493 175.487 176.300 -0.534 0.000 1.078 327 D CA 0.335 54.014 54.000 -0.534 0.000 0.896 327 D CB 0.624 41.166 40.800 -0.430 0.000 1.194 327 D HN 0.574 nan 8.370 nan 0.000 0.429 328 W N 0.731 121.537 121.300 -0.823 0.000 2.448 328 W HA 0.327 4.986 4.660 -0.002 0.000 0.339 328 W C -0.015 175.679 176.519 -1.375 0.000 1.124 328 W CA -0.561 56.259 57.345 -0.875 0.000 1.262 328 W CB 0.022 29.107 29.460 -0.625 0.000 1.251 328 W HN 0.335 nan 8.180 nan 0.000 0.597 329 H N 1.739 120.520 119.070 -0.482 0.000 2.860 329 H HA 0.443 4.998 4.556 -0.001 0.000 0.312 329 H C -0.362 174.747 175.328 -0.366 0.000 0.995 329 H CA -0.405 55.257 56.048 -0.642 0.000 1.311 329 H CB 1.064 29.929 29.762 -1.495 0.000 1.478 329 H HN 0.086 nan 8.280 nan 0.000 0.508 330 I N 2.339 122.821 120.570 -0.147 0.000 2.359 330 I HA 0.131 4.300 4.170 -0.002 0.000 0.294 330 I C 0.035 176.183 176.117 0.051 0.000 0.987 330 I CA -0.693 60.579 61.300 -0.048 0.000 1.225 330 I CB 1.170 39.174 38.000 0.007 0.000 1.366 330 I HN 0.540 nan 8.210 nan 0.000 0.466 331 N N 7.648 126.376 118.700 0.047 0.000 2.408 331 N HA 0.281 5.020 4.740 -0.002 0.000 0.257 331 N C -0.893 174.645 175.510 0.046 0.000 1.064 331 N CA -0.191 52.899 53.050 0.068 0.000 0.952 331 N CB 0.660 39.189 38.487 0.070 0.000 1.093 331 N HN 0.351 nan 8.380 nan 0.000 0.490 332 M N 2.368 121.995 119.600 0.046 0.000 2.180 332 M HA 0.308 4.787 4.480 -0.002 0.000 0.350 332 M C 0.095 176.456 176.300 0.102 0.000 1.125 332 M CA -0.534 54.793 55.300 0.045 0.000 1.031 332 M CB 0.704 33.235 32.600 -0.115 0.000 1.623 332 M HN 0.587 nan 8.290 nan 0.000 0.451 333 T N 0.921 115.525 114.554 0.083 0.000 2.888 333 T HA 0.778 5.127 4.350 -0.002 0.000 0.288 333 T C -0.612 174.044 174.700 -0.073 0.000 1.063 333 T CA -0.936 61.166 62.100 0.005 0.000 1.010 333 T CB 2.435 71.245 68.868 -0.097 0.000 1.214 333 T HN 0.631 nan 8.240 nan 0.000 0.533 334 Q N -0.288 119.404 119.800 -0.179 0.000 2.389 334 Q HA 0.482 4.821 4.340 -0.002 0.000 0.277 334 Q C -1.565 174.250 176.000 -0.308 0.000 1.082 334 Q CA -0.776 54.887 55.803 -0.233 0.000 0.810 334 Q CB 2.413 31.102 28.738 -0.081 0.000 1.374 334 Q HN 0.613 nan 8.270 nan 0.000 0.422 335 F N 0.963 120.920 119.950 0.011 0.000 2.438 335 F HA 0.377 4.903 4.527 -0.002 0.000 0.360 335 F C 1.358 177.117 175.800 -0.068 0.000 1.118 335 F CA 0.702 58.691 58.000 -0.018 0.000 1.164 335 F CB 0.752 39.739 39.000 -0.022 0.000 1.131 335 F HN 0.903 nan 8.300 nan 0.000 0.527 336 G N 1.572 110.384 108.800 0.020 0.000 2.176 336 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.232 336 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.232 336 G C -0.177 174.445 174.900 -0.465 0.000 0.986 336 G CA -0.569 44.416 45.100 -0.192 0.000 0.643 336 G HN 0.660 nan 8.290 nan 0.000 0.522 337 H N -0.105 118.951 119.070 -0.023 0.000 2.821 337 H HA 0.623 5.178 4.556 -0.002 0.000 0.373 337 H C -0.099 175.211 175.328 -0.031 0.000 1.165 337 H CA -0.047 55.981 56.048 -0.032 0.000 1.154 337 H CB 1.797 31.525 29.762 -0.057 0.000 1.765 337 H HN 0.161 nan 8.280 nan 0.000 0.549 338 S N 0.535 116.304 115.700 0.115 0.000 2.634 338 S HA 0.361 4.830 4.470 -0.002 0.000 0.261 338 S C -0.200 174.437 174.600 0.061 0.000 1.271 338 S CA -0.319 57.918 58.200 0.062 0.000 0.985 338 S CB 0.682 63.913 63.200 0.050 0.000 0.968 338 S HN 0.772 nan 8.310 nan 0.000 0.568 339 S N 0.098 115.823 115.700 0.042 0.000 3.425 339 S HA -0.081 4.388 4.470 -0.002 0.000 0.815 339 S C -0.780 173.849 174.600 0.048 0.000 1.102 339 S CA -0.249 57.978 58.200 0.044 0.000 1.114 339 S CB -0.565 62.666 63.200 0.051 0.000 0.716 339 S HN 0.884 nan 8.310 nan 0.000 0.321 340 Q N -0.668 119.163 119.800 0.051 0.000 2.433 340 Q HA 0.872 5.211 4.340 -0.002 0.000 0.279 340 Q C -1.278 174.763 176.000 0.068 0.000 1.105 340 Q CA -0.976 54.863 55.803 0.060 0.000 0.815 340 Q CB 2.253 31.020 28.738 0.048 0.000 1.403 340 Q HN 0.633 nan 8.270 nan 0.000 0.435 341 T N 1.169 115.763 114.554 0.067 0.000 2.921 341 T HA 0.207 4.556 4.350 -0.002 0.000 0.297 341 T C -1.201 173.538 174.700 0.066 0.000 1.013 341 T CA -0.677 61.456 62.100 0.054 0.000 0.990 341 T CB 1.679 70.556 68.868 0.016 0.000 1.023 341 T HN 0.613 nan 8.240 nan 0.000 0.447 342 Q N 2.562 122.422 119.800 0.100 0.000 2.293 342 Q HA 0.234 4.573 4.340 -0.002 0.000 0.263 342 Q C -1.391 174.701 176.000 0.153 0.000 1.002 342 Q CA -0.506 55.382 55.803 0.141 0.000 0.910 342 Q CB 0.374 29.228 28.738 0.194 0.000 1.185 342 Q HN 0.668 nan 8.270 nan 0.000 0.401 343 Y N 5.287 125.573 120.300 -0.023 0.000 2.353 343 Y HA 0.257 4.805 4.550 -0.002 0.000 0.340 343 Y C -1.185 174.688 175.900 -0.045 0.000 0.972 343 Y CA -1.447 56.620 58.100 -0.055 0.000 1.157 343 Y CB 0.866 39.266 38.460 -0.100 0.000 1.157 343 Y HN 0.572 nan 8.280 nan 0.000 0.495 344 D N 6.228 126.566 120.400 -0.103 0.000 2.313 344 D HA 0.304 4.943 4.640 -0.002 0.000 0.239 344 D C -0.812 175.180 176.300 -0.513 0.000 1.142 344 D CA -0.024 53.820 54.000 -0.260 0.000 0.847 344 D CB 1.912 42.707 40.800 -0.008 0.000 1.082 344 D HN 0.286 nan 8.370 nan 0.000 0.480 345 V N 2.501 121.996 119.914 -0.699 0.000 2.350 345 V HA 0.123 4.242 4.120 -0.002 0.000 0.285 345 V C 0.005 175.671 176.094 -0.713 0.000 1.014 345 V CA -0.936 60.946 62.300 -0.698 0.000 0.831 345 V CB 1.653 33.053 31.823 -0.705 0.000 1.000 345 V HN 0.364 nan 8.190 nan 0.000 0.433 346 D N 3.627 123.709 120.400 -0.530 0.000 2.295 346 D HA 0.176 4.815 4.640 -0.002 0.000 0.248 346 D C 1.256 177.106 176.300 -0.751 0.000 1.154 346 D CA -0.034 53.649 54.000 -0.529 0.000 0.857 346 D CB 1.984 42.632 40.800 -0.255 0.000 1.117 346 D HN 0.671 nan 8.370 nan 0.000 0.468 347 T N -0.502 113.406 114.554 -1.076 0.000 3.144 347 T HA -0.029 4.320 4.350 -0.002 0.000 0.249 347 T C 1.438 175.630 174.700 -0.847 0.000 1.089 347 T CA 0.686 61.787 62.100 -1.665 0.000 0.989 347 T CB -0.286 67.450 68.868 -1.886 0.000 0.992 347 T HN 0.396 nan 8.240 nan 0.000 0.540 348 T N -0.930 113.354 114.554 -0.451 0.000 3.051 348 T HA 0.251 4.600 4.350 -0.002 0.000 0.255 348 T C -1.132 173.504 174.700 -0.107 0.000 1.085 348 T CA -0.440 61.531 62.100 -0.214 0.000 1.109 348 T CB -0.898 67.887 68.868 -0.138 0.000 0.921 348 T HN 0.385 nan 8.240 nan 0.000 0.488 349 P HA 0.342 nan 4.420 nan 0.000 0.276 349 P C -0.221 177.098 177.300 0.030 0.000 1.261 349 P CA -0.242 62.836 63.100 -0.038 0.000 0.800 349 P CB 0.835 32.518 31.700 -0.028 0.000 1.066 350 D N -0.528 119.881 120.400 0.015 0.000 2.310 350 D HA -0.097 4.542 4.640 -0.002 0.000 0.212 350 D C 1.625 177.959 176.300 0.056 0.000 0.965 350 D CA 1.519 55.539 54.000 0.034 0.000 0.879 350 D CB -0.620 40.188 40.800 0.013 0.000 0.921 350 D HN 0.525 nan 8.370 nan 0.000 0.510 351 T N -2.201 112.394 114.554 0.069 0.000 3.113 351 T HA -0.033 4.316 4.350 -0.002 0.000 0.256 351 T C 0.674 175.442 174.700 0.114 0.000 1.131 351 T CA -0.376 61.770 62.100 0.076 0.000 1.074 351 T CB -0.481 68.431 68.868 0.073 0.000 0.944 351 T HN -0.002 nan 8.240 nan 0.000 0.516 352 F N 2.951 122.896 119.950 -0.009 0.000 2.451 352 F HA 0.518 5.044 4.527 -0.002 0.000 0.356 352 F C -0.536 175.272 175.800 0.013 0.000 1.178 352 F CA -1.279 56.717 58.000 -0.008 0.000 1.210 352 F CB 0.472 39.425 39.000 -0.078 0.000 1.504 352 F HN -0.124 nan 8.300 nan 0.000 0.598 353 V N 8.641 128.391 119.914 -0.273 0.000 2.468 353 V HA 0.176 4.295 4.120 -0.002 0.000 0.256 353 V C -1.610 174.332 176.094 -0.254 0.000 0.998 353 V CA -0.847 61.346 62.300 -0.179 0.000 1.114 353 V CB 0.490 32.294 31.823 -0.032 0.000 1.378 353 V HN 0.501 nan 8.190 nan 0.000 0.573 354 P HA -0.190 nan 4.420 nan 0.000 0.220 354 P C 1.414 178.600 177.300 -0.190 0.000 1.148 354 P CA 1.351 64.148 63.100 -0.505 0.000 0.803 354 P CB 0.375 31.455 31.700 -1.033 0.000 0.782 355 H N 0.582 119.602 119.070 -0.083 0.000 2.457 355 H HA -0.027 4.528 4.556 -0.002 0.000 0.297 355 H C 1.546 176.972 175.328 0.163 0.000 1.092 355 H CA 1.301 57.405 56.048 0.092 0.000 1.309 355 H CB -0.858 28.934 29.762 0.050 0.000 1.382 355 H HN 0.055 nan 8.280 nan 0.000 0.535 356 L N -0.809 120.361 121.223 -0.088 0.000 2.653 356 L HA 0.274 4.613 4.340 -0.002 0.000 0.231 356 L C 1.354 178.208 176.870 -0.026 0.000 1.153 356 L CA 0.354 55.117 54.840 -0.130 0.000 0.933 356 L CB 0.269 42.289 42.059 -0.065 0.000 1.175 356 L HN 0.588 nan 8.230 nan 0.000 0.473 357 G N 0.327 109.157 108.800 0.049 0.000 2.136 357 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.242 357 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.242 357 G C 0.134 175.031 174.900 -0.005 0.000 0.989 357 G CA 0.394 45.543 45.100 0.082 0.000 0.682 357 G HN 0.360 nan 8.290 nan 0.000 0.522 358 S N -0.199 115.467 115.700 -0.055 0.000 2.619 358 S HA 0.775 5.244 4.470 -0.002 0.000 0.280 358 S C -0.306 174.251 174.600 -0.072 0.000 1.150 358 S CA -0.215 57.964 58.200 -0.036 0.000 0.978 358 S CB 0.930 64.121 63.200 -0.015 0.000 1.041 358 S HN 1.330 nan 8.310 nan 0.000 0.485 359 I N 2.137 122.704 120.570 -0.005 0.000 2.828 359 I HA 0.572 4.741 4.170 -0.002 0.000 0.302 359 I C -0.166 176.034 176.117 0.139 0.000 1.101 359 I CA -1.131 60.204 61.300 0.059 0.000 1.031 359 I CB 2.005 40.093 38.000 0.147 0.000 1.231 359 I HN 0.609 nan 8.210 nan 0.000 0.427 360 Q N 3.991 123.901 119.800 0.184 0.000 2.349 360 Q HA 0.120 4.459 4.340 -0.002 0.000 0.287 360 Q C 0.536 176.649 176.000 0.187 0.000 1.044 360 Q CA 0.514 56.410 55.803 0.155 0.000 0.918 360 Q CB 1.426 30.247 28.738 0.139 0.000 1.242 360 Q HN 0.913 nan 8.270 nan 0.000 0.405 361 A N 3.674 126.543 122.820 0.081 0.000 2.014 361 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 361 A C 0.986 178.618 177.584 0.080 0.000 1.163 361 A CA 0.875 52.903 52.037 -0.015 0.000 0.652 361 A CB -0.433 18.540 19.000 -0.044 0.000 0.808 361 A HN 0.995 nan 8.150 nan 0.000 0.449 362 N N -1.576 117.203 118.700 0.132 0.000 2.699 362 N HA -0.196 4.543 4.740 -0.002 0.000 0.256 362 N C 0.786 176.352 175.510 0.094 0.000 0.993 362 N CA 1.758 54.886 53.050 0.131 0.000 0.759 362 N CB -1.600 36.994 38.487 0.178 0.000 0.906 362 N HN 1.470 nan 8.380 nan 0.000 0.541 363 G N -1.285 107.542 108.800 0.046 0.000 2.176 363 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.253 363 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.253 363 G C 0.181 175.077 174.900 -0.006 0.000 0.979 363 G CA 0.167 45.283 45.100 0.026 0.000 0.641 363 G HN 0.468 nan 8.290 nan 0.000 0.530 364 I N 2.677 123.210 120.570 -0.062 0.000 2.581 364 I HA 0.318 4.487 4.170 -0.002 0.000 0.285 364 I C 1.655 177.728 176.117 -0.072 0.000 1.129 364 I CA 0.266 61.467 61.300 -0.164 0.000 1.397 364 I CB -0.085 37.646 38.000 -0.448 0.000 1.399 364 I HN 0.196 nan 8.210 nan 0.000 0.537 365 G N 5.222 114.026 108.800 0.007 0.000 2.614 365 G HA2 0.153 4.112 3.960 -0.002 0.000 0.239 365 G HA3 0.153 4.112 3.960 -0.002 0.000 0.239 365 G C 0.189 175.167 174.900 0.131 0.000 1.240 365 G CA -0.431 44.707 45.100 0.064 0.000 0.842 365 G HN 0.668 nan 8.290 nan 0.000 0.584 366 S N -0.405 115.339 115.700 0.074 0.000 2.558 366 S HA 0.478 4.947 4.470 -0.002 0.000 0.291 366 S C 0.793 175.416 174.600 0.039 0.000 1.306 366 S CA 0.679 58.917 58.200 0.064 0.000 1.056 366 S CB 0.627 63.840 63.200 0.021 0.000 0.836 366 S HN 1.726 nan 8.310 nan 0.000 0.504 367 G N 2.124 110.932 108.800 0.014 0.000 2.361 367 G HA2 0.080 4.039 3.960 -0.002 0.000 0.305 367 G HA3 0.080 4.039 3.960 -0.002 0.000 0.305 367 G C -1.522 173.237 174.900 -0.236 0.000 1.367 367 G CA -1.006 43.976 45.100 -0.198 0.000 0.951 367 G HN 0.640 nan 8.290 nan 0.000 0.615 368 N N -0.282 118.218 118.700 -0.334 0.000 2.456 368 N HA 0.668 5.407 4.740 -0.002 0.000 0.288 368 N C -1.325 173.955 175.510 -0.383 0.000 1.059 368 N CA -0.131 52.812 53.050 -0.178 0.000 0.946 368 N CB 1.124 39.593 38.487 -0.031 0.000 1.150 368 N HN 0.437 nan 8.380 nan 0.000 0.479 369 Y N 0.607 120.915 120.300 0.012 0.000 2.553 369 Y HA 0.416 4.965 4.550 -0.002 0.000 0.347 369 Y C -0.115 175.786 175.900 0.001 0.000 1.019 369 Y CA -0.950 57.136 58.100 -0.022 0.000 1.032 369 Y CB 1.765 40.190 38.460 -0.057 0.000 1.284 369 Y HN 0.135 nan 8.280 nan 0.000 0.466 370 V N 1.696 121.679 119.914 0.115 0.000 2.547 370 V HA 0.941 5.061 4.120 -0.002 0.000 0.299 370 V C -0.329 175.797 176.094 0.053 0.000 1.040 370 V CA -0.214 62.132 62.300 0.077 0.000 0.913 370 V CB 1.297 33.139 31.823 0.031 0.000 0.992 370 V HN 0.880 nan 8.190 nan 0.000 0.449 371 G N 3.886 112.712 108.800 0.045 0.000 2.524 371 G HA2 0.643 4.602 3.960 -0.002 0.000 0.310 371 G HA3 0.643 4.602 3.960 -0.002 0.000 0.310 371 G C -1.681 173.206 174.900 -0.021 0.000 1.279 371 G CA -0.494 44.621 45.100 0.025 0.000 0.974 371 G HN 1.078 nan 8.290 nan 0.000 0.484 372 V N 3.027 122.920 119.914 -0.035 0.000 2.709 372 V HA 0.624 4.743 4.120 -0.002 0.000 0.308 372 V C -0.494 175.537 176.094 -0.104 0.000 1.062 372 V CA -1.028 61.225 62.300 -0.077 0.000 0.901 372 V CB 1.712 33.505 31.823 -0.049 0.000 1.003 372 V HN 0.861 nan 8.190 nan 0.000 0.425 373 L N 5.503 126.609 121.223 -0.196 0.000 2.513 373 L HA 0.289 4.628 4.340 -0.002 0.000 0.272 373 L C 1.162 177.968 176.870 -0.108 0.000 1.187 373 L CA 1.703 56.399 54.840 -0.239 0.000 0.895 373 L CB 1.329 43.146 42.059 -0.403 0.000 1.147 373 L HN 0.866 nan 8.230 nan 0.000 0.483 374 S N 5.235 120.912 115.700 -0.038 0.000 2.748 374 S HA 0.306 4.775 4.470 -0.002 0.000 0.241 374 S C -0.342 174.419 174.600 0.269 0.000 1.064 374 S CA 0.070 58.346 58.200 0.126 0.000 0.892 374 S CB 0.133 63.479 63.200 0.242 0.000 0.810 374 S HN 0.754 nan 8.310 nan 0.000 0.555 375 W N 1.514 122.844 121.300 0.050 0.000 3.025 375 W HA 0.629 5.288 4.660 -0.001 0.000 0.343 375 W C -1.519 175.108 176.519 0.179 0.000 1.246 375 W CA -1.398 56.003 57.345 0.094 0.000 1.178 375 W CB 0.241 29.753 29.460 0.087 0.000 1.463 375 W HN 0.201 nan 8.180 nan 0.000 0.578 376 I N 0.621 121.385 120.570 0.324 0.000 3.108 376 I HA 0.901 5.070 4.170 -0.002 0.000 0.312 376 I C -0.367 175.923 176.117 0.288 0.000 1.095 376 I CA -0.868 60.492 61.300 0.099 0.000 1.000 376 I CB 2.247 40.203 38.000 -0.074 0.000 1.229 376 I HN 0.547 nan 8.210 nan 0.000 0.454 377 S N 1.354 117.113 115.700 0.100 0.000 2.656 377 S HA 0.712 5.181 4.470 -0.002 0.000 0.273 377 S C -3.145 171.438 174.600 -0.028 0.000 1.168 377 S CA -1.393 56.918 58.200 0.185 0.000 0.817 377 S CB 1.287 64.693 63.200 0.343 0.000 1.146 377 S HN 0.544 nan 8.310 nan 0.000 0.475 378 P HA 0.301 nan 4.420 nan 0.000 0.267 378 P C -2.595 174.641 177.300 -0.106 0.000 1.200 378 P CA -0.681 62.390 63.100 -0.048 0.000 0.772 378 P CB -0.597 31.112 31.700 0.014 0.000 0.855 379 P HA 0.036 nan 4.420 nan 0.000 0.267 379 P C 0.552 177.731 177.300 -0.203 0.000 1.200 379 P CA 0.496 63.480 63.100 -0.194 0.000 0.772 379 P CB 0.276 31.873 31.700 -0.172 0.000 0.855 380 S N 0.322 115.861 115.700 -0.267 0.000 2.402 380 S HA -0.079 4.390 4.470 -0.002 0.000 0.229 380 S C 0.205 174.374 174.600 -0.719 0.000 1.021 380 S CA 1.224 59.170 58.200 -0.422 0.000 0.974 380 S CB -0.572 62.393 63.200 -0.391 0.000 0.800 380 S HN 0.616 nan 8.310 nan 0.000 0.484 381 H N -0.745 118.254 119.070 -0.118 0.000 2.894 381 H HA 0.401 4.956 4.556 -0.001 0.000 0.367 381 H C -2.918 172.348 175.328 -0.102 0.000 1.144 381 H CA -1.804 54.187 56.048 -0.096 0.000 1.180 381 H CB 0.999 30.705 29.762 -0.094 0.000 1.758 381 H HN -0.052 nan 8.280 nan 0.000 0.541 382 P HA -0.013 nan 4.420 nan 0.000 0.268 382 P C -0.059 177.233 177.300 -0.013 0.000 1.205 382 P CA -0.134 62.995 63.100 0.048 0.000 0.771 382 P CB 0.731 32.442 31.700 0.018 0.000 0.858 383 S N 2.215 117.910 115.700 -0.009 0.000 2.593 383 S HA 0.242 4.711 4.470 -0.002 0.000 0.300 383 S C 1.540 176.120 174.600 -0.032 0.000 1.267 383 S CA 1.121 59.290 58.200 -0.052 0.000 1.065 383 S CB -1.137 62.051 63.200 -0.020 0.000 0.807 383 S HN 0.910 nan 8.310 nan 0.000 0.499 384 G N 3.502 112.278 108.800 -0.040 0.000 2.162 384 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.260 384 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.260 384 G C 0.286 175.178 174.900 -0.014 0.000 0.976 384 G CA 0.350 45.438 45.100 -0.019 0.000 0.655 384 G HN 0.915 nan 8.290 nan 0.000 0.533 385 S N 1.064 116.749 115.700 -0.026 0.000 2.568 385 S HA 0.384 4.853 4.470 -0.002 0.000 0.282 385 S C 0.774 175.365 174.600 -0.014 0.000 1.338 385 S CA -0.250 57.937 58.200 -0.022 0.000 1.045 385 S CB 0.838 64.014 63.200 -0.041 0.000 0.873 385 S HN 0.453 nan 8.310 nan 0.000 0.516 386 Q N 1.000 120.800 119.800 -0.001 0.000 2.317 386 Q HA 0.312 4.651 4.340 -0.002 0.000 0.229 386 Q C -0.242 175.750 176.000 -0.012 0.000 0.984 386 Q CA -0.394 55.419 55.803 0.017 0.000 0.911 386 Q CB 0.480 29.241 28.738 0.038 0.000 1.217 386 Q HN 0.426 nan 8.270 nan 0.000 0.501 387 V N 2.141 122.047 119.914 -0.013 0.000 2.455 387 V HA 0.039 4.158 4.120 -0.002 0.000 0.273 387 V C -0.099 175.970 176.094 -0.041 0.000 1.045 387 V CA 0.011 62.245 62.300 -0.109 0.000 0.976 387 V CB 0.816 32.459 31.823 -0.299 0.000 0.993 387 V HN 0.608 nan 8.190 nan 0.000 0.475 388 D N 4.757 125.130 120.400 -0.045 0.000 2.375 388 D HA 0.280 4.919 4.640 -0.002 0.000 0.259 388 D C 0.502 176.790 176.300 -0.020 0.000 1.235 388 D CA -0.366 53.659 54.000 0.042 0.000 0.924 388 D CB 1.109 41.962 40.800 0.088 0.000 1.143 388 D HN 0.392 nan 8.370 nan 0.000 0.529 389 L N 1.955 123.080 121.223 -0.163 0.000 2.599 389 L HA 0.130 4.469 4.340 -0.002 0.000 0.230 389 L C 1.075 177.698 176.870 -0.412 0.000 1.141 389 L CA 0.055 54.705 54.840 -0.317 0.000 0.877 389 L CB -0.054 41.754 42.059 -0.419 0.000 1.009 389 L HN 0.407 nan 8.230 nan 0.000 0.447 390 W N 0.660 121.965 121.300 0.009 0.000 2.800 390 W HA 0.007 4.666 4.660 -0.002 0.000 0.249 390 W C 1.145 177.787 176.519 0.205 0.000 1.294 390 W CA -0.125 57.295 57.345 0.126 0.000 1.402 390 W CB 0.008 29.471 29.460 0.004 0.000 1.126 390 W HN -0.051 nan 8.180 nan 0.000 0.652 391 K N 0.839 121.380 120.400 0.235 0.000 2.090 391 K HA 0.473 4.792 4.320 -0.002 0.000 0.249 391 K C 0.091 176.794 176.600 0.172 0.000 0.995 391 K CA -0.761 55.633 56.287 0.179 0.000 0.914 391 K CB 1.271 33.824 32.500 0.089 0.000 1.057 391 K HN -0.133 nan 8.250 nan 0.000 0.462 392 I N -1.462 119.213 120.570 0.174 0.000 2.750 392 I HA 0.540 4.709 4.170 -0.002 0.000 0.308 392 I C -2.450 173.692 176.117 0.041 0.000 1.016 392 I CA -2.820 58.584 61.300 0.174 0.000 1.098 392 I CB 1.669 39.857 38.000 0.314 0.000 1.279 392 I HN 0.392 nan 8.210 nan 0.000 0.454 393 P HA 0.105 nan 4.420 nan 0.000 0.276 393 P C -1.005 176.156 177.300 -0.230 0.000 1.261 393 P CA -0.410 62.552 63.100 -0.229 0.000 0.800 393 P CB 0.493 32.030 31.700 -0.271 0.000 1.066 394 N N 0.258 118.894 118.700 -0.107 0.000 2.508 394 N HA 0.040 4.779 4.740 -0.002 0.000 0.253 394 N C 0.374 175.989 175.510 0.176 0.000 1.145 394 N CA 0.030 53.107 53.050 0.044 0.000 0.973 394 N CB -0.804 37.707 38.487 0.040 0.000 1.305 394 N HN 0.235 nan 8.380 nan 0.000 0.506 395 Y N 0.916 121.333 120.300 0.195 0.000 2.439 395 Y HA 0.123 4.672 4.550 -0.002 0.000 0.292 395 Y C 1.873 177.804 175.900 0.051 0.000 1.130 395 Y CA 0.848 59.020 58.100 0.120 0.000 1.254 395 Y CB -0.097 38.406 38.460 0.072 0.000 1.000 395 Y HN 0.438 nan 8.280 nan 0.000 0.554 396 G N -0.943 107.983 108.800 0.210 0.000 2.557 396 G HA2 0.282 4.241 3.960 -0.002 0.000 0.302 396 G HA3 0.282 4.241 3.960 -0.002 0.000 0.302 396 G C 0.860 175.826 174.900 0.110 0.000 1.311 396 G CA 0.047 45.231 45.100 0.140 0.000 1.030 396 G HN 0.188 nan 8.290 nan 0.000 0.509 397 S N -1.561 114.194 115.700 0.092 0.000 2.453 397 S HA 0.111 4.580 4.470 -0.002 0.000 0.231 397 S C 1.135 175.767 174.600 0.053 0.000 1.005 397 S CA 0.977 59.217 58.200 0.066 0.000 0.949 397 S CB -0.378 62.855 63.200 0.056 0.000 0.774 397 S HN 1.316 nan 8.310 nan 0.000 0.510 398 S N -0.616 115.114 115.700 0.050 0.000 2.638 398 S HA 0.614 5.083 4.470 -0.002 0.000 0.274 398 S C 0.161 174.784 174.600 0.039 0.000 1.157 398 S CA -0.747 57.475 58.200 0.037 0.000 0.826 398 S CB 0.790 64.005 63.200 0.025 0.000 1.139 398 S HN 0.024 nan 8.310 nan 0.000 0.474 399 I N 1.602 122.191 120.570 0.032 0.000 2.756 399 I HA -0.032 4.137 4.170 -0.002 0.000 0.262 399 I C 2.111 178.243 176.117 0.025 0.000 1.225 399 I CA 1.971 63.292 61.300 0.034 0.000 1.472 399 I CB -0.400 37.616 38.000 0.028 0.000 1.094 399 I HN 0.954 nan 8.210 nan 0.000 0.454 400 T N -3.208 111.357 114.554 0.018 0.000 3.081 400 T HA 0.098 4.447 4.350 -0.002 0.000 0.250 400 T C 0.921 175.622 174.700 0.002 0.000 1.100 400 T CA -0.294 61.812 62.100 0.011 0.000 1.038 400 T CB -0.341 68.535 68.868 0.012 0.000 0.962 400 T HN 0.335 nan 8.240 nan 0.000 0.516 401 E N 1.573 121.773 120.200 0.000 0.000 2.316 401 E HA 0.482 4.831 4.350 -0.002 0.000 0.275 401 E C -0.327 176.222 176.600 -0.084 0.000 1.029 401 E CA -0.464 55.924 56.400 -0.020 0.000 0.871 401 E CB 0.938 30.643 29.700 0.010 0.000 1.022 401 E HN 0.498 nan 8.360 nan 0.000 0.418 402 A N 3.224 125.972 122.820 -0.120 0.000 2.454 402 A HA 0.154 4.473 4.320 -0.002 0.000 0.260 402 A C 0.734 178.013 177.584 -0.509 0.000 1.106 402 A CA 0.088 51.995 52.037 -0.217 0.000 0.780 402 A CB 0.146 19.056 19.000 -0.149 0.000 1.044 402 A HN 0.711 nan 8.150 nan 0.000 0.498 403 T N -1.041 113.160 114.554 -0.588 0.000 3.170 403 T HA 0.310 4.659 4.350 -0.002 0.000 0.288 403 T C 0.208 174.524 174.700 -0.639 0.000 0.992 403 T CA 0.511 62.027 62.100 -0.973 0.000 0.909 403 T CB -0.779 67.732 68.868 -0.595 0.000 1.133 403 T HN 0.969 nan 8.240 nan 0.000 0.530 404 H N 0.613 119.600 119.070 -0.140 0.000 2.826 404 H HA -0.102 4.453 4.556 -0.002 0.000 0.306 404 H C -0.333 174.967 175.328 -0.045 0.000 1.235 404 H CA 0.002 56.025 56.048 -0.042 0.000 1.150 404 H CB -2.437 27.336 29.762 0.018 0.000 1.409 404 H HN 0.445 nan 8.280 nan 0.000 0.420 405 L N 0.561 121.784 121.223 0.000 0.000 2.485 405 L HA 0.245 4.584 4.340 -0.002 0.000 0.275 405 L C 1.284 178.188 176.870 0.057 0.000 1.207 405 L CA 0.311 55.155 54.840 0.007 0.000 0.855 405 L CB 0.403 42.480 42.059 0.029 0.000 1.114 405 L HN 0.485 nan 8.230 nan 0.000 0.485 406 A N 5.612 128.469 122.820 0.063 0.000 2.520 406 A HA 0.343 4.662 4.320 -0.002 0.000 0.235 406 A C -2.092 175.538 177.584 0.077 0.000 1.065 406 A CA -0.922 51.164 52.037 0.081 0.000 0.764 406 A CB -0.540 18.517 19.000 0.095 0.000 1.002 406 A HN 0.482 nan 8.150 nan 0.000 0.502 407 P HA 0.173 nan 4.420 nan 0.000 0.274 407 P C -0.127 177.199 177.300 0.044 0.000 1.246 407 P CA -0.307 62.838 63.100 0.076 0.000 0.795 407 P CB 0.484 32.241 31.700 0.096 0.000 1.006 408 S N -0.367 115.342 115.700 0.014 0.000 2.579 408 S HA 0.215 4.684 4.470 -0.002 0.000 0.275 408 S C 0.129 174.633 174.600 -0.160 0.000 1.345 408 S CA -0.415 57.701 58.200 -0.140 0.000 1.031 408 S CB 0.152 63.183 63.200 -0.282 0.000 0.892 408 S HN 0.201 nan 8.310 nan 0.000 0.529 409 V N 2.981 122.695 119.914 -0.334 0.000 2.417 409 V HA 0.407 4.526 4.120 -0.002 0.000 0.291 409 V C -1.162 174.607 176.094 -0.542 0.000 1.024 409 V CA -0.552 61.536 62.300 -0.355 0.000 0.861 409 V CB 0.670 32.261 31.823 -0.386 0.000 0.985 409 V HN 0.768 nan 8.190 nan 0.000 0.436 410 Y N 4.593 124.689 120.300 -0.340 0.000 2.446 410 Y HA 0.524 5.073 4.550 -0.002 0.000 0.338 410 Y C -2.088 173.610 175.900 -0.336 0.000 1.055 410 Y CA -2.753 55.195 58.100 -0.254 0.000 1.101 410 Y CB 1.680 40.060 38.460 -0.135 0.000 1.221 410 Y HN 0.470 nan 8.280 nan 0.000 0.460 411 P HA 0.012 nan 4.420 nan 0.000 0.264 411 P C -2.024 175.282 177.300 0.010 0.000 1.193 411 P CA -0.920 62.145 63.100 -0.057 0.000 0.763 411 P CB 0.365 32.069 31.700 0.007 0.000 0.810 412 P HA 0.099 nan 4.420 nan 0.000 0.249 412 P C 0.584 178.012 177.300 0.213 0.000 1.229 412 P CA 0.663 63.789 63.100 0.044 0.000 0.788 412 P CB 0.022 31.638 31.700 -0.140 0.000 1.072 413 G N 0.116 109.054 108.800 0.229 0.000 2.526 413 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.250 413 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.250 413 G C -0.325 174.866 174.900 0.485 0.000 1.289 413 G CA -0.492 44.797 45.100 0.315 0.000 0.947 413 G HN -0.092 nan 8.290 nan 0.000 0.517 414 F N -0.547 119.451 119.950 0.080 0.000 2.953 414 F HA -0.106 4.420 4.527 -0.002 0.000 0.292 414 F C 2.376 178.211 175.800 0.058 0.000 0.747 414 F CA 2.695 60.742 58.000 0.079 0.000 1.222 414 F CB -1.474 37.606 39.000 0.133 0.000 1.457 414 F HN 2.596 nan 8.300 nan 0.000 0.383 415 G N -0.463 108.445 108.800 0.180 0.000 2.162 415 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.260 415 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.260 415 G C 0.164 175.136 174.900 0.121 0.000 0.976 415 G CA 0.294 45.464 45.100 0.117 0.000 0.655 415 G HN 0.527 nan 8.290 nan 0.000 0.533 416 E N -0.003 120.299 120.200 0.170 0.000 2.331 416 E HA 0.484 4.833 4.350 -0.002 0.000 0.272 416 E C 0.573 177.234 176.600 0.101 0.000 1.036 416 E CA -0.044 56.440 56.400 0.140 0.000 0.864 416 E CB 1.972 31.789 29.700 0.195 0.000 1.035 416 E HN 0.732 nan 8.360 nan 0.000 0.408 417 V N 0.737 120.695 119.914 0.073 0.000 2.715 417 V HA 0.466 4.585 4.120 -0.002 0.000 0.310 417 V C -0.164 175.954 176.094 0.041 0.000 1.054 417 V CA -1.144 61.187 62.300 0.052 0.000 0.928 417 V CB 1.160 33.011 31.823 0.046 0.000 1.007 417 V HN 0.535 nan 8.190 nan 0.000 0.437 418 L N 3.069 124.285 121.223 -0.011 0.000 2.456 418 L HA 0.363 4.702 4.340 -0.002 0.000 0.272 418 L C -0.100 176.616 176.870 -0.256 0.000 1.189 418 L CA -0.076 54.662 54.840 -0.170 0.000 0.846 418 L CB 1.159 43.024 42.059 -0.324 0.000 1.111 418 L HN 0.545 nan 8.230 nan 0.000 0.475 419 V N 3.589 123.302 119.914 -0.334 0.000 2.435 419 V HA 0.407 4.526 4.120 -0.002 0.000 0.290 419 V C -0.310 175.382 176.094 -0.670 0.000 1.030 419 V CA -0.334 61.786 62.300 -0.300 0.000 0.881 419 V CB 1.403 33.174 31.823 -0.087 0.000 0.983 419 V HN 0.352 nan 8.190 nan 0.000 0.445 420 F N 3.676 123.552 119.950 -0.123 0.000 2.522 420 F HA 0.660 5.186 4.527 -0.002 0.000 0.324 420 F C -0.321 175.271 175.800 -0.346 0.000 1.077 420 F CA -0.777 57.185 58.000 -0.063 0.000 0.944 420 F CB 1.628 40.780 39.000 0.253 0.000 1.175 420 F HN 0.281 nan 8.300 nan 0.000 0.468 421 F N 3.816 123.922 119.950 0.259 0.000 2.415 421 F HA 0.532 5.058 4.527 -0.002 0.000 0.348 421 F C -0.061 175.801 175.800 0.103 0.000 1.119 421 F CA -0.763 57.313 58.000 0.128 0.000 1.069 421 F CB 0.953 39.973 39.000 0.034 0.000 1.124 421 F HN 0.088 nan 8.300 nan 0.000 0.472 422 M N 2.138 121.855 119.600 0.196 0.000 2.508 422 M HA 0.533 5.012 4.480 -0.002 0.000 0.327 422 M C -0.598 175.747 176.300 0.075 0.000 1.160 422 M CA -0.589 54.772 55.300 0.101 0.000 0.980 422 M CB 1.940 34.594 32.600 0.090 0.000 1.693 422 M HN 0.434 nan 8.290 nan 0.000 0.452 423 S N 0.936 116.652 115.700 0.026 0.000 2.549 423 S HA 0.513 4.982 4.470 -0.002 0.000 0.280 423 S C -0.756 173.854 174.600 0.016 0.000 1.109 423 S CA -1.017 57.196 58.200 0.022 0.000 0.905 423 S CB 2.351 65.555 63.200 0.005 0.000 1.081 423 S HN 0.458 nan 8.310 nan 0.000 0.477 424 K N 1.548 121.964 120.400 0.026 0.000 2.322 424 K HA 0.364 4.683 4.320 -0.002 0.000 0.283 424 K C -0.456 176.170 176.600 0.043 0.000 1.042 424 K CA -0.193 56.114 56.287 0.034 0.000 0.958 424 K CB 0.457 32.971 32.500 0.024 0.000 0.984 424 K HN 0.409 nan 8.250 nan 0.000 0.473 425 M N 5.835 125.485 119.600 0.083 0.000 2.227 425 M HA 0.336 4.815 4.480 -0.002 0.000 0.335 425 M C -2.483 173.926 176.300 0.182 0.000 1.053 425 M CA -2.503 52.866 55.300 0.115 0.000 0.973 425 M CB 1.120 33.788 32.600 0.112 0.000 1.623 425 M HN 0.319 nan 8.290 nan 0.000 0.434 426 P HA 0.560 nan 4.420 nan 0.000 0.270 426 P C -0.200 177.305 177.300 0.342 0.000 1.223 426 P CA 0.170 63.369 63.100 0.166 0.000 0.785 426 P CB 0.532 32.304 31.700 0.119 0.000 0.923 427 G N 1.230 110.172 108.800 0.235 0.000 2.351 427 G HA2 0.082 4.041 3.960 -0.002 0.000 0.353 427 G HA3 0.082 4.041 3.960 -0.002 0.000 0.353 427 G C -2.974 171.988 174.900 0.102 0.000 1.358 427 G CA -0.762 44.590 45.100 0.420 0.000 0.995 427 G HN 0.430 nan 8.290 nan 0.000 0.611 428 P HA 0.408 nan 4.420 nan 0.000 0.237 428 P C 0.589 177.778 177.300 -0.185 0.000 1.723 428 P CA 1.106 64.198 63.100 -0.014 0.000 0.882 428 P CB 0.149 31.901 31.700 0.087 0.000 1.810 429 G N -0.650 107.756 108.800 -0.657 0.000 2.495 429 G HA2 0.447 4.406 3.960 -0.002 0.000 0.294 429 G HA3 0.447 4.406 3.960 -0.002 0.000 0.294 429 G C -1.476 172.869 174.900 -0.926 0.000 1.397 429 G CA -0.374 44.245 45.100 -0.803 0.000 0.790 429 G HN 0.024 nan 8.290 nan 0.000 0.486 430 A N 0.303 122.825 122.820 -0.496 0.000 3.056 430 A HA 0.610 4.929 4.320 -0.002 0.000 0.274 430 A C -0.755 176.764 177.584 -0.108 0.000 1.661 430 A CA -0.334 51.555 52.037 -0.245 0.000 1.363 430 A CB -0.897 18.046 19.000 -0.095 0.000 1.139 430 A HN 0.479 nan 8.150 nan 0.000 0.598 431 Y N 0.726 121.035 120.300 0.015 0.000 2.304 431 Y HA 0.351 4.900 4.550 -0.001 0.000 0.328 431 Y C 0.573 176.461 175.900 -0.019 0.000 1.123 431 Y CA -1.303 56.797 58.100 -0.000 0.000 1.218 431 Y CB 0.686 39.148 38.460 0.004 0.000 1.207 431 Y HN 0.481 nan 8.280 nan 0.000 0.495 432 N N 2.873 121.649 118.700 0.127 0.000 2.448 432 N HA 0.231 4.970 4.740 -0.002 0.000 0.279 432 N C -1.893 173.559 175.510 -0.098 0.000 1.025 432 N CA -0.593 52.472 53.050 0.026 0.000 0.898 432 N CB 1.949 40.462 38.487 0.045 0.000 1.303 432 N HN 0.528 nan 8.380 nan 0.000 0.495 433 L N 6.035 127.182 121.223 -0.127 0.000 2.257 433 L HA 0.605 4.944 4.340 -0.002 0.000 0.290 433 L C -2.418 174.276 176.870 -0.294 0.000 1.044 433 L CA -1.604 53.079 54.840 -0.262 0.000 0.810 433 L CB 1.003 42.941 42.059 -0.200 0.000 1.193 433 L HN 0.363 nan 8.230 nan 0.000 0.425 434 P HA 0.391 nan 4.420 nan 0.000 0.286 434 P C -1.327 175.817 177.300 -0.260 0.000 1.261 434 P CA -0.583 62.290 63.100 -0.378 0.000 0.821 434 P CB 1.356 32.482 31.700 -0.957 0.000 1.013 435 C N 1.207 120.607 119.300 0.167 0.000 3.171 435 C HA 0.517 4.976 4.460 -0.002 0.000 0.308 435 C C 1.648 177.017 174.990 0.633 0.000 1.334 435 C CA -0.795 58.394 59.018 0.284 0.000 1.473 435 C CB 0.178 27.983 27.740 0.108 0.000 1.866 435 C HN 0.496 nan 8.230 nan 0.000 0.465 436 L N 0.316 121.908 121.223 0.616 0.000 2.179 436 L HA 0.276 4.615 4.340 -0.002 0.000 0.208 436 L C 0.258 177.396 176.870 0.447 0.000 1.096 436 L CA 1.124 56.255 54.840 0.485 0.000 0.779 436 L CB -0.215 42.083 42.059 0.398 0.000 0.922 436 L HN 0.591 nan 8.230 nan 0.000 0.443 437 L N -1.273 120.101 121.223 0.252 0.000 2.445 437 L HA 0.429 4.768 4.340 -0.002 0.000 0.262 437 L C -2.562 174.146 176.870 -0.271 0.000 0.974 437 L CA -2.035 52.740 54.840 -0.108 0.000 0.822 437 L CB 2.271 44.346 42.059 0.027 0.000 1.339 437 L HN -0.332 nan 8.230 nan 0.000 0.409 438 P HA 0.021 nan 4.420 nan 0.000 0.269 438 P C -0.056 177.169 177.300 -0.124 0.000 1.215 438 P CA -0.198 62.663 63.100 -0.399 0.000 0.780 438 P CB 0.746 32.104 31.700 -0.570 0.000 0.898 439 Q N 1.905 121.680 119.800 -0.042 0.000 2.135 439 Q HA -0.240 4.099 4.340 -0.002 0.000 0.204 439 Q C 1.295 177.333 176.000 0.064 0.000 0.981 439 Q CA 2.030 57.845 55.803 0.020 0.000 0.856 439 Q CB -0.586 28.162 28.738 0.017 0.000 0.902 439 Q HN 0.378 nan 8.270 nan 0.000 0.425 440 E N -1.278 118.970 120.200 0.081 0.000 2.268 440 E HA -0.130 4.219 4.350 -0.002 0.000 0.195 440 E C 1.308 178.019 176.600 0.186 0.000 0.995 440 E CA 0.736 57.206 56.400 0.117 0.000 0.836 440 E CB -0.220 29.543 29.700 0.104 0.000 0.763 440 E HN 0.439 nan 8.360 nan 0.000 0.491 441 Y N 0.131 120.398 120.300 -0.055 0.000 2.242 441 Y HA -0.071 4.478 4.550 -0.002 0.000 0.291 441 Y C 1.904 177.820 175.900 0.027 0.000 1.137 441 Y CA 0.459 58.531 58.100 -0.047 0.000 1.181 441 Y CB -0.357 38.038 38.460 -0.108 0.000 0.989 441 Y HN 0.056 nan 8.280 nan 0.000 0.527 442 I N -1.043 119.637 120.570 0.182 0.000 2.142 442 I HA -0.328 3.841 4.170 -0.002 0.000 0.240 442 I C 2.285 178.453 176.117 0.086 0.000 1.078 442 I CA 1.626 62.998 61.300 0.121 0.000 1.343 442 I CB -0.532 37.523 38.000 0.091 0.000 1.046 442 I HN 0.036 nan 8.210 nan 0.000 0.405 443 S N -0.630 115.114 115.700 0.073 0.000 2.368 443 S HA -0.282 4.187 4.470 -0.002 0.000 0.225 443 S C 1.937 176.557 174.600 0.033 0.000 1.030 443 S CA 1.587 59.810 58.200 0.039 0.000 0.999 443 S CB -0.605 62.614 63.200 0.033 0.000 0.844 443 S HN 0.529 nan 8.310 nan 0.000 0.459 444 H N 1.376 120.420 119.070 -0.045 0.000 2.321 444 H HA 0.043 4.598 4.556 -0.002 0.000 0.300 444 H C 1.890 177.155 175.328 -0.105 0.000 1.087 444 H CA 1.598 57.585 56.048 -0.101 0.000 1.319 444 H CB -0.260 29.394 29.762 -0.179 0.000 1.379 444 H HN 0.241 nan 8.280 nan 0.000 0.501 445 L N -0.340 120.935 121.223 0.085 0.000 2.093 445 L HA -0.080 4.259 4.340 -0.002 0.000 0.208 445 L C 2.824 179.697 176.870 0.004 0.000 1.085 445 L CA 0.813 55.684 54.840 0.051 0.000 0.755 445 L CB -0.507 41.628 42.059 0.126 0.000 0.904 445 L HN 0.427 nan 8.230 nan 0.000 0.435 446 A N -1.022 121.802 122.820 0.007 0.000 1.969 446 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 446 A C 2.539 180.098 177.584 -0.042 0.000 1.169 446 A CA 1.982 54.016 52.037 -0.005 0.000 0.635 446 A CB -0.493 18.509 19.000 0.002 0.000 0.810 446 A HN 0.373 nan 8.150 nan 0.000 0.445 447 S N -0.709 114.939 115.700 -0.086 0.000 2.362 447 S HA -0.159 4.310 4.470 -0.002 0.000 0.221 447 S C 2.038 176.550 174.600 -0.148 0.000 1.032 447 S CA 1.376 59.504 58.200 -0.121 0.000 0.973 447 S CB -0.340 62.764 63.200 -0.161 0.000 0.849 447 S HN 0.680 nan 8.310 nan 0.000 0.465 448 E N 0.469 120.538 120.200 -0.217 0.000 2.110 448 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 448 E C 0.104 176.648 176.600 -0.093 0.000 0.988 448 E CA 1.036 57.308 56.400 -0.212 0.000 0.804 448 E CB -0.223 29.291 29.700 -0.310 0.000 0.745 448 E HN 0.616 nan 8.360 nan 0.000 0.458 449 Q N -0.464 119.308 119.800 -0.046 0.000 2.439 449 Q HA -0.217 4.122 4.340 -0.002 0.000 0.325 449 Q C -0.534 175.476 176.000 0.018 0.000 1.372 449 Q CA -0.061 55.739 55.803 -0.005 0.000 0.909 449 Q CB -1.899 26.829 28.738 -0.017 0.000 1.167 449 Q HN 0.443 nan 8.270 nan 0.000 0.418 450 A N 0.904 123.766 122.820 0.069 0.000 2.583 450 A HA 0.121 4.440 4.320 -0.002 0.000 0.249 450 A C -0.952 176.667 177.584 0.058 0.000 1.035 450 A CA -0.390 51.723 52.037 0.126 0.000 0.777 450 A CB 0.166 19.380 19.000 0.356 0.000 0.942 450 A HN 0.288 nan 8.150 nan 0.000 0.516 451 P HA 0.058 nan 4.420 nan 0.000 0.231 451 P C 0.167 177.436 177.300 -0.051 0.000 1.168 451 P CA 1.058 64.151 63.100 -0.011 0.000 0.779 451 P CB 0.338 32.035 31.700 -0.006 0.000 0.844 452 T N 0.269 114.792 114.554 -0.052 0.000 2.906 452 T HA 0.440 4.789 4.350 -0.002 0.000 0.302 452 T C -0.844 173.635 174.700 -0.368 0.000 1.002 452 T CA -0.373 61.619 62.100 -0.180 0.000 0.988 452 T CB 1.579 70.397 68.868 -0.084 0.000 0.972 452 T HN -0.390 nan 8.240 nan 0.000 0.447 453 V N 2.878 122.408 119.914 -0.639 0.000 2.531 453 V HA 0.760 4.879 4.120 -0.002 0.000 0.301 453 V C 0.767 176.088 176.094 -1.288 0.000 1.034 453 V CA -0.611 61.001 62.300 -1.148 0.000 0.865 453 V CB 1.938 33.434 31.823 -0.544 0.000 0.995 453 V HN 0.968 nan 8.190 nan 0.000 0.424 454 G N 2.483 110.016 108.800 -2.111 0.000 2.543 454 G HA2 0.366 4.325 3.960 -0.002 0.000 0.267 454 G HA3 0.366 4.325 3.960 -0.002 0.000 0.267 454 G C 0.494 175.109 174.900 -0.475 0.000 1.406 454 G CA -0.184 44.322 45.100 -0.989 0.000 1.048 454 G HN 0.705 nan 8.290 nan 0.000 0.548 455 E N -0.522 119.541 120.200 -0.228 0.000 2.152 455 E HA 0.239 4.588 4.350 -0.002 0.000 0.192 455 E C 0.804 177.295 176.600 -0.182 0.000 0.983 455 E CA 0.981 57.275 56.400 -0.177 0.000 0.818 455 E CB 0.133 29.730 29.700 -0.172 0.000 0.758 455 E HN 0.453 nan 8.360 nan 0.000 0.467 456 A N 0.273 123.026 122.820 -0.113 0.000 2.577 456 A HA 0.633 4.952 4.320 -0.002 0.000 0.297 456 A C -1.547 176.041 177.584 0.007 0.000 1.060 456 A CA -0.418 51.461 52.037 -0.263 0.000 0.697 456 A CB 1.468 20.100 19.000 -0.613 0.000 1.281 456 A HN 0.078 nan 8.150 nan 0.000 0.402 457 A N 1.229 123.984 122.820 -0.109 0.000 2.260 457 A HA 0.610 4.929 4.320 -0.002 0.000 0.308 457 A C -0.346 177.059 177.584 -0.297 0.000 1.254 457 A CA -0.393 51.483 52.037 -0.268 0.000 0.874 457 A CB 0.212 18.999 19.000 -0.355 0.000 1.153 457 A HN 1.811 nan 8.150 nan 0.000 0.527 458 L N 4.043 125.008 121.223 -0.429 0.000 2.360 458 L HA 0.553 4.892 4.340 -0.002 0.000 0.276 458 L C -0.678 175.987 176.870 -0.342 0.000 1.121 458 L CA 0.399 55.006 54.840 -0.388 0.000 0.845 458 L CB 0.124 41.844 42.059 -0.565 0.000 1.143 458 L HN 0.595 nan 8.230 nan 0.000 0.452 459 L N 5.079 126.258 121.223 -0.073 0.000 2.341 459 L HA 0.547 4.886 4.340 -0.002 0.000 0.267 459 L C -0.621 176.423 176.870 0.289 0.000 1.009 459 L CA -0.843 54.038 54.840 0.069 0.000 0.819 459 L CB 1.816 44.019 42.059 0.241 0.000 1.323 459 L HN 0.612 nan 8.230 nan 0.000 0.425 460 H N 0.124 119.325 119.070 0.218 0.000 2.492 460 H HA 0.272 4.827 4.556 -0.002 0.000 0.345 460 H C -1.456 174.054 175.328 0.305 0.000 1.136 460 H CA -0.678 55.526 56.048 0.259 0.000 1.202 460 H CB 2.338 32.171 29.762 0.118 0.000 1.524 460 H HN 0.429 nan 8.280 nan 0.000 0.506 461 Y N 3.587 124.038 120.300 0.251 0.000 2.425 461 Y HA 0.294 4.843 4.550 -0.002 0.000 0.347 461 Y C -1.045 174.817 175.900 -0.064 0.000 0.976 461 Y CA -0.654 57.348 58.100 -0.163 0.000 1.190 461 Y CB 0.193 38.445 38.460 -0.347 0.000 1.136 461 Y HN 0.302 nan 8.280 nan 0.000 0.517 462 V N 5.946 125.619 119.914 -0.402 0.000 2.513 462 V HA 0.163 4.282 4.120 -0.002 0.000 0.299 462 V C -0.559 175.305 176.094 -0.385 0.000 1.035 462 V CA -1.132 61.009 62.300 -0.264 0.000 0.889 462 V CB 1.830 33.594 31.823 -0.098 0.000 0.988 462 V HN 0.703 nan 8.190 nan 0.000 0.440 463 D N 5.694 125.944 120.400 -0.250 0.000 2.339 463 D HA 0.256 4.895 4.640 -0.002 0.000 0.256 463 D C -1.559 174.658 176.300 -0.138 0.000 1.214 463 D CA -1.386 52.495 54.000 -0.200 0.000 0.877 463 D CB 1.820 42.547 40.800 -0.122 0.000 1.111 463 D HN 0.209 nan 8.370 nan 0.000 0.478 464 P HA -0.103 nan 4.420 nan 0.000 0.217 464 P C 0.614 177.878 177.300 -0.059 0.000 1.150 464 P CA 0.835 63.882 63.100 -0.088 0.000 0.832 464 P CB 0.283 31.936 31.700 -0.080 0.000 0.787 465 D N -0.774 119.594 120.400 -0.054 0.000 2.084 465 D HA -0.109 4.530 4.640 -0.002 0.000 0.196 465 D C 1.968 178.249 176.300 -0.033 0.000 0.985 465 D CA 2.285 56.263 54.000 -0.038 0.000 0.826 465 D CB -0.939 39.842 40.800 -0.032 0.000 0.978 465 D HN 0.272 nan 8.370 nan 0.000 0.456 466 T N -2.850 111.681 114.554 -0.037 0.000 3.043 466 T HA 0.237 4.586 4.350 -0.002 0.000 0.263 466 T C 1.743 176.425 174.700 -0.029 0.000 1.094 466 T CA 1.139 63.221 62.100 -0.029 0.000 1.127 466 T CB 0.282 69.133 68.868 -0.028 0.000 0.905 466 T HN 0.263 nan 8.240 nan 0.000 0.490 467 G N 1.678 110.455 108.800 -0.040 0.000 2.162 467 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.260 467 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.260 467 G C 0.145 175.025 174.900 -0.032 0.000 0.976 467 G CA 0.197 45.277 45.100 -0.033 0.000 0.655 467 G HN 0.863 nan 8.290 nan 0.000 0.533 468 R N 0.457 120.932 120.500 -0.042 0.000 2.489 468 R HA 0.276 4.615 4.340 -0.002 0.000 0.287 468 R C 0.428 176.697 176.300 -0.051 0.000 1.053 468 R CA -0.201 55.875 56.100 -0.040 0.000 1.036 468 R CB 0.187 30.466 30.300 -0.034 0.000 0.966 468 R HN 0.198 nan 8.270 nan 0.000 0.432 469 N N 4.688 123.352 118.700 -0.059 0.000 2.405 469 N HA -0.004 4.735 4.740 -0.002 0.000 0.260 469 N C 0.378 175.869 175.510 -0.032 0.000 1.152 469 N CA 0.178 53.176 53.050 -0.087 0.000 0.948 469 N CB 0.595 38.917 38.487 -0.274 0.000 1.111 469 N HN 0.659 nan 8.380 nan 0.000 0.485 470 L N 2.003 123.251 121.223 0.042 0.000 2.509 470 L HA 0.362 4.701 4.340 -0.002 0.000 0.222 470 L C 1.200 178.197 176.870 0.212 0.000 1.123 470 L CA 0.170 55.085 54.840 0.125 0.000 0.856 470 L CB -0.355 41.805 42.059 0.168 0.000 0.985 470 L HN 0.698 nan 8.230 nan 0.000 0.456 471 G N -0.353 108.598 108.800 0.252 0.000 2.358 471 G HA2 0.148 4.107 3.960 -0.002 0.000 0.301 471 G HA3 0.148 4.107 3.960 -0.002 0.000 0.301 471 G C -1.552 173.597 174.900 0.415 0.000 1.539 471 G CA -0.836 44.426 45.100 0.269 0.000 0.893 471 G HN -0.053 nan 8.290 nan 0.000 0.636 472 E N -0.125 120.228 120.200 0.255 0.000 2.249 472 E HA 0.647 4.996 4.350 -0.002 0.000 0.280 472 E C -0.976 175.764 176.600 0.233 0.000 1.016 472 E CA -0.217 56.394 56.400 0.352 0.000 0.830 472 E CB 1.676 31.521 29.700 0.242 0.000 1.081 472 E HN 0.314 nan 8.360 nan 0.000 0.395 473 F N 0.833 120.928 119.950 0.240 0.000 2.629 473 F HA 0.446 4.972 4.527 -0.002 0.000 0.316 473 F C 0.012 175.849 175.800 0.061 0.000 1.081 473 F CA -1.080 57.021 58.000 0.170 0.000 0.954 473 F CB 1.991 41.115 39.000 0.208 0.000 1.337 473 F HN 0.083 nan 8.300 nan 0.000 0.474 474 K N 1.035 121.559 120.400 0.207 0.000 2.270 474 K HA 0.798 5.117 4.320 -0.002 0.000 0.255 474 K C -1.252 175.324 176.600 -0.040 0.000 0.936 474 K CA -0.803 55.475 56.287 -0.014 0.000 0.809 474 K CB 2.126 34.540 32.500 -0.143 0.000 1.131 474 K HN 0.626 nan 8.250 nan 0.000 0.427 475 A N 2.923 125.647 122.820 -0.160 0.000 2.304 475 A HA 0.529 4.848 4.320 -0.002 0.000 0.323 475 A C -1.394 175.990 177.584 -0.334 0.000 1.195 475 A CA -0.465 51.484 52.037 -0.148 0.000 0.826 475 A CB 0.266 19.236 19.000 -0.049 0.000 1.184 475 A HN 0.661 nan 8.150 nan 0.000 0.496 476 Y N 2.379 122.404 120.300 -0.458 0.000 2.387 476 Y HA 0.363 4.912 4.550 -0.002 0.000 0.330 476 Y C -1.450 174.236 175.900 -0.357 0.000 1.133 476 Y CA -1.665 56.126 58.100 -0.514 0.000 1.152 476 Y CB 1.362 39.229 38.460 -0.988 0.000 1.215 476 Y HN 0.551 nan 8.280 nan 0.000 0.466 477 P HA -0.213 nan 4.420 nan 0.000 0.217 477 P C 0.551 177.859 177.300 0.014 0.000 1.151 477 P CA 1.816 64.892 63.100 -0.040 0.000 0.849 477 P CB 0.285 31.957 31.700 -0.048 0.000 0.787 478 D N -2.098 118.329 120.400 0.044 0.000 2.371 478 D HA 0.086 4.725 4.640 -0.002 0.000 0.221 478 D C 1.259 177.678 176.300 0.198 0.000 0.986 478 D CA 1.257 55.351 54.000 0.157 0.000 0.899 478 D CB -0.488 40.494 40.800 0.304 0.000 0.902 478 D HN 0.180 nan 8.370 nan 0.000 0.530 479 G N 0.524 109.387 108.800 0.106 0.000 2.309 479 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.183 479 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.183 479 G C -0.160 174.900 174.900 0.266 0.000 1.063 479 G CA -0.174 45.029 45.100 0.170 0.000 0.768 479 G HN 0.308 nan 8.290 nan 0.000 0.490 480 F N -1.990 118.055 119.950 0.158 0.000 2.645 480 F HA 0.899 5.425 4.527 -0.002 0.000 0.310 480 F C -0.942 174.951 175.800 0.155 0.000 1.102 480 F CA -2.170 55.902 58.000 0.119 0.000 0.952 480 F CB 1.065 40.087 39.000 0.035 0.000 1.326 480 F HN 0.030 nan 8.300 nan 0.000 0.456 481 L N 1.541 122.943 121.223 0.298 0.000 2.330 481 L HA 0.856 5.195 4.340 -0.002 0.000 0.271 481 L C 0.090 177.148 176.870 0.313 0.000 1.013 481 L CA -0.192 54.775 54.840 0.211 0.000 0.816 481 L CB 2.342 44.431 42.059 0.049 0.000 1.287 481 L HN 1.022 nan 8.230 nan 0.000 0.435 482 T N -1.604 113.155 114.554 0.342 0.000 2.883 482 T HA 0.842 5.191 4.350 -0.002 0.000 0.296 482 T C -0.474 174.335 174.700 0.182 0.000 1.117 482 T CA -0.731 61.536 62.100 0.278 0.000 1.006 482 T CB 1.584 70.660 68.868 0.347 0.000 1.191 482 T HN 0.926 nan 8.240 nan 0.000 0.508 483 C N -0.318 118.986 119.300 0.007 0.000 3.340 483 C HA 0.887 5.346 4.460 -0.002 0.000 0.333 483 C C -1.009 173.924 174.990 -0.095 0.000 1.464 483 C CA -0.863 58.014 59.018 -0.235 0.000 1.337 483 C CB 0.758 28.023 27.740 -0.791 0.000 1.740 483 C HN 0.886 nan 8.230 nan 0.000 0.450 484 V N 2.520 122.367 119.914 -0.112 0.000 2.313 484 V HA 0.438 4.557 4.120 -0.002 0.000 0.278 484 V C -2.240 173.818 176.094 -0.060 0.000 1.017 484 V CA -1.073 61.206 62.300 -0.036 0.000 0.823 484 V CB 1.115 32.942 31.823 0.007 0.000 1.010 484 V HN 0.803 nan 8.190 nan 0.000 0.443 485 P HA 0.124 nan 4.420 nan 0.000 0.269 485 P C 0.633 177.926 177.300 -0.012 0.000 1.209 485 P CA 0.051 63.136 63.100 -0.024 0.000 0.776 485 P CB 0.703 32.402 31.700 -0.001 0.000 0.876 486 N N 0.872 119.568 118.700 -0.007 0.000 2.331 486 N HA -0.006 4.733 4.740 -0.002 0.000 0.180 486 N C 0.671 176.184 175.510 0.005 0.000 1.019 486 N CA 1.300 54.350 53.050 0.001 0.000 0.881 486 N CB -0.041 38.449 38.487 0.006 0.000 0.972 486 N HN 0.589 nan 8.380 nan 0.000 0.435 487 G N -2.792 106.013 108.800 0.007 0.000 2.430 487 G HA2 0.470 4.429 3.960 -0.002 0.000 0.300 487 G HA3 0.470 4.429 3.960 -0.002 0.000 0.300 487 G C 0.072 174.979 174.900 0.011 0.000 1.330 487 G CA -0.037 45.068 45.100 0.009 0.000 0.813 487 G HN 0.169 nan 8.290 nan 0.000 0.487 488 A N -0.435 122.391 122.820 0.011 0.000 1.972 488 A HA 0.128 4.447 4.320 -0.002 0.000 0.219 488 A C 2.336 179.930 177.584 0.017 0.000 1.169 488 A CA 3.075 55.119 52.037 0.012 0.000 0.635 488 A CB -0.588 18.418 19.000 0.009 0.000 0.810 488 A HN 1.705 nan 8.150 nan 0.000 0.446 489 S N -1.888 113.822 115.700 0.018 0.000 2.540 489 S HA 0.305 4.774 4.470 -0.002 0.000 0.218 489 S C 0.489 175.105 174.600 0.026 0.000 0.977 489 S CA 0.443 58.656 58.200 0.022 0.000 0.918 489 S CB -0.054 63.157 63.200 0.019 0.000 0.806 489 S HN 0.592 nan 8.310 nan 0.000 0.496 490 S N -0.007 115.708 115.700 0.025 0.000 2.721 490 S HA 0.733 5.202 4.470 -0.002 0.000 0.264 490 S C -0.180 174.436 174.600 0.026 0.000 1.161 490 S CA -0.035 58.182 58.200 0.028 0.000 1.113 490 S CB 0.599 63.814 63.200 0.024 0.000 1.079 490 S HN 0.673 nan 8.310 nan 0.000 0.479 491 G N 3.565 112.387 108.800 0.036 0.000 2.846 491 G HA2 0.597 4.556 3.960 -0.002 0.000 0.299 491 G HA3 0.597 4.556 3.960 -0.002 0.000 0.299 491 G C -2.467 172.470 174.900 0.061 0.000 1.242 491 G CA -0.766 44.354 45.100 0.032 0.000 0.800 491 G HN 0.351 nan 8.290 nan 0.000 0.538 492 P HA -0.089 nan 4.420 nan 0.000 0.221 492 P C 1.518 178.875 177.300 0.094 0.000 1.150 492 P CA 1.271 64.457 63.100 0.143 0.000 0.800 492 P CB 0.103 31.927 31.700 0.206 0.000 0.787 493 Q N 0.246 120.096 119.800 0.083 0.000 2.291 493 Q HA -0.164 4.175 4.340 -0.002 0.000 0.206 493 Q C 1.339 177.383 176.000 0.073 0.000 0.976 493 Q CA 1.510 57.359 55.803 0.077 0.000 0.875 493 Q CB -0.941 27.846 28.738 0.081 0.000 0.927 493 Q HN 0.253 nan 8.270 nan 0.000 0.450 494 Q N 0.355 120.200 119.800 0.074 0.000 2.392 494 Q HA 0.336 4.675 4.340 -0.002 0.000 0.203 494 Q C 0.198 176.251 176.000 0.088 0.000 0.917 494 Q CA 0.063 55.908 55.803 0.071 0.000 0.939 494 Q CB 0.417 29.192 28.738 0.060 0.000 1.063 494 Q HN 0.322 nan 8.270 nan 0.000 0.516 495 L N 2.246 123.535 121.223 0.110 0.000 2.418 495 L HA 0.289 4.628 4.340 -0.002 0.000 0.265 495 L C -1.822 175.145 176.870 0.162 0.000 1.143 495 L CA -2.052 52.883 54.840 0.159 0.000 0.809 495 L CB 0.101 42.278 42.059 0.197 0.000 1.124 495 L HN 0.030 nan 8.230 nan 0.000 0.456 496 P HA -0.012 nan 4.420 nan 0.000 0.269 496 P C 0.227 177.656 177.300 0.216 0.000 1.215 496 P CA -0.183 63.006 63.100 0.148 0.000 0.780 496 P CB 1.109 32.866 31.700 0.095 0.000 0.898 497 I N 1.511 122.174 120.570 0.155 0.000 3.883 497 I HA -0.009 4.160 4.170 -0.002 0.000 0.326 497 I C 1.081 177.294 176.117 0.160 0.000 1.283 497 I CA 0.304 61.712 61.300 0.180 0.000 1.161 497 I CB -0.848 37.228 38.000 0.128 0.000 1.012 497 I HN 0.245 nan 8.210 nan 0.000 0.421 498 N N -0.322 118.432 118.700 0.090 0.000 2.295 498 N HA 0.170 4.909 4.740 -0.002 0.000 0.221 498 N C 0.631 176.090 175.510 -0.085 0.000 1.129 498 N CA 0.098 53.159 53.050 0.019 0.000 0.836 498 N CB -0.488 37.999 38.487 0.001 0.000 1.040 498 N HN 0.187 nan 8.380 nan 0.000 0.494 499 G N -0.380 108.305 108.800 -0.191 0.000 2.547 499 G HA2 0.526 4.485 3.960 -0.002 0.000 0.291 499 G HA3 0.526 4.485 3.960 -0.002 0.000 0.291 499 G C -1.027 173.590 174.900 -0.472 0.000 1.211 499 G CA -0.446 44.231 45.100 -0.705 0.000 0.950 499 G HN 0.066 nan 8.290 nan 0.000 0.504 500 V N 0.164 119.756 119.914 -0.536 0.000 2.588 500 V HA 0.366 4.485 4.120 -0.002 0.000 0.304 500 V C -0.987 175.007 176.094 -0.166 0.000 1.042 500 V CA -0.677 61.505 62.300 -0.197 0.000 0.877 500 V CB 1.537 33.291 31.823 -0.115 0.000 0.996 500 V HN 0.519 nan 8.190 nan 0.000 0.425 501 F N 3.649 123.710 119.950 0.185 0.000 2.467 501 F HA 0.481 5.007 4.527 -0.002 0.000 0.362 501 F C 0.321 176.163 175.800 0.071 0.000 1.090 501 F CA -0.111 57.999 58.000 0.185 0.000 1.202 501 F CB 1.293 40.436 39.000 0.239 0.000 1.113 501 F HN 0.155 nan 8.300 nan 0.000 0.541 502 V N 5.412 125.488 119.914 0.270 0.000 2.487 502 V HA 0.217 4.336 4.120 -0.002 0.000 0.298 502 V C -0.426 175.734 176.094 0.110 0.000 1.028 502 V CA -1.181 61.199 62.300 0.132 0.000 0.860 502 V CB 1.511 33.372 31.823 0.064 0.000 0.991 502 V HN 0.507 nan 8.190 nan 0.000 0.427 503 F N 4.805 124.723 119.950 -0.054 0.000 2.578 503 F HA 0.274 4.800 4.527 -0.002 0.000 0.381 503 F C 0.839 176.518 175.800 -0.201 0.000 1.069 503 F CA 0.521 58.447 58.000 -0.125 0.000 1.231 503 F CB 0.999 39.955 39.000 -0.074 0.000 1.086 503 F HN 0.293 nan 8.300 nan 0.000 0.564 504 V N 3.532 122.835 119.914 -1.019 0.000 2.599 504 V HA 0.176 4.295 4.120 -0.002 0.000 0.237 504 V C 0.348 175.693 176.094 -1.249 0.000 1.081 504 V CA 1.142 62.889 62.300 -0.923 0.000 1.107 504 V CB 0.064 31.401 31.823 -0.809 0.000 0.808 504 V HN 0.889 nan 8.190 nan 0.000 0.486 505 S N -2.658 112.096 115.700 -1.578 0.000 2.595 505 S HA 0.405 4.874 4.470 -0.002 0.000 0.270 505 S C -1.911 172.181 174.600 -0.848 0.000 1.145 505 S CA -0.994 56.540 58.200 -1.110 0.000 0.825 505 S CB 0.374 63.276 63.200 -0.497 0.000 1.107 505 S HN 0.218 nan 8.310 nan 0.000 0.461 506 W N 1.674 122.905 121.300 -0.115 0.000 2.266 506 W HA 0.551 5.210 4.660 -0.002 0.000 0.317 506 W C 0.519 176.923 176.519 -0.191 0.000 1.310 506 W CA -0.177 57.117 57.345 -0.085 0.000 1.207 506 W CB 1.230 30.683 29.460 -0.013 0.000 1.199 506 W HN 0.728 nan 8.180 nan 0.000 0.544 507 V N 0.176 120.095 119.914 0.008 0.000 3.155 507 V HA 0.618 4.737 4.120 -0.002 0.000 0.313 507 V C 0.102 176.174 176.094 -0.037 0.000 1.162 507 V CA -1.346 60.893 62.300 -0.101 0.000 1.048 507 V CB 1.110 32.675 31.823 -0.430 0.000 1.092 507 V HN 0.448 nan 8.190 nan 0.000 0.447 508 S N 0.557 116.270 115.700 0.022 0.000 2.568 508 S HA 0.143 4.612 4.470 -0.002 0.000 0.282 508 S C 1.437 175.961 174.600 -0.126 0.000 1.338 508 S CA 0.452 58.640 58.200 -0.021 0.000 1.045 508 S CB 0.505 63.763 63.200 0.096 0.000 0.873 508 S HN 1.092 nan 8.310 nan 0.000 0.516 509 R N 2.204 122.509 120.500 -0.324 0.000 2.200 509 R HA -0.083 4.256 4.340 -0.002 0.000 0.234 509 R C 0.680 176.735 176.300 -0.408 0.000 1.127 509 R CA 1.692 57.561 56.100 -0.385 0.000 0.989 509 R CB -0.569 29.468 30.300 -0.438 0.000 0.869 509 R HN 0.628 nan 8.270 nan 0.000 0.459 510 F N -0.181 119.692 119.950 -0.128 0.000 2.765 510 F HA 0.177 4.703 4.527 -0.002 0.000 0.302 510 F C 0.484 176.189 175.800 -0.157 0.000 1.111 510 F CA -1.605 56.206 58.000 -0.315 0.000 1.359 510 F CB -0.822 38.209 39.000 0.053 0.000 1.097 510 F HN -0.101 nan 8.300 nan 0.000 0.577 511 Y N 2.517 122.803 120.300 -0.024 0.000 2.881 511 Y HA 0.003 4.552 4.550 -0.002 0.000 0.335 511 Y C 0.686 176.592 175.900 0.010 0.000 1.263 511 Y CA -0.207 57.896 58.100 0.006 0.000 1.572 511 Y CB 0.132 38.568 38.460 -0.041 0.000 1.237 511 Y HN 0.044 nan 8.280 nan 0.000 0.568 512 Q N 5.859 125.441 119.800 -0.364 0.000 2.322 512 Q HA 0.386 4.725 4.340 -0.002 0.000 0.256 512 Q C -1.296 174.591 176.000 -0.188 0.000 0.960 512 Q CA -0.249 55.470 55.803 -0.140 0.000 0.934 512 Q CB 0.487 29.200 28.738 -0.041 0.000 1.200 512 Q HN 0.775 nan 8.270 nan 0.000 0.435 513 L N 3.395 124.642 121.223 0.039 0.000 2.417 513 L HA 0.271 4.610 4.340 -0.002 0.000 0.268 513 L C 0.370 177.264 176.870 0.041 0.000 1.158 513 L CA -0.311 54.589 54.840 0.100 0.000 0.819 513 L CB 0.574 42.697 42.059 0.106 0.000 1.112 513 L HN 0.488 nan 8.230 nan 0.000 0.458 514 K N 3.033 123.466 120.400 0.054 0.000 2.368 514 K HA 0.215 4.534 4.320 -0.002 0.000 0.282 514 K C -2.256 174.348 176.600 0.005 0.000 1.035 514 K CA -1.603 54.700 56.287 0.027 0.000 0.973 514 K CB 0.183 32.705 32.500 0.037 0.000 0.957 514 K HN 0.254 nan 8.250 nan 0.000 0.474 515 P HA -0.093 nan 4.420 nan 0.000 0.266 515 P C -0.333 176.948 177.300 -0.032 0.000 1.195 515 P CA -0.270 62.817 63.100 -0.022 0.000 0.768 515 P CB 0.538 32.233 31.700 -0.007 0.000 0.838 516 V N 0.000 119.873 119.914 -0.068 0.000 2.409 516 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 516 V CA 0.000 62.269 62.300 -0.051 0.000 1.235 516 V CB 0.000 31.733 31.823 -0.149 0.000 1.184 516 V HN 0.000 nan 8.190 nan 0.000 0.556