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 1usv_1_G DATA FIRST_RESID 272 DATA SEQUENCE KTKPLWTRNP SDITQEEYNA FYKSISNDWE DPLYVKHFSV EGQLEFRAIL DATA SEQUENCE FIPKRAPFXX XXXXXKKNNI KLYVRRVFIT DEAEDLIPEW LSFVKGVVDS DATA SEQUENCE EDLPLNLSRE MLQQNKIMKV IRKNIVKKLI EAFNEIAEDS EQFEKFYSAF DATA SEQUENCE SKNIKLGVHE DTQNRAALAK LLRYNSTKSV DELTSLTDYV TRMPEHQKNI DATA SEQUENCE YYITGESLKA VEKSPFLDAL KAKNFEVLFL TDPIDEYAFT QLKEFEGKTL DATA SEQUENCE VDITK 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 272 K HA 0.000 nan 4.320 nan 0.000 0.191 272 K C 0.000 176.562 176.600 -0.063 0.000 0.988 272 K CA 0.000 56.260 56.287 -0.046 0.000 0.838 272 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 273 T N 0.577 115.082 114.554 -0.081 0.000 2.893 273 T HA 0.350 4.700 4.350 0.000 0.000 0.324 273 T C -0.493 174.111 174.700 -0.159 0.000 1.082 273 T CA -0.968 61.066 62.100 -0.110 0.000 0.983 273 T CB 0.360 69.162 68.868 -0.111 0.000 1.005 273 T HN 0.508 nan 8.240 nan 0.000 0.475 274 K N 3.547 123.848 120.400 -0.166 0.000 2.453 274 K HA 0.175 4.495 4.320 0.000 0.000 0.280 274 K C -2.206 174.162 176.600 -0.386 0.000 1.045 274 K CA -1.320 54.827 56.287 -0.234 0.000 1.059 274 K CB -0.410 31.987 32.500 -0.173 0.000 0.901 274 K HN 0.343 nan 8.250 nan 0.000 0.475 275 P HA -0.144 nan 4.420 nan 0.000 0.256 275 P C 0.893 177.668 177.300 -0.876 0.000 1.173 275 P CA -0.138 62.351 63.100 -1.019 0.000 0.768 275 P CB 0.475 30.975 31.700 -1.999 0.000 0.758 276 L N 5.009 125.940 121.223 -0.487 0.000 2.230 276 L HA -0.209 4.131 4.340 0.000 0.000 0.223 276 L C 1.985 178.899 176.870 0.072 0.000 1.091 276 L CA 2.377 57.118 54.840 -0.165 0.000 0.807 276 L CB -1.464 40.564 42.059 -0.052 0.000 0.896 276 L HN 0.620 nan 8.230 nan 0.000 0.445 277 W N -0.968 120.419 121.300 0.145 0.000 2.468 277 W HA -0.018 4.642 4.660 0.000 0.000 0.262 277 W C 2.083 178.777 176.519 0.290 0.000 1.241 277 W CA 1.285 58.841 57.345 0.352 0.000 1.232 277 W CB -2.023 27.573 29.460 0.227 0.000 1.124 277 W HN 0.315 nan 8.180 nan 0.000 0.597 278 T N -1.870 112.705 114.554 0.036 0.000 3.081 278 T HA 0.240 4.590 4.350 0.000 0.000 0.255 278 T C 0.937 175.655 174.700 0.030 0.000 1.113 278 T CA -0.062 62.060 62.100 0.036 0.000 1.082 278 T CB -0.131 68.659 68.868 -0.130 0.000 0.939 278 T HN 0.110 nan 8.240 nan 0.000 0.506 279 R N 1.348 121.889 120.500 0.067 0.000 2.606 279 R HA 0.517 4.857 4.340 0.000 0.000 0.249 279 R C -0.167 176.171 176.300 0.064 0.000 1.127 279 R CA -0.887 55.239 56.100 0.043 0.000 1.133 279 R CB 0.179 30.490 30.300 0.018 0.000 1.243 279 R HN 0.132 nan 8.270 nan 0.000 0.558 280 N N 1.400 120.118 118.700 0.031 0.000 2.513 280 N HA 0.035 4.775 4.740 0.000 0.000 0.268 280 N C -1.725 173.848 175.510 0.105 0.000 1.180 280 N CA -1.296 51.771 53.050 0.027 0.000 0.948 280 N CB 0.867 39.361 38.487 0.012 0.000 1.083 280 N HN 0.231 nan 8.380 nan 0.000 0.455 281 P HA -0.061 nan 4.420 nan 0.000 0.215 281 P C 0.058 177.477 177.300 0.199 0.000 1.157 281 P CA 0.997 64.300 63.100 0.339 0.000 0.856 281 P CB 0.128 32.018 31.700 0.317 0.000 0.786 282 S N 0.525 116.295 115.700 0.117 0.000 2.967 282 S HA 0.068 4.538 4.470 0.000 0.000 0.254 282 S C 0.393 175.020 174.600 0.044 0.000 1.089 282 S CA 0.381 58.627 58.200 0.077 0.000 1.183 282 S CB -0.974 62.258 63.200 0.054 0.000 0.848 282 S HN 0.153 nan 8.310 nan 0.000 0.477 283 D N 1.116 121.539 120.400 0.037 0.000 3.671 283 D HA 0.330 4.970 4.640 0.000 0.000 0.291 283 D C -0.698 175.582 176.300 -0.033 0.000 1.373 283 D CA 0.051 54.052 54.000 0.003 0.000 0.753 283 D CB 0.300 41.103 40.800 0.005 0.000 1.338 283 D HN 0.268 nan 8.370 nan 0.000 0.690 284 I N -0.348 120.175 120.570 -0.079 0.000 3.149 284 I HA 0.256 4.426 4.170 0.000 0.000 0.310 284 I C -0.010 175.982 176.117 -0.210 0.000 1.343 284 I CA -0.868 60.306 61.300 -0.210 0.000 0.955 284 I CB 2.404 40.138 38.000 -0.443 0.000 1.309 284 I HN -0.102 nan 8.210 nan 0.000 0.478 285 T N -1.211 113.200 114.554 -0.238 0.000 2.940 285 T HA 0.309 4.659 4.350 0.000 0.000 0.288 285 T C 0.388 175.033 174.700 -0.091 0.000 1.033 285 T CA -0.460 61.570 62.100 -0.118 0.000 1.033 285 T CB 2.064 70.896 68.868 -0.060 0.000 1.079 285 T HN 0.672 nan 8.240 nan 0.000 0.496 286 Q N 0.672 120.498 119.800 0.044 0.000 2.152 286 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 286 Q C 1.694 177.773 176.000 0.131 0.000 0.985 286 Q CA 2.260 58.151 55.803 0.148 0.000 0.863 286 Q CB -0.442 28.361 28.738 0.109 0.000 0.904 286 Q HN 0.842 nan 8.270 nan 0.000 0.422 287 E N 0.568 120.808 120.200 0.067 0.000 2.077 287 E HA -0.175 4.175 4.350 0.000 0.000 0.193 287 E C 1.890 178.533 176.600 0.071 0.000 0.989 287 E CA 1.627 58.065 56.400 0.064 0.000 0.800 287 E CB -0.220 29.501 29.700 0.035 0.000 0.746 287 E HN 0.559 nan 8.360 nan 0.000 0.452 288 E N -0.192 120.020 120.200 0.020 0.000 2.038 288 E HA -0.197 4.153 4.350 0.000 0.000 0.195 288 E C 2.070 178.763 176.600 0.156 0.000 1.000 288 E CA 1.199 57.606 56.400 0.013 0.000 0.803 288 E CB -0.347 29.286 29.700 -0.112 0.000 0.750 288 E HN 0.398 nan 8.360 nan 0.000 0.448 289 Y N 1.398 121.796 120.300 0.163 0.000 2.070 289 Y HA -0.266 4.284 4.550 0.000 0.000 0.280 289 Y C 2.484 178.458 175.900 0.122 0.000 1.148 289 Y CA 0.632 58.883 58.100 0.251 0.000 1.125 289 Y CB -0.201 38.404 38.460 0.243 0.000 0.975 289 Y HN 0.064 nan 8.280 nan 0.000 0.492 290 N N 0.443 119.293 118.700 0.249 0.000 2.036 290 N HA -0.287 4.453 4.740 0.000 0.000 0.199 290 N C 1.888 177.470 175.510 0.119 0.000 1.036 290 N CA 1.611 54.743 53.050 0.138 0.000 0.870 290 N CB -1.013 37.547 38.487 0.121 0.000 1.055 290 N HN 0.419 nan 8.380 nan 0.000 0.436 291 A N 1.260 124.159 122.820 0.133 0.000 1.859 291 A HA -0.193 4.127 4.320 0.000 0.000 0.217 291 A C 2.204 179.897 177.584 0.181 0.000 1.198 291 A CA 1.606 53.713 52.037 0.117 0.000 0.629 291 A CB -1.359 17.702 19.000 0.101 0.000 0.830 291 A HN 0.427 nan 8.150 nan 0.000 0.446 292 F N -1.210 118.774 119.950 0.056 0.000 2.091 292 F HA -0.303 4.224 4.527 0.000 0.000 0.299 292 F C 2.296 178.095 175.800 -0.000 0.000 1.103 292 F CA 2.050 60.104 58.000 0.091 0.000 1.228 292 F CB -0.258 38.887 39.000 0.241 0.000 0.984 292 F HN 0.448 nan 8.300 nan 0.000 0.477 293 Y N 1.830 121.930 120.300 -0.333 0.000 2.070 293 Y HA -0.273 4.277 4.550 0.000 0.000 0.280 293 Y C 2.324 178.041 175.900 -0.304 0.000 1.148 293 Y CA 2.138 59.780 58.100 -0.764 0.000 1.125 293 Y CB -0.965 36.815 38.460 -1.133 0.000 0.975 293 Y HN -0.030 nan 8.280 nan 0.000 0.492 294 K N -0.306 119.821 120.400 -0.454 0.000 2.160 294 K HA -0.142 4.178 4.320 0.000 0.000 0.206 294 K C 2.019 178.488 176.600 -0.217 0.000 1.047 294 K CA 1.629 57.671 56.287 -0.407 0.000 0.930 294 K CB -0.269 32.142 32.500 -0.148 0.000 0.720 294 K HN 0.224 nan 8.250 nan 0.000 0.450 295 S N 0.698 116.363 115.700 -0.060 0.000 2.561 295 S HA 0.030 4.500 4.470 0.000 0.000 0.225 295 S C 1.666 176.306 174.600 0.067 0.000 0.977 295 S CA 0.626 58.853 58.200 0.045 0.000 0.926 295 S CB -0.125 63.163 63.200 0.147 0.000 0.769 295 S HN 0.401 nan 8.310 nan 0.000 0.533 296 I N -1.927 118.640 120.570 -0.005 0.000 4.456 296 I HA 0.277 4.447 4.170 0.000 0.000 0.329 296 I C 1.544 177.635 176.117 -0.042 0.000 1.313 296 I CA 0.180 61.500 61.300 0.033 0.000 1.205 296 I CB 0.229 38.283 38.000 0.090 0.000 1.179 296 I HN 0.176 nan 8.210 nan 0.000 0.419 297 S N -0.547 115.046 115.700 -0.179 0.000 2.599 297 S HA 0.241 4.711 4.470 0.000 0.000 0.236 297 S C 0.563 175.070 174.600 -0.156 0.000 1.077 297 S CA -0.075 58.031 58.200 -0.156 0.000 0.906 297 S CB -0.036 63.032 63.200 -0.220 0.000 0.804 297 S HN 0.433 nan 8.310 nan 0.000 0.497 298 N N 2.505 121.064 118.700 -0.235 0.000 2.744 298 N HA -0.103 4.637 4.740 0.000 0.000 0.263 298 N C -1.775 173.659 175.510 -0.126 0.000 1.150 298 N CA 0.938 53.910 53.050 -0.130 0.000 0.668 298 N CB -1.138 37.330 38.487 -0.032 0.000 0.908 298 N HN 0.701 nan 8.380 nan 0.000 0.562 299 D N -0.247 119.979 120.400 -0.290 0.000 2.649 299 D HA 0.384 5.024 4.640 0.000 0.000 0.249 299 D C 1.254 177.421 176.300 -0.223 0.000 1.112 299 D CA -0.753 52.997 54.000 -0.417 0.000 0.850 299 D CB 0.534 41.032 40.800 -0.503 0.000 1.399 299 D HN 0.299 nan 8.370 nan 0.000 0.503 300 W N 3.431 124.750 121.300 0.033 0.000 2.374 300 W HA 0.045 4.705 4.660 0.000 0.000 0.288 300 W C 0.640 177.191 176.519 0.054 0.000 1.218 300 W CA 0.274 57.640 57.345 0.035 0.000 1.245 300 W CB -0.634 28.853 29.460 0.045 0.000 1.126 300 W HN 0.361 nan 8.180 nan 0.000 0.545 301 E N 1.425 121.557 120.200 -0.114 0.000 2.232 301 E HA 0.163 4.513 4.350 0.000 0.000 0.264 301 E C -0.232 176.408 176.600 0.066 0.000 0.973 301 E CA -0.967 55.451 56.400 0.030 0.000 0.849 301 E CB 1.023 30.757 29.700 0.056 0.000 1.198 301 E HN -0.139 nan 8.360 nan 0.000 0.407 302 D N 1.423 121.885 120.400 0.103 0.000 2.319 302 D HA 0.067 4.707 4.640 0.000 0.000 0.235 302 D C -1.885 174.450 176.300 0.058 0.000 1.304 302 D CA -0.645 53.428 54.000 0.121 0.000 0.894 302 D CB -0.179 40.663 40.800 0.069 0.000 1.183 302 D HN 0.321 nan 8.370 nan 0.000 0.472 303 P HA 0.095 nan 4.420 nan 0.000 0.290 303 P C 0.726 177.940 177.300 -0.143 0.000 1.275 303 P CA -0.636 62.160 63.100 -0.507 0.000 0.841 303 P CB 1.426 32.363 31.700 -1.272 0.000 1.042 304 L N 3.075 124.286 121.223 -0.019 0.000 2.012 304 L HA -0.024 4.316 4.340 0.000 0.000 0.210 304 L C 0.470 177.436 176.870 0.160 0.000 1.073 304 L CA 2.022 56.924 54.840 0.104 0.000 0.748 304 L CB -0.844 41.327 42.059 0.187 0.000 0.891 304 L HN 0.460 nan 8.230 nan 0.000 0.431 305 Y N -2.486 117.807 120.300 -0.011 0.000 2.625 305 Y HA 0.515 5.065 4.550 0.000 0.000 0.338 305 Y C -1.343 174.539 175.900 -0.031 0.000 1.123 305 Y CA -0.976 57.115 58.100 -0.014 0.000 1.046 305 Y CB 1.647 40.099 38.460 -0.013 0.000 1.299 305 Y HN -0.299 nan 8.280 nan 0.000 0.464 306 V N 4.587 124.281 119.914 -0.366 0.000 2.610 306 V HA 0.554 4.674 4.120 0.000 0.000 0.298 306 V C -1.963 173.904 176.094 -0.378 0.000 1.067 306 V CA -0.597 61.498 62.300 -0.343 0.000 0.894 306 V CB 1.522 33.072 31.823 -0.455 0.000 1.015 306 V HN 0.748 nan 8.190 nan 0.000 0.432 307 K N 5.129 125.415 120.400 -0.190 0.000 2.293 307 K HA 0.512 4.832 4.320 0.000 0.000 0.267 307 K C -0.872 175.771 176.600 0.072 0.000 1.010 307 K CA -0.376 55.917 56.287 0.012 0.000 0.875 307 K CB 0.751 33.318 32.500 0.111 0.000 1.106 307 K HN 0.947 nan 8.250 nan 0.000 0.450 308 H N 4.937 124.001 119.070 -0.010 0.000 2.481 308 H HA 0.468 5.024 4.556 0.000 0.000 0.333 308 H C -1.194 174.230 175.328 0.159 0.000 1.066 308 H CA -0.976 55.072 56.048 -0.000 0.000 1.209 308 H CB 0.601 30.382 29.762 0.031 0.000 1.445 308 H HN 0.573 nan 8.280 nan 0.000 0.488 309 F N 1.388 121.299 119.950 -0.064 0.000 2.686 309 F HA 0.474 5.001 4.527 0.000 0.000 0.311 309 F C -1.419 174.227 175.800 -0.257 0.000 1.128 309 F CA -1.104 56.796 58.000 -0.166 0.000 0.946 309 F CB 1.667 40.589 39.000 -0.130 0.000 1.336 309 F HN 0.299 nan 8.300 nan 0.000 0.457 310 S N 0.913 116.530 115.700 -0.139 0.000 2.620 310 S HA 0.551 5.021 4.470 0.000 0.000 0.244 310 S C -1.295 173.141 174.600 -0.274 0.000 1.192 310 S CA -0.650 57.362 58.200 -0.313 0.000 1.148 310 S CB 0.507 63.569 63.200 -0.230 0.000 1.106 310 S HN 0.750 nan 8.310 nan 0.000 0.474 311 V N 3.543 123.165 119.914 -0.487 0.000 2.479 311 V HA 0.257 4.378 4.120 0.000 0.000 0.281 311 V C 0.189 176.148 176.094 -0.225 0.000 1.031 311 V CA 0.418 62.522 62.300 -0.327 0.000 1.038 311 V CB 0.161 31.747 31.823 -0.394 0.000 0.981 311 V HN 0.896 nan 8.190 nan 0.000 0.478 312 E N 3.993 124.126 120.200 -0.112 0.000 2.279 312 E HA 0.649 4.999 4.350 0.000 0.000 0.252 312 E C 0.361 176.943 176.600 -0.031 0.000 0.894 312 E CA -0.118 56.243 56.400 -0.064 0.000 0.785 312 E CB 1.999 31.663 29.700 -0.061 0.000 1.237 312 E HN 0.829 nan 8.360 nan 0.000 0.418 313 G N 1.486 110.281 108.800 -0.009 0.000 2.725 313 G HA2 -0.113 3.847 3.960 0.000 0.000 0.098 313 G HA3 -0.113 3.847 3.960 0.000 0.000 0.098 313 G C -0.016 174.891 174.900 0.012 0.000 1.188 313 G CA -0.486 44.614 45.100 -0.000 0.000 1.237 313 G HN 0.340 nan 8.290 nan 0.000 0.596 314 Q N -0.381 119.429 119.800 0.016 0.000 2.561 314 Q HA 0.173 4.513 4.340 0.000 0.000 0.217 314 Q C -0.382 175.638 176.000 0.033 0.000 0.980 314 Q CA 0.756 56.571 55.803 0.020 0.000 0.927 314 Q CB 0.080 28.828 28.738 0.017 0.000 0.980 314 Q HN 0.267 nan 8.270 nan 0.000 0.525 315 L N -0.375 120.875 121.223 0.046 0.000 2.643 315 L HA 0.271 4.611 4.340 0.000 0.000 0.256 315 L C -1.685 175.242 176.870 0.095 0.000 0.931 315 L CA -0.185 54.703 54.840 0.080 0.000 0.895 315 L CB 2.365 44.489 42.059 0.108 0.000 1.430 315 L HN -0.159 nan 8.230 nan 0.000 0.419 316 E N 3.228 123.502 120.200 0.123 0.000 2.317 316 E HA 0.812 5.162 4.350 0.000 0.000 0.270 316 E C -1.806 174.934 176.600 0.233 0.000 0.885 316 E CA -0.585 55.873 56.400 0.098 0.000 0.760 316 E CB 2.845 32.573 29.700 0.048 0.000 1.227 316 E HN 0.422 nan 8.360 nan 0.000 0.434 317 F N -0.906 119.030 119.950 -0.023 0.000 2.804 317 F HA 0.436 4.963 4.527 0.000 0.000 0.320 317 F C -2.102 173.632 175.800 -0.108 0.000 1.135 317 F CA -1.058 56.908 58.000 -0.056 0.000 0.947 317 F CB 0.888 39.846 39.000 -0.069 0.000 1.260 317 F HN 0.249 nan 8.300 nan 0.000 0.447 318 R N 2.157 122.642 120.500 -0.025 0.000 2.711 318 R HA 0.961 5.301 4.340 0.000 0.000 0.284 318 R C -1.173 175.001 176.300 -0.210 0.000 0.968 318 R CA -1.119 54.846 56.100 -0.225 0.000 0.924 318 R CB 2.123 32.395 30.300 -0.047 0.000 1.162 318 R HN 1.110 nan 8.270 nan 0.000 0.465 319 A N 2.257 124.771 122.820 -0.511 0.000 2.587 319 A HA 0.675 4.995 4.320 0.000 0.000 0.293 319 A C -1.424 175.972 177.584 -0.313 0.000 1.087 319 A CA -0.707 51.036 52.037 -0.490 0.000 0.692 319 A CB 1.864 20.493 19.000 -0.618 0.000 1.291 319 A HN 0.746 nan 8.150 nan 0.000 0.407 320 I N 2.054 122.479 120.570 -0.241 0.000 2.540 320 I HA 0.433 4.603 4.170 0.000 0.000 0.280 320 I C -1.694 174.073 176.117 -0.583 0.000 1.083 320 I CA -0.576 60.518 61.300 -0.344 0.000 1.080 320 I CB 0.481 38.229 38.000 -0.421 0.000 1.205 320 I HN 0.584 nan 8.210 nan 0.000 0.459 321 L N 6.705 127.645 121.223 -0.473 0.000 2.322 321 L HA 0.557 4.897 4.340 0.000 0.000 0.279 321 L C -1.097 175.403 176.870 -0.618 0.000 1.036 321 L CA -0.634 53.952 54.840 -0.424 0.000 0.807 321 L CB 1.416 43.392 42.059 -0.139 0.000 1.226 321 L HN 0.400 nan 8.230 nan 0.000 0.433 322 F N 2.255 122.109 119.950 -0.159 0.000 2.532 322 F HA 0.559 5.086 4.527 0.000 0.000 0.321 322 F C 0.057 175.773 175.800 -0.140 0.000 1.089 322 F CA -0.642 57.231 58.000 -0.210 0.000 0.926 322 F CB 1.807 40.632 39.000 -0.291 0.000 1.168 322 F HN 0.161 nan 8.300 nan 0.000 0.459 323 I N 4.610 125.251 120.570 0.119 0.000 2.390 323 I HA 0.328 4.498 4.170 0.000 0.000 0.283 323 I C -2.452 173.758 176.117 0.156 0.000 1.016 323 I CA -2.137 59.275 61.300 0.185 0.000 1.151 323 I CB 1.622 39.784 38.000 0.269 0.000 1.293 323 I HN 0.262 nan 8.210 nan 0.000 0.458 324 P HA -0.038 nan 4.420 nan 0.000 0.270 324 P C -0.153 177.304 177.300 0.261 0.000 1.221 324 P CA -0.083 63.156 63.100 0.231 0.000 0.788 324 P CB 0.467 32.395 31.700 0.381 0.000 0.904 325 K N 0.445 120.932 120.400 0.145 0.000 2.440 325 K HA 0.315 4.635 4.320 0.000 0.000 0.206 325 K C 0.219 176.846 176.600 0.046 0.000 1.025 325 K CA -0.173 56.188 56.287 0.122 0.000 1.135 325 K CB 0.607 33.153 32.500 0.077 0.000 0.856 325 K HN 0.216 nan 8.250 nan 0.000 0.502 326 R N 0.403 120.919 120.500 0.027 0.000 2.579 326 R HA 0.343 4.683 4.340 0.000 0.000 0.260 326 R C -1.146 175.051 176.300 -0.172 0.000 1.103 326 R CA -0.571 55.453 56.100 -0.126 0.000 0.942 326 R CB 2.022 32.255 30.300 -0.111 0.000 1.251 326 R HN 0.277 nan 8.270 nan 0.000 0.450 327 A N 4.239 126.782 122.820 -0.463 0.000 2.577 327 A HA 0.118 4.438 4.320 0.000 0.000 0.233 327 A C -1.464 176.049 177.584 -0.118 0.000 1.076 327 A CA -0.420 51.323 52.037 -0.490 0.000 0.767 327 A CB -0.343 18.332 19.000 -0.541 0.000 1.017 327 A HN 0.557 nan 8.150 nan 0.000 0.511 328 P HA 0.186 nan 4.420 nan 0.000 0.231 328 P C -0.113 177.220 177.300 0.056 0.000 1.257 328 P CA 0.886 64.130 63.100 0.240 0.000 0.656 328 P CB 0.105 32.016 31.700 0.352 0.000 0.993 338 K N 0.985 121.409 120.400 0.040 0.000 1.965 338 K HA -0.036 4.284 4.320 0.000 0.000 0.214 338 K C 1.570 178.187 176.600 0.027 0.000 1.046 338 K CA 2.453 58.759 56.287 0.032 0.000 0.944 338 K CB 0.108 32.624 32.500 0.027 0.000 0.726 338 K HN 0.713 nan 8.250 nan 0.000 0.441 339 N N -2.909 115.804 118.700 0.022 0.000 1.952 339 N HA 0.019 4.759 4.740 0.000 0.000 0.231 339 N C -0.573 174.944 175.510 0.012 0.000 1.378 339 N CA 0.029 53.080 53.050 0.003 0.000 0.828 339 N CB 0.452 38.921 38.487 -0.029 0.000 1.097 339 N HN 0.042 nan 8.380 nan 0.000 0.476 340 N N 0.954 119.677 118.700 0.039 0.000 2.708 340 N HA -0.127 4.613 4.740 0.000 0.000 0.251 340 N C -0.906 174.639 175.510 0.059 0.000 1.123 340 N CA 0.736 53.823 53.050 0.062 0.000 0.739 340 N CB -0.805 37.719 38.487 0.062 0.000 1.113 340 N HN 0.404 nan 8.380 nan 0.000 0.561 341 I N 1.490 122.077 120.570 0.028 0.000 2.312 341 I HA 0.137 4.308 4.170 0.000 0.000 0.290 341 I C 0.809 176.951 176.117 0.042 0.000 1.008 341 I CA -0.283 61.017 61.300 -0.000 0.000 1.226 341 I CB 1.186 39.146 38.000 -0.067 0.000 1.371 341 I HN -0.196 nan 8.210 nan 0.000 0.468 342 K N 5.763 126.229 120.400 0.110 0.000 2.349 342 K HA 0.209 4.529 4.320 0.000 0.000 0.289 342 K C -0.391 176.288 176.600 0.132 0.000 1.064 342 K CA -0.572 55.881 56.287 0.276 0.000 0.947 342 K CB 0.874 33.679 32.500 0.510 0.000 1.007 342 K HN 0.286 nan 8.250 nan 0.000 0.478 343 L N 5.551 126.755 121.223 -0.032 0.000 2.259 343 L HA 0.251 4.591 4.340 0.000 0.000 0.288 343 L C -1.359 175.494 176.870 -0.029 0.000 1.051 343 L CA -0.084 54.702 54.840 -0.090 0.000 0.824 343 L CB -0.155 41.776 42.059 -0.213 0.000 1.206 343 L HN 0.434 nan 8.230 nan 0.000 0.429 344 Y N 3.592 123.750 120.300 -0.235 0.000 2.387 344 Y HA 0.622 5.172 4.550 0.000 0.000 0.336 344 Y C -0.071 175.776 175.900 -0.089 0.000 1.067 344 Y CA -1.222 56.801 58.100 -0.129 0.000 1.114 344 Y CB 2.043 40.442 38.460 -0.103 0.000 1.208 344 Y HN 0.182 nan 8.280 nan 0.000 0.458 345 V N 4.156 124.103 119.914 0.056 0.000 2.340 345 V HA 0.335 4.455 4.120 0.000 0.000 0.277 345 V C -0.447 175.701 176.094 0.089 0.000 1.017 345 V CA -1.068 61.257 62.300 0.042 0.000 0.820 345 V CB 0.737 32.549 31.823 -0.019 0.000 1.028 345 V HN 0.840 nan 8.190 nan 0.000 0.436 346 R N 3.296 123.881 120.500 0.142 0.000 3.246 346 R HA -0.169 4.171 4.340 0.000 0.000 0.260 346 R C 0.286 176.713 176.300 0.211 0.000 1.034 346 R CA 0.063 56.256 56.100 0.155 0.000 0.691 346 R CB -1.114 29.242 30.300 0.094 0.000 1.186 346 R HN 0.773 nan 8.270 nan 0.000 0.416 347 R N -2.758 117.961 120.500 0.366 0.000 3.422 347 R HA -0.154 4.186 4.340 0.000 0.000 0.267 347 R C -1.057 175.447 176.300 0.339 0.000 1.074 347 R CA 1.245 57.647 56.100 0.502 0.000 0.718 347 R CB -1.451 29.044 30.300 0.325 0.000 1.157 347 R HN 0.244 nan 8.270 nan 0.000 0.440 348 V N 0.947 120.963 119.914 0.170 0.000 2.501 348 V HA 0.256 4.376 4.120 0.000 0.000 0.277 348 V C 0.053 175.927 176.094 -0.367 0.000 1.004 348 V CA -0.966 61.302 62.300 -0.053 0.000 0.862 348 V CB 1.042 32.860 31.823 -0.008 0.000 1.035 348 V HN 0.297 nan 8.190 nan 0.000 0.448 349 F N 5.041 124.450 119.950 -0.902 0.000 2.635 349 F HA 0.087 4.614 4.527 0.000 0.000 0.379 349 F C 0.917 176.480 175.800 -0.395 0.000 1.094 349 F CA 0.771 58.170 58.000 -1.002 0.000 1.300 349 F CB 0.562 39.166 39.000 -0.660 0.000 1.035 349 F HN 0.359 nan 8.300 nan 0.000 0.581 350 I N 2.469 122.435 120.570 -1.007 0.000 3.345 350 I HA 0.092 4.262 4.170 0.000 0.000 0.258 350 I C 0.897 176.518 176.117 -0.826 0.000 1.134 350 I CA 1.042 61.969 61.300 -0.621 0.000 1.457 350 I CB -0.164 37.589 38.000 -0.413 0.000 1.425 350 I HN 0.686 nan 8.210 nan 0.000 0.461 351 T N 0.055 113.869 114.554 -1.233 0.000 2.648 351 T HA 0.308 4.658 4.350 0.000 0.000 0.304 351 T C -1.615 172.771 174.700 -0.523 0.000 1.312 351 T CA -0.250 61.429 62.100 -0.703 0.000 1.023 351 T CB 1.601 70.323 68.868 -0.243 0.000 1.612 351 T HN 0.307 nan 8.240 nan 0.000 0.487 352 D N -0.023 120.393 120.400 0.028 0.000 2.704 352 D HA 0.127 4.767 4.640 0.000 0.000 0.291 352 D C -0.046 176.302 176.300 0.080 0.000 1.610 352 D CA -0.263 53.826 54.000 0.148 0.000 0.807 352 D CB -0.106 40.928 40.800 0.390 0.000 1.233 352 D HN 0.746 nan 8.370 nan 0.000 0.445 353 E N 0.398 120.611 120.200 0.023 0.000 3.521 353 E HA 0.457 4.807 4.350 0.000 0.000 0.183 353 E C -0.545 176.042 176.600 -0.021 0.000 0.981 353 E CA -0.679 55.729 56.400 0.014 0.000 1.349 353 E CB 1.077 30.795 29.700 0.031 0.000 1.102 353 E HN 0.202 nan 8.360 nan 0.000 0.449 354 A N 1.193 123.983 122.820 -0.050 0.000 2.273 354 A HA 0.423 4.743 4.320 0.000 0.000 0.315 354 A C 0.210 177.753 177.584 -0.067 0.000 1.256 354 A CA -0.539 51.457 52.037 -0.069 0.000 0.851 354 A CB 1.237 20.172 19.000 -0.107 0.000 1.172 354 A HN 0.054 nan 8.150 nan 0.000 0.508 355 E N 0.774 120.941 120.200 -0.054 0.000 3.601 355 E HA 0.191 4.541 4.350 0.000 0.000 0.273 355 E C -0.017 176.542 176.600 -0.068 0.000 1.368 355 E CA 0.192 56.559 56.400 -0.056 0.000 1.286 355 E CB 0.286 29.966 29.700 -0.033 0.000 1.383 355 E HN 0.721 nan 8.360 nan 0.000 0.746 356 D N -1.181 119.181 120.400 -0.063 0.000 2.394 356 D HA -0.254 4.386 4.640 0.000 0.000 0.169 356 D C 1.300 177.542 176.300 -0.097 0.000 1.214 356 D CA 1.059 55.019 54.000 -0.067 0.000 1.131 356 D CB -1.020 39.743 40.800 -0.061 0.000 1.157 356 D HN 0.235 nan 8.370 nan 0.000 0.455 357 L N 0.885 122.039 121.223 -0.114 0.000 2.201 357 L HA 0.314 4.654 4.340 0.000 0.000 0.212 357 L C 0.890 177.665 176.870 -0.159 0.000 1.105 357 L CA 1.503 56.255 54.840 -0.146 0.000 0.775 357 L CB 0.184 42.155 42.059 -0.146 0.000 0.913 357 L HN 0.391 nan 8.230 nan 0.000 0.440 358 I N -0.515 119.961 120.570 -0.156 0.000 2.787 358 I HA 0.332 4.502 4.170 0.000 0.000 0.294 358 I C -2.589 173.399 176.117 -0.215 0.000 1.365 358 I CA -1.885 59.288 61.300 -0.211 0.000 1.029 358 I CB 2.173 40.027 38.000 -0.243 0.000 1.313 358 I HN -0.162 nan 8.210 nan 0.000 0.431 359 P HA 0.092 nan 4.420 nan 0.000 0.269 359 P C -0.082 177.050 177.300 -0.278 0.000 1.209 359 P CA 0.145 63.081 63.100 -0.274 0.000 0.776 359 P CB 1.002 32.451 31.700 -0.418 0.000 0.876 360 E N 2.591 122.762 120.200 -0.048 0.000 2.160 360 E HA -0.160 4.190 4.350 0.000 0.000 0.195 360 E C 1.558 178.230 176.600 0.121 0.000 0.991 360 E CA 1.494 57.921 56.400 0.044 0.000 0.810 360 E CB -0.602 29.172 29.700 0.122 0.000 0.742 360 E HN 0.618 nan 8.360 nan 0.000 0.466 361 W N -0.666 120.709 121.300 0.125 0.000 2.721 361 W HA 0.015 4.675 4.660 0.000 0.000 0.245 361 W C 0.467 177.143 176.519 0.261 0.000 1.276 361 W CA 0.252 57.706 57.345 0.182 0.000 1.342 361 W CB -0.472 29.093 29.460 0.176 0.000 1.135 361 W HN 0.023 nan 8.180 nan 0.000 0.654 362 L N 2.130 123.198 121.223 -0.258 0.000 2.959 362 L HA -0.003 4.337 4.340 0.000 0.000 0.259 362 L C 2.487 179.096 176.870 -0.436 0.000 1.185 362 L CA 0.518 55.093 54.840 -0.442 0.000 0.998 362 L CB -0.111 41.451 42.059 -0.829 0.000 1.337 362 L HN -0.069 nan 8.230 nan 0.000 0.555 363 S N 0.846 116.482 115.700 -0.107 0.000 2.423 363 S HA -0.269 4.201 4.470 0.000 0.000 0.238 363 S C 1.792 176.379 174.600 -0.023 0.000 1.028 363 S CA 1.491 59.664 58.200 -0.046 0.000 1.000 363 S CB -0.789 62.456 63.200 0.075 0.000 0.797 363 S HN 0.577 nan 8.310 nan 0.000 0.487 364 F N 2.000 121.924 119.950 -0.043 0.000 2.546 364 F HA 0.376 4.903 4.527 0.000 0.000 0.298 364 F C 0.602 176.367 175.800 -0.058 0.000 1.120 364 F CA -0.713 57.263 58.000 -0.040 0.000 1.456 364 F CB -1.148 37.761 39.000 -0.151 0.000 1.088 364 F HN -0.041 nan 8.300 nan 0.000 0.572 365 V N 2.780 122.264 119.914 -0.717 0.000 2.715 365 V HA 0.127 4.247 4.120 0.000 0.000 0.299 365 V C 0.257 176.260 176.094 -0.152 0.000 1.054 365 V CA -0.493 61.523 62.300 -0.474 0.000 1.077 365 V CB 0.828 32.324 31.823 -0.546 0.000 0.972 365 V HN 0.168 nan 8.190 nan 0.000 0.484 366 K N 2.601 122.994 120.400 -0.013 0.000 2.375 366 K HA 0.830 5.150 4.320 0.000 0.000 0.249 366 K C 0.078 176.729 176.600 0.086 0.000 0.942 366 K CA -0.106 56.229 56.287 0.081 0.000 0.806 366 K CB 2.342 34.971 32.500 0.214 0.000 1.227 366 K HN 1.004 nan 8.250 nan 0.000 0.430 367 G N -0.281 108.534 108.800 0.026 0.000 2.352 367 G HA2 0.154 4.114 3.960 0.000 0.000 0.283 367 G HA3 0.154 4.114 3.960 0.000 0.000 0.283 367 G C -2.035 172.787 174.900 -0.129 0.000 1.308 367 G CA -0.530 44.520 45.100 -0.082 0.000 0.892 367 G HN 0.396 nan 8.290 nan 0.000 0.504 368 V N -0.554 119.225 119.914 -0.225 0.000 2.709 368 V HA 0.769 4.889 4.120 0.000 0.000 0.308 368 V C -0.810 175.026 176.094 -0.430 0.000 1.062 368 V CA -0.667 61.428 62.300 -0.341 0.000 0.901 368 V CB 1.818 33.315 31.823 -0.543 0.000 1.003 368 V HN 1.055 nan 8.190 nan 0.000 0.425 369 V N 5.082 124.762 119.914 -0.391 0.000 2.448 369 V HA 0.511 4.631 4.120 0.000 0.000 0.295 369 V C -0.843 175.068 176.094 -0.305 0.000 1.025 369 V CA -0.479 61.633 62.300 -0.313 0.000 0.859 369 V CB 1.830 33.490 31.823 -0.272 0.000 0.988 369 V HN 0.923 nan 8.190 nan 0.000 0.431 370 D N 3.201 123.462 120.400 -0.231 0.000 2.462 370 D HA 0.197 4.837 4.640 0.000 0.000 0.249 370 D C 0.001 176.348 176.300 0.079 0.000 1.117 370 D CA 0.053 54.000 54.000 -0.089 0.000 0.900 370 D CB 1.449 42.178 40.800 -0.119 0.000 1.039 370 D HN 0.447 nan 8.370 nan 0.000 0.516 371 S N 2.647 118.364 115.700 0.028 0.000 2.465 371 S HA 0.045 4.515 4.470 0.000 0.000 0.280 371 S C 0.846 175.498 174.600 0.087 0.000 1.232 371 S CA -0.271 57.963 58.200 0.056 0.000 1.066 371 S CB 0.532 63.695 63.200 -0.061 0.000 0.929 371 S HN 0.284 nan 8.310 nan 0.000 0.494 372 E N 3.721 123.995 120.200 0.123 0.000 2.320 372 E HA 0.166 4.516 4.350 0.000 0.000 0.189 372 E C -0.335 176.304 176.600 0.065 0.000 1.100 372 E CA 0.215 56.670 56.400 0.091 0.000 1.009 372 E CB 0.054 29.807 29.700 0.089 0.000 1.145 372 E HN 0.651 nan 8.360 nan 0.000 0.454 373 D N -1.025 119.404 120.400 0.049 0.000 4.040 373 D HA 0.166 4.806 4.640 0.000 0.000 0.290 373 D C -0.297 176.005 176.300 0.004 0.000 1.566 373 D CA -0.787 53.230 54.000 0.028 0.000 0.985 373 D CB 0.306 41.126 40.800 0.033 0.000 1.379 373 D HN -0.055 nan 8.370 nan 0.000 0.655 374 L N 1.395 122.611 121.223 -0.011 0.000 2.931 374 L HA -0.097 4.243 4.340 0.000 0.000 0.514 374 L C -2.523 174.331 176.870 -0.026 0.000 1.002 374 L CA -0.314 54.508 54.840 -0.030 0.000 1.270 374 L CB -1.209 40.818 42.059 -0.054 0.000 1.204 374 L HN 0.215 nan 8.230 nan 0.000 0.600 375 P HA 0.209 nan 4.420 nan 0.000 0.271 375 P C -0.225 177.056 177.300 -0.032 0.000 1.233 375 P CA -0.296 62.791 63.100 -0.023 0.000 0.789 375 P CB 0.556 32.243 31.700 -0.021 0.000 0.951 376 L N 0.643 121.849 121.223 -0.028 0.000 2.400 376 L HA 0.351 4.691 4.340 0.000 0.000 0.264 376 L C 0.279 177.129 176.870 -0.034 0.000 1.061 376 L CA -0.864 53.955 54.840 -0.035 0.000 0.799 376 L CB -0.071 41.972 42.059 -0.028 0.000 1.240 376 L HN 0.413 nan 8.230 nan 0.000 0.461 377 N N 1.142 119.818 118.700 -0.039 0.000 2.531 377 N HA -0.126 4.614 4.740 0.000 0.000 0.279 377 N C -1.733 173.756 175.510 -0.034 0.000 1.267 377 N CA 0.490 53.520 53.050 -0.033 0.000 0.663 377 N CB -1.092 37.382 38.487 -0.023 0.000 0.886 377 N HN 0.433 nan 8.380 nan 0.000 0.544 378 L N -0.857 120.340 121.223 -0.043 0.000 2.518 378 L HA 0.803 5.143 4.340 0.000 0.000 0.257 378 L C 0.733 177.576 176.870 -0.046 0.000 0.980 378 L CA -0.546 54.269 54.840 -0.042 0.000 0.837 378 L CB 2.145 44.176 42.059 -0.048 0.000 1.410 378 L HN 0.329 nan 8.230 nan 0.000 0.410 379 S N -1.184 114.494 115.700 -0.038 0.000 2.067 379 S HA 0.132 4.602 4.470 0.000 0.000 0.249 379 S C 0.309 174.892 174.600 -0.028 0.000 0.916 379 S CA -0.478 57.700 58.200 -0.036 0.000 1.458 379 S CB 0.335 63.518 63.200 -0.028 0.000 1.037 379 S HN 0.653 nan 8.310 nan 0.000 0.483 380 R N 1.044 121.530 120.500 -0.023 0.000 2.515 380 R HA 0.424 4.764 4.340 0.000 0.000 0.209 380 R C 0.678 176.967 176.300 -0.019 0.000 1.255 380 R CA 0.006 56.096 56.100 -0.018 0.000 1.006 380 R CB 0.260 30.552 30.300 -0.013 0.000 1.839 380 R HN 0.056 nan 8.270 nan 0.000 0.514 381 E N 0.744 120.936 120.200 -0.014 0.000 2.338 381 E HA -0.157 4.193 4.350 0.000 0.000 0.197 381 E C 1.694 178.284 176.600 -0.016 0.000 1.007 381 E CA 1.120 57.511 56.400 -0.014 0.000 0.849 381 E CB -0.315 29.380 29.700 -0.009 0.000 0.774 381 E HN 0.508 nan 8.360 nan 0.000 0.506 382 M N -1.527 118.062 119.600 -0.017 0.000 2.460 382 M HA 0.035 4.515 4.480 0.000 0.000 0.263 382 M C 1.895 178.180 176.300 -0.025 0.000 1.071 382 M CA 1.444 56.733 55.300 -0.019 0.000 1.096 382 M CB -0.197 32.392 32.600 -0.018 0.000 1.408 382 M HN 0.035 nan 8.290 nan 0.000 0.463 383 L N -0.304 120.901 121.223 -0.029 0.000 2.356 383 L HA 0.167 4.507 4.340 0.000 0.000 0.193 383 L C 1.354 178.200 176.870 -0.039 0.000 1.087 383 L CA 0.384 55.200 54.840 -0.039 0.000 0.817 383 L CB 0.055 42.086 42.059 -0.047 0.000 1.035 383 L HN 0.294 nan 8.230 nan 0.000 0.482 384 Q N 1.055 120.835 119.800 -0.034 0.000 2.383 384 Q HA -0.127 4.213 4.340 0.000 0.000 0.210 384 Q C 0.325 176.311 176.000 -0.023 0.000 0.891 384 Q CA 0.301 56.086 55.803 -0.030 0.000 0.985 384 Q CB 0.068 28.792 28.738 -0.022 0.000 1.409 384 Q HN 0.379 nan 8.270 nan 0.000 0.391 385 Q N -0.077 119.708 119.800 -0.026 0.000 1.392 385 Q HA -0.032 4.308 4.340 0.000 0.000 0.141 385 Q C -0.667 175.319 176.000 -0.023 0.000 0.677 385 Q CA 0.017 55.808 55.803 -0.020 0.000 0.649 385 Q CB 0.028 28.757 28.738 -0.014 0.000 1.133 385 Q HN 0.414 nan 8.270 nan 0.000 0.340 386 N N 1.874 120.556 118.700 -0.030 0.000 2.356 386 N HA -0.081 4.659 4.740 0.000 0.000 0.252 386 N C 0.891 176.381 175.510 -0.032 0.000 1.241 386 N CA 0.695 53.726 53.050 -0.032 0.000 0.861 386 N CB 0.996 39.459 38.487 -0.040 0.000 1.075 386 N HN 0.060 nan 8.380 nan 0.000 0.461 387 K N 4.396 124.781 120.400 -0.026 0.000 1.965 387 K HA -0.108 4.212 4.320 0.000 0.000 0.218 387 K C 1.522 178.104 176.600 -0.031 0.000 1.048 387 K CA 1.570 57.844 56.287 -0.023 0.000 0.960 387 K CB -0.538 31.954 32.500 -0.015 0.000 0.732 387 K HN 0.626 nan 8.250 nan 0.000 0.444 388 I N 0.762 121.312 120.570 -0.032 0.000 2.130 388 I HA -0.377 3.793 4.170 0.000 0.000 0.241 388 I C 2.420 178.491 176.117 -0.075 0.000 1.023 388 I CA 2.125 63.400 61.300 -0.042 0.000 1.293 388 I CB -1.296 36.678 38.000 -0.044 0.000 1.001 388 I HN 0.410 nan 8.210 nan 0.000 0.407 389 M N 0.762 120.309 119.600 -0.087 0.000 2.082 389 M HA -0.251 4.229 4.480 0.000 0.000 0.258 389 M C 2.304 178.543 176.300 -0.103 0.000 1.069 389 M CA 2.009 57.240 55.300 -0.115 0.000 1.102 389 M CB -0.668 31.873 32.600 -0.098 0.000 1.336 389 M HN 0.203 nan 8.290 nan 0.000 0.404 390 K N -0.935 119.425 120.400 -0.067 0.000 2.074 390 K HA -0.173 4.147 4.320 0.000 0.000 0.209 390 K C 1.634 178.207 176.600 -0.045 0.000 1.048 390 K CA 2.021 58.278 56.287 -0.049 0.000 0.926 390 K CB -0.278 32.205 32.500 -0.029 0.000 0.713 390 K HN 0.317 nan 8.250 nan 0.000 0.444 391 V N 1.539 121.431 119.914 -0.038 0.000 2.379 391 V HA -0.207 3.913 4.120 0.000 0.000 0.245 391 V C 2.248 178.331 176.094 -0.017 0.000 1.044 391 V CA 1.552 63.846 62.300 -0.011 0.000 1.036 391 V CB -0.268 31.563 31.823 0.013 0.000 0.664 391 V HN 0.336 nan 8.190 nan 0.000 0.453 392 I N -0.217 120.287 120.570 -0.111 0.000 2.361 392 I HA -0.248 3.922 4.170 0.000 0.000 0.251 392 I C 2.670 178.673 176.117 -0.191 0.000 1.133 392 I CA 1.528 62.657 61.300 -0.286 0.000 1.413 392 I CB -0.459 37.184 38.000 -0.595 0.000 1.073 392 I HN 0.283 nan 8.210 nan 0.000 0.424 393 R N 1.780 122.197 120.500 -0.139 0.000 2.064 393 R HA -0.166 4.174 4.340 0.000 0.000 0.228 393 R C 2.331 178.593 176.300 -0.063 0.000 1.144 393 R CA 1.498 57.532 56.100 -0.110 0.000 0.932 393 R CB -0.112 30.130 30.300 -0.098 0.000 0.833 393 R HN 0.173 nan 8.270 nan 0.000 0.429 394 K N 0.345 120.724 120.400 -0.034 0.000 2.107 394 K HA -0.204 4.116 4.320 0.000 0.000 0.211 394 K C 1.982 178.575 176.600 -0.013 0.000 1.049 394 K CA 1.875 58.154 56.287 -0.014 0.000 0.927 394 K CB -0.356 32.144 32.500 0.001 0.000 0.714 394 K HN 0.402 nan 8.250 nan 0.000 0.452 395 N N 0.945 119.665 118.700 0.032 0.000 2.069 395 N HA -0.146 4.594 4.740 0.000 0.000 0.191 395 N C 2.014 177.534 175.510 0.016 0.000 1.031 395 N CA 1.222 54.318 53.050 0.076 0.000 0.852 395 N CB -0.193 38.472 38.487 0.297 0.000 1.018 395 N HN 0.188 nan 8.380 nan 0.000 0.423 396 I N 1.019 121.627 120.570 0.065 0.000 2.163 396 I HA -0.247 3.923 4.170 0.000 0.000 0.243 396 I C 2.287 178.309 176.117 -0.159 0.000 1.085 396 I CA 0.944 62.258 61.300 0.024 0.000 1.347 396 I CB -0.381 37.609 38.000 -0.015 0.000 1.044 396 I HN -0.079 nan 8.210 nan 0.000 0.408 397 V N 0.882 120.704 119.914 -0.153 0.000 2.332 397 V HA -0.314 3.806 4.120 0.000 0.000 0.248 397 V C 2.399 178.387 176.094 -0.177 0.000 1.055 397 V CA 1.935 64.129 62.300 -0.178 0.000 1.038 397 V CB -0.680 31.098 31.823 -0.074 0.000 0.651 397 V HN 0.398 nan 8.190 nan 0.000 0.450 398 K N -0.620 119.691 120.400 -0.149 0.000 2.155 398 K HA -0.094 4.226 4.320 0.000 0.000 0.203 398 K C 2.266 178.705 176.600 -0.268 0.000 1.052 398 K CA 0.700 56.892 56.287 -0.160 0.000 0.948 398 K CB -0.096 32.336 32.500 -0.113 0.000 0.728 398 K HN 0.220 nan 8.250 nan 0.000 0.448 399 K N 0.846 121.011 120.400 -0.391 0.000 2.228 399 K HA 0.023 4.343 4.320 0.000 0.000 0.202 399 K C 1.971 178.273 176.600 -0.497 0.000 1.051 399 K CA 0.672 56.618 56.287 -0.570 0.000 0.960 399 K CB 0.062 31.846 32.500 -1.194 0.000 0.743 399 K HN 0.155 nan 8.250 nan 0.000 0.458 400 L N 0.393 121.319 121.223 -0.496 0.000 2.109 400 L HA -0.050 4.290 4.340 0.000 0.000 0.207 400 L C 2.246 178.504 176.870 -1.020 0.000 1.086 400 L CA 0.695 55.124 54.840 -0.686 0.000 0.760 400 L CB -0.171 41.490 42.059 -0.663 0.000 0.910 400 L HN 0.075 nan 8.230 nan 0.000 0.437 401 I N -0.275 119.910 120.570 -0.642 0.000 2.394 401 I HA -0.286 3.884 4.170 0.000 0.000 0.251 401 I C 2.480 178.446 176.117 -0.251 0.000 1.136 401 I CA 1.148 62.219 61.300 -0.382 0.000 1.425 401 I CB -0.116 37.838 38.000 -0.076 0.000 1.079 401 I HN 0.347 nan 8.210 nan 0.000 0.425 402 E N 1.206 121.238 120.200 -0.279 0.000 2.150 402 E HA -0.214 4.136 4.350 0.000 0.000 0.193 402 E C 2.224 178.693 176.600 -0.218 0.000 0.985 402 E CA 1.173 57.454 56.400 -0.199 0.000 0.814 402 E CB 0.070 29.643 29.700 -0.210 0.000 0.752 402 E HN 0.484 nan 8.360 nan 0.000 0.466 403 A N 0.775 123.392 122.820 -0.339 0.000 1.841 403 A HA -0.140 4.180 4.320 0.000 0.000 0.214 403 A C 1.843 179.193 177.584 -0.390 0.000 1.195 403 A CA 1.242 53.013 52.037 -0.445 0.000 0.611 403 A CB -0.913 17.828 19.000 -0.432 0.000 0.835 403 A HN 0.339 nan 8.150 nan 0.000 0.443 404 F N 0.843 120.570 119.950 -0.372 0.000 2.111 404 F HA -0.271 4.256 4.527 0.000 0.000 0.300 404 F C 2.161 177.860 175.800 -0.169 0.000 1.088 404 F CA 1.217 59.027 58.000 -0.316 0.000 1.243 404 F CB -1.653 37.318 39.000 -0.047 0.000 0.996 404 F HN 0.371 nan 8.300 nan 0.000 0.483 405 N N -0.260 118.487 118.700 0.078 0.000 2.166 405 N HA -0.177 4.563 4.740 0.000 0.000 0.186 405 N C 1.680 177.170 175.510 -0.033 0.000 1.019 405 N CA 1.204 54.271 53.050 0.029 0.000 0.856 405 N CB -0.201 38.290 38.487 0.007 0.000 0.993 405 N HN 0.442 nan 8.380 nan 0.000 0.426 406 E N 0.879 121.018 120.200 -0.101 0.000 2.072 406 E HA -0.096 4.254 4.350 0.000 0.000 0.190 406 E C 1.962 178.517 176.600 -0.074 0.000 0.982 406 E CA 0.684 57.039 56.400 -0.076 0.000 0.803 406 E CB -0.038 29.628 29.700 -0.058 0.000 0.755 406 E HN 0.406 nan 8.360 nan 0.000 0.453 407 I N 1.366 121.813 120.570 -0.205 0.000 2.335 407 I HA -0.231 3.939 4.170 0.000 0.000 0.251 407 I C 2.197 178.389 176.117 0.125 0.000 1.129 407 I CA 0.809 62.058 61.300 -0.084 0.000 1.402 407 I CB -0.280 37.562 38.000 -0.264 0.000 1.069 407 I HN 0.038 nan 8.210 nan 0.000 0.424 408 A N 0.046 122.917 122.820 0.085 0.000 2.276 408 A HA -0.010 4.310 4.320 0.000 0.000 0.212 408 A C 1.809 179.304 177.584 -0.149 0.000 1.230 408 A CA 0.534 52.499 52.037 -0.120 0.000 0.844 408 A CB -0.325 18.477 19.000 -0.329 0.000 0.860 408 A HN 0.326 nan 8.150 nan 0.000 0.486 409 E N -0.189 119.993 120.200 -0.030 0.000 2.415 409 E HA -0.007 4.343 4.350 0.000 0.000 0.197 409 E C -0.538 176.072 176.600 0.017 0.000 1.007 409 E CA 0.225 56.613 56.400 -0.020 0.000 0.890 409 E CB 0.152 29.856 29.700 0.007 0.000 0.891 409 E HN 0.607 nan 8.360 nan 0.000 0.496 410 D N 0.370 120.809 120.400 0.064 0.000 2.472 410 D HA 0.162 4.802 4.640 0.000 0.000 0.234 410 D C 0.646 177.027 176.300 0.135 0.000 1.088 410 D CA -0.132 53.925 54.000 0.094 0.000 0.882 410 D CB 0.858 41.728 40.800 0.117 0.000 1.037 410 D HN -0.309 nan 8.370 nan 0.000 0.520 411 S N 2.677 118.439 115.700 0.104 0.000 2.390 411 S HA -0.336 4.134 4.470 0.000 0.000 0.234 411 S C 1.679 176.381 174.600 0.171 0.000 1.063 411 S CA 1.638 59.919 58.200 0.135 0.000 1.108 411 S CB -0.256 62.993 63.200 0.082 0.000 0.975 411 S HN 0.753 nan 8.310 nan 0.000 0.442 412 E N 0.620 120.897 120.200 0.127 0.000 2.070 412 E HA -0.256 4.094 4.350 0.000 0.000 0.197 412 E C 2.326 179.009 176.600 0.138 0.000 1.004 412 E CA 1.415 57.884 56.400 0.115 0.000 0.805 412 E CB -0.126 29.629 29.700 0.092 0.000 0.744 412 E HN 0.580 nan 8.360 nan 0.000 0.451 413 Q N -0.685 119.214 119.800 0.165 0.000 2.046 413 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 413 Q C 2.022 178.161 176.000 0.232 0.000 0.975 413 Q CA 1.337 57.250 55.803 0.184 0.000 0.836 413 Q CB -0.175 28.676 28.738 0.189 0.000 0.896 413 Q HN 0.331 nan 8.270 nan 0.000 0.428 414 F N 1.509 121.540 119.950 0.135 0.000 2.408 414 F HA -0.164 4.363 4.527 0.000 0.000 0.300 414 F C 2.161 178.078 175.800 0.195 0.000 1.090 414 F CA 0.925 59.041 58.000 0.193 0.000 1.427 414 F CB 0.239 39.315 39.000 0.125 0.000 1.070 414 F HN 0.065 nan 8.300 nan 0.000 0.549 415 E N 0.787 121.084 120.200 0.163 0.000 2.112 415 E HA -0.148 4.202 4.350 0.000 0.000 0.190 415 E C 1.942 178.536 176.600 -0.009 0.000 0.979 415 E CA 1.036 57.480 56.400 0.073 0.000 0.814 415 E CB 0.065 29.821 29.700 0.093 0.000 0.762 415 E HN 0.472 nan 8.360 nan 0.000 0.460 416 K N -0.179 120.234 120.400 0.022 0.000 1.991 416 K HA -0.097 4.223 4.320 0.000 0.000 0.207 416 K C 2.195 178.750 176.600 -0.075 0.000 1.045 416 K CA 1.153 57.431 56.287 -0.016 0.000 0.937 416 K CB -0.485 32.042 32.500 0.045 0.000 0.720 416 K HN 0.018 nan 8.250 nan 0.000 0.438 417 F N 1.504 121.366 119.950 -0.147 0.000 2.027 417 F HA -0.341 4.186 4.527 0.000 0.000 0.297 417 F C 2.323 177.921 175.800 -0.337 0.000 1.129 417 F CA 1.568 59.465 58.000 -0.170 0.000 1.195 417 F CB -0.820 38.084 39.000 -0.160 0.000 0.960 417 F HN 0.032 nan 8.300 nan 0.000 0.485 418 Y N 0.481 120.324 120.300 -0.762 0.000 2.114 418 Y HA -0.307 4.243 4.550 0.000 0.000 0.282 418 Y C 3.045 178.579 175.900 -0.610 0.000 1.165 418 Y CA 2.323 59.917 58.100 -0.842 0.000 1.148 418 Y CB -1.150 36.816 38.460 -0.823 0.000 0.972 418 Y HN 0.280 nan 8.280 nan 0.000 0.504 419 S N -0.289 115.206 115.700 -0.341 0.000 2.365 419 S HA -0.299 4.171 4.470 0.000 0.000 0.225 419 S C 2.217 176.489 174.600 -0.545 0.000 1.039 419 S CA 1.778 59.781 58.200 -0.329 0.000 1.033 419 S CB -0.857 62.219 63.200 -0.207 0.000 0.887 419 S HN 0.595 nan 8.310 nan 0.000 0.447 420 A N -0.423 121.961 122.820 -0.726 0.000 1.968 420 A HA 0.249 4.569 4.320 0.000 0.000 0.217 420 A C 1.086 177.716 177.584 -1.590 0.000 1.169 420 A CA 0.887 52.226 52.037 -1.162 0.000 0.638 420 A CB -0.394 17.765 19.000 -1.401 0.000 0.812 420 A HN 0.646 nan 8.150 nan 0.000 0.446 421 F N -0.691 118.727 119.950 -0.886 0.000 2.790 421 F HA 0.167 4.694 4.527 0.000 0.000 0.371 421 F C 1.781 177.026 175.800 -0.925 0.000 1.293 421 F CA 0.192 57.614 58.000 -0.964 0.000 1.205 421 F CB 0.320 38.544 39.000 -1.292 0.000 1.047 421 F HN 0.192 nan 8.300 nan 0.000 0.510 422 S N 0.104 115.286 115.700 -0.863 0.000 2.368 422 S HA -0.208 4.262 4.470 0.000 0.000 0.224 422 S C 2.127 176.463 174.600 -0.439 0.000 1.029 422 S CA 1.251 58.876 58.200 -0.958 0.000 0.988 422 S CB -0.178 62.269 63.200 -1.256 0.000 0.838 422 S HN 0.484 nan 8.310 nan 0.000 0.462 423 K N 1.484 121.698 120.400 -0.309 0.000 2.103 423 K HA -0.168 4.152 4.320 0.000 0.000 0.207 423 K C 1.761 178.332 176.600 -0.049 0.000 1.048 423 K CA 1.854 58.060 56.287 -0.135 0.000 0.930 423 K CB -0.404 32.035 32.500 -0.102 0.000 0.716 423 K HN 0.583 nan 8.250 nan 0.000 0.444 424 N N 0.508 119.186 118.700 -0.036 0.000 2.142 424 N HA -0.114 4.626 4.740 0.000 0.000 0.186 424 N C 1.642 177.246 175.510 0.156 0.000 1.023 424 N CA 1.212 54.359 53.050 0.162 0.000 0.852 424 N CB -0.018 38.608 38.487 0.233 0.000 0.998 424 N HN 0.099 nan 8.380 nan 0.000 0.424 425 I N 1.646 122.218 120.570 0.004 0.000 2.179 425 I HA -0.227 3.943 4.170 0.000 0.000 0.242 425 I C 1.789 177.850 176.117 -0.093 0.000 1.088 425 I CA 1.472 62.767 61.300 -0.008 0.000 1.357 425 I CB -0.963 37.008 38.000 -0.048 0.000 1.051 425 I HN 0.184 nan 8.210 nan 0.000 0.409 426 K N 0.509 120.876 120.400 -0.055 0.000 2.209 426 K HA -0.117 4.203 4.320 0.000 0.000 0.204 426 K C 2.184 178.769 176.600 -0.025 0.000 1.048 426 K CA 1.005 57.292 56.287 0.000 0.000 0.940 426 K CB -0.170 32.370 32.500 0.067 0.000 0.729 426 K HN 0.298 nan 8.250 nan 0.000 0.451 427 L N -0.051 121.151 121.223 -0.034 0.000 2.072 427 L HA -0.072 4.268 4.340 0.000 0.000 0.205 427 L C 2.598 179.238 176.870 -0.382 0.000 1.079 427 L CA 1.250 56.080 54.840 -0.017 0.000 0.752 427 L CB -0.820 41.316 42.059 0.128 0.000 0.906 427 L HN 0.300 nan 8.230 nan 0.000 0.436 428 G N -0.204 108.076 108.800 -0.867 0.000 2.476 428 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 428 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 428 G C 1.583 176.056 174.900 -0.711 0.000 1.164 428 G CA 1.024 45.142 45.100 -1.636 0.000 0.768 428 G HN 0.187 nan 8.290 nan 0.000 0.560 429 V N 0.465 120.134 119.914 -0.409 0.000 2.546 429 V HA -0.233 3.887 4.120 0.000 0.000 0.254 429 V C 2.343 178.297 176.094 -0.233 0.000 1.076 429 V CA 2.467 64.623 62.300 -0.241 0.000 1.087 429 V CB -0.531 31.201 31.823 -0.150 0.000 0.674 429 V HN 0.665 nan 8.190 nan 0.000 0.470 430 H N 0.072 118.923 119.070 -0.365 0.000 2.355 430 H HA -0.007 4.549 4.556 0.000 0.000 0.303 430 H C 2.270 177.415 175.328 -0.304 0.000 1.061 430 H CA 1.534 57.334 56.048 -0.413 0.000 1.368 430 H CB 0.258 29.573 29.762 -0.745 0.000 1.412 430 H HN 0.336 nan 8.280 nan 0.000 0.523 431 E N -0.278 119.790 120.200 -0.221 0.000 2.250 431 E HA -0.060 4.290 4.350 0.000 0.000 0.192 431 E C 0.190 176.740 176.600 -0.083 0.000 0.986 431 E CA 0.395 56.720 56.400 -0.125 0.000 0.849 431 E CB 0.287 30.018 29.700 0.053 0.000 0.797 431 E HN 0.441 nan 8.360 nan 0.000 0.482 432 D N 1.862 122.192 120.400 -0.117 0.000 2.781 432 D HA 0.031 4.671 4.640 0.000 0.000 0.254 432 D C 0.934 177.206 176.300 -0.046 0.000 1.213 432 D CA 0.023 54.021 54.000 -0.003 0.000 0.994 432 D CB 0.278 41.149 40.800 0.119 0.000 1.019 432 D HN -0.013 nan 8.370 nan 0.000 0.514 433 T N 0.068 114.578 114.554 -0.073 0.000 2.624 433 T HA -0.402 3.948 4.350 0.000 0.000 0.266 433 T C 1.720 176.391 174.700 -0.049 0.000 1.050 433 T CA 1.769 63.822 62.100 -0.078 0.000 1.163 433 T CB -0.283 68.541 68.868 -0.073 0.000 0.861 433 T HN 0.275 nan 8.240 nan 0.000 0.443 434 Q N 2.047 121.834 119.800 -0.022 0.000 2.135 434 Q HA -0.075 4.265 4.340 0.000 0.000 0.204 434 Q C 1.650 177.646 176.000 -0.006 0.000 0.981 434 Q CA 1.680 57.475 55.803 -0.013 0.000 0.856 434 Q CB -0.514 28.225 28.738 0.001 0.000 0.902 434 Q HN 0.605 nan 8.270 nan 0.000 0.425 435 N N -0.245 118.464 118.700 0.016 0.000 2.270 435 N HA 0.055 4.795 4.740 0.000 0.000 0.198 435 N C 0.901 176.417 175.510 0.009 0.000 1.117 435 N CA 0.126 53.196 53.050 0.035 0.000 0.845 435 N CB 0.036 38.588 38.487 0.107 0.000 0.980 435 N HN 0.303 nan 8.380 nan 0.000 0.486 436 R N 1.375 121.854 120.500 -0.035 0.000 2.082 436 R HA -0.130 4.210 4.340 0.000 0.000 0.234 436 R C 1.953 178.235 176.300 -0.030 0.000 1.136 436 R CA 1.864 57.926 56.100 -0.063 0.000 0.935 436 R CB -0.209 30.033 30.300 -0.097 0.000 0.842 436 R HN 0.115 nan 8.270 nan 0.000 0.430 437 A N 0.745 123.545 122.820 -0.035 0.000 1.873 437 A HA -0.222 4.098 4.320 0.000 0.000 0.218 437 A C 2.438 180.036 177.584 0.023 0.000 1.193 437 A CA 2.238 54.257 52.037 -0.030 0.000 0.629 437 A CB -1.210 17.734 19.000 -0.093 0.000 0.826 437 A HN 0.633 nan 8.150 nan 0.000 0.447 438 A N -0.311 122.522 122.820 0.022 0.000 1.873 438 A HA -0.158 4.162 4.320 0.000 0.000 0.218 438 A C 2.211 179.871 177.584 0.127 0.000 1.193 438 A CA 1.787 53.861 52.037 0.063 0.000 0.629 438 A CB -0.825 18.209 19.000 0.056 0.000 0.826 438 A HN 0.519 nan 8.150 nan 0.000 0.447 439 L N -0.905 120.391 121.223 0.121 0.000 2.079 439 L HA -0.218 4.122 4.340 0.000 0.000 0.210 439 L C 3.045 179.997 176.870 0.137 0.000 1.081 439 L CA 1.043 55.972 54.840 0.148 0.000 0.752 439 L CB -0.588 41.502 42.059 0.052 0.000 0.896 439 L HN 0.468 nan 8.230 nan 0.000 0.433 440 A N -0.231 122.657 122.820 0.113 0.000 2.019 440 A HA -0.230 4.090 4.320 0.000 0.000 0.219 440 A C 2.308 180.015 177.584 0.205 0.000 1.164 440 A CA 1.498 53.611 52.037 0.126 0.000 0.644 440 A CB -0.396 18.692 19.000 0.147 0.000 0.805 440 A HN 0.305 nan 8.150 nan 0.000 0.449 441 K N -0.555 120.018 120.400 0.288 0.000 2.555 441 K HA 0.155 4.475 4.320 0.000 0.000 0.193 441 K C 0.920 177.623 176.600 0.173 0.000 1.032 441 K CA 0.324 56.783 56.287 0.286 0.000 1.004 441 K CB -0.185 32.467 32.500 0.255 0.000 0.804 441 K HN 0.517 nan 8.250 nan 0.000 0.496 442 L N 0.823 122.175 121.223 0.214 0.000 2.585 442 L HA 0.177 4.517 4.340 0.000 0.000 0.226 442 L C 0.281 177.354 176.870 0.339 0.000 1.113 442 L CA -0.247 54.785 54.840 0.320 0.000 0.876 442 L CB 0.193 42.507 42.059 0.425 0.000 1.072 442 L HN 0.054 nan 8.230 nan 0.000 0.468 443 L N 0.921 122.245 121.223 0.169 0.000 2.439 443 L HA 0.250 4.590 4.340 0.000 0.000 0.269 443 L C 0.026 176.750 176.870 -0.243 0.000 1.179 443 L CA -0.080 54.783 54.840 0.039 0.000 0.828 443 L CB 0.306 42.392 42.059 0.046 0.000 1.106 443 L HN 0.114 nan 8.230 nan 0.000 0.467 444 R N 2.621 122.755 120.500 -0.611 0.000 2.673 444 R HA 0.637 4.977 4.340 0.000 0.000 0.281 444 R C -1.597 174.296 176.300 -0.678 0.000 0.991 444 R CA -0.941 54.807 56.100 -0.588 0.000 0.896 444 R CB 2.056 31.896 30.300 -0.767 0.000 1.201 444 R HN 0.462 nan 8.270 nan 0.000 0.457 445 Y N -0.465 119.811 120.300 -0.040 0.000 2.624 445 Y HA 0.278 4.828 4.550 0.000 0.000 0.334 445 Y C 0.038 175.948 175.900 0.017 0.000 1.155 445 Y CA -0.945 57.162 58.100 0.010 0.000 1.046 445 Y CB 1.960 40.423 38.460 0.004 0.000 1.316 445 Y HN 0.482 nan 8.280 nan 0.000 0.457 446 N N 0.546 119.405 118.700 0.265 0.000 2.467 446 N HA 0.640 5.380 4.740 0.000 0.000 0.262 446 N C -0.859 174.646 175.510 -0.009 0.000 1.234 446 N CA -0.033 53.134 53.050 0.195 0.000 0.952 446 N CB 0.984 39.670 38.487 0.331 0.000 1.158 446 N HN 0.629 nan 8.380 nan 0.000 0.463 447 S N -2.152 113.426 115.700 -0.203 0.000 2.615 447 S HA 0.212 4.682 4.470 0.000 0.000 0.269 447 S C 0.709 175.035 174.600 -0.458 0.000 1.161 447 S CA -0.561 57.240 58.200 -0.666 0.000 0.817 447 S CB 0.782 63.840 63.200 -0.238 0.000 1.131 447 S HN 0.598 nan 8.310 nan 0.000 0.467 448 T N -0.843 113.427 114.554 -0.472 0.000 2.897 448 T HA -0.018 4.332 4.350 0.000 0.000 0.271 448 T C 0.951 175.630 174.700 -0.035 0.000 1.084 448 T CA 1.229 63.278 62.100 -0.084 0.000 1.123 448 T CB -0.595 68.264 68.868 -0.015 0.000 0.865 448 T HN 0.663 nan 8.240 nan 0.000 0.496 449 K N 0.378 120.731 120.400 -0.078 0.000 2.399 449 K HA 0.353 4.673 4.320 0.000 0.000 0.204 449 K C 0.178 176.761 176.600 -0.029 0.000 1.023 449 K CA -0.127 56.130 56.287 -0.050 0.000 1.127 449 K CB 0.754 33.200 32.500 -0.090 0.000 0.856 449 K HN 0.171 nan 8.250 nan 0.000 0.514 450 S N 0.661 116.352 115.700 -0.014 0.000 2.592 450 S HA 0.137 4.607 4.470 0.000 0.000 0.151 450 S C 0.394 175.026 174.600 0.053 0.000 1.280 450 S CA -0.455 57.754 58.200 0.015 0.000 1.187 450 S CB 0.492 63.700 63.200 0.013 0.000 1.471 450 S HN -0.045 nan 8.310 nan 0.000 0.409 451 V N 2.239 122.195 119.914 0.070 0.000 2.649 451 V HA 0.010 4.130 4.120 0.000 0.000 0.248 451 V C 1.812 177.961 176.094 0.091 0.000 1.054 451 V CA 1.493 63.859 62.300 0.110 0.000 1.073 451 V CB -0.126 31.759 31.823 0.102 0.000 0.699 451 V HN 0.658 nan 8.190 nan 0.000 0.463 452 D N 0.050 120.487 120.400 0.062 0.000 2.394 452 D HA 0.037 4.677 4.640 0.000 0.000 0.237 452 D C 0.895 177.223 176.300 0.047 0.000 1.028 452 D CA 0.436 54.466 54.000 0.051 0.000 0.937 452 D CB 0.021 40.843 40.800 0.037 0.000 1.072 452 D HN 0.606 nan 8.370 nan 0.000 0.457 453 E N 1.006 121.228 120.200 0.037 0.000 2.369 453 E HA 0.360 4.710 4.350 0.000 0.000 0.255 453 E C -0.121 176.497 176.600 0.029 0.000 1.172 453 E CA -0.358 56.059 56.400 0.028 0.000 0.932 453 E CB 0.993 30.705 29.700 0.019 0.000 1.040 453 E HN 0.052 nan 8.360 nan 0.000 0.454 454 L N 1.414 122.643 121.223 0.009 0.000 2.290 454 L HA 0.250 4.590 4.340 0.000 0.000 0.284 454 L C 0.413 177.268 176.870 -0.024 0.000 1.078 454 L CA -0.510 54.325 54.840 -0.009 0.000 0.815 454 L CB 1.328 43.338 42.059 -0.080 0.000 1.162 454 L HN 0.597 nan 8.230 nan 0.000 0.435 455 T N 1.636 116.194 114.554 0.006 0.000 2.928 455 T HA 0.409 4.759 4.350 0.000 0.000 0.284 455 T C 0.184 174.878 174.700 -0.010 0.000 1.008 455 T CA -0.552 61.553 62.100 0.008 0.000 1.057 455 T CB 1.148 70.045 68.868 0.048 0.000 1.018 455 T HN 0.733 nan 8.240 nan 0.000 0.493 456 S N 3.857 119.539 115.700 -0.030 0.000 2.693 456 S HA 0.412 4.882 4.470 0.000 0.000 0.276 456 S C 1.525 176.095 174.600 -0.050 0.000 1.192 456 S CA -0.953 57.209 58.200 -0.065 0.000 0.994 456 S CB 0.641 63.791 63.200 -0.083 0.000 1.012 456 S HN 0.695 nan 8.310 nan 0.000 0.550 457 L N 0.554 121.657 121.223 -0.201 0.000 2.275 457 L HA -0.063 4.277 4.340 0.000 0.000 0.215 457 L C 2.605 179.347 176.870 -0.214 0.000 1.119 457 L CA 1.072 55.643 54.840 -0.450 0.000 0.790 457 L CB -1.043 40.258 42.059 -1.264 0.000 0.919 457 L HN 0.811 nan 8.230 nan 0.000 0.443 458 T N -0.935 113.628 114.554 0.016 0.000 2.732 458 T HA -0.150 4.200 4.350 0.000 0.000 0.261 458 T C 1.447 176.232 174.700 0.142 0.000 1.040 458 T CA 1.314 63.546 62.100 0.220 0.000 1.145 458 T CB -0.149 68.830 68.868 0.185 0.000 0.866 458 T HN 0.308 nan 8.240 nan 0.000 0.427 459 D N 0.250 120.698 120.400 0.082 0.000 2.123 459 D HA -0.111 4.529 4.640 0.000 0.000 0.196 459 D C 1.716 178.068 176.300 0.087 0.000 0.992 459 D CA 1.100 55.136 54.000 0.060 0.000 0.833 459 D CB -0.534 40.282 40.800 0.027 0.000 0.954 459 D HN 0.491 nan 8.370 nan 0.000 0.455 460 Y N 1.871 122.156 120.300 -0.025 0.000 2.053 460 Y HA -0.313 4.237 4.550 0.000 0.000 0.277 460 Y C 2.348 178.241 175.900 -0.010 0.000 1.159 460 Y CA 1.552 59.636 58.100 -0.027 0.000 1.125 460 Y CB -0.282 38.147 38.460 -0.052 0.000 0.969 460 Y HN -0.204 nan 8.280 nan 0.000 0.492 461 V N -0.118 120.028 119.914 0.386 0.000 2.392 461 V HA -0.357 3.763 4.120 0.000 0.000 0.249 461 V C 2.141 178.298 176.094 0.104 0.000 1.059 461 V CA 2.403 64.864 62.300 0.269 0.000 1.051 461 V CB -1.198 30.783 31.823 0.264 0.000 0.658 461 V HN 0.536 nan 8.190 nan 0.000 0.455 462 T N -0.443 114.159 114.554 0.080 0.000 3.025 462 T HA -0.128 4.222 4.350 0.000 0.000 0.270 462 T C 1.702 176.395 174.700 -0.011 0.000 1.126 462 T CA 1.062 63.181 62.100 0.032 0.000 1.105 462 T CB -0.240 68.645 68.868 0.029 0.000 0.884 462 T HN 0.500 nan 8.240 nan 0.000 0.522 463 R N -0.143 120.322 120.500 -0.059 0.000 2.397 463 R HA 0.326 4.666 4.340 0.000 0.000 0.241 463 R C 0.072 176.290 176.300 -0.137 0.000 0.914 463 R CA -0.121 55.914 56.100 -0.108 0.000 1.071 463 R CB 0.164 30.364 30.300 -0.167 0.000 1.116 463 R HN 0.386 nan 8.270 nan 0.000 0.524 464 M N 2.618 122.144 119.600 -0.124 0.000 2.350 464 M HA 0.153 4.633 4.480 0.000 0.000 0.338 464 M C -2.113 174.125 176.300 -0.103 0.000 1.559 464 M CA -1.546 53.667 55.300 -0.144 0.000 1.217 464 M CB 0.305 32.849 32.600 -0.093 0.000 1.808 464 M HN -0.294 nan 8.290 nan 0.000 0.458 465 P HA -0.117 nan 4.420 nan 0.000 0.269 465 P C 0.483 177.784 177.300 0.001 0.000 1.205 465 P CA 0.156 63.258 63.100 0.003 0.000 0.780 465 P CB 0.550 32.279 31.700 0.048 0.000 0.858 466 E N 1.623 121.900 120.200 0.129 0.000 2.171 466 E HA -0.268 4.082 4.350 0.000 0.000 0.197 466 E C 1.461 178.145 176.600 0.140 0.000 0.997 466 E CA 1.780 58.248 56.400 0.115 0.000 0.810 466 E CB -0.489 29.285 29.700 0.122 0.000 0.738 466 E HN 0.570 nan 8.360 nan 0.000 0.467 467 H N -0.834 118.261 119.070 0.042 0.000 2.553 467 H HA 0.177 4.733 4.556 0.000 0.000 0.265 467 H C 0.333 175.679 175.328 0.031 0.000 0.964 467 H CA 0.029 56.118 56.048 0.069 0.000 1.156 467 H CB -0.504 29.338 29.762 0.134 0.000 1.411 467 H HN 0.222 nan 8.280 nan 0.000 0.558 468 Q N 1.394 120.913 119.800 -0.469 0.000 2.286 468 Q HA 0.111 4.451 4.340 0.000 0.000 0.257 468 Q C 0.214 176.023 176.000 -0.318 0.000 0.941 468 Q CA -0.510 54.857 55.803 -0.727 0.000 0.912 468 Q CB 0.839 28.895 28.738 -1.136 0.000 1.192 468 Q HN 0.054 nan 8.270 nan 0.000 0.410 469 K N 2.167 122.439 120.400 -0.212 0.000 2.367 469 K HA 0.212 4.532 4.320 0.000 0.000 0.195 469 K C -0.251 176.253 176.600 -0.159 0.000 1.060 469 K CA 0.257 56.473 56.287 -0.118 0.000 1.022 469 K CB 0.545 33.023 32.500 -0.037 0.000 0.894 469 K HN 0.552 nan 8.250 nan 0.000 0.540 470 N N 0.416 118.945 118.700 -0.286 0.000 2.653 470 N HA 0.404 5.144 4.740 0.000 0.000 0.294 470 N C -0.416 174.794 175.510 -0.501 0.000 1.305 470 N CA -0.626 52.172 53.050 -0.421 0.000 0.827 470 N CB 1.500 39.625 38.487 -0.603 0.000 1.415 470 N HN -0.169 nan 8.380 nan 0.000 0.546 471 I N 1.400 121.707 120.570 -0.438 0.000 2.355 471 I HA 0.275 4.445 4.170 0.000 0.000 0.288 471 I C -0.877 175.036 176.117 -0.339 0.000 0.999 471 I CA -0.598 60.507 61.300 -0.324 0.000 1.163 471 I CB 0.432 38.218 38.000 -0.356 0.000 1.316 471 I HN 0.272 nan 8.210 nan 0.000 0.454 472 Y N 6.593 126.961 120.300 0.112 0.000 2.323 472 Y HA 0.484 5.034 4.550 0.000 0.000 0.331 472 Y C -0.121 175.823 175.900 0.072 0.000 1.092 472 Y CA -0.575 57.566 58.100 0.069 0.000 1.150 472 Y CB 1.061 39.585 38.460 0.106 0.000 1.200 472 Y HN 0.474 nan 8.280 nan 0.000 0.472 473 Y N 1.000 121.361 120.300 0.102 0.000 2.615 473 Y HA 0.802 5.352 4.550 0.000 0.000 0.341 473 Y C -1.880 174.011 175.900 -0.014 0.000 1.089 473 Y CA -2.096 55.984 58.100 -0.034 0.000 1.049 473 Y CB 1.538 39.872 38.460 -0.210 0.000 1.296 473 Y HN 0.561 nan 8.280 nan 0.000 0.470 474 I N 2.608 123.247 120.570 0.114 0.000 2.569 474 I HA 0.516 4.686 4.170 0.000 0.000 0.290 474 I C -1.026 175.154 176.117 0.104 0.000 1.088 474 I CA -0.633 60.690 61.300 0.039 0.000 1.047 474 I CB 2.206 40.269 38.000 0.104 0.000 1.237 474 I HN 0.983 nan 8.210 nan 0.000 0.421 475 T N 2.989 117.570 114.554 0.045 0.000 2.829 475 T HA 0.905 5.255 4.350 0.000 0.000 0.282 475 T C -0.122 174.565 174.700 -0.020 0.000 0.990 475 T CA -0.487 61.616 62.100 0.004 0.000 1.028 475 T CB 1.718 70.593 68.868 0.012 0.000 0.951 475 T HN 0.882 nan 8.240 nan 0.000 0.460 476 G N 1.286 110.071 108.800 -0.026 0.000 2.600 476 G HA2 0.427 4.387 3.960 0.000 0.000 0.293 476 G HA3 0.427 4.387 3.960 0.000 0.000 0.293 476 G C -0.084 174.798 174.900 -0.030 0.000 1.408 476 G CA -0.852 44.230 45.100 -0.030 0.000 0.782 476 G HN 0.593 nan 8.290 nan 0.000 0.482 477 E N -0.749 119.433 120.200 -0.030 0.000 2.204 477 E HA 0.128 4.478 4.350 0.000 0.000 0.194 477 E C 1.003 177.584 176.600 -0.032 0.000 0.989 477 E CA 1.266 57.649 56.400 -0.027 0.000 0.824 477 E CB 0.057 29.742 29.700 -0.024 0.000 0.756 477 E HN 0.606 nan 8.360 nan 0.000 0.477 478 S N -0.928 114.744 115.700 -0.047 0.000 2.627 478 S HA 0.091 4.561 4.470 0.000 0.000 0.268 478 S C -0.420 174.125 174.600 -0.091 0.000 1.130 478 S CA -0.955 57.215 58.200 -0.049 0.000 0.819 478 S CB 0.679 63.855 63.200 -0.041 0.000 1.100 478 S HN 0.072 nan 8.310 nan 0.000 0.465 479 L N 1.252 122.427 121.223 -0.079 0.000 2.855 479 L HA 0.306 4.646 4.340 0.000 0.000 0.257 479 L C 0.480 177.253 176.870 -0.161 0.000 1.206 479 L CA 0.832 55.589 54.840 -0.138 0.000 1.042 479 L CB -1.663 40.376 42.059 -0.034 0.000 1.321 479 L HN 0.837 nan 8.230 nan 0.000 0.417 480 K N -1.362 118.951 120.400 -0.146 0.000 2.711 480 K HA 0.214 4.534 4.320 0.000 0.000 0.197 480 K C 1.650 178.180 176.600 -0.116 0.000 1.535 480 K CA 0.668 56.885 56.287 -0.116 0.000 1.170 480 K CB 0.270 32.730 32.500 -0.067 0.000 1.596 480 K HN 0.185 nan 8.250 nan 0.000 0.584 481 A N 1.652 124.410 122.820 -0.103 0.000 2.119 481 A HA -0.029 4.291 4.320 0.000 0.000 0.217 481 A C 2.059 179.585 177.584 -0.096 0.000 1.153 481 A CA 1.328 53.319 52.037 -0.077 0.000 0.692 481 A CB -0.376 18.593 19.000 -0.052 0.000 0.799 481 A HN 0.146 nan 8.150 nan 0.000 0.458 482 V N -3.574 116.230 119.914 -0.184 0.000 3.263 482 V HA 0.040 4.160 4.120 0.000 0.000 0.248 482 V C 1.639 177.535 176.094 -0.329 0.000 1.145 482 V CA 1.085 63.247 62.300 -0.229 0.000 1.107 482 V CB -0.689 30.952 31.823 -0.303 0.000 0.797 482 V HN 0.470 nan 8.190 nan 0.000 0.467 483 E N 2.443 122.375 120.200 -0.447 0.000 2.118 483 E HA -0.204 4.146 4.350 0.000 0.000 0.195 483 E C 1.900 178.440 176.600 -0.101 0.000 0.992 483 E CA 1.706 57.895 56.400 -0.352 0.000 0.804 483 E CB -0.183 29.372 29.700 -0.242 0.000 0.741 483 E HN 0.780 nan 8.360 nan 0.000 0.458 484 K N 1.002 121.355 120.400 -0.080 0.000 2.374 484 K HA 0.099 4.419 4.320 0.000 0.000 0.196 484 K C 0.654 177.247 176.600 -0.011 0.000 1.023 484 K CA 0.013 56.281 56.287 -0.031 0.000 1.103 484 K CB 0.549 33.028 32.500 -0.035 0.000 0.848 484 K HN -0.154 nan 8.250 nan 0.000 0.528 485 S N 2.964 118.670 115.700 0.011 0.000 2.575 485 S HA 0.067 4.537 4.470 0.000 0.000 0.295 485 S C -1.726 172.898 174.600 0.039 0.000 1.267 485 S CA -1.007 57.235 58.200 0.070 0.000 1.074 485 S CB 0.810 64.120 63.200 0.183 0.000 0.829 485 S HN 0.076 nan 8.310 nan 0.000 0.497 486 P HA -0.033 nan 4.420 nan 0.000 0.223 486 P C 0.562 177.747 177.300 -0.191 0.000 1.144 486 P CA 0.997 63.993 63.100 -0.174 0.000 0.783 486 P CB 0.000 31.532 31.700 -0.280 0.000 0.771 487 F N -1.375 118.568 119.950 -0.012 0.000 2.365 487 F HA -0.097 4.430 4.527 0.000 0.000 0.300 487 F C 2.029 177.819 175.800 -0.016 0.000 1.090 487 F CA 0.825 58.815 58.000 -0.017 0.000 1.408 487 F CB -0.838 38.154 39.000 -0.013 0.000 1.060 487 F HN -0.124 nan 8.300 nan 0.000 0.534 488 L N -0.468 120.850 121.223 0.157 0.000 2.156 488 L HA -0.173 4.167 4.340 0.000 0.000 0.208 488 L C 1.854 178.744 176.870 0.033 0.000 1.095 488 L CA 0.776 55.682 54.840 0.111 0.000 0.770 488 L CB -0.621 41.526 42.059 0.147 0.000 0.914 488 L HN 0.030 nan 8.230 nan 0.000 0.439 489 D N 0.745 121.145 120.400 0.001 0.000 2.133 489 D HA -0.220 4.420 4.640 0.000 0.000 0.195 489 D C 2.223 178.489 176.300 -0.056 0.000 0.997 489 D CA 1.607 55.587 54.000 -0.032 0.000 0.840 489 D CB -0.104 40.666 40.800 -0.050 0.000 0.947 489 D HN 0.328 nan 8.370 nan 0.000 0.452 490 A N 0.541 123.325 122.820 -0.059 0.000 1.933 490 A HA -0.110 4.210 4.320 0.000 0.000 0.218 490 A C 2.086 179.579 177.584 -0.151 0.000 1.175 490 A CA 0.815 52.797 52.037 -0.091 0.000 0.628 490 A CB -0.400 18.559 19.000 -0.068 0.000 0.814 490 A HN 0.147 nan 8.150 nan 0.000 0.444 491 L N -0.525 120.615 121.223 -0.140 0.000 2.179 491 L HA -0.043 4.297 4.340 0.000 0.000 0.208 491 L C 2.121 178.897 176.870 -0.157 0.000 1.096 491 L CA 1.674 56.398 54.840 -0.195 0.000 0.779 491 L CB -1.121 40.852 42.059 -0.143 0.000 0.922 491 L HN 0.445 nan 8.230 nan 0.000 0.443 492 K N -0.163 120.184 120.400 -0.088 0.000 2.296 492 K HA 0.011 4.331 4.320 0.000 0.000 0.200 492 K C 2.105 178.644 176.600 -0.101 0.000 1.048 492 K CA 0.914 57.164 56.287 -0.062 0.000 0.966 492 K CB 0.014 32.503 32.500 -0.019 0.000 0.754 492 K HN 0.196 nan 8.250 nan 0.000 0.466 493 A N 1.667 124.408 122.820 -0.131 0.000 2.015 493 A HA -0.131 4.189 4.320 0.000 0.000 0.219 493 A C 1.617 179.085 177.584 -0.193 0.000 1.163 493 A CA 1.314 53.271 52.037 -0.133 0.000 0.646 493 A CB -0.063 18.864 19.000 -0.121 0.000 0.806 493 A HN 0.151 nan 8.150 nan 0.000 0.448 494 K N -1.541 118.653 120.400 -0.343 0.000 2.358 494 K HA 0.077 4.397 4.320 0.000 0.000 0.197 494 K C 0.267 176.592 176.600 -0.458 0.000 1.025 494 K CA 0.337 56.290 56.287 -0.555 0.000 1.104 494 K CB 0.241 32.053 32.500 -1.147 0.000 0.855 494 K HN 0.430 nan 8.250 nan 0.000 0.531 495 N N 0.814 119.383 118.700 -0.219 0.000 2.776 495 N HA -0.190 4.550 4.740 0.000 0.000 0.249 495 N C -1.266 174.352 175.510 0.180 0.000 1.111 495 N CA 0.411 53.449 53.050 -0.020 0.000 0.711 495 N CB -1.756 36.751 38.487 0.034 0.000 1.065 495 N HN 0.180 nan 8.380 nan 0.000 0.556 496 F N 0.703 120.617 119.950 -0.059 0.000 2.410 496 F HA 0.230 4.757 4.527 0.000 0.000 0.349 496 F C 1.218 177.001 175.800 -0.029 0.000 1.117 496 F CA -1.149 56.826 58.000 -0.042 0.000 1.104 496 F CB 0.994 39.965 39.000 -0.048 0.000 1.122 496 F HN 0.105 nan 8.300 nan 0.000 0.483 497 E N 2.612 122.879 120.200 0.112 0.000 2.392 497 E HA 0.235 4.585 4.350 0.000 0.000 0.264 497 E C -1.327 175.412 176.600 0.232 0.000 1.024 497 E CA -0.277 56.123 56.400 -0.000 0.000 0.903 497 E CB 1.094 30.558 29.700 -0.393 0.000 0.963 497 E HN 0.337 nan 8.360 nan 0.000 0.432 498 V N 5.989 125.969 119.914 0.109 0.000 2.531 498 V HA 0.258 4.378 4.120 0.000 0.000 0.301 498 V C -0.013 175.981 176.094 -0.168 0.000 1.034 498 V CA -0.755 61.608 62.300 0.106 0.000 0.865 498 V CB 1.402 33.271 31.823 0.076 0.000 0.995 498 V HN 0.656 nan 8.190 nan 0.000 0.424 499 L N 4.605 125.811 121.223 -0.029 0.000 2.417 499 L HA 0.447 4.787 4.340 0.000 0.000 0.268 499 L C -0.554 176.221 176.870 -0.157 0.000 1.158 499 L CA 0.136 54.873 54.840 -0.171 0.000 0.819 499 L CB 0.533 42.500 42.059 -0.154 0.000 1.112 499 L HN 0.516 nan 8.230 nan 0.000 0.458 500 F N 3.857 123.776 119.950 -0.052 0.000 2.293 500 F HA 0.345 4.872 4.527 0.000 0.000 0.370 500 F C -0.084 175.610 175.800 -0.176 0.000 1.090 500 F CA -0.810 57.151 58.000 -0.066 0.000 1.133 500 F CB 0.715 39.724 39.000 0.013 0.000 1.360 500 F HN 0.195 nan 8.300 nan 0.000 0.489 501 L N 3.769 124.929 121.223 -0.105 0.000 2.268 501 L HA 0.210 4.550 4.340 0.000 0.000 0.289 501 L C 1.136 177.970 176.870 -0.060 0.000 1.064 501 L CA -0.212 54.470 54.840 -0.263 0.000 0.824 501 L CB 1.099 42.832 42.059 -0.545 0.000 1.202 501 L HN 0.629 nan 8.230 nan 0.000 0.433 502 T N -2.945 111.623 114.554 0.023 0.000 3.040 502 T HA 0.087 4.437 4.350 0.000 0.000 0.250 502 T C 0.229 174.935 174.700 0.010 0.000 1.058 502 T CA -0.284 61.827 62.100 0.018 0.000 0.988 502 T CB 0.195 69.086 68.868 0.038 0.000 0.993 502 T HN 0.417 nan 8.240 nan 0.000 0.519 503 D N 0.850 121.261 120.400 0.018 0.000 2.340 503 D HA 0.454 5.094 4.640 0.000 0.000 0.240 503 D C -2.013 174.286 176.300 -0.002 0.000 1.001 503 D CA -2.588 51.416 54.000 0.007 0.000 0.888 503 D CB 2.309 43.120 40.800 0.018 0.000 1.310 503 D HN -0.259 nan 8.370 nan 0.000 0.474 504 P HA -0.061 nan 4.420 nan 0.000 0.219 504 P C 1.034 178.332 177.300 -0.003 0.000 1.146 504 P CA 0.753 63.841 63.100 -0.020 0.000 0.808 504 P CB 0.184 31.857 31.700 -0.045 0.000 0.779 505 I N -0.401 120.172 120.570 0.006 0.000 2.493 505 I HA -0.189 3.981 4.170 0.000 0.000 0.254 505 I C 1.734 177.948 176.117 0.161 0.000 1.160 505 I CA 1.465 62.805 61.300 0.066 0.000 1.445 505 I CB -1.030 37.001 38.000 0.051 0.000 1.086 505 I HN -0.041 nan 8.210 nan 0.000 0.433 506 D N 0.366 120.824 120.400 0.097 0.000 2.117 506 D HA -0.220 4.420 4.640 0.000 0.000 0.198 506 D C 2.040 178.374 176.300 0.056 0.000 0.982 506 D CA 1.127 55.169 54.000 0.069 0.000 0.828 506 D CB -0.164 40.580 40.800 -0.093 0.000 0.967 506 D HN 0.489 nan 8.370 nan 0.000 0.464 507 E N -0.296 119.929 120.200 0.040 0.000 2.085 507 E HA -0.233 4.117 4.350 0.000 0.000 0.194 507 E C 2.066 178.776 176.600 0.183 0.000 0.994 507 E CA 0.742 57.190 56.400 0.080 0.000 0.801 507 E CB -0.103 29.637 29.700 0.066 0.000 0.743 507 E HN 0.211 nan 8.360 nan 0.000 0.453 508 Y N 0.876 121.187 120.300 0.018 0.000 2.049 508 Y HA -0.278 4.272 4.550 0.000 0.000 0.277 508 Y C 2.153 178.103 175.900 0.085 0.000 1.143 508 Y CA 1.965 60.044 58.100 -0.035 0.000 1.115 508 Y CB -1.010 37.362 38.460 -0.146 0.000 0.975 508 Y HN 0.124 nan 8.280 nan 0.000 0.487 509 A N -0.183 122.707 122.820 0.117 0.000 1.873 509 A HA -0.244 4.076 4.320 0.000 0.000 0.218 509 A C 2.130 179.759 177.584 0.076 0.000 1.193 509 A CA 2.073 54.146 52.037 0.060 0.000 0.629 509 A CB -1.612 17.494 19.000 0.178 0.000 0.826 509 A HN 0.517 nan 8.150 nan 0.000 0.447 510 F N 1.232 121.132 119.950 -0.083 0.000 2.365 510 F HA -0.122 4.405 4.527 0.000 0.000 0.300 510 F C 2.806 178.567 175.800 -0.065 0.000 1.090 510 F CA 1.562 59.478 58.000 -0.141 0.000 1.408 510 F CB -0.885 37.921 39.000 -0.323 0.000 1.060 510 F HN 0.420 nan 8.300 nan 0.000 0.534 511 T N -2.970 111.670 114.554 0.144 0.000 2.881 511 T HA -0.191 4.159 4.350 0.000 0.000 0.270 511 T C 1.670 176.385 174.700 0.026 0.000 1.068 511 T CA 1.116 63.280 62.100 0.107 0.000 1.131 511 T CB -0.148 68.798 68.868 0.131 0.000 0.871 511 T HN 0.199 nan 8.240 nan 0.000 0.479 512 Q N -0.101 119.681 119.800 -0.031 0.000 2.396 512 Q HA 0.404 4.744 4.340 0.000 0.000 0.209 512 Q C 2.083 177.986 176.000 -0.163 0.000 0.906 512 Q CA -0.059 55.666 55.803 -0.130 0.000 0.927 512 Q CB -0.031 28.555 28.738 -0.253 0.000 1.069 512 Q HN 0.500 nan 8.270 nan 0.000 0.523 513 L N 0.714 121.804 121.223 -0.221 0.000 1.882 513 L HA -0.248 4.092 4.340 0.000 0.000 0.222 513 L C 1.107 177.867 176.870 -0.184 0.000 1.095 513 L CA 1.695 56.357 54.840 -0.296 0.000 0.794 513 L CB 0.024 41.707 42.059 -0.627 0.000 0.886 513 L HN 0.199 nan 8.230 nan 0.000 0.429 514 K N -1.414 118.891 120.400 -0.157 0.000 2.945 514 K HA -0.199 4.121 4.320 0.000 0.000 0.418 514 K C -0.006 176.560 176.600 -0.057 0.000 0.442 514 K CA 1.360 57.606 56.287 -0.068 0.000 1.845 514 K CB -0.771 31.695 32.500 -0.057 0.000 0.790 514 K HN 0.697 nan 8.250 nan 0.000 0.413 515 E N -0.239 119.920 120.200 -0.068 0.000 2.390 515 E HA 0.611 4.961 4.350 0.000 0.000 0.280 515 E C -1.566 175.054 176.600 0.034 0.000 0.992 515 E CA -0.993 55.391 56.400 -0.027 0.000 0.790 515 E CB 1.742 31.418 29.700 -0.040 0.000 1.248 515 E HN 0.066 nan 8.360 nan 0.000 0.447 516 F N 1.752 121.628 119.950 -0.123 0.000 2.573 516 F HA 0.330 4.857 4.527 0.000 0.000 0.316 516 F C -0.481 175.272 175.800 -0.078 0.000 1.148 516 F CA -0.441 57.493 58.000 -0.110 0.000 0.940 516 F CB 1.746 40.670 39.000 -0.127 0.000 1.214 516 F HN 0.839 nan 8.300 nan 0.000 0.448 517 E N 4.010 123.848 120.200 -0.604 0.000 2.294 517 E HA -0.255 4.095 4.350 0.000 0.000 0.228 517 E C 1.057 177.567 176.600 -0.151 0.000 1.253 517 E CA 0.985 57.149 56.400 -0.393 0.000 0.716 517 E CB -1.331 28.142 29.700 -0.378 0.000 1.184 517 E HN 1.290 nan 8.360 nan 0.000 0.374 518 G N -0.363 108.366 108.800 -0.119 0.000 2.159 518 G HA2 -0.317 3.643 3.960 0.000 0.000 0.256 518 G HA3 -0.317 3.643 3.960 0.000 0.000 0.256 518 G C -0.015 174.862 174.900 -0.039 0.000 0.977 518 G CA 0.581 45.640 45.100 -0.068 0.000 0.652 518 G HN 0.112 nan 8.290 nan 0.000 0.531 519 K N 1.273 121.663 120.400 -0.016 0.000 2.274 519 K HA 0.541 4.861 4.320 0.000 0.000 0.262 519 K C 0.153 176.736 176.600 -0.029 0.000 0.961 519 K CA -0.445 55.831 56.287 -0.019 0.000 0.833 519 K CB 1.449 33.954 32.500 0.008 0.000 1.102 519 K HN 0.095 nan 8.250 nan 0.000 0.436 520 T N 3.388 117.909 114.554 -0.053 0.000 2.870 520 T HA 0.168 4.518 4.350 0.000 0.000 0.300 520 T C 0.511 175.171 174.700 -0.066 0.000 0.989 520 T CA -0.306 61.765 62.100 -0.049 0.000 1.139 520 T CB 0.312 69.153 68.868 -0.045 0.000 0.920 520 T HN 0.143 nan 8.240 nan 0.000 0.537 521 L N 4.455 125.671 121.223 -0.011 0.000 2.281 521 L HA 0.395 4.735 4.340 0.000 0.000 0.285 521 L C -0.080 176.862 176.870 0.120 0.000 1.074 521 L CA -0.369 54.514 54.840 0.071 0.000 0.817 521 L CB 0.931 43.066 42.059 0.127 0.000 1.168 521 L HN 0.380 nan 8.230 nan 0.000 0.434 522 V N 2.439 122.368 119.914 0.025 0.000 2.628 522 V HA 0.285 4.405 4.120 0.000 0.000 0.306 522 V C -0.195 175.712 176.094 -0.312 0.000 1.045 522 V CA -0.822 61.447 62.300 -0.052 0.000 0.905 522 V CB 2.482 34.266 31.823 -0.066 0.000 0.997 522 V HN 0.610 nan 8.190 nan 0.000 0.436 523 D N 3.372 123.552 120.400 -0.367 0.000 2.317 523 D HA 0.261 4.901 4.640 0.000 0.000 0.234 523 D C 1.049 177.158 176.300 -0.319 0.000 1.112 523 D CA -0.512 53.072 54.000 -0.694 0.000 0.840 523 D CB 1.427 42.004 40.800 -0.372 0.000 1.078 523 D HN 0.575 nan 8.370 nan 0.000 0.486 524 I N 1.208 121.608 120.570 -0.285 0.000 3.334 524 I HA -0.010 4.160 4.170 0.000 0.000 0.282 524 I C 0.783 176.786 176.117 -0.189 0.000 1.313 524 I CA 0.454 61.687 61.300 -0.112 0.000 1.396 524 I CB -0.473 37.510 38.000 -0.029 0.000 1.054 524 I HN 0.244 nan 8.210 nan 0.000 0.495 525 T N -1.445 112.880 114.554 -0.383 0.000 3.221 525 T HA 0.450 4.800 4.350 0.000 0.000 0.246 525 T C 0.090 174.619 174.700 -0.285 0.000 0.952 525 T CA -0.677 61.040 62.100 -0.637 0.000 0.994 525 T CB 0.012 68.269 68.868 -1.018 0.000 1.127 525 T HN 0.142 nan 8.240 nan 0.000 0.549 526 K N 0.000 120.327 120.400 -0.121 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 526 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543