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 1f3m_1_C DATA FIRST_RESID 249 DATA SEQUENCE SDEEILEKLR SIVSVGDPKK KYTRFEKIGQ GASGTVYTAM DVATGQEVAI DATA SEQUENCE RQMNLQQQPK KELIINEILV MRENKNPNIV NYLDSYLVGD ELWVVMEYLA DATA SEQUENCE GGSLTDVVTE TCMDEGQIAA VCRECLQALE FLHSNQVIHR DIKSDNILLG DATA SEQUENCE MDGSVKLTDF GFCAQITXXX XXXXTMVGTP YWMAPEVVTR KAYGPKVDIW DATA SEQUENCE SLGIMAIEMI EGEPPYLNEN PLRALYLIAT NGTPELQNPE KLSAIFRDFL DATA SEQUENCE NRCLDMDVEK RGSAKELLQH QFLKIAKPLS SLTPLIAAAK EATK 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 249 S HA 0.000 nan 4.470 nan 0.000 0.327 249 S C 0.000 174.598 174.600 -0.003 0.000 1.055 249 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 249 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 250 D N 0.496 120.895 120.400 -0.001 0.000 2.379 250 D HA 0.182 4.827 4.640 0.009 0.000 0.243 250 D C 1.108 177.410 176.300 0.003 0.000 1.088 250 D CA 1.092 55.092 54.000 0.000 0.000 0.925 250 D CB -0.268 40.534 40.800 0.002 0.000 0.888 250 D HN 0.838 nan 8.370 nan 0.000 0.529 251 E N -0.608 119.593 120.200 0.002 0.000 2.201 251 E HA -0.071 4.284 4.350 0.009 0.000 0.193 251 E C 1.750 178.352 176.600 0.003 0.000 0.957 251 E CA 0.244 56.646 56.400 0.003 0.000 0.858 251 E CB 0.205 29.907 29.700 0.003 0.000 0.816 251 E HN 0.580 nan 8.360 nan 0.000 0.475 252 E N 1.006 121.207 120.200 0.001 0.000 2.216 252 E HA -0.099 4.257 4.350 0.009 0.000 0.192 252 E C 2.307 178.908 176.600 0.001 0.000 0.988 252 E CA 0.860 57.260 56.400 0.001 0.000 0.834 252 E CB -0.149 29.550 29.700 -0.002 0.000 0.772 252 E HN 0.502 nan 8.360 nan 0.000 0.479 253 I N -1.098 119.473 120.570 0.001 0.000 2.248 253 I HA -0.281 3.894 4.170 0.009 0.000 0.248 253 I C 1.872 177.995 176.117 0.009 0.000 1.107 253 I CA 1.286 62.587 61.300 0.002 0.000 1.373 253 I CB -0.254 37.747 38.000 0.001 0.000 1.055 253 I HN 0.009 nan 8.210 nan 0.000 0.418 254 L N 0.865 122.095 121.223 0.011 0.000 2.209 254 L HA 0.008 4.353 4.340 0.009 0.000 0.207 254 L C 2.577 179.455 176.870 0.013 0.000 1.094 254 L CA 1.472 56.322 54.840 0.016 0.000 0.790 254 L CB -0.762 41.307 42.059 0.016 0.000 0.932 254 L HN 0.242 nan 8.230 nan 0.000 0.447 255 E N -0.223 119.982 120.200 0.009 0.000 2.031 255 E HA -0.238 4.117 4.350 0.009 0.000 0.193 255 E C 2.065 178.669 176.600 0.007 0.000 0.994 255 E CA 1.218 57.623 56.400 0.007 0.000 0.800 255 E CB -0.067 29.636 29.700 0.004 0.000 0.752 255 E HN 0.438 nan 8.360 nan 0.000 0.447 256 K N 0.813 121.215 120.400 0.005 0.000 1.991 256 K HA -0.170 4.155 4.320 0.009 0.000 0.212 256 K C 2.316 178.921 176.600 0.007 0.000 1.049 256 K CA 1.189 57.478 56.287 0.002 0.000 0.932 256 K CB -0.354 32.145 32.500 -0.001 0.000 0.717 256 K HN 0.062 nan 8.250 nan 0.000 0.441 257 L N 0.845 122.076 121.223 0.014 0.000 1.951 257 L HA -0.265 4.080 4.340 0.009 0.000 0.222 257 L C 2.408 179.291 176.870 0.021 0.000 1.078 257 L CA 1.582 56.436 54.840 0.024 0.000 0.778 257 L CB -0.550 41.530 42.059 0.035 0.000 0.893 257 L HN 0.198 nan 8.230 nan 0.000 0.436 258 R N -0.721 119.791 120.500 0.020 0.000 2.371 258 R HA -0.134 4.211 4.340 0.009 0.000 0.226 258 R C 2.023 178.330 176.300 0.012 0.000 1.132 258 R CA 1.006 57.116 56.100 0.017 0.000 1.027 258 R CB -0.301 30.009 30.300 0.016 0.000 0.848 258 R HN 0.222 nan 8.270 nan 0.000 0.479 259 S N -0.039 115.667 115.700 0.010 0.000 2.540 259 S HA 0.155 4.630 4.470 0.009 0.000 0.218 259 S C 1.248 175.852 174.600 0.007 0.000 0.977 259 S CA -0.300 57.904 58.200 0.008 0.000 0.918 259 S CB 0.295 63.498 63.200 0.005 0.000 0.806 259 S HN 0.459 nan 8.310 nan 0.000 0.496 260 I N -3.022 117.553 120.570 0.008 0.000 4.983 260 I HA 0.433 4.608 4.170 0.009 0.000 0.346 260 I C -0.125 176.002 176.117 0.016 0.000 1.261 260 I CA -0.315 60.992 61.300 0.011 0.000 1.406 260 I CB 0.316 38.316 38.000 -0.000 0.000 1.529 260 I HN -0.158 nan 8.210 nan 0.000 0.524 261 V N 2.688 122.605 119.914 0.006 0.000 2.963 261 V HA 0.177 4.302 4.120 0.009 0.000 0.306 261 V C 0.747 176.793 176.094 -0.080 0.000 1.077 261 V CA 0.258 62.540 62.300 -0.031 0.000 1.124 261 V CB 1.263 33.087 31.823 0.001 0.000 0.987 261 V HN 0.357 nan 8.190 nan 0.000 0.487 262 S N 1.651 117.208 115.700 -0.238 0.000 2.616 262 S HA 0.486 4.961 4.470 0.009 0.000 0.277 262 S C -0.242 174.347 174.600 -0.018 0.000 1.234 262 S CA -0.656 57.425 58.200 -0.199 0.000 1.028 262 S CB 1.621 64.574 63.200 -0.412 0.000 0.988 262 S HN 0.783 nan 8.310 nan 0.000 0.522 263 V N 0.272 120.221 119.914 0.058 0.000 2.530 263 V HA 0.912 5.037 4.120 0.009 0.000 0.282 263 V C 0.573 176.773 176.094 0.177 0.000 1.048 263 V CA 0.186 62.546 62.300 0.101 0.000 0.997 263 V CB -0.179 31.680 31.823 0.059 0.000 0.987 263 V HN 1.268 nan 8.190 nan 0.000 0.477 264 G N 3.839 112.736 108.800 0.161 0.000 2.406 264 G HA2 0.234 4.200 3.960 0.009 0.000 0.680 264 G HA3 0.234 4.200 3.960 0.009 0.000 0.680 264 G C -1.252 173.691 174.900 0.072 0.000 1.338 264 G CA -0.359 44.813 45.100 0.121 0.000 0.941 264 G HN 1.643 nan 8.290 nan 0.000 0.633 265 D N 0.354 120.716 120.400 -0.064 0.000 2.308 265 D HA 0.649 5.294 4.640 0.009 0.000 0.242 265 D C -1.620 174.522 176.300 -0.264 0.000 1.059 265 D CA -1.934 51.946 54.000 -0.200 0.000 0.830 265 D CB 2.338 43.037 40.800 -0.168 0.000 1.161 265 D HN 0.158 nan 8.370 nan 0.000 0.494 266 P HA -0.181 nan 4.420 nan 0.000 0.218 266 P C 0.632 178.049 177.300 0.195 0.000 1.146 266 P CA 1.158 64.200 63.100 -0.096 0.000 0.813 266 P CB 0.150 31.766 31.700 -0.141 0.000 0.778 267 K N -1.000 119.380 120.400 -0.033 0.000 2.504 267 K HA -0.100 4.225 4.320 0.009 0.000 0.195 267 K C 1.792 178.386 176.600 -0.011 0.000 1.036 267 K CA 0.789 57.044 56.287 -0.054 0.000 0.984 267 K CB 0.019 32.414 32.500 -0.176 0.000 0.788 267 K HN 0.019 nan 8.250 nan 0.000 0.488 268 K N 0.986 121.377 120.400 -0.015 0.000 2.344 268 K HA 0.108 4.434 4.320 0.009 0.000 0.200 268 K C 1.309 177.873 176.600 -0.061 0.000 1.132 268 K CA 0.766 57.032 56.287 -0.035 0.000 0.935 268 K CB 0.481 32.946 32.500 -0.057 0.000 1.089 268 K HN -0.187 nan 8.250 nan 0.000 0.496 269 K N -0.707 119.611 120.400 -0.136 0.000 2.365 269 K HA 0.061 4.386 4.320 0.009 0.000 0.197 269 K C -0.334 175.911 176.600 -0.593 0.000 1.042 269 K CA 0.569 56.628 56.287 -0.380 0.000 0.987 269 K CB 0.259 32.438 32.500 -0.534 0.000 0.779 269 K HN 0.044 nan 8.250 nan 0.000 0.484 270 Y N -0.510 119.837 120.300 0.078 0.000 2.524 270 Y HA 0.334 4.889 4.550 0.008 0.000 0.344 270 Y C 0.335 176.401 175.900 0.276 0.000 1.012 270 Y CA -0.908 57.244 58.100 0.087 0.000 1.068 270 Y CB 2.313 40.762 38.460 -0.018 0.000 1.249 270 Y HN -0.247 nan 8.280 nan 0.000 0.468 271 T N -0.392 114.347 114.554 0.308 0.000 2.681 271 T HA 0.434 4.789 4.350 0.009 0.000 0.296 271 T C -0.813 174.032 174.700 0.243 0.000 1.157 271 T CA -1.441 60.880 62.100 0.369 0.000 1.025 271 T CB 1.555 70.531 68.868 0.181 0.000 1.441 271 T HN 0.598 nan 8.240 nan 0.000 0.504 272 R N -0.288 120.371 120.500 0.265 0.000 3.422 272 R HA -0.131 4.214 4.340 0.009 0.000 0.267 272 R C -1.101 175.297 176.300 0.163 0.000 1.074 272 R CA -0.045 56.153 56.100 0.163 0.000 0.718 272 R CB -2.029 28.311 30.300 0.066 0.000 1.157 272 R HN 0.377 nan 8.270 nan 0.000 0.440 273 F N 1.266 121.217 119.950 0.001 0.000 2.572 273 F HA 0.088 4.621 4.527 0.009 0.000 0.370 273 F C 1.084 176.937 175.800 0.088 0.000 1.103 273 F CA 0.454 58.453 58.000 -0.001 0.000 1.286 273 F CB 0.525 39.439 39.000 -0.144 0.000 1.105 273 F HN 0.044 nan 8.300 nan 0.000 0.583 274 E N 2.179 122.555 120.200 0.293 0.000 2.378 274 E HA 0.107 4.462 4.350 0.009 0.000 0.282 274 E C -0.817 175.848 176.600 0.108 0.000 0.910 274 E CA -0.911 55.611 56.400 0.204 0.000 0.816 274 E CB 1.543 31.273 29.700 0.050 0.000 1.359 274 E HN 0.418 nan 8.360 nan 0.000 0.397 275 K N 3.584 123.976 120.400 -0.013 0.000 2.524 275 K HA 0.020 4.345 4.320 0.009 0.000 0.279 275 K C 0.167 176.566 176.600 -0.335 0.000 0.993 275 K CA 0.503 56.424 56.287 -0.611 0.000 1.030 275 K CB 0.480 32.605 32.500 -0.625 0.000 0.891 275 K HN 0.515 nan 8.250 nan 0.000 0.488 276 I N 2.103 122.457 120.570 -0.360 0.000 4.300 276 I HA 0.175 4.350 4.170 0.009 0.000 0.234 276 I C 1.312 177.315 176.117 -0.190 0.000 1.037 276 I CA -0.038 61.133 61.300 -0.214 0.000 1.620 276 I CB -0.242 37.650 38.000 -0.179 0.000 1.514 276 I HN 0.681 nan 8.210 nan 0.000 0.462 277 G N 0.090 108.774 108.800 -0.194 0.000 2.601 277 G HA2 0.583 4.548 3.960 0.009 0.000 0.317 277 G HA3 0.583 4.548 3.960 0.009 0.000 0.317 277 G C -1.205 173.594 174.900 -0.168 0.000 1.246 277 G CA -0.114 44.896 45.100 -0.150 0.000 1.012 277 G HN 0.288 nan 8.290 nan 0.000 0.494 278 Q N -0.683 119.048 119.800 -0.115 0.000 2.331 278 Q HA 0.536 4.881 4.340 0.009 0.000 0.249 278 Q C -0.615 175.350 176.000 -0.057 0.000 0.913 278 Q CA -0.478 55.268 55.803 -0.095 0.000 0.874 278 Q CB 1.386 30.070 28.738 -0.090 0.000 1.384 278 Q HN 1.080 nan 8.270 nan 0.000 0.427 279 G N 0.700 109.475 108.800 -0.042 0.000 2.561 279 G HA2 0.521 4.486 3.960 0.009 0.000 0.310 279 G HA3 0.521 4.486 3.960 0.009 0.000 0.310 279 G C -0.104 174.799 174.900 0.005 0.000 1.292 279 G CA -0.022 45.068 45.100 -0.017 0.000 0.811 279 G HN 0.593 nan 8.290 nan 0.000 0.482 280 A N -0.282 122.551 122.820 0.023 0.000 1.972 280 A HA 0.106 4.431 4.320 0.009 0.000 0.219 280 A C 2.431 180.066 177.584 0.084 0.000 1.169 280 A CA 2.710 54.776 52.037 0.048 0.000 0.635 280 A CB -0.705 18.327 19.000 0.053 0.000 0.810 280 A HN 0.905 nan 8.150 nan 0.000 0.446 281 S N -1.212 114.536 115.700 0.080 0.000 2.447 281 S HA 0.346 4.821 4.470 0.009 0.000 0.233 281 S C 1.085 175.745 174.600 0.101 0.000 1.006 281 S CA 0.885 59.162 58.200 0.128 0.000 0.957 281 S CB -0.279 62.897 63.200 -0.040 0.000 0.773 281 S HN 1.505 nan 8.310 nan 0.000 0.507 282 G N -0.164 108.657 108.800 0.035 0.000 2.293 282 G HA2 0.110 4.075 3.960 0.009 0.000 0.282 282 G HA3 0.110 4.075 3.960 0.009 0.000 0.282 282 G C -1.229 173.646 174.900 -0.043 0.000 1.299 282 G CA -0.675 44.434 45.100 0.013 0.000 1.018 282 G HN 0.069 nan 8.290 nan 0.000 0.478 283 T N 0.979 115.497 114.554 -0.061 0.000 2.809 283 T HA 0.590 4.945 4.350 0.009 0.000 0.296 283 T C 0.184 174.796 174.700 -0.145 0.000 1.015 283 T CA 0.167 62.200 62.100 -0.112 0.000 0.954 283 T CB 1.044 69.891 68.868 -0.035 0.000 0.950 283 T HN 1.679 nan 8.240 nan 0.000 0.450 284 V N 2.095 121.873 119.914 -0.228 0.000 2.394 284 V HA 0.740 4.866 4.120 0.009 0.000 0.282 284 V C -1.197 174.715 176.094 -0.304 0.000 1.031 284 V CA -0.838 61.343 62.300 -0.199 0.000 0.881 284 V CB 0.171 31.891 31.823 -0.171 0.000 0.982 284 V HN 0.696 nan 8.190 nan 0.000 0.451 285 Y N 1.466 121.633 120.300 -0.222 0.000 2.621 285 Y HA 0.720 5.275 4.550 0.008 0.000 0.334 285 Y C 0.781 176.483 175.900 -0.330 0.000 1.074 285 Y CA -0.945 57.025 58.100 -0.217 0.000 1.149 285 Y CB 2.307 40.686 38.460 -0.136 0.000 1.302 285 Y HN 0.629 nan 8.280 nan 0.000 0.501 286 T N 1.851 116.297 114.554 -0.181 0.000 2.842 286 T HA 0.737 5.092 4.350 0.009 0.000 0.308 286 T C -0.348 174.143 174.700 -0.348 0.000 1.041 286 T CA -0.605 61.253 62.100 -0.403 0.000 0.964 286 T CB 0.224 68.769 68.868 -0.537 0.000 0.972 286 T HN 0.745 nan 8.240 nan 0.000 0.460 287 A N 3.735 126.297 122.820 -0.430 0.000 2.373 287 A HA 0.981 5.306 4.320 0.009 0.000 0.291 287 A C -0.650 176.822 177.584 -0.187 0.000 1.171 287 A CA -0.955 50.814 52.037 -0.446 0.000 0.922 287 A CB 1.523 19.954 19.000 -0.949 0.000 1.400 287 A HN 0.728 nan 8.150 nan 0.000 0.474 288 M N 0.193 119.755 119.600 -0.064 0.000 2.501 288 M HA 0.373 4.858 4.480 0.009 0.000 0.293 288 M C -1.855 174.516 176.300 0.117 0.000 1.192 288 M CA -0.554 54.772 55.300 0.042 0.000 0.886 288 M CB 2.053 34.667 32.600 0.023 0.000 1.710 288 M HN 0.767 nan 8.290 nan 0.000 0.457 289 D N 2.573 123.034 120.400 0.102 0.000 2.336 289 D HA 0.231 4.876 4.640 0.009 0.000 0.249 289 D C 1.002 177.261 176.300 -0.068 0.000 1.213 289 D CA -0.073 53.904 54.000 -0.038 0.000 0.870 289 D CB 1.099 41.897 40.800 -0.004 0.000 1.076 289 D HN 0.407 nan 8.370 nan 0.000 0.483 290 V N 4.435 124.281 119.914 -0.113 0.000 2.250 290 V HA -0.344 3.781 4.120 0.009 0.000 0.250 290 V C 2.285 178.347 176.094 -0.054 0.000 1.060 290 V CA 2.388 64.650 62.300 -0.064 0.000 1.030 290 V CB -1.060 30.719 31.823 -0.073 0.000 0.643 290 V HN 0.740 nan 8.190 nan 0.000 0.445 291 A N 0.781 123.555 122.820 -0.077 0.000 1.828 291 A HA -0.232 4.093 4.320 0.009 0.000 0.215 291 A C 2.424 179.991 177.584 -0.028 0.000 1.203 291 A CA 2.980 54.987 52.037 -0.049 0.000 0.614 291 A CB -1.229 17.737 19.000 -0.056 0.000 0.844 291 A HN 0.655 nan 8.150 nan 0.000 0.445 292 T N -4.097 110.442 114.554 -0.025 0.000 3.100 292 T HA 0.385 4.740 4.350 0.009 0.000 0.253 292 T C 1.435 176.137 174.700 0.004 0.000 1.118 292 T CA 1.125 63.221 62.100 -0.006 0.000 1.058 292 T CB 0.005 68.875 68.868 0.003 0.000 0.953 292 T HN 1.886 nan 8.240 nan 0.000 0.515 293 G N 1.123 109.925 108.800 0.003 0.000 2.168 293 G HA2 -0.328 3.637 3.960 0.009 0.000 0.263 293 G HA3 -0.328 3.637 3.960 0.009 0.000 0.263 293 G C -0.077 174.842 174.900 0.032 0.000 0.977 293 G CA 0.314 45.423 45.100 0.015 0.000 0.659 293 G HN 0.855 nan 8.290 nan 0.000 0.533 294 Q N 0.643 120.467 119.800 0.040 0.000 2.274 294 Q HA 0.307 4.652 4.340 0.009 0.000 0.280 294 Q C 0.356 176.405 176.000 0.081 0.000 1.047 294 Q CA 0.129 55.968 55.803 0.059 0.000 0.907 294 Q CB 0.239 29.017 28.738 0.067 0.000 1.171 294 Q HN 0.558 nan 8.270 nan 0.000 0.381 295 E N 2.719 122.972 120.200 0.088 0.000 2.316 295 E HA 0.272 4.627 4.350 0.009 0.000 0.275 295 E C -0.801 175.881 176.600 0.137 0.000 1.029 295 E CA -0.451 56.017 56.400 0.114 0.000 0.871 295 E CB 0.842 30.648 29.700 0.176 0.000 1.022 295 E HN 0.472 nan 8.360 nan 0.000 0.418 296 V N 0.228 120.180 119.914 0.063 0.000 3.167 296 V HA 0.938 5.063 4.120 0.009 0.000 0.310 296 V C -1.071 174.959 176.094 -0.107 0.000 1.207 296 V CA -0.880 61.436 62.300 0.026 0.000 1.059 296 V CB 1.674 33.479 31.823 -0.030 0.000 1.079 296 V HN 0.664 nan 8.190 nan 0.000 0.446 297 A N 1.643 124.410 122.820 -0.088 0.000 2.343 297 A HA 0.916 5.241 4.320 0.009 0.000 0.316 297 A C -1.157 176.319 177.584 -0.180 0.000 1.104 297 A CA -0.503 51.445 52.037 -0.148 0.000 0.768 297 A CB 1.010 20.002 19.000 -0.014 0.000 1.213 297 A HN 0.892 nan 8.150 nan 0.000 0.456 298 I N 1.610 122.049 120.570 -0.219 0.000 2.382 298 I HA 0.401 4.576 4.170 0.009 0.000 0.286 298 I C 0.447 176.450 176.117 -0.190 0.000 1.002 298 I CA -0.166 60.999 61.300 -0.224 0.000 1.135 298 I CB 1.749 39.557 38.000 -0.320 0.000 1.288 298 I HN 0.705 nan 8.210 nan 0.000 0.448 299 R N 5.808 126.212 120.500 -0.160 0.000 2.287 299 R HA 0.330 4.675 4.340 0.009 0.000 0.327 299 R C -0.607 175.571 176.300 -0.204 0.000 1.109 299 R CA -0.339 55.675 56.100 -0.144 0.000 1.013 299 R CB 0.291 30.535 30.300 -0.093 0.000 1.126 299 R HN 0.564 nan 8.270 nan 0.000 0.503 300 Q N 5.162 124.775 119.800 -0.313 0.000 2.431 300 Q HA 0.107 4.452 4.340 0.009 0.000 0.234 300 Q C -0.226 175.703 176.000 -0.118 0.000 1.203 300 Q CA 0.256 55.790 55.803 -0.449 0.000 0.902 300 Q CB 0.961 29.391 28.738 -0.513 0.000 1.455 300 Q HN 0.512 nan 8.270 nan 0.000 0.515 301 M N 1.470 121.067 119.600 -0.004 0.000 2.267 301 M HA 0.178 4.663 4.480 0.009 0.000 0.303 301 M C -0.045 176.320 176.300 0.109 0.000 1.164 301 M CA -0.605 54.748 55.300 0.087 0.000 1.060 301 M CB 0.547 33.242 32.600 0.158 0.000 1.455 301 M HN 0.422 nan 8.290 nan 0.000 0.483 302 N N 1.714 120.474 118.700 0.100 0.000 2.469 302 N HA 0.153 4.898 4.740 0.009 0.000 0.239 302 N C 0.371 175.934 175.510 0.088 0.000 1.053 302 N CA -0.419 52.686 53.050 0.091 0.000 0.937 302 N CB 0.711 39.240 38.487 0.069 0.000 1.163 302 N HN 0.536 nan 8.380 nan 0.000 0.509 303 L N 2.507 123.790 121.223 0.101 0.000 1.900 303 L HA -0.259 4.086 4.340 0.009 0.000 0.230 303 L C 2.259 179.161 176.870 0.053 0.000 1.089 303 L CA 2.123 57.015 54.840 0.086 0.000 0.807 303 L CB -0.843 41.273 42.059 0.096 0.000 0.895 303 L HN 0.843 nan 8.230 nan 0.000 0.430 304 Q N 0.048 119.876 119.800 0.047 0.000 2.443 304 Q HA -0.220 4.125 4.340 0.009 0.000 0.213 304 Q C 0.960 176.974 176.000 0.024 0.000 0.982 304 Q CA 1.427 57.248 55.803 0.030 0.000 0.894 304 Q CB -0.365 28.390 28.738 0.029 0.000 0.947 304 Q HN 0.794 nan 8.270 nan 0.000 0.480 305 Q N 0.325 120.143 119.800 0.031 0.000 2.268 305 Q HA 0.246 4.591 4.340 0.009 0.000 0.289 305 Q C -0.738 175.276 176.000 0.024 0.000 0.893 305 Q CA -0.349 55.470 55.803 0.026 0.000 1.057 305 Q CB 0.491 29.248 28.738 0.032 0.000 1.173 305 Q HN 0.086 nan 8.270 nan 0.000 0.449 306 Q N 1.152 120.959 119.800 0.012 0.000 2.339 306 Q HA 0.350 4.695 4.340 0.009 0.000 0.268 306 Q C -2.349 173.624 176.000 -0.044 0.000 1.027 306 Q CA -2.040 53.758 55.803 -0.008 0.000 0.759 306 Q CB 1.727 30.461 28.738 -0.007 0.000 1.244 306 Q HN 0.001 nan 8.270 nan 0.000 0.464 307 P HA -0.256 nan 4.420 nan 0.000 0.225 307 P C -0.930 176.321 177.300 -0.082 0.000 0.928 307 P CA 1.284 64.351 63.100 -0.055 0.000 1.055 307 P CB 0.185 31.855 31.700 -0.050 0.000 0.635 308 K N 0.757 121.087 120.400 -0.116 0.000 2.294 308 K HA 0.038 4.363 4.320 0.009 0.000 0.288 308 K C 1.022 177.523 176.600 -0.164 0.000 1.072 308 K CA 0.394 56.607 56.287 -0.123 0.000 0.960 308 K CB 0.053 32.480 32.500 -0.121 0.000 1.043 308 K HN 0.192 nan 8.250 nan 0.000 0.455 309 K N 1.502 121.837 120.400 -0.108 0.000 2.242 309 K HA -0.027 4.299 4.320 0.009 0.000 0.200 309 K C 1.219 177.775 176.600 -0.073 0.000 1.050 309 K CA 0.436 56.666 56.287 -0.096 0.000 0.981 309 K CB 0.337 32.806 32.500 -0.052 0.000 0.795 309 K HN 0.349 nan 8.250 nan 0.000 0.477 310 E N 1.212 121.377 120.200 -0.057 0.000 2.338 310 E HA -0.081 4.274 4.350 0.009 0.000 0.197 310 E C 1.878 178.451 176.600 -0.045 0.000 1.007 310 E CA 0.716 57.092 56.400 -0.041 0.000 0.849 310 E CB 0.084 29.765 29.700 -0.032 0.000 0.774 310 E HN 0.317 nan 8.360 nan 0.000 0.506 311 L N -0.059 121.124 121.223 -0.067 0.000 2.049 311 L HA -0.054 4.291 4.340 0.009 0.000 0.203 311 L C 2.486 179.324 176.870 -0.053 0.000 1.074 311 L CA 0.691 55.495 54.840 -0.059 0.000 0.749 311 L CB -0.415 41.597 42.059 -0.078 0.000 0.907 311 L HN 0.077 nan 8.230 nan 0.000 0.439 312 I N 0.362 120.870 120.570 -0.105 0.000 2.151 312 I HA -0.359 3.816 4.170 0.009 0.000 0.243 312 I C 2.506 178.622 176.117 -0.002 0.000 1.080 312 I CA 1.704 62.972 61.300 -0.054 0.000 1.339 312 I CB -0.317 37.613 38.000 -0.118 0.000 1.039 312 I HN 0.210 nan 8.210 nan 0.000 0.409 313 I N 0.805 121.363 120.570 -0.020 0.000 2.264 313 I HA -0.326 3.849 4.170 0.009 0.000 0.248 313 I C 2.280 178.381 176.117 -0.028 0.000 1.111 313 I CA 1.673 62.964 61.300 -0.016 0.000 1.382 313 I CB -0.567 37.423 38.000 -0.016 0.000 1.060 313 I HN 0.348 nan 8.210 nan 0.000 0.418 314 N N 0.831 119.517 118.700 -0.023 0.000 2.270 314 N HA -0.169 4.576 4.740 0.009 0.000 0.181 314 N C 1.737 177.237 175.510 -0.016 0.000 1.016 314 N CA 1.146 54.184 53.050 -0.022 0.000 0.870 314 N CB 0.054 38.532 38.487 -0.015 0.000 0.979 314 N HN 0.288 nan 8.380 nan 0.000 0.431 315 E N -0.155 120.047 120.200 0.004 0.000 2.072 315 E HA -0.089 4.266 4.350 0.009 0.000 0.191 315 E C 1.762 178.347 176.600 -0.026 0.000 0.985 315 E CA 0.954 57.374 56.400 0.034 0.000 0.801 315 E CB -0.047 29.708 29.700 0.092 0.000 0.750 315 E HN 0.460 nan 8.360 nan 0.000 0.452 316 I N 0.969 121.483 120.570 -0.093 0.000 2.493 316 I HA -0.247 3.928 4.170 0.009 0.000 0.254 316 I C 2.102 178.027 176.117 -0.320 0.000 1.160 316 I CA 0.741 61.849 61.300 -0.321 0.000 1.445 316 I CB -0.105 37.730 38.000 -0.276 0.000 1.086 316 I HN 0.144 nan 8.210 nan 0.000 0.433 317 L N -0.377 120.754 121.223 -0.154 0.000 2.179 317 L HA -0.097 4.248 4.340 0.009 0.000 0.208 317 L C 2.436 179.259 176.870 -0.078 0.000 1.096 317 L CA 0.599 55.374 54.840 -0.108 0.000 0.779 317 L CB -0.347 41.676 42.059 -0.060 0.000 0.922 317 L HN 0.076 nan 8.230 nan 0.000 0.443 318 V N -0.779 119.100 119.914 -0.058 0.000 2.302 318 V HA -0.184 3.941 4.120 0.009 0.000 0.243 318 V C 2.238 178.330 176.094 -0.003 0.000 1.036 318 V CA 1.254 63.538 62.300 -0.026 0.000 1.020 318 V CB -0.282 31.536 31.823 -0.008 0.000 0.657 318 V HN 0.349 nan 8.190 nan 0.000 0.453 319 M N 0.631 120.236 119.600 0.008 0.000 2.659 319 M HA 0.011 4.496 4.480 0.009 0.000 0.243 319 M C 2.092 178.433 176.300 0.068 0.000 1.111 319 M CA 0.942 56.298 55.300 0.095 0.000 1.070 319 M CB -0.935 31.783 32.600 0.196 0.000 1.525 319 M HN 0.531 nan 8.290 nan 0.000 0.517 320 R N -0.076 120.381 120.500 -0.072 0.000 2.210 320 R HA 0.053 4.398 4.340 0.009 0.000 0.203 320 R C 1.021 177.369 176.300 0.079 0.000 1.010 320 R CA 0.726 56.819 56.100 -0.012 0.000 1.008 320 R CB -0.156 30.041 30.300 -0.172 0.000 0.923 320 R HN 0.321 nan 8.270 nan 0.000 0.469 321 E N 0.266 120.499 120.200 0.056 0.000 2.474 321 E HA 0.115 4.470 4.350 0.009 0.000 0.195 321 E C -0.773 175.892 176.600 0.109 0.000 1.039 321 E CA -0.087 56.355 56.400 0.069 0.000 0.881 321 E CB 0.467 30.191 29.700 0.039 0.000 0.970 321 E HN 0.338 nan 8.360 nan 0.000 0.486 322 N N 1.014 119.810 118.700 0.161 0.000 2.430 322 N HA 0.234 4.979 4.740 0.009 0.000 0.290 322 N C -1.275 174.445 175.510 0.351 0.000 1.063 322 N CA -0.455 52.763 53.050 0.280 0.000 0.883 322 N CB 1.815 40.478 38.487 0.295 0.000 1.465 322 N HN -0.162 nan 8.380 nan 0.000 0.493 323 K N 1.257 121.763 120.400 0.176 0.000 2.340 323 K HA 0.567 4.892 4.320 0.009 0.000 0.244 323 K C -1.122 175.219 176.600 -0.431 0.000 0.973 323 K CA -0.980 55.287 56.287 -0.033 0.000 0.828 323 K CB 2.153 34.658 32.500 0.009 0.000 1.226 323 K HN 0.441 nan 8.250 nan 0.000 0.437 324 N N 1.453 119.821 118.700 -0.554 0.000 2.446 324 N HA 0.218 4.963 4.740 0.009 0.000 0.272 324 N C -2.657 172.655 175.510 -0.329 0.000 1.127 324 N CA -1.439 51.211 53.050 -0.666 0.000 0.896 324 N CB 2.195 39.828 38.487 -1.423 0.000 1.658 324 N HN 0.097 nan 8.380 nan 0.000 0.483 325 P HA 0.102 nan 4.420 nan 0.000 0.223 325 P C -0.021 177.221 177.300 -0.097 0.000 1.151 325 P CA 1.179 64.206 63.100 -0.122 0.000 0.787 325 P CB 0.177 31.819 31.700 -0.096 0.000 0.788 326 N N -0.478 118.151 118.700 -0.119 0.000 2.276 326 N HA 0.178 4.923 4.740 0.009 0.000 0.212 326 N C 0.306 175.804 175.510 -0.020 0.000 1.127 326 N CA -0.179 52.833 53.050 -0.064 0.000 0.834 326 N CB -0.134 38.320 38.487 -0.056 0.000 1.014 326 N HN 0.275 nan 8.380 nan 0.000 0.491 327 I N -4.802 115.762 120.570 -0.010 0.000 2.969 327 I HA 0.486 4.661 4.170 0.009 0.000 0.307 327 I C -0.648 175.560 176.117 0.151 0.000 1.149 327 I CA -1.393 59.981 61.300 0.123 0.000 1.008 327 I CB 1.519 39.595 38.000 0.127 0.000 1.232 327 I HN -0.397 nan 8.210 nan 0.000 0.435 328 V N 4.455 124.522 119.914 0.255 0.000 2.421 328 V HA 0.157 4.282 4.120 0.009 0.000 0.271 328 V C 0.412 176.650 176.094 0.241 0.000 1.031 328 V CA -0.106 62.297 62.300 0.172 0.000 1.032 328 V CB -0.521 31.363 31.823 0.102 0.000 1.009 328 V HN 0.674 nan 8.190 nan 0.000 0.477 329 N N 2.780 121.580 118.700 0.166 0.000 2.408 329 N HA 0.220 4.965 4.740 0.009 0.000 0.260 329 N C -0.604 175.033 175.510 0.212 0.000 1.242 329 N CA -0.396 52.773 53.050 0.200 0.000 0.959 329 N CB 1.294 39.854 38.487 0.122 0.000 1.201 329 N HN 0.685 nan 8.380 nan 0.000 0.511 330 Y N 1.001 121.382 120.300 0.135 0.000 2.350 330 Y HA 0.253 4.808 4.550 0.008 0.000 0.340 330 Y C 0.495 176.454 175.900 0.097 0.000 1.006 330 Y CA -0.321 57.847 58.100 0.113 0.000 1.166 330 Y CB 0.386 38.919 38.460 0.123 0.000 1.168 330 Y HN 0.439 nan 8.280 nan 0.000 0.502 331 L N 3.473 124.389 121.223 -0.511 0.000 2.296 331 L HA 0.278 4.623 4.340 0.009 0.000 0.193 331 L C -0.030 176.496 176.870 -0.574 0.000 1.123 331 L CA 0.352 54.986 54.840 -0.343 0.000 0.805 331 L CB 0.096 42.087 42.059 -0.113 0.000 1.004 331 L HN 0.540 nan 8.230 nan 0.000 0.478 332 D N -1.129 118.865 120.400 -0.677 0.000 2.596 332 D HA 0.397 5.043 4.640 0.009 0.000 0.262 332 D C -1.255 174.844 176.300 -0.335 0.000 1.210 332 D CA -0.102 53.619 54.000 -0.466 0.000 0.873 332 D CB 2.519 43.245 40.800 -0.123 0.000 1.408 332 D HN 0.030 nan 8.370 nan 0.000 0.441 333 S N 0.005 115.569 115.700 -0.227 0.000 2.547 333 S HA 0.763 5.238 4.470 0.009 0.000 0.281 333 S C -1.437 173.012 174.600 -0.251 0.000 1.118 333 S CA -0.684 57.526 58.200 0.016 0.000 0.947 333 S CB 1.234 64.581 63.200 0.246 0.000 1.053 333 S HN 0.399 nan 8.310 nan 0.000 0.482 334 Y N 0.650 121.054 120.300 0.174 0.000 2.634 334 Y HA 0.632 5.187 4.550 0.009 0.000 0.340 334 Y C -0.484 175.439 175.900 0.037 0.000 1.058 334 Y CA -1.381 56.767 58.100 0.080 0.000 1.081 334 Y CB 1.602 40.067 38.460 0.008 0.000 1.295 334 Y HN 0.632 nan 8.280 nan 0.000 0.487 335 L N 2.384 123.686 121.223 0.132 0.000 2.356 335 L HA 0.449 4.794 4.340 0.009 0.000 0.264 335 L C -1.225 175.584 176.870 -0.101 0.000 1.029 335 L CA -0.634 54.227 54.840 0.034 0.000 0.897 335 L CB 0.893 42.977 42.059 0.042 0.000 1.256 335 L HN 0.344 nan 8.230 nan 0.000 0.444 336 V N 3.483 123.228 119.914 -0.281 0.000 2.284 336 V HA 0.506 4.631 4.120 0.009 0.000 0.260 336 V C 1.111 177.105 176.094 -0.166 0.000 1.084 336 V CA 0.596 62.641 62.300 -0.424 0.000 0.894 336 V CB 0.045 31.218 31.823 -1.083 0.000 1.119 336 V HN 1.052 nan 8.190 nan 0.000 0.484 337 G N 4.960 113.701 108.800 -0.098 0.000 3.377 337 G HA2 -0.327 3.638 3.960 0.009 0.000 0.304 337 G HA3 -0.327 3.638 3.960 0.009 0.000 0.304 337 G C 0.713 175.617 174.900 0.005 0.000 1.366 337 G CA 0.559 45.640 45.100 -0.033 0.000 1.020 337 G HN 0.728 nan 8.290 nan 0.000 0.621 338 D N 1.534 121.958 120.400 0.040 0.000 2.454 338 D HA 0.178 4.823 4.640 0.009 0.000 0.219 338 D C 0.905 177.262 176.300 0.095 0.000 1.081 338 D CA 0.804 54.838 54.000 0.058 0.000 0.867 338 D CB 0.158 40.993 40.800 0.058 0.000 1.054 338 D HN 0.664 nan 8.370 nan 0.000 0.500 339 E N 0.192 120.479 120.200 0.145 0.000 2.376 339 E HA 0.404 4.759 4.350 0.009 0.000 0.254 339 E C -0.650 176.107 176.600 0.262 0.000 1.213 339 E CA -0.729 55.817 56.400 0.244 0.000 0.945 339 E CB 1.407 31.369 29.700 0.437 0.000 1.057 339 E HN 0.035 nan 8.360 nan 0.000 0.479 340 L N 1.519 122.948 121.223 0.344 0.000 2.345 340 L HA 0.363 4.708 4.340 0.009 0.000 0.274 340 L C -1.964 175.205 176.870 0.498 0.000 0.999 340 L CA -0.354 54.684 54.840 0.331 0.000 0.849 340 L CB 0.489 42.677 42.059 0.215 0.000 1.220 340 L HN 0.408 nan 8.230 nan 0.000 0.422 341 W N 5.393 126.793 121.300 0.167 0.000 2.331 341 W HA 0.564 5.229 4.660 0.008 0.000 0.306 341 W C -0.468 176.161 176.519 0.183 0.000 1.162 341 W CA -0.860 56.588 57.345 0.170 0.000 1.232 341 W CB 1.348 30.914 29.460 0.176 0.000 1.235 341 W HN 0.192 nan 8.180 nan 0.000 0.479 342 V N 5.102 125.189 119.914 0.288 0.000 2.394 342 V HA 0.397 4.522 4.120 0.009 0.000 0.282 342 V C -0.140 176.000 176.094 0.077 0.000 1.031 342 V CA -1.132 61.293 62.300 0.208 0.000 0.881 342 V CB 1.237 33.189 31.823 0.215 0.000 0.982 342 V HN 0.181 nan 8.190 nan 0.000 0.451 343 V N 6.090 125.991 119.914 -0.022 0.000 2.350 343 V HA 0.538 4.663 4.120 0.009 0.000 0.276 343 V C 0.016 176.018 176.094 -0.153 0.000 1.028 343 V CA -0.409 61.816 62.300 -0.125 0.000 0.860 343 V CB 1.255 32.995 31.823 -0.137 0.000 0.990 343 V HN 0.721 nan 8.190 nan 0.000 0.453 344 M N 2.441 121.990 119.600 -0.084 0.000 2.602 344 M HA 0.538 5.023 4.480 0.009 0.000 0.312 344 M C 0.023 176.330 176.300 0.012 0.000 1.181 344 M CA -0.842 54.444 55.300 -0.024 0.000 0.910 344 M CB 1.806 34.409 32.600 0.005 0.000 1.723 344 M HN 0.595 nan 8.290 nan 0.000 0.459 345 E N 0.615 120.840 120.200 0.042 0.000 2.418 345 E HA 0.061 4.416 4.350 0.009 0.000 0.261 345 E C -1.580 175.084 176.600 0.106 0.000 1.070 345 E CA 0.484 56.922 56.400 0.063 0.000 0.931 345 E CB 0.669 30.398 29.700 0.048 0.000 0.954 345 E HN 0.427 nan 8.360 nan 0.000 0.439 346 Y N 2.260 122.545 120.300 -0.024 0.000 2.391 346 Y HA 0.429 4.984 4.550 0.009 0.000 0.341 346 Y C -1.611 174.277 175.900 -0.021 0.000 0.965 346 Y CA -1.147 56.933 58.100 -0.032 0.000 1.067 346 Y CB 1.033 39.465 38.460 -0.046 0.000 1.199 346 Y HN 0.365 nan 8.280 nan 0.000 0.450 347 L N 5.925 126.685 121.223 -0.772 0.000 2.343 347 L HA 0.876 5.221 4.340 0.009 0.000 0.278 347 L C -0.585 175.853 176.870 -0.720 0.000 0.996 347 L CA -0.409 54.114 54.840 -0.528 0.000 0.831 347 L CB 1.037 42.925 42.059 -0.285 0.000 1.232 347 L HN 0.792 nan 8.230 nan 0.000 0.413 348 A N 3.123 125.700 122.820 -0.405 0.000 2.296 348 A HA 0.865 5.191 4.320 0.009 0.000 0.264 348 A C 0.808 178.306 177.584 -0.143 0.000 1.097 348 A CA 0.632 52.547 52.037 -0.205 0.000 0.811 348 A CB 0.164 19.165 19.000 0.001 0.000 1.072 348 A HN 1.581 nan 8.150 nan 0.000 0.495 349 G N -1.141 107.613 108.800 -0.077 0.000 2.348 349 G HA2 0.478 4.443 3.960 0.009 0.000 0.199 349 G HA3 0.478 4.443 3.960 0.009 0.000 0.199 349 G C 0.256 175.127 174.900 -0.050 0.000 1.235 349 G CA 0.202 45.267 45.100 -0.059 0.000 1.264 349 G HN 2.125 nan 8.290 nan 0.000 0.543 350 G N -0.982 107.787 108.800 -0.053 0.000 3.107 350 G HA2 0.909 4.875 3.960 0.009 0.000 0.233 350 G HA3 0.909 4.875 3.960 0.009 0.000 0.233 350 G C -0.187 174.686 174.900 -0.046 0.000 1.168 350 G CA 1.133 46.209 45.100 -0.040 0.000 0.801 350 G HN 2.178 nan 8.290 nan 0.000 0.605 351 S N -1.225 114.456 115.700 -0.032 0.000 2.599 351 S HA 0.478 4.953 4.470 0.009 0.000 0.287 351 S C 0.726 175.313 174.600 -0.021 0.000 1.105 351 S CA -0.429 57.752 58.200 -0.030 0.000 0.899 351 S CB 1.894 65.079 63.200 -0.026 0.000 1.100 351 S HN 0.924 nan 8.310 nan 0.000 0.482 352 L N 2.068 123.279 121.223 -0.019 0.000 2.127 352 L HA -0.020 4.325 4.340 0.009 0.000 0.211 352 L C 2.316 179.186 176.870 0.000 0.000 1.089 352 L CA 2.433 57.267 54.840 -0.010 0.000 0.757 352 L CB -1.578 40.478 42.059 -0.006 0.000 0.899 352 L HN 0.983 nan 8.230 nan 0.000 0.434 353 T N -0.499 114.056 114.554 0.003 0.000 2.665 353 T HA -0.204 4.151 4.350 0.009 0.000 0.268 353 T C 1.529 176.234 174.700 0.008 0.000 1.035 353 T CA 1.748 63.856 62.100 0.013 0.000 1.151 353 T CB -0.396 68.482 68.868 0.017 0.000 0.862 353 T HN 0.451 nan 8.240 nan 0.000 0.438 354 D N 0.610 121.011 120.400 0.001 0.000 2.144 354 D HA -0.043 4.602 4.640 0.009 0.000 0.199 354 D C 2.271 178.570 176.300 -0.002 0.000 0.984 354 D CA 0.661 54.661 54.000 -0.000 0.000 0.834 354 D CB -0.278 40.520 40.800 -0.004 0.000 0.955 354 D HN 0.213 nan 8.370 nan 0.000 0.465 355 V N 0.962 120.873 119.914 -0.005 0.000 2.343 355 V HA -0.193 3.932 4.120 0.009 0.000 0.247 355 V C 2.696 178.788 176.094 -0.003 0.000 1.051 355 V CA 0.943 63.239 62.300 -0.007 0.000 1.036 355 V CB -0.323 31.494 31.823 -0.011 0.000 0.654 355 V HN 0.040 nan 8.190 nan 0.000 0.451 356 V N 0.903 120.818 119.914 0.002 0.000 2.295 356 V HA -0.259 3.866 4.120 0.009 0.000 0.246 356 V C 2.760 178.855 176.094 0.002 0.000 1.049 356 V CA 2.658 64.961 62.300 0.006 0.000 1.024 356 V CB -1.086 30.745 31.823 0.013 0.000 0.648 356 V HN 0.832 nan 8.190 nan 0.000 0.447 357 T N -2.715 111.840 114.554 0.002 0.000 2.942 357 T HA -0.089 4.266 4.350 0.009 0.000 0.265 357 T C 1.664 176.364 174.700 -0.001 0.000 1.062 357 T CA 0.981 63.080 62.100 -0.001 0.000 1.139 357 T CB -0.149 68.720 68.868 0.002 0.000 0.883 357 T HN 0.383 nan 8.240 nan 0.000 0.468 358 E N 1.731 121.930 120.200 -0.001 0.000 2.170 358 E HA 0.099 4.454 4.350 0.009 0.000 0.191 358 E C 1.546 178.144 176.600 -0.003 0.000 0.981 358 E CA 1.053 57.451 56.400 -0.002 0.000 0.830 358 E CB 0.102 29.800 29.700 -0.003 0.000 0.775 358 E HN 0.811 nan 8.360 nan 0.000 0.470 359 T N -2.921 111.631 114.554 -0.004 0.000 2.807 359 T HA 0.410 4.765 4.350 0.009 0.000 0.277 359 T C -0.218 174.481 174.700 -0.003 0.000 1.006 359 T CA -0.912 61.185 62.100 -0.005 0.000 1.006 359 T CB 1.784 70.647 68.868 -0.008 0.000 1.274 359 T HN 0.034 nan 8.240 nan 0.000 0.569 360 C N 2.417 121.715 119.300 -0.004 0.000 2.301 360 C HA 0.661 5.126 4.460 0.009 0.000 0.313 360 C C 0.059 175.046 174.990 -0.005 0.000 1.121 360 C CA -0.813 58.204 59.018 -0.001 0.000 1.507 360 C CB -1.899 25.840 27.740 -0.000 0.000 1.975 360 C HN 0.841 nan 8.230 nan 0.000 0.425 361 M N 5.042 124.641 119.600 -0.003 0.000 2.233 361 M HA 0.294 4.779 4.480 0.009 0.000 0.350 361 M C 0.192 176.483 176.300 -0.015 0.000 1.176 361 M CA 0.307 55.599 55.300 -0.013 0.000 1.150 361 M CB 0.810 33.404 32.600 -0.011 0.000 1.530 361 M HN 0.759 nan 8.290 nan 0.000 0.459 362 D N 0.789 121.168 120.400 -0.034 0.000 2.478 362 D HA 0.185 4.830 4.640 0.009 0.000 0.263 362 D C 0.356 176.606 176.300 -0.083 0.000 1.153 362 D CA -0.581 53.395 54.000 -0.040 0.000 1.038 362 D CB 0.620 41.397 40.800 -0.038 0.000 1.120 362 D HN 0.592 nan 8.370 nan 0.000 0.564 363 E N -0.348 119.796 120.200 -0.094 0.000 2.085 363 E HA -0.124 4.231 4.350 0.009 0.000 0.194 363 E C 2.062 178.516 176.600 -0.243 0.000 0.994 363 E CA 1.228 57.527 56.400 -0.168 0.000 0.801 363 E CB -0.399 29.257 29.700 -0.073 0.000 0.743 363 E HN 0.687 nan 8.360 nan 0.000 0.453 364 G N 0.908 109.592 108.800 -0.194 0.000 2.440 364 G HA2 -0.313 3.652 3.960 0.009 0.000 0.218 364 G HA3 -0.313 3.652 3.960 0.009 0.000 0.218 364 G C 1.417 176.178 174.900 -0.231 0.000 1.154 364 G CA 0.693 45.654 45.100 -0.231 0.000 0.767 364 G HN 0.212 nan 8.290 nan 0.000 0.552 365 Q N -0.366 119.335 119.800 -0.165 0.000 2.079 365 Q HA 0.073 4.418 4.340 0.009 0.000 0.200 365 Q C 2.638 178.551 176.000 -0.145 0.000 0.974 365 Q CA 0.849 56.572 55.803 -0.133 0.000 0.840 365 Q CB -0.146 28.540 28.738 -0.086 0.000 0.898 365 Q HN 0.528 nan 8.270 nan 0.000 0.430 366 I N 0.587 121.068 120.570 -0.150 0.000 2.226 366 I HA -0.274 3.901 4.170 0.009 0.000 0.245 366 I C 2.419 178.428 176.117 -0.181 0.000 1.100 366 I CA 0.904 62.141 61.300 -0.106 0.000 1.374 366 I CB -0.437 37.512 38.000 -0.086 0.000 1.057 366 I HN 0.167 nan 8.210 nan 0.000 0.413 367 A N 0.904 123.446 122.820 -0.463 0.000 1.908 367 A HA -0.223 4.102 4.320 0.009 0.000 0.218 367 A C 2.555 179.875 177.584 -0.440 0.000 1.181 367 A CA 2.068 53.595 52.037 -0.851 0.000 0.627 367 A CB -0.855 17.347 19.000 -1.329 0.000 0.818 367 A HN 0.450 nan 8.150 nan 0.000 0.445 368 A N -0.061 122.576 122.820 -0.305 0.000 1.858 368 A HA -0.040 4.286 4.320 0.009 0.000 0.216 368 A C 2.372 179.878 177.584 -0.129 0.000 1.190 368 A CA 2.499 54.420 52.037 -0.194 0.000 0.617 368 A CB -1.363 17.545 19.000 -0.153 0.000 0.827 368 A HN 1.202 nan 8.150 nan 0.000 0.443 369 V N -2.659 117.194 119.914 -0.101 0.000 2.515 369 V HA -0.246 3.879 4.120 0.009 0.000 0.250 369 V C 2.293 178.373 176.094 -0.023 0.000 1.058 369 V CA 1.898 64.167 62.300 -0.051 0.000 1.064 369 V CB -1.809 29.997 31.823 -0.029 0.000 0.675 369 V HN 0.545 nan 8.190 nan 0.000 0.461 370 C N 0.121 119.407 119.300 -0.024 0.000 2.429 370 C HA -0.061 4.404 4.460 0.009 0.000 0.277 370 C C 2.934 177.942 174.990 0.030 0.000 1.262 370 C CA 1.565 60.613 59.018 0.050 0.000 1.733 370 C CB -1.298 26.490 27.740 0.080 0.000 2.010 370 C HN 0.657 nan 8.230 nan 0.000 0.483 371 R N 1.094 121.563 120.500 -0.052 0.000 2.080 371 R HA -0.142 4.204 4.340 0.009 0.000 0.236 371 R C 2.100 178.394 176.300 -0.010 0.000 1.137 371 R CA 1.696 57.776 56.100 -0.034 0.000 0.943 371 R CB -0.381 29.869 30.300 -0.082 0.000 0.846 371 R HN 0.522 nan 8.270 nan 0.000 0.431 372 E N 0.413 120.597 120.200 -0.027 0.000 2.058 372 E HA -0.202 4.154 4.350 0.009 0.000 0.194 372 E C 2.222 178.818 176.600 -0.006 0.000 0.997 372 E CA 1.414 57.801 56.400 -0.023 0.000 0.801 372 E CB -0.673 29.007 29.700 -0.033 0.000 0.746 372 E HN 0.437 nan 8.360 nan 0.000 0.450 373 C N 0.864 120.169 119.300 0.007 0.000 2.425 373 C HA -0.083 4.382 4.460 0.009 0.000 0.277 373 C C 2.892 177.897 174.990 0.024 0.000 1.280 373 C CA 0.333 59.360 59.018 0.014 0.000 1.744 373 C CB -1.152 26.605 27.740 0.029 0.000 1.989 373 C HN 0.359 nan 8.230 nan 0.000 0.491 374 L N 0.105 121.361 121.223 0.056 0.000 2.141 374 L HA -0.207 4.138 4.340 0.009 0.000 0.209 374 L C 2.736 179.631 176.870 0.042 0.000 1.094 374 L CA 1.406 56.289 54.840 0.072 0.000 0.763 374 L CB -0.569 41.566 42.059 0.127 0.000 0.908 374 L HN 0.487 nan 8.230 nan 0.000 0.437 375 Q N -0.610 119.207 119.800 0.029 0.000 2.083 375 Q HA -0.146 4.199 4.340 0.009 0.000 0.198 375 Q C 2.446 178.463 176.000 0.028 0.000 0.969 375 Q CA 1.493 57.311 55.803 0.024 0.000 0.838 375 Q CB -0.211 28.527 28.738 0.001 0.000 0.900 375 Q HN 0.541 nan 8.270 nan 0.000 0.436 376 A N 0.709 123.534 122.820 0.008 0.000 1.933 376 A HA -0.153 4.172 4.320 0.009 0.000 0.218 376 A C 2.009 179.594 177.584 0.001 0.000 1.175 376 A CA 1.098 53.146 52.037 0.019 0.000 0.628 376 A CB -0.575 18.426 19.000 0.002 0.000 0.814 376 A HN 0.289 nan 8.150 nan 0.000 0.444 377 L N -1.154 120.017 121.223 -0.087 0.000 2.109 377 L HA -0.136 4.209 4.340 0.009 0.000 0.207 377 L C 2.603 179.241 176.870 -0.386 0.000 1.086 377 L CA 1.542 56.184 54.840 -0.330 0.000 0.760 377 L CB -0.442 41.444 42.059 -0.288 0.000 0.910 377 L HN 0.594 nan 8.230 nan 0.000 0.437 378 E N 0.292 120.437 120.200 -0.091 0.000 2.085 378 E HA -0.283 4.072 4.350 0.009 0.000 0.194 378 E C 2.098 178.724 176.600 0.043 0.000 0.994 378 E CA 1.447 57.858 56.400 0.018 0.000 0.801 378 E CB -0.103 29.640 29.700 0.071 0.000 0.743 378 E HN 0.353 nan 8.360 nan 0.000 0.453 379 F N 1.190 121.089 119.950 -0.086 0.000 2.031 379 F HA -0.151 4.380 4.527 0.007 0.000 0.295 379 F C 1.921 177.667 175.800 -0.090 0.000 1.133 379 F CA 1.524 59.481 58.000 -0.073 0.000 1.188 379 F CB -0.522 38.427 39.000 -0.084 0.000 0.974 379 F HN -0.009 nan 8.300 nan 0.000 0.473 380 L N -0.243 120.812 121.223 -0.280 0.000 2.081 380 L HA -0.305 4.040 4.340 0.009 0.000 0.212 380 L C 2.526 179.289 176.870 -0.179 0.000 1.080 380 L CA 1.996 56.609 54.840 -0.378 0.000 0.754 380 L CB -1.037 40.872 42.059 -0.250 0.000 0.893 380 L HN 0.346 nan 8.230 nan 0.000 0.433 381 H N -1.392 117.611 119.070 -0.112 0.000 2.428 381 H HA -0.089 4.471 4.556 0.007 0.000 0.296 381 H C 2.507 177.779 175.328 -0.093 0.000 1.062 381 H CA 0.934 56.943 56.048 -0.065 0.000 1.350 381 H CB 0.190 29.950 29.762 -0.003 0.000 1.403 381 H HN 0.417 nan 8.280 nan 0.000 0.533 382 S N 0.770 116.463 115.700 -0.013 0.000 2.423 382 S HA -0.116 4.360 4.470 0.009 0.000 0.231 382 S C 1.343 175.874 174.600 -0.117 0.000 1.014 382 S CA 1.177 59.347 58.200 -0.050 0.000 0.965 382 S CB -0.174 62.998 63.200 -0.047 0.000 0.785 382 S HN 0.365 nan 8.310 nan 0.000 0.495 383 N N 1.466 120.031 118.700 -0.225 0.000 2.295 383 N HA 0.207 4.952 4.740 0.009 0.000 0.221 383 N C -0.449 174.986 175.510 -0.126 0.000 1.129 383 N CA -0.023 52.895 53.050 -0.220 0.000 0.836 383 N CB 0.162 38.417 38.487 -0.387 0.000 1.040 383 N HN 0.115 nan 8.380 nan 0.000 0.494 384 Q N -1.646 118.112 119.800 -0.069 0.000 2.494 384 Q HA -0.148 4.197 4.340 0.009 0.000 0.266 384 Q C -0.826 175.170 176.000 -0.007 0.000 1.053 384 Q CA 0.554 56.338 55.803 -0.031 0.000 1.029 384 Q CB -2.361 26.355 28.738 -0.037 0.000 1.423 384 Q HN 0.208 nan 8.270 nan 0.000 0.516 385 V N 1.284 121.203 119.914 0.009 0.000 2.427 385 V HA 0.474 4.599 4.120 0.009 0.000 0.286 385 V C 0.620 176.817 176.094 0.172 0.000 1.034 385 V CA -0.553 61.777 62.300 0.049 0.000 0.893 385 V CB 1.621 33.431 31.823 -0.022 0.000 0.982 385 V HN 0.173 nan 8.190 nan 0.000 0.452 386 I N 4.457 125.128 120.570 0.168 0.000 2.339 386 I HA 0.334 4.509 4.170 0.009 0.000 0.290 386 I C 1.286 177.559 176.117 0.261 0.000 0.994 386 I CA -0.233 61.216 61.300 0.248 0.000 1.191 386 I CB 1.153 39.281 38.000 0.214 0.000 1.343 386 I HN 0.673 nan 8.210 nan 0.000 0.458 387 H N 6.709 125.922 119.070 0.239 0.000 2.276 387 H HA -0.025 4.536 4.556 0.008 0.000 0.301 387 H C 1.201 176.651 175.328 0.202 0.000 1.073 387 H CA 2.198 58.378 56.048 0.220 0.000 1.311 387 H CB 0.401 30.273 29.762 0.185 0.000 1.379 387 H HN 0.636 nan 8.280 nan 0.000 0.494 388 R N -1.260 119.490 120.500 0.417 0.000 3.590 388 R HA -0.179 4.166 4.340 0.009 0.000 0.463 388 R C -0.453 176.095 176.300 0.413 0.000 0.657 388 R CA 1.632 57.930 56.100 0.330 0.000 1.512 388 R CB -1.469 28.974 30.300 0.240 0.000 2.154 388 R HN 0.385 nan 8.270 nan 0.000 0.409 389 D N 0.268 121.008 120.400 0.566 0.000 2.957 389 D HA 0.212 4.858 4.640 0.009 0.000 0.352 389 D C -0.606 175.552 176.300 -0.237 0.000 1.352 389 D CA -0.333 53.747 54.000 0.133 0.000 0.831 389 D CB 0.542 41.410 40.800 0.113 0.000 1.147 389 D HN 0.011 nan 8.370 nan 0.000 0.467 390 I N 2.952 123.378 120.570 -0.240 0.000 2.483 390 I HA 0.111 4.286 4.170 0.009 0.000 0.291 390 I C 0.576 176.510 176.117 -0.304 0.000 1.112 390 I CA 0.339 61.438 61.300 -0.335 0.000 1.350 390 I CB -1.043 36.878 38.000 -0.132 0.000 1.419 390 I HN 0.197 nan 8.210 nan 0.000 0.523 391 K N 2.399 122.595 120.400 -0.340 0.000 2.579 391 K HA 0.368 4.693 4.320 0.009 0.000 0.284 391 K C 0.597 177.118 176.600 -0.132 0.000 0.990 391 K CA -0.604 55.533 56.287 -0.252 0.000 0.880 391 K CB 0.955 33.109 32.500 -0.576 0.000 1.488 391 K HN 0.211 nan 8.250 nan 0.000 0.425 392 S N 0.012 115.702 115.700 -0.017 0.000 2.402 392 S HA -0.227 4.248 4.470 0.009 0.000 0.233 392 S C 0.883 175.466 174.600 -0.029 0.000 1.030 392 S CA 2.022 60.221 58.200 -0.002 0.000 1.003 392 S CB -0.664 62.562 63.200 0.045 0.000 0.813 392 S HN 0.686 nan 8.310 nan 0.000 0.477 393 D N 2.094 122.464 120.400 -0.051 0.000 2.178 393 D HA -0.004 4.641 4.640 0.009 0.000 0.202 393 D C 1.324 177.586 176.300 -0.064 0.000 0.974 393 D CA 0.961 54.929 54.000 -0.053 0.000 0.841 393 D CB -0.216 40.543 40.800 -0.068 0.000 0.953 393 D HN 0.381 nan 8.370 nan 0.000 0.478 394 N N 0.133 118.779 118.700 -0.089 0.000 2.268 394 N HA 0.137 4.882 4.740 0.009 0.000 0.204 394 N C -0.432 175.057 175.510 -0.035 0.000 1.124 394 N CA 0.140 53.158 53.050 -0.053 0.000 0.838 394 N CB 0.792 39.257 38.487 -0.037 0.000 0.994 394 N HN 0.250 nan 8.380 nan 0.000 0.489 395 I N 1.790 122.333 120.570 -0.044 0.000 2.359 395 I HA 0.232 4.407 4.170 0.009 0.000 0.284 395 I C -0.187 175.910 176.117 -0.034 0.000 1.018 395 I CA -0.514 60.767 61.300 -0.032 0.000 1.173 395 I CB 1.262 39.242 38.000 -0.033 0.000 1.326 395 I HN -0.282 nan 8.210 nan 0.000 0.462 396 L N 6.505 127.707 121.223 -0.036 0.000 2.331 396 L HA 0.332 4.677 4.340 0.009 0.000 0.278 396 L C -0.582 176.251 176.870 -0.062 0.000 1.106 396 L CA -0.647 54.157 54.840 -0.061 0.000 0.824 396 L CB 0.819 42.827 42.059 -0.086 0.000 1.142 396 L HN 0.359 nan 8.230 nan 0.000 0.443 397 L N 2.815 123.998 121.223 -0.066 0.000 2.305 397 L HA 0.529 4.874 4.340 0.009 0.000 0.284 397 L C 0.570 177.397 176.870 -0.072 0.000 1.013 397 L CA 0.035 54.839 54.840 -0.060 0.000 0.819 397 L CB 1.391 43.422 42.059 -0.046 0.000 1.227 397 L HN 0.576 nan 8.230 nan 0.000 0.417 398 G N 3.820 112.579 108.800 -0.069 0.000 2.503 398 G HA2 0.310 4.275 3.960 0.009 0.000 0.257 398 G HA3 0.310 4.275 3.960 0.009 0.000 0.257 398 G C 0.987 175.856 174.900 -0.051 0.000 1.214 398 G CA -0.596 44.463 45.100 -0.069 0.000 0.839 398 G HN 0.603 nan 8.290 nan 0.000 0.559 399 M N 0.769 120.342 119.600 -0.044 0.000 2.539 399 M HA -0.066 4.419 4.480 0.009 0.000 0.261 399 M C 1.480 177.761 176.300 -0.031 0.000 1.069 399 M CA 0.876 56.157 55.300 -0.032 0.000 1.081 399 M CB -0.676 31.910 32.600 -0.023 0.000 1.412 399 M HN 0.572 nan 8.290 nan 0.000 0.482 400 D N 0.041 120.420 120.400 -0.034 0.000 2.234 400 D HA 0.019 4.664 4.640 0.009 0.000 0.205 400 D C 1.626 177.904 176.300 -0.037 0.000 0.962 400 D CA 1.649 55.629 54.000 -0.033 0.000 0.855 400 D CB 0.189 40.969 40.800 -0.034 0.000 0.951 400 D HN 0.510 nan 8.370 nan 0.000 0.500 401 G N -0.314 108.462 108.800 -0.040 0.000 2.195 401 G HA2 -0.252 3.713 3.960 0.009 0.000 0.224 401 G HA3 -0.252 3.713 3.960 0.009 0.000 0.224 401 G C 0.395 175.268 174.900 -0.045 0.000 0.990 401 G CA 0.552 45.627 45.100 -0.042 0.000 0.639 401 G HN 0.632 nan 8.290 nan 0.000 0.514 402 S N -0.577 115.096 115.700 -0.045 0.000 2.566 402 S HA 0.532 5.007 4.470 0.009 0.000 0.280 402 S C 0.147 174.719 174.600 -0.047 0.000 1.343 402 S CA 0.230 58.402 58.200 -0.046 0.000 1.036 402 S CB 2.249 65.421 63.200 -0.046 0.000 0.866 402 S HN 1.198 nan 8.310 nan 0.000 0.526 403 V N 2.562 122.450 119.914 -0.044 0.000 2.487 403 V HA 0.535 4.660 4.120 0.009 0.000 0.298 403 V C -0.188 175.888 176.094 -0.031 0.000 1.028 403 V CA -0.715 61.562 62.300 -0.038 0.000 0.860 403 V CB 1.530 33.332 31.823 -0.035 0.000 0.991 403 V HN 0.919 nan 8.190 nan 0.000 0.427 404 K N 3.690 124.076 120.400 -0.024 0.000 2.378 404 K HA 0.626 4.951 4.320 0.009 0.000 0.252 404 K C -1.417 175.202 176.600 0.032 0.000 0.931 404 K CA -0.928 55.359 56.287 0.001 0.000 0.794 404 K CB 2.699 35.194 32.500 -0.008 0.000 1.181 404 K HN 0.451 nan 8.250 nan 0.000 0.425 405 L N 1.783 123.057 121.223 0.085 0.000 2.312 405 L HA 0.450 4.796 4.340 0.009 0.000 0.281 405 L C -0.143 176.896 176.870 0.282 0.000 1.070 405 L CA 0.672 55.597 54.840 0.142 0.000 0.805 405 L CB 1.541 43.684 42.059 0.140 0.000 1.174 405 L HN 0.704 nan 8.230 nan 0.000 0.434 406 T N 1.901 116.599 114.554 0.240 0.000 2.742 406 T HA 0.380 4.735 4.350 0.009 0.000 0.282 406 T C -0.367 174.451 174.700 0.195 0.000 1.025 406 T CA 0.281 62.477 62.100 0.160 0.000 1.020 406 T CB 0.944 69.820 68.868 0.014 0.000 1.317 406 T HN 0.747 nan 8.240 nan 0.000 0.538 407 D N -0.573 119.756 120.400 -0.118 0.000 2.870 407 D HA -0.166 4.479 4.640 0.009 0.000 0.228 407 D C 0.165 176.294 176.300 -0.286 0.000 1.147 407 D CA 1.318 55.226 54.000 -0.153 0.000 0.757 407 D CB -1.468 39.330 40.800 -0.002 0.000 1.091 407 D HN 0.457 nan 8.370 nan 0.000 0.429 408 F N -1.854 117.969 119.950 -0.212 0.000 2.664 408 F HA 0.639 5.172 4.527 0.010 0.000 0.303 408 F C 1.093 176.796 175.800 -0.163 0.000 1.092 408 F CA 0.225 57.961 58.000 -0.440 0.000 1.305 408 F CB 0.244 39.129 39.000 -0.191 0.000 1.054 408 F HN 0.162 nan 8.300 nan 0.000 0.565 409 G N -0.617 108.020 108.800 -0.272 0.000 2.488 409 G HA2 0.205 4.170 3.960 0.009 0.000 0.301 409 G HA3 0.205 4.170 3.960 0.009 0.000 0.301 409 G C -0.810 174.040 174.900 -0.082 0.000 1.339 409 G CA -0.466 44.595 45.100 -0.065 0.000 0.803 409 G HN 0.043 nan 8.290 nan 0.000 0.482 410 F N 0.530 120.433 119.950 -0.078 0.000 2.084 410 F HA 0.055 4.587 4.527 0.008 0.000 0.296 410 F C 2.015 177.771 175.800 -0.074 0.000 1.111 410 F CA 1.337 59.300 58.000 -0.061 0.000 1.224 410 F CB -0.011 38.977 39.000 -0.020 0.000 0.991 410 F HN 0.315 nan 8.300 nan 0.000 0.471 411 C N 2.335 121.672 119.300 0.061 0.000 3.183 411 C HA 0.610 5.075 4.460 0.009 0.000 0.545 411 C C 0.927 175.830 174.990 -0.145 0.000 1.044 411 C CA 0.510 59.525 59.018 -0.005 0.000 1.117 411 C CB -2.350 25.499 27.740 0.181 0.000 1.393 411 C HN 0.554 nan 8.230 nan 0.000 0.611 412 A N 1.056 123.704 122.820 -0.286 0.000 2.330 412 A HA 0.113 4.438 4.320 0.009 0.000 0.222 412 A C 0.151 177.544 177.584 -0.320 0.000 2.836 412 A CA -0.458 51.374 52.037 -0.341 0.000 1.699 412 A CB -0.707 17.885 19.000 -0.682 0.000 0.291 412 A HN 0.623 nan 8.150 nan 0.000 0.657 413 Q N -0.722 118.900 119.800 -0.298 0.000 2.335 413 Q HA 0.447 4.793 4.340 0.009 0.000 0.180 413 Q C 0.488 176.391 176.000 -0.162 0.000 1.101 413 Q CA -0.647 55.012 55.803 -0.240 0.000 1.165 413 Q CB 0.638 29.203 28.738 -0.287 0.000 1.220 413 Q HN 0.650 nan 8.270 nan 0.000 0.626 414 I N 2.031 122.527 120.570 -0.123 0.000 2.886 414 I HA -0.074 4.101 4.170 0.009 0.000 0.293 414 I C -0.391 175.688 176.117 -0.063 0.000 1.157 414 I CA 0.903 62.156 61.300 -0.078 0.000 1.472 414 I CB -1.051 36.912 38.000 -0.063 0.000 1.492 414 I HN 0.594 nan 8.210 nan 0.000 0.652 424 M N 2.499 122.193 119.600 0.156 0.000 2.631 424 M HA 0.435 4.920 4.480 0.009 0.000 0.241 424 M C -0.936 175.416 176.300 0.088 0.000 1.255 424 M CA 0.360 55.735 55.300 0.125 0.000 0.983 424 M CB 0.373 33.031 32.600 0.096 0.000 1.580 424 M HN 0.044 nan 8.290 nan 0.000 0.464 425 V N -0.756 119.217 119.914 0.098 0.000 2.852 425 V HA 0.810 4.935 4.120 0.009 0.000 0.300 425 V C 0.208 176.356 176.094 0.090 0.000 1.205 425 V CA -0.384 61.960 62.300 0.074 0.000 0.940 425 V CB 1.556 33.416 31.823 0.063 0.000 1.047 425 V HN 0.675 nan 8.190 nan 0.000 0.429 426 G N 3.495 112.336 108.800 0.068 0.000 2.418 426 G HA2 0.170 4.135 3.960 0.009 0.000 0.206 426 G HA3 0.170 4.135 3.960 0.009 0.000 0.206 426 G C -0.142 174.795 174.900 0.062 0.000 1.202 426 G CA 0.265 45.414 45.100 0.083 0.000 1.061 426 G HN 1.715 nan 8.290 nan 0.000 0.563 427 T N -0.078 114.531 114.554 0.093 0.000 2.856 427 T HA 0.713 5.068 4.350 0.009 0.000 0.283 427 T C -2.675 171.979 174.700 -0.078 0.000 1.008 427 T CA -1.106 60.993 62.100 -0.001 0.000 0.997 427 T CB 2.400 71.261 68.868 -0.012 0.000 0.992 427 T HN 0.467 nan 8.240 nan 0.000 0.454 428 P HA 0.152 nan 4.420 nan 0.000 0.225 428 P C 0.546 177.152 177.300 -1.158 0.000 1.768 428 P CA -0.554 61.813 63.100 -1.222 0.000 0.943 428 P CB -1.266 29.826 31.700 -1.012 0.000 1.936 429 Y N -0.619 119.470 120.300 -0.350 0.000 2.617 429 Y HA -0.167 4.387 4.550 0.008 0.000 0.284 429 Y C 1.196 177.211 175.900 0.192 0.000 1.162 429 Y CA 0.147 58.290 58.100 0.072 0.000 1.399 429 Y CB -1.458 37.224 38.460 0.369 0.000 0.962 429 Y HN 0.302 nan 8.280 nan 0.000 0.576 430 W N -0.622 120.554 121.300 -0.208 0.000 3.107 430 W HA 0.401 5.065 4.660 0.007 0.000 0.293 430 W C 0.262 176.870 176.519 0.148 0.000 1.239 430 W CA -1.089 56.256 57.345 0.000 0.000 1.653 430 W CB -0.484 28.850 29.460 -0.209 0.000 1.068 430 W HN -0.207 nan 8.180 nan 0.000 0.615 431 M N 2.151 121.445 119.600 -0.511 0.000 2.248 431 M HA 0.335 4.820 4.480 0.009 0.000 0.337 431 M C 0.643 176.724 176.300 -0.366 0.000 1.121 431 M CA 0.046 55.130 55.300 -0.359 0.000 1.155 431 M CB 0.635 32.907 32.600 -0.546 0.000 1.514 431 M HN 0.077 nan 8.290 nan 0.000 0.452 432 A N 3.567 126.030 122.820 -0.595 0.000 2.304 432 A HA 0.402 4.727 4.320 0.009 0.000 0.271 432 A C -1.851 175.202 177.584 -0.884 0.000 1.091 432 A CA -1.507 49.773 52.037 -1.261 0.000 0.812 432 A CB -0.197 18.258 19.000 -0.908 0.000 1.056 432 A HN 0.600 nan 8.150 nan 0.000 0.489 433 P HA -0.242 nan 4.420 nan 0.000 0.216 433 P C 1.256 178.326 177.300 -0.383 0.000 1.154 433 P CA 1.842 64.600 63.100 -0.571 0.000 0.865 433 P CB 0.119 31.503 31.700 -0.527 0.000 0.789 434 E N -0.501 119.483 120.200 -0.359 0.000 2.274 434 E HA -0.070 4.285 4.350 0.009 0.000 0.194 434 E C 1.763 178.252 176.600 -0.184 0.000 0.996 434 E CA 1.027 57.307 56.400 -0.200 0.000 0.840 434 E CB -1.131 28.503 29.700 -0.110 0.000 0.772 434 E HN 0.123 nan 8.360 nan 0.000 0.491 435 V N 1.162 120.881 119.914 -0.326 0.000 2.379 435 V HA -0.119 4.006 4.120 0.009 0.000 0.243 435 V C 2.441 178.384 176.094 -0.253 0.000 1.035 435 V CA 1.142 63.219 62.300 -0.372 0.000 1.035 435 V CB -0.064 31.439 31.823 -0.533 0.000 0.673 435 V HN 0.136 nan 8.190 nan 0.000 0.457 436 V N 1.152 120.897 119.914 -0.282 0.000 3.141 436 V HA -0.109 4.016 4.120 0.009 0.000 0.265 436 V C 2.022 178.018 176.094 -0.163 0.000 1.126 436 V CA 2.129 64.290 62.300 -0.231 0.000 1.141 436 V CB -0.330 31.330 31.823 -0.272 0.000 0.743 436 V HN 0.834 nan 8.190 nan 0.000 0.492 437 T N -3.219 111.247 114.554 -0.147 0.000 3.174 437 T HA 0.246 4.601 4.350 0.009 0.000 0.269 437 T C 0.735 175.397 174.700 -0.062 0.000 1.017 437 T CA -0.431 61.609 62.100 -0.099 0.000 0.899 437 T CB -0.104 68.702 68.868 -0.102 0.000 1.077 437 T HN 0.429 nan 8.240 nan 0.000 0.552 438 R N 1.038 121.506 120.500 -0.054 0.000 3.416 438 R HA -0.121 4.224 4.340 0.009 0.000 0.263 438 R C -0.288 176.023 176.300 0.018 0.000 1.053 438 R CA 0.505 56.602 56.100 -0.005 0.000 0.705 438 R CB -1.214 29.082 30.300 -0.007 0.000 1.124 438 R HN 0.445 nan 8.270 nan 0.000 0.444 439 K N 0.343 120.757 120.400 0.023 0.000 2.148 439 K HA 0.549 4.874 4.320 0.009 0.000 0.239 439 K C 0.506 177.156 176.600 0.084 0.000 1.018 439 K CA -0.194 56.109 56.287 0.027 0.000 0.923 439 K CB 0.794 33.293 32.500 -0.002 0.000 1.117 439 K HN 0.217 nan 8.250 nan 0.000 0.477 440 A N 0.959 123.798 122.820 0.032 0.000 2.425 440 A HA 0.384 4.709 4.320 0.009 0.000 0.249 440 A C -0.649 176.965 177.584 0.051 0.000 1.084 440 A CA 0.062 52.089 52.037 -0.016 0.000 0.781 440 A CB -0.347 18.621 19.000 -0.055 0.000 1.019 440 A HN 0.637 nan 8.150 nan 0.000 0.490 441 Y N -0.562 119.713 120.300 -0.042 0.000 2.669 441 Y HA 0.852 5.406 4.550 0.008 0.000 0.335 441 Y C 0.277 176.154 175.900 -0.038 0.000 1.116 441 Y CA -0.625 57.448 58.100 -0.046 0.000 1.081 441 Y CB 0.744 39.173 38.460 -0.052 0.000 1.297 441 Y HN 0.893 nan 8.280 nan 0.000 0.484 442 G N -0.655 108.250 108.800 0.176 0.000 3.166 442 G HA2 0.501 4.466 3.960 0.009 0.000 0.267 442 G HA3 0.501 4.466 3.960 0.009 0.000 0.267 442 G C -2.567 172.386 174.900 0.089 0.000 1.256 442 G CA -1.731 43.400 45.100 0.051 0.000 0.859 442 G HN 0.382 nan 8.290 nan 0.000 0.590 443 P HA 0.037 nan 4.420 nan 0.000 0.222 443 P C 1.362 178.566 177.300 -0.161 0.000 1.147 443 P CA 0.976 63.875 63.100 -0.335 0.000 0.790 443 P CB 0.199 31.383 31.700 -0.861 0.000 0.780 444 K N -0.205 120.176 120.400 -0.033 0.000 2.515 444 K HA -0.043 4.282 4.320 0.009 0.000 0.196 444 K C 1.683 178.371 176.600 0.148 0.000 1.038 444 K CA 0.942 57.272 56.287 0.072 0.000 0.967 444 K CB -0.506 32.033 32.500 0.066 0.000 0.780 444 K HN 0.175 nan 8.250 nan 0.000 0.483 445 V N -1.335 118.661 119.914 0.137 0.000 2.626 445 V HA -0.184 3.941 4.120 0.009 0.000 0.252 445 V C 1.359 177.592 176.094 0.232 0.000 1.067 445 V CA 1.619 63.997 62.300 0.129 0.000 1.081 445 V CB -0.273 31.538 31.823 -0.021 0.000 0.686 445 V HN 0.107 nan 8.190 nan 0.000 0.468 446 D N 0.738 121.290 120.400 0.253 0.000 2.183 446 D HA -0.025 4.621 4.640 0.009 0.000 0.203 446 D C 2.197 178.639 176.300 0.237 0.000 0.969 446 D CA 1.185 55.351 54.000 0.277 0.000 0.842 446 D CB -0.005 41.017 40.800 0.369 0.000 0.957 446 D HN 0.414 nan 8.370 nan 0.000 0.484 447 I N 0.413 121.123 120.570 0.234 0.000 2.252 447 I HA -0.198 3.977 4.170 0.009 0.000 0.245 447 I C 2.358 178.550 176.117 0.124 0.000 1.102 447 I CA 0.674 62.066 61.300 0.154 0.000 1.385 447 I CB -0.977 37.098 38.000 0.125 0.000 1.064 447 I HN 0.248 nan 8.210 nan 0.000 0.414 448 W N 2.398 123.715 121.300 0.029 0.000 2.354 448 W HA -0.210 4.455 4.660 0.008 0.000 0.315 448 W C 2.586 179.141 176.519 0.061 0.000 1.206 448 W CA 1.880 59.235 57.345 0.017 0.000 1.290 448 W CB -0.544 28.923 29.460 0.012 0.000 1.152 448 W HN 0.090 nan 8.180 nan 0.000 0.489 449 S N 1.537 117.483 115.700 0.410 0.000 2.387 449 S HA -0.264 4.211 4.470 0.009 0.000 0.230 449 S C 1.750 176.448 174.600 0.163 0.000 1.035 449 S CA 1.681 60.087 58.200 0.343 0.000 1.014 449 S CB -0.957 62.447 63.200 0.339 0.000 0.836 449 S HN 0.292 nan 8.310 nan 0.000 0.466 450 L N 2.146 123.436 121.223 0.111 0.000 2.042 450 L HA -0.014 4.331 4.340 0.009 0.000 0.210 450 L C 2.308 179.213 176.870 0.058 0.000 1.076 450 L CA 2.052 56.946 54.840 0.090 0.000 0.749 450 L CB -1.300 40.822 42.059 0.105 0.000 0.893 450 L HN 0.306 nan 8.230 nan 0.000 0.432 451 G N -0.206 108.544 108.800 -0.084 0.000 2.422 451 G HA2 -0.216 3.749 3.960 0.009 0.000 0.218 451 G HA3 -0.216 3.749 3.960 0.009 0.000 0.218 451 G C 1.513 176.331 174.900 -0.137 0.000 1.146 451 G CA 0.954 45.936 45.100 -0.195 0.000 0.769 451 G HN 0.383 nan 8.290 nan 0.000 0.547 452 I N 0.487 120.994 120.570 -0.105 0.000 2.252 452 I HA -0.060 4.115 4.170 0.009 0.000 0.245 452 I C 2.634 178.833 176.117 0.138 0.000 1.102 452 I CA 1.023 62.342 61.300 0.033 0.000 1.385 452 I CB -0.868 37.260 38.000 0.213 0.000 1.064 452 I HN 0.257 nan 8.210 nan 0.000 0.414 453 M N 0.796 120.491 119.600 0.160 0.000 2.149 453 M HA -0.195 4.291 4.480 0.009 0.000 0.261 453 M C 2.331 178.719 176.300 0.147 0.000 1.064 453 M CA 2.105 57.504 55.300 0.164 0.000 1.102 453 M CB -0.077 32.597 32.600 0.124 0.000 1.369 453 M HN 0.198 nan 8.290 nan 0.000 0.408 454 A N 0.337 123.258 122.820 0.169 0.000 1.933 454 A HA -0.139 4.186 4.320 0.009 0.000 0.218 454 A C 1.980 179.703 177.584 0.233 0.000 1.175 454 A CA 1.632 53.826 52.037 0.261 0.000 0.628 454 A CB -0.945 18.301 19.000 0.410 0.000 0.814 454 A HN 0.612 nan 8.150 nan 0.000 0.444 455 I N -0.778 119.848 120.570 0.094 0.000 2.252 455 I HA -0.228 3.947 4.170 0.009 0.000 0.245 455 I C 2.556 178.694 176.117 0.035 0.000 1.102 455 I CA 1.616 62.927 61.300 0.017 0.000 1.385 455 I CB -0.318 37.634 38.000 -0.080 0.000 1.064 455 I HN 0.543 nan 8.210 nan 0.000 0.414 456 E N 1.289 121.516 120.200 0.047 0.000 2.058 456 E HA -0.273 4.082 4.350 0.009 0.000 0.194 456 E C 2.372 178.997 176.600 0.041 0.000 0.997 456 E CA 1.588 58.002 56.400 0.024 0.000 0.801 456 E CB -0.054 29.680 29.700 0.058 0.000 0.746 456 E HN 0.395 nan 8.360 nan 0.000 0.450 457 M N -0.048 119.600 119.600 0.079 0.000 2.108 457 M HA -0.161 4.325 4.480 0.009 0.000 0.261 457 M C 2.421 178.766 176.300 0.074 0.000 1.066 457 M CA 1.005 56.349 55.300 0.073 0.000 1.107 457 M CB -0.185 32.467 32.600 0.087 0.000 1.356 457 M HN 0.231 nan 8.290 nan 0.000 0.406 458 I N 0.382 121.024 120.570 0.120 0.000 2.761 458 I HA -0.136 4.039 4.170 0.009 0.000 0.261 458 I C 1.874 178.030 176.117 0.066 0.000 1.198 458 I CA 1.437 62.812 61.300 0.125 0.000 1.482 458 I CB -0.137 38.020 38.000 0.262 0.000 1.100 458 I HN 0.217 nan 8.210 nan 0.000 0.445 459 E N -0.032 120.189 120.200 0.035 0.000 2.400 459 E HA 0.193 4.549 4.350 0.009 0.000 0.195 459 E C 1.547 178.143 176.600 -0.006 0.000 1.012 459 E CA 0.653 57.054 56.400 0.001 0.000 0.875 459 E CB 0.144 29.826 29.700 -0.029 0.000 0.859 459 E HN 0.499 nan 8.360 nan 0.000 0.498 460 G N 2.471 111.271 108.800 -0.001 0.000 2.157 460 G HA2 -0.286 3.679 3.960 0.009 0.000 0.248 460 G HA3 -0.286 3.679 3.960 0.009 0.000 0.248 460 G C 0.018 174.906 174.900 -0.020 0.000 0.979 460 G CA 0.726 45.822 45.100 -0.006 0.000 0.650 460 G HN 0.410 nan 8.290 nan 0.000 0.529 461 E N -0.937 119.240 120.200 -0.039 0.000 2.396 461 E HA 0.548 4.903 4.350 0.009 0.000 0.280 461 E C -3.364 173.159 176.600 -0.128 0.000 1.065 461 E CA -1.990 54.369 56.400 -0.069 0.000 0.831 461 E CB 1.897 31.559 29.700 -0.064 0.000 1.272 461 E HN 0.115 nan 8.360 nan 0.000 0.443 462 P HA 0.256 nan 4.420 nan 0.000 0.274 462 P C -2.393 174.682 177.300 -0.374 0.000 1.237 462 P CA -1.223 61.599 63.100 -0.463 0.000 0.793 462 P CB 0.315 31.416 31.700 -0.999 0.000 0.977 463 P HA 0.111 nan 4.420 nan 0.000 0.276 463 P C -0.392 176.772 177.300 -0.228 0.000 1.252 463 P CA -0.207 62.672 63.100 -0.370 0.000 0.802 463 P CB 0.286 31.669 31.700 -0.528 0.000 1.035 464 Y N -3.217 117.073 120.300 -0.017 0.000 4.841 464 Y HA -0.224 4.331 4.550 0.008 0.000 0.242 464 Y C 1.626 177.530 175.900 0.005 0.000 1.002 464 Y CA -0.348 57.761 58.100 0.016 0.000 2.011 464 Y CB -2.492 36.006 38.460 0.063 0.000 1.554 464 Y HN 0.109 nan 8.280 nan 0.000 0.618 465 L N 1.293 122.554 121.223 0.063 0.000 2.051 465 L HA -0.223 4.122 4.340 0.009 0.000 0.214 465 L C 1.595 178.501 176.870 0.060 0.000 1.076 465 L CA 2.370 57.235 54.840 0.041 0.000 0.758 465 L CB -0.383 41.668 42.059 -0.013 0.000 0.890 465 L HN 0.344 nan 8.230 nan 0.000 0.433 466 N N -0.811 117.924 118.700 0.058 0.000 2.235 466 N HA 0.035 4.780 4.740 0.009 0.000 0.209 466 N C 0.019 175.571 175.510 0.069 0.000 1.122 466 N CA 0.001 53.083 53.050 0.053 0.000 0.845 466 N CB 0.391 38.899 38.487 0.034 0.000 1.004 466 N HN 0.334 nan 8.380 nan 0.000 0.499 467 E N 1.052 121.316 120.200 0.107 0.000 2.319 467 E HA 0.136 4.491 4.350 0.009 0.000 0.268 467 E C -0.138 176.503 176.600 0.069 0.000 1.050 467 E CA -0.559 55.907 56.400 0.109 0.000 0.878 467 E CB 0.657 30.473 29.700 0.192 0.000 1.066 467 E HN 0.028 nan 8.360 nan 0.000 0.406 468 N N 4.095 122.820 118.700 0.042 0.000 2.497 468 N HA 0.051 4.796 4.740 0.009 0.000 0.268 468 N C -1.918 173.593 175.510 0.000 0.000 1.171 468 N CA -1.296 51.765 53.050 0.019 0.000 0.948 468 N CB 1.039 39.531 38.487 0.008 0.000 1.069 468 N HN 0.244 nan 8.380 nan 0.000 0.460 469 P HA -0.192 nan 4.420 nan 0.000 0.217 469 P C 1.527 178.792 177.300 -0.059 0.000 1.162 469 P CA 1.448 64.528 63.100 -0.033 0.000 0.901 469 P CB 0.253 31.940 31.700 -0.021 0.000 0.793 470 L N -1.571 119.628 121.223 -0.039 0.000 2.056 470 L HA -0.147 4.198 4.340 0.009 0.000 0.207 470 L C 2.806 179.667 176.870 -0.016 0.000 1.078 470 L CA 1.386 56.205 54.840 -0.035 0.000 0.749 470 L CB -0.523 41.518 42.059 -0.030 0.000 0.901 470 L HN -0.124 nan 8.230 nan 0.000 0.433 471 R N 0.145 120.638 120.500 -0.012 0.000 2.081 471 R HA -0.172 4.173 4.340 0.009 0.000 0.235 471 R C 2.311 178.624 176.300 0.022 0.000 1.131 471 R CA 1.367 57.484 56.100 0.029 0.000 0.960 471 R CB -0.225 30.090 30.300 0.023 0.000 0.856 471 R HN 0.336 nan 8.270 nan 0.000 0.436 472 A N 1.160 123.920 122.820 -0.099 0.000 1.902 472 A HA -0.134 4.191 4.320 0.009 0.000 0.217 472 A C 2.191 179.532 177.584 -0.404 0.000 1.181 472 A CA 1.244 53.057 52.037 -0.374 0.000 0.623 472 A CB -0.539 18.179 19.000 -0.470 0.000 0.818 472 A HN 0.345 nan 8.150 nan 0.000 0.443 473 L N -2.113 118.972 121.223 -0.232 0.000 2.046 473 L HA -0.202 4.143 4.340 0.009 0.000 0.208 473 L C 2.632 179.427 176.870 -0.124 0.000 1.077 473 L CA 1.919 56.642 54.840 -0.194 0.000 0.747 473 L CB -0.735 41.245 42.059 -0.132 0.000 0.896 473 L HN 0.623 nan 8.230 nan 0.000 0.432 474 Y N 0.755 120.970 120.300 -0.141 0.000 2.181 474 Y HA -0.222 4.333 4.550 0.009 0.000 0.288 474 Y C 2.319 178.174 175.900 -0.076 0.000 1.146 474 Y CA 1.423 59.467 58.100 -0.093 0.000 1.164 474 Y CB -0.182 38.238 38.460 -0.066 0.000 0.982 474 Y HN -0.005 nan 8.280 nan 0.000 0.515 475 L N -0.338 120.820 121.223 -0.108 0.000 2.056 475 L HA -0.220 4.125 4.340 0.009 0.000 0.207 475 L C 2.417 179.216 176.870 -0.119 0.000 1.078 475 L CA 1.396 56.171 54.840 -0.108 0.000 0.749 475 L CB -0.515 41.591 42.059 0.079 0.000 0.901 475 L HN 0.286 nan 8.230 nan 0.000 0.433 476 I N -0.105 120.376 120.570 -0.148 0.000 2.286 476 I HA -0.256 3.919 4.170 0.009 0.000 0.248 476 I C 2.719 178.743 176.117 -0.155 0.000 1.115 476 I CA 1.114 62.370 61.300 -0.072 0.000 1.392 476 I CB -0.404 37.510 38.000 -0.143 0.000 1.065 476 I HN 0.190 nan 8.210 nan 0.000 0.418 477 A N 0.414 123.091 122.820 -0.238 0.000 2.015 477 A HA -0.160 4.165 4.320 0.009 0.000 0.219 477 A C 2.319 179.749 177.584 -0.256 0.000 1.163 477 A CA 2.214 54.100 52.037 -0.253 0.000 0.646 477 A CB -0.706 18.151 19.000 -0.239 0.000 0.806 477 A HN 0.537 nan 8.150 nan 0.000 0.448 478 T N -4.015 110.342 114.554 -0.329 0.000 3.114 478 T HA 0.058 4.413 4.350 0.009 0.000 0.240 478 T C 1.503 176.119 174.700 -0.140 0.000 0.983 478 T CA 0.766 62.696 62.100 -0.284 0.000 1.151 478 T CB -0.407 68.158 68.868 -0.504 0.000 0.974 478 T HN 0.234 nan 8.240 nan 0.000 0.442 479 N N 1.439 120.075 118.700 -0.106 0.000 2.354 479 N HA 0.306 5.051 4.740 0.009 0.000 0.179 479 N C 1.673 177.222 175.510 0.065 0.000 1.021 479 N CA 1.334 54.381 53.050 -0.004 0.000 0.887 479 N CB -0.285 38.223 38.487 0.035 0.000 0.974 479 N HN 0.741 nan 8.380 nan 0.000 0.437 480 G N -0.286 108.574 108.800 0.101 0.000 4.766 480 G HA2 -0.352 3.613 3.960 0.009 0.000 0.314 480 G HA3 -0.352 3.613 3.960 0.009 0.000 0.314 480 G C 0.342 175.482 174.900 0.400 0.000 1.427 480 G CA 0.812 46.086 45.100 0.291 0.000 1.024 480 G HN 0.586 nan 8.290 nan 0.000 0.754 481 T N 2.859 117.542 114.554 0.215 0.000 2.913 481 T HA 0.599 4.954 4.350 0.009 0.000 0.297 481 T C -1.532 173.216 174.700 0.081 0.000 1.029 481 T CA -0.239 61.909 62.100 0.080 0.000 1.104 481 T CB 1.932 70.762 68.868 -0.065 0.000 0.964 481 T HN 0.668 nan 8.240 nan 0.000 0.532 482 P HA 0.240 nan 4.420 nan 0.000 0.276 482 P C -0.557 176.670 177.300 -0.122 0.000 1.252 482 P CA -0.574 62.447 63.100 -0.131 0.000 0.802 482 P CB 0.616 32.062 31.700 -0.422 0.000 1.035 483 E N 1.579 121.706 120.200 -0.121 0.000 2.166 483 E HA 0.146 4.501 4.350 0.009 0.000 0.279 483 E C -0.252 176.282 176.600 -0.110 0.000 1.095 483 E CA -0.557 55.791 56.400 -0.085 0.000 0.888 483 E CB 0.091 29.762 29.700 -0.047 0.000 1.041 483 E HN 0.265 nan 8.360 nan 0.000 0.414 484 L N 4.681 125.842 121.223 -0.103 0.000 2.456 484 L HA -0.025 4.320 4.340 0.009 0.000 0.272 484 L C 1.374 178.200 176.870 -0.073 0.000 1.189 484 L CA 0.783 55.562 54.840 -0.102 0.000 0.846 484 L CB 1.022 43.015 42.059 -0.111 0.000 1.111 484 L HN 0.839 nan 8.230 nan 0.000 0.475 485 Q N 1.958 121.720 119.800 -0.065 0.000 2.137 485 Q HA -0.069 4.276 4.340 0.009 0.000 0.198 485 Q C -0.076 175.904 176.000 -0.033 0.000 0.960 485 Q CA 1.273 57.049 55.803 -0.045 0.000 0.847 485 Q CB 0.217 28.931 28.738 -0.040 0.000 0.915 485 Q HN 0.580 nan 8.270 nan 0.000 0.448 486 N N -0.422 118.259 118.700 -0.032 0.000 2.733 486 N HA 0.143 4.888 4.740 0.009 0.000 0.271 486 N C -2.386 173.110 175.510 -0.025 0.000 1.720 486 N CA -0.878 52.159 53.050 -0.021 0.000 0.803 486 N CB 1.473 39.955 38.487 -0.008 0.000 1.208 486 N HN -0.077 nan 8.380 nan 0.000 0.498 487 P HA -0.180 nan 4.420 nan 0.000 0.216 487 P C 0.741 178.024 177.300 -0.029 0.000 1.150 487 P CA 1.289 64.358 63.100 -0.051 0.000 0.843 487 P CB 0.389 32.056 31.700 -0.055 0.000 0.787 488 E N 0.334 120.524 120.200 -0.016 0.000 2.114 488 E HA -0.221 4.134 4.350 0.009 0.000 0.199 488 E C 1.729 178.334 176.600 0.009 0.000 1.008 488 E CA 1.456 57.854 56.400 -0.004 0.000 0.810 488 E CB -0.953 28.745 29.700 -0.002 0.000 0.739 488 E HN 0.335 nan 8.360 nan 0.000 0.456 489 K N 0.197 120.606 120.400 0.015 0.000 2.288 489 K HA 0.022 4.348 4.320 0.009 0.000 0.201 489 K C 0.205 176.843 176.600 0.062 0.000 1.048 489 K CA 0.274 56.582 56.287 0.034 0.000 0.956 489 K CB -0.136 32.385 32.500 0.035 0.000 0.746 489 K HN 0.152 nan 8.250 nan 0.000 0.461 490 L N 2.641 123.898 121.223 0.057 0.000 2.360 490 L HA 0.046 4.391 4.340 0.009 0.000 0.276 490 L C 0.808 177.739 176.870 0.102 0.000 1.121 490 L CA -0.503 54.402 54.840 0.108 0.000 0.845 490 L CB 0.669 42.727 42.059 -0.002 0.000 1.143 490 L HN 0.111 nan 8.230 nan 0.000 0.452 491 S N 2.289 118.092 115.700 0.172 0.000 2.576 491 S HA 0.162 4.637 4.470 0.009 0.000 0.272 491 S C 1.231 175.907 174.600 0.126 0.000 1.352 491 S CA -0.087 58.199 58.200 0.144 0.000 1.021 491 S CB 1.423 64.729 63.200 0.178 0.000 0.887 491 S HN 0.710 nan 8.310 nan 0.000 0.542 492 A N 2.478 125.357 122.820 0.099 0.000 1.933 492 A HA -0.039 4.286 4.320 0.009 0.000 0.218 492 A C 2.126 179.786 177.584 0.127 0.000 1.175 492 A CA 1.555 53.641 52.037 0.082 0.000 0.628 492 A CB -1.159 17.881 19.000 0.066 0.000 0.814 492 A HN 1.108 nan 8.150 nan 0.000 0.444 493 I N -4.547 116.137 120.570 0.189 0.000 2.315 493 I HA -0.098 4.077 4.170 0.009 0.000 0.248 493 I C 2.295 178.609 176.117 0.329 0.000 1.117 493 I CA 1.612 63.087 61.300 0.291 0.000 1.404 493 I CB -0.528 37.660 38.000 0.314 0.000 1.071 493 I HN 0.162 nan 8.210 nan 0.000 0.419 494 F N 2.716 122.665 119.950 -0.001 0.000 2.186 494 F HA -0.003 4.527 4.527 0.006 0.000 0.299 494 F C 2.610 178.260 175.800 -0.250 0.000 1.090 494 F CA 1.269 59.022 58.000 -0.413 0.000 1.307 494 F CB -0.576 38.222 39.000 -0.337 0.000 1.019 494 F HN -0.051 nan 8.300 nan 0.000 0.489 495 R N 0.006 120.422 120.500 -0.139 0.000 2.092 495 R HA -0.163 4.182 4.340 0.009 0.000 0.231 495 R C 2.189 178.401 176.300 -0.146 0.000 1.119 495 R CA 1.427 57.381 56.100 -0.244 0.000 0.970 495 R CB -0.742 29.472 30.300 -0.144 0.000 0.864 495 R HN 0.363 nan 8.270 nan 0.000 0.440 496 D N 0.301 120.705 120.400 0.007 0.000 2.097 496 D HA -0.197 4.449 4.640 0.009 0.000 0.195 496 D C 1.687 177.976 176.300 -0.017 0.000 0.989 496 D CA 1.034 55.081 54.000 0.077 0.000 0.827 496 D CB 0.031 40.985 40.800 0.256 0.000 0.966 496 D HN 0.071 nan 8.370 nan 0.000 0.456 497 F N 1.628 121.401 119.950 -0.294 0.000 2.069 497 F HA -0.190 4.340 4.527 0.005 0.000 0.298 497 F C 2.316 177.883 175.800 -0.390 0.000 1.113 497 F CA 1.301 58.930 58.000 -0.617 0.000 1.214 497 F CB -0.561 38.085 39.000 -0.590 0.000 0.978 497 F HN -0.068 nan 8.300 nan 0.000 0.474 498 L N 0.193 121.158 121.223 -0.430 0.000 2.012 498 L HA -0.287 4.058 4.340 0.009 0.000 0.210 498 L C 2.374 178.977 176.870 -0.445 0.000 1.073 498 L CA 1.516 56.048 54.840 -0.513 0.000 0.748 498 L CB -0.956 40.777 42.059 -0.543 0.000 0.891 498 L HN 0.204 nan 8.230 nan 0.000 0.431 499 N N -0.145 118.362 118.700 -0.321 0.000 2.205 499 N HA -0.156 4.589 4.740 0.009 0.000 0.186 499 N C 1.890 177.273 175.510 -0.212 0.000 1.015 499 N CA 0.988 53.901 53.050 -0.229 0.000 0.862 499 N CB -0.087 38.318 38.487 -0.137 0.000 0.986 499 N HN 0.286 nan 8.380 nan 0.000 0.429 500 R N 0.098 120.445 120.500 -0.255 0.000 2.153 500 R HA 0.093 4.438 4.340 0.009 0.000 0.218 500 R C 2.150 178.299 176.300 -0.251 0.000 1.072 500 R CA 0.309 56.289 56.100 -0.200 0.000 0.990 500 R CB -0.900 29.297 30.300 -0.173 0.000 0.889 500 R HN 0.306 nan 8.270 nan 0.000 0.452 501 C N 0.222 119.268 119.300 -0.422 0.000 2.485 501 C HA 0.162 4.627 4.460 0.009 0.000 0.278 501 C C 1.921 176.706 174.990 -0.342 0.000 1.356 501 C CA 0.085 58.869 59.018 -0.390 0.000 1.747 501 C CB -0.452 26.955 27.740 -0.554 0.000 2.001 501 C HN 0.270 nan 8.230 nan 0.000 0.501 502 L N 0.552 121.508 121.223 -0.444 0.000 2.912 502 L HA 0.240 4.585 4.340 0.009 0.000 0.240 502 L C 0.018 176.785 176.870 -0.172 0.000 1.262 502 L CA 0.139 54.593 54.840 -0.644 0.000 1.058 502 L CB -0.540 41.049 42.059 -0.783 0.000 1.383 502 L HN 0.316 nan 8.230 nan 0.000 0.512 503 D N 0.750 121.169 120.400 0.032 0.000 2.312 503 D HA 0.124 4.769 4.640 0.009 0.000 0.252 503 D C 1.040 177.506 176.300 0.277 0.000 1.150 503 D CA -0.114 53.954 54.000 0.113 0.000 0.870 503 D CB 1.472 42.303 40.800 0.051 0.000 1.153 503 D HN 0.189 nan 8.370 nan 0.000 0.457 504 M N 1.229 120.972 119.600 0.238 0.000 2.213 504 M HA -0.121 4.364 4.480 0.009 0.000 0.263 504 M C 0.810 177.147 176.300 0.062 0.000 1.062 504 M CA 0.865 56.260 55.300 0.159 0.000 1.105 504 M CB 0.003 32.651 32.600 0.080 0.000 1.385 504 M HN 0.304 nan 8.290 nan 0.000 0.417 505 D N 1.188 121.624 120.400 0.060 0.000 2.344 505 D HA 0.068 4.713 4.640 0.009 0.000 0.253 505 D C 0.947 177.274 176.300 0.044 0.000 1.255 505 D CA -0.042 53.978 54.000 0.033 0.000 0.894 505 D CB 1.412 42.228 40.800 0.026 0.000 1.067 505 D HN -0.099 nan 8.370 nan 0.000 0.492 506 V N 4.721 124.654 119.914 0.031 0.000 2.324 506 V HA -0.271 3.854 4.120 0.009 0.000 0.250 506 V C 2.248 178.364 176.094 0.036 0.000 1.060 506 V CA 1.828 64.151 62.300 0.038 0.000 1.042 506 V CB -0.426 31.409 31.823 0.021 0.000 0.650 506 V HN 0.618 nan 8.190 nan 0.000 0.450 507 E N -0.375 119.840 120.200 0.025 0.000 2.153 507 E HA -0.199 4.156 4.350 0.009 0.000 0.194 507 E C 2.204 178.820 176.600 0.026 0.000 0.988 507 E CA 0.978 57.391 56.400 0.022 0.000 0.811 507 E CB -0.092 29.617 29.700 0.015 0.000 0.746 507 E HN 0.597 nan 8.360 nan 0.000 0.466 508 K N 0.470 120.888 120.400 0.030 0.000 2.305 508 K HA 0.034 4.359 4.320 0.009 0.000 0.199 508 K C 0.925 177.544 176.600 0.032 0.000 1.047 508 K CA -0.084 56.221 56.287 0.029 0.000 0.976 508 K CB 0.158 32.674 32.500 0.026 0.000 0.765 508 K HN -0.104 nan 8.250 nan 0.000 0.474 509 R N 1.366 121.893 120.500 0.044 0.000 2.537 509 R HA 0.043 4.388 4.340 0.009 0.000 0.280 509 R C 0.128 176.450 176.300 0.037 0.000 1.058 509 R CA -0.014 56.114 56.100 0.046 0.000 1.057 509 R CB 0.555 30.909 30.300 0.089 0.000 0.973 509 R HN 0.105 nan 8.270 nan 0.000 0.438 510 G N 1.955 110.765 108.800 0.017 0.000 2.544 510 G HA2 0.155 4.120 3.960 0.009 0.000 0.242 510 G HA3 0.155 4.120 3.960 0.009 0.000 0.242 510 G C -0.501 174.432 174.900 0.055 0.000 1.247 510 G CA -0.336 44.784 45.100 0.034 0.000 0.840 510 G HN 0.722 nan 8.290 nan 0.000 0.578 511 S N 0.074 115.820 115.700 0.076 0.000 2.722 511 S HA 0.630 5.105 4.470 0.009 0.000 0.292 511 S C 1.554 176.234 174.600 0.133 0.000 1.135 511 S CA 0.045 58.306 58.200 0.102 0.000 1.003 511 S CB 1.671 64.924 63.200 0.088 0.000 1.067 511 S HN 1.215 nan 8.310 nan 0.000 0.546 512 A N 1.071 124.000 122.820 0.183 0.000 1.883 512 A HA -0.118 4.207 4.320 0.009 0.000 0.217 512 A C 2.136 179.803 177.584 0.138 0.000 1.186 512 A CA 1.946 54.084 52.037 0.167 0.000 0.624 512 A CB -1.044 18.057 19.000 0.168 0.000 0.822 512 A HN 0.914 nan 8.150 nan 0.000 0.444 513 K N -0.425 120.051 120.400 0.126 0.000 2.057 513 K HA -0.192 4.133 4.320 0.009 0.000 0.207 513 K C 1.979 178.642 176.600 0.106 0.000 1.049 513 K CA 1.769 58.119 56.287 0.104 0.000 0.931 513 K CB -0.156 32.397 32.500 0.088 0.000 0.714 513 K HN 0.650 nan 8.250 nan 0.000 0.440 514 E N 0.340 120.605 120.200 0.108 0.000 2.072 514 E HA -0.154 4.201 4.350 0.009 0.000 0.191 514 E C 1.931 178.626 176.600 0.159 0.000 0.985 514 E CA 1.042 57.510 56.400 0.114 0.000 0.801 514 E CB 0.015 29.775 29.700 0.100 0.000 0.750 514 E HN 0.270 nan 8.360 nan 0.000 0.452 515 L N 0.656 121.988 121.223 0.182 0.000 2.291 515 L HA -0.108 4.237 4.340 0.009 0.000 0.214 515 L C 2.172 179.221 176.870 0.298 0.000 1.120 515 L CA 0.349 55.354 54.840 0.275 0.000 0.799 515 L CB -0.145 42.062 42.059 0.247 0.000 0.925 515 L HN 0.180 nan 8.230 nan 0.000 0.446 516 L N -0.545 120.797 121.223 0.198 0.000 2.265 516 L HA -0.202 4.143 4.340 0.009 0.000 0.215 516 L C 2.091 179.041 176.870 0.134 0.000 1.117 516 L CA 1.126 56.055 54.840 0.149 0.000 0.782 516 L CB -0.201 41.919 42.059 0.102 0.000 0.914 516 L HN 0.390 nan 8.230 nan 0.000 0.441 517 Q N -1.860 118.028 119.800 0.147 0.000 2.360 517 Q HA 0.021 4.367 4.340 0.009 0.000 0.202 517 Q C 0.421 176.502 176.000 0.135 0.000 0.915 517 Q CA -0.146 55.723 55.803 0.110 0.000 0.943 517 Q CB 0.116 28.904 28.738 0.083 0.000 1.064 517 Q HN 0.378 nan 8.270 nan 0.000 0.511 518 H N 1.197 120.356 119.070 0.148 0.000 2.815 518 H HA -0.026 4.538 4.556 0.013 0.000 0.350 518 H C 0.905 176.319 175.328 0.143 0.000 1.080 518 H CA 0.429 56.594 56.048 0.195 0.000 1.433 518 H CB 1.445 31.431 29.762 0.374 0.000 1.432 518 H HN 0.071 nan 8.280 nan 0.000 0.592 519 Q N 4.162 123.867 119.800 -0.158 0.000 2.152 519 Q HA -0.185 4.160 4.340 0.009 0.000 0.206 519 Q C 1.878 177.990 176.000 0.187 0.000 0.985 519 Q CA 1.714 57.517 55.803 -0.000 0.000 0.863 519 Q CB -0.595 28.094 28.738 -0.081 0.000 0.904 519 Q HN 0.715 nan 8.270 nan 0.000 0.422 520 F N 0.088 120.234 119.950 0.326 0.000 2.120 520 F HA -0.190 4.341 4.527 0.006 0.000 0.300 520 F C 1.460 177.197 175.800 -0.106 0.000 1.095 520 F CA 1.434 59.488 58.000 0.091 0.000 1.249 520 F CB -0.319 38.662 39.000 -0.031 0.000 0.995 520 F HN 0.138 nan 8.300 nan 0.000 0.480 521 L N 0.135 121.230 121.223 -0.213 0.000 2.275 521 L HA -0.183 4.162 4.340 0.009 0.000 0.215 521 L C 2.223 178.929 176.870 -0.274 0.000 1.119 521 L CA 0.905 55.524 54.840 -0.369 0.000 0.790 521 L CB -0.734 41.234 42.059 -0.151 0.000 0.919 521 L HN 0.079 nan 8.230 nan 0.000 0.443 522 K N 0.874 121.178 120.400 -0.161 0.000 2.288 522 K HA -0.060 4.265 4.320 0.009 0.000 0.201 522 K C 1.566 178.079 176.600 -0.146 0.000 1.048 522 K CA 0.982 57.198 56.287 -0.118 0.000 0.956 522 K CB -0.091 32.374 32.500 -0.058 0.000 0.746 522 K HN 0.436 nan 8.250 nan 0.000 0.461 523 I N -1.773 118.673 120.570 -0.207 0.000 3.855 523 I HA 0.230 4.405 4.170 0.009 0.000 0.327 523 I C 0.519 176.485 176.117 -0.253 0.000 1.359 523 I CA -0.784 60.404 61.300 -0.187 0.000 1.142 523 I CB -0.325 37.592 38.000 -0.139 0.000 1.041 523 I HN -0.206 nan 8.210 nan 0.000 0.403 524 A N 1.190 123.829 122.820 -0.301 0.000 2.466 524 A HA 0.385 4.711 4.320 0.009 0.000 0.238 524 A C 0.493 177.962 177.584 -0.191 0.000 1.074 524 A CA -0.074 51.784 52.037 -0.298 0.000 0.774 524 A CB 0.228 19.051 19.000 -0.295 0.000 1.015 524 A HN 0.471 nan 8.150 nan 0.000 0.498 525 K N 1.423 121.719 120.400 -0.172 0.000 2.106 525 K HA 0.460 4.785 4.320 0.009 0.000 0.246 525 K C -2.465 174.071 176.600 -0.107 0.000 0.987 525 K CA -1.761 54.454 56.287 -0.121 0.000 0.904 525 K CB 0.764 33.200 32.500 -0.106 0.000 1.071 525 K HN 0.552 nan 8.250 nan 0.000 0.453 526 P HA 0.012 nan 4.420 nan 0.000 0.271 526 P C 0.559 177.817 177.300 -0.070 0.000 1.216 526 P CA 0.089 63.146 63.100 -0.072 0.000 0.776 526 P CB 0.594 32.260 31.700 -0.057 0.000 0.881 527 L N 1.924 123.107 121.223 -0.067 0.000 2.197 527 L HA -0.246 4.099 4.340 0.009 0.000 0.215 527 L C 2.461 179.300 176.870 -0.052 0.000 1.095 527 L CA 2.191 56.994 54.840 -0.061 0.000 0.764 527 L CB -0.969 41.057 42.059 -0.056 0.000 0.897 527 L HN 0.485 nan 8.230 nan 0.000 0.436 528 S N -1.211 114.461 115.700 -0.047 0.000 2.507 528 S HA -0.128 4.347 4.470 0.009 0.000 0.235 528 S C 2.029 176.605 174.600 -0.040 0.000 0.988 528 S CA 0.816 58.992 58.200 -0.040 0.000 0.944 528 S CB -0.441 62.738 63.200 -0.036 0.000 0.762 528 S HN 0.568 nan 8.310 nan 0.000 0.526 529 S N 1.761 117.433 115.700 -0.046 0.000 2.481 529 S HA 0.124 4.600 4.470 0.009 0.000 0.231 529 S C 1.654 176.229 174.600 -0.042 0.000 0.996 529 S CA 0.496 58.668 58.200 -0.045 0.000 0.942 529 S CB -0.752 62.415 63.200 -0.056 0.000 0.768 529 S HN 0.580 nan 8.310 nan 0.000 0.520 530 L N 0.876 122.073 121.223 -0.043 0.000 2.270 530 L HA 0.005 4.350 4.340 0.009 0.000 0.210 530 L C 2.821 179.672 176.870 -0.032 0.000 1.104 530 L CA 0.991 55.808 54.840 -0.038 0.000 0.804 530 L CB -1.334 40.701 42.059 -0.041 0.000 0.937 530 L HN 0.282 nan 8.230 nan 0.000 0.450 531 T N 1.129 115.664 114.554 -0.031 0.000 2.592 531 T HA -0.163 4.192 4.350 0.009 0.000 0.267 531 T C -0.402 174.284 174.700 -0.022 0.000 1.060 531 T CA 2.221 64.305 62.100 -0.026 0.000 1.167 531 T CB -1.228 67.626 68.868 -0.025 0.000 0.863 531 T HN 0.317 nan 8.240 nan 0.000 0.431 532 P HA 0.035 nan 4.420 nan 0.000 0.222 532 P C 1.500 178.790 177.300 -0.017 0.000 1.147 532 P CA 0.891 63.980 63.100 -0.018 0.000 0.790 532 P CB -0.220 31.470 31.700 -0.018 0.000 0.780 533 L N -0.922 120.289 121.223 -0.019 0.000 2.068 533 L HA -0.033 4.312 4.340 0.009 0.000 0.204 533 L C 2.788 179.648 176.870 -0.016 0.000 1.076 533 L CA 1.027 55.856 54.840 -0.017 0.000 0.753 533 L CB -0.753 41.294 42.059 -0.020 0.000 0.910 533 L HN -0.148 nan 8.230 nan 0.000 0.439 534 I N 0.380 120.938 120.570 -0.019 0.000 2.208 534 I HA -0.290 3.885 4.170 0.009 0.000 0.245 534 I C 2.832 178.940 176.117 -0.015 0.000 1.097 534 I CA 1.241 62.529 61.300 -0.019 0.000 1.363 534 I CB -0.452 37.533 38.000 -0.024 0.000 1.051 534 I HN 0.202 nan 8.210 nan 0.000 0.413 535 A N 0.813 123.624 122.820 -0.014 0.000 1.873 535 A HA -0.123 4.202 4.320 0.009 0.000 0.215 535 A C 2.566 180.144 177.584 -0.009 0.000 1.186 535 A CA 1.736 53.766 52.037 -0.011 0.000 0.616 535 A CB -0.903 18.090 19.000 -0.011 0.000 0.823 535 A HN 0.411 nan 8.150 nan 0.000 0.442 536 A N -0.286 122.529 122.820 -0.009 0.000 1.978 536 A HA 0.145 4.470 4.320 0.009 0.000 0.220 536 A C 2.419 179.999 177.584 -0.006 0.000 1.170 536 A CA 2.116 54.148 52.037 -0.007 0.000 0.636 536 A CB -0.828 18.167 19.000 -0.008 0.000 0.810 536 A HN 0.986 nan 8.150 nan 0.000 0.448 537 A N -0.126 122.689 122.820 -0.007 0.000 1.854 537 A HA -0.071 4.254 4.320 0.009 0.000 0.214 537 A C 2.031 179.612 177.584 -0.005 0.000 1.192 537 A CA 1.553 53.586 52.037 -0.006 0.000 0.611 537 A CB -0.366 18.629 19.000 -0.008 0.000 0.832 537 A HN 0.481 nan 8.150 nan 0.000 0.442 538 K N -0.242 120.154 120.400 -0.006 0.000 2.439 538 K HA -0.031 4.294 4.320 0.009 0.000 0.197 538 K C 1.329 177.928 176.600 -0.002 0.000 1.041 538 K CA 0.860 57.145 56.287 -0.004 0.000 0.970 538 K CB 0.110 32.606 32.500 -0.005 0.000 0.773 538 K HN 0.380 nan 8.250 nan 0.000 0.479 539 E N 0.046 120.244 120.200 -0.003 0.000 2.276 539 E HA 0.022 4.377 4.350 0.009 0.000 0.193 539 E C 1.297 177.896 176.600 -0.001 0.000 0.983 539 E CA 0.324 56.723 56.400 -0.002 0.000 0.861 539 E CB 0.315 30.014 29.700 -0.002 0.000 0.817 539 E HN 0.201 nan 8.360 nan 0.000 0.485 540 A N 1.743 124.562 122.820 -0.001 0.000 2.265 540 A HA 0.062 4.387 4.320 0.009 0.000 0.213 540 A C 0.066 177.650 177.584 0.000 0.000 1.255 540 A CA 0.710 52.746 52.037 -0.001 0.000 0.862 540 A CB -0.990 18.009 19.000 -0.001 0.000 0.852 540 A HN 0.199 nan 8.150 nan 0.000 0.484 541 T N -4.313 110.241 114.554 0.000 0.000 0.587 541 T HA 0.360 4.716 4.350 0.009 0.000 0.768 541 T C -0.428 174.273 174.700 0.001 0.000 0.992 541 T CA 1.294 63.395 62.100 0.001 0.000 4.050 541 T CB -2.334 66.535 68.868 0.002 0.000 2.287 541 T HN 2.271 nan 8.240 nan 0.000 0.395 542 K N 0.000 120.401 120.400 0.001 0.000 2.780 542 K HA 0.000 4.325 4.320 0.009 0.000 0.191 542 K CA 0.000 56.288 56.287 0.001 0.000 0.838 542 K CB 0.000 32.500 32.500 0.000 0.000 1.064 542 K HN 0.000 nan 8.250 nan 0.000 0.543