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 2zva_1_A DATA FIRST_RESID 238 DATA SEQUENCE PAWEIPRESI KLVKKLGAGQ FGEVWMGYYN NSTKVAVKTL KPGTMSVQAF DATA SEQUENCE LEEANLMKTL QHDKLVRLYA VVTKEEPIYI ITEFMAKGSL LDFLKSDEGG DATA SEQUENCE KVLLPKLIDF SAQIAEGMAY IERKNYIHRD LRAANVLVSE SLMCKIADFG DATA SEQUENCE LARVIEXXXX TAREGAKFPI KWTAPEAINF GCFTIKSNVW SFGILLYEIV DATA SEQUENCE TYGKIPYPGR TNADVMSALS QGYRMPRMEN CPDELYDIMK MCWKEKAEER DATA SEQUENCE PTFDYLQSVL DDFYT 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 238 P HA 0.000 nan 4.420 nan 0.000 0.216 238 P C 0.000 177.346 177.300 0.077 0.000 1.155 238 P CA 0.000 63.186 63.100 0.143 0.000 0.800 238 P CB 0.000 31.871 31.700 0.285 0.000 0.726 239 A N -0.339 122.468 122.820 -0.022 0.000 3.046 239 A HA 0.294 4.619 4.320 0.007 0.000 0.259 239 A C -0.263 177.115 177.584 -0.343 0.000 1.843 239 A CA 0.246 52.197 52.037 -0.143 0.000 1.451 239 A CB -1.468 17.407 19.000 -0.210 0.000 1.025 239 A HN 0.511 nan 8.150 nan 0.000 0.625 240 W N -0.838 120.468 121.300 0.009 0.000 2.741 240 W HA 0.273 4.937 4.660 0.006 0.000 0.317 240 W C 0.675 177.208 176.519 0.023 0.000 1.029 240 W CA -0.256 57.095 57.345 0.009 0.000 1.511 240 W CB 0.500 29.963 29.460 0.005 0.000 1.025 240 W HN 0.503 nan 8.180 nan 0.000 0.554 241 E N 2.696 123.018 120.200 0.204 0.000 2.316 241 E HA 0.338 4.692 4.350 0.007 0.000 0.275 241 E C -0.230 176.446 176.600 0.127 0.000 1.029 241 E CA -0.031 56.461 56.400 0.153 0.000 0.871 241 E CB 0.290 30.058 29.700 0.113 0.000 1.022 241 E HN 0.253 nan 8.360 nan 0.000 0.418 242 I N 1.065 121.725 120.570 0.150 0.000 2.785 242 I HA 0.640 4.814 4.170 0.007 0.000 0.302 242 I C -2.406 173.800 176.117 0.149 0.000 1.069 242 I CA -3.070 58.333 61.300 0.173 0.000 1.045 242 I CB 2.005 40.171 38.000 0.277 0.000 1.236 242 I HN 0.318 nan 8.210 nan 0.000 0.429 243 P HA 0.110 nan 4.420 nan 0.000 0.266 243 P C 0.257 177.619 177.300 0.104 0.000 1.195 243 P CA -0.176 62.975 63.100 0.084 0.000 0.768 243 P CB 0.682 32.416 31.700 0.057 0.000 0.838 244 R N 2.118 122.660 120.500 0.069 0.000 2.105 244 R HA -0.207 4.138 4.340 0.007 0.000 0.239 244 R C 1.305 177.662 176.300 0.095 0.000 1.135 244 R CA 1.732 57.881 56.100 0.082 0.000 0.967 244 R CB -0.127 30.174 30.300 0.001 0.000 0.861 244 R HN 0.453 nan 8.270 nan 0.000 0.442 245 E N 0.005 120.235 120.200 0.049 0.000 2.204 245 E HA -0.132 4.223 4.350 0.007 0.000 0.195 245 E C 1.567 178.175 176.600 0.014 0.000 0.990 245 E CA 1.465 57.880 56.400 0.026 0.000 0.821 245 E CB -0.001 29.701 29.700 0.004 0.000 0.750 245 E HN 0.361 nan 8.360 nan 0.000 0.477 246 S N 0.203 115.912 115.700 0.015 0.000 2.754 246 S HA 0.072 4.547 4.470 0.007 0.000 0.223 246 S C 0.439 175.045 174.600 0.010 0.000 0.951 246 S CA -0.115 58.044 58.200 -0.068 0.000 0.954 246 S CB -0.066 63.042 63.200 -0.153 0.000 0.780 246 S HN -0.010 nan 8.310 nan 0.000 0.509 247 I N 1.688 122.314 120.570 0.094 0.000 2.478 247 I HA 0.429 4.603 4.170 0.007 0.000 0.287 247 I C -0.677 175.480 176.117 0.068 0.000 1.042 247 I CA -0.480 60.895 61.300 0.125 0.000 1.067 247 I CB 2.044 40.158 38.000 0.191 0.000 1.233 247 I HN 0.131 nan 8.210 nan 0.000 0.431 248 K N 6.075 126.510 120.400 0.058 0.000 2.339 248 K HA 0.564 4.888 4.320 0.007 0.000 0.264 248 K C -1.017 175.581 176.600 -0.005 0.000 0.986 248 K CA -0.798 55.510 56.287 0.034 0.000 0.866 248 K CB 2.054 34.601 32.500 0.078 0.000 1.103 248 K HN 0.260 nan 8.250 nan 0.000 0.441 249 L N 3.398 124.550 121.223 -0.119 0.000 2.305 249 L HA 0.157 4.501 4.340 0.007 0.000 0.281 249 L C 0.836 177.718 176.870 0.019 0.000 1.085 249 L CA 0.171 54.904 54.840 -0.179 0.000 0.813 249 L CB 1.338 42.978 42.059 -0.697 0.000 1.157 249 L HN 0.522 nan 8.230 nan 0.000 0.436 250 V N 1.156 121.210 119.914 0.233 0.000 2.840 250 V HA 0.229 4.353 4.120 0.007 0.000 0.234 250 V C 0.417 176.733 176.094 0.370 0.000 1.159 250 V CA 0.164 62.618 62.300 0.256 0.000 1.194 250 V CB 0.167 32.085 31.823 0.159 0.000 0.971 250 V HN 0.708 nan 8.190 nan 0.000 0.494 251 K N 1.523 122.101 120.400 0.297 0.000 2.471 251 K HA 0.368 4.693 4.320 0.007 0.000 0.252 251 K C -0.855 175.524 176.600 -0.369 0.000 0.938 251 K CA -0.587 55.703 56.287 0.005 0.000 0.796 251 K CB 2.004 34.490 32.500 -0.023 0.000 1.161 251 K HN 0.092 nan 8.250 nan 0.000 0.425 252 K N 4.933 124.786 120.400 -0.912 0.000 2.297 252 K HA 0.162 4.486 4.320 0.007 0.000 0.286 252 K C 0.433 176.690 176.600 -0.572 0.000 1.053 252 K CA -0.057 55.445 56.287 -1.307 0.000 0.940 252 K CB 0.600 32.293 32.500 -1.345 0.000 1.019 252 K HN 0.624 nan 8.250 nan 0.000 0.475 253 L N 2.447 123.411 121.223 -0.431 0.000 2.500 253 L HA 0.334 4.679 4.340 0.007 0.000 0.219 253 L C 0.958 177.741 176.870 -0.144 0.000 1.057 253 L CA -0.074 54.652 54.840 -0.189 0.000 0.854 253 L CB 0.760 42.778 42.059 -0.068 0.000 1.078 253 L HN 0.772 nan 8.230 nan 0.000 0.480 254 G N -0.334 108.367 108.800 -0.164 0.000 2.703 254 G HA2 0.671 4.635 3.960 0.007 0.000 0.294 254 G HA3 0.671 4.635 3.960 0.007 0.000 0.294 254 G C -2.024 172.829 174.900 -0.078 0.000 1.451 254 G CA -0.024 45.020 45.100 -0.094 0.000 0.869 254 G HN -0.017 nan 8.290 nan 0.000 0.516 255 A N 0.036 122.828 122.820 -0.046 0.000 2.357 255 A HA 0.915 5.240 4.320 0.007 0.000 0.295 255 A C 0.328 177.906 177.584 -0.009 0.000 1.121 255 A CA 0.118 52.144 52.037 -0.018 0.000 0.742 255 A CB 1.391 20.374 19.000 -0.029 0.000 1.181 255 A HN 1.727 nan 8.150 nan 0.000 0.454 256 G N -0.305 108.504 108.800 0.014 0.000 2.601 256 G HA2 0.429 4.393 3.960 0.007 0.000 0.317 256 G HA3 0.429 4.393 3.960 0.007 0.000 0.317 256 G C 0.543 175.395 174.900 -0.080 0.000 1.246 256 G CA -0.060 45.035 45.100 -0.009 0.000 1.012 256 G HN 0.773 nan 8.290 nan 0.000 0.494 257 Q N -1.181 118.482 119.800 -0.227 0.000 2.224 257 Q HA -0.044 4.300 4.340 0.007 0.000 0.203 257 Q C 1.050 176.778 176.000 -0.452 0.000 0.970 257 Q CA 1.397 56.935 55.803 -0.440 0.000 0.865 257 Q CB -0.112 28.168 28.738 -0.762 0.000 0.922 257 Q HN 0.498 nan 8.270 nan 0.000 0.445 258 F N -0.988 118.978 119.950 0.027 0.000 2.695 258 F HA 0.410 4.941 4.527 0.007 0.000 0.303 258 F C 1.032 176.841 175.800 0.016 0.000 1.091 258 F CA 0.460 58.475 58.000 0.026 0.000 1.300 258 F CB 1.168 40.204 39.000 0.060 0.000 1.071 258 F HN 0.157 nan 8.300 nan 0.000 0.578 259 G N -0.284 108.607 108.800 0.151 0.000 2.373 259 G HA2 0.238 4.202 3.960 0.007 0.000 0.250 259 G HA3 0.238 4.202 3.960 0.007 0.000 0.250 259 G C -1.467 173.520 174.900 0.144 0.000 1.304 259 G CA -0.929 44.248 45.100 0.128 0.000 0.948 259 G HN 0.016 nan 8.290 nan 0.000 0.474 260 E N -1.585 118.734 120.200 0.197 0.000 2.393 260 E HA 0.621 4.975 4.350 0.007 0.000 0.273 260 E C -1.251 175.498 176.600 0.249 0.000 0.918 260 E CA -0.900 55.625 56.400 0.207 0.000 0.773 260 E CB 3.091 32.989 29.700 0.329 0.000 1.275 260 E HN 0.440 nan 8.360 nan 0.000 0.451 261 V N 1.219 121.209 119.914 0.127 0.000 2.487 261 V HA 0.480 4.604 4.120 0.007 0.000 0.298 261 V C -1.233 174.872 176.094 0.018 0.000 1.028 261 V CA -0.852 61.529 62.300 0.134 0.000 0.860 261 V CB 0.776 32.640 31.823 0.068 0.000 0.991 261 V HN 0.597 nan 8.190 nan 0.000 0.427 262 W N 3.614 124.905 121.300 -0.015 0.000 2.864 262 W HA 0.704 5.368 4.660 0.007 0.000 0.343 262 W C -0.096 176.379 176.519 -0.074 0.000 1.109 262 W CA -0.780 56.534 57.345 -0.051 0.000 1.192 262 W CB 1.917 31.316 29.460 -0.101 0.000 1.426 262 W HN 0.347 nan 8.180 nan 0.000 0.529 263 M N 2.906 122.558 119.600 0.088 0.000 2.209 263 M HA 0.654 5.138 4.480 0.007 0.000 0.355 263 M C -0.195 175.981 176.300 -0.207 0.000 1.171 263 M CA 0.406 55.586 55.300 -0.200 0.000 1.069 263 M CB 0.449 32.815 32.600 -0.391 0.000 1.622 263 M HN 0.684 nan 8.290 nan 0.000 0.459 264 G N 3.767 112.340 108.800 -0.379 0.000 2.846 264 G HA2 0.646 4.610 3.960 0.007 0.000 0.299 264 G HA3 0.646 4.610 3.960 0.007 0.000 0.299 264 G C -2.319 172.217 174.900 -0.607 0.000 1.242 264 G CA -0.350 44.541 45.100 -0.348 0.000 0.800 264 G HN 0.596 nan 8.290 nan 0.000 0.538 265 Y N -0.925 119.376 120.300 0.002 0.000 2.396 265 Y HA 0.433 4.986 4.550 0.006 0.000 0.332 265 Y C -1.248 174.708 175.900 0.093 0.000 1.034 265 Y CA -0.834 57.288 58.100 0.037 0.000 1.057 265 Y CB 2.274 40.734 38.460 0.001 0.000 1.220 265 Y HN 0.607 nan 8.280 nan 0.000 0.440 266 Y N 4.651 125.051 120.300 0.167 0.000 2.477 266 Y HA 0.305 4.859 4.550 0.007 0.000 0.349 266 Y C 0.366 176.320 175.900 0.090 0.000 0.977 266 Y CA -0.534 57.635 58.100 0.114 0.000 1.214 266 Y CB 0.110 38.628 38.460 0.097 0.000 1.124 266 Y HN 0.802 nan 8.280 nan 0.000 0.521 267 N N 5.092 123.564 118.700 -0.381 0.000 2.754 267 N HA -0.302 4.442 4.740 0.007 0.000 0.248 267 N C 0.147 175.571 175.510 -0.143 0.000 1.093 267 N CA 1.241 54.075 53.050 -0.359 0.000 0.699 267 N CB -1.200 36.941 38.487 -0.576 0.000 1.016 267 N HN 1.000 nan 8.380 nan 0.000 0.552 268 N N -2.820 115.840 118.700 -0.066 0.000 2.282 268 N HA -0.289 4.456 4.740 0.007 0.000 0.222 268 N C 1.012 176.461 175.510 -0.103 0.000 0.937 268 N CA 2.101 55.080 53.050 -0.118 0.000 2.775 268 N CB -1.477 36.931 38.487 -0.131 0.000 0.817 268 N HN 0.382 nan 8.380 nan 0.000 0.463 269 S N 0.450 116.136 115.700 -0.023 0.000 2.349 269 S HA -0.040 4.434 4.470 0.007 0.000 0.216 269 S C 0.784 175.466 174.600 0.136 0.000 1.033 269 S CA 1.565 59.781 58.200 0.027 0.000 1.021 269 S CB -0.161 63.057 63.200 0.031 0.000 0.968 269 S HN 0.525 nan 8.310 nan 0.000 0.426 270 T N 2.904 117.583 114.554 0.209 0.000 2.743 270 T HA 0.261 4.615 4.350 0.007 0.000 0.293 270 T C -0.216 174.677 174.700 0.322 0.000 0.945 270 T CA -0.336 61.907 62.100 0.238 0.000 1.030 270 T CB 1.055 70.028 68.868 0.174 0.000 0.912 270 T HN 0.166 nan 8.240 nan 0.000 0.483 271 K N 3.439 124.004 120.400 0.275 0.000 2.379 271 K HA 0.372 4.696 4.320 0.007 0.000 0.284 271 K C -0.168 176.475 176.600 0.072 0.000 1.044 271 K CA -0.391 55.916 56.287 0.034 0.000 0.974 271 K CB 0.187 32.696 32.500 0.015 0.000 0.962 271 K HN 0.522 nan 8.250 nan 0.000 0.474 272 V N -0.054 119.805 119.914 -0.092 0.000 3.160 272 V HA 0.862 4.986 4.120 0.007 0.000 0.310 272 V C -1.109 174.975 176.094 -0.016 0.000 1.181 272 V CA -1.121 61.230 62.300 0.085 0.000 1.047 272 V CB 1.629 33.564 31.823 0.187 0.000 1.068 272 V HN 0.810 nan 8.190 nan 0.000 0.441 273 A N 1.384 124.287 122.820 0.138 0.000 2.330 273 A HA 0.887 5.211 4.320 0.007 0.000 0.327 273 A C -0.726 176.909 177.584 0.085 0.000 1.155 273 A CA -0.687 51.447 52.037 0.160 0.000 0.803 273 A CB 1.538 20.701 19.000 0.272 0.000 1.208 273 A HN 1.448 nan 8.150 nan 0.000 0.477 274 V N 2.704 122.663 119.914 0.076 0.000 2.409 274 V HA 0.396 4.520 4.120 0.007 0.000 0.291 274 V C 0.079 176.242 176.094 0.115 0.000 1.020 274 V CA -0.709 61.604 62.300 0.022 0.000 0.848 274 V CB 1.551 33.254 31.823 -0.200 0.000 0.990 274 V HN 0.902 nan 8.190 nan 0.000 0.430 275 K N 2.502 123.002 120.400 0.166 0.000 2.211 275 K HA 0.532 4.856 4.320 0.007 0.000 0.275 275 K C -0.488 176.352 176.600 0.399 0.000 1.024 275 K CA -0.260 56.195 56.287 0.281 0.000 0.887 275 K CB 1.225 33.893 32.500 0.280 0.000 1.084 275 K HN 0.734 nan 8.250 nan 0.000 0.463 276 T N 4.468 119.224 114.554 0.337 0.000 2.767 276 T HA 0.219 4.573 4.350 0.007 0.000 0.284 276 T C -0.792 173.925 174.700 0.029 0.000 0.973 276 T CA -0.610 61.652 62.100 0.270 0.000 0.996 276 T CB 0.597 69.621 68.868 0.261 0.000 0.927 276 T HN 0.420 nan 8.240 nan 0.000 0.456 277 L N 4.539 125.549 121.223 -0.355 0.000 2.313 277 L HA 0.415 4.759 4.340 0.007 0.000 0.282 277 L C 0.351 177.075 176.870 -0.244 0.000 1.092 277 L CA -0.141 54.293 54.840 -0.677 0.000 0.831 277 L CB 0.294 41.551 42.059 -1.337 0.000 1.159 277 L HN 0.450 nan 8.230 nan 0.000 0.442 278 K N 7.332 127.668 120.400 -0.106 0.000 2.338 278 K HA 0.315 4.639 4.320 0.007 0.000 0.290 278 K C -2.284 174.294 176.600 -0.038 0.000 1.069 278 K CA -1.663 54.606 56.287 -0.029 0.000 0.941 278 K CB 0.555 33.068 32.500 0.021 0.000 1.023 278 K HN 0.437 nan 8.250 nan 0.000 0.477 279 P HA -0.030 nan 4.420 nan 0.000 0.264 279 P C 0.477 177.770 177.300 -0.011 0.000 1.183 279 P CA 0.762 63.836 63.100 -0.044 0.000 0.763 279 P CB 0.808 32.484 31.700 -0.039 0.000 0.807 280 G N 2.210 111.007 108.800 -0.005 0.000 2.320 280 G HA2 -0.340 3.624 3.960 0.007 0.000 0.242 280 G HA3 -0.340 3.624 3.960 0.007 0.000 0.242 280 G C 1.261 176.189 174.900 0.047 0.000 1.033 280 G CA 0.770 45.879 45.100 0.015 0.000 0.620 280 G HN 0.601 nan 8.290 nan 0.000 0.517 281 T N -1.572 113.030 114.554 0.080 0.000 2.701 281 T HA 0.362 4.716 4.350 0.007 0.000 0.263 281 T C 1.477 176.317 174.700 0.233 0.000 1.040 281 T CA 1.469 63.676 62.100 0.178 0.000 1.147 281 T CB 0.053 69.058 68.868 0.228 0.000 0.865 281 T HN 0.407 nan 8.240 nan 0.000 0.426 282 M N 1.700 121.394 119.600 0.155 0.000 2.423 282 M HA 0.444 4.929 4.480 0.007 0.000 0.335 282 M C 0.261 176.563 176.300 0.003 0.000 1.177 282 M CA -0.678 54.624 55.300 0.003 0.000 1.038 282 M CB 2.030 34.582 32.600 -0.081 0.000 1.641 282 M HN 0.260 nan 8.290 nan 0.000 0.455 283 S N 0.765 116.461 115.700 -0.007 0.000 2.563 283 S HA 0.026 4.500 4.470 0.007 0.000 0.284 283 S C 0.906 175.526 174.600 0.034 0.000 1.331 283 S CA -0.305 57.898 58.200 0.006 0.000 1.047 283 S CB 0.861 64.060 63.200 -0.001 0.000 0.859 283 S HN 0.625 nan 8.310 nan 0.000 0.514 284 V N 4.484 124.419 119.914 0.034 0.000 2.453 284 V HA -0.083 4.041 4.120 0.007 0.000 0.247 284 V C 2.283 178.438 176.094 0.102 0.000 1.048 284 V CA 2.530 64.875 62.300 0.075 0.000 1.049 284 V CB -1.065 30.780 31.823 0.037 0.000 0.672 284 V HN 1.063 nan 8.190 nan 0.000 0.457 285 Q N 1.433 121.264 119.800 0.051 0.000 2.029 285 Q HA -0.198 4.146 4.340 0.007 0.000 0.209 285 Q C 2.122 178.136 176.000 0.023 0.000 0.999 285 Q CA 3.434 59.255 55.803 0.030 0.000 0.857 285 Q CB -0.895 27.849 28.738 0.010 0.000 0.926 285 Q HN 0.651 nan 8.270 nan 0.000 0.415 286 A N -0.625 122.206 122.820 0.017 0.000 1.968 286 A HA -0.040 4.284 4.320 0.007 0.000 0.217 286 A C 1.953 179.533 177.584 -0.006 0.000 1.169 286 A CA 0.972 52.998 52.037 -0.019 0.000 0.638 286 A CB -0.875 18.093 19.000 -0.054 0.000 0.812 286 A HN 0.634 nan 8.150 nan 0.000 0.446 287 F N 0.453 120.350 119.950 -0.088 0.000 2.171 287 F HA -0.061 4.470 4.527 0.007 0.000 0.300 287 F C 1.651 177.422 175.800 -0.049 0.000 1.090 287 F CA 1.517 59.474 58.000 -0.072 0.000 1.293 287 F CB -0.096 38.881 39.000 -0.040 0.000 1.013 287 F HN 0.124 nan 8.300 nan 0.000 0.486 288 L N -0.119 121.073 121.223 -0.051 0.000 2.418 288 L HA -0.045 4.299 4.340 0.007 0.000 0.218 288 L C 2.188 178.961 176.870 -0.162 0.000 1.125 288 L CA 0.732 55.491 54.840 -0.135 0.000 0.835 288 L CB -0.585 41.477 42.059 0.005 0.000 0.953 288 L HN 0.110 nan 8.230 nan 0.000 0.454 289 E N 1.189 121.314 120.200 -0.125 0.000 2.147 289 E HA -0.320 4.034 4.350 0.007 0.000 0.199 289 E C 1.939 178.450 176.600 -0.149 0.000 1.005 289 E CA 1.858 58.190 56.400 -0.114 0.000 0.810 289 E CB 0.022 29.669 29.700 -0.087 0.000 0.736 289 E HN 0.466 nan 8.360 nan 0.000 0.460 290 E N -0.575 119.507 120.200 -0.196 0.000 2.038 290 E HA -0.252 4.103 4.350 0.007 0.000 0.195 290 E C 1.976 178.441 176.600 -0.226 0.000 1.000 290 E CA 1.339 57.629 56.400 -0.185 0.000 0.803 290 E CB -0.336 29.232 29.700 -0.220 0.000 0.750 290 E HN 0.352 nan 8.360 nan 0.000 0.448 291 A N 1.262 123.914 122.820 -0.279 0.000 1.877 291 A HA -0.227 4.098 4.320 0.007 0.000 0.216 291 A C 1.965 179.329 177.584 -0.367 0.000 1.186 291 A CA 1.711 53.556 52.037 -0.321 0.000 0.620 291 A CB -0.758 18.069 19.000 -0.289 0.000 0.822 291 A HN 0.309 nan 8.150 nan 0.000 0.443 292 N N -0.047 118.487 118.700 -0.277 0.000 2.094 292 N HA -0.167 4.577 4.740 0.007 0.000 0.191 292 N C 1.660 177.028 175.510 -0.235 0.000 1.023 292 N CA 1.538 54.442 53.050 -0.244 0.000 0.857 292 N CB -0.594 37.809 38.487 -0.139 0.000 1.013 292 N HN 0.553 nan 8.380 nan 0.000 0.426 293 L N 0.542 121.639 121.223 -0.210 0.000 2.093 293 L HA -0.022 4.322 4.340 0.007 0.000 0.208 293 L C 2.140 178.792 176.870 -0.364 0.000 1.085 293 L CA 0.977 55.693 54.840 -0.208 0.000 0.755 293 L CB -0.089 41.887 42.059 -0.138 0.000 0.904 293 L HN 0.116 nan 8.230 nan 0.000 0.435 294 M N -1.004 118.329 119.600 -0.446 0.000 2.319 294 M HA -0.184 4.300 4.480 0.007 0.000 0.265 294 M C 2.046 178.049 176.300 -0.496 0.000 1.068 294 M CA 1.329 56.295 55.300 -0.556 0.000 1.118 294 M CB -0.242 32.035 32.600 -0.540 0.000 1.395 294 M HN 0.139 nan 8.290 nan 0.000 0.435 295 K N 0.209 120.273 120.400 -0.560 0.000 2.063 295 K HA -0.145 4.179 4.320 0.007 0.000 0.208 295 K C 1.946 178.443 176.600 -0.171 0.000 1.048 295 K CA 1.989 57.935 56.287 -0.569 0.000 0.928 295 K CB -0.396 31.749 32.500 -0.591 0.000 0.713 295 K HN 0.468 nan 8.250 nan 0.000 0.442 296 T N -1.655 112.791 114.554 -0.180 0.000 3.081 296 T HA 0.119 4.473 4.350 0.007 0.000 0.250 296 T C 0.451 175.064 174.700 -0.146 0.000 1.100 296 T CA -0.097 61.946 62.100 -0.095 0.000 1.038 296 T CB 0.225 69.064 68.868 -0.048 0.000 0.962 296 T HN -0.113 nan 8.240 nan 0.000 0.516 297 L N 2.287 123.363 121.223 -0.245 0.000 2.335 297 L HA 0.482 4.826 4.340 0.007 0.000 0.268 297 L C -0.829 175.959 176.870 -0.137 0.000 1.037 297 L CA -0.184 54.539 54.840 -0.195 0.000 0.895 297 L CB 1.121 42.914 42.059 -0.444 0.000 1.266 297 L HN 0.208 nan 8.230 nan 0.000 0.439 298 Q N 3.593 123.375 119.800 -0.031 0.000 2.337 298 Q HA 0.416 4.760 4.340 0.007 0.000 0.264 298 Q C -1.277 174.543 176.000 -0.301 0.000 1.007 298 Q CA -0.489 55.237 55.803 -0.127 0.000 0.727 298 Q CB 2.276 31.003 28.738 -0.019 0.000 1.256 298 Q HN 0.493 nan 8.270 nan 0.000 0.467 299 H N 1.270 120.043 119.070 -0.496 0.000 3.016 299 H HA 0.087 4.647 4.556 0.007 0.000 0.362 299 H C -0.122 175.038 175.328 -0.280 0.000 1.233 299 H CA -0.432 55.270 56.048 -0.577 0.000 1.124 299 H CB 2.402 31.490 29.762 -1.124 0.000 1.850 299 H HN 0.583 nan 8.280 nan 0.000 0.549 300 D N 1.128 121.028 120.400 -0.833 0.000 2.158 300 D HA -0.126 4.519 4.640 0.007 0.000 0.197 300 D C 0.919 177.107 176.300 -0.186 0.000 0.995 300 D CA 1.272 54.999 54.000 -0.454 0.000 0.846 300 D CB 0.430 40.935 40.800 -0.492 0.000 0.941 300 D HN 0.308 nan 8.370 nan 0.000 0.456 301 K N -0.454 119.950 120.400 0.006 0.000 2.446 301 K HA 0.151 4.476 4.320 0.007 0.000 0.203 301 K C -0.363 176.295 176.600 0.096 0.000 1.027 301 K CA -0.207 56.139 56.287 0.098 0.000 1.166 301 K CB 0.631 33.230 32.500 0.164 0.000 0.869 301 K HN 0.152 nan 8.250 nan 0.000 0.504 302 L N 0.264 121.537 121.223 0.085 0.000 2.365 302 L HA 0.280 4.625 4.340 0.007 0.000 0.273 302 L C -0.205 176.707 176.870 0.070 0.000 1.000 302 L CA -0.838 54.085 54.840 0.138 0.000 0.819 302 L CB 1.930 44.086 42.059 0.162 0.000 1.284 302 L HN -0.271 nan 8.230 nan 0.000 0.418 303 V N 4.224 124.211 119.914 0.121 0.000 2.493 303 V HA 0.088 4.212 4.120 0.007 0.000 0.292 303 V C 0.713 176.784 176.094 -0.038 0.000 1.016 303 V CA -0.245 62.069 62.300 0.023 0.000 1.097 303 V CB -0.199 31.646 31.823 0.037 0.000 0.947 303 V HN 0.556 nan 8.190 nan 0.000 0.479 304 R N 3.521 123.938 120.500 -0.138 0.000 2.390 304 R HA 0.357 4.701 4.340 0.007 0.000 0.291 304 R C -0.354 175.781 176.300 -0.276 0.000 1.070 304 R CA -0.810 55.190 56.100 -0.166 0.000 1.014 304 R CB 1.269 31.521 30.300 -0.080 0.000 1.007 304 R HN 0.548 nan 8.270 nan 0.000 0.466 305 L N 2.839 123.959 121.223 -0.172 0.000 2.349 305 L HA 0.084 4.429 4.340 0.007 0.000 0.275 305 L C -0.003 176.976 176.870 0.182 0.000 1.115 305 L CA 0.389 55.149 54.840 -0.134 0.000 0.820 305 L CB 0.423 42.305 42.059 -0.296 0.000 1.135 305 L HN 0.495 nan 8.230 nan 0.000 0.445 306 Y N 3.883 124.259 120.300 0.126 0.000 2.559 306 Y HA 0.678 5.232 4.550 0.006 0.000 0.279 306 Y C 0.853 176.876 175.900 0.204 0.000 1.117 306 Y CA -0.048 58.130 58.100 0.132 0.000 1.263 306 Y CB -0.158 38.291 38.460 -0.018 0.000 1.230 306 Y HN 0.709 nan 8.280 nan 0.000 0.528 307 A N -0.675 122.357 122.820 0.354 0.000 2.490 307 A HA 0.623 4.947 4.320 0.007 0.000 0.292 307 A C -1.650 176.069 177.584 0.225 0.000 1.047 307 A CA -0.140 52.087 52.037 0.317 0.000 0.632 307 A CB 0.364 19.449 19.000 0.142 0.000 1.323 307 A HN 0.160 nan 8.150 nan 0.000 0.448 308 V N -2.353 117.696 119.914 0.225 0.000 3.040 308 V HA 0.928 5.052 4.120 0.007 0.000 0.312 308 V C -0.879 175.332 176.094 0.196 0.000 1.115 308 V CA -0.865 61.550 62.300 0.191 0.000 0.998 308 V CB 1.663 33.568 31.823 0.136 0.000 1.042 308 V HN 1.174 nan 8.190 nan 0.000 0.433 309 V N 2.428 122.461 119.914 0.198 0.000 2.349 309 V HA 0.585 4.709 4.120 0.007 0.000 0.284 309 V C 0.634 176.756 176.094 0.047 0.000 1.014 309 V CA 0.566 62.932 62.300 0.111 0.000 0.826 309 V CB 1.272 33.137 31.823 0.070 0.000 1.009 309 V HN 1.203 nan 8.190 nan 0.000 0.431 310 T N 0.077 114.657 114.554 0.044 0.000 3.571 310 T HA 0.284 4.638 4.350 0.007 0.000 0.292 310 T C 0.662 175.369 174.700 0.011 0.000 0.994 310 T CA -0.381 61.740 62.100 0.034 0.000 0.996 310 T CB 0.273 69.181 68.868 0.067 0.000 1.185 310 T HN 0.390 nan 8.240 nan 0.000 0.482 311 K N 1.076 121.469 120.400 -0.012 0.000 2.350 311 K HA 0.163 4.487 4.320 0.007 0.000 0.196 311 K C 0.529 177.112 176.600 -0.029 0.000 1.084 311 K CA 0.621 56.901 56.287 -0.011 0.000 0.967 311 K CB 0.558 33.056 32.500 -0.004 0.000 0.950 311 K HN 0.736 nan 8.250 nan 0.000 0.512 312 E N -0.587 119.578 120.200 -0.058 0.000 2.459 312 E HA 0.042 4.396 4.350 0.007 0.000 0.275 312 E C 0.427 176.968 176.600 -0.098 0.000 0.987 312 E CA -0.305 56.055 56.400 -0.067 0.000 0.828 312 E CB 0.807 30.468 29.700 -0.065 0.000 1.428 312 E HN -0.163 nan 8.360 nan 0.000 0.457 313 E N 0.581 120.727 120.200 -0.089 0.000 2.048 313 E HA -0.095 4.259 4.350 0.007 0.000 0.202 313 E C -1.454 175.071 176.600 -0.124 0.000 1.021 313 E CA 1.652 58.000 56.400 -0.086 0.000 0.825 313 E CB -1.601 28.057 29.700 -0.070 0.000 0.756 313 E HN 0.320 nan 8.360 nan 0.000 0.454 314 P HA 0.114 nan 4.420 nan 0.000 0.279 314 P C -0.889 176.206 177.300 -0.341 0.000 1.318 314 P CA 0.097 63.064 63.100 -0.222 0.000 0.819 314 P CB 0.369 31.927 31.700 -0.237 0.000 0.927 315 I N 4.511 124.956 120.570 -0.207 0.000 2.395 315 I HA 0.194 4.368 4.170 0.007 0.000 0.289 315 I C 0.152 176.355 176.117 0.143 0.000 1.023 315 I CA -0.477 60.768 61.300 -0.092 0.000 1.350 315 I CB -0.080 37.907 38.000 -0.023 0.000 1.409 315 I HN 0.277 nan 8.210 nan 0.000 0.507 316 Y N 5.734 126.125 120.300 0.152 0.000 2.409 316 Y HA 0.543 5.098 4.550 0.008 0.000 0.339 316 Y C 0.286 176.327 175.900 0.235 0.000 1.033 316 Y CA -1.577 56.638 58.100 0.192 0.000 1.094 316 Y CB 1.670 40.199 38.460 0.115 0.000 1.210 316 Y HN 0.332 nan 8.280 nan 0.000 0.456 317 I N 5.052 125.856 120.570 0.391 0.000 2.382 317 I HA 0.353 4.527 4.170 0.007 0.000 0.286 317 I C -0.975 175.218 176.117 0.126 0.000 1.002 317 I CA -0.612 60.793 61.300 0.175 0.000 1.135 317 I CB 1.117 39.118 38.000 0.002 0.000 1.288 317 I HN 0.327 nan 8.210 nan 0.000 0.448 318 I N 6.088 126.726 120.570 0.113 0.000 2.339 318 I HA 0.427 4.601 4.170 0.007 0.000 0.290 318 I C 0.477 176.614 176.117 0.034 0.000 0.994 318 I CA 0.007 61.368 61.300 0.100 0.000 1.191 318 I CB 1.741 39.836 38.000 0.159 0.000 1.343 318 I HN 0.587 nan 8.210 nan 0.000 0.458 319 T N 0.980 115.504 114.554 -0.051 0.000 2.887 319 T HA 0.464 4.818 4.350 0.007 0.000 0.292 319 T C -0.343 174.062 174.700 -0.492 0.000 1.087 319 T CA -1.006 60.912 62.100 -0.303 0.000 1.009 319 T CB 1.424 70.174 68.868 -0.196 0.000 1.203 319 T HN 0.616 nan 8.240 nan 0.000 0.518 320 E N 0.384 119.990 120.200 -0.990 0.000 2.708 320 E HA 0.004 4.358 4.350 0.007 0.000 0.260 320 E C -1.258 175.290 176.600 -0.087 0.000 0.937 320 E CA -0.254 55.811 56.400 -0.557 0.000 0.953 320 E CB 0.167 29.616 29.700 -0.420 0.000 0.915 320 E HN 0.519 nan 8.360 nan 0.000 0.487 321 F N 5.683 125.596 119.950 -0.061 0.000 2.404 321 F HA 0.278 4.809 4.527 0.007 0.000 0.345 321 F C -0.437 175.341 175.800 -0.037 0.000 1.110 321 F CA -0.807 57.169 58.000 -0.040 0.000 1.130 321 F CB 0.883 39.875 39.000 -0.014 0.000 1.129 321 F HN 0.351 nan 8.300 nan 0.000 0.500 322 M N 6.944 126.029 119.600 -0.859 0.000 2.072 322 M HA 0.324 4.808 4.480 0.007 0.000 0.331 322 M C 0.789 176.471 176.300 -1.030 0.000 1.004 322 M CA -0.421 54.461 55.300 -0.697 0.000 0.952 322 M CB 0.708 33.057 32.600 -0.417 0.000 1.511 322 M HN 0.814 nan 8.290 nan 0.000 0.422 323 A N 3.792 126.199 122.820 -0.688 0.000 1.902 323 A HA -0.073 4.251 4.320 0.007 0.000 0.217 323 A C 1.714 179.159 177.584 -0.232 0.000 1.181 323 A CA 1.382 53.169 52.037 -0.416 0.000 0.623 323 A CB -0.048 18.917 19.000 -0.057 0.000 0.818 323 A HN 0.688 nan 8.150 nan 0.000 0.443 324 K N -0.364 119.901 120.400 -0.225 0.000 2.487 324 K HA 0.231 4.556 4.320 0.007 0.000 0.192 324 K C 1.146 177.696 176.600 -0.083 0.000 1.027 324 K CA 0.678 56.898 56.287 -0.111 0.000 1.054 324 K CB -0.623 31.728 32.500 -0.249 0.000 0.824 324 K HN 0.684 nan 8.250 nan 0.000 0.510 325 G N 1.615 110.312 108.800 -0.172 0.000 2.598 325 G HA2 -0.306 3.658 3.960 0.007 0.000 0.244 325 G HA3 -0.306 3.658 3.960 0.007 0.000 0.244 325 G C -0.145 174.677 174.900 -0.131 0.000 1.302 325 G CA -0.044 44.983 45.100 -0.122 0.000 0.903 325 G HN 0.372 nan 8.290 nan 0.000 0.575 326 S N -0.584 115.067 115.700 -0.081 0.000 2.585 326 S HA 0.418 4.892 4.470 0.007 0.000 0.273 326 S C 1.547 176.106 174.600 -0.069 0.000 1.339 326 S CA 0.426 58.572 58.200 -0.090 0.000 1.028 326 S CB 1.554 64.716 63.200 -0.064 0.000 0.906 326 S HN 1.978 nan 8.310 nan 0.000 0.528 327 L N 2.589 123.738 121.223 -0.123 0.000 2.046 327 L HA 0.029 4.373 4.340 0.007 0.000 0.208 327 L C 2.128 179.002 176.870 0.007 0.000 1.077 327 L CA 1.734 56.496 54.840 -0.129 0.000 0.747 327 L CB -1.128 40.797 42.059 -0.223 0.000 0.896 327 L HN 0.861 nan 8.230 nan 0.000 0.432 328 L N -0.139 121.084 121.223 0.001 0.000 1.971 328 L HA -0.268 4.076 4.340 0.007 0.000 0.215 328 L C 2.100 179.008 176.870 0.064 0.000 1.072 328 L CA 2.316 57.181 54.840 0.042 0.000 0.758 328 L CB -1.102 40.978 42.059 0.035 0.000 0.889 328 L HN 0.331 nan 8.230 nan 0.000 0.433 329 D N -1.096 119.337 120.400 0.055 0.000 2.144 329 D HA -0.229 4.415 4.640 0.007 0.000 0.199 329 D C 2.025 178.372 176.300 0.078 0.000 0.984 329 D CA 1.508 55.540 54.000 0.054 0.000 0.834 329 D CB -0.325 40.498 40.800 0.039 0.000 0.955 329 D HN 0.435 nan 8.370 nan 0.000 0.465 330 F N 1.239 121.165 119.950 -0.039 0.000 2.102 330 F HA -0.124 4.404 4.527 0.003 0.000 0.298 330 F C 2.141 177.955 175.800 0.023 0.000 1.105 330 F CA 1.078 59.060 58.000 -0.030 0.000 1.239 330 F CB -0.270 38.676 39.000 -0.090 0.000 0.991 330 F HN -0.120 nan 8.300 nan 0.000 0.474 331 L N 0.181 121.476 121.223 0.121 0.000 2.131 331 L HA -0.232 4.112 4.340 0.007 0.000 0.210 331 L C 2.256 179.176 176.870 0.083 0.000 1.092 331 L CA 1.478 56.394 54.840 0.127 0.000 0.759 331 L CB -0.606 41.543 42.059 0.150 0.000 0.903 331 L HN 0.089 nan 8.230 nan 0.000 0.435 332 K N -0.267 120.151 120.400 0.030 0.000 2.366 332 K HA 0.013 4.337 4.320 0.007 0.000 0.198 332 K C 1.156 177.721 176.600 -0.059 0.000 1.044 332 K CA 0.410 56.700 56.287 0.005 0.000 0.973 332 K CB 0.000 32.512 32.500 0.020 0.000 0.767 332 K HN 0.366 nan 8.250 nan 0.000 0.475 333 S N 1.053 116.681 115.700 -0.119 0.000 2.600 333 S HA 0.028 4.502 4.470 0.007 0.000 0.265 333 S C 0.624 175.117 174.600 -0.177 0.000 1.325 333 S CA -0.606 57.503 58.200 -0.152 0.000 1.002 333 S CB 0.989 64.070 63.200 -0.199 0.000 0.921 333 S HN -0.014 nan 8.310 nan 0.000 0.554 334 D N 0.522 120.838 120.400 -0.140 0.000 2.218 334 D HA -0.088 4.556 4.640 0.007 0.000 0.204 334 D C 1.714 177.926 176.300 -0.147 0.000 0.976 334 D CA 1.402 55.327 54.000 -0.126 0.000 0.853 334 D CB -0.236 40.513 40.800 -0.085 0.000 0.939 334 D HN 0.872 nan 8.370 nan 0.000 0.481 335 E N 0.218 120.299 120.200 -0.198 0.000 2.028 335 E HA -0.091 4.263 4.350 0.007 0.000 0.190 335 E C 2.173 178.600 176.600 -0.288 0.000 0.984 335 E CA 1.186 57.460 56.400 -0.211 0.000 0.800 335 E CB -0.260 29.310 29.700 -0.216 0.000 0.758 335 E HN 0.206 nan 8.360 nan 0.000 0.448 336 G N 0.153 108.598 108.800 -0.591 0.000 2.422 336 G HA2 -0.218 3.746 3.960 0.007 0.000 0.218 336 G HA3 -0.218 3.746 3.960 0.007 0.000 0.218 336 G C 1.526 176.436 174.900 0.017 0.000 1.146 336 G CA 0.606 45.445 45.100 -0.435 0.000 0.769 336 G HN 0.425 nan 8.290 nan 0.000 0.547 337 G N 0.081 108.819 108.800 -0.104 0.000 2.586 337 G HA2 -0.062 3.902 3.960 0.007 0.000 0.215 337 G HA3 -0.062 3.902 3.960 0.007 0.000 0.215 337 G C 1.605 176.394 174.900 -0.185 0.000 1.128 337 G CA 0.662 45.613 45.100 -0.249 0.000 0.774 337 G HN 0.488 nan 8.290 nan 0.000 0.543 338 K N -0.402 119.964 120.400 -0.056 0.000 2.353 338 K HA 0.201 4.525 4.320 0.007 0.000 0.195 338 K C 0.107 176.748 176.600 0.069 0.000 1.031 338 K CA -0.249 56.031 56.287 -0.013 0.000 1.079 338 K CB 1.116 33.604 32.500 -0.020 0.000 0.857 338 K HN 0.094 nan 8.250 nan 0.000 0.535 339 V N 3.252 123.258 119.914 0.153 0.000 2.439 339 V HA 0.073 4.197 4.120 0.007 0.000 0.271 339 V C 0.458 176.658 176.094 0.176 0.000 1.040 339 V CA -0.022 62.385 62.300 0.180 0.000 1.002 339 V CB 0.255 32.255 31.823 0.295 0.000 1.000 339 V HN 0.169 nan 8.190 nan 0.000 0.477 340 L N 3.837 125.107 121.223 0.079 0.000 2.490 340 L HA 0.221 4.565 4.340 0.007 0.000 0.245 340 L C 1.448 178.311 176.870 -0.011 0.000 1.185 340 L CA -0.532 54.346 54.840 0.063 0.000 0.813 340 L CB 0.308 42.389 42.059 0.036 0.000 1.233 340 L HN 0.499 nan 8.230 nan 0.000 0.489 341 L N 2.296 123.512 121.223 -0.010 0.000 2.042 341 L HA -0.086 4.258 4.340 0.007 0.000 0.210 341 L C -0.781 176.024 176.870 -0.107 0.000 1.076 341 L CA 2.051 56.850 54.840 -0.068 0.000 0.749 341 L CB -1.376 40.662 42.059 -0.035 0.000 0.893 341 L HN 0.455 nan 8.230 nan 0.000 0.432 342 P HA -0.238 nan 4.420 nan 0.000 0.216 342 P C 1.427 178.634 177.300 -0.154 0.000 1.153 342 P CA 1.603 64.663 63.100 -0.066 0.000 0.858 342 P CB 0.042 31.730 31.700 -0.020 0.000 0.789 343 K N -0.095 120.173 120.400 -0.219 0.000 2.167 343 K HA 0.024 4.348 4.320 0.007 0.000 0.203 343 K C 2.275 178.444 176.600 -0.718 0.000 1.052 343 K CA 0.739 56.768 56.287 -0.429 0.000 0.956 343 K CB -1.052 31.207 32.500 -0.402 0.000 0.735 343 K HN 0.044 nan 8.250 nan 0.000 0.451 344 L N 0.037 120.988 121.223 -0.453 0.000 2.046 344 L HA -0.120 4.224 4.340 0.007 0.000 0.208 344 L C 2.225 178.979 176.870 -0.194 0.000 1.077 344 L CA 1.180 55.842 54.840 -0.297 0.000 0.747 344 L CB -0.344 41.598 42.059 -0.195 0.000 0.896 344 L HN 0.144 nan 8.230 nan 0.000 0.432 345 I N -0.076 120.361 120.570 -0.222 0.000 2.394 345 I HA -0.288 3.886 4.170 0.007 0.000 0.251 345 I C 2.127 178.174 176.117 -0.116 0.000 1.136 345 I CA 1.314 62.495 61.300 -0.198 0.000 1.425 345 I CB -0.176 37.644 38.000 -0.301 0.000 1.079 345 I HN 0.300 nan 8.210 nan 0.000 0.425 346 D N 0.567 120.873 120.400 -0.157 0.000 2.097 346 D HA -0.230 4.414 4.640 0.007 0.000 0.195 346 D C 2.088 178.404 176.300 0.026 0.000 0.989 346 D CA 1.528 55.468 54.000 -0.100 0.000 0.827 346 D CB 0.028 40.724 40.800 -0.173 0.000 0.966 346 D HN 0.096 nan 8.370 nan 0.000 0.456 347 F N 1.199 121.131 119.950 -0.030 0.000 2.065 347 F HA -0.211 4.323 4.527 0.011 0.000 0.298 347 F C 2.939 178.741 175.800 0.002 0.000 1.112 347 F CA 1.488 59.470 58.000 -0.030 0.000 1.212 347 F CB -1.507 37.465 39.000 -0.047 0.000 0.975 347 F HN 0.086 nan 8.300 nan 0.000 0.476 348 S N 0.011 115.835 115.700 0.208 0.000 2.399 348 S HA -0.100 4.374 4.470 0.007 0.000 0.231 348 S C 2.210 176.991 174.600 0.301 0.000 1.022 348 S CA 0.818 59.133 58.200 0.191 0.000 0.983 348 S CB -1.037 62.195 63.200 0.053 0.000 0.803 348 S HN 0.284 nan 8.310 nan 0.000 0.480 349 A N 1.822 124.747 122.820 0.175 0.000 1.898 349 A HA -0.100 4.224 4.320 0.007 0.000 0.216 349 A C 2.352 180.003 177.584 0.111 0.000 1.181 349 A CA 1.442 53.556 52.037 0.128 0.000 0.620 349 A CB -0.851 18.183 19.000 0.057 0.000 0.819 349 A HN 0.631 nan 8.150 nan 0.000 0.442 350 Q N -0.624 119.245 119.800 0.116 0.000 2.135 350 Q HA -0.145 4.199 4.340 0.007 0.000 0.204 350 Q C 1.957 178.006 176.000 0.081 0.000 0.981 350 Q CA 1.612 57.472 55.803 0.095 0.000 0.856 350 Q CB -0.337 28.464 28.738 0.104 0.000 0.902 350 Q HN 0.763 nan 8.270 nan 0.000 0.425 351 I N 0.211 120.855 120.570 0.123 0.000 2.286 351 I HA -0.185 3.989 4.170 0.007 0.000 0.245 351 I C 2.340 178.463 176.117 0.009 0.000 1.104 351 I CA 0.742 62.109 61.300 0.111 0.000 1.397 351 I CB -0.299 37.843 38.000 0.236 0.000 1.072 351 I HN 0.112 nan 8.210 nan 0.000 0.417 352 A N 0.119 122.953 122.820 0.024 0.000 2.019 352 A HA -0.251 4.074 4.320 0.007 0.000 0.219 352 A C 2.298 179.787 177.584 -0.158 0.000 1.164 352 A CA 1.790 53.676 52.037 -0.252 0.000 0.644 352 A CB -0.559 18.338 19.000 -0.170 0.000 0.805 352 A HN 0.504 nan 8.150 nan 0.000 0.449 353 E N -0.563 119.605 120.200 -0.052 0.000 2.046 353 E HA -0.079 4.275 4.350 0.007 0.000 0.190 353 E C 2.135 178.683 176.600 -0.087 0.000 0.982 353 E CA 0.844 57.232 56.400 -0.021 0.000 0.800 353 E CB -0.389 29.349 29.700 0.063 0.000 0.756 353 E HN 0.500 nan 8.360 nan 0.000 0.449 354 G N 1.011 109.770 108.800 -0.067 0.000 2.442 354 G HA2 -0.236 3.728 3.960 0.007 0.000 0.219 354 G HA3 -0.236 3.728 3.960 0.007 0.000 0.219 354 G C 1.486 176.289 174.900 -0.161 0.000 1.141 354 G CA 0.784 45.834 45.100 -0.083 0.000 0.763 354 G HN 0.183 nan 8.290 nan 0.000 0.554 355 M N 1.035 120.425 119.600 -0.351 0.000 2.319 355 M HA 0.180 4.664 4.480 0.007 0.000 0.265 355 M C 2.895 178.909 176.300 -0.476 0.000 1.068 355 M CA 0.775 55.668 55.300 -0.678 0.000 1.118 355 M CB -1.010 30.588 32.600 -1.670 0.000 1.395 355 M HN 0.312 nan 8.290 nan 0.000 0.435 356 A N -0.920 121.751 122.820 -0.248 0.000 1.969 356 A HA -0.197 4.127 4.320 0.007 0.000 0.218 356 A C 2.107 179.661 177.584 -0.050 0.000 1.169 356 A CA 1.144 53.154 52.037 -0.046 0.000 0.635 356 A CB -0.922 18.076 19.000 -0.003 0.000 0.810 356 A HN 0.512 nan 8.150 nan 0.000 0.445 357 Y N 0.373 120.517 120.300 -0.261 0.000 2.184 357 Y HA -0.098 4.456 4.550 0.007 0.000 0.290 357 Y C 1.921 177.745 175.900 -0.126 0.000 1.129 357 Y CA 1.544 59.478 58.100 -0.277 0.000 1.144 357 Y CB -0.259 37.836 38.460 -0.609 0.000 0.995 357 Y HN 0.231 nan 8.280 nan 0.000 0.513 358 I N 0.555 121.005 120.570 -0.200 0.000 2.208 358 I HA -0.308 3.866 4.170 0.007 0.000 0.245 358 I C 2.546 178.619 176.117 -0.072 0.000 1.097 358 I CA 1.981 63.187 61.300 -0.157 0.000 1.363 358 I CB -0.486 37.524 38.000 0.016 0.000 1.051 358 I HN 0.390 nan 8.210 nan 0.000 0.413 359 E N 1.219 121.407 120.200 -0.021 0.000 2.058 359 E HA -0.282 4.072 4.350 0.007 0.000 0.194 359 E C 2.390 178.991 176.600 0.001 0.000 0.997 359 E CA 1.311 57.750 56.400 0.065 0.000 0.801 359 E CB -0.030 29.768 29.700 0.164 0.000 0.746 359 E HN 0.296 nan 8.360 nan 0.000 0.450 360 R N 0.079 120.540 120.500 -0.064 0.000 2.148 360 R HA -0.095 4.249 4.340 0.007 0.000 0.227 360 R C 1.844 178.079 176.300 -0.108 0.000 1.103 360 R CA 1.156 57.214 56.100 -0.069 0.000 0.983 360 R CB 0.084 30.346 30.300 -0.064 0.000 0.874 360 R HN -0.122 nan 8.270 nan 0.000 0.451 361 K N 0.199 120.473 120.400 -0.209 0.000 2.444 361 K HA 0.038 4.362 4.320 0.007 0.000 0.193 361 K C -0.267 176.391 176.600 0.097 0.000 1.024 361 K CA 0.462 56.663 56.287 -0.143 0.000 1.077 361 K CB 0.066 32.289 32.500 -0.462 0.000 0.833 361 K HN 0.186 nan 8.250 nan 0.000 0.517 362 N N -1.419 117.304 118.700 0.038 0.000 2.776 362 N HA -0.225 4.520 4.740 0.007 0.000 0.249 362 N C -1.250 174.217 175.510 -0.072 0.000 1.111 362 N CA 0.591 53.636 53.050 -0.008 0.000 0.711 362 N CB -1.080 37.369 38.487 -0.063 0.000 1.065 362 N HN 0.225 nan 8.380 nan 0.000 0.556 363 Y N 0.020 120.295 120.300 -0.041 0.000 2.568 363 Y HA 0.730 5.285 4.550 0.007 0.000 0.327 363 Y C 0.865 176.797 175.900 0.053 0.000 1.163 363 Y CA -0.969 57.129 58.100 -0.004 0.000 1.219 363 Y CB 1.066 39.513 38.460 -0.022 0.000 1.308 363 Y HN 0.019 nan 8.280 nan 0.000 0.503 364 I N -2.039 118.677 120.570 0.243 0.000 2.730 364 I HA 0.386 4.561 4.170 0.007 0.000 0.298 364 I C -0.020 176.252 176.117 0.259 0.000 1.089 364 I CA -0.773 60.669 61.300 0.237 0.000 1.041 364 I CB 2.367 40.485 38.000 0.197 0.000 1.235 364 I HN 0.692 nan 8.210 nan 0.000 0.423 365 H N 4.500 123.679 119.070 0.182 0.000 2.361 365 H HA 0.231 4.792 4.556 0.008 0.000 0.308 365 H C 0.751 176.153 175.328 0.123 0.000 1.053 365 H CA 1.410 57.545 56.048 0.145 0.000 1.377 365 H CB 0.566 30.387 29.762 0.100 0.000 1.434 365 H HN 0.810 nan 8.280 nan 0.000 0.548 366 R N -0.587 120.100 120.500 0.313 0.000 3.884 366 R HA -0.166 4.178 4.340 0.007 0.000 0.464 366 R C -0.452 176.040 176.300 0.319 0.000 0.963 366 R CA 1.302 57.568 56.100 0.278 0.000 1.408 366 R CB -1.416 28.897 30.300 0.021 0.000 2.054 366 R HN 0.292 nan 8.270 nan 0.000 0.522 367 D N 0.489 121.108 120.400 0.366 0.000 2.952 367 D HA 0.162 4.806 4.640 0.007 0.000 0.373 367 D C -1.160 175.320 176.300 0.300 0.000 1.360 367 D CA -0.374 53.784 54.000 0.262 0.000 0.788 367 D CB 0.355 41.183 40.800 0.047 0.000 1.192 367 D HN 0.025 nan 8.370 nan 0.000 0.462 368 L N 2.676 124.064 121.223 0.274 0.000 2.295 368 L HA 0.425 4.769 4.340 0.007 0.000 0.288 368 L C -0.111 176.774 176.870 0.025 0.000 1.079 368 L CA 0.223 55.094 54.840 0.051 0.000 0.830 368 L CB -0.203 41.928 42.059 0.120 0.000 1.200 368 L HN 0.172 nan 8.230 nan 0.000 0.438 369 R N 3.563 123.976 120.500 -0.146 0.000 2.734 369 R HA 0.686 5.030 4.340 0.007 0.000 0.271 369 R C 0.079 176.297 176.300 -0.137 0.000 1.021 369 R CA -0.334 55.619 56.100 -0.244 0.000 0.893 369 R CB 0.708 30.391 30.300 -1.029 0.000 1.244 369 R HN 0.299 nan 8.270 nan 0.000 0.464 370 A N 0.957 123.767 122.820 -0.016 0.000 2.024 370 A HA -0.104 4.220 4.320 0.007 0.000 0.220 370 A C 2.076 179.616 177.584 -0.073 0.000 1.164 370 A CA 2.034 54.059 52.037 -0.019 0.000 0.643 370 A CB -0.787 18.248 19.000 0.058 0.000 0.806 370 A HN 0.847 nan 8.150 nan 0.000 0.451 371 A N -0.350 122.403 122.820 -0.111 0.000 2.067 371 A HA -0.080 4.244 4.320 0.007 0.000 0.219 371 A C 1.347 178.852 177.584 -0.131 0.000 1.158 371 A CA 1.367 53.336 52.037 -0.113 0.000 0.661 371 A CB -0.275 18.641 19.000 -0.139 0.000 0.801 371 A HN 0.484 nan 8.150 nan 0.000 0.452 372 N N -0.461 118.144 118.700 -0.159 0.000 2.275 372 N HA 0.255 4.999 4.740 0.007 0.000 0.236 372 N C -0.892 174.504 175.510 -0.189 0.000 1.154 372 N CA 0.204 53.156 53.050 -0.164 0.000 0.866 372 N CB 1.072 39.472 38.487 -0.146 0.000 1.093 372 N HN 0.153 nan 8.380 nan 0.000 0.515 373 V N 1.223 121.036 119.914 -0.168 0.000 2.680 373 V HA 0.513 4.638 4.120 0.007 0.000 0.309 373 V C -0.127 175.857 176.094 -0.185 0.000 1.052 373 V CA -0.753 61.441 62.300 -0.177 0.000 0.908 373 V CB 2.598 34.324 31.823 -0.162 0.000 1.001 373 V HN -0.017 nan 8.190 nan 0.000 0.431 374 L N 3.984 125.089 121.223 -0.197 0.000 2.342 374 L HA 0.730 5.075 4.340 0.007 0.000 0.271 374 L C -0.844 175.858 176.870 -0.280 0.000 1.008 374 L CA -0.942 53.764 54.840 -0.223 0.000 0.818 374 L CB 2.305 44.243 42.059 -0.203 0.000 1.296 374 L HN 0.333 nan 8.230 nan 0.000 0.427 375 V N 0.712 120.419 119.914 -0.345 0.000 2.459 375 V HA 0.415 4.539 4.120 0.007 0.000 0.295 375 V C 0.245 176.125 176.094 -0.356 0.000 1.029 375 V CA -0.590 61.450 62.300 -0.434 0.000 0.874 375 V CB 1.665 33.045 31.823 -0.739 0.000 0.985 375 V HN 0.924 nan 8.190 nan 0.000 0.438 376 S N 2.449 117.984 115.700 -0.274 0.000 2.681 376 S HA 0.309 4.783 4.470 0.007 0.000 0.270 376 S C 1.040 175.544 174.600 -0.160 0.000 1.209 376 S CA 0.041 58.119 58.200 -0.205 0.000 0.988 376 S CB 1.454 64.577 63.200 -0.128 0.000 1.006 376 S HN 0.759 nan 8.310 nan 0.000 0.558 377 E N 1.336 121.484 120.200 -0.086 0.000 2.070 377 E HA -0.175 4.179 4.350 0.007 0.000 0.197 377 E C 1.778 178.372 176.600 -0.011 0.000 1.004 377 E CA 2.085 58.471 56.400 -0.024 0.000 0.805 377 E CB -0.659 29.056 29.700 0.026 0.000 0.744 377 E HN 0.784 nan 8.360 nan 0.000 0.451 378 S N 0.227 115.922 115.700 -0.009 0.000 2.727 378 S HA 0.030 4.504 4.470 0.007 0.000 0.226 378 S C 0.780 175.386 174.600 0.009 0.000 0.963 378 S CA 0.503 58.708 58.200 0.009 0.000 0.950 378 S CB -0.809 62.398 63.200 0.011 0.000 0.779 378 S HN 0.421 nan 8.310 nan 0.000 0.532 379 L N -0.432 120.774 121.223 -0.028 0.000 3.717 379 L HA -0.147 4.197 4.340 0.007 0.000 0.414 379 L C -0.273 176.621 176.870 0.039 0.000 1.228 379 L CA 0.090 54.921 54.840 -0.014 0.000 0.918 379 L CB -1.827 40.313 42.059 0.134 0.000 1.865 379 L HN 0.473 nan 8.230 nan 0.000 0.922 380 M N -0.180 119.398 119.600 -0.037 0.000 2.180 380 M HA 0.242 4.726 4.480 0.007 0.000 0.358 380 M C 0.372 176.609 176.300 -0.105 0.000 1.233 380 M CA 0.191 55.475 55.300 -0.026 0.000 1.114 380 M CB 0.943 33.523 32.600 -0.034 0.000 1.594 380 M HN 0.165 nan 8.290 nan 0.000 0.467 381 C N 4.266 123.521 119.300 -0.075 0.000 2.369 381 C HA 0.485 4.949 4.460 0.007 0.000 0.358 381 C C 0.576 175.511 174.990 -0.091 0.000 1.274 381 C CA -0.594 58.335 59.018 -0.148 0.000 1.935 381 C CB 0.148 27.808 27.740 -0.132 0.000 2.431 381 C HN 0.690 nan 8.230 nan 0.000 0.545 382 K N 3.436 123.766 120.400 -0.118 0.000 2.482 382 K HA 0.497 4.821 4.320 0.007 0.000 0.251 382 K C -1.045 175.501 176.600 -0.090 0.000 0.936 382 K CA -0.458 55.785 56.287 -0.073 0.000 0.791 382 K CB 1.960 34.420 32.500 -0.066 0.000 1.213 382 K HN 0.557 nan 8.250 nan 0.000 0.428 383 I N 2.649 123.182 120.570 -0.062 0.000 2.618 383 I HA 0.033 4.207 4.170 0.007 0.000 0.284 383 I C 0.510 176.511 176.117 -0.193 0.000 1.146 383 I CA 0.423 61.632 61.300 -0.152 0.000 1.425 383 I CB 0.769 38.682 38.000 -0.145 0.000 1.383 383 I HN 0.703 nan 8.210 nan 0.000 0.562 384 A N 4.335 126.939 122.820 -0.359 0.000 2.464 384 A HA 0.483 4.807 4.320 0.007 0.000 0.268 384 A C -0.201 176.979 177.584 -0.673 0.000 1.244 384 A CA -0.486 51.315 52.037 -0.392 0.000 0.871 384 A CB 0.666 19.549 19.000 -0.196 0.000 1.400 384 A HN 0.732 nan 8.150 nan 0.000 0.455 385 D N -1.299 118.857 120.400 -0.408 0.000 3.400 385 D HA -0.147 4.497 4.640 0.007 0.000 0.226 385 D C -0.806 175.222 176.300 -0.454 0.000 1.152 385 D CA 0.700 54.525 54.000 -0.292 0.000 1.008 385 D CB -0.816 39.879 40.800 -0.175 0.000 0.866 385 D HN 0.417 nan 8.370 nan 0.000 0.402 386 F N 0.223 120.098 119.950 -0.126 0.000 2.668 386 F HA 0.297 4.828 4.527 0.007 0.000 0.297 386 F C 2.223 177.878 175.800 -0.241 0.000 1.124 386 F CA 0.026 57.889 58.000 -0.228 0.000 1.353 386 F CB 0.535 39.445 39.000 -0.149 0.000 0.992 386 F HN 0.323 nan 8.300 nan 0.000 0.524 387 G N 0.504 109.230 108.800 -0.122 0.000 2.440 387 G HA2 -0.189 3.776 3.960 0.007 0.000 0.218 387 G HA3 -0.189 3.776 3.960 0.007 0.000 0.218 387 G C 1.482 176.292 174.900 -0.151 0.000 1.154 387 G CA 0.657 45.676 45.100 -0.134 0.000 0.767 387 G HN 0.405 nan 8.290 nan 0.000 0.552 388 L N 0.676 121.783 121.223 -0.194 0.000 2.592 388 L HA 0.357 4.701 4.340 0.007 0.000 0.227 388 L C 1.625 178.415 176.870 -0.132 0.000 1.127 388 L CA -0.400 54.341 54.840 -0.165 0.000 0.884 388 L CB -0.050 41.927 42.059 -0.136 0.000 1.065 388 L HN 0.209 nan 8.230 nan 0.000 0.457 389 A N 1.164 123.902 122.820 -0.137 0.000 2.462 389 A HA 0.473 4.798 4.320 0.007 0.000 0.243 389 A C 0.090 177.712 177.584 0.063 0.000 1.076 389 A CA 0.154 52.182 52.037 -0.014 0.000 0.773 389 A CB 0.250 19.300 19.000 0.083 0.000 1.010 389 A HN 0.204 nan 8.150 nan 0.000 0.493 390 R N 0.982 121.552 120.500 0.116 0.000 2.740 390 R HA 0.454 4.798 4.340 0.007 0.000 0.273 390 R C -1.156 175.143 176.300 -0.001 0.000 0.998 390 R CA -0.829 55.312 56.100 0.068 0.000 0.900 390 R CB 1.613 31.910 30.300 -0.005 0.000 1.223 390 R HN 0.568 nan 8.270 nan 0.000 0.466 391 V N 2.728 122.481 119.914 -0.269 0.000 2.649 391 V HA 0.208 4.332 4.120 0.007 0.000 0.292 391 V C 0.400 176.307 176.094 -0.313 0.000 1.055 391 V CA -0.425 61.444 62.300 -0.717 0.000 1.023 391 V CB 1.029 32.334 31.823 -0.862 0.000 0.992 391 V HN 0.600 nan 8.190 nan 0.000 0.480 392 I N 5.880 126.290 120.570 -0.266 0.000 2.696 392 I HA 0.545 4.720 4.170 0.007 0.000 0.284 392 I C 0.568 176.623 176.117 -0.105 0.000 1.129 392 I CA 2.112 63.341 61.300 -0.119 0.000 1.410 392 I CB 0.773 38.733 38.000 -0.066 0.000 1.399 392 I HN 1.238 nan 8.210 nan 0.000 0.579 399 A N 1.416 124.228 122.820 -0.014 0.000 2.517 399 A HA 1.029 5.353 4.320 0.007 0.000 0.297 399 A C 0.104 177.630 177.584 -0.097 0.000 1.050 399 A CA 0.069 52.065 52.037 -0.069 0.000 0.694 399 A CB 0.745 19.695 19.000 -0.084 0.000 1.277 399 A HN 2.027 nan 8.150 nan 0.000 0.400 400 R N 1.438 121.858 120.500 -0.134 0.000 2.615 400 R HA 0.596 4.940 4.340 0.007 0.000 0.270 400 R C 0.090 176.290 176.300 -0.165 0.000 1.081 400 R CA 0.101 56.119 56.100 -0.136 0.000 1.154 400 R CB -0.392 29.821 30.300 -0.145 0.000 1.063 400 R HN 0.895 nan 8.270 nan 0.000 0.519 401 E N 0.437 120.540 120.200 -0.163 0.000 2.529 401 E HA 0.265 4.619 4.350 0.007 0.000 0.259 401 E C 0.946 177.372 176.600 -0.291 0.000 0.966 401 E CA 1.445 57.735 56.400 -0.185 0.000 0.937 401 E CB 0.444 30.041 29.700 -0.172 0.000 0.923 401 E HN 1.060 nan 8.360 nan 0.000 0.468 402 G N 2.194 110.896 108.800 -0.164 0.000 2.176 402 G HA2 -0.311 3.653 3.960 0.007 0.000 0.252 402 G HA3 -0.311 3.653 3.960 0.007 0.000 0.252 402 G C 0.644 175.516 174.900 -0.048 0.000 1.024 402 G CA 0.321 45.396 45.100 -0.042 0.000 0.755 402 G HN 0.657 nan 8.290 nan 0.000 0.507 403 A N -0.283 122.449 122.820 -0.147 0.000 1.909 403 A HA 0.688 5.012 4.320 0.007 0.000 0.215 403 A C 1.288 178.730 177.584 -0.236 0.000 1.392 403 A CA 2.318 54.215 52.037 -0.234 0.000 0.599 403 A CB -0.013 18.776 19.000 -0.351 0.000 1.029 403 A HN 1.784 nan 8.150 nan 0.000 0.480 404 K N -1.627 118.536 120.400 -0.395 0.000 4.950 404 K HA -0.100 4.225 4.320 0.007 0.000 0.899 404 K C -1.553 174.862 176.600 -0.309 0.000 2.003 404 K CA -0.034 56.081 56.287 -0.287 0.000 1.492 404 K CB -1.351 31.105 32.500 -0.074 0.000 2.919 404 K HN 0.271 nan 8.250 nan 0.000 0.166 405 F N 5.275 125.265 119.950 0.066 0.000 2.382 405 F HA 0.335 4.866 4.527 0.007 0.000 0.331 405 F C -1.196 174.690 175.800 0.144 0.000 1.121 405 F CA -1.845 56.219 58.000 0.107 0.000 1.183 405 F CB 0.332 39.444 39.000 0.186 0.000 1.207 405 F HN 0.280 nan 8.300 nan 0.000 0.555 406 P HA 0.118 nan 4.420 nan 0.000 0.256 406 P C 0.890 178.499 177.300 0.515 0.000 1.689 406 P CA -0.059 63.268 63.100 0.378 0.000 1.124 406 P CB 0.183 32.018 31.700 0.224 0.000 1.766 407 I N 2.531 123.335 120.570 0.390 0.000 2.113 407 I HA -0.285 3.889 4.170 0.007 0.000 0.242 407 I C 1.918 178.193 176.117 0.263 0.000 1.057 407 I CA 1.821 63.284 61.300 0.271 0.000 1.314 407 I CB -1.184 36.917 38.000 0.169 0.000 1.022 407 I HN 0.342 nan 8.210 nan 0.000 0.408 408 K N -1.076 119.513 120.400 0.315 0.000 2.442 408 K HA -0.150 4.174 4.320 0.007 0.000 0.198 408 K C 1.726 178.380 176.600 0.088 0.000 1.042 408 K CA 0.793 57.155 56.287 0.125 0.000 0.958 408 K CB -0.018 32.418 32.500 -0.105 0.000 0.766 408 K HN 0.496 nan 8.250 nan 0.000 0.474 409 W N 1.223 122.687 121.300 0.274 0.000 3.127 409 W HA 0.104 4.767 4.660 0.006 0.000 0.344 409 W C -0.055 176.687 176.519 0.372 0.000 1.151 409 W CA -0.126 57.421 57.345 0.337 0.000 1.765 409 W CB 0.564 30.195 29.460 0.285 0.000 1.085 409 W HN -0.194 nan 8.180 nan 0.000 0.596 410 T N 1.351 116.144 114.554 0.400 0.000 2.799 410 T HA 0.511 4.865 4.350 0.007 0.000 0.286 410 T C 0.367 174.889 174.700 -0.296 0.000 0.973 410 T CA -0.383 61.811 62.100 0.157 0.000 1.035 410 T CB 2.138 71.086 68.868 0.133 0.000 0.932 410 T HN -0.022 nan 8.240 nan 0.000 0.469 411 A N 5.430 127.941 122.820 -0.514 0.000 2.498 411 A HA 0.332 4.656 4.320 0.007 0.000 0.239 411 A C -0.683 176.400 177.584 -0.835 0.000 1.068 411 A CA -1.116 50.255 52.037 -1.111 0.000 0.766 411 A CB -0.061 18.620 19.000 -0.533 0.000 1.003 411 A HN 0.580 nan 8.150 nan 0.000 0.497 412 P HA -0.239 nan 4.420 nan 0.000 0.216 412 P C 1.169 178.264 177.300 -0.342 0.000 1.150 412 P CA 1.691 64.477 63.100 -0.523 0.000 0.837 412 P CB 0.036 31.477 31.700 -0.431 0.000 0.786 413 E N 0.805 120.844 120.200 -0.268 0.000 2.204 413 E HA -0.133 4.221 4.350 0.007 0.000 0.194 413 E C 1.847 178.324 176.600 -0.204 0.000 0.989 413 E CA 1.419 57.783 56.400 -0.059 0.000 0.824 413 E CB -0.862 28.817 29.700 -0.035 0.000 0.756 413 E HN 0.158 nan 8.360 nan 0.000 0.477 414 A N 1.307 123.848 122.820 -0.465 0.000 1.929 414 A HA 0.038 4.362 4.320 0.007 0.000 0.216 414 A C 2.319 179.487 177.584 -0.694 0.000 1.176 414 A CA 0.869 52.390 52.037 -0.860 0.000 0.628 414 A CB -0.413 17.745 19.000 -1.403 0.000 0.816 414 A HN 0.245 nan 8.150 nan 0.000 0.444 415 I N 0.001 120.285 120.570 -0.477 0.000 2.193 415 I HA -0.190 3.985 4.170 0.007 0.000 0.240 415 I C 1.979 177.915 176.117 -0.302 0.000 1.084 415 I CA 1.093 62.199 61.300 -0.323 0.000 1.365 415 I CB -0.242 37.601 38.000 -0.262 0.000 1.064 415 I HN 0.273 nan 8.210 nan 0.000 0.410 416 N N 0.066 118.537 118.700 -0.382 0.000 2.333 416 N HA -0.017 4.727 4.740 0.007 0.000 0.178 416 N C 1.198 176.263 175.510 -0.742 0.000 1.018 416 N CA 1.268 53.959 53.050 -0.598 0.000 0.882 416 N CB 0.092 38.090 38.487 -0.814 0.000 0.984 416 N HN 0.267 nan 8.380 nan 0.000 0.434 417 F N -0.853 119.001 119.950 -0.161 0.000 2.706 417 F HA 0.376 4.907 4.527 0.007 0.000 0.313 417 F C 1.419 177.146 175.800 -0.121 0.000 1.096 417 F CA -0.172 57.755 58.000 -0.123 0.000 1.219 417 F CB 0.298 39.229 39.000 -0.116 0.000 1.051 417 F HN -0.025 nan 8.300 nan 0.000 0.568 418 G N 0.586 109.349 108.800 -0.061 0.000 2.176 418 G HA2 -0.318 3.646 3.960 0.007 0.000 0.252 418 G HA3 -0.318 3.646 3.960 0.007 0.000 0.252 418 G C 0.035 174.905 174.900 -0.050 0.000 1.024 418 G CA 0.130 45.200 45.100 -0.050 0.000 0.755 418 G HN 0.422 nan 8.290 nan 0.000 0.507 419 C N 1.450 120.638 119.300 -0.186 0.000 2.125 419 C HA 0.702 5.166 4.460 0.007 0.000 0.355 419 C C 0.354 175.200 174.990 -0.239 0.000 1.047 419 C CA -1.353 57.594 59.018 -0.119 0.000 1.501 419 C CB -1.889 25.809 27.740 -0.070 0.000 1.783 419 C HN 0.288 nan 8.230 nan 0.000 0.455 420 F N 4.211 124.141 119.950 -0.034 0.000 2.411 420 F HA 0.529 5.059 4.527 0.006 0.000 0.355 420 F C 1.120 176.932 175.800 0.021 0.000 1.117 420 F CA 0.164 58.155 58.000 -0.014 0.000 1.139 420 F CB 1.439 40.424 39.000 -0.025 0.000 1.120 420 F HN 0.588 nan 8.300 nan 0.000 0.493 421 T N -0.094 114.574 114.554 0.190 0.000 2.778 421 T HA 0.337 4.691 4.350 0.007 0.000 0.293 421 T C 0.516 175.328 174.700 0.187 0.000 1.144 421 T CA -0.697 61.491 62.100 0.146 0.000 1.010 421 T CB 1.138 70.053 68.868 0.078 0.000 1.325 421 T HN 0.353 nan 8.240 nan 0.000 0.515 422 I N 0.826 121.497 120.570 0.169 0.000 2.454 422 I HA -0.024 4.150 4.170 0.007 0.000 0.254 422 I C 1.952 178.184 176.117 0.191 0.000 1.156 422 I CA 1.467 62.904 61.300 0.228 0.000 1.433 422 I CB -0.402 37.723 38.000 0.209 0.000 1.082 422 I HN 0.514 nan 8.210 nan 0.000 0.432 423 K N 0.163 120.629 120.400 0.111 0.000 2.217 423 K HA 0.017 4.341 4.320 0.007 0.000 0.202 423 K C 2.254 178.945 176.600 0.151 0.000 1.051 423 K CA 1.325 57.655 56.287 0.071 0.000 0.952 423 K CB -0.631 31.893 32.500 0.039 0.000 0.736 423 K HN 0.543 nan 8.250 nan 0.000 0.453 424 S N 1.028 116.829 115.700 0.170 0.000 2.428 424 S HA -0.044 4.430 4.470 0.007 0.000 0.230 424 S C 1.663 176.476 174.600 0.355 0.000 1.014 424 S CA 0.636 58.956 58.200 0.200 0.000 0.957 424 S CB -0.176 63.054 63.200 0.050 0.000 0.784 424 S HN 0.147 nan 8.310 nan 0.000 0.499 425 N N 1.907 120.840 118.700 0.388 0.000 2.166 425 N HA -0.005 4.739 4.740 0.007 0.000 0.186 425 N C 1.714 177.581 175.510 0.595 0.000 1.019 425 N CA 1.201 54.563 53.050 0.519 0.000 0.856 425 N CB -0.787 38.043 38.487 0.571 0.000 0.993 425 N HN 0.343 nan 8.380 nan 0.000 0.426 426 V N 0.619 120.715 119.914 0.303 0.000 2.343 426 V HA -0.213 3.911 4.120 0.007 0.000 0.247 426 V C 2.134 178.432 176.094 0.341 0.000 1.051 426 V CA 1.266 63.596 62.300 0.049 0.000 1.036 426 V CB -0.549 31.092 31.823 -0.303 0.000 0.654 426 V HN 0.477 nan 8.190 nan 0.000 0.451 427 W N 1.291 122.732 121.300 0.234 0.000 2.315 427 W HA -0.259 4.406 4.660 0.008 0.000 0.323 427 W C 2.637 179.422 176.519 0.443 0.000 1.233 427 W CA 2.459 60.015 57.345 0.352 0.000 1.267 427 W CB -0.679 28.942 29.460 0.269 0.000 1.160 427 W HN 0.337 nan 8.180 nan 0.000 0.474 428 S N 0.648 116.803 115.700 0.758 0.000 2.374 428 S HA -0.278 4.196 4.470 0.007 0.000 0.227 428 S C 1.570 176.523 174.600 0.588 0.000 1.037 428 S CA 1.867 60.481 58.200 0.690 0.000 1.024 428 S CB -1.165 62.402 63.200 0.611 0.000 0.861 428 S HN 0.343 nan 8.310 nan 0.000 0.456 429 F N 2.406 122.608 119.950 0.420 0.000 2.171 429 F HA -0.031 4.500 4.527 0.006 0.000 0.300 429 F C 2.276 178.208 175.800 0.221 0.000 1.090 429 F CA 1.234 59.436 58.000 0.337 0.000 1.293 429 F CB -0.928 38.350 39.000 0.464 0.000 1.013 429 F HN 0.220 nan 8.300 nan 0.000 0.486 430 G N 0.954 109.858 108.800 0.172 0.000 2.418 430 G HA2 -0.224 3.741 3.960 0.007 0.000 0.217 430 G HA3 -0.224 3.741 3.960 0.007 0.000 0.217 430 G C 1.663 176.694 174.900 0.219 0.000 1.158 430 G CA 1.058 46.085 45.100 -0.122 0.000 0.771 430 G HN 0.366 nan 8.290 nan 0.000 0.545 431 I N 0.537 121.386 120.570 0.466 0.000 2.315 431 I HA -0.072 4.102 4.170 0.007 0.000 0.248 431 I C 2.599 178.887 176.117 0.285 0.000 1.117 431 I CA 0.723 62.207 61.300 0.307 0.000 1.404 431 I CB -0.996 37.047 38.000 0.071 0.000 1.071 431 I HN 0.164 nan 8.210 nan 0.000 0.419 432 L N 0.726 122.104 121.223 0.258 0.000 2.131 432 L HA -0.166 4.178 4.340 0.007 0.000 0.210 432 L C 2.254 179.092 176.870 -0.054 0.000 1.092 432 L CA 1.600 56.528 54.840 0.146 0.000 0.759 432 L CB -0.708 41.376 42.059 0.041 0.000 0.903 432 L HN 0.059 nan 8.230 nan 0.000 0.435 433 L N -1.451 119.652 121.223 -0.201 0.000 2.056 433 L HA -0.216 4.128 4.340 0.007 0.000 0.207 433 L C 2.404 179.240 176.870 -0.057 0.000 1.078 433 L CA 1.959 56.663 54.840 -0.228 0.000 0.749 433 L CB -1.009 40.857 42.059 -0.323 0.000 0.901 433 L HN 0.512 nan 8.230 nan 0.000 0.433 434 Y N 0.418 120.698 120.300 -0.033 0.000 2.165 434 Y HA -0.283 4.272 4.550 0.009 0.000 0.286 434 Y C 2.352 178.245 175.900 -0.012 0.000 1.155 434 Y CA 2.043 60.154 58.100 0.018 0.000 1.164 434 Y CB -0.208 38.301 38.460 0.082 0.000 0.978 434 Y HN 0.296 nan 8.280 nan 0.000 0.513 435 E N 0.244 120.431 120.200 -0.021 0.000 2.110 435 E HA -0.198 4.156 4.350 0.007 0.000 0.193 435 E C 2.193 178.701 176.600 -0.153 0.000 0.988 435 E CA 1.558 57.910 56.400 -0.080 0.000 0.804 435 E CB -0.191 29.615 29.700 0.177 0.000 0.745 435 E HN 0.599 nan 8.360 nan 0.000 0.458 436 I N 0.055 120.540 120.570 -0.142 0.000 2.233 436 I HA -0.192 3.982 4.170 0.007 0.000 0.243 436 I C 2.416 178.342 176.117 -0.319 0.000 1.093 436 I CA 0.541 61.740 61.300 -0.168 0.000 1.380 436 I CB -0.008 37.930 38.000 -0.103 0.000 1.067 436 I HN 0.005 nan 8.210 nan 0.000 0.413 437 V N 0.762 120.500 119.914 -0.293 0.000 2.809 437 V HA -0.175 3.950 4.120 0.007 0.000 0.256 437 V C 2.278 178.191 176.094 -0.301 0.000 1.080 437 V CA 2.270 64.389 62.300 -0.303 0.000 1.102 437 V CB -0.445 31.269 31.823 -0.181 0.000 0.705 437 V HN 0.644 nan 8.190 nan 0.000 0.475 438 T N -4.402 109.956 114.554 -0.326 0.000 3.086 438 T HA 0.080 4.434 4.350 0.007 0.000 0.250 438 T C 0.547 175.264 174.700 0.029 0.000 1.074 438 T CA 0.039 62.022 62.100 -0.195 0.000 0.988 438 T CB -0.392 68.196 68.868 -0.466 0.000 0.988 438 T HN 0.444 nan 8.240 nan 0.000 0.530 439 Y N 1.033 121.264 120.300 -0.115 0.000 3.128 439 Y HA -0.044 4.508 4.550 0.004 0.000 0.187 439 Y C 1.353 177.224 175.900 -0.049 0.000 1.597 439 Y CA 0.608 58.674 58.100 -0.055 0.000 1.183 439 Y CB -2.096 36.336 38.460 -0.046 0.000 1.454 439 Y HN 0.647 nan 8.280 nan 0.000 0.460 440 G N -0.163 108.650 108.800 0.021 0.000 2.147 440 G HA2 -0.324 3.640 3.960 0.007 0.000 0.244 440 G HA3 -0.324 3.640 3.960 0.007 0.000 0.244 440 G C 0.318 175.260 174.900 0.069 0.000 1.005 440 G CA 0.089 45.223 45.100 0.058 0.000 0.713 440 G HN 0.484 nan 8.290 nan 0.000 0.515 441 K N -0.514 119.887 120.400 0.002 0.000 2.355 441 K HA 0.396 4.720 4.320 0.007 0.000 0.270 441 K C 0.706 177.417 176.600 0.185 0.000 1.003 441 K CA -0.669 55.650 56.287 0.052 0.000 0.957 441 K CB 0.924 33.414 32.500 -0.017 0.000 0.939 441 K HN 0.201 nan 8.250 nan 0.000 0.482 442 I N 4.063 124.758 120.570 0.208 0.000 2.648 442 I HA 0.027 4.202 4.170 0.007 0.000 0.284 442 I C -2.222 174.008 176.117 0.189 0.000 1.153 442 I CA -1.986 59.443 61.300 0.214 0.000 1.426 442 I CB 0.530 38.627 38.000 0.163 0.000 1.381 442 I HN 0.428 nan 8.210 nan 0.000 0.571 443 P HA 0.009 nan 4.420 nan 0.000 0.266 443 P C -1.291 175.807 177.300 -0.335 0.000 1.195 443 P CA 0.440 63.186 63.100 -0.590 0.000 0.768 443 P CB -0.029 31.151 31.700 -0.867 0.000 0.838 444 Y N 0.131 120.227 120.300 -0.339 0.000 2.983 444 Y HA -0.185 4.370 4.550 0.008 0.000 0.185 444 Y C -1.791 174.056 175.900 -0.089 0.000 1.476 444 Y CA -0.675 57.314 58.100 -0.184 0.000 0.866 444 Y CB -2.596 35.746 38.460 -0.197 0.000 1.331 444 Y HN 0.419 nan 8.280 nan 0.000 0.403 445 P HA 0.130 nan 4.420 nan 0.000 0.262 445 P C 1.168 178.500 177.300 0.054 0.000 1.182 445 P CA 1.951 65.094 63.100 0.072 0.000 0.761 445 P CB 0.753 32.504 31.700 0.085 0.000 0.795 446 G N 2.161 110.988 108.800 0.045 0.000 2.196 446 G HA2 -0.307 3.657 3.960 0.007 0.000 0.268 446 G HA3 -0.307 3.657 3.960 0.007 0.000 0.268 446 G C 0.265 175.168 174.900 0.004 0.000 0.975 446 G CA -0.117 44.998 45.100 0.024 0.000 0.648 446 G HN 0.568 nan 8.290 nan 0.000 0.538 447 R N 0.178 120.680 120.500 0.004 0.000 2.474 447 R HA 0.554 4.898 4.340 0.007 0.000 0.295 447 R C 0.372 176.651 176.300 -0.036 0.000 0.980 447 R CA 0.005 56.081 56.100 -0.042 0.000 0.934 447 R CB 1.222 31.471 30.300 -0.086 0.000 1.101 447 R HN 0.157 nan 8.270 nan 0.000 0.469 448 T N 0.697 115.217 114.554 -0.056 0.000 2.882 448 T HA 0.052 4.406 4.350 0.007 0.000 0.287 448 T C 1.347 176.006 174.700 -0.068 0.000 1.014 448 T CA -0.568 61.508 62.100 -0.040 0.000 1.049 448 T CB 0.608 69.454 68.868 -0.037 0.000 1.001 448 T HN 0.473 nan 8.240 nan 0.000 0.525 449 N N 2.035 120.713 118.700 -0.036 0.000 2.094 449 N HA -0.127 4.617 4.740 0.007 0.000 0.191 449 N C 2.013 177.469 175.510 -0.091 0.000 1.023 449 N CA 1.608 54.630 53.050 -0.047 0.000 0.857 449 N CB -0.762 37.731 38.487 0.010 0.000 1.013 449 N HN 0.724 nan 8.380 nan 0.000 0.426 450 A N 1.149 123.925 122.820 -0.073 0.000 1.930 450 A HA -0.127 4.197 4.320 0.007 0.000 0.217 450 A C 1.775 179.287 177.584 -0.120 0.000 1.175 450 A CA 1.456 53.442 52.037 -0.085 0.000 0.627 450 A CB -0.292 18.672 19.000 -0.060 0.000 0.815 450 A HN 0.144 nan 8.150 nan 0.000 0.443 451 D N -0.144 120.176 120.400 -0.133 0.000 2.117 451 D HA -0.097 4.547 4.640 0.007 0.000 0.197 451 D C 2.109 178.256 176.300 -0.256 0.000 0.987 451 D CA 1.393 55.290 54.000 -0.172 0.000 0.829 451 D CB -0.401 40.301 40.800 -0.163 0.000 0.961 451 D HN 0.236 nan 8.370 nan 0.000 0.460 452 V N 1.256 120.984 119.914 -0.310 0.000 2.261 452 V HA -0.270 3.855 4.120 0.007 0.000 0.246 452 V C 2.629 178.515 176.094 -0.347 0.000 1.047 452 V CA 1.475 63.484 62.300 -0.485 0.000 1.015 452 V CB -0.462 31.001 31.823 -0.599 0.000 0.642 452 V HN 0.177 nan 8.190 nan 0.000 0.446 453 M N 0.029 119.486 119.600 -0.239 0.000 2.073 453 M HA -0.234 4.250 4.480 0.007 0.000 0.258 453 M C 2.534 178.737 176.300 -0.161 0.000 1.070 453 M CA 2.451 57.640 55.300 -0.185 0.000 1.103 453 M CB -0.641 31.871 32.600 -0.146 0.000 1.321 453 M HN 0.475 nan 8.290 nan 0.000 0.405 454 S N 0.124 115.734 115.700 -0.150 0.000 2.368 454 S HA -0.127 4.347 4.470 0.007 0.000 0.225 454 S C 1.955 176.487 174.600 -0.113 0.000 1.030 454 S CA 1.447 59.575 58.200 -0.120 0.000 0.999 454 S CB -0.206 62.928 63.200 -0.110 0.000 0.844 454 S HN 0.488 nan 8.310 nan 0.000 0.459 455 A N 1.211 123.934 122.820 -0.162 0.000 1.930 455 A HA 0.143 4.467 4.320 0.007 0.000 0.217 455 A C 2.247 179.820 177.584 -0.018 0.000 1.175 455 A CA 1.273 53.225 52.037 -0.141 0.000 0.627 455 A CB -0.715 18.078 19.000 -0.345 0.000 0.815 455 A HN 0.581 nan 8.150 nan 0.000 0.443 456 L N 0.440 121.633 121.223 -0.050 0.000 2.056 456 L HA -0.164 4.180 4.340 0.007 0.000 0.207 456 L C 2.929 179.814 176.870 0.025 0.000 1.078 456 L CA 1.542 56.401 54.840 0.031 0.000 0.749 456 L CB -0.456 41.589 42.059 -0.024 0.000 0.901 456 L HN 0.586 nan 8.230 nan 0.000 0.433 457 S N -1.289 114.394 115.700 -0.029 0.000 2.469 457 S HA -0.164 4.311 4.470 0.007 0.000 0.238 457 S C 1.713 176.318 174.600 0.009 0.000 0.998 457 S CA 0.683 58.871 58.200 -0.021 0.000 0.957 457 S CB -0.186 62.982 63.200 -0.054 0.000 0.764 457 S HN 0.444 nan 8.310 nan 0.000 0.514 458 Q N 0.486 120.298 119.800 0.020 0.000 2.319 458 Q HA 0.246 4.590 4.340 0.007 0.000 0.202 458 Q C 1.142 177.185 176.000 0.072 0.000 0.896 458 Q CA 0.555 56.380 55.803 0.037 0.000 0.942 458 Q CB 0.511 29.265 28.738 0.026 0.000 1.083 458 Q HN 0.818 nan 8.270 nan 0.000 0.510 459 G N 1.376 110.232 108.800 0.093 0.000 2.132 459 G HA2 -0.317 3.647 3.960 0.007 0.000 0.228 459 G HA3 -0.317 3.647 3.960 0.007 0.000 0.228 459 G C -0.399 174.581 174.900 0.134 0.000 1.000 459 G CA -0.001 45.164 45.100 0.108 0.000 0.693 459 G HN 0.436 nan 8.290 nan 0.000 0.515 460 Y N 2.006 122.326 120.300 0.033 0.000 2.335 460 Y HA 0.662 5.216 4.550 0.007 0.000 0.331 460 Y C 0.527 176.457 175.900 0.050 0.000 1.094 460 Y CA -0.586 57.533 58.100 0.032 0.000 1.253 460 Y CB 0.567 39.025 38.460 -0.004 0.000 1.203 460 Y HN 0.202 nan 8.280 nan 0.000 0.508 461 R N 6.040 126.222 120.500 -0.530 0.000 2.803 461 R HA 0.366 4.710 4.340 0.007 0.000 0.276 461 R C -0.768 175.019 176.300 -0.855 0.000 0.978 461 R CA -1.228 54.593 56.100 -0.465 0.000 0.939 461 R CB 1.686 31.915 30.300 -0.119 0.000 1.179 461 R HN 0.870 nan 8.270 nan 0.000 0.472 462 M N 3.292 122.579 119.600 -0.521 0.000 2.260 462 M HA 0.098 4.582 4.480 0.007 0.000 0.348 462 M C -1.789 174.491 176.300 -0.034 0.000 1.342 462 M CA -0.889 54.242 55.300 -0.282 0.000 1.040 462 M CB 0.063 32.453 32.600 -0.351 0.000 1.810 462 M HN 0.088 nan 8.290 nan 0.000 0.453 463 P HA 0.109 nan 4.420 nan 0.000 0.272 463 P C -0.703 176.511 177.300 -0.144 0.000 1.240 463 P CA -0.442 62.637 63.100 -0.036 0.000 0.791 463 P CB 0.427 32.103 31.700 -0.039 0.000 0.978 464 R N 1.257 121.420 120.500 -0.561 0.000 2.504 464 R HA 0.028 4.373 4.340 0.007 0.000 0.291 464 R C -0.179 175.948 176.300 -0.288 0.000 0.974 464 R CA 0.276 55.853 56.100 -0.872 0.000 1.077 464 R CB -0.230 29.536 30.300 -0.889 0.000 0.926 464 R HN 0.335 nan 8.270 nan 0.000 0.407 465 M N 2.850 122.368 119.600 -0.137 0.000 2.250 465 M HA 0.129 4.613 4.480 0.007 0.000 0.344 465 M C 0.276 176.554 176.300 -0.036 0.000 1.150 465 M CA 0.298 55.593 55.300 -0.009 0.000 1.147 465 M CB 0.977 33.621 32.600 0.073 0.000 1.498 465 M HN 0.475 nan 8.290 nan 0.000 0.461 466 E N 2.384 122.578 120.200 -0.011 0.000 2.452 466 E HA -0.063 4.291 4.350 0.007 0.000 0.261 466 E C -0.376 176.225 176.600 0.002 0.000 0.987 466 E CA 0.168 56.564 56.400 -0.007 0.000 0.926 466 E CB 0.198 29.901 29.700 0.005 0.000 0.934 466 E HN 0.629 nan 8.360 nan 0.000 0.452 467 N N 1.919 120.621 118.700 0.004 0.000 2.738 467 N HA -0.210 4.534 4.740 0.007 0.000 0.249 467 N C -1.232 174.285 175.510 0.011 0.000 1.047 467 N CA 0.945 54.005 53.050 0.017 0.000 0.707 467 N CB -1.874 36.635 38.487 0.037 0.000 0.937 467 N HN 0.358 nan 8.380 nan 0.000 0.545 468 C N 1.142 120.443 119.300 0.001 0.000 2.442 468 C HA 0.430 4.894 4.460 0.007 0.000 0.335 468 C C -2.262 172.748 174.990 0.033 0.000 1.134 468 C CA -1.480 57.540 59.018 0.004 0.000 1.344 468 C CB 1.146 28.886 27.740 0.001 0.000 1.956 468 C HN 0.255 nan 8.230 nan 0.000 0.438 469 P HA 0.159 nan 4.420 nan 0.000 0.268 469 P C 0.584 177.979 177.300 0.158 0.000 1.205 469 P CA 0.522 63.698 63.100 0.127 0.000 0.771 469 P CB 0.884 32.721 31.700 0.227 0.000 0.858 470 D N 2.229 122.709 120.400 0.134 0.000 2.157 470 D HA -0.212 4.432 4.640 0.007 0.000 0.191 470 D C 1.510 177.923 176.300 0.188 0.000 1.004 470 D CA 1.763 55.855 54.000 0.153 0.000 0.854 470 D CB -0.140 40.721 40.800 0.102 0.000 0.936 470 D HN 0.507 nan 8.370 nan 0.000 0.446 471 E N 0.034 120.356 120.200 0.203 0.000 2.118 471 E HA -0.134 4.220 4.350 0.007 0.000 0.195 471 E C 1.947 178.755 176.600 0.347 0.000 0.992 471 E CA 0.248 56.795 56.400 0.246 0.000 0.804 471 E CB -0.174 29.618 29.700 0.154 0.000 0.741 471 E HN 0.139 nan 8.360 nan 0.000 0.458 472 L N -0.711 120.705 121.223 0.320 0.000 2.131 472 L HA -0.086 4.258 4.340 0.007 0.000 0.206 472 L C 1.969 178.860 176.870 0.035 0.000 1.087 472 L CA 1.428 56.311 54.840 0.070 0.000 0.767 472 L CB -0.446 41.545 42.059 -0.113 0.000 0.917 472 L HN 0.181 nan 8.230 nan 0.000 0.441 473 Y N 0.420 120.696 120.300 -0.039 0.000 2.293 473 Y HA -0.222 4.332 4.550 0.006 0.000 0.291 473 Y C 2.108 177.931 175.900 -0.129 0.000 1.137 473 Y CA 1.743 59.788 58.100 -0.090 0.000 1.202 473 Y CB -0.288 38.153 38.460 -0.033 0.000 0.990 473 Y HN 0.322 nan 8.280 nan 0.000 0.537 474 D N 0.081 120.419 120.400 -0.104 0.000 2.178 474 D HA -0.174 4.470 4.640 0.007 0.000 0.201 474 D C 2.243 178.417 176.300 -0.209 0.000 0.980 474 D CA 1.605 55.505 54.000 -0.168 0.000 0.842 474 D CB -0.249 40.536 40.800 -0.025 0.000 0.948 474 D HN 0.451 nan 8.370 nan 0.000 0.472 475 I N 0.300 120.776 120.570 -0.155 0.000 2.286 475 I HA -0.193 3.981 4.170 0.007 0.000 0.245 475 I C 2.476 178.385 176.117 -0.346 0.000 1.104 475 I CA 0.684 61.898 61.300 -0.143 0.000 1.397 475 I CB -0.154 37.825 38.000 -0.036 0.000 1.072 475 I HN -0.084 nan 8.210 nan 0.000 0.417 476 M N 0.206 119.480 119.600 -0.543 0.000 2.117 476 M HA -0.246 4.238 4.480 0.007 0.000 0.262 476 M C 2.358 177.816 176.300 -1.404 0.000 1.065 476 M CA 1.830 56.489 55.300 -1.069 0.000 1.114 476 M CB -0.431 31.469 32.600 -1.166 0.000 1.361 476 M HN 0.075 nan 8.290 nan 0.000 0.408 477 K N 0.278 120.085 120.400 -0.989 0.000 2.097 477 K HA -0.072 4.253 4.320 0.007 0.000 0.205 477 K C 1.903 178.243 176.600 -0.433 0.000 1.050 477 K CA 1.279 57.151 56.287 -0.692 0.000 0.938 477 K CB -0.002 32.145 32.500 -0.588 0.000 0.718 477 K HN 0.233 nan 8.250 nan 0.000 0.442 478 M N -0.262 119.117 119.600 -0.367 0.000 2.159 478 M HA -0.236 4.248 4.480 0.007 0.000 0.263 478 M C 2.144 178.309 176.300 -0.226 0.000 1.063 478 M CA 1.267 56.430 55.300 -0.229 0.000 1.110 478 M CB -0.081 32.424 32.600 -0.159 0.000 1.374 478 M HN 0.279 nan 8.290 nan 0.000 0.411 479 C N -1.209 117.872 119.300 -0.365 0.000 2.448 479 C HA -0.104 4.360 4.460 0.007 0.000 0.280 479 C C 1.454 176.316 174.990 -0.213 0.000 1.398 479 C CA 0.156 59.000 59.018 -0.290 0.000 1.774 479 C CB -0.995 26.526 27.740 -0.366 0.000 1.888 479 C HN 0.659 nan 8.230 nan 0.000 0.519 480 W N 0.846 121.894 121.300 -0.421 0.000 3.194 480 W HA 0.360 5.024 4.660 0.007 0.000 0.408 480 W C 0.598 176.994 176.519 -0.205 0.000 1.072 480 W CA -1.184 55.696 57.345 -0.777 0.000 1.953 480 W CB -0.988 27.877 29.460 -0.991 0.000 1.091 480 W HN 0.134 nan 8.180 nan 0.000 0.699 481 K N 1.560 122.035 120.400 0.125 0.000 2.447 481 K HA -0.082 4.242 4.320 0.007 0.000 0.281 481 K C 1.406 178.175 176.600 0.281 0.000 1.031 481 K CA 0.371 56.744 56.287 0.144 0.000 1.019 481 K CB 0.895 33.429 32.500 0.056 0.000 0.918 481 K HN -0.070 nan 8.250 nan 0.000 0.476 482 E N 3.735 124.082 120.200 0.244 0.000 2.086 482 E HA -0.242 4.113 4.350 0.007 0.000 0.200 482 E C -0.324 176.362 176.600 0.143 0.000 1.012 482 E CA 1.755 58.289 56.400 0.224 0.000 0.812 482 E CB 0.103 29.888 29.700 0.142 0.000 0.743 482 E HN 0.395 nan 8.360 nan 0.000 0.453 483 K N -0.420 120.036 120.400 0.093 0.000 2.273 483 K HA 0.300 4.624 4.320 0.007 0.000 0.287 483 K C 0.640 177.270 176.600 0.050 0.000 1.089 483 K CA 0.229 56.543 56.287 0.045 0.000 0.909 483 K CB 0.906 33.417 32.500 0.018 0.000 1.123 483 K HN 0.256 nan 8.250 nan 0.000 0.473 484 A N 4.310 127.155 122.820 0.042 0.000 1.927 484 A HA -0.260 4.064 4.320 0.007 0.000 0.220 484 A C 1.727 179.320 177.584 0.015 0.000 1.185 484 A CA 2.073 54.137 52.037 0.045 0.000 0.639 484 A CB -0.477 18.532 19.000 0.016 0.000 0.820 484 A HN 0.939 nan 8.150 nan 0.000 0.451 485 E N -0.020 120.176 120.200 -0.007 0.000 2.409 485 E HA -0.178 4.177 4.350 0.007 0.000 0.198 485 E C 0.803 177.381 176.600 -0.036 0.000 1.024 485 E CA 1.257 57.643 56.400 -0.024 0.000 0.861 485 E CB -0.298 29.385 29.700 -0.029 0.000 0.788 485 E HN 0.798 nan 8.360 nan 0.000 0.521 486 E N 0.953 121.137 120.200 -0.027 0.000 2.465 486 E HA 0.140 4.495 4.350 0.007 0.000 0.195 486 E C -0.048 176.515 176.600 -0.061 0.000 1.028 486 E CA -0.256 56.117 56.400 -0.046 0.000 0.899 486 E CB 0.442 30.125 29.700 -0.029 0.000 1.032 486 E HN 0.180 nan 8.360 nan 0.000 0.468 487 R N 2.398 122.868 120.500 -0.051 0.000 2.457 487 R HA 0.286 4.631 4.340 0.007 0.000 0.284 487 R C -2.268 173.947 176.300 -0.143 0.000 1.024 487 R CA -1.823 54.233 56.100 -0.074 0.000 1.025 487 R CB 0.375 30.668 30.300 -0.011 0.000 1.063 487 R HN -0.042 nan 8.270 nan 0.000 0.493 488 P HA 0.007 nan 4.420 nan 0.000 0.274 488 P C -0.247 176.920 177.300 -0.222 0.000 1.246 488 P CA -0.300 62.652 63.100 -0.246 0.000 0.795 488 P CB 0.468 32.035 31.700 -0.223 0.000 1.006 489 T N -2.181 112.282 114.554 -0.152 0.000 2.868 489 T HA 0.211 4.565 4.350 0.007 0.000 0.292 489 T C 0.995 175.635 174.700 -0.101 0.000 1.028 489 T CA -0.242 61.792 62.100 -0.110 0.000 1.059 489 T CB -0.050 68.816 68.868 -0.004 0.000 0.991 489 T HN 0.091 nan 8.240 nan 0.000 0.531 490 F N 0.295 120.225 119.950 -0.033 0.000 2.293 490 F HA 0.082 4.613 4.527 0.006 0.000 0.300 490 F C 2.208 177.963 175.800 -0.075 0.000 1.086 490 F CA 0.839 58.770 58.000 -0.115 0.000 1.375 490 F CB -0.671 38.242 39.000 -0.145 0.000 1.045 490 F HN 0.675 nan 8.300 nan 0.000 0.516 491 D N -1.291 119.204 120.400 0.157 0.000 2.144 491 D HA -0.254 4.390 4.640 0.007 0.000 0.199 491 D C 2.107 178.465 176.300 0.096 0.000 0.984 491 D CA 1.060 55.122 54.000 0.103 0.000 0.834 491 D CB -0.221 40.633 40.800 0.091 0.000 0.955 491 D HN 0.336 nan 8.370 nan 0.000 0.465 492 Y N 0.465 120.758 120.300 -0.012 0.000 2.200 492 Y HA -0.053 4.502 4.550 0.008 0.000 0.290 492 Y C 1.860 177.747 175.900 -0.021 0.000 1.137 492 Y CA 1.280 59.365 58.100 -0.024 0.000 1.163 492 Y CB -0.111 38.322 38.460 -0.046 0.000 0.988 492 Y HN -0.016 nan 8.280 nan 0.000 0.518 493 L N 0.027 121.296 121.223 0.077 0.000 2.027 493 L HA -0.237 4.107 4.340 0.007 0.000 0.206 493 L C 2.688 179.544 176.870 -0.023 0.000 1.074 493 L CA 1.764 56.614 54.840 0.016 0.000 0.745 493 L CB -0.764 41.284 42.059 -0.018 0.000 0.898 493 L HN 0.274 nan 8.230 nan 0.000 0.433 494 Q N -0.327 119.464 119.800 -0.015 0.000 2.096 494 Q HA -0.254 4.090 4.340 0.007 0.000 0.204 494 Q C 2.381 178.356 176.000 -0.042 0.000 0.982 494 Q CA 2.190 57.987 55.803 -0.010 0.000 0.850 494 Q CB -0.031 28.710 28.738 0.004 0.000 0.901 494 Q HN 0.428 nan 8.270 nan 0.000 0.422 495 S N -0.774 114.875 115.700 -0.085 0.000 2.345 495 S HA -0.101 4.373 4.470 0.007 0.000 0.220 495 S C 1.967 176.461 174.600 -0.177 0.000 1.031 495 S CA 1.352 59.477 58.200 -0.125 0.000 0.996 495 S CB -0.264 62.847 63.200 -0.149 0.000 0.882 495 S HN 0.327 nan 8.310 nan 0.000 0.445 496 V N 1.794 121.541 119.914 -0.278 0.000 2.515 496 V HA -0.067 4.057 4.120 0.007 0.000 0.250 496 V C 2.358 178.396 176.094 -0.093 0.000 1.058 496 V CA 1.589 63.734 62.300 -0.258 0.000 1.064 496 V CB -0.580 30.999 31.823 -0.407 0.000 0.675 496 V HN 0.456 nan 8.190 nan 0.000 0.461 497 L N -0.587 120.606 121.223 -0.051 0.000 2.131 497 L HA -0.102 4.242 4.340 0.007 0.000 0.206 497 L C 2.039 178.890 176.870 -0.033 0.000 1.087 497 L CA 1.368 56.204 54.840 -0.007 0.000 0.767 497 L CB -0.483 41.592 42.059 0.026 0.000 0.917 497 L HN 0.286 nan 8.230 nan 0.000 0.441 498 D N -0.321 120.049 120.400 -0.051 0.000 2.403 498 D HA -0.145 4.499 4.640 0.007 0.000 0.227 498 D C 0.359 176.579 176.300 -0.133 0.000 0.995 498 D CA 0.855 54.819 54.000 -0.060 0.000 0.928 498 D CB 0.080 40.857 40.800 -0.038 0.000 0.887 498 D HN 0.161 nan 8.370 nan 0.000 0.529 499 D N -1.871 118.406 120.400 -0.204 0.000 2.620 499 D HA 0.090 4.734 4.640 0.007 0.000 0.260 499 D C 0.073 175.973 176.300 -0.668 0.000 1.367 499 D CA -0.223 53.528 54.000 -0.415 0.000 0.805 499 D CB -0.019 40.630 40.800 -0.252 0.000 1.096 499 D HN 0.188 nan 8.370 nan 0.000 0.488 500 F N 0.131 119.698 119.950 -0.638 0.000 2.706 500 F HA 0.071 4.601 4.527 0.004 0.000 0.308 500 F C -0.363 175.254 175.800 -0.305 0.000 1.095 500 F CA -0.350 57.402 58.000 -0.413 0.000 1.244 500 F CB 0.219 39.103 39.000 -0.193 0.000 1.063 500 F HN -0.206 nan 8.300 nan 0.000 0.582 501 Y N 1.347 121.767 120.300 0.201 0.000 2.993 501 Y HA 0.044 4.597 4.550 0.005 0.000 0.206 501 Y C 0.547 176.596 175.900 0.248 0.000 1.256 501 Y CA 0.896 59.080 58.100 0.139 0.000 0.808 501 Y CB -2.504 35.976 38.460 0.033 0.000 1.211 501 Y HN 0.593 nan 8.280 nan 0.000 0.417 502 T N 0.000 114.774 114.554 0.366 0.000 3.816 502 T HA 0.000 4.354 4.350 0.007 0.000 0.228 502 T CA 0.000 62.222 62.100 0.204 0.000 1.349 502 T CB 0.000 68.976 68.868 0.180 0.000 0.612 502 T HN 0.000 nan 8.240 nan 0.000 0.658