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 2ond_1_B DATA FIRST_RESID 242 DATA SEQUENCE TPQEAQQVDX WKKYIQWEKS NPLRTEDQTL ITKRVXFAYE QCLLVLGHHP DATA SEQUENCE DIWYEAAQYL EQSSKLLAEK GDXNNAKLFS DEAANIYERA ISTLLKKNXL DATA SEQUENCE LYFAYADYEE SRXKYEKVHS IYNRLLAIED IDPTLVYIQY XKFARRAEGI DATA SEQUENCE KSGRXIFKKA REDARTRHHV YVTAALXEYY CSKDKSVAFK IFELGLKKYG DATA SEQUENCE DIPEYVLAYI DYLSHLNEDN NTRVLFERVL TSGSLPPEKS GEIWARFLAF DATA SEQUENCE ESNIGDLASI LKVEKRRFTA FREEYEGKET ALLVDRYKFX DLYPCSASEL DATA SEQUENCE KALGYKDV 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 242 T HA 0.000 nan 4.350 nan 0.000 0.228 242 T C 0.000 174.730 174.700 0.051 0.000 1.109 242 T CA 0.000 62.129 62.100 0.048 0.000 1.349 242 T CB 0.000 68.902 68.868 0.057 0.000 0.612 243 P HA -0.156 nan 4.420 nan 0.000 0.215 243 P C 1.786 179.110 177.300 0.039 0.000 1.157 243 P CA 1.134 64.255 63.100 0.035 0.000 0.874 243 P CB 0.259 31.974 31.700 0.025 0.000 0.790 244 Q N -0.147 119.677 119.800 0.039 0.000 2.014 244 Q HA -0.244 4.096 4.340 0.000 0.000 0.207 244 Q C 2.204 178.236 176.000 0.053 0.000 0.993 244 Q CA 1.777 57.604 55.803 0.039 0.000 0.850 244 Q CB -1.194 27.568 28.738 0.040 0.000 0.916 244 Q HN 0.325 nan 8.270 nan 0.000 0.417 245 E N 0.579 120.824 120.200 0.074 0.000 2.065 245 E HA -0.204 4.146 4.350 0.000 0.000 0.201 245 E C 1.847 178.495 176.600 0.080 0.000 1.016 245 E CA 1.862 58.322 56.400 0.100 0.000 0.818 245 E CB -0.478 29.317 29.700 0.160 0.000 0.749 245 E HN 0.346 nan 8.360 nan 0.000 0.453 246 A N 0.470 123.340 122.820 0.084 0.000 1.940 246 A HA -0.311 4.009 4.320 0.000 0.000 0.219 246 A C 2.253 179.864 177.584 0.046 0.000 1.176 246 A CA 2.046 54.126 52.037 0.071 0.000 0.631 246 A CB -0.808 18.229 19.000 0.061 0.000 0.814 246 A HN 0.497 nan 8.150 nan 0.000 0.446 247 Q N -0.652 119.170 119.800 0.038 0.000 2.084 247 Q HA -0.268 4.072 4.340 0.000 0.000 0.202 247 Q C 2.222 178.238 176.000 0.027 0.000 0.978 247 Q CA 1.943 57.761 55.803 0.024 0.000 0.844 247 Q CB -0.172 28.575 28.738 0.015 0.000 0.898 247 Q HN 0.828 nan 8.270 nan 0.000 0.426 248 Q N -0.561 119.265 119.800 0.044 0.000 2.079 248 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 248 Q C 2.241 178.326 176.000 0.142 0.000 0.974 248 Q CA 1.576 57.436 55.803 0.095 0.000 0.840 248 Q CB 0.048 28.852 28.738 0.110 0.000 0.898 248 Q HN 0.236 nan 8.270 nan 0.000 0.430 249 V N 1.352 121.284 119.914 0.031 0.000 2.255 249 V HA -0.211 3.909 4.120 0.000 0.000 0.247 249 V C 1.421 177.555 176.094 0.067 0.000 1.051 249 V CA 1.380 63.673 62.300 -0.012 0.000 1.018 249 V CB -0.504 31.275 31.823 -0.073 0.000 0.641 249 V HN 0.462 nan 8.190 nan 0.000 0.445 253 K N 1.601 122.115 120.400 0.189 0.000 2.074 253 K HA -0.130 4.191 4.320 0.000 0.000 0.209 253 K C 1.357 177.993 176.600 0.061 0.000 1.048 253 K CA 1.594 57.934 56.287 0.087 0.000 0.926 253 K CB -0.429 32.113 32.500 0.069 0.000 0.713 253 K HN 0.274 nan 8.250 nan 0.000 0.444 254 K N -0.151 120.288 120.400 0.066 0.000 2.026 254 K HA -0.180 4.140 4.320 0.000 0.000 0.208 254 K C 2.256 178.903 176.600 0.077 0.000 1.048 254 K CA 1.436 57.754 56.287 0.051 0.000 0.929 254 K CB -0.397 32.115 32.500 0.020 0.000 0.713 254 K HN 0.117 nan 8.250 nan 0.000 0.439 255 Y N 2.007 122.280 120.300 -0.045 0.000 2.030 255 Y HA -0.294 4.256 4.550 0.000 0.000 0.274 255 Y C 2.030 177.957 175.900 0.046 0.000 1.153 255 Y CA 1.729 59.813 58.100 -0.027 0.000 1.115 255 Y CB -0.340 38.015 38.460 -0.175 0.000 0.969 255 Y HN -0.054 nan 8.280 nan 0.000 0.488 256 I N 0.075 120.698 120.570 0.089 0.000 2.143 256 I HA -0.409 3.761 4.170 0.000 0.000 0.245 256 I C 2.459 178.428 176.117 -0.247 0.000 1.068 256 I CA 1.892 63.079 61.300 -0.188 0.000 1.326 256 I CB -0.593 37.160 38.000 -0.412 0.000 1.028 256 I HN 0.355 nan 8.210 nan 0.000 0.412 257 Q N 0.222 119.951 119.800 -0.119 0.000 2.050 257 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 257 Q C 1.849 177.808 176.000 -0.067 0.000 0.980 257 Q CA 1.929 57.687 55.803 -0.075 0.000 0.840 257 Q CB -0.534 28.203 28.738 -0.002 0.000 0.898 257 Q HN 0.565 nan 8.270 nan 0.000 0.424 258 W N 1.032 122.196 121.300 -0.227 0.000 2.335 258 W HA -0.211 4.449 4.660 0.000 0.000 0.311 258 W C 1.884 178.237 176.519 -0.277 0.000 1.213 258 W CA 2.034 59.236 57.345 -0.238 0.000 1.274 258 W CB -0.351 28.938 29.460 -0.285 0.000 1.148 258 W HN 0.221 nan 8.180 nan 0.000 0.498 259 E N 0.310 120.297 120.200 -0.355 0.000 2.265 259 E HA -0.177 4.173 4.350 0.000 0.000 0.196 259 E C 1.892 178.262 176.600 -0.382 0.000 0.996 259 E CA 1.439 57.556 56.400 -0.471 0.000 0.832 259 E CB -0.195 29.279 29.700 -0.376 0.000 0.756 259 E HN 0.263 nan 8.360 nan 0.000 0.491 260 K N -0.579 119.641 120.400 -0.300 0.000 2.288 260 K HA -0.022 4.298 4.320 0.000 0.000 0.201 260 K C 1.934 178.447 176.600 -0.144 0.000 1.048 260 K CA 1.029 57.209 56.287 -0.178 0.000 0.956 260 K CB 0.072 32.515 32.500 -0.095 0.000 0.746 260 K HN 0.137 nan 8.250 nan 0.000 0.461 261 S N 0.741 116.290 115.700 -0.252 0.000 2.522 261 S HA -0.125 4.345 4.470 0.000 0.000 0.227 261 S C 0.475 174.913 174.600 -0.270 0.000 0.986 261 S CA 0.245 58.303 58.200 -0.236 0.000 0.929 261 S CB -0.584 62.450 63.200 -0.276 0.000 0.769 261 S HN 0.474 nan 8.310 nan 0.000 0.529 262 N N 1.761 120.258 118.700 -0.338 0.000 2.641 262 N HA -0.088 4.652 4.740 0.000 0.000 0.267 262 N C -1.742 173.570 175.510 -0.329 0.000 1.087 262 N CA 0.423 53.298 53.050 -0.291 0.000 0.731 262 N CB -0.192 38.203 38.487 -0.152 0.000 0.886 262 N HN 0.367 nan 8.380 nan 0.000 0.547 263 P HA -0.163 nan 4.420 nan 0.000 0.220 263 P C 0.397 177.572 177.300 -0.208 0.000 1.144 263 P CA 1.232 64.074 63.100 -0.431 0.000 0.800 263 P CB 0.110 31.356 31.700 -0.756 0.000 0.772 264 L N 0.831 121.940 121.223 -0.190 0.000 2.828 264 L HA 0.316 4.656 4.340 0.000 0.000 0.233 264 L C 0.474 177.293 176.870 -0.086 0.000 1.250 264 L CA -1.138 53.642 54.840 -0.100 0.000 1.125 264 L CB -0.464 41.549 42.059 -0.077 0.000 1.432 264 L HN -0.053 nan 8.230 nan 0.000 0.444 265 R N -0.509 119.940 120.500 -0.084 0.000 3.972 265 R HA -0.129 4.211 4.340 0.000 0.000 0.133 265 R C -0.878 175.393 176.300 -0.048 0.000 0.492 265 R CA 0.646 56.708 56.100 -0.063 0.000 0.819 265 R CB -1.028 29.245 30.300 -0.045 0.000 1.090 265 R HN 0.227 nan 8.270 nan 0.000 0.252 266 T N 3.081 117.608 114.554 -0.045 0.000 2.928 266 T HA 0.102 4.453 4.350 0.000 0.000 0.296 266 T C -0.097 174.592 174.700 -0.018 0.000 1.000 266 T CA -0.700 61.382 62.100 -0.030 0.000 0.989 266 T CB 1.740 70.590 68.868 -0.030 0.000 1.005 266 T HN 0.609 nan 8.240 nan 0.000 0.442 267 E N 1.943 122.136 120.200 -0.013 0.000 2.416 267 E HA 0.020 4.370 4.350 0.000 0.000 0.189 267 E C 0.033 176.633 176.600 0.001 0.000 1.091 267 E CA 0.091 56.487 56.400 -0.007 0.000 0.889 267 E CB 0.062 29.757 29.700 -0.008 0.000 1.015 267 E HN 0.457 nan 8.360 nan 0.000 0.479 268 D N 0.280 120.682 120.400 0.005 0.000 2.485 268 D HA 0.016 4.656 4.640 0.000 0.000 0.229 268 D C 0.728 177.051 176.300 0.039 0.000 1.101 268 D CA -0.221 53.789 54.000 0.017 0.000 0.906 268 D CB 0.959 41.767 40.800 0.013 0.000 1.019 268 D HN -0.017 nan 8.370 nan 0.000 0.516 269 Q N 1.636 121.466 119.800 0.051 0.000 2.002 269 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 269 Q C 1.922 178.023 176.000 0.167 0.000 0.988 269 Q CA 2.840 58.698 55.803 0.092 0.000 0.843 269 Q CB -0.666 28.123 28.738 0.084 0.000 0.908 269 Q HN 0.558 nan 8.270 nan 0.000 0.420 270 T N -1.375 113.288 114.554 0.182 0.000 2.896 270 T HA -0.202 4.148 4.350 0.000 0.000 0.270 270 T C 1.553 176.407 174.700 0.257 0.000 1.104 270 T CA 1.388 63.669 62.100 0.302 0.000 1.115 270 T CB -0.281 68.655 68.868 0.113 0.000 0.843 270 T HN 0.278 nan 8.240 nan 0.000 0.523 271 L N -0.003 121.304 121.223 0.141 0.000 2.221 271 L HA 0.434 4.775 4.340 0.000 0.000 0.202 271 L C 2.240 179.152 176.870 0.071 0.000 1.074 271 L CA 0.846 55.739 54.840 0.088 0.000 0.795 271 L CB -0.320 41.763 42.059 0.041 0.000 0.960 271 L HN 0.248 nan 8.230 nan 0.000 0.458 272 I N -0.587 120.027 120.570 0.074 0.000 2.226 272 I HA -0.289 3.881 4.170 0.000 0.000 0.245 272 I C 2.182 178.352 176.117 0.088 0.000 1.100 272 I CA 1.664 62.995 61.300 0.051 0.000 1.374 272 I CB -0.912 37.130 38.000 0.069 0.000 1.057 272 I HN 0.240 nan 8.210 nan 0.000 0.413 273 T N 0.936 115.593 114.554 0.172 0.000 2.622 273 T HA -0.202 4.148 4.350 0.000 0.000 0.266 273 T C 1.907 176.624 174.700 0.028 0.000 1.047 273 T CA 1.508 63.713 62.100 0.174 0.000 1.159 273 T CB -0.228 68.669 68.868 0.049 0.000 0.863 273 T HN 0.296 nan 8.240 nan 0.000 0.422 274 K N 0.740 121.180 120.400 0.066 0.000 2.044 274 K HA -0.131 4.189 4.320 0.000 0.000 0.210 274 K C 2.605 179.251 176.600 0.077 0.000 1.049 274 K CA 1.369 57.698 56.287 0.070 0.000 0.927 274 K CB -0.200 32.361 32.500 0.100 0.000 0.713 274 K HN 0.263 nan 8.250 nan 0.000 0.443 275 R N 0.771 121.297 120.500 0.043 0.000 2.081 275 R HA -0.062 4.278 4.340 0.000 0.000 0.235 275 R C 1.280 177.609 176.300 0.048 0.000 1.131 275 R CA 0.775 56.904 56.100 0.049 0.000 0.960 275 R CB -0.435 29.854 30.300 -0.018 0.000 0.856 275 R HN -0.012 nan 8.270 nan 0.000 0.436 279 A N 0.581 123.476 122.820 0.127 0.000 1.877 279 A HA -0.131 4.189 4.320 0.000 0.000 0.216 279 A C 1.852 179.416 177.584 -0.034 0.000 1.186 279 A CA 2.215 54.349 52.037 0.162 0.000 0.620 279 A CB -1.558 17.577 19.000 0.224 0.000 0.822 279 A HN 0.620 nan 8.150 nan 0.000 0.443 280 Y N 0.171 120.391 120.300 -0.135 0.000 2.097 280 Y HA -0.249 4.301 4.550 0.000 0.000 0.282 280 Y C 2.815 178.461 175.900 -0.423 0.000 1.152 280 Y CA 1.473 59.403 58.100 -0.284 0.000 1.136 280 Y CB -0.046 38.235 38.460 -0.299 0.000 0.975 280 Y HN 0.306 nan 8.280 nan 0.000 0.498 281 E N 0.070 120.150 120.200 -0.199 0.000 2.065 281 E HA -0.263 4.088 4.350 0.000 0.000 0.201 281 E C 2.021 178.371 176.600 -0.418 0.000 1.016 281 E CA 1.397 57.611 56.400 -0.310 0.000 0.818 281 E CB -0.404 29.145 29.700 -0.251 0.000 0.749 281 E HN 0.538 nan 8.360 nan 0.000 0.453 282 Q N 0.007 119.511 119.800 -0.493 0.000 2.170 282 Q HA -0.128 4.212 4.340 0.000 0.000 0.203 282 Q C 2.367 177.892 176.000 -0.791 0.000 0.976 282 Q CA 0.871 56.386 55.803 -0.480 0.000 0.858 282 Q CB -1.070 27.503 28.738 -0.276 0.000 0.907 282 Q HN 0.372 nan 8.270 nan 0.000 0.433 283 C N 0.132 118.778 119.300 -1.091 0.000 2.476 283 C HA -0.015 4.445 4.460 0.000 0.000 0.278 283 C C 2.684 177.142 174.990 -0.888 0.000 1.274 283 C CA 0.212 58.321 59.018 -1.515 0.000 1.713 283 C CB -1.030 26.032 27.740 -1.130 0.000 2.039 283 C HN 0.479 nan 8.230 nan 0.000 0.484 284 L N 0.705 121.514 121.223 -0.690 0.000 2.265 284 L HA -0.107 4.234 4.340 0.000 0.000 0.215 284 L C 2.389 179.013 176.870 -0.411 0.000 1.117 284 L CA 0.800 55.235 54.840 -0.675 0.000 0.782 284 L CB -0.635 40.859 42.059 -0.941 0.000 0.914 284 L HN 0.401 nan 8.230 nan 0.000 0.441 285 L N -0.850 120.147 121.223 -0.377 0.000 2.191 285 L HA -0.142 4.198 4.340 0.000 0.000 0.212 285 L C 1.793 178.563 176.870 -0.166 0.000 1.103 285 L CA 1.629 56.335 54.840 -0.224 0.000 0.769 285 L CB 0.047 41.976 42.059 -0.218 0.000 0.908 285 L HN 0.005 nan 8.230 nan 0.000 0.438 286 V N -1.689 118.082 119.914 -0.238 0.000 3.548 286 V HA 0.151 4.271 4.120 0.000 0.000 0.279 286 V C 0.997 177.064 176.094 -0.045 0.000 1.446 286 V CA 0.102 62.324 62.300 -0.130 0.000 1.023 286 V CB 0.513 32.255 31.823 -0.135 0.000 0.820 286 V HN 0.184 nan 8.190 nan 0.000 0.438 287 L N 0.673 121.788 121.223 -0.178 0.000 3.255 287 L HA 0.416 4.756 4.340 0.000 0.000 0.293 287 L C 1.865 178.694 176.870 -0.068 0.000 1.302 287 L CA 0.279 55.014 54.840 -0.175 0.000 0.977 287 L CB 0.463 42.202 42.059 -0.533 0.000 1.390 287 L HN 0.314 nan 8.230 nan 0.000 0.588 288 G N -0.366 108.533 108.800 0.165 0.000 2.535 288 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 288 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 288 G C 1.268 176.516 174.900 0.579 0.000 1.122 288 G CA 0.428 45.733 45.100 0.342 0.000 0.769 288 G HN 0.633 nan 8.290 nan 0.000 0.549 289 H N -0.858 118.371 119.070 0.265 0.000 2.539 289 H HA 0.121 4.677 4.556 0.000 0.000 0.267 289 H C -0.319 175.120 175.328 0.186 0.000 0.982 289 H CA -0.206 55.968 56.048 0.209 0.000 1.146 289 H CB -0.393 29.442 29.762 0.121 0.000 1.382 289 H HN 0.309 nan 8.280 nan 0.000 0.577 290 H N 1.908 120.911 119.070 -0.111 0.000 2.685 290 H HA 0.227 4.783 4.556 0.000 0.000 0.286 290 H C -1.603 173.778 175.328 0.089 0.000 1.102 290 H CA -2.383 53.611 56.048 -0.090 0.000 1.254 290 H CB 1.415 31.056 29.762 -0.201 0.000 1.397 290 H HN 0.084 nan 8.280 nan 0.000 0.473 291 P HA -0.253 nan 4.420 nan 0.000 0.216 291 P C 1.253 178.696 177.300 0.237 0.000 1.154 291 P CA 1.613 64.844 63.100 0.218 0.000 0.865 291 P CB 0.400 32.151 31.700 0.085 0.000 0.789 292 D N -0.475 120.031 120.400 0.175 0.000 2.133 292 D HA -0.187 4.453 4.640 0.000 0.000 0.195 292 D C 1.809 178.198 176.300 0.148 0.000 0.997 292 D CA 1.299 55.410 54.000 0.185 0.000 0.840 292 D CB -1.138 39.752 40.800 0.150 0.000 0.947 292 D HN 0.122 nan 8.370 nan 0.000 0.452 293 I N -0.060 120.548 120.570 0.064 0.000 2.208 293 I HA -0.205 3.965 4.170 0.000 0.000 0.245 293 I C 2.466 178.440 176.117 -0.238 0.000 1.097 293 I CA 0.805 62.049 61.300 -0.094 0.000 1.363 293 I CB -1.438 36.401 38.000 -0.270 0.000 1.051 293 I HN 0.111 nan 8.210 nan 0.000 0.413 294 W N 0.285 121.510 121.300 -0.125 0.000 2.354 294 W HA -0.261 4.399 4.660 0.000 0.000 0.315 294 W C 2.826 179.174 176.519 -0.285 0.000 1.206 294 W CA 1.328 58.537 57.345 -0.227 0.000 1.290 294 W CB -1.207 28.157 29.460 -0.159 0.000 1.152 294 W HN 0.069 nan 8.180 nan 0.000 0.489 295 Y N 1.666 121.981 120.300 0.026 0.000 2.097 295 Y HA -0.295 4.255 4.550 0.000 0.000 0.282 295 Y C 2.181 178.009 175.900 -0.119 0.000 1.152 295 Y CA 2.285 60.369 58.100 -0.028 0.000 1.136 295 Y CB -0.791 37.717 38.460 0.081 0.000 0.975 295 Y HN 0.054 nan 8.280 nan 0.000 0.498 296 E N -0.141 119.931 120.200 -0.213 0.000 2.118 296 E HA -0.224 4.126 4.350 0.000 0.000 0.195 296 E C 2.359 178.687 176.600 -0.453 0.000 0.992 296 E CA 0.970 57.210 56.400 -0.267 0.000 0.804 296 E CB -0.347 29.370 29.700 0.027 0.000 0.741 296 E HN 0.587 nan 8.360 nan 0.000 0.458 297 A N 1.661 123.975 122.820 -0.844 0.000 1.855 297 A HA -0.086 4.234 4.320 0.000 0.000 0.215 297 A C 2.448 179.621 177.584 -0.686 0.000 1.191 297 A CA 1.640 52.866 52.037 -1.351 0.000 0.613 297 A CB -0.704 17.392 19.000 -1.508 0.000 0.829 297 A HN 0.287 nan 8.150 nan 0.000 0.442 298 A N -1.349 121.080 122.820 -0.652 0.000 1.978 298 A HA -0.205 4.115 4.320 0.000 0.000 0.220 298 A C 2.128 179.377 177.584 -0.559 0.000 1.170 298 A CA 1.810 53.423 52.037 -0.708 0.000 0.636 298 A CB -0.418 17.868 19.000 -1.190 0.000 0.810 298 A HN 0.510 nan 8.150 nan 0.000 0.448 299 Q N -1.789 117.691 119.800 -0.534 0.000 2.049 299 Q HA -0.127 4.213 4.340 0.000 0.000 0.198 299 Q C 1.939 177.804 176.000 -0.224 0.000 0.971 299 Q CA 1.620 57.187 55.803 -0.395 0.000 0.833 299 Q CB -0.664 27.781 28.738 -0.489 0.000 0.896 299 Q HN 0.831 nan 8.270 nan 0.000 0.434 300 Y N 1.413 121.556 120.300 -0.263 0.000 2.081 300 Y HA -0.271 4.279 4.550 0.000 0.000 0.280 300 Y C 2.164 177.965 175.900 -0.165 0.000 1.163 300 Y CA 1.605 59.617 58.100 -0.146 0.000 1.135 300 Y CB -0.392 38.036 38.460 -0.052 0.000 0.970 300 Y HN 0.028 nan 8.280 nan 0.000 0.498 301 L N 0.072 121.235 121.223 -0.100 0.000 2.012 301 L HA -0.279 4.061 4.340 0.000 0.000 0.210 301 L C 2.614 179.405 176.870 -0.131 0.000 1.073 301 L CA 2.024 56.758 54.840 -0.176 0.000 0.748 301 L CB -0.625 41.307 42.059 -0.210 0.000 0.891 301 L HN 0.336 nan 8.230 nan 0.000 0.431 302 E N -0.345 119.764 120.200 -0.152 0.000 2.160 302 E HA -0.280 4.070 4.350 0.000 0.000 0.195 302 E C 2.119 178.700 176.600 -0.031 0.000 0.991 302 E CA 1.394 57.763 56.400 -0.052 0.000 0.810 302 E CB 0.105 29.753 29.700 -0.088 0.000 0.742 302 E HN 0.593 nan 8.360 nan 0.000 0.466 303 Q N -0.553 119.167 119.800 -0.134 0.000 2.137 303 Q HA -0.026 4.314 4.340 0.000 0.000 0.198 303 Q C 2.302 178.206 176.000 -0.160 0.000 0.960 303 Q CA 1.217 56.930 55.803 -0.150 0.000 0.847 303 Q CB 0.215 28.815 28.738 -0.231 0.000 0.915 303 Q HN 0.092 nan 8.270 nan 0.000 0.448 304 S N 0.830 116.387 115.700 -0.238 0.000 2.383 304 S HA -0.151 4.319 4.470 0.000 0.000 0.227 304 S C 1.999 176.681 174.600 0.136 0.000 1.026 304 S CA 1.225 59.370 58.200 -0.092 0.000 0.981 304 S CB -0.274 62.864 63.200 -0.103 0.000 0.818 304 S HN 0.345 nan 8.310 nan 0.000 0.472 305 S N 0.994 116.796 115.700 0.171 0.000 2.442 305 S HA -0.046 4.424 4.470 0.000 0.000 0.236 305 S C 1.764 176.416 174.600 0.085 0.000 1.007 305 S CA 1.182 59.492 58.200 0.183 0.000 0.965 305 S CB -0.134 63.186 63.200 0.201 0.000 0.773 305 S HN 0.504 nan 8.310 nan 0.000 0.504 306 K N 0.060 120.490 120.400 0.050 0.000 2.211 306 K HA 0.224 4.544 4.320 0.000 0.000 0.201 306 K C 1.891 178.499 176.600 0.013 0.000 1.052 306 K CA 0.492 56.797 56.287 0.030 0.000 0.973 306 K CB -0.053 32.461 32.500 0.022 0.000 0.766 306 K HN 0.367 nan 8.250 nan 0.000 0.466 307 L N 0.804 122.029 121.223 0.004 0.000 2.131 307 L HA -0.076 4.264 4.340 0.000 0.000 0.206 307 L C 2.129 179.002 176.870 0.006 0.000 1.087 307 L CA 0.702 55.541 54.840 -0.002 0.000 0.767 307 L CB -0.251 41.798 42.059 -0.016 0.000 0.917 307 L HN 0.175 nan 8.230 nan 0.000 0.441 308 L N -0.228 121.005 121.223 0.016 0.000 2.072 308 L HA -0.096 4.244 4.340 0.000 0.000 0.205 308 L C 2.773 179.633 176.870 -0.017 0.000 1.079 308 L CA 1.035 55.871 54.840 -0.007 0.000 0.752 308 L CB -0.696 41.341 42.059 -0.036 0.000 0.906 308 L HN 0.197 nan 8.230 nan 0.000 0.436 309 A N -0.489 122.327 122.820 -0.006 0.000 2.119 309 A HA -0.179 4.141 4.320 0.000 0.000 0.217 309 A C 2.117 179.699 177.584 -0.002 0.000 1.153 309 A CA 1.072 53.105 52.037 -0.006 0.000 0.692 309 A CB -0.355 18.649 19.000 0.008 0.000 0.799 309 A HN 0.430 nan 8.150 nan 0.000 0.458 310 E N -0.565 119.636 120.200 0.001 0.000 2.502 310 E HA 0.029 4.379 4.350 0.000 0.000 0.194 310 E C 1.006 177.604 176.600 -0.003 0.000 1.062 310 E CA 0.396 56.797 56.400 0.001 0.000 0.867 310 E CB 0.034 29.736 29.700 0.003 0.000 0.888 310 E HN 0.545 nan 8.360 nan 0.000 0.510 311 K N -1.769 118.627 120.400 -0.007 0.000 2.438 311 K HA 0.212 4.532 4.320 0.000 0.000 0.206 311 K C 0.709 177.302 176.600 -0.012 0.000 1.081 311 K CA 0.416 56.698 56.287 -0.008 0.000 1.053 311 K CB 1.690 34.184 32.500 -0.009 0.000 0.908 311 K HN 0.166 nan 8.250 nan 0.000 0.556 312 G N 1.400 110.192 108.800 -0.014 0.000 2.376 312 G HA2 -0.247 3.713 3.960 0.000 0.000 0.208 312 G HA3 -0.247 3.713 3.960 0.000 0.000 0.208 312 G C 0.116 175.001 174.900 -0.025 0.000 1.032 312 G CA 0.046 45.136 45.100 -0.017 0.000 0.641 312 G HN 0.351 nan 8.290 nan 0.000 0.503 316 N N 2.319 120.884 118.700 -0.226 0.000 2.223 316 N HA -0.038 4.702 4.740 0.000 0.000 0.185 316 N C 1.656 176.918 175.510 -0.413 0.000 1.016 316 N CA 1.331 54.103 53.050 -0.462 0.000 0.863 316 N CB -0.077 38.054 38.487 -0.593 0.000 0.983 316 N HN 0.360 nan 8.380 nan 0.000 0.429 317 A N 1.669 124.371 122.820 -0.196 0.000 1.873 317 A HA -0.216 4.104 4.320 0.000 0.000 0.218 317 A C 2.243 179.827 177.584 -0.001 0.000 1.193 317 A CA 1.829 53.827 52.037 -0.065 0.000 0.629 317 A CB -0.570 18.412 19.000 -0.029 0.000 0.826 317 A HN 0.303 nan 8.150 nan 0.000 0.447 318 K N -0.797 119.594 120.400 -0.016 0.000 2.097 318 K HA -0.096 4.224 4.320 0.000 0.000 0.205 318 K C 1.944 178.576 176.600 0.052 0.000 1.050 318 K CA 1.296 57.599 56.287 0.027 0.000 0.938 318 K CB -0.300 32.205 32.500 0.009 0.000 0.718 318 K HN 0.341 nan 8.250 nan 0.000 0.442 319 L N 0.585 121.806 121.223 -0.004 0.000 1.989 319 L HA -0.172 4.168 4.340 0.000 0.000 0.211 319 L C 1.933 178.937 176.870 0.224 0.000 1.071 319 L CA 1.840 56.706 54.840 0.044 0.000 0.749 319 L CB -0.624 41.390 42.059 -0.076 0.000 0.890 319 L HN 0.123 nan 8.230 nan 0.000 0.431 320 F N -0.564 119.410 119.950 0.040 0.000 2.234 320 F HA -0.091 4.436 4.527 0.000 0.000 0.299 320 F C 2.924 178.757 175.800 0.055 0.000 1.087 320 F CA 1.034 59.056 58.000 0.037 0.000 1.340 320 F CB -1.564 37.451 39.000 0.025 0.000 1.031 320 F HN 0.291 nan 8.300 nan 0.000 0.500 321 S N -0.059 115.806 115.700 0.276 0.000 2.338 321 S HA -0.167 4.303 4.470 0.000 0.000 0.218 321 S C 1.865 176.640 174.600 0.292 0.000 1.032 321 S CA 1.566 59.934 58.200 0.280 0.000 0.999 321 S CB -0.338 62.995 63.200 0.221 0.000 0.905 321 S HN 0.274 nan 8.310 nan 0.000 0.439 322 D N 0.676 121.204 120.400 0.214 0.000 2.218 322 D HA -0.072 4.568 4.640 0.000 0.000 0.204 322 D C 1.954 178.353 176.300 0.165 0.000 0.976 322 D CA 0.773 54.886 54.000 0.189 0.000 0.853 322 D CB -0.180 40.698 40.800 0.129 0.000 0.939 322 D HN 0.427 nan 8.370 nan 0.000 0.481 323 E N 0.919 121.210 120.200 0.152 0.000 2.046 323 E HA -0.060 4.290 4.350 0.000 0.000 0.190 323 E C 2.169 178.767 176.600 -0.004 0.000 0.982 323 E CA 0.638 57.089 56.400 0.084 0.000 0.800 323 E CB -0.477 29.287 29.700 0.106 0.000 0.756 323 E HN 0.185 nan 8.360 nan 0.000 0.449 324 A N 1.598 124.401 122.820 -0.028 0.000 1.917 324 A HA -0.202 4.118 4.320 0.000 0.000 0.219 324 A C 2.432 179.893 177.584 -0.204 0.000 1.182 324 A CA 2.554 54.451 52.037 -0.232 0.000 0.633 324 A CB -0.792 18.004 19.000 -0.339 0.000 0.819 324 A HN 0.275 nan 8.150 nan 0.000 0.448 325 A N -0.150 122.754 122.820 0.140 0.000 1.908 325 A HA -0.242 4.078 4.320 0.000 0.000 0.218 325 A C 2.053 179.664 177.584 0.045 0.000 1.181 325 A CA 1.793 54.031 52.037 0.335 0.000 0.627 325 A CB -0.731 18.564 19.000 0.493 0.000 0.818 325 A HN 0.659 nan 8.150 nan 0.000 0.445 326 N N -0.207 118.499 118.700 0.009 0.000 2.381 326 N HA -0.090 4.650 4.740 0.000 0.000 0.182 326 N C 1.474 176.900 175.510 -0.140 0.000 1.025 326 N CA 0.883 53.904 53.050 -0.048 0.000 0.888 326 N CB -0.093 38.396 38.487 0.003 0.000 0.965 326 N HN 0.369 nan 8.380 nan 0.000 0.438 327 I N 0.595 121.044 120.570 -0.203 0.000 2.252 327 I HA -0.242 3.928 4.170 0.000 0.000 0.245 327 I C 1.605 177.518 176.117 -0.341 0.000 1.102 327 I CA 1.013 62.196 61.300 -0.195 0.000 1.385 327 I CB -1.291 36.518 38.000 -0.319 0.000 1.064 327 I HN 0.151 nan 8.210 nan 0.000 0.414 328 Y N 1.130 121.153 120.300 -0.461 0.000 2.114 328 Y HA -0.279 4.271 4.550 0.000 0.000 0.284 328 Y C 2.728 178.085 175.900 -0.905 0.000 1.143 328 Y CA 1.541 59.176 58.100 -0.775 0.000 1.135 328 Y CB -0.414 37.282 38.460 -1.274 0.000 0.980 328 Y HN 0.109 nan 8.280 nan 0.000 0.499 329 E N 0.917 120.688 120.200 -0.716 0.000 2.114 329 E HA -0.236 4.114 4.350 0.000 0.000 0.199 329 E C 2.008 178.419 176.600 -0.316 0.000 1.008 329 E CA 1.698 57.872 56.400 -0.377 0.000 0.810 329 E CB -0.137 29.495 29.700 -0.113 0.000 0.739 329 E HN 0.310 nan 8.360 nan 0.000 0.456 330 R N -0.570 119.732 120.500 -0.331 0.000 2.090 330 R HA 0.076 4.416 4.340 0.000 0.000 0.228 330 R C 2.379 178.259 176.300 -0.700 0.000 1.110 330 R CA 1.010 56.905 56.100 -0.342 0.000 0.973 330 R CB -0.322 29.894 30.300 -0.140 0.000 0.869 330 R HN 0.225 nan 8.270 nan 0.000 0.440 331 A N 1.628 123.781 122.820 -1.112 0.000 1.972 331 A HA -0.122 4.198 4.320 0.000 0.000 0.219 331 A C 2.093 179.171 177.584 -0.844 0.000 1.169 331 A CA 1.373 52.458 52.037 -1.587 0.000 0.635 331 A CB -0.536 17.568 19.000 -1.493 0.000 0.810 331 A HN 0.491 nan 8.150 nan 0.000 0.446 332 I N -4.699 115.507 120.570 -0.606 0.000 3.645 332 I HA 0.133 4.304 4.170 0.000 0.000 0.300 332 I C 1.434 177.384 176.117 -0.278 0.000 1.260 332 I CA 1.040 62.057 61.300 -0.471 0.000 1.365 332 I CB 0.175 37.711 38.000 -0.774 0.000 1.077 332 I HN 0.023 nan 8.210 nan 0.000 0.439 333 S N 1.033 116.573 115.700 -0.266 0.000 2.528 333 S HA 0.010 4.480 4.470 0.000 0.000 0.219 333 S C 1.597 176.122 174.600 -0.125 0.000 0.985 333 S CA 1.242 59.352 58.200 -0.149 0.000 0.914 333 S CB -0.091 63.034 63.200 -0.124 0.000 0.776 333 S HN 0.800 nan 8.310 nan 0.000 0.526 334 T N -0.236 114.214 114.554 -0.174 0.000 3.409 334 T HA 0.320 4.670 4.350 0.000 0.000 0.188 334 T C 1.456 176.110 174.700 -0.078 0.000 0.929 334 T CA -0.265 61.772 62.100 -0.106 0.000 1.184 334 T CB -0.641 68.177 68.868 -0.082 0.000 1.570 334 T HN 0.145 nan 8.240 nan 0.000 0.367 335 L N 0.468 121.643 121.223 -0.078 0.000 2.375 335 L HA 0.446 4.786 4.340 0.000 0.000 0.215 335 L C 0.886 177.736 176.870 -0.034 0.000 1.108 335 L CA 0.608 55.443 54.840 -0.009 0.000 0.830 335 L CB -0.132 41.996 42.059 0.115 0.000 0.959 335 L HN 0.272 nan 8.230 nan 0.000 0.457 336 L N -0.520 120.623 121.223 -0.134 0.000 2.999 336 L HA 0.214 4.554 4.340 0.000 0.000 0.263 336 L C 1.129 177.947 176.870 -0.087 0.000 1.320 336 L CA -0.171 54.604 54.840 -0.109 0.000 0.913 336 L CB 0.467 42.426 42.059 -0.168 0.000 1.296 336 L HN -0.016 nan 8.230 nan 0.000 0.546 337 K N 1.390 121.766 120.400 -0.041 0.000 2.160 337 K HA -0.163 4.157 4.320 0.000 0.000 0.206 337 K C 1.094 177.802 176.600 0.180 0.000 1.047 337 K CA 1.447 57.752 56.287 0.030 0.000 0.930 337 K CB 0.056 32.565 32.500 0.014 0.000 0.720 337 K HN 0.406 nan 8.250 nan 0.000 0.450 338 K N -0.092 120.372 120.400 0.106 0.000 2.896 338 K HA 0.168 4.488 4.320 0.000 0.000 0.210 338 K C -0.335 176.273 176.600 0.013 0.000 1.116 338 K CA -0.455 55.861 56.287 0.047 0.000 1.050 338 K CB 0.270 32.743 32.500 -0.044 0.000 0.812 338 K HN -0.097 nan 8.250 nan 0.000 0.462 342 L N -0.563 120.598 121.223 -0.103 0.000 2.056 342 L HA -0.146 4.194 4.340 0.000 0.000 0.207 342 L C 2.185 179.029 176.870 -0.043 0.000 1.078 342 L CA 2.011 56.834 54.840 -0.027 0.000 0.749 342 L CB -0.557 41.453 42.059 -0.083 0.000 0.901 342 L HN 0.338 nan 8.230 nan 0.000 0.433 343 Y N -0.598 119.597 120.300 -0.174 0.000 2.165 343 Y HA -0.267 4.283 4.550 0.000 0.000 0.286 343 Y C 2.354 178.216 175.900 -0.063 0.000 1.155 343 Y CA 1.858 59.879 58.100 -0.131 0.000 1.164 343 Y CB -0.438 37.892 38.460 -0.215 0.000 0.978 343 Y HN 0.031 nan 8.280 nan 0.000 0.513 344 F N -1.266 118.690 119.950 0.010 0.000 2.113 344 F HA -0.225 4.302 4.527 0.000 0.000 0.297 344 F C 2.537 178.272 175.800 -0.109 0.000 1.103 344 F CA 0.212 58.175 58.000 -0.062 0.000 1.248 344 F CB -0.545 38.457 39.000 0.004 0.000 0.999 344 F HN 0.039 nan 8.300 nan 0.000 0.475 345 A N -0.185 122.691 122.820 0.093 0.000 1.933 345 A HA -0.247 4.073 4.320 0.000 0.000 0.218 345 A C 2.019 179.429 177.584 -0.291 0.000 1.175 345 A CA 1.274 53.311 52.037 0.000 0.000 0.628 345 A CB -1.460 17.608 19.000 0.113 0.000 0.814 345 A HN 0.586 nan 8.150 nan 0.000 0.444 346 Y N 0.165 120.067 120.300 -0.662 0.000 2.089 346 Y HA -0.174 4.376 4.550 0.000 0.000 0.282 346 Y C 2.809 178.442 175.900 -0.445 0.000 1.139 346 Y CA 1.054 58.617 58.100 -0.894 0.000 1.123 346 Y CB -0.279 37.854 38.460 -0.545 0.000 0.980 346 Y HN 0.382 nan 8.280 nan 0.000 0.493 347 A N 0.563 123.175 122.820 -0.346 0.000 1.892 347 A HA -0.300 4.021 4.320 0.000 0.000 0.218 347 A C 1.663 179.056 177.584 -0.317 0.000 1.188 347 A CA 2.367 54.076 52.037 -0.548 0.000 0.631 347 A CB -1.044 17.417 19.000 -0.898 0.000 0.822 347 A HN 0.593 nan 8.150 nan 0.000 0.447 348 D N -2.120 118.194 120.400 -0.144 0.000 2.144 348 D HA -0.144 4.496 4.640 0.000 0.000 0.199 348 D C 1.683 178.013 176.300 0.050 0.000 0.984 348 D CA 1.564 55.557 54.000 -0.013 0.000 0.834 348 D CB -0.372 40.464 40.800 0.060 0.000 0.955 348 D HN 0.611 nan 8.370 nan 0.000 0.465 349 Y N 1.795 122.049 120.300 -0.077 0.000 2.133 349 Y HA -0.143 4.407 4.550 0.000 0.000 0.287 349 Y C 1.958 177.870 175.900 0.020 0.000 1.134 349 Y CA 1.363 59.467 58.100 0.006 0.000 1.133 349 Y CB -0.098 38.371 38.460 0.014 0.000 0.987 349 Y HN -0.150 nan 8.280 nan 0.000 0.502 350 E N 0.454 120.560 120.200 -0.156 0.000 2.204 350 E HA -0.241 4.109 4.350 0.000 0.000 0.195 350 E C 2.054 178.562 176.600 -0.153 0.000 0.990 350 E CA 1.350 57.607 56.400 -0.237 0.000 0.821 350 E CB -0.241 29.321 29.700 -0.230 0.000 0.750 350 E HN 0.712 nan 8.360 nan 0.000 0.477 351 E N 0.683 120.832 120.200 -0.086 0.000 2.107 351 E HA -0.114 4.236 4.350 0.000 0.000 0.191 351 E C 1.935 178.619 176.600 0.139 0.000 0.982 351 E CA 1.119 57.582 56.400 0.104 0.000 0.809 351 E CB 0.154 29.904 29.700 0.083 0.000 0.756 351 E HN 0.179 nan 8.360 nan 0.000 0.459 352 S N -0.128 115.584 115.700 0.021 0.000 2.481 352 S HA -0.006 4.464 4.470 0.000 0.000 0.231 352 S C 1.146 175.717 174.600 -0.048 0.000 0.996 352 S CA 0.038 58.251 58.200 0.021 0.000 0.942 352 S CB -0.014 63.205 63.200 0.033 0.000 0.768 352 S HN 0.068 nan 8.310 nan 0.000 0.520 356 Y N 0.967 121.336 120.300 0.115 0.000 2.165 356 Y HA -0.211 4.339 4.550 0.000 0.000 0.286 356 Y C 1.965 178.065 175.900 0.332 0.000 1.155 356 Y CA 1.344 59.609 58.100 0.275 0.000 1.164 356 Y CB -0.378 38.334 38.460 0.419 0.000 0.978 356 Y HN 0.370 nan 8.280 nan 0.000 0.513 357 E N 0.102 120.525 120.200 0.372 0.000 2.077 357 E HA -0.174 4.176 4.350 0.000 0.000 0.193 357 E C 2.155 178.850 176.600 0.159 0.000 0.989 357 E CA 1.374 57.934 56.400 0.266 0.000 0.800 357 E CB -0.209 29.567 29.700 0.127 0.000 0.746 357 E HN 0.136 nan 8.360 nan 0.000 0.452 358 K N 0.636 121.074 120.400 0.063 0.000 2.063 358 K HA -0.113 4.207 4.320 0.000 0.000 0.208 358 K C 1.827 178.316 176.600 -0.186 0.000 1.048 358 K CA 1.171 57.420 56.287 -0.064 0.000 0.928 358 K CB -0.612 31.834 32.500 -0.089 0.000 0.713 358 K HN 0.047 nan 8.250 nan 0.000 0.442 359 V N 0.756 120.546 119.914 -0.206 0.000 2.233 359 V HA -0.288 3.832 4.120 0.000 0.000 0.247 359 V C 2.045 177.874 176.094 -0.442 0.000 1.050 359 V CA 2.395 64.391 62.300 -0.507 0.000 1.010 359 V CB -0.798 30.551 31.823 -0.789 0.000 0.637 359 V HN 0.445 nan 8.190 nan 0.000 0.444 360 H N -0.351 118.654 119.070 -0.108 0.000 2.394 360 H HA -0.182 4.374 4.556 0.000 0.000 0.297 360 H C 2.593 177.881 175.328 -0.065 0.000 1.113 360 H CA 1.973 58.049 56.048 0.046 0.000 1.277 360 H CB -0.232 29.674 29.762 0.240 0.000 1.370 360 H HN 0.414 nan 8.280 nan 0.000 0.506 361 S N -0.307 115.408 115.700 0.026 0.000 2.368 361 S HA -0.115 4.355 4.470 0.000 0.000 0.224 361 S C 2.114 176.645 174.600 -0.114 0.000 1.029 361 S CA 1.215 59.399 58.200 -0.027 0.000 0.988 361 S CB -0.263 62.915 63.200 -0.037 0.000 0.838 361 S HN 0.351 nan 8.310 nan 0.000 0.462 362 I N -0.027 120.382 120.570 -0.268 0.000 2.142 362 I HA -0.191 3.980 4.170 0.000 0.000 0.240 362 I C 2.119 178.102 176.117 -0.224 0.000 1.078 362 I CA 1.657 62.783 61.300 -0.288 0.000 1.343 362 I CB -0.658 36.997 38.000 -0.576 0.000 1.046 362 I HN 0.353 nan 8.210 nan 0.000 0.405 363 Y N 0.950 121.044 120.300 -0.345 0.000 2.207 363 Y HA -0.266 4.284 4.550 0.000 0.000 0.287 363 Y C 2.610 178.306 175.900 -0.340 0.000 1.156 363 Y CA 1.273 59.096 58.100 -0.461 0.000 1.182 363 Y CB -0.369 37.449 38.460 -1.069 0.000 0.979 363 Y HN 0.254 nan 8.280 nan 0.000 0.521 364 N N 0.005 118.652 118.700 -0.089 0.000 2.216 364 N HA -0.099 4.641 4.740 0.000 0.000 0.183 364 N C 1.771 177.267 175.510 -0.024 0.000 1.017 364 N CA 0.860 53.907 53.050 -0.006 0.000 0.861 364 N CB -0.176 38.355 38.487 0.072 0.000 0.986 364 N HN 0.399 nan 8.380 nan 0.000 0.428 365 R N 0.569 121.057 120.500 -0.020 0.000 2.105 365 R HA -0.101 4.239 4.340 0.000 0.000 0.239 365 R C 2.094 178.355 176.300 -0.065 0.000 1.135 365 R CA 0.826 56.934 56.100 0.013 0.000 0.967 365 R CB -0.301 30.060 30.300 0.102 0.000 0.861 365 R HN 0.121 nan 8.270 nan 0.000 0.442 366 L N 0.893 121.992 121.223 -0.208 0.000 2.044 366 L HA -0.076 4.265 4.340 0.000 0.000 0.205 366 L C 1.878 178.576 176.870 -0.287 0.000 1.075 366 L CA 1.598 56.141 54.840 -0.496 0.000 0.747 366 L CB -0.401 41.201 42.059 -0.762 0.000 0.903 366 L HN 0.107 nan 8.230 nan 0.000 0.435 367 L N -0.303 120.799 121.223 -0.202 0.000 2.191 367 L HA -0.157 4.183 4.340 0.000 0.000 0.212 367 L C 2.593 179.412 176.870 -0.085 0.000 1.103 367 L CA 1.009 55.750 54.840 -0.166 0.000 0.769 367 L CB -0.888 41.082 42.059 -0.148 0.000 0.908 367 L HN 0.381 nan 8.230 nan 0.000 0.438 368 A N -0.005 122.777 122.820 -0.064 0.000 2.070 368 A HA -0.042 4.278 4.320 0.000 0.000 0.220 368 A C 1.277 178.839 177.584 -0.035 0.000 1.159 368 A CA 0.566 52.587 52.037 -0.027 0.000 0.656 368 A CB -0.606 18.387 19.000 -0.012 0.000 0.800 368 A HN 0.298 nan 8.150 nan 0.000 0.453 369 I N 0.752 121.279 120.570 -0.071 0.000 2.517 369 I HA -0.007 4.164 4.170 0.000 0.000 0.285 369 I C 1.130 177.217 176.117 -0.049 0.000 1.106 369 I CA -0.142 61.120 61.300 -0.063 0.000 1.402 369 I CB 0.810 38.750 38.000 -0.101 0.000 1.399 369 I HN 0.420 nan 8.210 nan 0.000 0.535 370 E N 4.245 124.429 120.200 -0.026 0.000 2.017 370 E HA -0.190 4.160 4.350 0.000 0.000 0.193 370 E C 0.321 176.913 176.600 -0.014 0.000 0.997 370 E CA 1.157 57.550 56.400 -0.012 0.000 0.804 370 E CB 0.036 29.734 29.700 -0.003 0.000 0.757 370 E HN 0.687 nan 8.360 nan 0.000 0.448 371 D N 1.330 121.719 120.400 -0.018 0.000 2.522 371 D HA 0.175 4.815 4.640 0.000 0.000 0.218 371 D C 0.254 176.536 176.300 -0.029 0.000 1.149 371 D CA 0.037 54.028 54.000 -0.016 0.000 0.981 371 D CB -0.241 40.553 40.800 -0.010 0.000 1.041 371 D HN 0.222 nan 8.370 nan 0.000 0.518 372 I N -2.960 117.591 120.570 -0.031 0.000 3.149 372 I HA 0.416 4.587 4.170 0.000 0.000 0.310 372 I C -1.669 174.433 176.117 -0.025 0.000 1.343 372 I CA -1.183 60.090 61.300 -0.046 0.000 0.955 372 I CB 2.399 40.345 38.000 -0.090 0.000 1.309 372 I HN -0.206 nan 8.210 nan 0.000 0.478 373 D N 3.125 123.509 120.400 -0.027 0.000 2.443 373 D HA 0.439 5.079 4.640 0.000 0.000 0.221 373 D C -1.905 174.391 176.300 -0.007 0.000 1.097 373 D CA -2.146 51.852 54.000 -0.003 0.000 0.865 373 D CB 1.704 42.497 40.800 -0.012 0.000 1.034 373 D HN 0.332 nan 8.370 nan 0.000 0.511 374 P HA -0.041 nan 4.420 nan 0.000 0.226 374 P C 1.290 178.636 177.300 0.076 0.000 1.153 374 P CA 0.522 63.608 63.100 -0.023 0.000 0.777 374 P CB 0.315 32.032 31.700 0.027 0.000 0.794 375 T N 0.874 115.506 114.554 0.131 0.000 2.564 375 T HA -0.240 4.110 4.350 0.000 0.000 0.264 375 T C 1.580 176.316 174.700 0.060 0.000 1.100 375 T CA 1.730 63.899 62.100 0.114 0.000 1.171 375 T CB -1.069 67.781 68.868 -0.031 0.000 0.863 375 T HN 0.067 nan 8.240 nan 0.000 0.430 376 L N 0.990 122.214 121.223 0.001 0.000 2.201 376 L HA 0.037 4.377 4.340 0.000 0.000 0.212 376 L C 2.372 179.258 176.870 0.027 0.000 1.105 376 L CA 1.134 55.982 54.840 0.013 0.000 0.775 376 L CB -0.567 41.533 42.059 0.069 0.000 0.913 376 L HN 0.127 nan 8.230 nan 0.000 0.440 377 V N -1.208 118.753 119.914 0.078 0.000 2.358 377 V HA -0.318 3.802 4.120 0.000 0.000 0.246 377 V C 2.192 178.201 176.094 -0.142 0.000 1.047 377 V CA 1.942 64.260 62.300 0.030 0.000 1.035 377 V CB -0.905 30.880 31.823 -0.064 0.000 0.658 377 V HN 0.422 nan 8.190 nan 0.000 0.452 378 Y N -0.283 120.012 120.300 -0.007 0.000 2.242 378 Y HA -0.148 4.402 4.550 0.000 0.000 0.291 378 Y C 2.376 178.215 175.900 -0.102 0.000 1.137 378 Y CA 1.471 59.558 58.100 -0.023 0.000 1.181 378 Y CB -0.283 38.170 38.460 -0.011 0.000 0.989 378 Y HN 0.159 nan 8.280 nan 0.000 0.527 379 I N -0.296 120.293 120.570 0.031 0.000 2.163 379 I HA -0.342 3.828 4.170 0.000 0.000 0.243 379 I C 2.257 178.281 176.117 -0.155 0.000 1.085 379 I CA 1.202 62.460 61.300 -0.070 0.000 1.347 379 I CB -0.412 37.541 38.000 -0.079 0.000 1.044 379 I HN 0.305 nan 8.210 nan 0.000 0.408 380 Q N -0.004 119.632 119.800 -0.273 0.000 2.119 380 Q HA -0.103 4.237 4.340 0.000 0.000 0.201 380 Q C 1.103 176.871 176.000 -0.387 0.000 0.972 380 Q CA 1.024 56.601 55.803 -0.375 0.000 0.847 380 Q CB -0.477 27.837 28.738 -0.706 0.000 0.903 380 Q HN 0.544 nan 8.270 nan 0.000 0.433 384 F N 3.422 123.288 119.950 -0.141 0.000 2.075 384 F HA -0.048 4.479 4.527 0.000 0.000 0.297 384 F C 2.074 177.784 175.800 -0.149 0.000 1.113 384 F CA 2.384 60.315 58.000 -0.116 0.000 1.218 384 F CB -0.540 38.435 39.000 -0.042 0.000 0.984 384 F HN 0.089 nan 8.300 nan 0.000 0.472 385 A N 0.848 123.378 122.820 -0.483 0.000 1.986 385 A HA -0.235 4.085 4.320 0.000 0.000 0.220 385 A C 2.484 179.811 177.584 -0.427 0.000 1.171 385 A CA 1.886 53.588 52.037 -0.559 0.000 0.640 385 A CB -0.912 17.887 19.000 -0.336 0.000 0.811 385 A HN 0.532 nan 8.150 nan 0.000 0.451 386 R N -0.622 119.698 120.500 -0.300 0.000 2.055 386 R HA -0.064 4.276 4.340 0.000 0.000 0.228 386 R C 2.499 178.670 176.300 -0.215 0.000 1.143 386 R CA 1.347 57.318 56.100 -0.214 0.000 0.945 386 R CB -0.282 29.927 30.300 -0.151 0.000 0.841 386 R HN 0.553 nan 8.270 nan 0.000 0.429 387 R N -0.065 120.311 120.500 -0.207 0.000 2.096 387 R HA -0.137 4.203 4.340 0.000 0.000 0.240 387 R C 2.268 178.443 176.300 -0.208 0.000 1.139 387 R CA 1.806 57.811 56.100 -0.160 0.000 0.952 387 R CB -0.349 29.890 30.300 -0.102 0.000 0.854 387 R HN 0.259 nan 8.270 nan 0.000 0.436 388 A N 0.990 123.560 122.820 -0.418 0.000 1.878 388 A HA -0.086 4.234 4.320 0.000 0.000 0.213 388 A C 1.680 179.058 177.584 -0.343 0.000 1.192 388 A CA 0.986 52.716 52.037 -0.512 0.000 0.619 388 A CB 0.017 18.285 19.000 -1.219 0.000 0.837 388 A HN 0.300 nan 8.150 nan 0.000 0.446 389 E N -1.481 118.489 120.200 -0.383 0.000 2.447 389 E HA 0.401 4.751 4.350 0.000 0.000 0.204 389 E C 0.663 177.179 176.600 -0.139 0.000 0.977 389 E CA 0.272 56.554 56.400 -0.197 0.000 0.950 389 E CB 0.545 30.140 29.700 -0.174 0.000 0.975 389 E HN 0.667 nan 8.360 nan 0.000 0.496 390 G N 1.581 110.282 108.800 -0.164 0.000 2.515 390 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 390 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 390 G C 0.205 175.038 174.900 -0.112 0.000 1.274 390 G CA -0.607 44.425 45.100 -0.114 0.000 0.874 390 G HN 0.002 nan 8.290 nan 0.000 0.631 391 I N 0.627 121.145 120.570 -0.087 0.000 2.185 391 I HA -0.160 4.010 4.170 0.000 0.000 0.246 391 I C 2.688 178.761 176.117 -0.074 0.000 1.088 391 I CA 2.287 63.539 61.300 -0.080 0.000 1.347 391 I CB -0.602 37.363 38.000 -0.059 0.000 1.041 391 I HN 0.728 nan 8.210 nan 0.000 0.415 392 K N -0.512 119.850 120.400 -0.063 0.000 2.209 392 K HA -0.151 4.169 4.320 0.000 0.000 0.204 392 K C 2.253 178.811 176.600 -0.071 0.000 1.048 392 K CA 1.422 57.675 56.287 -0.056 0.000 0.940 392 K CB -0.122 32.351 32.500 -0.045 0.000 0.729 392 K HN 0.180 nan 8.250 nan 0.000 0.451 393 S N 0.018 115.663 115.700 -0.091 0.000 2.395 393 S HA -0.035 4.435 4.470 0.000 0.000 0.225 393 S C 2.022 176.537 174.600 -0.142 0.000 1.027 393 S CA 1.067 59.200 58.200 -0.112 0.000 0.965 393 S CB -0.228 62.894 63.200 -0.130 0.000 0.812 393 S HN 0.480 nan 8.310 nan 0.000 0.482 394 G N 2.290 111.004 108.800 -0.143 0.000 2.446 394 G HA2 -0.123 3.837 3.960 0.000 0.000 0.217 394 G HA3 -0.123 3.837 3.960 0.000 0.000 0.217 394 G C 0.855 175.698 174.900 -0.096 0.000 1.168 394 G CA 0.214 45.225 45.100 -0.148 0.000 0.771 394 G HN 0.468 nan 8.290 nan 0.000 0.551 398 F N 3.201 122.992 119.950 -0.264 0.000 2.234 398 F HA -0.150 4.377 4.527 0.000 0.000 0.299 398 F C 2.428 178.029 175.800 -0.333 0.000 1.087 398 F CA 2.086 59.900 58.000 -0.310 0.000 1.340 398 F CB 0.357 39.189 39.000 -0.281 0.000 1.031 398 F HN -0.039 nan 8.300 nan 0.000 0.500 399 K N 0.858 121.015 120.400 -0.405 0.000 2.002 399 K HA -0.207 4.113 4.320 0.000 0.000 0.209 399 K C 2.096 178.453 176.600 -0.405 0.000 1.048 399 K CA 1.606 57.610 56.287 -0.472 0.000 0.930 399 K CB -0.109 32.225 32.500 -0.277 0.000 0.714 399 K HN 0.184 nan 8.250 nan 0.000 0.438 400 K N 0.047 120.272 120.400 -0.291 0.000 2.063 400 K HA -0.169 4.151 4.320 0.000 0.000 0.208 400 K C 2.124 178.417 176.600 -0.511 0.000 1.048 400 K CA 1.355 57.497 56.287 -0.242 0.000 0.928 400 K CB -0.208 32.261 32.500 -0.052 0.000 0.713 400 K HN 0.234 nan 8.250 nan 0.000 0.442 401 A N 1.529 123.861 122.820 -0.814 0.000 1.917 401 A HA -0.223 4.097 4.320 0.000 0.000 0.219 401 A C 2.071 179.239 177.584 -0.693 0.000 1.182 401 A CA 1.596 52.856 52.037 -1.295 0.000 0.633 401 A CB -0.423 18.111 19.000 -0.776 0.000 0.819 401 A HN 0.244 nan 8.150 nan 0.000 0.448 402 R N -1.166 118.981 120.500 -0.589 0.000 2.073 402 R HA -0.081 4.259 4.340 0.000 0.000 0.229 402 R C 2.165 178.314 176.300 -0.252 0.000 1.120 402 R CA 1.313 57.163 56.100 -0.416 0.000 0.967 402 R CB -0.280 29.684 30.300 -0.561 0.000 0.862 402 R HN 0.495 nan 8.270 nan 0.000 0.436 403 E N 1.071 121.112 120.200 -0.265 0.000 2.171 403 E HA -0.146 4.204 4.350 0.000 0.000 0.197 403 E C 0.092 176.633 176.600 -0.098 0.000 0.997 403 E CA 0.886 57.192 56.400 -0.157 0.000 0.810 403 E CB -0.164 29.452 29.700 -0.141 0.000 0.738 403 E HN 0.110 nan 8.360 nan 0.000 0.467 404 D N -0.816 119.513 120.400 -0.119 0.000 2.338 404 D HA 0.081 4.721 4.640 0.000 0.000 0.255 404 D C 0.496 176.804 176.300 0.012 0.000 1.237 404 D CA 0.290 54.282 54.000 -0.013 0.000 0.883 404 D CB 1.134 41.974 40.800 0.066 0.000 1.087 404 D HN 0.129 nan 8.370 nan 0.000 0.485 405 A N 4.868 127.705 122.820 0.029 0.000 2.178 405 A HA -0.154 4.166 4.320 0.000 0.000 0.218 405 A C 1.952 179.578 177.584 0.070 0.000 1.157 405 A CA 0.931 52.993 52.037 0.040 0.000 0.689 405 A CB -0.063 18.955 19.000 0.029 0.000 0.787 405 A HN 0.614 nan 8.150 nan 0.000 0.465 406 R N -0.516 120.037 120.500 0.088 0.000 2.210 406 R HA 0.042 4.382 4.340 0.000 0.000 0.203 406 R C 0.164 176.540 176.300 0.125 0.000 1.010 406 R CA 0.585 56.745 56.100 0.101 0.000 1.008 406 R CB -0.303 30.056 30.300 0.098 0.000 0.923 406 R HN 0.397 nan 8.270 nan 0.000 0.469 407 T N 1.710 116.347 114.554 0.139 0.000 2.937 407 T HA 0.075 4.425 4.350 0.000 0.000 0.316 407 T C 0.487 175.284 174.700 0.161 0.000 1.079 407 T CA 0.282 62.468 62.100 0.143 0.000 1.131 407 T CB 0.941 69.841 68.868 0.054 0.000 1.000 407 T HN 0.143 nan 8.240 nan 0.000 0.549 408 R N 0.231 120.813 120.500 0.136 0.000 2.875 408 R HA 0.303 4.643 4.340 0.000 0.000 0.251 408 R C 1.971 178.217 176.300 -0.090 0.000 1.123 408 R CA -0.967 55.189 56.100 0.093 0.000 1.064 408 R CB 0.523 30.905 30.300 0.137 0.000 1.205 408 R HN 0.907 nan 8.270 nan 0.000 0.503 409 H N 0.663 119.361 119.070 -0.619 0.000 2.426 409 H HA -0.172 4.384 4.556 0.000 0.000 0.298 409 H C 0.963 176.152 175.328 -0.232 0.000 1.107 409 H CA 2.070 57.586 56.048 -0.887 0.000 1.298 409 H CB -0.255 28.602 29.762 -1.509 0.000 1.377 409 H HN 0.648 nan 8.280 nan 0.000 0.519 410 H N 0.764 119.422 119.070 -0.686 0.000 2.431 410 H HA -0.095 4.461 4.556 0.000 0.000 0.297 410 H C 2.548 177.803 175.328 -0.121 0.000 1.115 410 H CA 1.480 57.346 56.048 -0.303 0.000 1.277 410 H CB -0.468 29.118 29.762 -0.293 0.000 1.372 410 H HN 0.223 nan 8.280 nan 0.000 0.516 411 V N 0.056 119.982 119.914 0.020 0.000 2.427 411 V HA -0.268 3.852 4.120 0.000 0.000 0.248 411 V C 1.685 177.627 176.094 -0.254 0.000 1.051 411 V CA 1.607 63.856 62.300 -0.085 0.000 1.048 411 V CB -0.651 31.135 31.823 -0.061 0.000 0.666 411 V HN 0.415 nan 8.190 nan 0.000 0.456 412 Y N -0.133 120.098 120.300 -0.115 0.000 2.200 412 Y HA -0.168 4.382 4.550 0.000 0.000 0.290 412 Y C 2.480 178.137 175.900 -0.405 0.000 1.137 412 Y CA 1.636 59.602 58.100 -0.222 0.000 1.163 412 Y CB -0.778 37.638 38.460 -0.073 0.000 0.988 412 Y HN 0.028 nan 8.280 nan 0.000 0.518 413 V N -0.637 119.267 119.914 -0.018 0.000 2.287 413 V HA -0.351 3.769 4.120 0.000 0.000 0.248 413 V C 2.189 178.132 176.094 -0.252 0.000 1.053 413 V CA 2.466 64.686 62.300 -0.133 0.000 1.027 413 V CB -1.235 30.677 31.823 0.150 0.000 0.646 413 V HN 0.446 nan 8.190 nan 0.000 0.447 414 T N 0.260 114.695 114.554 -0.199 0.000 2.746 414 T HA -0.157 4.193 4.350 0.000 0.000 0.267 414 T C 2.044 176.531 174.700 -0.355 0.000 1.039 414 T CA 1.680 63.651 62.100 -0.215 0.000 1.142 414 T CB -0.427 68.335 68.868 -0.177 0.000 0.866 414 T HN 0.592 nan 8.240 nan 0.000 0.444 415 A N 1.562 124.010 122.820 -0.621 0.000 1.855 415 A HA 0.226 4.546 4.320 0.000 0.000 0.215 415 A C 2.698 179.939 177.584 -0.572 0.000 1.191 415 A CA 1.786 53.340 52.037 -0.806 0.000 0.613 415 A CB -1.319 16.568 19.000 -1.855 0.000 0.829 415 A HN 0.484 nan 8.150 nan 0.000 0.442 416 A N -0.057 122.362 122.820 -0.667 0.000 1.884 416 A HA -0.025 4.295 4.320 0.000 0.000 0.219 416 A C 1.452 178.781 177.584 -0.426 0.000 1.197 416 A CA 1.290 52.915 52.037 -0.686 0.000 0.637 416 A CB -0.862 17.226 19.000 -1.519 0.000 0.827 416 A HN 0.484 nan 8.150 nan 0.000 0.450 420 Y N 1.148 121.365 120.300 -0.138 0.000 2.130 420 Y HA -0.069 4.481 4.550 0.000 0.000 0.287 420 Y C 2.114 177.911 175.900 -0.171 0.000 1.124 420 Y CA 1.919 59.917 58.100 -0.170 0.000 1.118 420 Y CB -0.528 37.751 38.460 -0.302 0.000 0.994 420 Y HN 0.016 nan 8.280 nan 0.000 0.497 421 Y N -1.150 119.078 120.300 -0.120 0.000 2.293 421 Y HA -0.200 4.350 4.550 0.000 0.000 0.291 421 Y C 2.565 178.368 175.900 -0.161 0.000 1.137 421 Y CA 1.312 59.288 58.100 -0.208 0.000 1.202 421 Y CB -0.367 38.054 38.460 -0.065 0.000 0.990 421 Y HN 0.219 nan 8.280 nan 0.000 0.537 422 C N -2.303 117.012 119.300 0.025 0.000 2.519 422 C HA 0.027 4.487 4.460 0.000 0.000 0.297 422 C C 2.584 177.551 174.990 -0.040 0.000 1.414 422 C CA 0.646 59.657 59.018 -0.011 0.000 1.893 422 C CB -0.697 27.034 27.740 -0.014 0.000 2.134 422 C HN 0.306 nan 8.230 nan 0.000 0.580 423 S N 0.999 116.677 115.700 -0.038 0.000 2.515 423 S HA -0.063 4.407 4.470 0.000 0.000 0.231 423 S C 0.646 175.225 174.600 -0.035 0.000 0.987 423 S CA 0.736 58.917 58.200 -0.031 0.000 0.936 423 S CB -0.231 62.957 63.200 -0.019 0.000 0.766 423 S HN 0.511 nan 8.310 nan 0.000 0.528 424 K N 1.511 121.863 120.400 -0.080 0.000 3.016 424 K HA -0.180 4.140 4.320 0.000 0.000 0.262 424 K C -0.660 175.944 176.600 0.006 0.000 1.043 424 K CA 0.666 56.891 56.287 -0.104 0.000 0.761 424 K CB -1.955 30.496 32.500 -0.082 0.000 1.230 424 K HN 0.477 nan 8.250 nan 0.000 0.485 425 D N 0.750 121.184 120.400 0.056 0.000 2.472 425 D HA 0.196 4.836 4.640 0.000 0.000 0.234 425 D C 0.771 177.180 176.300 0.182 0.000 1.088 425 D CA -0.389 53.669 54.000 0.098 0.000 0.882 425 D CB 0.600 41.435 40.800 0.058 0.000 1.037 425 D HN 0.038 nan 8.370 nan 0.000 0.520 426 K N 1.020 121.560 120.400 0.232 0.000 2.147 426 K HA -0.117 4.203 4.320 0.000 0.000 0.205 426 K C 1.865 178.611 176.600 0.242 0.000 1.049 426 K CA 0.674 57.133 56.287 0.288 0.000 0.936 426 K CB 0.107 32.750 32.500 0.239 0.000 0.722 426 K HN 0.197 nan 8.250 nan 0.000 0.446 427 S N 0.675 116.478 115.700 0.172 0.000 2.370 427 S HA -0.132 4.338 4.470 0.000 0.000 0.226 427 S C 1.974 176.702 174.600 0.214 0.000 1.033 427 S CA 1.313 59.617 58.200 0.174 0.000 1.011 427 S CB -0.140 63.126 63.200 0.109 0.000 0.852 427 S HN 0.095 nan 8.310 nan 0.000 0.457 428 V N 1.997 121.999 119.914 0.146 0.000 2.379 428 V HA 0.001 4.121 4.120 0.000 0.000 0.245 428 V C 2.874 179.016 176.094 0.080 0.000 1.044 428 V CA 1.428 63.789 62.300 0.101 0.000 1.036 428 V CB -1.416 30.438 31.823 0.052 0.000 0.664 428 V HN 0.592 nan 8.190 nan 0.000 0.453 429 A N 0.064 122.934 122.820 0.083 0.000 1.917 429 A HA -0.289 4.031 4.320 0.000 0.000 0.219 429 A C 2.120 179.784 177.584 0.133 0.000 1.182 429 A CA 2.291 54.320 52.037 -0.014 0.000 0.633 429 A CB -0.775 18.180 19.000 -0.074 0.000 0.819 429 A HN 0.524 nan 8.150 nan 0.000 0.448 430 F N 0.783 120.822 119.950 0.148 0.000 2.075 430 F HA -0.159 4.368 4.527 0.000 0.000 0.297 430 F C 2.192 178.069 175.800 0.129 0.000 1.113 430 F CA 2.171 60.294 58.000 0.204 0.000 1.218 430 F CB -0.300 38.809 39.000 0.182 0.000 0.984 430 F HN 0.144 nan 8.300 nan 0.000 0.472 431 K N 0.398 120.810 120.400 0.019 0.000 2.009 431 K HA -0.195 4.125 4.320 0.000 0.000 0.210 431 K C 2.151 178.690 176.600 -0.102 0.000 1.049 431 K CA 2.253 58.491 56.287 -0.083 0.000 0.929 431 K CB -0.573 31.960 32.500 0.056 0.000 0.714 431 K HN 0.348 nan 8.250 nan 0.000 0.440 432 I N 0.238 120.781 120.570 -0.045 0.000 2.163 432 I HA -0.292 3.878 4.170 0.000 0.000 0.243 432 I C 2.235 178.312 176.117 -0.067 0.000 1.085 432 I CA 1.549 62.851 61.300 0.002 0.000 1.347 432 I CB -0.365 37.563 38.000 -0.120 0.000 1.044 432 I HN 0.082 nan 8.210 nan 0.000 0.408 433 F N 0.902 120.683 119.950 -0.282 0.000 2.171 433 F HA -0.209 4.318 4.527 0.000 0.000 0.300 433 F C 2.715 178.181 175.800 -0.557 0.000 1.090 433 F CA 1.075 58.739 58.000 -0.560 0.000 1.293 433 F CB -0.059 38.220 39.000 -1.201 0.000 1.013 433 F HN 0.052 nan 8.300 nan 0.000 0.486 434 E N 0.027 120.016 120.200 -0.351 0.000 2.046 434 E HA -0.190 4.160 4.350 0.000 0.000 0.190 434 E C 2.189 178.698 176.600 -0.151 0.000 0.982 434 E CA 0.721 56.945 56.400 -0.293 0.000 0.800 434 E CB -0.750 28.635 29.700 -0.524 0.000 0.756 434 E HN 0.280 nan 8.360 nan 0.000 0.449 435 L N 0.978 122.128 121.223 -0.123 0.000 1.990 435 L HA -0.140 4.200 4.340 0.000 0.000 0.213 435 L C 2.251 178.983 176.870 -0.230 0.000 1.072 435 L CA 2.512 57.301 54.840 -0.085 0.000 0.755 435 L CB -1.135 40.958 42.059 0.057 0.000 0.889 435 L HN 0.169 nan 8.230 nan 0.000 0.432 436 G N -0.850 107.755 108.800 -0.325 0.000 2.440 436 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 436 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 436 G C 1.589 176.286 174.900 -0.338 0.000 1.154 436 G CA 0.874 45.515 45.100 -0.765 0.000 0.767 436 G HN 0.412 nan 8.290 nan 0.000 0.552 437 L N 0.782 122.055 121.223 0.082 0.000 2.189 437 L HA -0.053 4.287 4.340 0.000 0.000 0.214 437 L C 2.666 179.533 176.870 -0.006 0.000 1.097 437 L CA 1.811 56.788 54.840 0.229 0.000 0.764 437 L CB -0.346 41.846 42.059 0.223 0.000 0.900 437 L HN 0.217 nan 8.230 nan 0.000 0.436 438 K N -0.718 119.605 120.400 -0.127 0.000 2.057 438 K HA -0.146 4.174 4.320 0.000 0.000 0.206 438 K C 2.000 178.441 176.600 -0.266 0.000 1.050 438 K CA 1.464 57.656 56.287 -0.158 0.000 0.935 438 K CB -0.173 32.235 32.500 -0.153 0.000 0.715 438 K HN 0.342 nan 8.250 nan 0.000 0.439 439 K N -0.107 120.001 120.400 -0.486 0.000 2.296 439 K HA -0.044 4.276 4.320 0.000 0.000 0.200 439 K C 0.460 176.465 176.600 -0.991 0.000 1.048 439 K CA 0.925 56.714 56.287 -0.830 0.000 0.966 439 K CB 0.286 32.015 32.500 -1.285 0.000 0.754 439 K HN 0.225 nan 8.250 nan 0.000 0.466 440 Y N -1.060 119.099 120.300 -0.235 0.000 2.698 440 Y HA 0.236 4.786 4.550 0.000 0.000 0.261 440 Y C 1.491 177.389 175.900 -0.004 0.000 1.104 440 Y CA -0.725 57.276 58.100 -0.165 0.000 1.145 440 Y CB 0.635 38.877 38.460 -0.364 0.000 1.191 440 Y HN -0.017 nan 8.280 nan 0.000 0.564 441 G N 0.537 109.383 108.800 0.078 0.000 2.535 441 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 441 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 441 G C 1.230 176.168 174.900 0.063 0.000 1.122 441 G CA 1.348 46.498 45.100 0.083 0.000 0.769 441 G HN 0.541 nan 8.290 nan 0.000 0.549 442 D N -0.240 120.197 120.400 0.062 0.000 2.360 442 D HA 0.006 4.646 4.640 0.000 0.000 0.210 442 D C 0.649 176.987 176.300 0.063 0.000 1.047 442 D CA -0.243 53.790 54.000 0.056 0.000 0.854 442 D CB 0.132 40.959 40.800 0.046 0.000 0.936 442 D HN 0.129 nan 8.370 nan 0.000 0.514 443 I N 3.547 124.159 120.570 0.070 0.000 2.281 443 I HA 0.118 4.288 4.170 0.000 0.000 0.293 443 I C -1.341 174.766 176.117 -0.017 0.000 1.085 443 I CA -2.261 59.042 61.300 0.005 0.000 1.257 443 I CB 0.805 38.729 38.000 -0.127 0.000 1.430 443 I HN -0.216 nan 8.210 nan 0.000 0.489 444 P HA -0.190 nan 4.420 nan 0.000 0.217 444 P C 0.933 178.220 177.300 -0.022 0.000 1.148 444 P CA 1.499 64.603 63.100 0.007 0.000 0.828 444 P CB 0.572 32.300 31.700 0.046 0.000 0.783 445 E N -0.796 119.379 120.200 -0.041 0.000 2.051 445 E HA -0.195 4.155 4.350 0.000 0.000 0.192 445 E C 2.160 178.719 176.600 -0.068 0.000 0.991 445 E CA 1.089 57.476 56.400 -0.022 0.000 0.799 445 E CB -1.365 28.358 29.700 0.039 0.000 0.748 445 E HN 0.320 nan 8.360 nan 0.000 0.449 446 Y N 0.744 120.811 120.300 -0.387 0.000 2.163 446 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 446 Y C 2.089 177.967 175.900 -0.037 0.000 1.136 446 Y CA 1.040 58.971 58.100 -0.281 0.000 1.147 446 Y CB -0.463 37.701 38.460 -0.493 0.000 0.987 446 Y HN -0.127 nan 8.280 nan 0.000 0.509 447 V N 0.524 120.312 119.914 -0.211 0.000 2.287 447 V HA -0.339 3.781 4.120 0.000 0.000 0.248 447 V C 2.566 178.509 176.094 -0.252 0.000 1.053 447 V CA 2.116 64.277 62.300 -0.233 0.000 1.027 447 V CB -0.860 30.897 31.823 -0.110 0.000 0.646 447 V HN 0.447 nan 8.190 nan 0.000 0.447 448 L N -0.202 120.926 121.223 -0.158 0.000 2.079 448 L HA -0.194 4.146 4.340 0.000 0.000 0.210 448 L C 2.683 179.484 176.870 -0.115 0.000 1.081 448 L CA 1.474 56.241 54.840 -0.121 0.000 0.752 448 L CB -0.700 41.341 42.059 -0.029 0.000 0.896 448 L HN 0.390 nan 8.230 nan 0.000 0.433 449 A N -0.750 122.014 122.820 -0.093 0.000 1.877 449 A HA -0.287 4.033 4.320 0.000 0.000 0.216 449 A C 2.225 179.755 177.584 -0.089 0.000 1.186 449 A CA 1.600 53.635 52.037 -0.004 0.000 0.620 449 A CB -0.912 18.142 19.000 0.091 0.000 0.822 449 A HN 0.427 nan 8.150 nan 0.000 0.443 450 Y N 0.641 120.624 120.300 -0.528 0.000 2.070 450 Y HA -0.195 4.355 4.550 0.000 0.000 0.280 450 Y C 2.171 177.667 175.900 -0.673 0.000 1.148 450 Y CA 1.276 58.804 58.100 -0.953 0.000 1.125 450 Y CB -0.939 37.004 38.460 -0.862 0.000 0.975 450 Y HN 0.290 nan 8.280 nan 0.000 0.492 451 I N 0.240 120.485 120.570 -0.542 0.000 2.145 451 I HA -0.393 3.777 4.170 0.000 0.000 0.244 451 I C 2.533 178.360 176.117 -0.485 0.000 1.075 451 I CA 2.068 62.936 61.300 -0.720 0.000 1.332 451 I CB -0.570 36.968 38.000 -0.769 0.000 1.033 451 I HN 0.285 nan 8.210 nan 0.000 0.410 452 D N 0.037 120.291 120.400 -0.243 0.000 2.123 452 D HA -0.267 4.373 4.640 0.000 0.000 0.196 452 D C 2.104 178.451 176.300 0.077 0.000 0.992 452 D CA 1.540 55.520 54.000 -0.034 0.000 0.833 452 D CB -0.050 40.810 40.800 0.100 0.000 0.954 452 D HN 0.398 nan 8.370 nan 0.000 0.455 453 Y N 1.232 121.461 120.300 -0.118 0.000 2.089 453 Y HA -0.195 4.355 4.550 0.000 0.000 0.282 453 Y C 2.242 178.024 175.900 -0.197 0.000 1.139 453 Y CA 1.310 59.332 58.100 -0.130 0.000 1.123 453 Y CB -0.909 37.405 38.460 -0.243 0.000 0.980 453 Y HN -0.029 nan 8.280 nan 0.000 0.493 454 L N -0.051 120.752 121.223 -0.700 0.000 1.989 454 L HA -0.208 4.132 4.340 0.000 0.000 0.211 454 L C 2.918 179.456 176.870 -0.554 0.000 1.071 454 L CA 2.276 56.672 54.840 -0.740 0.000 0.749 454 L CB -1.359 40.337 42.059 -0.606 0.000 0.890 454 L HN 0.442 nan 8.230 nan 0.000 0.431 455 S N -1.175 114.227 115.700 -0.498 0.000 2.372 455 S HA -0.342 4.128 4.470 0.000 0.000 0.227 455 S C 1.968 176.385 174.600 -0.306 0.000 1.044 455 S CA 2.008 59.950 58.200 -0.429 0.000 1.050 455 S CB -0.548 62.389 63.200 -0.438 0.000 0.901 455 S HN 0.721 nan 8.310 nan 0.000 0.447 456 H N 0.447 119.388 119.070 -0.215 0.000 2.561 456 H HA 0.181 4.737 4.556 0.000 0.000 0.278 456 H C 1.648 176.887 175.328 -0.149 0.000 1.014 456 H CA 0.908 56.885 56.048 -0.119 0.000 1.211 456 H CB -0.157 29.571 29.762 -0.056 0.000 1.365 456 H HN 0.327 nan 8.280 nan 0.000 0.594 457 L N -0.158 120.953 121.223 -0.188 0.000 2.551 457 L HA -0.082 4.258 4.340 0.000 0.000 0.228 457 L C 0.632 177.456 176.870 -0.077 0.000 1.153 457 L CA 0.401 55.136 54.840 -0.176 0.000 0.851 457 L CB -0.280 41.589 42.059 -0.317 0.000 0.959 457 L HN 0.502 nan 8.230 nan 0.000 0.451 458 N N 1.276 119.944 118.700 -0.054 0.000 2.740 458 N HA -0.199 4.541 4.740 0.000 0.000 0.248 458 N C -0.430 175.085 175.510 0.007 0.000 1.062 458 N CA 0.202 53.255 53.050 0.004 0.000 0.704 458 N CB -0.407 38.097 38.487 0.028 0.000 0.968 458 N HN 0.461 nan 8.380 nan 0.000 0.547 459 E N -0.033 120.157 120.200 -0.017 0.000 2.346 459 E HA 0.098 4.448 4.350 0.000 0.000 0.239 459 E C -0.007 176.612 176.600 0.031 0.000 0.943 459 E CA -0.772 55.623 56.400 -0.009 0.000 0.751 459 E CB 0.827 30.495 29.700 -0.053 0.000 1.241 459 E HN 0.213 nan 8.360 nan 0.000 0.423 460 D N 1.571 122.039 120.400 0.115 0.000 2.355 460 D HA -0.307 4.333 4.640 0.000 0.000 0.192 460 D C 1.509 177.930 176.300 0.202 0.000 1.014 460 D CA 1.673 55.823 54.000 0.249 0.000 0.862 460 D CB -0.151 40.747 40.800 0.163 0.000 0.986 460 D HN 0.344 nan 8.370 nan 0.000 0.456 461 N N 0.149 118.910 118.700 0.102 0.000 2.149 461 N HA -0.143 4.597 4.740 0.000 0.000 0.188 461 N C 1.280 176.794 175.510 0.006 0.000 1.019 461 N CA 1.270 54.360 53.050 0.067 0.000 0.857 461 N CB -0.091 38.416 38.487 0.034 0.000 0.997 461 N HN 0.122 nan 8.380 nan 0.000 0.426 462 N N -0.617 118.056 118.700 -0.045 0.000 2.084 462 N HA -0.092 4.648 4.740 0.000 0.000 0.190 462 N C 1.519 176.915 175.510 -0.191 0.000 1.030 462 N CA 1.666 54.646 53.050 -0.116 0.000 0.849 462 N CB -0.955 37.446 38.487 -0.143 0.000 1.012 462 N HN 0.286 nan 8.380 nan 0.000 0.423 463 T N 1.809 116.224 114.554 -0.232 0.000 2.684 463 T HA -0.105 4.245 4.350 0.000 0.000 0.267 463 T C 2.012 176.508 174.700 -0.341 0.000 1.036 463 T CA 1.038 62.877 62.100 -0.436 0.000 1.148 463 T CB -0.096 68.409 68.868 -0.605 0.000 0.863 463 T HN 0.270 nan 8.240 nan 0.000 0.436 464 R N 0.272 120.723 120.500 -0.081 0.000 2.096 464 R HA -0.084 4.256 4.340 0.000 0.000 0.240 464 R C 2.530 178.804 176.300 -0.043 0.000 1.139 464 R CA 1.239 57.392 56.100 0.089 0.000 0.952 464 R CB -0.882 29.573 30.300 0.259 0.000 0.854 464 R HN 0.264 nan 8.270 nan 0.000 0.436 465 V N 1.464 121.335 119.914 -0.072 0.000 2.332 465 V HA -0.249 3.871 4.120 0.000 0.000 0.248 465 V C 2.263 178.250 176.094 -0.180 0.000 1.055 465 V CA 1.540 63.787 62.300 -0.088 0.000 1.038 465 V CB -0.503 31.278 31.823 -0.069 0.000 0.651 465 V HN 0.247 nan 8.190 nan 0.000 0.450 466 L N -0.330 120.711 121.223 -0.302 0.000 2.012 466 L HA -0.142 4.198 4.340 0.000 0.000 0.210 466 L C 2.196 178.769 176.870 -0.494 0.000 1.073 466 L CA 1.998 56.563 54.840 -0.458 0.000 0.748 466 L CB -0.915 40.713 42.059 -0.719 0.000 0.891 466 L HN 0.272 nan 8.230 nan 0.000 0.431 467 F N 0.001 119.572 119.950 -0.632 0.000 2.120 467 F HA -0.248 4.279 4.527 0.000 0.000 0.300 467 F C 2.543 177.932 175.800 -0.686 0.000 1.095 467 F CA 1.475 58.961 58.000 -0.857 0.000 1.249 467 F CB -0.204 37.871 39.000 -1.542 0.000 0.995 467 F HN 0.174 nan 8.300 nan 0.000 0.480 468 E N 0.210 120.247 120.200 -0.273 0.000 2.110 468 E HA -0.178 4.172 4.350 0.000 0.000 0.193 468 E C 2.217 178.744 176.600 -0.120 0.000 0.988 468 E CA 1.106 57.429 56.400 -0.129 0.000 0.804 468 E CB -0.321 29.367 29.700 -0.020 0.000 0.745 468 E HN 0.499 nan 8.360 nan 0.000 0.458 469 R N 0.306 120.720 120.500 -0.144 0.000 2.055 469 R HA -0.038 4.302 4.340 0.000 0.000 0.228 469 R C 2.616 178.839 176.300 -0.129 0.000 1.143 469 R CA 1.019 57.054 56.100 -0.108 0.000 0.945 469 R CB -0.686 29.554 30.300 -0.100 0.000 0.841 469 R HN -0.031 nan 8.270 nan 0.000 0.429 470 V N 1.857 121.652 119.914 -0.198 0.000 2.250 470 V HA -0.275 3.845 4.120 0.000 0.000 0.250 470 V C 2.257 178.243 176.094 -0.180 0.000 1.060 470 V CA 1.913 64.096 62.300 -0.195 0.000 1.030 470 V CB -0.388 31.260 31.823 -0.291 0.000 0.643 470 V HN 0.295 nan 8.190 nan 0.000 0.445 471 L N -1.375 119.695 121.223 -0.256 0.000 2.341 471 L HA -0.059 4.281 4.340 0.000 0.000 0.214 471 L C 2.437 179.247 176.870 -0.101 0.000 1.115 471 L CA 1.272 55.940 54.840 -0.286 0.000 0.820 471 L CB -0.532 41.132 42.059 -0.660 0.000 0.944 471 L HN 0.301 nan 8.230 nan 0.000 0.452 472 T N -0.939 113.576 114.554 -0.065 0.000 2.939 472 T HA -0.011 4.339 4.350 0.000 0.000 0.254 472 T C 1.112 175.821 174.700 0.014 0.000 1.041 472 T CA 0.611 62.716 62.100 0.009 0.000 1.142 472 T CB 0.031 68.910 68.868 0.018 0.000 0.874 472 T HN 0.431 nan 8.240 nan 0.000 0.452 473 S N 0.752 116.449 115.700 -0.006 0.000 2.568 473 S HA 0.308 4.778 4.470 0.000 0.000 0.282 473 S C 1.651 176.259 174.600 0.013 0.000 1.338 473 S CA -0.117 58.085 58.200 0.002 0.000 1.045 473 S CB 1.142 64.337 63.200 -0.007 0.000 0.873 473 S HN 0.339 nan 8.310 nan 0.000 0.516 474 G N 1.142 109.953 108.800 0.019 0.000 2.559 474 G HA2 -0.140 3.820 3.960 0.000 0.000 0.216 474 G HA3 -0.140 3.820 3.960 0.000 0.000 0.216 474 G C 1.526 176.442 174.900 0.026 0.000 1.126 474 G CA 0.579 45.696 45.100 0.029 0.000 0.778 474 G HN 1.119 nan 8.290 nan 0.000 0.543 475 S N -0.443 115.266 115.700 0.014 0.000 2.423 475 S HA -0.079 4.391 4.470 0.000 0.000 0.238 475 S C 1.063 175.677 174.600 0.024 0.000 1.028 475 S CA 0.633 58.840 58.200 0.012 0.000 1.000 475 S CB -0.179 63.021 63.200 -0.000 0.000 0.797 475 S HN 0.244 nan 8.310 nan 0.000 0.487 476 L N 3.063 124.303 121.223 0.028 0.000 2.272 476 L HA 0.563 4.903 4.340 0.000 0.000 0.284 476 L C -2.871 174.043 176.870 0.074 0.000 1.045 476 L CA -2.718 52.147 54.840 0.042 0.000 0.842 476 L CB 0.524 42.593 42.059 0.018 0.000 1.224 476 L HN -0.171 nan 8.230 nan 0.000 0.430 477 P HA -0.005 nan 4.420 nan 0.000 0.255 477 P C -2.012 175.383 177.300 0.160 0.000 1.161 477 P CA -0.478 62.686 63.100 0.107 0.000 0.768 477 P CB 0.174 31.931 31.700 0.095 0.000 0.746 478 P HA -0.264 nan 4.420 nan 0.000 0.218 478 P C 0.932 178.510 177.300 0.463 0.000 1.154 478 P CA 1.658 64.923 63.100 0.274 0.000 0.872 478 P CB -0.117 31.723 31.700 0.233 0.000 0.790 479 E N -0.593 119.817 120.200 0.350 0.000 2.409 479 E HA -0.117 4.233 4.350 0.000 0.000 0.198 479 E C 0.950 177.709 176.600 0.265 0.000 1.024 479 E CA 0.957 57.538 56.400 0.303 0.000 0.861 479 E CB -0.610 29.172 29.700 0.137 0.000 0.788 479 E HN 0.356 nan 8.360 nan 0.000 0.521 480 K N -0.020 120.540 120.400 0.266 0.000 2.455 480 K HA 0.292 4.612 4.320 0.000 0.000 0.206 480 K C 0.627 177.376 176.600 0.248 0.000 1.027 480 K CA -0.023 56.391 56.287 0.211 0.000 1.113 480 K CB 0.847 33.429 32.500 0.137 0.000 0.850 480 K HN -0.073 nan 8.250 nan 0.000 0.503 481 S N 0.298 116.234 115.700 0.392 0.000 2.517 481 S HA 0.021 4.491 4.470 0.000 0.000 0.214 481 S C 1.964 176.863 174.600 0.498 0.000 0.991 481 S CA 0.276 58.682 58.200 0.344 0.000 0.906 481 S CB 0.342 63.746 63.200 0.339 0.000 0.789 481 S HN 0.567 nan 8.310 nan 0.000 0.513 482 G N 2.466 111.683 108.800 0.694 0.000 2.703 482 G HA2 -0.387 3.573 3.960 0.000 0.000 0.222 482 G HA3 -0.387 3.573 3.960 0.000 0.000 0.222 482 G C 1.197 176.348 174.900 0.419 0.000 1.183 482 G CA 1.706 47.196 45.100 0.650 0.000 0.775 482 G HN 0.576 nan 8.290 nan 0.000 0.615 483 E N -0.143 120.223 120.200 0.278 0.000 2.047 483 E HA -0.097 4.253 4.350 0.000 0.000 0.191 483 E C 2.672 179.393 176.600 0.202 0.000 0.987 483 E CA 0.885 57.410 56.400 0.209 0.000 0.799 483 E CB -0.140 29.650 29.700 0.150 0.000 0.752 483 E HN 0.382 nan 8.360 nan 0.000 0.449 484 I N 0.045 120.706 120.570 0.151 0.000 2.194 484 I HA -0.290 3.880 4.170 0.000 0.000 0.246 484 I C 1.994 178.180 176.117 0.114 0.000 1.093 484 I CA 1.449 62.804 61.300 0.091 0.000 1.355 484 I CB -1.464 36.486 38.000 -0.082 0.000 1.046 484 I HN 0.382 nan 8.210 nan 0.000 0.413 485 W N 1.016 122.403 121.300 0.144 0.000 2.363 485 W HA -0.113 4.547 4.660 0.000 0.000 0.296 485 W C 2.789 179.357 176.519 0.081 0.000 1.212 485 W CA 1.223 58.634 57.345 0.110 0.000 1.260 485 W CB -0.237 29.246 29.460 0.038 0.000 1.131 485 W HN 0.100 nan 8.180 nan 0.000 0.530 486 A N 0.124 123.135 122.820 0.318 0.000 1.968 486 A HA -0.119 4.201 4.320 0.000 0.000 0.217 486 A C 2.052 179.742 177.584 0.176 0.000 1.169 486 A CA 0.989 53.150 52.037 0.207 0.000 0.638 486 A CB -0.422 18.688 19.000 0.185 0.000 0.812 486 A HN 0.057 nan 8.150 nan 0.000 0.446 487 R N -0.990 119.631 120.500 0.200 0.000 2.073 487 R HA -0.051 4.289 4.340 0.000 0.000 0.234 487 R C 2.011 178.382 176.300 0.118 0.000 1.134 487 R CA 1.281 57.521 56.100 0.232 0.000 0.952 487 R CB -1.265 29.257 30.300 0.371 0.000 0.850 487 R HN 0.713 nan 8.270 nan 0.000 0.433 488 F N 0.842 120.532 119.950 -0.435 0.000 2.095 488 F HA -0.270 4.257 4.527 0.000 0.000 0.298 488 F C 2.221 177.864 175.800 -0.262 0.000 1.104 488 F CA 0.697 58.157 58.000 -0.899 0.000 1.232 488 F CB 0.017 38.536 39.000 -0.801 0.000 0.987 488 F HN 0.005 nan 8.300 nan 0.000 0.475 489 L N 0.736 121.980 121.223 0.033 0.000 2.056 489 L HA -0.096 4.244 4.340 0.000 0.000 0.207 489 L C 2.487 179.348 176.870 -0.016 0.000 1.078 489 L CA 1.904 56.709 54.840 -0.058 0.000 0.749 489 L CB -1.067 40.971 42.059 -0.036 0.000 0.901 489 L HN 0.110 nan 8.230 nan 0.000 0.433 490 A N -0.831 122.028 122.820 0.064 0.000 1.877 490 A HA -0.266 4.054 4.320 0.000 0.000 0.216 490 A C 2.253 179.901 177.584 0.106 0.000 1.186 490 A CA 1.837 53.926 52.037 0.086 0.000 0.620 490 A CB -1.191 17.895 19.000 0.142 0.000 0.822 490 A HN 0.529 nan 8.150 nan 0.000 0.443 491 F N 1.076 121.036 119.950 0.016 0.000 2.046 491 F HA -0.196 4.331 4.527 0.000 0.000 0.297 491 F C 2.260 178.061 175.800 0.002 0.000 1.123 491 F CA 2.292 60.316 58.000 0.041 0.000 1.199 491 F CB -0.312 38.753 39.000 0.108 0.000 0.972 491 F HN 0.220 nan 8.300 nan 0.000 0.474 492 E N -0.006 120.091 120.200 -0.171 0.000 2.085 492 E HA -0.228 4.122 4.350 0.000 0.000 0.194 492 E C 2.505 178.946 176.600 -0.265 0.000 0.994 492 E CA 1.348 57.559 56.400 -0.316 0.000 0.801 492 E CB -1.054 28.503 29.700 -0.238 0.000 0.743 492 E HN 0.443 nan 8.360 nan 0.000 0.453 493 S N 0.696 116.294 115.700 -0.170 0.000 2.400 493 S HA -0.176 4.294 4.470 0.000 0.000 0.232 493 S C 1.677 176.189 174.600 -0.147 0.000 1.025 493 S CA 1.517 59.637 58.200 -0.133 0.000 0.993 493 S CB -0.021 63.127 63.200 -0.087 0.000 0.808 493 S HN 0.145 nan 8.310 nan 0.000 0.478 494 N N 1.035 119.633 118.700 -0.171 0.000 2.173 494 N HA 0.093 4.833 4.740 0.000 0.000 0.184 494 N C 1.453 176.839 175.510 -0.206 0.000 1.025 494 N CA 1.673 54.626 53.050 -0.162 0.000 0.852 494 N CB -0.236 38.189 38.487 -0.103 0.000 0.998 494 N HN 0.696 nan 8.380 nan 0.000 0.427 495 I N -3.418 116.948 120.570 -0.340 0.000 4.082 495 I HA 0.494 4.664 4.170 0.000 0.000 0.337 495 I C 0.886 176.844 176.117 -0.265 0.000 1.352 495 I CA -0.383 60.738 61.300 -0.299 0.000 1.097 495 I CB 0.451 38.250 38.000 -0.335 0.000 1.048 495 I HN -0.124 nan 8.210 nan 0.000 0.393 496 G N 0.838 109.473 108.800 -0.275 0.000 2.753 496 G HA2 0.572 4.532 3.960 0.000 0.000 0.285 496 G HA3 0.572 4.532 3.960 0.000 0.000 0.285 496 G C -1.373 173.445 174.900 -0.137 0.000 1.344 496 G CA -0.229 44.754 45.100 -0.194 0.000 1.050 496 G HN 0.381 nan 8.290 nan 0.000 0.532 497 D N -1.635 118.700 120.400 -0.108 0.000 2.440 497 D HA 0.306 4.946 4.640 0.000 0.000 0.258 497 D C 1.359 177.608 176.300 -0.085 0.000 1.092 497 D CA -0.916 53.033 54.000 -0.084 0.000 1.016 497 D CB 1.149 41.910 40.800 -0.064 0.000 1.141 497 D HN 0.168 nan 8.370 nan 0.000 0.552 498 L N 0.496 121.679 121.223 -0.066 0.000 2.079 498 L HA -0.088 4.252 4.340 0.000 0.000 0.210 498 L C 2.154 178.983 176.870 -0.069 0.000 1.081 498 L CA 2.294 57.097 54.840 -0.061 0.000 0.752 498 L CB -1.051 40.984 42.059 -0.040 0.000 0.896 498 L HN 0.640 nan 8.230 nan 0.000 0.433 499 A N -0.822 121.961 122.820 -0.062 0.000 1.851 499 A HA -0.285 4.035 4.320 0.000 0.000 0.216 499 A C 2.482 180.017 177.584 -0.082 0.000 1.195 499 A CA 2.654 54.655 52.037 -0.061 0.000 0.622 499 A CB -1.355 17.616 19.000 -0.049 0.000 0.831 499 A HN 0.642 nan 8.150 nan 0.000 0.444 500 S N 0.197 115.841 115.700 -0.092 0.000 2.383 500 S HA -0.155 4.315 4.470 0.000 0.000 0.229 500 S C 1.873 176.371 174.600 -0.171 0.000 1.030 500 S CA 1.487 59.614 58.200 -0.123 0.000 1.002 500 S CB -0.880 62.250 63.200 -0.117 0.000 0.829 500 S HN 0.493 nan 8.310 nan 0.000 0.467 501 I N 1.641 122.119 120.570 -0.154 0.000 2.099 501 I HA -0.194 3.976 4.170 0.000 0.000 0.239 501 I C 2.514 178.535 176.117 -0.161 0.000 1.066 501 I CA 1.513 62.712 61.300 -0.169 0.000 1.324 501 I CB -0.615 37.302 38.000 -0.138 0.000 1.037 501 I HN 0.272 nan 8.210 nan 0.000 0.401 502 L N 0.572 121.722 121.223 -0.122 0.000 2.079 502 L HA -0.237 4.103 4.340 0.000 0.000 0.210 502 L C 2.627 179.430 176.870 -0.111 0.000 1.081 502 L CA 1.434 56.212 54.840 -0.103 0.000 0.752 502 L CB -0.610 41.407 42.059 -0.070 0.000 0.896 502 L HN 0.225 nan 8.230 nan 0.000 0.433 503 K N 0.026 120.356 120.400 -0.117 0.000 2.026 503 K HA -0.164 4.156 4.320 0.000 0.000 0.208 503 K C 2.024 178.535 176.600 -0.149 0.000 1.048 503 K CA 1.448 57.667 56.287 -0.112 0.000 0.929 503 K CB -0.023 32.419 32.500 -0.096 0.000 0.713 503 K HN 0.068 nan 8.250 nan 0.000 0.439 504 V N 1.173 120.955 119.914 -0.220 0.000 2.427 504 V HA -0.198 3.922 4.120 0.000 0.000 0.248 504 V C 2.183 178.138 176.094 -0.232 0.000 1.051 504 V CA 1.916 64.058 62.300 -0.264 0.000 1.048 504 V CB -0.360 31.150 31.823 -0.521 0.000 0.666 504 V HN 0.434 nan 8.190 nan 0.000 0.456 505 E N -0.110 119.973 120.200 -0.196 0.000 2.077 505 E HA -0.216 4.134 4.350 0.000 0.000 0.193 505 E C 2.284 178.790 176.600 -0.156 0.000 0.989 505 E CA 0.971 57.267 56.400 -0.172 0.000 0.800 505 E CB 0.057 29.676 29.700 -0.135 0.000 0.746 505 E HN 0.389 nan 8.360 nan 0.000 0.452 506 K N 0.347 120.669 120.400 -0.129 0.000 2.097 506 K HA -0.110 4.210 4.320 0.000 0.000 0.206 506 K C 2.126 178.609 176.600 -0.195 0.000 1.049 506 K CA 0.986 57.214 56.287 -0.100 0.000 0.933 506 K CB -0.151 32.292 32.500 -0.096 0.000 0.717 506 K HN 0.183 nan 8.250 nan 0.000 0.442 507 R N 0.303 120.620 120.500 -0.305 0.000 2.115 507 R HA -0.009 4.331 4.340 0.000 0.000 0.226 507 R C 2.372 178.112 176.300 -0.934 0.000 1.100 507 R CA 0.371 56.193 56.100 -0.463 0.000 0.980 507 R CB -0.136 29.972 30.300 -0.320 0.000 0.875 507 R HN 0.078 nan 8.270 nan 0.000 0.445 508 R N 0.938 120.788 120.500 -1.084 0.000 2.070 508 R HA -0.091 4.249 4.340 0.000 0.000 0.233 508 R C 2.006 177.940 176.300 -0.610 0.000 1.137 508 R CA 1.429 56.760 56.100 -1.281 0.000 0.945 508 R CB -0.700 29.192 30.300 -0.680 0.000 0.845 508 R HN 0.242 nan 8.270 nan 0.000 0.430 509 F N 0.973 120.670 119.950 -0.421 0.000 2.069 509 F HA -0.259 4.268 4.527 0.000 0.000 0.298 509 F C 2.051 177.752 175.800 -0.165 0.000 1.113 509 F CA 1.623 59.513 58.000 -0.183 0.000 1.214 509 F CB -0.058 38.864 39.000 -0.129 0.000 0.978 509 F HN 0.082 nan 8.300 nan 0.000 0.474 510 T N 0.279 114.770 114.554 -0.104 0.000 2.822 510 T HA -0.192 4.158 4.350 0.000 0.000 0.270 510 T C 1.635 176.263 174.700 -0.120 0.000 1.064 510 T CA 1.161 63.154 62.100 -0.177 0.000 1.131 510 T CB -0.406 68.344 68.868 -0.197 0.000 0.858 510 T HN 0.388 nan 8.240 nan 0.000 0.483 511 A N -0.662 122.010 122.820 -0.247 0.000 2.275 511 A HA 0.404 4.724 4.320 0.000 0.000 0.212 511 A C 1.141 178.682 177.584 -0.072 0.000 1.201 511 A CA 0.081 51.971 52.037 -0.245 0.000 0.843 511 A CB -0.157 18.567 19.000 -0.459 0.000 0.873 511 A HN 0.609 nan 8.150 nan 0.000 0.492 512 F N -1.534 118.465 119.950 0.082 0.000 2.837 512 F HA 0.203 4.730 4.527 0.000 0.000 0.328 512 F C 1.642 177.575 175.800 0.222 0.000 1.173 512 F CA -0.738 57.351 58.000 0.148 0.000 1.160 512 F CB 0.394 39.488 39.000 0.156 0.000 1.115 512 F HN 0.075 nan 8.300 nan 0.000 0.512 513 R N 1.272 121.999 120.500 0.378 0.000 2.159 513 R HA -0.250 4.090 4.340 0.000 0.000 0.249 513 R C 1.657 178.119 176.300 0.270 0.000 1.136 513 R CA 2.460 58.760 56.100 0.332 0.000 0.951 513 R CB -0.390 29.988 30.300 0.129 0.000 0.876 513 R HN 0.491 nan 8.270 nan 0.000 0.440 514 E N 0.185 120.496 120.200 0.185 0.000 2.002 514 E HA -0.266 4.084 4.350 0.000 0.000 0.205 514 E C 1.792 178.432 176.600 0.066 0.000 1.020 514 E CA 1.262 57.725 56.400 0.104 0.000 0.856 514 E CB -0.287 29.458 29.700 0.075 0.000 0.788 514 E HN 0.225 nan 8.360 nan 0.000 0.477 515 E N 0.846 121.061 120.200 0.025 0.000 2.223 515 E HA -0.245 4.106 4.350 0.000 0.000 0.249 515 E C 0.035 176.525 176.600 -0.183 0.000 1.008 515 E CA 1.670 57.991 56.400 -0.132 0.000 0.975 515 E CB -0.587 28.977 29.700 -0.228 0.000 0.901 515 E HN 0.272 nan 8.360 nan 0.000 0.537 516 Y N 0.364 120.643 120.300 -0.035 0.000 2.751 516 Y HA 0.400 4.950 4.550 0.000 0.000 0.333 516 Y C -0.483 175.392 175.900 -0.042 0.000 1.122 516 Y CA -0.234 57.821 58.100 -0.075 0.000 1.367 516 Y CB 0.629 38.998 38.460 -0.150 0.000 1.242 516 Y HN 0.088 nan 8.280 nan 0.000 0.505 517 E N 1.004 121.257 120.200 0.088 0.000 2.191 517 E HA 0.538 4.888 4.350 0.000 0.000 0.263 517 E C 0.609 177.260 176.600 0.086 0.000 0.881 517 E CA -0.084 56.404 56.400 0.147 0.000 0.757 517 E CB 1.241 31.026 29.700 0.141 0.000 1.147 517 E HN 0.616 nan 8.360 nan 0.000 0.414 518 G N 4.439 113.302 108.800 0.105 0.000 2.155 518 G HA2 -0.326 3.634 3.960 0.000 0.000 0.257 518 G HA3 -0.326 3.634 3.960 0.000 0.000 0.257 518 G C 0.436 175.365 174.900 0.049 0.000 0.983 518 G CA 0.679 45.821 45.100 0.070 0.000 0.676 518 G HN 0.483 nan 8.290 nan 0.000 0.528 519 K N -0.514 119.915 120.400 0.049 0.000 2.860 519 K HA 0.260 4.580 4.320 0.000 0.000 0.204 519 K C 1.355 177.986 176.600 0.052 0.000 1.127 519 K CA 0.078 56.414 56.287 0.080 0.000 1.050 519 K CB 0.504 33.073 32.500 0.114 0.000 0.745 519 K HN 0.385 nan 8.250 nan 0.000 0.459 520 E N -0.020 120.147 120.200 -0.054 0.000 2.118 520 E HA -0.173 4.177 4.350 0.000 0.000 0.195 520 E C 1.210 177.748 176.600 -0.105 0.000 0.992 520 E CA 1.653 57.934 56.400 -0.198 0.000 0.804 520 E CB -0.020 29.618 29.700 -0.104 0.000 0.741 520 E HN 0.183 nan 8.360 nan 0.000 0.458 521 T N 0.947 115.491 114.554 -0.017 0.000 2.788 521 T HA -0.167 4.183 4.350 0.000 0.000 0.268 521 T C 2.050 176.759 174.700 0.015 0.000 1.044 521 T CA 1.184 63.288 62.100 0.006 0.000 1.139 521 T CB -0.269 68.616 68.868 0.029 0.000 0.867 521 T HN 0.297 nan 8.240 nan 0.000 0.454 522 A N 1.199 124.064 122.820 0.076 0.000 1.978 522 A HA 0.002 4.322 4.320 0.000 0.000 0.220 522 A C 2.271 179.895 177.584 0.067 0.000 1.170 522 A CA 1.158 53.301 52.037 0.177 0.000 0.636 522 A CB -0.770 18.466 19.000 0.394 0.000 0.810 522 A HN 0.501 nan 8.150 nan 0.000 0.448 523 L N -1.300 119.841 121.223 -0.137 0.000 2.109 523 L HA -0.095 4.245 4.340 0.000 0.000 0.207 523 L C 2.445 179.222 176.870 -0.156 0.000 1.086 523 L CA 0.808 55.494 54.840 -0.257 0.000 0.760 523 L CB -0.557 41.264 42.059 -0.396 0.000 0.910 523 L HN 0.433 nan 8.230 nan 0.000 0.437 524 L N -0.106 121.041 121.223 -0.127 0.000 2.129 524 L HA -0.191 4.149 4.340 0.000 0.000 0.212 524 L C 2.370 179.160 176.870 -0.133 0.000 1.087 524 L CA 1.562 56.326 54.840 -0.127 0.000 0.757 524 L CB -0.428 41.617 42.059 -0.023 0.000 0.896 524 L HN -0.061 nan 8.230 nan 0.000 0.434 525 V N -0.303 119.566 119.914 -0.075 0.000 2.282 525 V HA -0.335 3.785 4.120 0.000 0.000 0.249 525 V C 2.113 178.166 176.094 -0.069 0.000 1.057 525 V CA 2.117 64.362 62.300 -0.093 0.000 1.032 525 V CB -0.835 30.740 31.823 -0.413 0.000 0.645 525 V HN 0.435 nan 8.190 nan 0.000 0.447 526 D N -0.771 119.613 120.400 -0.028 0.000 2.351 526 D HA -0.137 4.503 4.640 0.000 0.000 0.216 526 D C 2.198 178.439 176.300 -0.098 0.000 0.968 526 D CA 0.675 54.687 54.000 0.020 0.000 0.899 526 D CB -0.229 40.615 40.800 0.074 0.000 0.907 526 D HN 0.402 nan 8.370 nan 0.000 0.514 527 R N -0.939 119.386 120.500 -0.292 0.000 2.193 527 R HA -0.037 4.303 4.340 0.000 0.000 0.213 527 R C 1.100 177.074 176.300 -0.543 0.000 1.055 527 R CA 1.131 56.929 56.100 -0.504 0.000 0.995 527 R CB -0.052 29.762 30.300 -0.811 0.000 0.893 527 R HN 0.280 nan 8.270 nan 0.000 0.459 528 Y N 0.011 120.302 120.300 -0.016 0.000 2.581 528 Y HA 0.187 4.737 4.550 0.000 0.000 0.271 528 Y C 0.309 176.206 175.900 -0.004 0.000 1.100 528 Y CA -0.684 57.406 58.100 -0.017 0.000 1.281 528 Y CB 0.166 38.610 38.460 -0.027 0.000 1.237 528 Y HN -0.078 nan 8.280 nan 0.000 0.514 529 K N 1.238 121.697 120.400 0.098 0.000 2.527 529 K HA 0.044 4.364 4.320 0.000 0.000 0.278 529 K C -0.998 175.643 176.600 0.069 0.000 0.981 529 K CA 0.328 56.597 56.287 -0.031 0.000 1.009 529 K CB 0.385 32.798 32.500 -0.144 0.000 0.895 529 K HN 0.110 nan 8.250 nan 0.000 0.493 533 L N 1.895 122.931 121.223 -0.311 0.000 2.272 533 L HA 0.564 4.904 4.340 0.000 0.000 0.289 533 L C -1.002 175.670 176.870 -0.330 0.000 1.032 533 L CA -0.819 53.929 54.840 -0.152 0.000 0.810 533 L CB 0.908 42.963 42.059 -0.006 0.000 1.205 533 L HN 0.018 nan 8.230 nan 0.000 0.422 534 Y N 2.878 123.202 120.300 0.039 0.000 2.468 534 Y HA 0.358 4.908 4.550 0.000 0.000 0.342 534 Y C -1.474 174.426 175.900 -0.001 0.000 1.021 534 Y CA -1.751 56.355 58.100 0.009 0.000 1.079 534 Y CB 0.955 39.400 38.460 -0.026 0.000 1.226 534 Y HN 0.445 nan 8.280 nan 0.000 0.460 535 P HA 0.012 nan 4.420 nan 0.000 0.230 535 P C -0.627 176.695 177.300 0.037 0.000 1.158 535 P CA 0.889 64.022 63.100 0.057 0.000 0.769 535 P CB 0.210 31.950 31.700 0.067 0.000 0.807 536 C N -2.404 116.930 119.300 0.057 0.000 3.108 536 C HA 0.614 5.074 4.460 0.000 0.000 0.321 536 C C 0.266 175.274 174.990 0.029 0.000 1.357 536 C CA -0.855 58.175 59.018 0.021 0.000 1.562 536 C CB 1.362 29.095 27.740 -0.013 0.000 2.003 536 C HN 0.120 nan 8.230 nan 0.000 0.460 537 S N 0.914 116.621 115.700 0.012 0.000 2.584 537 S HA 0.502 4.972 4.470 0.000 0.000 0.273 537 S C 0.963 175.556 174.600 -0.013 0.000 1.311 537 S CA 0.179 58.385 58.200 0.011 0.000 1.034 537 S CB 1.073 64.279 63.200 0.010 0.000 0.939 537 S HN 1.363 nan 8.310 nan 0.000 0.513 538 A N 2.923 125.731 122.820 -0.021 0.000 1.940 538 A HA -0.194 4.126 4.320 0.000 0.000 0.221 538 A C 2.472 180.045 177.584 -0.018 0.000 1.190 538 A CA 2.653 54.665 52.037 -0.041 0.000 0.647 538 A CB -1.872 17.110 19.000 -0.029 0.000 0.821 538 A HN 1.394 nan 8.150 nan 0.000 0.457 539 S N -0.648 115.049 115.700 -0.005 0.000 2.368 539 S HA -0.207 4.263 4.470 0.000 0.000 0.224 539 S C 1.896 176.499 174.600 0.005 0.000 1.029 539 S CA 1.388 59.589 58.200 0.002 0.000 0.988 539 S CB -0.516 62.687 63.200 0.004 0.000 0.838 539 S HN 0.698 nan 8.310 nan 0.000 0.462 540 E N 1.128 121.330 120.200 0.002 0.000 2.110 540 E HA -0.083 4.267 4.350 0.000 0.000 0.193 540 E C 2.030 178.634 176.600 0.007 0.000 0.988 540 E CA 1.088 57.490 56.400 0.004 0.000 0.804 540 E CB -0.251 29.449 29.700 0.000 0.000 0.745 540 E HN 0.581 nan 8.360 nan 0.000 0.458 541 L N 0.755 121.975 121.223 -0.005 0.000 2.131 541 L HA -0.176 4.164 4.340 0.000 0.000 0.210 541 L C 2.723 179.641 176.870 0.080 0.000 1.092 541 L CA 1.151 55.997 54.840 0.010 0.000 0.759 541 L CB -0.367 41.666 42.059 -0.044 0.000 0.903 541 L HN 0.111 nan 8.230 nan 0.000 0.435 542 K N 0.639 121.067 120.400 0.046 0.000 2.002 542 K HA -0.215 4.105 4.320 0.000 0.000 0.209 542 K C 2.143 178.770 176.600 0.044 0.000 1.048 542 K CA 1.539 57.852 56.287 0.044 0.000 0.930 542 K CB -0.166 32.346 32.500 0.020 0.000 0.714 542 K HN 0.246 nan 8.250 nan 0.000 0.438 543 A N 1.337 124.177 122.820 0.033 0.000 2.024 543 A HA -0.122 4.198 4.320 0.000 0.000 0.220 543 A C 2.007 179.616 177.584 0.042 0.000 1.164 543 A CA 1.335 53.390 52.037 0.029 0.000 0.643 543 A CB -0.574 18.438 19.000 0.021 0.000 0.806 543 A HN 0.383 nan 8.150 nan 0.000 0.451 544 L N -1.112 120.148 121.223 0.062 0.000 2.552 544 L HA 0.135 4.475 4.340 0.000 0.000 0.227 544 L C 1.555 178.495 176.870 0.116 0.000 1.146 544 L CA 0.427 55.318 54.840 0.085 0.000 0.858 544 L CB -0.619 41.497 42.059 0.094 0.000 0.969 544 L HN 0.568 nan 8.230 nan 0.000 0.451 545 G N -0.115 108.745 108.800 0.099 0.000 2.225 545 G HA2 -0.351 3.609 3.960 0.000 0.000 0.264 545 G HA3 -0.351 3.609 3.960 0.000 0.000 0.264 545 G C -0.145 174.845 174.900 0.151 0.000 1.060 545 G CA -0.178 44.965 45.100 0.072 0.000 0.833 545 G HN 0.343 nan 8.290 nan 0.000 0.498 546 Y N 0.983 121.322 120.300 0.065 0.000 2.336 546 Y HA 0.611 5.161 4.550 0.000 0.000 0.335 546 Y C 0.455 176.401 175.900 0.078 0.000 1.046 546 Y CA -0.542 57.622 58.100 0.107 0.000 1.198 546 Y CB 0.782 39.271 38.460 0.049 0.000 1.182 546 Y HN 0.191 nan 8.280 nan 0.000 0.502 547 K N 4.411 124.451 120.400 -0.600 0.000 2.375 547 K HA 0.203 4.523 4.320 0.000 0.000 0.249 547 K C -1.570 174.551 176.600 -0.799 0.000 0.942 547 K CA -1.082 54.905 56.287 -0.500 0.000 0.806 547 K CB 1.552 33.942 32.500 -0.183 0.000 1.227 547 K HN 0.587 nan 8.250 nan 0.000 0.430 548 D N 3.109 123.233 120.400 -0.460 0.000 2.396 548 D HA 0.132 4.772 4.640 0.000 0.000 0.225 548 D C 0.122 176.399 176.300 -0.039 0.000 1.121 548 D CA -0.287 53.587 54.000 -0.211 0.000 0.853 548 D CB 0.974 41.794 40.800 0.034 0.000 1.043 548 D HN 0.320 nan 8.370 nan 0.000 0.500 549 V N 0.000 119.919 119.914 0.009 0.000 2.409 549 V HA 0.000 4.120 4.120 0.000 0.000 0.244 549 V CA 0.000 62.342 62.300 0.070 0.000 1.235 549 V CB 0.000 31.893 31.823 0.117 0.000 1.184 549 V HN 0.000 nan 8.190 nan 0.000 0.556