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_A 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 0.000 174.725 174.700 0.041 0.000 1.109 242 T CA 0.000 62.122 62.100 0.036 0.000 1.349 242 T CB 0.000 68.894 68.868 0.043 0.000 0.612 243 P HA -0.101 nan 4.420 nan 0.000 0.217 243 P C 1.225 178.548 177.300 0.039 0.000 1.150 243 P CA 1.144 64.265 63.100 0.034 0.000 0.832 243 P CB 0.248 31.964 31.700 0.026 0.000 0.787 244 Q N 0.065 119.888 119.800 0.040 0.000 2.084 244 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 244 Q C 2.370 178.406 176.000 0.059 0.000 0.978 244 Q CA 1.308 57.136 55.803 0.043 0.000 0.844 244 Q CB -0.334 28.428 28.738 0.041 0.000 0.898 244 Q HN 0.434 nan 8.270 nan 0.000 0.426 245 E N 0.353 120.597 120.200 0.073 0.000 2.150 245 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 245 E C 1.851 178.510 176.600 0.098 0.000 0.985 245 E CA 0.738 57.198 56.400 0.099 0.000 0.814 245 E CB 0.002 29.774 29.700 0.119 0.000 0.752 245 E HN 0.350 nan 8.360 nan 0.000 0.466 246 A N 0.714 123.583 122.820 0.082 0.000 1.972 246 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 246 A C 1.983 179.609 177.584 0.069 0.000 1.169 246 A CA 1.457 53.540 52.037 0.077 0.000 0.635 246 A CB -0.367 18.669 19.000 0.059 0.000 0.810 246 A HN 0.315 nan 8.150 nan 0.000 0.446 247 Q N -0.827 119.008 119.800 0.057 0.000 2.187 247 Q HA -0.161 4.179 4.340 -0.000 0.000 0.199 247 Q C 2.217 178.249 176.000 0.053 0.000 0.957 247 Q CA 1.342 57.170 55.803 0.042 0.000 0.857 247 Q CB -0.157 28.595 28.738 0.024 0.000 0.929 247 Q HN 0.801 nan 8.270 nan 0.000 0.453 248 Q N 0.192 120.044 119.800 0.087 0.000 2.016 248 Q HA -0.123 4.217 4.340 -0.000 0.000 0.200 248 Q C 2.272 178.413 176.000 0.235 0.000 0.978 248 Q CA 1.563 57.457 55.803 0.151 0.000 0.833 248 Q CB -0.157 28.699 28.738 0.196 0.000 0.895 248 Q HN 0.162 nan 8.270 nan 0.000 0.427 249 V N 1.280 121.291 119.914 0.161 0.000 2.380 249 V HA -0.234 3.885 4.120 -0.000 0.000 0.251 249 V C 1.059 177.243 176.094 0.150 0.000 1.063 249 V CA 1.502 63.880 62.300 0.130 0.000 1.055 249 V CB -0.619 31.242 31.823 0.063 0.000 0.657 249 V HN 0.375 nan 8.190 nan 0.000 0.455 253 K N 1.092 121.613 120.400 0.201 0.000 2.097 253 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 253 K C 1.600 178.225 176.600 0.041 0.000 1.050 253 K CA 1.432 57.768 56.287 0.081 0.000 0.938 253 K CB -0.085 32.465 32.500 0.083 0.000 0.718 253 K HN -0.090 nan 8.250 nan 0.000 0.442 254 K N 0.236 120.674 120.400 0.063 0.000 2.148 254 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 254 K C 1.985 178.649 176.600 0.107 0.000 1.050 254 K CA 1.124 57.447 56.287 0.060 0.000 0.942 254 K CB -0.079 32.443 32.500 0.036 0.000 0.724 254 K HN 0.240 nan 8.250 nan 0.000 0.446 255 Y N 0.353 120.637 120.300 -0.027 0.000 2.220 255 Y HA -0.133 4.417 4.550 -0.000 0.000 0.291 255 Y C 1.643 177.597 175.900 0.090 0.000 1.129 255 Y CA 1.329 59.427 58.100 -0.004 0.000 1.161 255 Y CB 0.034 38.404 38.460 -0.150 0.000 0.997 255 Y HN -0.054 nan 8.280 nan 0.000 0.522 256 I N 0.850 121.174 120.570 -0.411 0.000 2.286 256 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 256 I C 2.403 178.312 176.117 -0.346 0.000 1.115 256 I CA 1.373 62.308 61.300 -0.609 0.000 1.392 256 I CB -0.512 37.106 38.000 -0.637 0.000 1.065 256 I HN 0.429 nan 8.210 nan 0.000 0.418 257 Q N -0.196 119.519 119.800 -0.142 0.000 2.020 257 Q HA -0.279 4.061 4.340 -0.000 0.000 0.202 257 Q C 2.074 178.068 176.000 -0.010 0.000 0.982 257 Q CA 2.238 58.006 55.803 -0.059 0.000 0.838 257 Q CB -0.397 28.349 28.738 0.014 0.000 0.899 257 Q HN 0.630 nan 8.270 nan 0.000 0.423 258 W N 2.060 123.304 121.300 -0.093 0.000 2.325 258 W HA -0.265 4.395 4.660 -0.000 0.000 0.299 258 W C 1.910 178.385 176.519 -0.073 0.000 1.215 258 W CA 1.921 59.238 57.345 -0.045 0.000 1.244 258 W CB -0.065 29.409 29.460 0.024 0.000 1.140 258 W HN 0.121 nan 8.180 nan 0.000 0.523 259 E N 0.561 120.620 120.200 -0.235 0.000 2.150 259 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 259 E C 1.929 178.270 176.600 -0.431 0.000 0.985 259 E CA 1.641 57.739 56.400 -0.504 0.000 0.814 259 E CB -0.278 29.185 29.700 -0.393 0.000 0.752 259 E HN 0.286 nan 8.360 nan 0.000 0.466 260 K N -0.170 120.036 120.400 -0.323 0.000 2.288 260 K HA 0.011 4.331 4.320 -0.000 0.000 0.201 260 K C 1.216 177.719 176.600 -0.162 0.000 1.048 260 K CA 0.925 57.079 56.287 -0.222 0.000 0.956 260 K CB 0.078 32.486 32.500 -0.152 0.000 0.746 260 K HN 0.104 nan 8.250 nan 0.000 0.461 261 S N 1.127 116.701 115.700 -0.210 0.000 2.859 261 S HA -0.014 4.456 4.470 -0.000 0.000 0.245 261 S C 0.063 174.529 174.600 -0.223 0.000 1.008 261 S CA -0.382 57.718 58.200 -0.167 0.000 1.089 261 S CB -1.000 62.127 63.200 -0.122 0.000 0.798 261 S HN 0.355 nan 8.310 nan 0.000 0.477 262 N N 1.578 120.136 118.700 -0.237 0.000 2.691 262 N HA -0.122 4.618 4.740 -0.000 0.000 0.277 262 N C -2.039 173.315 175.510 -0.260 0.000 1.029 262 N CA -0.035 52.881 53.050 -0.223 0.000 0.798 262 N CB -0.047 38.368 38.487 -0.121 0.000 0.922 262 N HN 0.336 nan 8.380 nan 0.000 0.562 263 P HA -0.162 nan 4.420 nan 0.000 0.216 263 P C 1.376 178.575 177.300 -0.168 0.000 1.150 263 P CA 0.871 63.752 63.100 -0.365 0.000 0.837 263 P CB 0.184 31.445 31.700 -0.731 0.000 0.786 264 L N -1.521 119.603 121.223 -0.165 0.000 2.450 264 L HA -0.082 4.258 4.340 -0.000 0.000 0.224 264 L C 0.930 177.764 176.870 -0.060 0.000 1.149 264 L CA 0.730 55.519 54.840 -0.084 0.000 0.816 264 L CB -0.452 41.560 42.059 -0.077 0.000 0.932 264 L HN 0.016 nan 8.230 nan 0.000 0.449 265 R N -0.858 119.599 120.500 -0.073 0.000 4.000 265 R HA -0.181 4.159 4.340 -0.000 0.000 0.362 265 R C 0.877 177.155 176.300 -0.037 0.000 1.183 265 R CA 1.123 57.195 56.100 -0.048 0.000 1.011 265 R CB -2.692 27.591 30.300 -0.028 0.000 1.501 265 R HN 0.400 nan 8.270 nan 0.000 0.553 266 T N -0.498 114.030 114.554 -0.043 0.000 2.681 266 T HA 0.130 4.480 4.350 -0.000 0.000 0.333 266 T C 1.189 175.876 174.700 -0.021 0.000 1.049 266 T CA 0.707 62.791 62.100 -0.028 0.000 1.002 266 T CB 0.539 69.390 68.868 -0.028 0.000 1.161 266 T HN 0.397 nan 8.240 nan 0.000 0.519 267 E N -0.882 119.312 120.200 -0.011 0.000 2.665 267 E HA 0.104 4.454 4.350 -0.000 0.000 0.225 267 E C -0.806 175.797 176.600 0.005 0.000 0.922 267 E CA -0.236 56.162 56.400 -0.005 0.000 1.242 267 E CB 0.533 30.231 29.700 -0.003 0.000 1.197 267 E HN 0.490 nan 8.360 nan 0.000 0.581 268 D N 1.776 122.181 120.400 0.009 0.000 2.435 268 D HA -0.020 4.619 4.640 -0.000 0.000 0.230 268 D C 1.089 177.413 176.300 0.039 0.000 1.215 268 D CA 0.193 54.207 54.000 0.024 0.000 0.947 268 D CB 0.996 41.809 40.800 0.022 0.000 1.048 268 D HN -0.097 nan 8.370 nan 0.000 0.512 269 Q N 1.980 121.808 119.800 0.048 0.000 2.112 269 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 269 Q C 1.788 177.859 176.000 0.117 0.000 0.987 269 Q CA 2.463 58.302 55.803 0.061 0.000 0.858 269 Q CB -0.492 28.278 28.738 0.054 0.000 0.905 269 Q HN 0.568 nan 8.270 nan 0.000 0.420 270 T N -2.097 112.566 114.554 0.182 0.000 2.977 270 T HA -0.133 4.217 4.350 -0.000 0.000 0.271 270 T C 1.574 176.415 174.700 0.234 0.000 1.105 270 T CA 1.138 63.434 62.100 0.327 0.000 1.116 270 T CB -0.191 68.816 68.868 0.231 0.000 0.878 270 T HN 0.275 nan 8.240 nan 0.000 0.509 271 L N -0.201 121.094 121.223 0.120 0.000 2.298 271 L HA 0.426 4.765 4.340 -0.000 0.000 0.209 271 L C 2.248 179.142 176.870 0.040 0.000 1.084 271 L CA 0.823 55.707 54.840 0.073 0.000 0.816 271 L CB -0.214 41.865 42.059 0.033 0.000 0.967 271 L HN 0.235 nan 8.230 nan 0.000 0.460 272 I N -0.942 119.645 120.570 0.028 0.000 2.163 272 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 272 I C 2.178 178.295 176.117 -0.000 0.000 1.081 272 I CA 1.711 63.004 61.300 -0.011 0.000 1.353 272 I CB -0.807 37.192 38.000 -0.001 0.000 1.054 272 I HN 0.178 nan 8.210 nan 0.000 0.407 273 T N 0.927 115.511 114.554 0.050 0.000 2.737 273 T HA -0.200 4.150 4.350 -0.000 0.000 0.269 273 T C 1.894 176.591 174.700 -0.005 0.000 1.040 273 T CA 1.309 63.432 62.100 0.039 0.000 1.142 273 T CB -0.173 68.524 68.868 -0.284 0.000 0.861 273 T HN 0.286 nan 8.240 nan 0.000 0.456 274 K N 0.603 121.049 120.400 0.076 0.000 2.097 274 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 274 K C 2.579 179.229 176.600 0.083 0.000 1.050 274 K CA 0.906 57.263 56.287 0.118 0.000 0.938 274 K CB -0.110 32.474 32.500 0.140 0.000 0.718 274 K HN 0.325 nan 8.250 nan 0.000 0.442 275 R N 0.697 121.211 120.500 0.022 0.000 2.090 275 R HA 0.001 4.341 4.340 -0.000 0.000 0.228 275 R C 1.365 177.655 176.300 -0.016 0.000 1.110 275 R CA 0.397 56.503 56.100 0.010 0.000 0.973 275 R CB -0.308 29.958 30.300 -0.058 0.000 0.869 275 R HN -0.056 nan 8.270 nan 0.000 0.440 279 A N 0.445 123.311 122.820 0.076 0.000 1.902 279 A HA -0.118 4.201 4.320 -0.000 0.000 0.217 279 A C 1.817 179.317 177.584 -0.141 0.000 1.181 279 A CA 2.139 54.180 52.037 0.005 0.000 0.623 279 A CB -1.533 17.297 19.000 -0.282 0.000 0.818 279 A HN 0.642 nan 8.150 nan 0.000 0.443 280 Y N 0.226 120.387 120.300 -0.230 0.000 2.181 280 Y HA -0.215 4.334 4.550 -0.000 0.000 0.288 280 Y C 2.743 178.384 175.900 -0.430 0.000 1.146 280 Y CA 1.261 59.162 58.100 -0.332 0.000 1.164 280 Y CB 0.071 38.327 38.460 -0.340 0.000 0.982 280 Y HN 0.309 nan 8.280 nan 0.000 0.515 281 E N 0.054 120.113 120.200 -0.234 0.000 2.038 281 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 281 E C 2.065 178.423 176.600 -0.404 0.000 1.000 281 E CA 1.089 57.285 56.400 -0.339 0.000 0.803 281 E CB -0.425 29.075 29.700 -0.333 0.000 0.750 281 E HN 0.500 nan 8.360 nan 0.000 0.448 282 Q N 0.250 119.795 119.800 -0.425 0.000 2.152 282 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 282 Q C 2.386 178.046 176.000 -0.567 0.000 0.985 282 Q CA 0.995 56.619 55.803 -0.298 0.000 0.863 282 Q CB -1.189 27.561 28.738 0.021 0.000 0.904 282 Q HN 0.363 nan 8.270 nan 0.000 0.422 283 C N 0.226 118.992 119.300 -0.890 0.000 2.453 283 C HA -0.036 4.424 4.460 -0.000 0.000 0.277 283 C C 2.682 177.112 174.990 -0.933 0.000 1.262 283 C CA 0.252 58.338 59.018 -1.554 0.000 1.718 283 C CB -1.071 26.074 27.740 -0.991 0.000 2.031 283 C HN 0.503 nan 8.230 nan 0.000 0.480 284 L N 0.708 121.527 121.223 -0.673 0.000 2.349 284 L HA -0.135 4.205 4.340 -0.000 0.000 0.220 284 L C 2.311 178.938 176.870 -0.405 0.000 1.130 284 L CA 1.027 55.495 54.840 -0.619 0.000 0.791 284 L CB -0.507 41.059 42.059 -0.822 0.000 0.918 284 L HN 0.453 nan 8.230 nan 0.000 0.444 285 L N -0.662 120.336 121.223 -0.375 0.000 2.376 285 L HA -0.097 4.243 4.340 -0.000 0.000 0.219 285 L C 1.732 178.478 176.870 -0.207 0.000 1.133 285 L CA 0.587 55.288 54.840 -0.232 0.000 0.816 285 L CB -0.138 41.814 42.059 -0.179 0.000 0.933 285 L HN 0.269 nan 8.230 nan 0.000 0.449 286 V N -5.488 114.252 119.914 -0.290 0.000 3.398 286 V HA 0.217 4.336 4.120 -0.000 0.000 0.298 286 V C 0.941 176.903 176.094 -0.220 0.000 1.496 286 V CA -0.168 62.006 62.300 -0.209 0.000 1.044 286 V CB 0.502 32.264 31.823 -0.102 0.000 0.880 286 V HN 0.189 nan 8.190 nan 0.000 0.443 287 L N 0.955 122.009 121.223 -0.282 0.000 3.431 287 L HA 0.484 4.823 4.340 -0.000 0.000 0.316 287 L C 1.903 178.824 176.870 0.085 0.000 1.305 287 L CA 0.461 55.236 54.840 -0.109 0.000 0.995 287 L CB 0.757 42.556 42.059 -0.433 0.000 1.411 287 L HN 0.326 nan 8.230 nan 0.000 0.610 288 G N -0.524 108.281 108.800 0.007 0.000 2.586 288 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.215 288 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.215 288 G C 1.079 176.314 174.900 0.558 0.000 1.128 288 G CA 0.705 45.957 45.100 0.253 0.000 0.774 288 G HN 0.765 nan 8.290 nan 0.000 0.543 289 H N -2.454 116.799 119.070 0.305 0.000 2.539 289 H HA 0.273 4.828 4.556 -0.000 0.000 0.269 289 H C -0.144 175.319 175.328 0.224 0.000 0.980 289 H CA -0.675 55.515 56.048 0.236 0.000 1.152 289 H CB 0.156 30.002 29.762 0.139 0.000 1.407 289 H HN 0.286 nan 8.280 nan 0.000 0.564 290 H N 1.717 120.970 119.070 0.306 0.000 2.594 290 H HA 0.158 4.714 4.556 -0.000 0.000 0.304 290 H C -1.698 173.789 175.328 0.264 0.000 1.068 290 H CA -2.587 53.555 56.048 0.157 0.000 1.308 290 H CB 1.634 31.445 29.762 0.081 0.000 1.409 290 H HN 0.137 nan 8.280 nan 0.000 0.460 291 P HA -0.196 nan 4.420 nan 0.000 0.215 291 P C 1.158 178.632 177.300 0.290 0.000 1.153 291 P CA 1.382 64.623 63.100 0.234 0.000 0.853 291 P CB 0.425 32.176 31.700 0.085 0.000 0.788 292 D N -0.294 120.250 120.400 0.239 0.000 2.123 292 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 292 D C 1.844 178.265 176.300 0.202 0.000 0.992 292 D CA 1.233 55.380 54.000 0.245 0.000 0.833 292 D CB -1.082 39.839 40.800 0.201 0.000 0.954 292 D HN 0.079 nan 8.370 nan 0.000 0.455 293 I N 0.392 121.052 120.570 0.151 0.000 2.118 293 I HA -0.233 3.937 4.170 -0.000 0.000 0.241 293 I C 2.529 178.541 176.117 -0.176 0.000 1.070 293 I CA 0.932 62.216 61.300 -0.027 0.000 1.327 293 I CB -1.557 36.344 38.000 -0.165 0.000 1.034 293 I HN 0.121 nan 8.210 nan 0.000 0.405 294 W N 0.102 121.349 121.300 -0.089 0.000 2.355 294 W HA -0.257 4.403 4.660 -0.000 0.000 0.309 294 W C 2.787 179.159 176.519 -0.244 0.000 1.206 294 W CA 1.315 58.544 57.345 -0.193 0.000 1.284 294 W CB -1.236 28.153 29.460 -0.119 0.000 1.145 294 W HN 0.100 nan 8.180 nan 0.000 0.502 295 Y N 1.675 122.005 120.300 0.050 0.000 2.097 295 Y HA -0.268 4.282 4.550 -0.000 0.000 0.282 295 Y C 2.179 178.005 175.900 -0.124 0.000 1.152 295 Y CA 2.223 60.315 58.100 -0.014 0.000 1.136 295 Y CB -0.755 37.754 38.460 0.082 0.000 0.975 295 Y HN 0.056 nan 8.280 nan 0.000 0.498 296 E N -0.067 119.980 120.200 -0.254 0.000 2.077 296 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 296 E C 2.387 178.669 176.600 -0.530 0.000 0.989 296 E CA 0.954 57.157 56.400 -0.327 0.000 0.800 296 E CB -0.385 29.296 29.700 -0.031 0.000 0.746 296 E HN 0.556 nan 8.360 nan 0.000 0.452 297 A N 1.936 124.199 122.820 -0.929 0.000 1.865 297 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 297 A C 2.488 179.672 177.584 -0.668 0.000 1.191 297 A CA 1.908 53.148 52.037 -1.329 0.000 0.623 297 A CB -0.798 17.356 19.000 -1.410 0.000 0.826 297 A HN 0.294 nan 8.150 nan 0.000 0.444 298 A N -1.470 120.961 122.820 -0.648 0.000 1.940 298 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 298 A C 2.110 179.358 177.584 -0.560 0.000 1.176 298 A CA 1.784 53.400 52.037 -0.702 0.000 0.631 298 A CB -0.488 17.782 19.000 -1.217 0.000 0.814 298 A HN 0.502 nan 8.150 nan 0.000 0.446 299 Q N -1.686 117.776 119.800 -0.563 0.000 2.124 299 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 299 Q C 1.887 177.725 176.000 -0.271 0.000 0.977 299 Q CA 1.780 57.319 55.803 -0.439 0.000 0.850 299 Q CB -0.571 27.834 28.738 -0.556 0.000 0.901 299 Q HN 0.861 nan 8.270 nan 0.000 0.429 300 Y N 1.025 121.130 120.300 -0.325 0.000 2.114 300 Y HA -0.180 4.370 4.550 -0.000 0.000 0.284 300 Y C 2.125 177.882 175.900 -0.239 0.000 1.143 300 Y CA 1.358 59.328 58.100 -0.217 0.000 1.135 300 Y CB -0.323 38.061 38.460 -0.127 0.000 0.980 300 Y HN 0.011 nan 8.280 nan 0.000 0.499 301 L N 0.020 121.122 121.223 -0.202 0.000 2.187 301 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 301 L C 2.565 179.297 176.870 -0.230 0.000 1.100 301 L CA 1.375 56.057 54.840 -0.263 0.000 0.765 301 L CB -0.540 41.419 42.059 -0.167 0.000 0.904 301 L HN 0.331 nan 8.230 nan 0.000 0.437 302 E N 0.301 120.363 120.200 -0.231 0.000 2.031 302 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 302 E C 2.201 178.732 176.600 -0.115 0.000 0.994 302 E CA 1.650 57.981 56.400 -0.115 0.000 0.800 302 E CB -0.052 29.576 29.700 -0.120 0.000 0.752 302 E HN 0.642 nan 8.360 nan 0.000 0.447 303 Q N -0.019 119.650 119.800 -0.218 0.000 2.124 303 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 303 Q C 2.315 178.153 176.000 -0.269 0.000 0.977 303 Q CA 1.402 57.073 55.803 -0.221 0.000 0.850 303 Q CB -0.368 28.215 28.738 -0.259 0.000 0.901 303 Q HN -0.002 nan 8.270 nan 0.000 0.429 304 S N 1.872 117.301 115.700 -0.450 0.000 2.354 304 S HA -0.214 4.255 4.470 -0.000 0.000 0.219 304 S C 2.114 176.652 174.600 -0.105 0.000 1.035 304 S CA 1.526 59.492 58.200 -0.391 0.000 1.037 304 S CB -0.586 62.233 63.200 -0.634 0.000 0.956 304 S HN 0.585 nan 8.310 nan 0.000 0.428 305 S N 1.198 116.895 115.700 -0.005 0.000 2.392 305 S HA -0.225 4.244 4.470 -0.000 0.000 0.232 305 S C 1.947 176.589 174.600 0.069 0.000 1.041 305 S CA 1.347 59.630 58.200 0.138 0.000 1.026 305 S CB -0.325 62.974 63.200 0.165 0.000 0.845 305 S HN 0.246 nan 8.310 nan 0.000 0.465 306 K N 0.708 121.119 120.400 0.018 0.000 2.057 306 K HA 0.016 4.336 4.320 -0.000 0.000 0.207 306 K C 2.164 178.768 176.600 0.006 0.000 1.049 306 K CA 1.267 57.562 56.287 0.013 0.000 0.931 306 K CB -0.780 31.718 32.500 -0.004 0.000 0.714 306 K HN 0.452 nan 8.250 nan 0.000 0.440 307 L N 0.750 121.963 121.223 -0.017 0.000 1.994 307 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 307 L C 2.423 179.304 176.870 0.017 0.000 1.071 307 L CA 1.082 55.915 54.840 -0.011 0.000 0.745 307 L CB -0.497 41.539 42.059 -0.038 0.000 0.892 307 L HN 0.135 nan 8.230 nan 0.000 0.431 308 L N -0.626 120.624 121.223 0.045 0.000 2.127 308 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 308 L C 2.810 179.703 176.870 0.039 0.000 1.089 308 L CA 1.063 55.940 54.840 0.061 0.000 0.757 308 L CB -0.874 41.253 42.059 0.113 0.000 0.899 308 L HN 0.265 nan 8.230 nan 0.000 0.434 309 A N 0.310 123.153 122.820 0.038 0.000 1.854 309 A HA -0.181 4.139 4.320 -0.000 0.000 0.214 309 A C 2.177 179.772 177.584 0.018 0.000 1.192 309 A CA 1.370 53.423 52.037 0.027 0.000 0.611 309 A CB -0.430 18.588 19.000 0.030 0.000 0.832 309 A HN 0.420 nan 8.150 nan 0.000 0.442 310 E N -0.043 120.167 120.200 0.015 0.000 2.160 310 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 310 E C 0.896 177.502 176.600 0.009 0.000 0.991 310 E CA 1.071 57.477 56.400 0.010 0.000 0.810 310 E CB -0.128 29.576 29.700 0.007 0.000 0.742 310 E HN 0.457 nan 8.360 nan 0.000 0.466 311 K N -0.134 120.273 120.400 0.012 0.000 2.862 311 K HA 0.100 4.419 4.320 -0.000 0.000 0.229 311 K C 0.726 177.333 176.600 0.011 0.000 1.107 311 K CA 0.288 56.581 56.287 0.011 0.000 1.222 311 K CB 0.585 33.092 32.500 0.012 0.000 1.067 311 K HN 0.259 nan 8.250 nan 0.000 0.464 312 G N 1.245 110.051 108.800 0.010 0.000 3.078 312 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.227 312 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.227 312 G C 0.445 175.349 174.900 0.007 0.000 1.306 312 G CA 0.495 45.599 45.100 0.007 0.000 0.841 312 G HN 0.535 nan 8.290 nan 0.000 0.530 316 N N 1.894 120.517 118.700 -0.129 0.000 2.457 316 N HA 0.093 4.833 4.740 -0.000 0.000 0.180 316 N C 1.499 176.908 175.510 -0.167 0.000 1.050 316 N CA 0.864 53.755 53.050 -0.265 0.000 0.906 316 N CB 0.234 38.576 38.487 -0.242 0.000 0.968 316 N HN 0.319 nan 8.380 nan 0.000 0.445 317 A N 1.308 124.110 122.820 -0.030 0.000 1.969 317 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 317 A C 2.160 179.772 177.584 0.047 0.000 1.169 317 A CA 1.110 53.177 52.037 0.049 0.000 0.635 317 A CB -0.080 18.944 19.000 0.040 0.000 0.810 317 A HN 0.183 nan 8.150 nan 0.000 0.445 318 K N -0.946 119.452 120.400 -0.004 0.000 2.098 318 K HA 0.070 4.390 4.320 -0.000 0.000 0.203 318 K C 1.891 178.492 176.600 0.002 0.000 1.051 318 K CA 0.936 57.230 56.287 0.011 0.000 0.957 318 K CB -0.304 32.191 32.500 -0.008 0.000 0.738 318 K HN 0.370 nan 8.250 nan 0.000 0.447 319 L N 0.782 121.947 121.223 -0.095 0.000 2.042 319 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 319 L C 1.770 178.620 176.870 -0.033 0.000 1.076 319 L CA 1.740 56.495 54.840 -0.142 0.000 0.749 319 L CB -0.355 41.500 42.059 -0.340 0.000 0.893 319 L HN 0.109 nan 8.230 nan 0.000 0.432 320 F N -1.650 118.317 119.950 0.028 0.000 2.293 320 F HA -0.107 4.420 4.527 -0.000 0.000 0.297 320 F C 2.736 178.559 175.800 0.038 0.000 1.089 320 F CA 0.628 58.641 58.000 0.021 0.000 1.377 320 F CB -0.224 38.779 39.000 0.005 0.000 1.051 320 F HN 0.179 nan 8.300 nan 0.000 0.511 321 S N 0.253 116.106 115.700 0.255 0.000 2.355 321 S HA -0.188 4.282 4.470 -0.000 0.000 0.222 321 S C 1.647 176.416 174.600 0.282 0.000 1.031 321 S CA 1.785 60.146 58.200 0.268 0.000 0.993 321 S CB -0.320 63.003 63.200 0.205 0.000 0.859 321 S HN 0.232 nan 8.310 nan 0.000 0.453 322 D N 0.951 121.465 120.400 0.190 0.000 2.178 322 D HA -0.018 4.622 4.640 -0.000 0.000 0.202 322 D C 2.048 178.437 176.300 0.148 0.000 0.974 322 D CA 0.640 54.740 54.000 0.167 0.000 0.841 322 D CB -0.337 40.522 40.800 0.100 0.000 0.953 322 D HN 0.386 nan 8.370 nan 0.000 0.478 323 E N 0.496 120.779 120.200 0.138 0.000 2.150 323 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 323 E C 1.927 178.536 176.600 0.014 0.000 0.985 323 E CA 0.503 56.961 56.400 0.098 0.000 0.814 323 E CB 0.070 29.870 29.700 0.168 0.000 0.752 323 E HN 0.169 nan 8.360 nan 0.000 0.466 324 A N 1.297 124.112 122.820 -0.009 0.000 1.877 324 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 324 A C 2.435 179.897 177.584 -0.203 0.000 1.186 324 A CA 2.171 54.069 52.037 -0.232 0.000 0.620 324 A CB -0.714 18.050 19.000 -0.392 0.000 0.822 324 A HN 0.294 nan 8.150 nan 0.000 0.443 325 A N 0.190 123.081 122.820 0.117 0.000 1.978 325 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 325 A C 1.817 179.399 177.584 -0.003 0.000 1.170 325 A CA 1.775 53.971 52.037 0.264 0.000 0.636 325 A CB -0.630 18.645 19.000 0.459 0.000 0.810 325 A HN 0.577 nan 8.150 nan 0.000 0.448 326 N N 0.175 118.874 118.700 -0.003 0.000 2.331 326 N HA -0.070 4.670 4.740 -0.000 0.000 0.180 326 N C 1.458 176.910 175.510 -0.098 0.000 1.019 326 N CA 1.010 54.039 53.050 -0.034 0.000 0.881 326 N CB -0.281 38.212 38.487 0.010 0.000 0.972 326 N HN 0.385 nan 8.380 nan 0.000 0.435 327 I N 0.439 120.912 120.570 -0.162 0.000 2.202 327 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 327 I C 1.857 177.844 176.117 -0.216 0.000 1.091 327 I CA 1.037 62.246 61.300 -0.151 0.000 1.368 327 I CB -1.321 36.482 38.000 -0.329 0.000 1.058 327 I HN 0.099 nan 8.210 nan 0.000 0.410 328 Y N 1.169 121.235 120.300 -0.390 0.000 2.145 328 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 328 Y C 2.759 178.200 175.900 -0.766 0.000 1.145 328 Y CA 1.065 58.760 58.100 -0.675 0.000 1.148 328 Y CB -0.232 37.510 38.460 -1.196 0.000 0.981 328 Y HN 0.163 nan 8.280 nan 0.000 0.507 329 E N 0.400 120.268 120.200 -0.553 0.000 2.058 329 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 329 E C 2.215 178.666 176.600 -0.248 0.000 0.997 329 E CA 1.163 57.384 56.400 -0.298 0.000 0.801 329 E CB -0.247 29.391 29.700 -0.103 0.000 0.746 329 E HN 0.497 nan 8.360 nan 0.000 0.450 330 R N 0.233 120.606 120.500 -0.211 0.000 2.081 330 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 330 R C 2.383 178.348 176.300 -0.559 0.000 1.131 330 R CA 1.050 57.028 56.100 -0.203 0.000 0.960 330 R CB -0.378 29.955 30.300 0.055 0.000 0.856 330 R HN 0.097 nan 8.270 nan 0.000 0.436 331 A N 2.221 124.492 122.820 -0.915 0.000 1.849 331 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 331 A C 2.196 179.324 177.584 -0.761 0.000 1.202 331 A CA 1.990 53.176 52.037 -1.419 0.000 0.629 331 A CB -0.786 17.597 19.000 -1.029 0.000 0.834 331 A HN 0.498 nan 8.150 nan 0.000 0.447 332 I N -3.761 116.507 120.570 -0.504 0.000 3.111 332 I HA 0.046 4.216 4.170 -0.000 0.000 0.272 332 I C 1.471 177.460 176.117 -0.213 0.000 1.268 332 I CA 1.513 62.609 61.300 -0.340 0.000 1.467 332 I CB -0.036 37.630 38.000 -0.556 0.000 1.087 332 I HN 0.069 nan 8.210 nan 0.000 0.467 333 S N 0.388 115.951 115.700 -0.228 0.000 2.593 333 S HA 0.089 4.559 4.470 -0.000 0.000 0.217 333 S C 1.195 175.730 174.600 -0.109 0.000 0.966 333 S CA 0.881 59.005 58.200 -0.127 0.000 0.914 333 S CB -0.182 62.957 63.200 -0.101 0.000 0.776 333 S HN 0.848 nan 8.310 nan 0.000 0.523 334 T N -1.754 112.707 114.554 -0.154 0.000 3.442 334 T HA 0.259 4.609 4.350 -0.000 0.000 0.135 334 T C 1.278 175.923 174.700 -0.091 0.000 0.806 334 T CA -0.358 61.682 62.100 -0.099 0.000 0.810 334 T CB -0.537 68.287 68.868 -0.073 0.000 1.131 334 T HN 0.083 nan 8.240 nan 0.000 0.264 335 L N 0.807 121.967 121.223 -0.107 0.000 2.201 335 L HA 0.344 4.684 4.340 -0.000 0.000 0.212 335 L C 0.892 177.721 176.870 -0.068 0.000 1.105 335 L CA 1.103 55.917 54.840 -0.043 0.000 0.775 335 L CB -0.289 41.813 42.059 0.072 0.000 0.913 335 L HN 0.346 nan 8.230 nan 0.000 0.440 336 L N -0.925 120.195 121.223 -0.173 0.000 2.913 336 L HA 0.173 4.513 4.340 -0.000 0.000 0.283 336 L C 1.085 177.904 176.870 -0.085 0.000 1.336 336 L CA -0.206 54.555 54.840 -0.131 0.000 0.815 336 L CB 0.520 42.459 42.059 -0.199 0.000 1.188 336 L HN -0.034 nan 8.230 nan 0.000 0.551 337 K N 0.472 120.845 120.400 -0.045 0.000 2.218 337 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 337 K C 0.991 177.647 176.600 0.094 0.000 1.046 337 K CA 1.346 57.650 56.287 0.029 0.000 0.933 337 K CB 0.058 32.562 32.500 0.007 0.000 0.728 337 K HN 0.352 nan 8.250 nan 0.000 0.454 338 K N 0.293 120.698 120.400 0.008 0.000 2.478 338 K HA 0.104 4.424 4.320 -0.000 0.000 0.205 338 K C 0.115 176.661 176.600 -0.090 0.000 1.033 338 K CA -0.285 55.960 56.287 -0.071 0.000 1.091 338 K CB 0.297 32.745 32.500 -0.088 0.000 0.844 338 K HN 0.114 nan 8.250 nan 0.000 0.507 342 L N -0.847 120.339 121.223 -0.061 0.000 2.109 342 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 342 L C 2.143 179.007 176.870 -0.009 0.000 1.086 342 L CA 1.659 56.508 54.840 0.015 0.000 0.760 342 L CB -0.445 41.609 42.059 -0.008 0.000 0.910 342 L HN 0.342 nan 8.230 nan 0.000 0.437 343 Y N -0.307 119.906 120.300 -0.145 0.000 2.128 343 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 343 Y C 2.415 178.289 175.900 -0.043 0.000 1.154 343 Y CA 2.045 60.074 58.100 -0.118 0.000 1.149 343 Y CB -0.392 37.943 38.460 -0.208 0.000 0.976 343 Y HN 0.010 nan 8.280 nan 0.000 0.505 344 F N -1.284 118.681 119.950 0.026 0.000 2.171 344 F HA -0.279 4.248 4.527 -0.000 0.000 0.300 344 F C 2.499 178.242 175.800 -0.096 0.000 1.090 344 F CA 0.190 58.170 58.000 -0.034 0.000 1.293 344 F CB -0.466 38.547 39.000 0.022 0.000 1.013 344 F HN 0.089 nan 8.300 nan 0.000 0.486 345 A N -0.102 122.771 122.820 0.089 0.000 1.877 345 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 345 A C 2.016 179.424 177.584 -0.293 0.000 1.186 345 A CA 1.331 53.366 52.037 -0.003 0.000 0.620 345 A CB -1.527 17.548 19.000 0.125 0.000 0.822 345 A HN 0.569 nan 8.150 nan 0.000 0.443 346 Y N 0.237 120.090 120.300 -0.745 0.000 2.128 346 Y HA -0.198 4.352 4.550 -0.000 0.000 0.284 346 Y C 2.756 178.378 175.900 -0.463 0.000 1.154 346 Y CA 0.979 58.515 58.100 -0.940 0.000 1.149 346 Y CB -0.206 37.864 38.460 -0.650 0.000 0.976 346 Y HN 0.393 nan 8.280 nan 0.000 0.505 347 A N 0.588 123.189 122.820 -0.366 0.000 1.865 347 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 347 A C 1.726 179.126 177.584 -0.306 0.000 1.191 347 A CA 2.220 53.923 52.037 -0.558 0.000 0.623 347 A CB -0.996 17.502 19.000 -0.836 0.000 0.826 347 A HN 0.537 nan 8.150 nan 0.000 0.444 348 D N -1.883 118.439 120.400 -0.129 0.000 2.149 348 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 348 D C 1.667 178.000 176.300 0.055 0.000 0.990 348 D CA 1.555 55.553 54.000 -0.003 0.000 0.839 348 D CB -0.445 40.395 40.800 0.067 0.000 0.948 348 D HN 0.587 nan 8.370 nan 0.000 0.460 349 Y N 1.907 122.173 120.300 -0.056 0.000 2.145 349 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 349 Y C 1.970 177.896 175.900 0.044 0.000 1.145 349 Y CA 1.432 59.553 58.100 0.035 0.000 1.148 349 Y CB -0.034 38.474 38.460 0.081 0.000 0.981 349 Y HN -0.107 nan 8.280 nan 0.000 0.507 350 E N 0.197 120.302 120.200 -0.158 0.000 2.204 350 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 350 E C 2.059 178.593 176.600 -0.109 0.000 0.989 350 E CA 1.160 57.432 56.400 -0.213 0.000 0.824 350 E CB -0.227 29.351 29.700 -0.203 0.000 0.756 350 E HN 0.696 nan 8.360 nan 0.000 0.477 351 E N 1.024 121.198 120.200 -0.045 0.000 2.072 351 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 351 E C 2.088 178.785 176.600 0.162 0.000 0.985 351 E CA 1.326 57.830 56.400 0.172 0.000 0.801 351 E CB 0.130 29.919 29.700 0.147 0.000 0.750 351 E HN 0.181 nan 8.360 nan 0.000 0.452 352 S N 0.233 115.952 115.700 0.031 0.000 2.419 352 S HA -0.089 4.381 4.470 -0.000 0.000 0.233 352 S C 1.241 175.809 174.600 -0.055 0.000 1.016 352 S CA 0.338 58.547 58.200 0.014 0.000 0.974 352 S CB -0.214 62.995 63.200 0.015 0.000 0.786 352 S HN 0.097 nan 8.310 nan 0.000 0.492 356 Y N 1.470 121.835 120.300 0.108 0.000 2.207 356 Y HA -0.155 4.395 4.550 -0.000 0.000 0.287 356 Y C 2.010 178.074 175.900 0.272 0.000 1.156 356 Y CA 1.150 59.400 58.100 0.249 0.000 1.182 356 Y CB -0.176 38.477 38.460 0.321 0.000 0.979 356 Y HN 0.328 nan 8.280 nan 0.000 0.521 357 E N 0.110 120.533 120.200 0.372 0.000 2.106 357 E HA -0.175 4.174 4.350 -0.000 0.000 0.192 357 E C 2.135 178.826 176.600 0.151 0.000 0.984 357 E CA 0.998 57.573 56.400 0.292 0.000 0.806 357 E CB -0.161 29.637 29.700 0.162 0.000 0.750 357 E HN 0.228 nan 8.360 nan 0.000 0.458 358 K N 1.407 121.843 120.400 0.059 0.000 2.103 358 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 358 K C 1.986 178.465 176.600 -0.203 0.000 1.048 358 K CA 0.867 57.114 56.287 -0.066 0.000 0.930 358 K CB -0.485 31.967 32.500 -0.080 0.000 0.716 358 K HN -0.046 nan 8.250 nan 0.000 0.444 359 V N 0.926 120.709 119.914 -0.218 0.000 2.244 359 V HA -0.251 3.868 4.120 -0.000 0.000 0.244 359 V C 2.304 178.113 176.094 -0.475 0.000 1.042 359 V CA 1.991 63.970 62.300 -0.536 0.000 1.006 359 V CB -0.712 30.605 31.823 -0.843 0.000 0.641 359 V HN 0.451 nan 8.190 nan 0.000 0.446 360 H N 0.882 119.871 119.070 -0.134 0.000 2.357 360 H HA -0.167 4.389 4.556 -0.000 0.000 0.296 360 H C 2.605 177.870 175.328 -0.106 0.000 1.108 360 H CA 2.203 58.263 56.048 0.020 0.000 1.273 360 H CB -0.386 29.508 29.762 0.220 0.000 1.367 360 H HN 0.627 nan 8.280 nan 0.000 0.498 361 S N 0.039 115.744 115.700 0.008 0.000 2.453 361 S HA -0.030 4.439 4.470 -0.000 0.000 0.231 361 S C 2.286 176.807 174.600 -0.132 0.000 1.005 361 S CA 0.539 58.716 58.200 -0.039 0.000 0.949 361 S CB -0.431 62.752 63.200 -0.029 0.000 0.774 361 S HN 0.285 nan 8.310 nan 0.000 0.510 362 I N 0.055 120.445 120.570 -0.299 0.000 2.193 362 I HA -0.108 4.062 4.170 -0.000 0.000 0.240 362 I C 2.351 178.330 176.117 -0.230 0.000 1.084 362 I CA 1.412 62.499 61.300 -0.355 0.000 1.365 362 I CB -0.446 37.131 38.000 -0.705 0.000 1.064 362 I HN 0.243 nan 8.210 nan 0.000 0.410 363 Y N 0.950 121.045 120.300 -0.341 0.000 2.128 363 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 363 Y C 2.556 178.255 175.900 -0.336 0.000 1.154 363 Y CA 1.266 59.103 58.100 -0.439 0.000 1.149 363 Y CB -0.413 37.418 38.460 -1.049 0.000 0.976 363 Y HN 0.218 nan 8.280 nan 0.000 0.505 364 N N 0.149 118.779 118.700 -0.116 0.000 2.309 364 N HA -0.159 4.581 4.740 -0.000 0.000 0.182 364 N C 1.880 177.380 175.510 -0.016 0.000 1.018 364 N CA 0.879 53.917 53.050 -0.020 0.000 0.876 364 N CB -0.252 38.271 38.487 0.059 0.000 0.972 364 N HN 0.373 nan 8.380 nan 0.000 0.434 365 R N 0.599 121.097 120.500 -0.004 0.000 2.075 365 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 365 R C 2.175 178.460 176.300 -0.026 0.000 1.126 365 R CA 0.781 56.905 56.100 0.041 0.000 0.963 365 R CB -0.262 30.114 30.300 0.126 0.000 0.858 365 R HN 0.061 nan 8.270 nan 0.000 0.435 366 L N 0.972 122.102 121.223 -0.154 0.000 1.994 366 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 366 L C 1.956 178.660 176.870 -0.276 0.000 1.071 366 L CA 1.683 56.221 54.840 -0.502 0.000 0.745 366 L CB -0.507 41.095 42.059 -0.761 0.000 0.892 366 L HN 0.245 nan 8.230 nan 0.000 0.431 367 L N -0.340 120.768 121.223 -0.191 0.000 2.129 367 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 367 L C 2.485 179.315 176.870 -0.067 0.000 1.087 367 L CA 1.185 55.939 54.840 -0.143 0.000 0.757 367 L CB -0.940 41.041 42.059 -0.131 0.000 0.896 367 L HN 0.426 nan 8.230 nan 0.000 0.434 368 A N -0.382 122.409 122.820 -0.049 0.000 2.209 368 A HA 0.040 4.360 4.320 -0.000 0.000 0.212 368 A C 1.200 178.768 177.584 -0.028 0.000 1.158 368 A CA 0.288 52.315 52.037 -0.017 0.000 0.742 368 A CB -0.514 18.486 19.000 -0.000 0.000 0.790 368 A HN 0.307 nan 8.150 nan 0.000 0.472 369 I N 1.052 121.585 120.570 -0.063 0.000 2.347 369 I HA 0.011 4.181 4.170 -0.000 0.000 0.294 369 I C 0.991 177.079 176.117 -0.048 0.000 1.090 369 I CA -0.154 61.109 61.300 -0.061 0.000 1.314 369 I CB 0.751 38.687 38.000 -0.108 0.000 1.423 369 I HN 0.406 nan 8.210 nan 0.000 0.503 370 E N 3.981 124.167 120.200 -0.023 0.000 2.097 370 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 370 E C 0.450 177.042 176.600 -0.012 0.000 1.000 370 E CA 1.266 57.660 56.400 -0.010 0.000 0.804 370 E CB -0.030 29.669 29.700 -0.001 0.000 0.740 370 E HN 0.685 nan 8.360 nan 0.000 0.454 371 D N 1.073 121.461 120.400 -0.021 0.000 2.845 371 D HA 0.143 4.783 4.640 -0.000 0.000 0.235 371 D C 0.077 176.357 176.300 -0.034 0.000 1.158 371 D CA -0.048 53.940 54.000 -0.020 0.000 0.990 371 D CB -0.534 40.255 40.800 -0.017 0.000 1.094 371 D HN 0.114 nan 8.370 nan 0.000 0.486 372 I N -3.360 117.189 120.570 -0.036 0.000 3.102 372 I HA 0.457 4.627 4.170 -0.000 0.000 0.310 372 I C -1.455 174.647 176.117 -0.025 0.000 1.246 372 I CA -1.249 60.020 61.300 -0.052 0.000 0.979 372 I CB 2.207 40.145 38.000 -0.104 0.000 1.267 372 I HN -0.269 nan 8.210 nan 0.000 0.451 373 D N 4.648 125.033 120.400 -0.025 0.000 2.456 373 D HA 0.429 5.069 4.640 -0.000 0.000 0.219 373 D C -1.605 174.701 176.300 0.009 0.000 1.126 373 D CA -2.371 51.633 54.000 0.007 0.000 0.890 373 D CB 1.228 42.030 40.800 0.002 0.000 1.025 373 D HN 0.472 nan 8.370 nan 0.000 0.511 374 P HA -0.129 nan 4.420 nan 0.000 0.228 374 P C 1.013 178.407 177.300 0.156 0.000 1.151 374 P CA 0.589 63.711 63.100 0.037 0.000 0.770 374 P CB 0.247 32.009 31.700 0.104 0.000 0.786 375 T N 1.294 115.946 114.554 0.163 0.000 2.597 375 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 375 T C 1.780 176.535 174.700 0.091 0.000 1.053 375 T CA 1.524 63.711 62.100 0.145 0.000 1.165 375 T CB -0.962 67.902 68.868 -0.006 0.000 0.863 375 T HN 0.077 nan 8.240 nan 0.000 0.427 376 L N 1.074 122.314 121.223 0.029 0.000 2.201 376 L HA 0.009 4.349 4.340 -0.000 0.000 0.212 376 L C 2.403 179.356 176.870 0.139 0.000 1.105 376 L CA 1.144 56.020 54.840 0.061 0.000 0.775 376 L CB -0.552 41.565 42.059 0.097 0.000 0.913 376 L HN 0.112 nan 8.230 nan 0.000 0.440 377 V N -1.251 118.769 119.914 0.176 0.000 2.295 377 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 377 V C 2.205 178.246 176.094 -0.088 0.000 1.049 377 V CA 1.977 64.371 62.300 0.157 0.000 1.024 377 V CB -0.962 30.858 31.823 -0.004 0.000 0.648 377 V HN 0.410 nan 8.190 nan 0.000 0.447 378 Y N -0.218 120.106 120.300 0.039 0.000 2.207 378 Y HA -0.195 4.355 4.550 -0.000 0.000 0.287 378 Y C 2.348 178.202 175.900 -0.077 0.000 1.156 378 Y CA 1.682 59.791 58.100 0.015 0.000 1.182 378 Y CB -0.365 38.108 38.460 0.022 0.000 0.979 378 Y HN 0.168 nan 8.280 nan 0.000 0.521 379 I N -0.495 120.102 120.570 0.046 0.000 2.142 379 I HA -0.339 3.830 4.170 -0.000 0.000 0.240 379 I C 2.330 178.346 176.117 -0.168 0.000 1.078 379 I CA 1.126 62.390 61.300 -0.061 0.000 1.343 379 I CB -0.397 37.567 38.000 -0.060 0.000 1.046 379 I HN 0.257 nan 8.210 nan 0.000 0.405 380 Q N 0.157 119.774 119.800 -0.305 0.000 2.061 380 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 380 Q C 1.121 176.856 176.000 -0.442 0.000 0.984 380 Q CA 1.203 56.731 55.803 -0.459 0.000 0.846 380 Q CB -0.688 27.491 28.738 -0.931 0.000 0.902 380 Q HN 0.530 nan 8.270 nan 0.000 0.421 384 F N 2.637 122.489 119.950 -0.162 0.000 2.094 384 F HA 0.109 4.636 4.527 -0.000 0.000 0.291 384 F C 2.114 177.811 175.800 -0.172 0.000 1.109 384 F CA 1.808 59.726 58.000 -0.136 0.000 1.221 384 F CB -0.456 38.512 39.000 -0.052 0.000 1.014 384 F HN -0.008 nan 8.300 nan 0.000 0.473 385 A N 1.643 124.141 122.820 -0.536 0.000 1.884 385 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 385 A C 2.534 179.831 177.584 -0.478 0.000 1.197 385 A CA 2.244 53.910 52.037 -0.618 0.000 0.637 385 A CB -1.178 17.647 19.000 -0.292 0.000 0.827 385 A HN 0.537 nan 8.150 nan 0.000 0.450 386 R N -0.574 119.738 120.500 -0.314 0.000 2.070 386 R HA -0.165 4.175 4.340 -0.000 0.000 0.233 386 R C 2.477 178.635 176.300 -0.237 0.000 1.137 386 R CA 1.870 57.834 56.100 -0.227 0.000 0.945 386 R CB -0.393 29.806 30.300 -0.170 0.000 0.845 386 R HN 0.574 nan 8.270 nan 0.000 0.430 387 R N -0.424 119.925 120.500 -0.252 0.000 2.105 387 R HA -0.122 4.218 4.340 -0.000 0.000 0.239 387 R C 1.728 177.874 176.300 -0.257 0.000 1.135 387 R CA 1.859 57.836 56.100 -0.206 0.000 0.967 387 R CB -0.100 30.109 30.300 -0.151 0.000 0.861 387 R HN 0.342 nan 8.270 nan 0.000 0.442 388 A N -0.772 121.757 122.820 -0.484 0.000 2.229 388 A HA 0.132 4.452 4.320 -0.000 0.000 0.211 388 A C 0.891 178.236 177.584 -0.399 0.000 1.193 388 A CA 0.089 51.799 52.037 -0.546 0.000 0.879 388 A CB 0.498 18.781 19.000 -1.195 0.000 0.911 388 A HN 0.390 nan 8.150 nan 0.000 0.492 389 E N -0.781 119.188 120.200 -0.384 0.000 2.676 389 E HA 0.406 4.756 4.350 -0.000 0.000 0.222 389 E C 0.528 177.045 176.600 -0.139 0.000 0.968 389 E CA 0.095 56.375 56.400 -0.200 0.000 1.090 389 E CB 0.936 30.530 29.700 -0.178 0.000 1.066 389 E HN 0.641 nan 8.360 nan 0.000 0.496 390 G N 1.727 110.433 108.800 -0.157 0.000 2.712 390 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.683 390 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.683 390 G C 0.549 175.381 174.900 -0.114 0.000 1.320 390 G CA -0.520 44.513 45.100 -0.112 0.000 0.847 390 G HN 0.007 nan 8.290 nan 0.000 0.553 391 I N 0.418 120.934 120.570 -0.089 0.000 2.087 391 I HA -0.221 3.949 4.170 -0.000 0.000 0.240 391 I C 2.813 178.882 176.117 -0.079 0.000 1.054 391 I CA 2.654 63.904 61.300 -0.084 0.000 1.311 391 I CB -1.343 36.619 38.000 -0.064 0.000 1.024 391 I HN 0.745 nan 8.210 nan 0.000 0.402 392 K N 0.501 120.863 120.400 -0.064 0.000 2.127 392 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 392 K C 2.413 178.974 176.600 -0.066 0.000 1.047 392 K CA 1.866 58.120 56.287 -0.055 0.000 0.927 392 K CB -0.309 32.165 32.500 -0.043 0.000 0.716 392 K HN 0.201 nan 8.250 nan 0.000 0.450 393 S N -0.037 115.613 115.700 -0.083 0.000 2.356 393 S HA -0.107 4.362 4.470 -0.000 0.000 0.223 393 S C 2.118 176.643 174.600 -0.125 0.000 1.032 393 S CA 1.479 59.623 58.200 -0.093 0.000 1.005 393 S CB -0.597 62.531 63.200 -0.119 0.000 0.867 393 S HN 0.507 nan 8.310 nan 0.000 0.449 394 G N 2.189 110.903 108.800 -0.144 0.000 2.446 394 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.217 394 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.217 394 G C 0.911 175.752 174.900 -0.098 0.000 1.168 394 G CA 0.277 45.286 45.100 -0.152 0.000 0.771 394 G HN 0.487 nan 8.290 nan 0.000 0.551 398 F N 3.448 123.260 119.950 -0.230 0.000 2.069 398 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 398 F C 2.554 178.180 175.800 -0.291 0.000 1.113 398 F CA 2.548 60.386 58.000 -0.269 0.000 1.214 398 F CB 0.241 39.084 39.000 -0.262 0.000 0.978 398 F HN -0.017 nan 8.300 nan 0.000 0.474 399 K N 0.862 121.056 120.400 -0.342 0.000 2.103 399 K HA -0.275 4.045 4.320 -0.000 0.000 0.207 399 K C 2.194 178.591 176.600 -0.339 0.000 1.048 399 K CA 1.765 57.796 56.287 -0.426 0.000 0.930 399 K CB -0.261 32.093 32.500 -0.244 0.000 0.716 399 K HN 0.229 nan 8.250 nan 0.000 0.444 400 K N -0.329 119.937 120.400 -0.223 0.000 2.211 400 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 400 K C 1.843 178.244 176.600 -0.331 0.000 1.050 400 K CA 1.011 57.213 56.287 -0.140 0.000 0.945 400 K CB -0.034 32.484 32.500 0.031 0.000 0.732 400 K HN 0.269 nan 8.250 nan 0.000 0.451 401 A N 1.171 123.634 122.820 -0.595 0.000 1.898 401 A HA -0.086 4.234 4.320 -0.000 0.000 0.214 401 A C 1.925 179.121 177.584 -0.647 0.000 1.183 401 A CA 0.861 52.234 52.037 -1.107 0.000 0.622 401 A CB -0.257 18.210 19.000 -0.889 0.000 0.824 401 A HN 0.243 nan 8.150 nan 0.000 0.444 402 R N 0.044 120.191 120.500 -0.589 0.000 2.148 402 R HA -0.093 4.247 4.340 -0.000 0.000 0.227 402 R C 1.420 177.573 176.300 -0.246 0.000 1.103 402 R CA 1.410 57.254 56.100 -0.428 0.000 0.983 402 R CB -0.238 29.708 30.300 -0.590 0.000 0.874 402 R HN 0.641 nan 8.270 nan 0.000 0.451 403 E N 0.549 120.596 120.200 -0.255 0.000 2.502 403 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 403 E C -0.137 176.406 176.600 -0.096 0.000 1.062 403 E CA 0.010 56.320 56.400 -0.150 0.000 0.867 403 E CB 0.149 29.769 29.700 -0.133 0.000 0.888 403 E HN 0.130 nan 8.360 nan 0.000 0.510 404 D N 0.126 120.454 120.400 -0.121 0.000 2.317 404 D HA 0.166 4.806 4.640 -0.000 0.000 0.234 404 D C 0.761 177.062 176.300 0.001 0.000 1.112 404 D CA -0.220 53.764 54.000 -0.027 0.000 0.840 404 D CB 1.378 42.193 40.800 0.025 0.000 1.078 404 D HN 0.000 nan 8.370 nan 0.000 0.486 405 A N 4.948 127.781 122.820 0.022 0.000 2.032 405 A HA -0.211 4.108 4.320 -0.000 0.000 0.221 405 A C 1.978 179.601 177.584 0.066 0.000 1.165 405 A CA 1.233 53.291 52.037 0.035 0.000 0.645 405 A CB -0.185 18.831 19.000 0.027 0.000 0.807 405 A HN 0.678 nan 8.150 nan 0.000 0.453 406 R N -0.418 120.131 120.500 0.082 0.000 2.153 406 R HA 0.016 4.356 4.340 -0.000 0.000 0.218 406 R C 0.260 176.636 176.300 0.126 0.000 1.072 406 R CA 0.730 56.891 56.100 0.101 0.000 0.990 406 R CB -0.558 29.804 30.300 0.103 0.000 0.889 406 R HN 0.417 nan 8.270 nan 0.000 0.452 407 T N 1.965 116.594 114.554 0.126 0.000 2.939 407 T HA 0.044 4.394 4.350 -0.000 0.000 0.319 407 T C 0.498 175.300 174.700 0.170 0.000 1.082 407 T CA 0.367 62.545 62.100 0.129 0.000 1.133 407 T CB 0.726 69.600 68.868 0.010 0.000 1.019 407 T HN 0.193 nan 8.240 nan 0.000 0.548 408 R N 0.523 121.111 120.500 0.147 0.000 2.893 408 R HA 0.335 4.674 4.340 -0.000 0.000 0.245 408 R C 1.941 178.190 176.300 -0.086 0.000 1.192 408 R CA -1.013 55.140 56.100 0.087 0.000 1.077 408 R CB 0.345 30.726 30.300 0.134 0.000 1.253 408 R HN 0.876 nan 8.270 nan 0.000 0.505 409 H N 0.707 119.392 119.070 -0.642 0.000 2.457 409 H HA -0.149 4.407 4.556 -0.000 0.000 0.297 409 H C 0.907 176.212 175.328 -0.038 0.000 1.092 409 H CA 1.958 57.533 56.048 -0.788 0.000 1.309 409 H CB -0.155 28.882 29.762 -1.209 0.000 1.382 409 H HN 0.632 nan 8.280 nan 0.000 0.535 410 H N 0.439 119.065 119.070 -0.740 0.000 2.426 410 H HA -0.070 4.486 4.556 -0.000 0.000 0.298 410 H C 2.589 177.875 175.328 -0.071 0.000 1.107 410 H CA 1.178 57.024 56.048 -0.337 0.000 1.298 410 H CB -0.453 29.131 29.762 -0.295 0.000 1.377 410 H HN 0.213 nan 8.280 nan 0.000 0.519 411 V N 0.139 120.124 119.914 0.118 0.000 2.490 411 V HA -0.278 3.842 4.120 -0.000 0.000 0.250 411 V C 1.543 177.604 176.094 -0.055 0.000 1.061 411 V CA 1.607 63.935 62.300 0.046 0.000 1.064 411 V CB -0.449 31.416 31.823 0.069 0.000 0.670 411 V HN 0.409 nan 8.190 nan 0.000 0.461 412 Y N -0.618 119.731 120.300 0.082 0.000 2.163 412 Y HA -0.162 4.387 4.550 -0.000 0.000 0.288 412 Y C 2.397 178.151 175.900 -0.245 0.000 1.136 412 Y CA 1.834 59.944 58.100 0.017 0.000 1.147 412 Y CB -0.784 37.822 38.460 0.245 0.000 0.987 412 Y HN 0.068 nan 8.280 nan 0.000 0.509 413 V N -0.610 119.370 119.914 0.109 0.000 2.252 413 V HA -0.366 3.754 4.120 -0.000 0.000 0.249 413 V C 2.249 178.206 176.094 -0.228 0.000 1.056 413 V CA 2.501 64.756 62.300 -0.074 0.000 1.022 413 V CB -1.249 30.661 31.823 0.145 0.000 0.641 413 V HN 0.434 nan 8.190 nan 0.000 0.445 414 T N 0.246 114.707 114.554 -0.156 0.000 2.665 414 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 414 T C 2.038 176.532 174.700 -0.344 0.000 1.035 414 T CA 1.899 63.884 62.100 -0.191 0.000 1.151 414 T CB -0.515 68.262 68.868 -0.151 0.000 0.862 414 T HN 0.603 nan 8.240 nan 0.000 0.438 415 A N 1.493 123.958 122.820 -0.592 0.000 1.858 415 A HA 0.119 4.439 4.320 -0.000 0.000 0.216 415 A C 2.683 179.896 177.584 -0.618 0.000 1.190 415 A CA 2.058 53.597 52.037 -0.829 0.000 0.617 415 A CB -1.327 16.529 19.000 -1.906 0.000 0.827 415 A HN 0.516 nan 8.150 nan 0.000 0.443 416 A N -0.114 122.282 122.820 -0.707 0.000 1.873 416 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 416 A C 1.454 178.732 177.584 -0.509 0.000 1.193 416 A CA 1.222 52.802 52.037 -0.762 0.000 0.629 416 A CB -0.882 17.147 19.000 -1.618 0.000 0.826 416 A HN 0.493 nan 8.150 nan 0.000 0.447 420 Y N 1.021 121.222 120.300 -0.165 0.000 2.184 420 Y HA -0.097 4.453 4.550 -0.000 0.000 0.290 420 Y C 2.075 177.843 175.900 -0.220 0.000 1.129 420 Y CA 1.969 59.953 58.100 -0.194 0.000 1.144 420 Y CB -0.288 37.994 38.460 -0.298 0.000 0.995 420 Y HN 0.044 nan 8.280 nan 0.000 0.513 421 Y N -1.496 118.727 120.300 -0.129 0.000 2.243 421 Y HA -0.155 4.395 4.550 -0.000 0.000 0.293 421 Y C 2.673 178.473 175.900 -0.166 0.000 1.124 421 Y CA 1.457 59.437 58.100 -0.200 0.000 1.159 421 Y CB -0.570 37.857 38.460 -0.055 0.000 1.008 421 Y HN 0.177 nan 8.280 nan 0.000 0.527 422 C N -1.830 117.487 119.300 0.029 0.000 2.568 422 C HA -0.002 4.458 4.460 -0.000 0.000 0.284 422 C C 2.616 177.575 174.990 -0.052 0.000 1.338 422 C CA 0.917 59.925 59.018 -0.017 0.000 1.724 422 C CB -0.783 26.943 27.740 -0.024 0.000 2.131 422 C HN 0.355 nan 8.230 nan 0.000 0.513 423 S N 0.533 116.198 115.700 -0.059 0.000 2.522 423 S HA -0.024 4.446 4.470 -0.000 0.000 0.227 423 S C 0.576 175.136 174.600 -0.067 0.000 0.986 423 S CA 0.555 58.722 58.200 -0.055 0.000 0.929 423 S CB -0.154 63.019 63.200 -0.046 0.000 0.769 423 S HN 0.514 nan 8.310 nan 0.000 0.529 424 K N 1.667 121.994 120.400 -0.122 0.000 3.035 424 K HA -0.179 4.141 4.320 -0.000 0.000 0.262 424 K C -0.800 175.760 176.600 -0.067 0.000 1.024 424 K CA 0.665 56.851 56.287 -0.169 0.000 0.748 424 K CB -1.872 30.555 32.500 -0.122 0.000 1.247 424 K HN 0.456 nan 8.250 nan 0.000 0.482 425 D N 0.654 121.049 120.400 -0.008 0.000 2.446 425 D HA 0.226 4.866 4.640 -0.000 0.000 0.251 425 D C 0.840 177.234 176.300 0.156 0.000 1.137 425 D CA -0.502 53.534 54.000 0.060 0.000 0.890 425 D CB 0.679 41.497 40.800 0.030 0.000 1.071 425 D HN 0.004 nan 8.370 nan 0.000 0.528 426 K N 1.026 121.564 120.400 0.230 0.000 2.103 426 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 426 K C 1.828 178.586 176.600 0.264 0.000 1.048 426 K CA 1.047 57.527 56.287 0.322 0.000 0.930 426 K CB 0.043 32.705 32.500 0.269 0.000 0.716 426 K HN 0.292 nan 8.250 nan 0.000 0.444 427 S N 0.807 116.616 115.700 0.181 0.000 2.365 427 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 427 S C 2.016 176.741 174.600 0.209 0.000 1.039 427 S CA 1.541 59.849 58.200 0.179 0.000 1.033 427 S CB -0.203 63.064 63.200 0.112 0.000 0.887 427 S HN 0.110 nan 8.310 nan 0.000 0.447 428 V N 2.018 122.010 119.914 0.131 0.000 2.488 428 V HA 0.056 4.176 4.120 -0.000 0.000 0.246 428 V C 2.921 179.038 176.094 0.039 0.000 1.046 428 V CA 1.312 63.657 62.300 0.076 0.000 1.053 428 V CB -1.392 30.447 31.823 0.026 0.000 0.679 428 V HN 0.621 nan 8.190 nan 0.000 0.458 429 A N 0.253 123.101 122.820 0.047 0.000 1.865 429 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 429 A C 2.124 179.737 177.584 0.048 0.000 1.191 429 A CA 2.247 54.236 52.037 -0.080 0.000 0.623 429 A CB -0.810 18.132 19.000 -0.096 0.000 0.826 429 A HN 0.526 nan 8.150 nan 0.000 0.444 430 F N 0.879 120.903 119.950 0.123 0.000 2.126 430 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 430 F C 2.119 177.991 175.800 0.120 0.000 1.096 430 F CA 2.140 60.262 58.000 0.204 0.000 1.255 430 F CB -0.206 38.916 39.000 0.203 0.000 0.997 430 F HN 0.160 nan 8.300 nan 0.000 0.479 431 K N 0.368 120.762 120.400 -0.010 0.000 2.026 431 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 431 K C 2.113 178.635 176.600 -0.129 0.000 1.048 431 K CA 2.124 58.343 56.287 -0.113 0.000 0.929 431 K CB -0.407 32.114 32.500 0.034 0.000 0.713 431 K HN 0.349 nan 8.250 nan 0.000 0.439 432 I N 0.095 120.614 120.570 -0.085 0.000 2.252 432 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 432 I C 2.150 178.244 176.117 -0.039 0.000 1.102 432 I CA 1.359 62.645 61.300 -0.023 0.000 1.385 432 I CB -0.342 37.582 38.000 -0.128 0.000 1.064 432 I HN 0.062 nan 8.210 nan 0.000 0.414 433 F N 1.208 120.995 119.950 -0.272 0.000 2.134 433 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 433 F C 2.744 178.227 175.800 -0.530 0.000 1.097 433 F CA 0.983 58.669 58.000 -0.523 0.000 1.264 433 F CB -0.079 38.237 39.000 -1.140 0.000 1.001 433 F HN 0.025 nan 8.300 nan 0.000 0.479 434 E N 0.161 120.139 120.200 -0.369 0.000 2.085 434 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 434 E C 2.134 178.641 176.600 -0.155 0.000 0.994 434 E CA 0.922 57.138 56.400 -0.306 0.000 0.801 434 E CB -0.717 28.653 29.700 -0.549 0.000 0.743 434 E HN 0.298 nan 8.360 nan 0.000 0.453 435 L N 0.440 121.595 121.223 -0.114 0.000 2.046 435 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 435 L C 2.152 178.897 176.870 -0.209 0.000 1.077 435 L CA 2.239 57.036 54.840 -0.071 0.000 0.747 435 L CB -0.903 41.197 42.059 0.067 0.000 0.896 435 L HN 0.133 nan 8.230 nan 0.000 0.432 436 G N -0.867 107.783 108.800 -0.249 0.000 2.421 436 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.217 436 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.217 436 G C 1.512 176.035 174.900 -0.628 0.000 1.143 436 G CA 0.702 45.337 45.100 -0.775 0.000 0.784 436 G HN 0.382 nan 8.290 nan 0.000 0.541 437 L N 0.585 121.700 121.223 -0.179 0.000 2.265 437 L HA 0.150 4.489 4.340 -0.000 0.000 0.215 437 L C 2.487 179.269 176.870 -0.146 0.000 1.117 437 L CA 1.723 56.562 54.840 -0.001 0.000 0.782 437 L CB -0.420 41.762 42.059 0.204 0.000 0.914 437 L HN 0.164 nan 8.230 nan 0.000 0.441 438 K N 0.565 120.835 120.400 -0.218 0.000 2.057 438 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 438 K C 1.910 178.325 176.600 -0.309 0.000 1.049 438 K CA 1.923 58.081 56.287 -0.215 0.000 0.931 438 K CB -0.045 32.336 32.500 -0.199 0.000 0.714 438 K HN 0.574 nan 8.250 nan 0.000 0.440 439 K N -2.050 118.035 120.400 -0.526 0.000 2.373 439 K HA 0.040 4.360 4.320 -0.000 0.000 0.200 439 K C -0.014 176.080 176.600 -0.844 0.000 1.054 439 K CA 0.106 55.976 56.287 -0.694 0.000 1.065 439 K CB 0.409 32.387 32.500 -0.870 0.000 0.886 439 K HN 0.104 nan 8.250 nan 0.000 0.546 440 Y N 0.453 120.512 120.300 -0.400 0.000 2.698 440 Y HA 0.325 4.875 4.550 -0.000 0.000 0.261 440 Y C 1.595 177.356 175.900 -0.232 0.000 1.104 440 Y CA -0.882 56.991 58.100 -0.378 0.000 1.145 440 Y CB 1.373 39.445 38.460 -0.646 0.000 1.191 440 Y HN 0.184 nan 8.280 nan 0.000 0.564 441 G N 0.196 108.961 108.800 -0.059 0.000 2.559 441 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 441 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 441 G C 0.967 175.873 174.900 0.010 0.000 1.126 441 G CA 1.011 46.117 45.100 0.009 0.000 0.778 441 G HN 0.453 nan 8.290 nan 0.000 0.543 442 D N -0.036 120.365 120.400 0.001 0.000 2.342 442 D HA 0.063 4.703 4.640 -0.000 0.000 0.221 442 D C 0.390 176.699 176.300 0.015 0.000 1.101 442 D CA -0.356 53.647 54.000 0.006 0.000 0.837 442 D CB 0.146 40.946 40.800 0.000 0.000 0.938 442 D HN 0.105 nan 8.370 nan 0.000 0.508 443 I N 2.424 123.001 120.570 0.012 0.000 2.359 443 I HA 0.170 4.340 4.170 -0.000 0.000 0.284 443 I C -1.567 174.521 176.117 -0.048 0.000 1.018 443 I CA -2.492 58.784 61.300 -0.040 0.000 1.173 443 I CB 1.457 39.362 38.000 -0.158 0.000 1.326 443 I HN -0.281 nan 8.210 nan 0.000 0.462 444 P HA -0.194 nan 4.420 nan 0.000 0.216 444 P C 1.000 178.270 177.300 -0.051 0.000 1.150 444 P CA 1.633 64.720 63.100 -0.021 0.000 0.843 444 P CB 0.303 32.012 31.700 0.016 0.000 0.787 445 E N -0.593 119.559 120.200 -0.080 0.000 2.150 445 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 445 E C 2.255 178.772 176.600 -0.137 0.000 0.985 445 E CA 1.003 57.359 56.400 -0.073 0.000 0.814 445 E CB -1.440 28.258 29.700 -0.005 0.000 0.752 445 E HN 0.352 nan 8.360 nan 0.000 0.466 446 Y N 2.465 122.502 120.300 -0.439 0.000 2.153 446 Y HA -0.163 4.387 4.550 -0.000 0.000 0.289 446 Y C 2.433 178.288 175.900 -0.074 0.000 1.127 446 Y CA 1.331 59.249 58.100 -0.304 0.000 1.131 446 Y CB -0.310 37.876 38.460 -0.457 0.000 0.995 446 Y HN -0.179 nan 8.280 nan 0.000 0.505 447 V N 0.816 120.714 119.914 -0.028 0.000 2.324 447 V HA -0.361 3.759 4.120 -0.000 0.000 0.250 447 V C 2.503 178.471 176.094 -0.210 0.000 1.060 447 V CA 2.205 64.460 62.300 -0.076 0.000 1.042 447 V CB -0.890 30.916 31.823 -0.029 0.000 0.650 447 V HN 0.474 nan 8.190 nan 0.000 0.450 448 L N -0.227 120.902 121.223 -0.157 0.000 2.046 448 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 448 L C 2.705 179.478 176.870 -0.163 0.000 1.077 448 L CA 1.528 56.282 54.840 -0.143 0.000 0.747 448 L CB -0.717 41.308 42.059 -0.056 0.000 0.896 448 L HN 0.370 nan 8.230 nan 0.000 0.432 449 A N -0.818 121.906 122.820 -0.161 0.000 1.908 449 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 449 A C 2.232 179.676 177.584 -0.233 0.000 1.181 449 A CA 1.740 53.708 52.037 -0.115 0.000 0.627 449 A CB -0.886 18.074 19.000 -0.067 0.000 0.818 449 A HN 0.464 nan 8.150 nan 0.000 0.445 450 Y N 0.858 120.736 120.300 -0.702 0.000 2.133 450 Y HA -0.163 4.387 4.550 -0.000 0.000 0.287 450 Y C 2.176 177.654 175.900 -0.703 0.000 1.134 450 Y CA 0.968 58.399 58.100 -1.116 0.000 1.133 450 Y CB -0.643 37.229 38.460 -0.980 0.000 0.987 450 Y HN 0.236 nan 8.280 nan 0.000 0.502 451 I N 0.834 121.064 120.570 -0.567 0.000 2.145 451 I HA -0.370 3.800 4.170 -0.000 0.000 0.244 451 I C 2.442 178.247 176.117 -0.519 0.000 1.075 451 I CA 2.209 63.070 61.300 -0.732 0.000 1.332 451 I CB -1.321 36.240 38.000 -0.731 0.000 1.033 451 I HN 0.341 nan 8.210 nan 0.000 0.410 452 D N -0.092 120.137 120.400 -0.285 0.000 2.144 452 D HA -0.263 4.377 4.640 -0.000 0.000 0.199 452 D C 2.235 178.538 176.300 0.004 0.000 0.984 452 D CA 1.216 55.155 54.000 -0.101 0.000 0.834 452 D CB -0.021 40.804 40.800 0.041 0.000 0.955 452 D HN 0.419 nan 8.370 nan 0.000 0.465 453 Y N 1.136 121.351 120.300 -0.141 0.000 2.163 453 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 453 Y C 2.108 177.903 175.900 -0.176 0.000 1.136 453 Y CA 1.090 59.128 58.100 -0.104 0.000 1.147 453 Y CB -0.693 37.709 38.460 -0.097 0.000 0.987 453 Y HN -0.030 nan 8.280 nan 0.000 0.509 454 L N -0.035 120.836 121.223 -0.587 0.000 2.093 454 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 454 L C 2.432 178.980 176.870 -0.537 0.000 1.085 454 L CA 2.034 56.475 54.840 -0.664 0.000 0.755 454 L CB -0.893 40.835 42.059 -0.553 0.000 0.904 454 L HN 0.263 nan 8.230 nan 0.000 0.435 455 S N -1.169 114.235 115.700 -0.494 0.000 2.359 455 S HA -0.259 4.210 4.470 -0.000 0.000 0.224 455 S C 1.791 176.184 174.600 -0.344 0.000 1.035 455 S CA 1.703 59.633 58.200 -0.451 0.000 1.018 455 S CB -0.760 62.166 63.200 -0.456 0.000 0.876 455 S HN 0.623 nan 8.310 nan 0.000 0.448 456 H N 0.887 119.830 119.070 -0.212 0.000 2.561 456 H HA 0.169 4.725 4.556 -0.000 0.000 0.278 456 H C 1.576 176.813 175.328 -0.152 0.000 1.014 456 H CA 0.521 56.494 56.048 -0.125 0.000 1.211 456 H CB -0.310 29.411 29.762 -0.068 0.000 1.365 456 H HN 0.249 nan 8.280 nan 0.000 0.594 457 L N -0.153 120.958 121.223 -0.186 0.000 2.465 457 L HA -0.099 4.241 4.340 -0.000 0.000 0.224 457 L C 0.707 177.535 176.870 -0.070 0.000 1.145 457 L CA 0.494 55.236 54.840 -0.162 0.000 0.834 457 L CB -0.251 41.638 42.059 -0.283 0.000 0.944 457 L HN 0.513 nan 8.230 nan 0.000 0.451 458 N N 1.421 120.083 118.700 -0.063 0.000 2.756 458 N HA -0.175 4.564 4.740 -0.000 0.000 0.248 458 N C -0.349 175.166 175.510 0.008 0.000 1.062 458 N CA 0.355 53.404 53.050 -0.001 0.000 0.696 458 N CB -0.377 38.130 38.487 0.034 0.000 0.946 458 N HN 0.605 nan 8.380 nan 0.000 0.548 459 E N -0.349 119.839 120.200 -0.021 0.000 2.437 459 E HA 0.178 4.528 4.350 -0.000 0.000 0.238 459 E C -0.162 176.455 176.600 0.029 0.000 0.969 459 E CA -0.793 55.605 56.400 -0.003 0.000 0.759 459 E CB 0.896 30.570 29.700 -0.043 0.000 1.283 459 E HN 0.067 nan 8.360 nan 0.000 0.416 460 D N 2.636 123.117 120.400 0.135 0.000 2.268 460 D HA -0.293 4.347 4.640 -0.000 0.000 0.189 460 D C 1.183 177.612 176.300 0.215 0.000 1.010 460 D CA 1.987 56.172 54.000 0.310 0.000 0.862 460 D CB -0.227 40.719 40.800 0.245 0.000 0.943 460 D HN 0.414 nan 8.370 nan 0.000 0.451 461 N N 0.298 119.063 118.700 0.109 0.000 2.018 461 N HA -0.131 4.609 4.740 -0.000 0.000 0.196 461 N C 1.395 176.907 175.510 0.004 0.000 1.043 461 N CA 1.288 54.378 53.050 0.067 0.000 0.856 461 N CB -0.330 38.177 38.487 0.033 0.000 1.042 461 N HN 0.154 nan 8.380 nan 0.000 0.423 462 N N -0.254 118.415 118.700 -0.051 0.000 2.137 462 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 462 N C 1.555 176.953 175.510 -0.187 0.000 1.017 462 N CA 1.427 54.408 53.050 -0.116 0.000 0.859 462 N CB -0.837 37.563 38.487 -0.144 0.000 1.002 462 N HN 0.332 nan 8.380 nan 0.000 0.428 463 T N 1.384 115.799 114.554 -0.231 0.000 2.708 463 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 463 T C 1.999 176.508 174.700 -0.319 0.000 1.037 463 T CA 0.890 62.732 62.100 -0.431 0.000 1.146 463 T CB -0.016 68.442 68.868 -0.683 0.000 0.865 463 T HN 0.287 nan 8.240 nan 0.000 0.435 464 R N 0.415 120.875 120.500 -0.067 0.000 2.081 464 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 464 R C 2.537 178.821 176.300 -0.027 0.000 1.131 464 R CA 1.033 57.190 56.100 0.096 0.000 0.960 464 R CB -0.866 29.594 30.300 0.266 0.000 0.856 464 R HN 0.268 nan 8.270 nan 0.000 0.436 465 V N 1.699 121.580 119.914 -0.055 0.000 2.233 465 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 465 V C 2.327 178.331 176.094 -0.149 0.000 1.050 465 V CA 1.795 64.054 62.300 -0.068 0.000 1.010 465 V CB -0.621 31.168 31.823 -0.058 0.000 0.637 465 V HN 0.243 nan 8.190 nan 0.000 0.444 466 L N -0.403 120.665 121.223 -0.259 0.000 2.013 466 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 466 L C 2.191 178.790 176.870 -0.451 0.000 1.073 466 L CA 2.012 56.609 54.840 -0.406 0.000 0.753 466 L CB -0.847 40.823 42.059 -0.649 0.000 0.890 466 L HN 0.262 nan 8.230 nan 0.000 0.432 467 F N -0.128 119.484 119.950 -0.563 0.000 2.069 467 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 467 F C 2.544 177.990 175.800 -0.591 0.000 1.113 467 F CA 1.579 59.121 58.000 -0.762 0.000 1.214 467 F CB -0.209 37.952 39.000 -1.398 0.000 0.978 467 F HN 0.162 nan 8.300 nan 0.000 0.474 468 E N 0.331 120.411 120.200 -0.201 0.000 2.031 468 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 468 E C 2.236 178.789 176.600 -0.078 0.000 0.994 468 E CA 1.219 57.581 56.400 -0.063 0.000 0.800 468 E CB -0.579 29.138 29.700 0.028 0.000 0.752 468 E HN 0.457 nan 8.360 nan 0.000 0.447 469 R N 0.604 121.047 120.500 -0.094 0.000 2.112 469 R HA -0.164 4.175 4.340 -0.000 0.000 0.242 469 R C 2.700 178.944 176.300 -0.093 0.000 1.137 469 R CA 2.059 58.114 56.100 -0.075 0.000 0.944 469 R CB -1.037 29.220 30.300 -0.072 0.000 0.857 469 R HN 0.266 nan 8.270 nan 0.000 0.435 470 V N -0.653 119.167 119.914 -0.156 0.000 2.427 470 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 470 V C 1.968 177.975 176.094 -0.145 0.000 1.051 470 V CA 1.615 63.828 62.300 -0.145 0.000 1.048 470 V CB -0.504 31.195 31.823 -0.207 0.000 0.666 470 V HN 0.230 nan 8.190 nan 0.000 0.456 471 L N 0.103 121.208 121.223 -0.197 0.000 2.179 471 L HA 0.036 4.376 4.340 -0.000 0.000 0.208 471 L C 2.445 179.260 176.870 -0.091 0.000 1.096 471 L CA 1.760 56.455 54.840 -0.243 0.000 0.779 471 L CB -0.290 41.467 42.059 -0.503 0.000 0.922 471 L HN 0.409 nan 8.230 nan 0.000 0.443 472 T N -1.868 112.660 114.554 -0.043 0.000 3.214 472 T HA 0.056 4.406 4.350 -0.000 0.000 0.264 472 T C 1.524 176.230 174.700 0.010 0.000 1.012 472 T CA 0.587 62.700 62.100 0.021 0.000 0.901 472 T CB 0.036 68.939 68.868 0.058 0.000 1.070 472 T HN 0.367 nan 8.240 nan 0.000 0.561 473 S N -0.623 115.070 115.700 -0.011 0.000 2.486 473 S HA 0.368 4.837 4.470 -0.000 0.000 0.220 473 S C 1.919 176.515 174.600 -0.006 0.000 1.011 473 S CA 0.806 59.001 58.200 -0.008 0.000 0.921 473 S CB -0.067 63.122 63.200 -0.018 0.000 0.785 473 S HN 0.758 nan 8.310 nan 0.000 0.517 474 G N 0.443 109.240 108.800 -0.005 0.000 2.176 474 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.232 474 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.232 474 G C 0.939 175.832 174.900 -0.012 0.000 0.986 474 G CA 0.423 45.521 45.100 -0.004 0.000 0.643 474 G HN 0.572 nan 8.290 nan 0.000 0.522 475 S N -0.813 114.876 115.700 -0.018 0.000 2.406 475 S HA 0.253 4.723 4.470 -0.000 0.000 0.224 475 S C 0.860 175.450 174.600 -0.017 0.000 1.030 475 S CA 0.948 59.135 58.200 -0.022 0.000 0.958 475 S CB 0.187 63.370 63.200 -0.029 0.000 0.811 475 S HN 0.780 nan 8.310 nan 0.000 0.489 476 L N 4.011 125.224 121.223 -0.017 0.000 2.260 476 L HA 0.457 4.797 4.340 -0.000 0.000 0.289 476 L C -2.864 174.005 176.870 -0.002 0.000 1.057 476 L CA -2.384 52.449 54.840 -0.012 0.000 0.811 476 L CB 0.184 42.225 42.059 -0.029 0.000 1.184 476 L HN -0.128 nan 8.230 nan 0.000 0.429 477 P HA 0.176 nan 4.420 nan 0.000 0.268 477 P C -2.285 175.022 177.300 0.011 0.000 1.208 477 P CA -0.923 62.181 63.100 0.007 0.000 0.777 477 P CB 0.158 31.867 31.700 0.014 0.000 0.875 478 P HA -0.126 nan 4.420 nan 0.000 0.219 478 P C 0.880 178.118 177.300 -0.104 0.000 1.150 478 P CA 1.279 64.330 63.100 -0.081 0.000 0.814 478 P CB -0.003 31.588 31.700 -0.183 0.000 0.787 479 E N 0.002 120.187 120.200 -0.024 0.000 2.267 479 E HA -0.157 4.193 4.350 -0.000 0.000 0.197 479 E C 1.310 178.034 176.600 0.208 0.000 0.998 479 E CA 1.173 57.638 56.400 0.108 0.000 0.830 479 E CB -0.627 29.125 29.700 0.086 0.000 0.751 479 E HN 0.343 nan 8.360 nan 0.000 0.491 480 K N -0.110 120.379 120.400 0.147 0.000 2.358 480 K HA 0.152 4.472 4.320 -0.000 0.000 0.200 480 K C 1.245 177.946 176.600 0.168 0.000 1.030 480 K CA 0.516 56.892 56.287 0.148 0.000 1.097 480 K CB 0.695 33.246 32.500 0.084 0.000 0.862 480 K HN 0.090 nan 8.250 nan 0.000 0.534 481 S N -0.169 115.666 115.700 0.225 0.000 2.603 481 S HA 0.023 4.492 4.470 -0.000 0.000 0.220 481 S C 1.965 176.815 174.600 0.418 0.000 0.967 481 S CA 0.264 58.587 58.200 0.206 0.000 0.920 481 S CB -0.088 63.187 63.200 0.125 0.000 0.773 481 S HN 0.314 nan 8.310 nan 0.000 0.529 482 G N 2.318 111.460 108.800 0.571 0.000 2.649 482 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.220 482 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.220 482 G C 1.268 176.316 174.900 0.247 0.000 1.189 482 G CA 1.280 46.621 45.100 0.402 0.000 0.777 482 G HN 0.612 nan 8.290 nan 0.000 0.602 483 E N -0.281 120.021 120.200 0.171 0.000 2.285 483 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 483 E C 2.577 179.269 176.600 0.153 0.000 0.997 483 E CA 0.119 56.602 56.400 0.138 0.000 0.845 483 E CB 0.001 29.761 29.700 0.100 0.000 0.782 483 E HN 0.409 nan 8.360 nan 0.000 0.491 484 I N -0.312 120.326 120.570 0.113 0.000 2.252 484 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 484 I C 1.824 178.011 176.117 0.116 0.000 1.102 484 I CA 1.128 62.467 61.300 0.066 0.000 1.385 484 I CB -1.487 36.440 38.000 -0.122 0.000 1.064 484 I HN 0.306 nan 8.210 nan 0.000 0.414 485 W N 1.402 122.827 121.300 0.209 0.000 2.355 485 W HA -0.154 4.506 4.660 -0.000 0.000 0.309 485 W C 2.893 179.478 176.519 0.111 0.000 1.206 485 W CA 1.473 58.929 57.345 0.185 0.000 1.284 485 W CB -0.388 29.184 29.460 0.187 0.000 1.145 485 W HN 0.090 nan 8.180 nan 0.000 0.502 486 A N 0.657 123.668 122.820 0.317 0.000 1.873 486 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 486 A C 2.079 179.773 177.584 0.183 0.000 1.193 486 A CA 1.858 54.008 52.037 0.189 0.000 0.629 486 A CB -0.780 18.305 19.000 0.142 0.000 0.826 486 A HN 0.130 nan 8.150 nan 0.000 0.447 487 R N -1.250 119.379 120.500 0.215 0.000 2.083 487 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 487 R C 2.111 178.524 176.300 0.189 0.000 1.137 487 R CA 1.527 57.784 56.100 0.261 0.000 0.951 487 R CB -1.360 29.165 30.300 0.374 0.000 0.851 487 R HN 0.735 nan 8.270 nan 0.000 0.434 488 F N 1.042 120.797 119.950 -0.325 0.000 2.091 488 F HA -0.299 4.228 4.527 -0.000 0.000 0.299 488 F C 2.304 177.935 175.800 -0.282 0.000 1.103 488 F CA 0.792 58.235 58.000 -0.929 0.000 1.228 488 F CB -0.059 38.476 39.000 -0.774 0.000 0.984 488 F HN 0.008 nan 8.300 nan 0.000 0.477 489 L N 1.144 122.396 121.223 0.048 0.000 1.970 489 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 489 L C 2.623 179.485 176.870 -0.013 0.000 1.071 489 L CA 2.193 57.002 54.840 -0.053 0.000 0.751 489 L CB -1.300 40.748 42.059 -0.018 0.000 0.889 489 L HN 0.156 nan 8.230 nan 0.000 0.432 490 A N -0.823 122.037 122.820 0.068 0.000 1.903 490 A HA -0.335 3.985 4.320 -0.000 0.000 0.219 490 A C 2.312 179.958 177.584 0.103 0.000 1.191 490 A CA 2.250 54.343 52.037 0.095 0.000 0.638 490 A CB -1.403 17.689 19.000 0.154 0.000 0.823 490 A HN 0.602 nan 8.150 nan 0.000 0.451 491 F N 0.872 120.847 119.950 0.042 0.000 2.126 491 F HA -0.167 4.359 4.527 -0.000 0.000 0.299 491 F C 2.116 177.934 175.800 0.030 0.000 1.096 491 F CA 2.203 60.242 58.000 0.066 0.000 1.255 491 F CB -0.209 38.876 39.000 0.142 0.000 0.997 491 F HN 0.219 nan 8.300 nan 0.000 0.479 492 E N -0.200 119.854 120.200 -0.245 0.000 2.268 492 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 492 E C 2.454 178.887 176.600 -0.277 0.000 0.995 492 E CA 1.020 57.207 56.400 -0.354 0.000 0.836 492 E CB -0.560 28.978 29.700 -0.270 0.000 0.763 492 E HN 0.450 nan 8.360 nan 0.000 0.491 493 S N 0.845 116.434 115.700 -0.184 0.000 2.371 493 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 493 S C 1.580 176.096 174.600 -0.141 0.000 1.029 493 S CA 0.861 58.983 58.200 -0.130 0.000 0.978 493 S CB 0.023 63.181 63.200 -0.069 0.000 0.833 493 S HN 0.188 nan 8.310 nan 0.000 0.466 494 N N 1.729 120.339 118.700 -0.152 0.000 2.142 494 N HA -0.027 4.713 4.740 -0.000 0.000 0.186 494 N C 1.549 176.959 175.510 -0.166 0.000 1.023 494 N CA 1.790 54.762 53.050 -0.130 0.000 0.852 494 N CB -0.405 38.045 38.487 -0.062 0.000 0.998 494 N HN 0.711 nan 8.380 nan 0.000 0.424 495 I N -3.479 116.922 120.570 -0.282 0.000 4.240 495 I HA 0.453 4.623 4.170 -0.000 0.000 0.331 495 I C 1.012 176.984 176.117 -0.240 0.000 1.381 495 I CA -0.537 60.617 61.300 -0.243 0.000 1.136 495 I CB 0.339 38.196 38.000 -0.238 0.000 1.137 495 I HN -0.154 nan 8.210 nan 0.000 0.411 496 G N 1.244 109.877 108.800 -0.278 0.000 2.574 496 G HA2 0.544 4.504 3.960 -0.000 0.000 0.248 496 G HA3 0.544 4.504 3.960 -0.000 0.000 0.248 496 G C -1.198 173.621 174.900 -0.136 0.000 1.422 496 G CA 0.125 45.103 45.100 -0.204 0.000 1.051 496 G HN 0.411 nan 8.290 nan 0.000 0.560 497 D N -2.203 118.129 120.400 -0.112 0.000 2.493 497 D HA 0.281 4.921 4.640 -0.000 0.000 0.239 497 D C 1.018 177.267 176.300 -0.084 0.000 1.049 497 D CA -0.975 52.975 54.000 -0.084 0.000 1.008 497 D CB 1.315 42.077 40.800 -0.064 0.000 1.398 497 D HN 0.206 nan 8.370 nan 0.000 0.513 498 L N 0.711 121.895 121.223 -0.065 0.000 2.187 498 L HA -0.004 4.336 4.340 -0.000 0.000 0.213 498 L C 1.989 178.818 176.870 -0.067 0.000 1.100 498 L CA 2.321 57.125 54.840 -0.060 0.000 0.765 498 L CB -0.944 41.091 42.059 -0.040 0.000 0.904 498 L HN 0.638 nan 8.230 nan 0.000 0.437 499 A N -1.993 120.789 122.820 -0.064 0.000 1.929 499 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 499 A C 2.388 179.922 177.584 -0.082 0.000 1.176 499 A CA 1.572 53.572 52.037 -0.062 0.000 0.628 499 A CB -0.721 18.250 19.000 -0.048 0.000 0.816 499 A HN 0.465 nan 8.150 nan 0.000 0.444 500 S N -0.013 115.630 115.700 -0.095 0.000 2.356 500 S HA -0.102 4.368 4.470 -0.000 0.000 0.223 500 S C 1.835 176.330 174.600 -0.175 0.000 1.032 500 S CA 1.414 59.538 58.200 -0.128 0.000 1.005 500 S CB -0.478 62.643 63.200 -0.132 0.000 0.867 500 S HN 0.533 nan 8.310 nan 0.000 0.449 501 I N 1.601 122.076 120.570 -0.158 0.000 2.076 501 I HA -0.228 3.942 4.170 -0.000 0.000 0.237 501 I C 2.140 178.162 176.117 -0.158 0.000 1.059 501 I CA 1.336 62.535 61.300 -0.167 0.000 1.317 501 I CB -0.608 37.313 38.000 -0.131 0.000 1.037 501 I HN 0.240 nan 8.210 nan 0.000 0.398 502 L N 0.643 121.792 121.223 -0.124 0.000 2.042 502 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 502 L C 2.686 179.485 176.870 -0.119 0.000 1.076 502 L CA 1.496 56.267 54.840 -0.115 0.000 0.749 502 L CB -0.811 41.196 42.059 -0.088 0.000 0.893 502 L HN 0.317 nan 8.230 nan 0.000 0.432 503 K N 0.609 120.940 120.400 -0.115 0.000 2.009 503 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 503 K C 2.016 178.535 176.600 -0.135 0.000 1.049 503 K CA 1.895 58.119 56.287 -0.105 0.000 0.929 503 K CB -0.095 32.350 32.500 -0.091 0.000 0.714 503 K HN 0.116 nan 8.250 nan 0.000 0.440 504 V N 1.626 121.423 119.914 -0.195 0.000 2.358 504 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 504 V C 2.369 178.334 176.094 -0.215 0.000 1.047 504 V CA 2.158 64.317 62.300 -0.236 0.000 1.035 504 V CB -0.533 31.021 31.823 -0.448 0.000 0.658 504 V HN 0.494 nan 8.190 nan 0.000 0.452 505 E N 0.004 120.092 120.200 -0.186 0.000 2.265 505 E HA -0.272 4.078 4.350 -0.000 0.000 0.196 505 E C 2.177 178.683 176.600 -0.157 0.000 0.996 505 E CA 1.201 57.500 56.400 -0.169 0.000 0.832 505 E CB 0.026 29.633 29.700 -0.155 0.000 0.756 505 E HN 0.571 nan 8.360 nan 0.000 0.491 506 K N 0.099 120.413 120.400 -0.142 0.000 2.098 506 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 506 K C 2.151 178.681 176.600 -0.117 0.000 1.051 506 K CA 0.557 56.798 56.287 -0.077 0.000 0.957 506 K CB 0.183 32.646 32.500 -0.062 0.000 0.738 506 K HN -0.004 nan 8.250 nan 0.000 0.447 507 R N 0.291 120.644 120.500 -0.245 0.000 2.120 507 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 507 R C 2.383 178.239 176.300 -0.741 0.000 1.123 507 R CA 1.183 57.055 56.100 -0.380 0.000 0.975 507 R CB -0.363 29.743 30.300 -0.324 0.000 0.866 507 R HN 0.242 nan 8.270 nan 0.000 0.446 508 R N 0.426 120.381 120.500 -0.908 0.000 2.066 508 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 508 R C 2.141 178.298 176.300 -0.238 0.000 1.131 508 R CA 1.190 56.723 56.100 -0.945 0.000 0.955 508 R CB -0.344 29.586 30.300 -0.616 0.000 0.851 508 R HN 0.119 nan 8.270 nan 0.000 0.432 509 F N 1.803 121.609 119.950 -0.241 0.000 2.161 509 F HA -0.189 4.337 4.527 -0.000 0.000 0.300 509 F C 1.908 177.669 175.800 -0.066 0.000 1.089 509 F CA 2.002 59.952 58.000 -0.083 0.000 1.282 509 F CB -0.551 38.402 39.000 -0.078 0.000 1.010 509 F HN -0.010 nan 8.300 nan 0.000 0.485 510 T N 0.656 115.100 114.554 -0.183 0.000 2.622 510 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 510 T C 2.259 176.782 174.700 -0.294 0.000 1.047 510 T CA 1.812 63.764 62.100 -0.246 0.000 1.159 510 T CB -1.048 67.725 68.868 -0.159 0.000 0.863 510 T HN 0.349 nan 8.240 nan 0.000 0.422 511 A N 0.643 123.261 122.820 -0.336 0.000 2.032 511 A HA -0.016 4.304 4.320 -0.000 0.000 0.221 511 A C 1.313 178.515 177.584 -0.638 0.000 1.165 511 A CA 1.317 53.084 52.037 -0.450 0.000 0.645 511 A CB -0.747 17.949 19.000 -0.506 0.000 0.807 511 A HN 0.564 nan 8.150 nan 0.000 0.453 512 F N -1.485 118.339 119.950 -0.210 0.000 2.855 512 F HA 0.340 4.867 4.527 -0.000 0.000 0.317 512 F C 1.461 177.115 175.800 -0.243 0.000 1.169 512 F CA -0.488 57.430 58.000 -0.136 0.000 1.299 512 F CB 0.089 39.052 39.000 -0.062 0.000 0.962 512 F HN 0.106 nan 8.300 nan 0.000 0.506 513 R N 0.906 121.229 120.500 -0.296 0.000 2.185 513 R HA -0.193 4.147 4.340 -0.000 0.000 0.247 513 R C 1.365 177.536 176.300 -0.216 0.000 1.159 513 R CA 1.965 57.778 56.100 -0.479 0.000 0.988 513 R CB 0.102 30.178 30.300 -0.372 0.000 0.871 513 R HN 0.454 nan 8.270 nan 0.000 0.458 514 E N -0.768 119.387 120.200 -0.074 0.000 2.079 514 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 514 E C 1.697 178.344 176.600 0.078 0.000 0.961 514 E CA 0.479 56.879 56.400 -0.000 0.000 0.823 514 E CB -0.054 29.650 29.700 0.007 0.000 0.789 514 E HN 0.172 nan 8.360 nan 0.000 0.459 515 E N 0.910 121.218 120.200 0.179 0.000 2.012 515 E HA -0.198 4.152 4.350 -0.000 0.000 0.211 515 E C 0.321 177.068 176.600 0.245 0.000 1.029 515 E CA 1.395 57.964 56.400 0.281 0.000 0.867 515 E CB -0.338 29.696 29.700 0.557 0.000 0.790 515 E HN 0.172 nan 8.360 nan 0.000 0.482 516 Y N 0.680 121.045 120.300 0.109 0.000 3.040 516 Y HA 0.286 4.836 4.550 -0.000 0.000 0.392 516 Y C -0.376 175.656 175.900 0.221 0.000 1.105 516 Y CA -0.061 58.119 58.100 0.134 0.000 1.950 516 Y CB -0.434 38.119 38.460 0.154 0.000 2.014 516 Y HN 0.024 nan 8.280 nan 0.000 0.433 517 E N -0.040 120.277 120.200 0.195 0.000 2.133 517 E HA 0.521 4.871 4.350 -0.000 0.000 0.274 517 E C 0.856 177.529 176.600 0.122 0.000 0.930 517 E CA 0.114 56.628 56.400 0.190 0.000 0.770 517 E CB 0.837 30.592 29.700 0.090 0.000 1.104 517 E HN 0.466 nan 8.360 nan 0.000 0.403 518 G N 4.613 113.498 108.800 0.142 0.000 2.157 518 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.239 518 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.239 518 G C 0.298 175.228 174.900 0.049 0.000 0.982 518 G CA 0.364 45.508 45.100 0.074 0.000 0.650 518 G HN 0.477 nan 8.290 nan 0.000 0.527 519 K N -0.302 120.143 120.400 0.075 0.000 3.209 519 K HA 0.286 4.606 4.320 -0.000 0.000 0.202 519 K C 0.846 177.510 176.600 0.107 0.000 1.109 519 K CA -0.183 56.126 56.287 0.035 0.000 0.968 519 K CB 0.669 33.118 32.500 -0.084 0.000 0.732 519 K HN 0.166 nan 8.250 nan 0.000 0.450 520 E N 0.064 120.316 120.200 0.087 0.000 2.153 520 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 520 E C 1.424 178.045 176.600 0.036 0.000 0.988 520 E CA 1.528 57.941 56.400 0.022 0.000 0.811 520 E CB 0.021 29.605 29.700 -0.194 0.000 0.746 520 E HN 0.180 nan 8.360 nan 0.000 0.466 521 T N 0.293 114.865 114.554 0.030 0.000 2.833 521 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 521 T C 1.907 176.653 174.700 0.077 0.000 1.054 521 T CA 1.206 63.326 62.100 0.033 0.000 1.135 521 T CB -0.283 68.598 68.868 0.022 0.000 0.869 521 T HN 0.307 nan 8.240 nan 0.000 0.466 522 A N 1.299 124.195 122.820 0.127 0.000 1.930 522 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 522 A C 2.212 180.040 177.584 0.407 0.000 1.175 522 A CA 1.206 53.388 52.037 0.242 0.000 0.627 522 A CB -0.637 18.437 19.000 0.122 0.000 0.815 522 A HN 0.451 nan 8.150 nan 0.000 0.443 523 L N -0.841 120.628 121.223 0.411 0.000 2.156 523 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 523 L C 2.066 178.979 176.870 0.072 0.000 1.095 523 L CA 1.701 56.707 54.840 0.277 0.000 0.770 523 L CB -0.561 41.603 42.059 0.175 0.000 0.914 523 L HN 0.287 nan 8.230 nan 0.000 0.439 524 L N -1.079 120.158 121.223 0.022 0.000 2.131 524 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 524 L C 2.315 179.096 176.870 -0.147 0.000 1.092 524 L CA 1.642 56.422 54.840 -0.099 0.000 0.759 524 L CB -0.573 41.457 42.059 -0.047 0.000 0.903 524 L HN 0.130 nan 8.230 nan 0.000 0.435 525 V N -0.083 119.799 119.914 -0.053 0.000 2.287 525 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 525 V C 1.948 178.007 176.094 -0.057 0.000 1.053 525 V CA 2.117 64.357 62.300 -0.100 0.000 1.027 525 V CB -0.835 30.731 31.823 -0.428 0.000 0.646 525 V HN 0.478 nan 8.190 nan 0.000 0.447 526 D N -0.637 119.784 120.400 0.035 0.000 2.403 526 D HA -0.153 4.487 4.640 -0.000 0.000 0.227 526 D C 2.135 178.407 176.300 -0.048 0.000 0.995 526 D CA 0.760 54.806 54.000 0.076 0.000 0.928 526 D CB -0.241 40.639 40.800 0.133 0.000 0.887 526 D HN 0.434 nan 8.370 nan 0.000 0.529 527 R N -0.805 119.555 120.500 -0.235 0.000 2.246 527 R HA -0.006 4.334 4.340 -0.000 0.000 0.199 527 R C 1.146 177.208 176.300 -0.397 0.000 0.984 527 R CA 0.550 56.406 56.100 -0.406 0.000 1.015 527 R CB 0.238 30.127 30.300 -0.685 0.000 0.930 527 R HN 0.236 nan 8.270 nan 0.000 0.475 528 Y N 0.096 120.403 120.300 0.012 0.000 2.589 528 Y HA 0.150 4.700 4.550 -0.000 0.000 0.271 528 Y C 0.125 176.040 175.900 0.025 0.000 1.107 528 Y CA -0.899 57.204 58.100 0.006 0.000 1.273 528 Y CB 0.404 38.859 38.460 -0.007 0.000 1.266 528 Y HN -0.098 nan 8.280 nan 0.000 0.504 529 K N 1.063 121.554 120.400 0.151 0.000 2.489 529 K HA 0.163 4.483 4.320 -0.000 0.000 0.278 529 K C -1.020 175.646 176.600 0.110 0.000 1.000 529 K CA 0.217 56.527 56.287 0.039 0.000 1.012 529 K CB 0.565 33.040 32.500 -0.041 0.000 0.903 529 K HN 0.082 nan 8.250 nan 0.000 0.485 533 L N 1.858 122.855 121.223 -0.377 0.000 2.296 533 L HA 0.518 4.858 4.340 -0.000 0.000 0.286 533 L C -1.077 175.579 176.870 -0.356 0.000 1.023 533 L CA -0.737 53.982 54.840 -0.202 0.000 0.812 533 L CB 1.177 43.224 42.059 -0.020 0.000 1.223 533 L HN -0.051 nan 8.230 nan 0.000 0.421 534 Y N 2.708 123.035 120.300 0.044 0.000 2.485 534 Y HA 0.345 4.895 4.550 -0.000 0.000 0.345 534 Y C -1.507 174.396 175.900 0.006 0.000 0.998 534 Y CA -1.649 56.460 58.100 0.015 0.000 1.059 534 Y CB 1.151 39.601 38.460 -0.017 0.000 1.234 534 Y HN 0.453 nan 8.280 nan 0.000 0.461 535 P HA -0.026 nan 4.420 nan 0.000 0.225 535 P C -0.542 176.792 177.300 0.057 0.000 1.148 535 P CA 1.042 64.196 63.100 0.090 0.000 0.779 535 P CB 0.247 32.029 31.700 0.137 0.000 0.780 536 C N -2.099 117.240 119.300 0.065 0.000 3.044 536 C HA 0.557 5.017 4.460 -0.000 0.000 0.315 536 C C 0.534 175.539 174.990 0.025 0.000 1.320 536 C CA -0.676 58.355 59.018 0.022 0.000 1.582 536 C CB 1.510 29.241 27.740 -0.016 0.000 2.039 536 C HN 0.133 nan 8.230 nan 0.000 0.466 537 S N 1.082 116.788 115.700 0.009 0.000 2.624 537 S HA 0.498 4.968 4.470 -0.000 0.000 0.263 537 S C 0.973 175.560 174.600 -0.022 0.000 1.287 537 S CA 0.165 58.370 58.200 0.009 0.000 0.990 537 S CB 0.651 63.857 63.200 0.009 0.000 0.950 537 S HN 1.148 nan 8.310 nan 0.000 0.561 538 A N 1.848 124.655 122.820 -0.021 0.000 1.851 538 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 538 A C 2.515 180.082 177.584 -0.028 0.000 1.195 538 A CA 2.316 54.327 52.037 -0.043 0.000 0.622 538 A CB -1.866 17.120 19.000 -0.023 0.000 0.831 538 A HN 1.303 nan 8.150 nan 0.000 0.444 539 S N -0.268 115.424 115.700 -0.013 0.000 2.370 539 S HA -0.255 4.215 4.470 -0.000 0.000 0.226 539 S C 1.897 176.492 174.600 -0.007 0.000 1.033 539 S CA 1.620 59.815 58.200 -0.007 0.000 1.011 539 S CB -0.586 62.613 63.200 -0.002 0.000 0.852 539 S HN 0.681 nan 8.310 nan 0.000 0.457 540 E N 0.323 120.518 120.200 -0.009 0.000 2.153 540 E HA -0.106 4.243 4.350 -0.000 0.000 0.194 540 E C 1.941 178.534 176.600 -0.012 0.000 0.988 540 E CA 0.916 57.311 56.400 -0.008 0.000 0.811 540 E CB -0.148 29.547 29.700 -0.007 0.000 0.746 540 E HN 0.458 nan 8.360 nan 0.000 0.466 541 L N 1.396 122.604 121.223 -0.025 0.000 2.217 541 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 541 L C 2.117 179.005 176.870 0.030 0.000 1.107 541 L CA 1.664 56.486 54.840 -0.031 0.000 0.783 541 L CB -0.183 41.814 42.059 -0.104 0.000 0.919 541 L HN 0.086 nan 8.230 nan 0.000 0.442 542 K N -1.592 118.816 120.400 0.014 0.000 2.314 542 K HA 0.167 4.487 4.320 -0.000 0.000 0.198 542 K C 1.629 178.236 176.600 0.011 0.000 1.045 542 K CA 0.875 57.173 56.287 0.019 0.000 0.988 542 K CB -0.344 32.156 32.500 0.001 0.000 0.783 542 K HN 0.139 nan 8.250 nan 0.000 0.484 543 A N 1.418 124.242 122.820 0.007 0.000 2.239 543 A HA 0.122 4.442 4.320 -0.000 0.000 0.209 543 A C 1.750 179.337 177.584 0.006 0.000 1.171 543 A CA 0.451 52.489 52.037 0.003 0.000 0.768 543 A CB -0.440 18.560 19.000 0.001 0.000 0.790 543 A HN 0.304 nan 8.150 nan 0.000 0.478 544 L N -1.960 119.273 121.223 0.018 0.000 2.638 544 L HA 0.274 4.614 4.340 -0.000 0.000 0.232 544 L C 1.358 178.239 176.870 0.018 0.000 1.099 544 L CA 0.481 55.335 54.840 0.023 0.000 0.883 544 L CB -0.040 42.043 42.059 0.040 0.000 1.136 544 L HN 0.494 nan 8.230 nan 0.000 0.492 545 G N 0.715 109.524 108.800 0.016 0.000 2.291 545 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.271 545 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.271 545 G C -0.412 174.474 174.900 -0.023 0.000 1.099 545 G CA -0.223 44.862 45.100 -0.026 0.000 0.919 545 G HN 0.289 nan 8.290 nan 0.000 0.496 546 Y N 1.207 121.459 120.300 -0.079 0.000 2.320 546 Y HA 0.606 5.156 4.550 -0.000 0.000 0.334 546 Y C 0.404 176.276 175.900 -0.046 0.000 1.055 546 Y CA -0.979 57.088 58.100 -0.056 0.000 1.143 546 Y CB 0.966 39.404 38.460 -0.037 0.000 1.193 546 Y HN 0.400 nan 8.280 nan 0.000 0.477 547 K N 4.153 124.059 120.400 -0.824 0.000 2.471 547 K HA 0.478 4.798 4.320 -0.000 0.000 0.252 547 K C -2.009 174.153 176.600 -0.730 0.000 0.938 547 K CA -0.977 54.949 56.287 -0.602 0.000 0.796 547 K CB 2.331 34.669 32.500 -0.269 0.000 1.161 547 K HN 0.527 nan 8.250 nan 0.000 0.425 548 D N 2.298 122.403 120.400 -0.491 0.000 2.350 548 D HA 0.262 4.901 4.640 -0.000 0.000 0.245 548 D C 0.300 176.585 176.300 -0.025 0.000 1.036 548 D CA -0.730 53.158 54.000 -0.188 0.000 0.848 548 D CB 1.957 42.811 40.800 0.091 0.000 1.307 548 D HN 0.457 nan 8.370 nan 0.000 0.469 549 V N 0.000 119.930 119.914 0.026 0.000 2.409 549 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 549 V CA 0.000 62.327 62.300 0.046 0.000 1.235 549 V CB 0.000 31.860 31.823 0.062 0.000 1.184 549 V HN 0.000 nan 8.190 nan 0.000 0.556