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 3kxz_1_A DATA FIRST_RESID 238 DATA SEQUENCE WEVPRETLKL VERLGAGQFG EVWMGYYNGH TKVAVKSLKQ GSMSPDAFLA DATA SEQUENCE EANLMKQLQH QRLVRLYAVV TQEPIYIITE YMENGSLVDF LKTPSGIKLT DATA SEQUENCE INKLLDMAAQ IAEGMAFIEE RNYIHRDLRA ANILVSDTLS CKIADFGLAR DATA SEQUENCE LIEDNEXTAR EGAKFPIKWT APEAINYGTF TIKSDVWSFG ILLTEIVTHG DATA SEQUENCE RIPYPGMTNP EVIQNLERGY RMVRPDNCPE ELYQLMRLCW KERPEDRPTF DATA SEQUENCE DYLRSVLEDF FTAT 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 W HA 0.000 nan 4.660 nan 0.000 0.303 238 W C 0.000 176.542 176.519 0.038 0.000 1.175 238 W CA 0.000 57.356 57.345 0.019 0.000 1.226 238 W CB 0.000 29.470 29.460 0.017 0.000 1.126 239 E N 2.826 123.179 120.200 0.255 0.000 2.338 239 E HA 0.416 4.970 4.350 0.340 0.000 0.272 239 E C -0.272 176.419 176.600 0.150 0.000 1.029 239 E CA -0.024 56.485 56.400 0.182 0.000 0.872 239 E CB 1.070 30.851 29.700 0.135 0.000 1.015 239 E HN 0.046 nan 8.360 nan 0.000 0.417 240 V N 1.511 121.525 119.914 0.167 0.000 3.078 240 V HA 0.725 5.049 4.120 0.340 0.000 0.311 240 V C -2.617 173.567 176.094 0.151 0.000 1.138 240 V CA -2.681 59.724 62.300 0.175 0.000 1.007 240 V CB 1.617 33.608 31.823 0.281 0.000 1.045 240 V HN 0.638 nan 8.190 nan 0.000 0.432 241 P HA 0.240 nan 4.420 nan 0.000 0.266 241 P C 0.391 177.756 177.300 0.107 0.000 1.195 241 P CA 0.017 63.167 63.100 0.083 0.000 0.768 241 P CB 0.453 32.183 31.700 0.050 0.000 0.838 242 R N 2.327 122.877 120.500 0.084 0.000 2.237 242 R HA -0.132 4.412 4.340 0.340 0.000 0.219 242 R C 0.959 177.312 176.300 0.088 0.000 1.080 242 R CA 1.449 57.617 56.100 0.113 0.000 0.995 242 R CB -0.165 30.171 30.300 0.060 0.000 0.875 242 R HN 0.323 nan 8.270 nan 0.000 0.462 243 E N -0.305 119.922 120.200 0.045 0.000 2.418 243 E HA -0.072 4.482 4.350 0.340 0.000 0.197 243 E C 1.406 178.000 176.600 -0.010 0.000 1.026 243 E CA 1.425 57.833 56.400 0.013 0.000 0.862 243 E CB 0.258 29.956 29.700 -0.003 0.000 0.799 243 E HN 0.523 nan 8.360 nan 0.000 0.518 244 T N -2.074 112.478 114.554 -0.003 0.000 3.148 244 T HA 0.137 4.691 4.350 0.340 0.000 0.253 244 T C 0.568 175.230 174.700 -0.064 0.000 1.134 244 T CA 0.073 62.109 62.100 -0.106 0.000 1.051 244 T CB -0.083 68.674 68.868 -0.186 0.000 0.959 244 T HN -0.075 nan 8.240 nan 0.000 0.525 245 L N 0.699 121.953 121.223 0.051 0.000 2.342 245 L HA 0.625 5.169 4.340 0.340 0.000 0.271 245 L C -0.295 176.596 176.870 0.035 0.000 1.008 245 L CA -1.140 53.752 54.840 0.087 0.000 0.818 245 L CB 2.173 44.308 42.059 0.126 0.000 1.296 245 L HN -0.036 nan 8.230 nan 0.000 0.427 246 K N 3.458 123.885 120.400 0.044 0.000 2.579 246 K HA 0.502 5.026 4.320 0.340 0.000 0.250 246 K C -1.328 175.280 176.600 0.013 0.000 0.952 246 K CA -0.540 55.759 56.287 0.020 0.000 0.857 246 K CB 1.178 33.704 32.500 0.042 0.000 1.123 246 K HN 0.549 nan 8.250 nan 0.000 0.433 247 L N 4.752 125.918 121.223 -0.094 0.000 2.367 247 L HA 0.166 4.710 4.340 0.340 0.000 0.275 247 L C 0.752 177.665 176.870 0.071 0.000 1.129 247 L CA -0.455 54.310 54.840 -0.125 0.000 0.839 247 L CB 1.152 42.834 42.059 -0.628 0.000 1.133 247 L HN 0.545 nan 8.230 nan 0.000 0.453 248 V N 1.254 121.312 119.914 0.240 0.000 3.001 248 V HA 0.142 4.466 4.120 0.340 0.000 0.228 248 V C 0.420 176.704 176.094 0.316 0.000 1.204 248 V CA 0.290 62.734 62.300 0.239 0.000 1.247 248 V CB 0.456 32.381 31.823 0.171 0.000 1.093 248 V HN 0.791 nan 8.190 nan 0.000 0.504 249 E N 0.513 120.865 120.200 0.253 0.000 2.238 249 E HA 0.490 5.044 4.350 0.340 0.000 0.267 249 E C -0.753 175.704 176.600 -0.239 0.000 0.887 249 E CA -0.767 55.661 56.400 0.046 0.000 0.769 249 E CB 2.242 31.939 29.700 -0.005 0.000 1.187 249 E HN 0.219 nan 8.360 nan 0.000 0.416 250 R N 3.946 124.025 120.500 -0.701 0.000 2.312 250 R HA 0.308 4.852 4.340 0.340 0.000 0.311 250 R C 0.353 176.336 176.300 -0.528 0.000 1.004 250 R CA -0.045 55.351 56.100 -1.173 0.000 0.902 250 R CB 0.613 30.030 30.300 -1.472 0.000 1.073 250 R HN 0.618 nan 8.270 nan 0.000 0.457 251 L N 2.129 123.108 121.223 -0.407 0.000 2.467 251 L HA 0.475 5.019 4.340 0.340 0.000 0.213 251 L C 1.006 177.788 176.870 -0.147 0.000 1.053 251 L CA 0.196 54.925 54.840 -0.184 0.000 0.847 251 L CB 0.644 42.658 42.059 -0.074 0.000 1.075 251 L HN 0.764 nan 8.230 nan 0.000 0.479 252 G N -1.675 107.028 108.800 -0.163 0.000 2.660 252 G HA2 0.574 4.738 3.960 0.340 0.000 0.290 252 G HA3 0.574 4.738 3.960 0.340 0.000 0.290 252 G C -0.482 174.366 174.900 -0.085 0.000 1.432 252 G CA 0.285 45.328 45.100 -0.096 0.000 0.807 252 G HN -0.088 nan 8.290 nan 0.000 0.485 253 A N -1.042 121.752 122.820 -0.043 0.000 1.933 253 A HA 0.722 5.246 4.320 0.340 0.000 0.198 253 A C 1.559 179.148 177.584 0.009 0.000 1.617 253 A CA 1.431 53.458 52.037 -0.016 0.000 1.039 253 A CB -0.486 18.496 19.000 -0.030 0.000 1.066 253 A HN 2.710 nan 8.150 nan 0.000 0.484 254 G N -0.208 108.589 108.800 -0.006 0.000 3.070 254 G HA2 -0.324 3.840 3.960 0.340 0.000 0.474 254 G HA3 -0.324 3.840 3.960 0.340 0.000 0.474 254 G C 0.465 175.319 174.900 -0.077 0.000 1.537 254 G CA 0.458 45.549 45.100 -0.015 0.000 1.041 254 G HN 0.694 nan 8.290 nan 0.000 0.562 255 Q N -0.874 118.797 119.800 -0.215 0.000 2.291 255 Q HA 0.029 4.573 4.340 0.340 0.000 0.205 255 Q C 1.654 177.357 176.000 -0.496 0.000 0.970 255 Q CA 1.756 57.286 55.803 -0.455 0.000 0.876 255 Q CB -0.069 28.205 28.738 -0.773 0.000 0.935 255 Q HN 0.612 nan 8.270 nan 0.000 0.455 256 F N -1.084 118.890 119.950 0.042 0.000 2.678 256 F HA 0.429 5.143 4.527 0.312 0.000 0.305 256 F C 0.827 176.664 175.800 0.062 0.000 1.090 256 F CA 0.450 58.486 58.000 0.060 0.000 1.272 256 F CB 1.417 40.479 39.000 0.104 0.000 1.060 256 F HN 0.081 nan 8.300 nan 0.000 0.576 257 G N 0.041 108.949 108.800 0.181 0.000 2.361 257 G HA2 0.165 4.329 3.960 0.340 0.000 0.305 257 G HA3 0.165 4.329 3.960 0.340 0.000 0.305 257 G C -1.461 173.535 174.900 0.159 0.000 1.367 257 G CA -1.178 44.012 45.100 0.150 0.000 0.951 257 G HN 0.018 nan 8.290 nan 0.000 0.615 258 E N -1.377 118.936 120.200 0.188 0.000 2.250 258 E HA 0.642 5.196 4.350 0.340 0.000 0.265 258 E C -0.521 176.203 176.600 0.206 0.000 1.033 258 E CA -0.920 55.578 56.400 0.163 0.000 0.888 258 E CB 2.511 32.342 29.700 0.217 0.000 1.151 258 E HN 0.359 nan 8.360 nan 0.000 0.412 259 V N 1.575 121.533 119.914 0.072 0.000 2.495 259 V HA 0.359 4.683 4.120 0.340 0.000 0.298 259 V C -1.217 174.864 176.094 -0.022 0.000 1.031 259 V CA -0.796 61.563 62.300 0.099 0.000 0.871 259 V CB 0.748 32.603 31.823 0.053 0.000 0.988 259 V HN 0.599 nan 8.190 nan 0.000 0.432 260 W N 3.947 125.230 121.300 -0.027 0.000 2.736 260 W HA 0.645 5.466 4.660 0.267 0.000 0.335 260 W C -0.044 176.427 176.519 -0.079 0.000 1.059 260 W CA -0.744 56.568 57.345 -0.056 0.000 1.226 260 W CB 1.852 31.249 29.460 -0.104 0.000 1.416 260 W HN 0.292 nan 8.180 nan 0.000 0.505 261 M N 3.350 123.009 119.600 0.100 0.000 2.146 261 M HA 0.570 5.254 4.480 0.340 0.000 0.357 261 M C -0.090 176.139 176.300 -0.119 0.000 1.261 261 M CA 0.482 55.687 55.300 -0.158 0.000 1.106 261 M CB 0.025 32.471 32.600 -0.257 0.000 1.612 261 M HN 0.679 nan 8.290 nan 0.000 0.470 262 G N 3.999 112.635 108.800 -0.274 0.000 2.870 262 G HA2 0.625 4.789 3.960 0.340 0.000 0.299 262 G HA3 0.625 4.789 3.960 0.340 0.000 0.299 262 G C -2.323 172.343 174.900 -0.390 0.000 1.324 262 G CA -0.380 44.605 45.100 -0.191 0.000 0.808 262 G HN 0.582 nan 8.290 nan 0.000 0.535 263 Y N -0.763 119.536 120.300 -0.002 0.000 2.391 263 Y HA 0.552 5.311 4.550 0.348 0.000 0.341 263 Y C -0.980 174.976 175.900 0.094 0.000 0.965 263 Y CA -0.658 57.461 58.100 0.032 0.000 1.067 263 Y CB 2.447 40.896 38.460 -0.018 0.000 1.199 263 Y HN 0.624 nan 8.280 nan 0.000 0.450 264 Y N 3.499 123.906 120.300 0.178 0.000 2.360 264 Y HA 0.338 5.091 4.550 0.340 0.000 0.337 264 Y C 0.473 176.442 175.900 0.115 0.000 1.039 264 Y CA -1.098 57.083 58.100 0.136 0.000 1.109 264 Y CB 0.902 39.456 38.460 0.158 0.000 1.201 264 Y HN 0.767 nan 8.280 nan 0.000 0.458 265 N N 3.948 122.223 118.700 -0.707 0.000 2.686 265 N HA -0.256 4.687 4.740 0.340 0.000 0.249 265 N C 0.870 176.251 175.510 -0.216 0.000 1.082 265 N CA 1.710 54.459 53.050 -0.501 0.000 0.725 265 N CB -1.080 37.069 38.487 -0.563 0.000 1.009 265 N HN 1.290 nan 8.380 nan 0.000 0.545 266 G N -0.960 107.723 108.800 -0.194 0.000 3.206 266 G HA2 -0.397 3.767 3.960 0.340 0.000 0.217 266 G HA3 -0.397 3.767 3.960 0.340 0.000 0.217 266 G C 0.658 175.328 174.900 -0.384 0.000 1.350 266 G CA 0.550 45.426 45.100 -0.373 0.000 0.836 266 G HN 0.621 nan 8.290 nan 0.000 0.548 267 H N 0.919 120.026 119.070 0.062 0.000 2.622 267 H HA 0.427 5.187 4.556 0.340 0.000 0.269 267 H C 0.462 175.942 175.328 0.254 0.000 0.977 267 H CA 0.914 57.023 56.048 0.101 0.000 1.179 267 H CB 0.705 30.500 29.762 0.056 0.000 1.458 267 H HN 0.349 nan 8.280 nan 0.000 0.531 268 T N 1.343 116.138 114.554 0.401 0.000 2.743 268 T HA 0.176 4.730 4.350 0.340 0.000 0.292 268 T C 0.008 174.894 174.700 0.310 0.000 0.972 268 T CA -0.769 61.553 62.100 0.370 0.000 0.967 268 T CB 1.623 70.721 68.868 0.383 0.000 0.926 268 T HN 0.159 nan 8.240 nan 0.000 0.459 269 K N 3.179 123.668 120.400 0.149 0.000 2.322 269 K HA 0.491 5.014 4.320 0.340 0.000 0.283 269 K C -0.158 176.401 176.600 -0.067 0.000 1.042 269 K CA -0.426 55.732 56.287 -0.214 0.000 0.958 269 K CB 0.331 32.706 32.500 -0.207 0.000 0.984 269 K HN 0.527 nan 8.250 nan 0.000 0.473 270 V N -0.296 119.492 119.914 -0.209 0.000 3.181 270 V HA 0.858 5.182 4.120 0.340 0.000 0.308 270 V C -1.220 174.799 176.094 -0.126 0.000 1.214 270 V CA -1.185 61.070 62.300 -0.074 0.000 1.053 270 V CB 1.622 33.469 31.823 0.041 0.000 1.069 270 V HN 0.777 nan 8.190 nan 0.000 0.441 271 A N 1.028 123.849 122.820 0.003 0.000 2.324 271 A HA 0.899 5.423 4.320 0.340 0.000 0.330 271 A C -0.688 176.909 177.584 0.022 0.000 1.165 271 A CA -0.699 51.381 52.037 0.071 0.000 0.813 271 A CB 1.564 20.658 19.000 0.156 0.000 1.197 271 A HN 1.560 nan 8.150 nan 0.000 0.484 272 V N 2.646 122.588 119.914 0.048 0.000 2.443 272 V HA 0.373 4.697 4.120 0.340 0.000 0.293 272 V C 0.000 176.142 176.094 0.080 0.000 1.021 272 V CA -0.676 61.620 62.300 -0.007 0.000 0.848 272 V CB 1.398 33.102 31.823 -0.199 0.000 0.998 272 V HN 0.920 nan 8.190 nan 0.000 0.424 273 K N 3.489 123.976 120.400 0.145 0.000 2.211 273 K HA 0.612 5.136 4.320 0.340 0.000 0.275 273 K C 0.093 176.941 176.600 0.413 0.000 1.024 273 K CA -0.153 56.306 56.287 0.288 0.000 0.887 273 K CB 1.229 33.915 32.500 0.309 0.000 1.084 273 K HN 0.838 nan 8.250 nan 0.000 0.463 274 S N 4.192 120.091 115.700 0.331 0.000 2.537 274 S HA 0.470 5.144 4.470 0.340 0.000 0.301 274 S C -0.793 173.795 174.600 -0.020 0.000 1.092 274 S CA -1.049 57.320 58.200 0.281 0.000 1.048 274 S CB 1.319 64.714 63.200 0.325 0.000 1.053 274 S HN 0.556 nan 8.310 nan 0.000 0.501 275 L N 1.929 122.918 121.223 -0.390 0.000 2.309 275 L HA 0.664 5.208 4.340 0.340 0.000 0.282 275 L C -0.192 176.563 176.870 -0.192 0.000 1.036 275 L CA -0.502 53.998 54.840 -0.566 0.000 0.806 275 L CB 1.199 42.578 42.059 -1.134 0.000 1.220 275 L HN 0.852 nan 8.230 nan 0.000 0.429 276 K N 3.684 124.041 120.400 -0.072 0.000 2.315 276 K HA 0.091 4.615 4.320 0.340 0.000 0.291 276 K C -0.070 176.515 176.600 -0.025 0.000 1.074 276 K CA 0.280 56.558 56.287 -0.015 0.000 0.936 276 K CB 0.207 32.718 32.500 0.018 0.000 1.049 276 K HN 0.691 nan 8.250 nan 0.000 0.471 277 Q N 3.681 123.460 119.800 -0.035 0.000 2.385 277 Q HA -0.030 4.514 4.340 0.340 0.000 0.273 277 Q C 0.309 176.305 176.000 -0.006 0.000 1.281 277 Q CA 1.214 56.998 55.803 -0.031 0.000 0.952 277 Q CB -0.607 28.113 28.738 -0.031 0.000 1.419 277 Q HN 0.992 nan 8.270 nan 0.000 0.472 278 G N 1.601 110.406 108.800 0.009 0.000 2.421 278 G HA2 -0.269 3.895 3.960 0.340 0.000 0.188 278 G HA3 -0.269 3.895 3.960 0.340 0.000 0.188 278 G C 0.759 175.697 174.900 0.062 0.000 1.001 278 G CA 0.180 45.296 45.100 0.027 0.000 0.693 278 G HN 0.717 nan 8.290 nan 0.000 0.479 279 S N 0.060 115.817 115.700 0.095 0.000 2.419 279 S HA 0.342 5.015 4.470 0.340 0.000 0.233 279 S C 1.026 175.802 174.600 0.293 0.000 1.016 279 S CA 1.694 60.020 58.200 0.209 0.000 0.974 279 S CB -0.282 63.096 63.200 0.296 0.000 0.786 279 S HN 1.855 nan 8.310 nan 0.000 0.492 280 M N -0.490 119.209 119.600 0.166 0.000 2.822 280 M HA 0.405 5.089 4.480 0.340 0.000 0.275 280 M C -0.831 175.507 176.300 0.064 0.000 1.084 280 M CA -0.674 54.686 55.300 0.100 0.000 0.814 280 M CB 1.108 33.736 32.600 0.047 0.000 1.693 280 M HN 0.062 nan 8.290 nan 0.000 0.531 281 S N 0.572 116.299 115.700 0.046 0.000 2.566 281 S HA 0.314 4.987 4.470 0.340 0.000 0.280 281 S C -2.129 172.508 174.600 0.062 0.000 1.343 281 S CA -0.204 58.019 58.200 0.039 0.000 1.036 281 S CB 0.170 63.387 63.200 0.029 0.000 0.866 281 S HN 0.668 nan 8.310 nan 0.000 0.526 282 P HA -0.098 nan 4.420 nan 0.000 0.215 282 P C 0.986 178.362 177.300 0.125 0.000 1.157 282 P CA 1.281 64.430 63.100 0.081 0.000 0.874 282 P CB -0.033 31.692 31.700 0.041 0.000 0.790 283 D N -0.927 119.516 120.400 0.071 0.000 2.123 283 D HA -0.136 4.707 4.640 0.340 0.000 0.196 283 D C 1.988 178.313 176.300 0.043 0.000 0.992 283 D CA 1.597 55.628 54.000 0.051 0.000 0.833 283 D CB -0.645 40.171 40.800 0.027 0.000 0.954 283 D HN 0.034 nan 8.370 nan 0.000 0.455 284 A N 0.291 123.138 122.820 0.045 0.000 1.902 284 A HA -0.189 4.335 4.320 0.340 0.000 0.217 284 A C 2.131 179.731 177.584 0.027 0.000 1.181 284 A CA 1.077 53.122 52.037 0.014 0.000 0.623 284 A CB -0.981 18.018 19.000 -0.002 0.000 0.818 284 A HN 0.276 nan 8.150 nan 0.000 0.443 285 F N 0.290 120.205 119.950 -0.059 0.000 2.134 285 F HA -0.078 4.508 4.527 0.099 0.000 0.299 285 F C 1.827 177.606 175.800 -0.034 0.000 1.097 285 F CA 1.631 59.602 58.000 -0.048 0.000 1.264 285 F CB -0.211 38.786 39.000 -0.006 0.000 1.001 285 F HN 0.123 nan 8.300 nan 0.000 0.479 286 L N -0.244 121.008 121.223 0.049 0.000 2.291 286 L HA -0.085 4.459 4.340 0.340 0.000 0.214 286 L C 2.664 179.460 176.870 -0.123 0.000 1.120 286 L CA 0.752 55.563 54.840 -0.048 0.000 0.799 286 L CB -0.915 41.174 42.059 0.050 0.000 0.925 286 L HN 0.236 nan 8.230 nan 0.000 0.446 287 A N -0.039 122.722 122.820 -0.099 0.000 1.986 287 A HA -0.290 4.233 4.320 0.340 0.000 0.220 287 A C 2.267 179.766 177.584 -0.142 0.000 1.171 287 A CA 2.025 54.002 52.037 -0.100 0.000 0.640 287 A CB -0.460 18.497 19.000 -0.073 0.000 0.811 287 A HN 0.523 nan 8.150 nan 0.000 0.451 288 E N -0.148 119.935 120.200 -0.195 0.000 2.077 288 E HA -0.132 4.422 4.350 0.340 0.000 0.193 288 E C 2.167 178.638 176.600 -0.216 0.000 0.989 288 E CA 1.066 57.353 56.400 -0.189 0.000 0.800 288 E CB -0.274 29.285 29.700 -0.236 0.000 0.746 288 E HN 0.556 nan 8.360 nan 0.000 0.452 289 A N 1.531 124.200 122.820 -0.252 0.000 1.858 289 A HA -0.235 4.288 4.320 0.340 0.000 0.216 289 A C 1.939 179.324 177.584 -0.331 0.000 1.190 289 A CA 1.710 53.575 52.037 -0.285 0.000 0.617 289 A CB -0.826 18.025 19.000 -0.249 0.000 0.827 289 A HN 0.303 nan 8.150 nan 0.000 0.443 290 N N -0.103 118.445 118.700 -0.255 0.000 2.133 290 N HA -0.196 4.748 4.740 0.340 0.000 0.193 290 N C 1.598 176.971 175.510 -0.229 0.000 1.012 290 N CA 1.675 54.591 53.050 -0.224 0.000 0.871 290 N CB -0.580 37.830 38.487 -0.128 0.000 1.011 290 N HN 0.615 nan 8.380 nan 0.000 0.435 291 L N 0.095 121.177 121.223 -0.235 0.000 2.131 291 L HA 0.065 4.609 4.340 0.340 0.000 0.206 291 L C 2.058 178.677 176.870 -0.419 0.000 1.087 291 L CA 0.660 55.335 54.840 -0.276 0.000 0.767 291 L CB -0.075 41.842 42.059 -0.237 0.000 0.917 291 L HN 0.049 nan 8.230 nan 0.000 0.441 292 M N -0.437 118.895 119.600 -0.447 0.000 2.279 292 M HA -0.213 4.471 4.480 0.340 0.000 0.264 292 M C 2.010 178.078 176.300 -0.386 0.000 1.062 292 M CA 1.599 56.603 55.300 -0.493 0.000 1.099 292 M CB -0.262 32.094 32.600 -0.406 0.000 1.394 292 M HN 0.129 nan 8.290 nan 0.000 0.426 293 K N -0.027 120.124 120.400 -0.415 0.000 2.147 293 K HA -0.149 4.375 4.320 0.340 0.000 0.205 293 K C 2.099 178.620 176.600 -0.130 0.000 1.049 293 K CA 0.979 57.066 56.287 -0.334 0.000 0.936 293 K CB -0.021 32.246 32.500 -0.389 0.000 0.722 293 K HN 0.342 nan 8.250 nan 0.000 0.446 294 Q N -0.040 119.656 119.800 -0.174 0.000 2.250 294 Q HA 0.080 4.624 4.340 0.340 0.000 0.200 294 Q C 0.578 176.509 176.000 -0.116 0.000 0.941 294 Q CA 0.725 56.465 55.803 -0.106 0.000 0.872 294 Q CB 0.421 29.098 28.738 -0.103 0.000 0.965 294 Q HN 0.280 nan 8.270 nan 0.000 0.480 295 L N 2.391 123.474 121.223 -0.234 0.000 2.426 295 L HA 0.297 4.840 4.340 0.340 0.000 0.255 295 L C -0.480 176.382 176.870 -0.013 0.000 1.080 295 L CA -0.132 54.631 54.840 -0.129 0.000 0.960 295 L CB 0.655 42.448 42.059 -0.444 0.000 1.326 295 L HN -0.072 nan 8.230 nan 0.000 0.441 296 Q N 2.609 122.477 119.800 0.113 0.000 2.307 296 Q HA 0.504 5.048 4.340 0.340 0.000 0.262 296 Q C -0.981 174.946 176.000 -0.122 0.000 0.961 296 Q CA -0.530 55.280 55.803 0.012 0.000 0.882 296 Q CB 2.614 31.373 28.738 0.035 0.000 1.264 296 Q HN 0.366 nan 8.270 nan 0.000 0.446 297 H N 1.288 120.159 119.070 -0.330 0.000 3.094 297 H HA 0.043 4.802 4.556 0.338 0.000 0.335 297 H C -0.021 175.147 175.328 -0.268 0.000 1.254 297 H CA -0.294 55.435 56.048 -0.532 0.000 1.240 297 H CB 1.603 30.692 29.762 -1.123 0.000 1.936 297 H HN 0.608 nan 8.280 nan 0.000 0.536 298 Q N 1.765 121.293 119.800 -0.452 0.000 2.112 298 Q HA -0.089 4.455 4.340 0.340 0.000 0.206 298 Q C 1.446 177.454 176.000 0.012 0.000 0.987 298 Q CA 1.227 56.921 55.803 -0.182 0.000 0.858 298 Q CB 0.072 28.674 28.738 -0.227 0.000 0.905 298 Q HN 0.479 nan 8.270 nan 0.000 0.420 299 R N 0.042 120.690 120.500 0.247 0.000 2.339 299 R HA 0.069 4.613 4.340 0.340 0.000 0.199 299 R C -0.077 176.273 176.300 0.084 0.000 1.018 299 R CA 0.141 56.329 56.100 0.146 0.000 1.036 299 R CB -0.096 30.274 30.300 0.116 0.000 0.899 299 R HN 0.081 nan 8.270 nan 0.000 0.473 300 L N -0.159 121.124 121.223 0.100 0.000 2.365 300 L HA 0.276 4.820 4.340 0.340 0.000 0.273 300 L C -0.100 176.837 176.870 0.112 0.000 1.000 300 L CA -0.831 54.095 54.840 0.143 0.000 0.819 300 L CB 2.050 44.206 42.059 0.163 0.000 1.284 300 L HN -0.300 nan 8.230 nan 0.000 0.418 301 V N 2.928 122.935 119.914 0.154 0.000 2.644 301 V HA -0.017 4.307 4.120 0.340 0.000 0.305 301 V C 0.546 176.676 176.094 0.059 0.000 1.053 301 V CA 0.098 62.448 62.300 0.084 0.000 1.186 301 V CB 0.275 32.149 31.823 0.085 0.000 0.895 301 V HN 0.637 nan 8.190 nan 0.000 0.490 302 R N 4.555 125.064 120.500 0.015 0.000 2.221 302 R HA 0.431 4.975 4.340 0.340 0.000 0.327 302 R C -0.753 175.571 176.300 0.041 0.000 1.033 302 R CA -0.591 55.542 56.100 0.055 0.000 0.887 302 R CB 0.759 31.152 30.300 0.155 0.000 1.057 302 R HN 0.621 nan 8.270 nan 0.000 0.455 303 L N 5.232 126.479 121.223 0.041 0.000 2.453 303 L HA 0.136 4.679 4.340 0.340 0.000 0.272 303 L C -0.371 176.736 176.870 0.395 0.000 1.182 303 L CA 0.684 55.545 54.840 0.036 0.000 0.858 303 L CB 0.418 42.346 42.059 -0.218 0.000 1.120 303 L HN 0.701 nan 8.230 nan 0.000 0.474 304 Y N 3.924 124.288 120.300 0.105 0.000 2.472 304 Y HA 0.673 5.436 4.550 0.355 0.000 0.288 304 Y C 0.871 176.940 175.900 0.281 0.000 1.154 304 Y CA 0.044 58.234 58.100 0.150 0.000 1.238 304 Y CB -0.182 38.257 38.460 -0.036 0.000 1.287 304 Y HN 0.744 nan 8.280 nan 0.000 0.524 305 A N -0.721 122.320 122.820 0.368 0.000 2.515 305 A HA 0.619 5.143 4.320 0.340 0.000 0.292 305 A C -1.752 175.968 177.584 0.227 0.000 1.065 305 A CA -0.057 52.179 52.037 0.331 0.000 0.641 305 A CB 0.530 19.652 19.000 0.204 0.000 1.306 305 A HN 0.249 nan 8.150 nan 0.000 0.441 306 V N -2.338 117.712 119.914 0.227 0.000 3.007 306 V HA 0.894 5.218 4.120 0.340 0.000 0.311 306 V C -1.136 175.076 176.094 0.197 0.000 1.120 306 V CA -0.772 61.647 62.300 0.198 0.000 0.980 306 V CB 1.679 33.586 31.823 0.141 0.000 1.033 306 V HN 1.203 nan 8.190 nan 0.000 0.429 307 V N 3.091 123.122 119.914 0.194 0.000 2.284 307 V HA 0.329 4.653 4.120 0.340 0.000 0.274 307 V C 1.223 177.337 176.094 0.032 0.000 1.023 307 V CA 0.514 62.876 62.300 0.104 0.000 0.808 307 V CB 1.106 32.969 31.823 0.067 0.000 1.035 307 V HN 1.152 nan 8.190 nan 0.000 0.445 308 T N 0.821 115.402 114.554 0.046 0.000 3.380 308 T HA 0.223 4.777 4.350 0.340 0.000 0.250 308 T C 0.337 175.033 174.700 -0.007 0.000 1.082 308 T CA 0.060 62.181 62.100 0.035 0.000 0.968 308 T CB -0.263 68.636 68.868 0.052 0.000 1.027 308 T HN 0.593 nan 8.240 nan 0.000 0.575 309 Q N 1.074 120.843 119.800 -0.052 0.000 2.340 309 Q HA 0.309 4.853 4.340 0.340 0.000 0.268 309 Q C -0.691 175.222 176.000 -0.144 0.000 1.031 309 Q CA -0.690 55.068 55.803 -0.075 0.000 0.804 309 Q CB 2.010 30.712 28.738 -0.060 0.000 1.286 309 Q HN 0.530 nan 8.270 nan 0.000 0.448 310 E N 3.094 123.220 120.200 -0.123 0.000 2.502 310 E HA 0.001 4.555 4.350 0.340 0.000 0.261 310 E C -2.150 174.332 176.600 -0.197 0.000 0.974 310 E CA -1.000 55.306 56.400 -0.157 0.000 0.936 310 E CB -0.025 29.614 29.700 -0.101 0.000 0.926 310 E HN 0.248 nan 8.360 nan 0.000 0.459 311 P HA 0.084 nan 4.420 nan 0.000 0.276 311 P C -0.468 176.550 177.300 -0.471 0.000 1.235 311 P CA -0.301 62.623 63.100 -0.294 0.000 0.772 311 P CB 0.412 31.991 31.700 -0.202 0.000 0.871 312 I N 3.679 124.079 120.570 -0.282 0.000 2.692 312 I HA 0.017 4.390 4.170 0.340 0.000 0.284 312 I C 0.203 176.345 176.117 0.043 0.000 1.159 312 I CA 0.209 61.416 61.300 -0.156 0.000 1.423 312 I CB -0.842 37.132 38.000 -0.042 0.000 1.380 312 I HN 0.325 nan 8.210 nan 0.000 0.580 313 Y N 5.441 125.836 120.300 0.159 0.000 2.462 313 Y HA 0.544 5.295 4.550 0.334 0.000 0.346 313 Y C 0.205 176.277 175.900 0.285 0.000 0.976 313 Y CA -1.483 56.750 58.100 0.222 0.000 1.044 313 Y CB 1.608 40.142 38.460 0.125 0.000 1.230 313 Y HN 0.299 nan 8.280 nan 0.000 0.455 314 I N 4.777 125.622 120.570 0.458 0.000 2.378 314 I HA 0.438 4.811 4.170 0.340 0.000 0.291 314 I C -0.740 175.462 176.117 0.141 0.000 0.992 314 I CA -0.523 60.898 61.300 0.201 0.000 1.154 314 I CB 1.328 39.333 38.000 0.009 0.000 1.315 314 I HN 0.372 nan 8.210 nan 0.000 0.448 315 I N 5.768 126.406 120.570 0.114 0.000 2.378 315 I HA 0.478 4.852 4.170 0.340 0.000 0.291 315 I C 0.151 176.264 176.117 -0.007 0.000 0.992 315 I CA -0.140 61.205 61.300 0.075 0.000 1.154 315 I CB 2.026 40.109 38.000 0.139 0.000 1.315 315 I HN 0.610 nan 8.210 nan 0.000 0.448 316 T N 0.729 115.170 114.554 -0.187 0.000 2.841 316 T HA 0.407 4.961 4.350 0.340 0.000 0.296 316 T C -0.452 173.692 174.700 -0.926 0.000 1.166 316 T CA -0.948 60.869 62.100 -0.472 0.000 1.007 316 T CB 1.526 70.265 68.868 -0.216 0.000 1.253 316 T HN 0.609 nan 8.240 nan 0.000 0.511 317 E N 0.058 119.534 120.200 -1.208 0.000 2.739 317 E HA -0.080 4.474 4.350 0.340 0.000 0.278 317 E C -1.350 175.109 176.600 -0.235 0.000 0.978 317 E CA 0.184 56.190 56.400 -0.658 0.000 0.978 317 E CB 0.165 29.718 29.700 -0.244 0.000 0.982 317 E HN 0.598 nan 8.360 nan 0.000 0.469 318 Y N 4.643 124.820 120.300 -0.207 0.000 2.341 318 Y HA 0.268 5.011 4.550 0.321 0.000 0.337 318 Y C -0.651 175.194 175.900 -0.091 0.000 1.014 318 Y CA -1.035 56.985 58.100 -0.133 0.000 1.111 318 Y CB 0.961 39.356 38.460 -0.109 0.000 1.194 318 Y HN 0.377 nan 8.280 nan 0.000 0.462 319 M N 5.699 124.822 119.600 -0.796 0.000 2.047 319 M HA 0.170 4.854 4.480 0.340 0.000 0.342 319 M C 0.907 176.647 176.300 -0.934 0.000 1.058 319 M CA -0.314 54.594 55.300 -0.654 0.000 0.991 319 M CB 1.049 33.423 32.600 -0.377 0.000 1.474 319 M HN 0.864 nan 8.290 nan 0.000 0.419 320 E N 2.746 122.544 120.200 -0.671 0.000 2.118 320 E HA -0.179 4.374 4.350 0.340 0.000 0.195 320 E C 0.959 177.414 176.600 -0.242 0.000 0.992 320 E CA 1.712 57.877 56.400 -0.392 0.000 0.804 320 E CB 0.337 29.978 29.700 -0.099 0.000 0.741 320 E HN 0.550 nan 8.360 nan 0.000 0.458 321 N N -0.180 118.361 118.700 -0.264 0.000 2.398 321 N HA 0.105 5.049 4.740 0.340 0.000 0.188 321 N C 0.570 175.997 175.510 -0.138 0.000 1.122 321 N CA 0.792 53.725 53.050 -0.194 0.000 0.866 321 N CB 0.538 38.746 38.487 -0.465 0.000 0.970 321 N HN 0.289 nan 8.380 nan 0.000 0.462 322 G N 0.759 109.444 108.800 -0.192 0.000 2.564 322 G HA2 -0.313 3.850 3.960 0.340 0.000 0.273 322 G HA3 -0.313 3.850 3.960 0.340 0.000 0.273 322 G C -0.036 174.810 174.900 -0.090 0.000 1.242 322 G CA 0.180 45.206 45.100 -0.124 0.000 0.951 322 G HN 0.389 nan 8.290 nan 0.000 0.564 323 S N -0.526 115.156 115.700 -0.031 0.000 2.549 323 S HA 0.355 5.029 4.470 0.340 0.000 0.279 323 S C 1.539 176.164 174.600 0.041 0.000 1.321 323 S CA 0.388 58.578 58.200 -0.015 0.000 1.054 323 S CB 1.105 64.300 63.200 -0.008 0.000 0.899 323 S HN 1.596 nan 8.310 nan 0.000 0.497 324 L N 7.322 128.560 121.223 0.026 0.000 2.083 324 L HA -0.036 4.508 4.340 0.340 0.000 0.209 324 L C 2.307 179.249 176.870 0.120 0.000 1.083 324 L CA 2.374 57.265 54.840 0.084 0.000 0.752 324 L CB -0.913 41.166 42.059 0.035 0.000 0.899 324 L HN 0.784 nan 8.230 nan 0.000 0.433 325 V N -2.885 117.076 119.914 0.078 0.000 2.287 325 V HA -0.272 4.052 4.120 0.340 0.000 0.248 325 V C 2.158 178.305 176.094 0.088 0.000 1.053 325 V CA 2.136 64.486 62.300 0.084 0.000 1.027 325 V CB -1.250 30.615 31.823 0.070 0.000 0.646 325 V HN 0.375 nan 8.190 nan 0.000 0.447 326 D N -0.081 120.370 120.400 0.085 0.000 2.103 326 D HA -0.084 4.760 4.640 0.340 0.000 0.199 326 D C 1.850 178.207 176.300 0.095 0.000 0.978 326 D CA 1.644 55.689 54.000 0.075 0.000 0.829 326 D CB -0.487 40.351 40.800 0.063 0.000 0.981 326 D HN 0.540 nan 8.370 nan 0.000 0.464 327 F N 1.530 121.482 119.950 0.003 0.000 2.126 327 F HA -0.141 4.590 4.527 0.339 0.000 0.299 327 F C 2.022 177.842 175.800 0.033 0.000 1.096 327 F CA 1.101 59.104 58.000 0.005 0.000 1.255 327 F CB -0.363 38.630 39.000 -0.012 0.000 0.997 327 F HN -0.118 nan 8.300 nan 0.000 0.479 328 L N 0.036 121.278 121.223 0.033 0.000 2.261 328 L HA -0.244 4.300 4.340 0.340 0.000 0.216 328 L C 2.029 178.891 176.870 -0.012 0.000 1.114 328 L CA 1.497 56.340 54.840 0.005 0.000 0.777 328 L CB -0.518 41.601 42.059 0.100 0.000 0.910 328 L HN 0.183 nan 8.230 nan 0.000 0.440 329 K N -1.115 119.247 120.400 -0.063 0.000 2.352 329 K HA 0.042 4.566 4.320 0.340 0.000 0.194 329 K C 1.004 177.524 176.600 -0.133 0.000 1.038 329 K CA 0.324 56.571 56.287 -0.066 0.000 1.023 329 K CB 0.113 32.601 32.500 -0.019 0.000 0.840 329 K HN 0.332 nan 8.250 nan 0.000 0.519 330 T N -0.174 114.257 114.554 -0.205 0.000 2.855 330 T HA 0.029 4.582 4.350 0.340 0.000 0.314 330 T C -1.958 172.608 174.700 -0.223 0.000 1.077 330 T CA -1.297 60.680 62.100 -0.205 0.000 1.095 330 T CB 0.630 69.345 68.868 -0.254 0.000 0.987 330 T HN -0.210 nan 8.240 nan 0.000 0.546 331 P HA -0.110 nan 4.420 nan 0.000 0.217 331 P C 1.788 179.000 177.300 -0.146 0.000 1.151 331 P CA 1.215 64.241 63.100 -0.123 0.000 0.849 331 P CB -0.117 31.539 31.700 -0.074 0.000 0.787 332 S N -0.731 114.861 115.700 -0.181 0.000 2.345 332 S HA -0.073 4.601 4.470 0.340 0.000 0.220 332 S C 2.246 176.675 174.600 -0.285 0.000 1.031 332 S CA 1.521 59.621 58.200 -0.167 0.000 0.996 332 S CB -1.513 61.645 63.200 -0.069 0.000 0.882 332 S HN 0.267 nan 8.310 nan 0.000 0.445 333 G N 1.566 109.976 108.800 -0.651 0.000 2.450 333 G HA2 -0.148 4.016 3.960 0.340 0.000 0.220 333 G HA3 -0.148 4.016 3.960 0.340 0.000 0.220 333 G C 1.311 176.137 174.900 -0.122 0.000 1.130 333 G CA 0.619 45.370 45.100 -0.581 0.000 0.760 333 G HN 0.486 nan 8.290 nan 0.000 0.557 334 I N 0.092 120.541 120.570 -0.202 0.000 2.394 334 I HA -0.089 4.285 4.170 0.340 0.000 0.251 334 I C 2.377 178.374 176.117 -0.200 0.000 1.136 334 I CA 1.026 62.141 61.300 -0.309 0.000 1.425 334 I CB -0.028 37.805 38.000 -0.279 0.000 1.079 334 I HN 0.121 nan 8.210 nan 0.000 0.425 335 K N 0.765 121.107 120.400 -0.097 0.000 2.487 335 K HA 0.147 4.671 4.320 0.340 0.000 0.192 335 K C 0.374 176.987 176.600 0.021 0.000 1.027 335 K CA 0.138 56.400 56.287 -0.042 0.000 1.054 335 K CB 0.052 32.531 32.500 -0.035 0.000 0.824 335 K HN 0.263 nan 8.250 nan 0.000 0.510 336 L N 3.014 124.283 121.223 0.075 0.000 2.513 336 L HA -0.008 4.536 4.340 0.340 0.000 0.272 336 L C 0.972 177.906 176.870 0.106 0.000 1.187 336 L CA -0.097 54.806 54.840 0.105 0.000 0.895 336 L CB 0.035 42.177 42.059 0.137 0.000 1.147 336 L HN 0.244 nan 8.230 nan 0.000 0.483 337 T N -0.218 114.375 114.554 0.065 0.000 2.813 337 T HA 0.077 4.631 4.350 0.340 0.000 0.297 337 T C 1.159 175.886 174.700 0.046 0.000 1.036 337 T CA -0.707 61.426 62.100 0.055 0.000 1.044 337 T CB 1.304 70.198 68.868 0.043 0.000 0.993 337 T HN 0.476 nan 8.240 nan 0.000 0.535 338 I N 1.507 122.103 120.570 0.043 0.000 2.264 338 I HA -0.153 4.221 4.170 0.340 0.000 0.248 338 I C 2.184 178.326 176.117 0.042 0.000 1.111 338 I CA 1.564 62.883 61.300 0.030 0.000 1.382 338 I CB -0.943 37.071 38.000 0.024 0.000 1.060 338 I HN 0.865 nan 8.210 nan 0.000 0.418 339 N N 0.798 119.535 118.700 0.062 0.000 2.069 339 N HA -0.286 4.658 4.740 0.340 0.000 0.191 339 N C 1.914 177.419 175.510 -0.007 0.000 1.031 339 N CA 1.868 54.979 53.050 0.102 0.000 0.852 339 N CB -0.278 38.285 38.487 0.127 0.000 1.018 339 N HN 0.256 nan 8.380 nan 0.000 0.423 340 K N 0.475 120.854 120.400 -0.035 0.000 2.097 340 K HA 0.076 4.599 4.320 0.340 0.000 0.205 340 K C 1.967 178.499 176.600 -0.113 0.000 1.050 340 K CA 1.000 57.226 56.287 -0.102 0.000 0.938 340 K CB -0.518 31.967 32.500 -0.026 0.000 0.718 340 K HN 0.290 nan 8.250 nan 0.000 0.442 341 L N 0.326 121.516 121.223 -0.055 0.000 2.042 341 L HA -0.176 4.368 4.340 0.340 0.000 0.210 341 L C 2.344 179.182 176.870 -0.054 0.000 1.076 341 L CA 1.224 56.029 54.840 -0.060 0.000 0.749 341 L CB -0.521 41.492 42.059 -0.076 0.000 0.893 341 L HN 0.142 nan 8.230 nan 0.000 0.432 342 L N -0.331 120.881 121.223 -0.019 0.000 2.083 342 L HA -0.238 4.306 4.340 0.340 0.000 0.209 342 L C 2.368 179.207 176.870 -0.052 0.000 1.083 342 L CA 1.337 56.217 54.840 0.067 0.000 0.752 342 L CB -0.662 41.541 42.059 0.240 0.000 0.899 342 L HN 0.357 nan 8.230 nan 0.000 0.433 343 D N 0.544 120.671 120.400 -0.455 0.000 2.092 343 D HA -0.253 4.591 4.640 0.340 0.000 0.193 343 D C 2.262 178.391 176.300 -0.285 0.000 0.994 343 D CA 1.778 55.277 54.000 -0.836 0.000 0.828 343 D CB -0.070 40.107 40.800 -1.038 0.000 0.963 343 D HN 0.158 nan 8.370 nan 0.000 0.450 344 M N -0.058 119.434 119.600 -0.179 0.000 2.149 344 M HA -0.137 4.547 4.480 0.340 0.000 0.261 344 M C 2.293 178.596 176.300 0.005 0.000 1.064 344 M CA 1.638 56.893 55.300 -0.075 0.000 1.102 344 M CB -0.194 32.375 32.600 -0.052 0.000 1.369 344 M HN 0.173 nan 8.290 nan 0.000 0.408 345 A N 0.167 123.007 122.820 0.034 0.000 1.898 345 A HA -0.021 4.503 4.320 0.340 0.000 0.216 345 A C 2.345 180.075 177.584 0.244 0.000 1.181 345 A CA 1.760 53.886 52.037 0.147 0.000 0.620 345 A CB -0.910 18.158 19.000 0.113 0.000 0.819 345 A HN 0.490 nan 8.150 nan 0.000 0.442 346 A N -0.556 122.363 122.820 0.165 0.000 1.972 346 A HA -0.203 4.321 4.320 0.340 0.000 0.219 346 A C 2.101 179.745 177.584 0.099 0.000 1.169 346 A CA 1.596 53.728 52.037 0.158 0.000 0.635 346 A CB -0.540 18.594 19.000 0.222 0.000 0.810 346 A HN 0.676 nan 8.150 nan 0.000 0.446 347 Q N -0.492 119.346 119.800 0.062 0.000 2.079 347 Q HA -0.099 4.444 4.340 0.340 0.000 0.200 347 Q C 2.022 178.035 176.000 0.020 0.000 0.974 347 Q CA 1.495 57.316 55.803 0.031 0.000 0.840 347 Q CB -0.335 28.401 28.738 -0.003 0.000 0.898 347 Q HN 0.758 nan 8.270 nan 0.000 0.430 348 I N 0.726 121.333 120.570 0.061 0.000 2.252 348 I HA -0.235 4.138 4.170 0.340 0.000 0.245 348 I C 2.461 178.525 176.117 -0.088 0.000 1.102 348 I CA 0.898 62.228 61.300 0.051 0.000 1.385 348 I CB -0.456 37.675 38.000 0.219 0.000 1.064 348 I HN 0.128 nan 8.210 nan 0.000 0.414 349 A N 0.461 123.223 122.820 -0.097 0.000 1.933 349 A HA -0.265 4.258 4.320 0.340 0.000 0.218 349 A C 2.321 179.805 177.584 -0.168 0.000 1.175 349 A CA 1.925 53.785 52.037 -0.295 0.000 0.628 349 A CB -0.645 18.244 19.000 -0.186 0.000 0.814 349 A HN 0.517 nan 8.150 nan 0.000 0.444 350 E N -0.460 119.695 120.200 -0.074 0.000 2.077 350 E HA -0.135 4.419 4.350 0.340 0.000 0.193 350 E C 2.049 178.573 176.600 -0.127 0.000 0.989 350 E CA 1.177 57.548 56.400 -0.049 0.000 0.800 350 E CB -0.455 29.253 29.700 0.012 0.000 0.746 350 E HN 0.498 nan 8.360 nan 0.000 0.452 351 G N 0.741 109.448 108.800 -0.154 0.000 2.418 351 G HA2 -0.222 3.942 3.960 0.340 0.000 0.217 351 G HA3 -0.222 3.942 3.960 0.340 0.000 0.217 351 G C 1.515 176.292 174.900 -0.205 0.000 1.158 351 G CA 0.771 45.751 45.100 -0.201 0.000 0.771 351 G HN 0.177 nan 8.290 nan 0.000 0.545 352 M N 1.120 120.495 119.600 -0.376 0.000 2.229 352 M HA 0.119 4.802 4.480 0.340 0.000 0.264 352 M C 2.960 179.000 176.300 -0.434 0.000 1.063 352 M CA 1.007 55.909 55.300 -0.663 0.000 1.114 352 M CB -1.058 30.549 32.600 -1.654 0.000 1.387 352 M HN 0.321 nan 8.290 nan 0.000 0.420 353 A N -0.087 122.613 122.820 -0.200 0.000 1.902 353 A HA -0.205 4.319 4.320 0.340 0.000 0.217 353 A C 2.093 179.687 177.584 0.018 0.000 1.181 353 A CA 1.378 53.427 52.037 0.020 0.000 0.623 353 A CB -1.039 17.995 19.000 0.056 0.000 0.818 353 A HN 0.439 nan 8.150 nan 0.000 0.443 354 F N 0.848 120.686 119.950 -0.186 0.000 2.075 354 F HA -0.170 4.558 4.527 0.336 0.000 0.297 354 F C 1.945 177.690 175.800 -0.091 0.000 1.113 354 F CA 1.809 59.700 58.000 -0.182 0.000 1.218 354 F CB -0.351 38.371 39.000 -0.462 0.000 0.984 354 F HN 0.183 nan 8.300 nan 0.000 0.472 355 I N 0.466 120.930 120.570 -0.176 0.000 2.208 355 I HA -0.316 4.057 4.170 0.340 0.000 0.245 355 I C 2.492 178.555 176.117 -0.090 0.000 1.097 355 I CA 1.964 63.160 61.300 -0.174 0.000 1.363 355 I CB -0.703 37.285 38.000 -0.019 0.000 1.051 355 I HN 0.344 nan 8.210 nan 0.000 0.413 356 E N 1.373 121.550 120.200 -0.038 0.000 2.031 356 E HA -0.305 4.249 4.350 0.340 0.000 0.193 356 E C 2.177 178.774 176.600 -0.005 0.000 0.994 356 E CA 1.544 57.977 56.400 0.056 0.000 0.800 356 E CB -0.176 29.631 29.700 0.178 0.000 0.752 356 E HN 0.437 nan 8.360 nan 0.000 0.447 357 E N -0.077 120.090 120.200 -0.055 0.000 2.160 357 E HA -0.221 4.333 4.350 0.340 0.000 0.195 357 E C 1.491 178.022 176.600 -0.115 0.000 0.991 357 E CA 0.849 57.208 56.400 -0.069 0.000 0.810 357 E CB 0.107 29.774 29.700 -0.056 0.000 0.742 357 E HN 0.107 nan 8.360 nan 0.000 0.466 358 R N 0.660 121.036 120.500 -0.207 0.000 2.320 358 R HA 0.065 4.609 4.340 0.340 0.000 0.211 358 R C 0.158 176.455 176.300 -0.005 0.000 0.931 358 R CA 0.047 56.067 56.100 -0.133 0.000 1.071 358 R CB -0.644 29.497 30.300 -0.265 0.000 1.025 358 R HN 0.200 nan 8.270 nan 0.000 0.495 359 N N -0.249 118.428 118.700 -0.039 0.000 2.776 359 N HA -0.220 4.724 4.740 0.340 0.000 0.249 359 N C -1.145 174.254 175.510 -0.186 0.000 1.111 359 N CA 0.851 53.845 53.050 -0.094 0.000 0.711 359 N CB -1.727 36.673 38.487 -0.146 0.000 1.065 359 N HN 0.309 nan 8.380 nan 0.000 0.556 360 Y N 0.020 120.286 120.300 -0.058 0.000 2.496 360 Y HA 0.694 5.450 4.550 0.343 0.000 0.331 360 Y C 1.207 177.125 175.900 0.030 0.000 1.140 360 Y CA -1.011 57.074 58.100 -0.025 0.000 1.166 360 Y CB 1.283 39.715 38.460 -0.047 0.000 1.249 360 Y HN 0.093 nan 8.280 nan 0.000 0.479 361 I N -1.525 119.178 120.570 0.221 0.000 2.646 361 I HA 0.401 4.775 4.170 0.340 0.000 0.299 361 I C 0.088 176.338 176.117 0.221 0.000 1.036 361 I CA -0.738 60.686 61.300 0.206 0.000 1.074 361 I CB 2.330 40.424 38.000 0.157 0.000 1.258 361 I HN 0.707 nan 8.210 nan 0.000 0.430 362 H N 4.561 123.711 119.070 0.134 0.000 2.361 362 H HA 0.225 4.983 4.556 0.336 0.000 0.308 362 H C 0.681 176.046 175.328 0.061 0.000 1.053 362 H CA 1.305 57.414 56.048 0.101 0.000 1.377 362 H CB 0.545 30.344 29.762 0.062 0.000 1.434 362 H HN 0.798 nan 8.280 nan 0.000 0.548 363 R N -0.408 120.221 120.500 0.215 0.000 3.840 363 R HA -0.159 4.384 4.340 0.340 0.000 0.464 363 R C -0.510 175.920 176.300 0.217 0.000 0.986 363 R CA 1.174 57.335 56.100 0.101 0.000 1.305 363 R CB -1.376 28.794 30.300 -0.216 0.000 1.950 363 R HN 0.340 nan 8.270 nan 0.000 0.526 364 D N 0.332 120.939 120.400 0.343 0.000 2.865 364 D HA 0.108 4.951 4.640 0.340 0.000 0.347 364 D C -0.915 175.567 176.300 0.303 0.000 1.498 364 D CA -0.376 53.797 54.000 0.289 0.000 0.787 364 D CB 0.294 41.163 40.800 0.116 0.000 1.190 364 D HN 0.031 nan 8.370 nan 0.000 0.445 365 L N 2.736 124.135 121.223 0.293 0.000 2.485 365 L HA 0.319 4.863 4.340 0.340 0.000 0.279 365 L C 0.054 176.968 176.870 0.073 0.000 1.124 365 L CA 0.693 55.577 54.840 0.073 0.000 0.888 365 L CB -0.391 41.763 42.059 0.157 0.000 1.217 365 L HN 0.179 nan 8.230 nan 0.000 0.464 366 R N 3.450 123.902 120.500 -0.081 0.000 2.716 366 R HA 0.716 5.260 4.340 0.340 0.000 0.271 366 R C 0.257 176.502 176.300 -0.092 0.000 1.028 366 R CA -0.403 55.589 56.100 -0.181 0.000 0.883 366 R CB 0.577 30.382 30.300 -0.825 0.000 1.250 366 R HN 0.266 nan 8.270 nan 0.000 0.465 367 A N 0.923 123.746 122.820 0.006 0.000 1.972 367 A HA -0.103 4.421 4.320 0.340 0.000 0.219 367 A C 2.171 179.739 177.584 -0.027 0.000 1.169 367 A CA 2.033 54.086 52.037 0.026 0.000 0.635 367 A CB -0.907 18.150 19.000 0.096 0.000 0.810 367 A HN 0.837 nan 8.150 nan 0.000 0.446 368 A N 0.217 122.991 122.820 -0.077 0.000 1.978 368 A HA -0.171 4.353 4.320 0.340 0.000 0.220 368 A C 1.577 179.110 177.584 -0.085 0.000 1.170 368 A CA 1.677 53.667 52.037 -0.078 0.000 0.636 368 A CB -0.459 18.471 19.000 -0.117 0.000 0.810 368 A HN 0.528 nan 8.150 nan 0.000 0.448 369 N N -0.126 118.507 118.700 -0.112 0.000 2.314 369 N HA 0.147 5.090 4.740 0.340 0.000 0.200 369 N C -0.418 175.009 175.510 -0.137 0.000 1.135 369 N CA 0.206 53.185 53.050 -0.119 0.000 0.835 369 N CB 0.337 38.760 38.487 -0.106 0.000 0.989 369 N HN 0.282 nan 8.380 nan 0.000 0.478 370 I N 1.549 122.058 120.570 -0.102 0.000 2.359 370 I HA 0.328 4.702 4.170 0.340 0.000 0.294 370 I C 0.306 176.369 176.117 -0.090 0.000 0.987 370 I CA -0.682 60.561 61.300 -0.094 0.000 1.225 370 I CB 1.134 39.100 38.000 -0.056 0.000 1.366 370 I HN -0.212 nan 8.210 nan 0.000 0.466 371 L N 5.902 127.060 121.223 -0.108 0.000 2.334 371 L HA 0.647 5.191 4.340 0.340 0.000 0.273 371 L C -0.464 176.306 176.870 -0.167 0.000 1.013 371 L CA -1.032 53.728 54.840 -0.133 0.000 0.816 371 L CB 2.160 44.134 42.059 -0.142 0.000 1.278 371 L HN 0.183 nan 8.230 nan 0.000 0.431 372 V N 0.904 120.680 119.914 -0.231 0.000 2.417 372 V HA 0.361 4.685 4.120 0.340 0.000 0.291 372 V C 0.342 176.238 176.094 -0.330 0.000 1.024 372 V CA -0.578 61.529 62.300 -0.323 0.000 0.861 372 V CB 1.576 33.063 31.823 -0.560 0.000 0.985 372 V HN 0.942 nan 8.190 nan 0.000 0.436 373 S N 2.223 117.761 115.700 -0.270 0.000 2.655 373 S HA 0.171 4.845 4.470 0.340 0.000 0.265 373 S C 0.952 175.421 174.600 -0.218 0.000 1.240 373 S CA 0.083 58.148 58.200 -0.225 0.000 0.986 373 S CB 0.987 64.098 63.200 -0.149 0.000 0.985 373 S HN 0.854 nan 8.310 nan 0.000 0.562 374 D N -0.291 120.023 120.400 -0.144 0.000 2.350 374 D HA -0.097 4.747 4.640 0.340 0.000 0.216 374 D C 1.390 177.647 176.300 -0.072 0.000 0.968 374 D CA 1.287 55.231 54.000 -0.092 0.000 0.894 374 D CB -0.974 39.809 40.800 -0.030 0.000 0.909 374 D HN 0.670 nan 8.370 nan 0.000 0.520 375 T N -2.099 112.406 114.554 -0.082 0.000 3.145 375 T HA 0.301 4.854 4.350 0.340 0.000 0.255 375 T C 1.173 175.823 174.700 -0.084 0.000 1.039 375 T CA -0.505 61.559 62.100 -0.059 0.000 0.928 375 T CB -0.631 68.213 68.868 -0.039 0.000 1.029 375 T HN 0.230 nan 8.240 nan 0.000 0.554 376 L N 1.134 122.268 121.223 -0.149 0.000 3.717 376 L HA -0.180 4.363 4.340 0.340 0.000 0.411 376 L C 0.428 177.209 176.870 -0.149 0.000 1.233 376 L CA 0.329 55.054 54.840 -0.191 0.000 0.917 376 L CB -2.944 39.055 42.059 -0.099 0.000 1.902 376 L HN 0.691 nan 8.230 nan 0.000 0.894 377 S N -1.747 113.870 115.700 -0.139 0.000 2.617 377 S HA 0.739 5.413 4.470 0.340 0.000 0.283 377 S C -0.023 174.502 174.600 -0.125 0.000 1.189 377 S CA -0.734 57.402 58.200 -0.107 0.000 1.036 377 S CB 2.447 65.601 63.200 -0.076 0.000 1.014 377 S HN 0.269 nan 8.310 nan 0.000 0.522 378 C N 1.735 120.980 119.300 -0.093 0.000 2.456 378 C HA 0.747 5.411 4.460 0.340 0.000 0.325 378 C C -0.094 174.859 174.990 -0.062 0.000 1.217 378 C CA -0.810 58.155 59.018 -0.089 0.000 1.687 378 C CB 0.848 28.548 27.740 -0.066 0.000 2.270 378 C HN 0.921 nan 8.230 nan 0.000 0.499 379 K N 2.190 122.549 120.400 -0.068 0.000 2.468 379 K HA 0.579 5.103 4.320 0.340 0.000 0.252 379 K C -1.081 175.489 176.600 -0.051 0.000 0.932 379 K CA -0.419 55.845 56.287 -0.038 0.000 0.794 379 K CB 1.972 34.456 32.500 -0.027 0.000 1.241 379 K HN 0.571 nan 8.250 nan 0.000 0.428 380 I N 2.114 122.665 120.570 -0.033 0.000 2.634 380 I HA 0.225 4.599 4.170 0.340 0.000 0.284 380 I C 0.367 176.410 176.117 -0.124 0.000 1.124 380 I CA 0.196 61.431 61.300 -0.108 0.000 1.417 380 I CB 0.926 38.866 38.000 -0.101 0.000 1.396 380 I HN 0.723 nan 8.210 nan 0.000 0.571 381 A N 3.627 126.241 122.820 -0.343 0.000 2.524 381 A HA 0.574 5.098 4.320 0.340 0.000 0.289 381 A C -0.608 176.561 177.584 -0.691 0.000 1.248 381 A CA -0.413 51.358 52.037 -0.444 0.000 0.712 381 A CB 1.225 20.120 19.000 -0.174 0.000 1.312 381 A HN 0.716 nan 8.150 nan 0.000 0.441 382 D N -1.388 118.705 120.400 -0.512 0.000 3.187 382 D HA -0.135 4.709 4.640 0.340 0.000 0.244 382 D C -0.716 175.283 176.300 -0.502 0.000 1.114 382 D CA 0.740 54.535 54.000 -0.342 0.000 0.920 382 D CB -1.299 39.391 40.800 -0.183 0.000 0.970 382 D HN 0.454 nan 8.370 nan 0.000 0.418 383 F N -0.317 119.538 119.950 -0.157 0.000 2.713 383 F HA 0.353 5.075 4.527 0.325 0.000 0.294 383 F C 2.232 177.875 175.800 -0.261 0.000 1.152 383 F CA -0.002 57.834 58.000 -0.273 0.000 1.385 383 F CB 0.406 39.293 39.000 -0.188 0.000 0.981 383 F HN 0.280 nan 8.300 nan 0.000 0.514 384 G N 0.572 109.286 108.800 -0.142 0.000 2.442 384 G HA2 -0.188 3.975 3.960 0.340 0.000 0.219 384 G HA3 -0.188 3.975 3.960 0.340 0.000 0.219 384 G C 1.459 176.271 174.900 -0.146 0.000 1.141 384 G CA 0.639 45.647 45.100 -0.153 0.000 0.763 384 G HN 0.424 nan 8.290 nan 0.000 0.554 385 L N 0.707 121.825 121.223 -0.175 0.000 2.607 385 L HA 0.358 4.902 4.340 0.340 0.000 0.228 385 L C 1.678 178.474 176.870 -0.123 0.000 1.123 385 L CA -0.409 54.352 54.840 -0.132 0.000 0.890 385 L CB -0.114 41.894 42.059 -0.085 0.000 1.103 385 L HN 0.215 nan 8.230 nan 0.000 0.468 386 A N 1.235 123.981 122.820 -0.123 0.000 2.483 386 A HA 0.402 4.926 4.320 0.340 0.000 0.238 386 A C 0.089 177.711 177.584 0.064 0.000 1.070 386 A CA 0.312 52.342 52.037 -0.012 0.000 0.770 386 A CB 0.204 19.253 19.000 0.080 0.000 1.008 386 A HN 0.232 nan 8.150 nan 0.000 0.497 387 R N 0.761 121.336 120.500 0.126 0.000 2.626 387 R HA 0.338 4.882 4.340 0.340 0.000 0.274 387 R C -1.523 174.775 176.300 -0.003 0.000 1.031 387 R CA -0.895 55.249 56.100 0.073 0.000 0.898 387 R CB 1.400 31.694 30.300 -0.009 0.000 1.222 387 R HN 0.689 nan 8.270 nan 0.000 0.455 388 L N 4.333 125.424 121.223 -0.220 0.000 2.360 388 L HA 0.367 4.911 4.340 0.340 0.000 0.276 388 L C 0.075 176.775 176.870 -0.283 0.000 1.121 388 L CA 0.092 54.568 54.840 -0.607 0.000 0.845 388 L CB 0.189 41.854 42.059 -0.657 0.000 1.143 388 L HN 0.602 nan 8.230 nan 0.000 0.452 389 I N 1.513 121.939 120.570 -0.240 0.000 2.337 389 I HA 0.396 4.770 4.170 0.340 0.000 0.285 389 I C 0.307 176.356 176.117 -0.113 0.000 1.041 389 I CA -0.382 60.847 61.300 -0.117 0.000 1.199 389 I CB 1.083 39.055 38.000 -0.046 0.000 1.370 389 I HN 0.687 nan 8.210 nan 0.000 0.470 390 E N 3.099 123.242 120.200 -0.095 0.000 2.076 390 E HA -0.059 4.495 4.350 0.340 0.000 0.190 390 E C 0.069 176.641 176.600 -0.047 0.000 0.979 390 E CA 0.790 57.145 56.400 -0.075 0.000 0.807 390 E CB 0.207 29.868 29.700 -0.066 0.000 0.761 390 E HN 0.682 nan 8.360 nan 0.000 0.454 391 D N 0.311 120.691 120.400 -0.034 0.000 2.895 391 D HA 0.080 4.924 4.640 0.340 0.000 0.258 391 D C 0.118 176.410 176.300 -0.013 0.000 1.311 391 D CA -0.065 53.922 54.000 -0.021 0.000 0.843 391 D CB 0.489 41.280 40.800 -0.016 0.000 1.055 391 D HN 0.040 nan 8.370 nan 0.000 0.486 392 N N 1.321 120.013 118.700 -0.013 0.000 2.631 392 N HA -0.227 4.717 4.740 0.340 0.000 0.218 392 N C 0.109 175.629 175.510 0.017 0.000 0.972 392 N CA 2.233 55.282 53.050 -0.000 0.000 1.918 392 N CB -0.238 38.248 38.487 -0.001 0.000 0.895 392 N HN 0.612 nan 8.380 nan 0.000 0.540 396 A N 3.240 126.221 122.820 0.268 0.000 2.520 396 A HA 0.479 5.003 4.320 0.340 0.000 0.235 396 A C 0.784 178.484 177.584 0.193 0.000 1.065 396 A CA -0.227 51.968 52.037 0.263 0.000 0.764 396 A CB 0.029 19.312 19.000 0.471 0.000 1.002 396 A HN 0.897 nan 8.150 nan 0.000 0.502 397 R N 2.321 122.914 120.500 0.155 0.000 2.446 397 R HA 0.160 4.704 4.340 0.340 0.000 0.314 397 R C -0.765 175.611 176.300 0.127 0.000 1.003 397 R CA -0.311 55.856 56.100 0.111 0.000 1.018 397 R CB 0.217 30.561 30.300 0.074 0.000 0.945 397 R HN 0.539 nan 8.270 nan 0.000 0.419 398 E N 2.331 122.594 120.200 0.105 0.000 2.502 398 E HA 0.012 4.566 4.350 0.340 0.000 0.261 398 E C 1.264 177.914 176.600 0.082 0.000 0.974 398 E CA 1.394 57.854 56.400 0.099 0.000 0.936 398 E CB 0.818 30.562 29.700 0.075 0.000 0.926 398 E HN 0.930 nan 8.360 nan 0.000 0.459 399 G N 1.475 110.326 108.800 0.085 0.000 2.179 399 G HA2 -0.227 3.936 3.960 0.340 0.000 0.220 399 G HA3 -0.227 3.936 3.960 0.340 0.000 0.220 399 G C 0.371 175.305 174.900 0.058 0.000 0.990 399 G CA 0.015 45.152 45.100 0.062 0.000 0.646 399 G HN 0.783 nan 8.290 nan 0.000 0.517 400 A N 0.460 123.340 122.820 0.100 0.000 2.366 400 A HA 0.682 5.206 4.320 0.340 0.000 0.272 400 A C 0.362 177.981 177.584 0.059 0.000 1.135 400 A CA 0.196 52.266 52.037 0.054 0.000 0.804 400 A CB 0.439 19.555 19.000 0.194 0.000 1.064 400 A HN 0.360 nan 8.150 nan 0.000 0.499 401 K N 1.548 121.858 120.400 -0.150 0.000 2.221 401 K HA 0.643 5.166 4.320 0.340 0.000 0.258 401 K C -1.566 174.862 176.600 -0.286 0.000 0.944 401 K CA -0.047 56.202 56.287 -0.062 0.000 0.823 401 K CB 1.584 34.070 32.500 -0.023 0.000 1.113 401 K HN 0.601 nan 8.250 nan 0.000 0.431 402 F N 1.820 121.844 119.950 0.122 0.000 2.593 402 F HA 0.333 5.064 4.527 0.340 0.000 0.320 402 F C -1.849 174.051 175.800 0.167 0.000 1.060 402 F CA -2.392 55.701 58.000 0.154 0.000 0.940 402 F CB 1.370 40.507 39.000 0.229 0.000 1.268 402 F HN 0.369 nan 8.300 nan 0.000 0.475 403 P HA 0.034 nan 4.420 nan 0.000 0.258 403 P C 0.959 178.519 177.300 0.434 0.000 1.214 403 P CA 0.219 63.566 63.100 0.412 0.000 0.872 403 P CB 0.212 32.186 31.700 0.457 0.000 0.890 404 I N 3.260 124.001 120.570 0.285 0.000 2.151 404 I HA -0.250 4.123 4.170 0.340 0.000 0.243 404 I C 2.018 178.226 176.117 0.151 0.000 1.080 404 I CA 1.723 63.121 61.300 0.164 0.000 1.339 404 I CB -0.924 37.109 38.000 0.056 0.000 1.039 404 I HN 0.381 nan 8.210 nan 0.000 0.409 405 K N -1.019 119.473 120.400 0.154 0.000 2.283 405 K HA -0.170 4.353 4.320 0.340 0.000 0.202 405 K C 1.944 178.590 176.600 0.077 0.000 1.048 405 K CA 0.970 57.261 56.287 0.005 0.000 0.948 405 K CB -0.023 32.371 32.500 -0.177 0.000 0.742 405 K HN 0.444 nan 8.250 nan 0.000 0.458 406 W N 1.139 122.616 121.300 0.296 0.000 2.996 406 W HA 0.086 4.957 4.660 0.353 0.000 0.270 406 W C 0.195 176.958 176.519 0.406 0.000 1.280 406 W CA 0.092 57.652 57.345 0.357 0.000 1.549 406 W CB 0.293 29.929 29.460 0.293 0.000 1.079 406 W HN -0.180 nan 8.180 nan 0.000 0.629 407 T N 1.637 116.456 114.554 0.442 0.000 2.817 407 T HA 0.469 5.022 4.350 0.340 0.000 0.293 407 T C 0.364 174.925 174.700 -0.232 0.000 0.964 407 T CA -0.353 61.861 62.100 0.190 0.000 1.085 407 T CB 1.876 70.824 68.868 0.133 0.000 0.921 407 T HN -0.024 nan 8.240 nan 0.000 0.502 408 A N 5.297 127.818 122.820 -0.499 0.000 2.498 408 A HA 0.341 4.865 4.320 0.340 0.000 0.239 408 A C -1.134 175.928 177.584 -0.871 0.000 1.068 408 A CA -1.137 50.187 52.037 -1.188 0.000 0.766 408 A CB -0.152 18.473 19.000 -0.626 0.000 1.003 408 A HN 0.527 nan 8.150 nan 0.000 0.497 409 P HA -0.250 nan 4.420 nan 0.000 0.214 409 P C 1.485 178.465 177.300 -0.533 0.000 1.163 409 P CA 1.771 64.496 63.100 -0.625 0.000 0.889 409 P CB 0.027 31.395 31.700 -0.553 0.000 0.790 410 E N 0.283 120.223 120.200 -0.434 0.000 2.160 410 E HA -0.214 4.340 4.350 0.340 0.000 0.195 410 E C 1.819 178.201 176.600 -0.363 0.000 0.991 410 E CA 1.980 58.225 56.400 -0.259 0.000 0.810 410 E CB -1.176 28.499 29.700 -0.041 0.000 0.742 410 E HN 0.191 nan 8.360 nan 0.000 0.466 411 A N 1.435 123.914 122.820 -0.568 0.000 1.897 411 A HA 0.031 4.555 4.320 0.340 0.000 0.215 411 A C 2.421 179.650 177.584 -0.592 0.000 1.181 411 A CA 1.011 52.518 52.037 -0.883 0.000 0.620 411 A CB -0.511 17.570 19.000 -1.531 0.000 0.821 411 A HN 0.226 nan 8.150 nan 0.000 0.443 412 I N 0.184 120.478 120.570 -0.460 0.000 2.142 412 I HA -0.258 4.116 4.170 0.340 0.000 0.240 412 I C 2.139 178.085 176.117 -0.285 0.000 1.078 412 I CA 1.325 62.457 61.300 -0.280 0.000 1.343 412 I CB -0.380 37.469 38.000 -0.252 0.000 1.046 412 I HN 0.290 nan 8.210 nan 0.000 0.405 413 N N -0.265 118.151 118.700 -0.474 0.000 2.216 413 N HA -0.127 4.817 4.740 0.340 0.000 0.183 413 N C 1.454 176.655 175.510 -0.515 0.000 1.017 413 N CA 1.461 54.153 53.050 -0.597 0.000 0.861 413 N CB -0.016 37.894 38.487 -0.962 0.000 0.986 413 N HN 0.410 nan 8.380 nan 0.000 0.428 414 Y N -1.524 118.700 120.300 -0.127 0.000 2.467 414 Y HA 0.390 5.144 4.550 0.339 0.000 0.259 414 Y C 1.635 177.488 175.900 -0.079 0.000 1.084 414 Y CA -0.059 57.985 58.100 -0.094 0.000 1.275 414 Y CB -0.006 38.393 38.460 -0.102 0.000 1.208 414 Y HN 0.014 nan 8.280 nan 0.000 0.511 415 G N 1.319 110.096 108.800 -0.038 0.000 2.136 415 G HA2 -0.260 3.904 3.960 0.340 0.000 0.242 415 G HA3 -0.260 3.904 3.960 0.340 0.000 0.242 415 G C 0.107 175.006 174.900 -0.002 0.000 0.989 415 G CA 0.315 45.413 45.100 -0.003 0.000 0.682 415 G HN 0.479 nan 8.290 nan 0.000 0.522 416 T N -1.230 113.245 114.554 -0.131 0.000 2.767 416 T HA 0.724 5.278 4.350 0.340 0.000 0.288 416 T C -0.303 174.239 174.700 -0.263 0.000 0.963 416 T CA -0.737 61.324 62.100 -0.064 0.000 1.019 416 T CB 1.504 70.367 68.868 -0.009 0.000 0.923 416 T HN 0.294 nan 8.240 nan 0.000 0.468 417 F N 2.008 121.937 119.950 -0.035 0.000 2.508 417 F HA 0.704 5.438 4.527 0.344 0.000 0.325 417 F C 1.056 176.857 175.800 0.003 0.000 1.090 417 F CA -0.529 57.449 58.000 -0.036 0.000 0.945 417 F CB 2.667 41.630 39.000 -0.061 0.000 1.156 417 F HN 0.971 nan 8.300 nan 0.000 0.463 418 T N -0.982 113.689 114.554 0.196 0.000 2.696 418 T HA 0.340 4.894 4.350 0.340 0.000 0.291 418 T C 0.309 175.123 174.700 0.190 0.000 1.095 418 T CA -0.588 61.603 62.100 0.151 0.000 1.026 418 T CB 1.045 69.966 68.868 0.088 0.000 1.390 418 T HN 0.423 nan 8.240 nan 0.000 0.513 419 I N 0.932 121.603 120.570 0.168 0.000 2.493 419 I HA 0.058 4.432 4.170 0.340 0.000 0.254 419 I C 1.979 178.216 176.117 0.199 0.000 1.160 419 I CA 1.356 62.795 61.300 0.232 0.000 1.445 419 I CB -0.468 37.664 38.000 0.220 0.000 1.086 419 I HN 0.495 nan 8.210 nan 0.000 0.433 420 K N -0.047 120.424 120.400 0.118 0.000 2.147 420 K HA -0.092 4.432 4.320 0.340 0.000 0.205 420 K C 2.328 179.029 176.600 0.169 0.000 1.049 420 K CA 1.349 57.688 56.287 0.088 0.000 0.936 420 K CB -0.882 31.656 32.500 0.063 0.000 0.722 420 K HN 0.403 nan 8.250 nan 0.000 0.446 421 S N 1.401 117.209 115.700 0.179 0.000 2.383 421 S HA -0.131 4.542 4.470 0.340 0.000 0.227 421 S C 1.417 176.226 174.600 0.349 0.000 1.026 421 S CA 1.210 59.528 58.200 0.197 0.000 0.981 421 S CB -0.027 63.241 63.200 0.113 0.000 0.818 421 S HN 0.159 nan 8.310 nan 0.000 0.472 422 D N 0.814 121.448 120.400 0.389 0.000 2.144 422 D HA -0.020 4.823 4.640 0.340 0.000 0.200 422 D C 2.045 178.696 176.300 0.586 0.000 0.978 422 D CA 0.850 55.151 54.000 0.502 0.000 0.833 422 D CB -0.422 40.697 40.800 0.532 0.000 0.961 422 D HN 0.295 nan 8.370 nan 0.000 0.470 423 V N 0.960 121.087 119.914 0.355 0.000 2.392 423 V HA -0.202 4.122 4.120 0.340 0.000 0.249 423 V C 2.142 178.438 176.094 0.338 0.000 1.059 423 V CA 1.182 63.530 62.300 0.079 0.000 1.051 423 V CB -0.392 31.277 31.823 -0.257 0.000 0.658 423 V HN 0.405 nan 8.190 nan 0.000 0.455 424 W N 1.012 122.462 121.300 0.250 0.000 2.355 424 W HA -0.189 4.673 4.660 0.337 0.000 0.309 424 W C 2.532 179.329 176.519 0.463 0.000 1.206 424 W CA 1.997 59.565 57.345 0.372 0.000 1.284 424 W CB -0.595 29.043 29.460 0.296 0.000 1.145 424 W HN 0.318 nan 8.180 nan 0.000 0.502 425 S N 0.845 117.004 115.700 0.766 0.000 2.387 425 S HA -0.252 4.422 4.470 0.340 0.000 0.230 425 S C 1.567 176.513 174.600 0.577 0.000 1.035 425 S CA 1.746 60.361 58.200 0.691 0.000 1.014 425 S CB -1.025 62.537 63.200 0.604 0.000 0.836 425 S HN 0.320 nan 8.310 nan 0.000 0.466 426 F N 2.469 122.649 119.950 0.383 0.000 2.134 426 F HA -0.011 4.718 4.527 0.337 0.000 0.299 426 F C 2.289 178.184 175.800 0.158 0.000 1.097 426 F CA 1.147 59.320 58.000 0.288 0.000 1.264 426 F CB -1.041 38.188 39.000 0.382 0.000 1.001 426 F HN 0.213 nan 8.300 nan 0.000 0.479 427 G N 1.132 109.970 108.800 0.062 0.000 2.476 427 G HA2 -0.265 3.899 3.960 0.340 0.000 0.218 427 G HA3 -0.265 3.899 3.960 0.340 0.000 0.218 427 G C 1.647 176.545 174.900 -0.003 0.000 1.164 427 G CA 1.209 46.128 45.100 -0.302 0.000 0.768 427 G HN 0.358 nan 8.290 nan 0.000 0.560 428 I N 0.568 121.325 120.570 0.311 0.000 2.315 428 I HA -0.044 4.329 4.170 0.340 0.000 0.248 428 I C 2.678 178.884 176.117 0.149 0.000 1.117 428 I CA 0.588 62.022 61.300 0.224 0.000 1.404 428 I CB -1.169 36.904 38.000 0.120 0.000 1.071 428 I HN 0.173 nan 8.210 nan 0.000 0.419 429 L N 0.585 121.917 121.223 0.182 0.000 2.012 429 L HA -0.214 4.330 4.340 0.340 0.000 0.210 429 L C 2.628 179.442 176.870 -0.092 0.000 1.073 429 L CA 1.446 56.350 54.840 0.107 0.000 0.748 429 L CB -0.214 41.874 42.059 0.048 0.000 0.891 429 L HN 0.114 nan 8.230 nan 0.000 0.431 430 L N -0.640 120.403 121.223 -0.301 0.000 2.043 430 L HA -0.278 4.266 4.340 0.340 0.000 0.212 430 L C 2.738 179.530 176.870 -0.130 0.000 1.075 430 L CA 2.085 56.748 54.840 -0.295 0.000 0.752 430 L CB -1.247 40.579 42.059 -0.389 0.000 0.891 430 L HN 0.549 nan 8.230 nan 0.000 0.432 431 T N -3.246 111.269 114.554 -0.064 0.000 2.788 431 T HA -0.263 4.290 4.350 0.340 0.000 0.268 431 T C 1.644 176.333 174.700 -0.018 0.000 1.044 431 T CA 1.525 63.615 62.100 -0.016 0.000 1.139 431 T CB -0.286 68.590 68.868 0.013 0.000 0.867 431 T HN 0.349 nan 8.240 nan 0.000 0.454 432 E N 0.149 120.355 120.200 0.010 0.000 2.268 432 E HA 0.041 4.595 4.350 0.340 0.000 0.195 432 E C 1.952 178.554 176.600 0.003 0.000 0.995 432 E CA 0.666 57.099 56.400 0.055 0.000 0.836 432 E CB -0.177 29.623 29.700 0.166 0.000 0.763 432 E HN 0.643 nan 8.360 nan 0.000 0.491 433 I N -0.065 120.475 120.570 -0.050 0.000 2.339 433 I HA -0.175 4.199 4.170 0.340 0.000 0.245 433 I C 2.351 178.354 176.117 -0.191 0.000 1.096 433 I CA 0.533 61.767 61.300 -0.110 0.000 1.408 433 I CB -0.136 37.803 38.000 -0.102 0.000 1.092 433 I HN 0.084 nan 8.210 nan 0.000 0.423 434 V N -1.186 118.653 119.914 -0.124 0.000 2.407 434 V HA -0.196 4.128 4.120 0.340 0.000 0.248 434 V C 2.225 178.285 176.094 -0.057 0.000 1.055 434 V CA 2.136 64.373 62.300 -0.105 0.000 1.049 434 V CB -1.906 29.891 31.823 -0.043 0.000 0.662 434 V HN 0.588 nan 8.190 nan 0.000 0.455 435 T N -3.231 111.310 114.554 -0.021 0.000 3.219 435 T HA 0.079 4.633 4.350 0.340 0.000 0.249 435 T C 0.702 175.481 174.700 0.131 0.000 1.099 435 T CA 0.216 62.350 62.100 0.057 0.000 0.988 435 T CB -1.065 67.822 68.868 0.031 0.000 0.999 435 T HN 0.718 nan 8.240 nan 0.000 0.550 436 H N 0.931 120.002 119.070 0.002 0.000 2.604 436 H HA -0.183 4.577 4.556 0.339 0.000 0.321 436 H C 1.407 176.743 175.328 0.014 0.000 1.132 436 H CA 0.967 57.015 56.048 -0.001 0.000 1.129 436 H CB -1.728 28.019 29.762 -0.026 0.000 1.526 436 H HN 0.922 nan 8.280 nan 0.000 0.415 437 G N 0.290 109.143 108.800 0.089 0.000 2.132 437 G HA2 -0.321 3.843 3.960 0.340 0.000 0.228 437 G HA3 -0.321 3.843 3.960 0.340 0.000 0.228 437 G C 0.290 175.254 174.900 0.107 0.000 1.000 437 G CA 0.365 45.526 45.100 0.102 0.000 0.693 437 G HN 0.693 nan 8.290 nan 0.000 0.515 438 R N 0.043 120.596 120.500 0.089 0.000 2.539 438 R HA 0.550 5.094 4.340 0.340 0.000 0.275 438 R C 1.047 177.395 176.300 0.080 0.000 1.077 438 R CA -0.731 55.413 56.100 0.073 0.000 1.097 438 R CB 0.217 30.544 30.300 0.044 0.000 1.018 438 R HN 0.281 nan 8.270 nan 0.000 0.483 439 I N 6.046 126.664 120.570 0.081 0.000 2.710 439 I HA 0.066 4.439 4.170 0.340 0.000 0.286 439 I C -1.610 174.481 176.117 -0.043 0.000 1.181 439 I CA -1.539 59.803 61.300 0.069 0.000 1.430 439 I CB 0.324 38.376 38.000 0.086 0.000 1.367 439 I HN 0.487 nan 8.210 nan 0.000 0.577 440 P HA -0.073 nan 4.420 nan 0.000 0.267 440 P C -0.828 176.402 177.300 -0.116 0.000 1.200 440 P CA 0.088 63.004 63.100 -0.307 0.000 0.772 440 P CB 0.131 31.504 31.700 -0.546 0.000 0.855 441 Y N -1.114 119.094 120.300 -0.154 0.000 3.027 441 Y HA -0.167 4.586 4.550 0.338 0.000 0.195 441 Y C -1.447 174.406 175.900 -0.080 0.000 1.381 441 Y CA -0.311 57.719 58.100 -0.117 0.000 1.015 441 Y CB -2.644 35.736 38.460 -0.132 0.000 1.329 441 Y HN 0.403 nan 8.280 nan 0.000 0.462 442 P HA 0.109 nan 4.420 nan 0.000 0.261 442 P C 1.221 178.539 177.300 0.031 0.000 1.183 442 P CA 1.884 64.997 63.100 0.022 0.000 0.761 442 P CB 1.109 32.807 31.700 -0.002 0.000 0.785 443 G N 2.361 111.179 108.800 0.031 0.000 2.176 443 G HA2 -0.251 3.912 3.960 0.340 0.000 0.253 443 G HA3 -0.251 3.912 3.960 0.340 0.000 0.253 443 G C 0.065 174.979 174.900 0.023 0.000 0.979 443 G CA 0.051 45.164 45.100 0.023 0.000 0.641 443 G HN 0.492 nan 8.290 nan 0.000 0.530 444 M N 1.627 121.248 119.600 0.034 0.000 2.423 444 M HA 0.534 5.218 4.480 0.340 0.000 0.335 444 M C 1.004 177.300 176.300 -0.006 0.000 1.177 444 M CA -0.151 55.157 55.300 0.014 0.000 1.038 444 M CB 1.614 34.227 32.600 0.022 0.000 1.641 444 M HN 0.337 nan 8.290 nan 0.000 0.455 445 T N -2.062 112.478 114.554 -0.022 0.000 2.849 445 T HA 0.247 4.801 4.350 0.340 0.000 0.284 445 T C 0.841 175.502 174.700 -0.066 0.000 1.004 445 T CA -0.762 61.321 62.100 -0.027 0.000 1.021 445 T CB 0.669 69.525 68.868 -0.020 0.000 1.013 445 T HN 0.592 nan 8.240 nan 0.000 0.527 446 N N 1.609 120.277 118.700 -0.052 0.000 2.142 446 N HA 0.003 4.947 4.740 0.340 0.000 0.186 446 N C -0.989 174.464 175.510 -0.096 0.000 1.023 446 N CA 1.083 54.086 53.050 -0.080 0.000 0.852 446 N CB -1.604 36.867 38.487 -0.026 0.000 0.998 446 N HN 0.551 nan 8.380 nan 0.000 0.424 447 P HA -0.096 nan 4.420 nan 0.000 0.217 447 P C 1.409 178.666 177.300 -0.071 0.000 1.150 447 P CA 1.051 64.114 63.100 -0.062 0.000 0.832 447 P CB 0.042 31.719 31.700 -0.038 0.000 0.787 448 E N -0.073 120.087 120.200 -0.066 0.000 2.070 448 E HA -0.179 4.375 4.350 0.340 0.000 0.197 448 E C 1.808 178.351 176.600 -0.095 0.000 1.004 448 E CA 1.486 57.851 56.400 -0.058 0.000 0.805 448 E CB -0.499 29.176 29.700 -0.042 0.000 0.744 448 E HN -0.086 nan 8.360 nan 0.000 0.451 449 V N 1.175 120.976 119.914 -0.188 0.000 2.287 449 V HA -0.289 4.035 4.120 0.340 0.000 0.248 449 V C 2.413 178.367 176.094 -0.233 0.000 1.053 449 V CA 1.928 64.023 62.300 -0.343 0.000 1.027 449 V CB -0.441 30.980 31.823 -0.670 0.000 0.646 449 V HN 0.351 nan 8.190 nan 0.000 0.447 450 I N -0.651 119.810 120.570 -0.181 0.000 2.163 450 I HA -0.264 4.110 4.170 0.340 0.000 0.243 450 I C 2.770 178.826 176.117 -0.101 0.000 1.085 450 I CA 1.378 62.593 61.300 -0.142 0.000 1.347 450 I CB -0.457 37.468 38.000 -0.125 0.000 1.044 450 I HN 0.327 nan 8.210 nan 0.000 0.408 451 Q N 0.609 120.363 119.800 -0.077 0.000 2.030 451 Q HA -0.194 4.350 4.340 0.340 0.000 0.204 451 Q C 2.066 178.045 176.000 -0.036 0.000 0.986 451 Q CA 1.511 57.282 55.803 -0.053 0.000 0.843 451 Q CB -0.633 28.085 28.738 -0.034 0.000 0.904 451 Q HN 0.534 nan 8.270 nan 0.000 0.420 452 N N 0.768 119.474 118.700 0.009 0.000 2.061 452 N HA -0.138 4.806 4.740 0.340 0.000 0.193 452 N C 1.987 177.538 175.510 0.068 0.000 1.030 452 N CA 0.973 54.091 53.050 0.114 0.000 0.856 452 N CB -0.468 38.147 38.487 0.213 0.000 1.023 452 N HN 0.240 nan 8.380 nan 0.000 0.424 453 L N 0.968 122.209 121.223 0.029 0.000 2.191 453 L HA -0.106 4.438 4.340 0.340 0.000 0.212 453 L C 2.003 178.868 176.870 -0.008 0.000 1.103 453 L CA 1.007 55.873 54.840 0.044 0.000 0.769 453 L CB -0.318 41.754 42.059 0.022 0.000 0.908 453 L HN 0.203 nan 8.230 nan 0.000 0.438 454 E N -0.035 120.133 120.200 -0.053 0.000 2.208 454 E HA -0.132 4.422 4.350 0.340 0.000 0.193 454 E C 2.132 178.679 176.600 -0.088 0.000 0.988 454 E CA 0.518 56.877 56.400 -0.069 0.000 0.828 454 E CB 0.146 29.801 29.700 -0.076 0.000 0.763 454 E HN 0.405 nan 8.360 nan 0.000 0.478 455 R N -0.745 119.670 120.500 -0.142 0.000 2.276 455 R HA 0.037 4.581 4.340 0.340 0.000 0.203 455 R C 1.169 177.309 176.300 -0.267 0.000 1.017 455 R CA 0.637 56.580 56.100 -0.263 0.000 1.010 455 R CB 0.404 30.415 30.300 -0.482 0.000 0.900 455 R HN 0.238 nan 8.270 nan 0.000 0.469 456 G N -0.329 108.397 108.800 -0.123 0.000 2.159 456 G HA2 -0.255 3.908 3.960 0.340 0.000 0.227 456 G HA3 -0.255 3.908 3.960 0.340 0.000 0.227 456 G C -0.270 174.689 174.900 0.098 0.000 0.986 456 G CA -0.448 44.644 45.100 -0.015 0.000 0.651 456 G HN 0.143 nan 8.290 nan 0.000 0.523 457 Y N 1.085 121.420 120.300 0.058 0.000 2.336 457 Y HA 0.714 5.468 4.550 0.339 0.000 0.331 457 Y C 1.269 177.211 175.900 0.071 0.000 1.211 457 Y CA -0.777 57.362 58.100 0.065 0.000 1.346 457 Y CB 0.579 39.069 38.460 0.051 0.000 1.271 457 Y HN 0.120 nan 8.280 nan 0.000 0.538 458 R N 1.123 121.767 120.500 0.239 0.000 2.960 458 R HA 0.385 4.929 4.340 0.340 0.000 0.249 458 R C -0.388 175.926 176.300 0.023 0.000 1.192 458 R CA -1.465 54.669 56.100 0.057 0.000 1.035 458 R CB 1.034 31.378 30.300 0.073 0.000 1.234 458 R HN 0.758 nan 8.270 nan 0.000 0.493 459 M N 1.527 120.985 119.600 -0.237 0.000 2.248 459 M HA 0.046 4.729 4.480 0.340 0.000 0.345 459 M C -0.305 176.023 176.300 0.046 0.000 1.243 459 M CA -0.057 55.102 55.300 -0.235 0.000 1.090 459 M CB 0.646 32.813 32.600 -0.721 0.000 1.683 459 M HN 0.161 nan 8.290 nan 0.000 0.450 460 V N 6.188 126.089 119.914 -0.021 0.000 2.901 460 V HA -0.034 4.290 4.120 0.340 0.000 0.307 460 V C 0.625 176.679 176.094 -0.066 0.000 1.084 460 V CA 0.187 62.465 62.300 -0.038 0.000 1.184 460 V CB 0.154 31.925 31.823 -0.086 0.000 0.941 460 V HN 0.832 nan 8.190 nan 0.000 0.493 461 R N 4.467 124.786 120.500 -0.301 0.000 2.501 461 R HA 0.041 4.585 4.340 0.340 0.000 0.319 461 R C -2.230 173.936 176.300 -0.222 0.000 0.913 461 R CA -0.872 54.905 56.100 -0.538 0.000 1.104 461 R CB -0.398 29.492 30.300 -0.685 0.000 0.901 461 R HN 0.523 nan 8.270 nan 0.000 0.407 462 P HA -0.076 nan 4.420 nan 0.000 0.268 462 P C -0.595 176.656 177.300 -0.081 0.000 1.208 462 P CA 0.069 63.128 63.100 -0.068 0.000 0.777 462 P CB 0.497 32.185 31.700 -0.021 0.000 0.875 463 D N 2.575 122.939 120.400 -0.059 0.000 2.472 463 D HA -0.052 4.792 4.640 0.340 0.000 0.237 463 D C 0.701 176.978 176.300 -0.039 0.000 1.141 463 D CA 0.665 54.634 54.000 -0.052 0.000 0.875 463 D CB -0.078 40.701 40.800 -0.035 0.000 1.192 463 D HN 0.391 nan 8.370 nan 0.000 0.450 464 N N -0.189 118.485 118.700 -0.044 0.000 2.714 464 N HA -0.216 4.728 4.740 0.340 0.000 0.250 464 N C -0.221 175.270 175.510 -0.032 0.000 1.117 464 N CA 0.390 53.421 53.050 -0.032 0.000 0.719 464 N CB -1.913 36.568 38.487 -0.010 0.000 1.081 464 N HN 0.381 nan 8.380 nan 0.000 0.557 465 C N 1.925 121.195 119.300 -0.050 0.000 2.325 465 C HA 0.379 5.043 4.460 0.340 0.000 0.347 465 C C -1.748 173.213 174.990 -0.049 0.000 1.263 465 C CA -1.594 57.400 59.018 -0.039 0.000 1.806 465 C CB -0.279 27.444 27.740 -0.029 0.000 2.405 465 C HN 0.176 nan 8.230 nan 0.000 0.537 466 P HA 0.071 nan 4.420 nan 0.000 0.262 466 P C 0.569 177.833 177.300 -0.060 0.000 1.182 466 P CA 0.582 63.635 63.100 -0.078 0.000 0.761 466 P CB 0.548 32.177 31.700 -0.120 0.000 0.795 467 E N 3.159 123.324 120.200 -0.058 0.000 2.085 467 E HA -0.246 4.308 4.350 0.340 0.000 0.194 467 E C 1.261 177.863 176.600 0.003 0.000 0.994 467 E CA 1.767 58.165 56.400 -0.003 0.000 0.801 467 E CB -0.313 29.378 29.700 -0.016 0.000 0.743 467 E HN 0.511 nan 8.360 nan 0.000 0.453 468 E N -0.523 119.607 120.200 -0.117 0.000 2.153 468 E HA -0.182 4.372 4.350 0.340 0.000 0.194 468 E C 1.988 178.524 176.600 -0.107 0.000 0.988 468 E CA 0.926 57.223 56.400 -0.172 0.000 0.811 468 E CB -0.147 29.271 29.700 -0.470 0.000 0.746 468 E HN 0.226 nan 8.360 nan 0.000 0.466 469 L N -0.022 121.119 121.223 -0.136 0.000 2.109 469 L HA -0.134 4.409 4.340 0.340 0.000 0.207 469 L C 2.160 179.046 176.870 0.026 0.000 1.086 469 L CA 1.413 56.268 54.840 0.025 0.000 0.760 469 L CB -0.422 41.631 42.059 -0.011 0.000 0.910 469 L HN 0.084 nan 8.230 nan 0.000 0.437 470 Y N -0.183 120.064 120.300 -0.090 0.000 2.181 470 Y HA -0.250 4.504 4.550 0.339 0.000 0.288 470 Y C 2.484 178.310 175.900 -0.123 0.000 1.146 470 Y CA 1.806 59.841 58.100 -0.108 0.000 1.164 470 Y CB -0.110 38.311 38.460 -0.065 0.000 0.982 470 Y HN 0.276 nan 8.280 nan 0.000 0.515 471 Q N -0.277 119.475 119.800 -0.080 0.000 2.119 471 Q HA -0.151 4.393 4.340 0.340 0.000 0.201 471 Q C 2.351 178.252 176.000 -0.165 0.000 0.972 471 Q CA 1.306 57.031 55.803 -0.130 0.000 0.847 471 Q CB -0.789 27.957 28.738 0.013 0.000 0.903 471 Q HN 0.525 nan 8.270 nan 0.000 0.433 472 L N -0.010 121.168 121.223 -0.075 0.000 2.093 472 L HA -0.058 4.486 4.340 0.340 0.000 0.208 472 L C 2.232 178.923 176.870 -0.298 0.000 1.085 472 L CA 1.399 56.198 54.840 -0.068 0.000 0.755 472 L CB -0.378 41.740 42.059 0.098 0.000 0.904 472 L HN 0.170 nan 8.230 nan 0.000 0.435 473 M N -1.499 117.808 119.600 -0.488 0.000 2.213 473 M HA -0.192 4.492 4.480 0.340 0.000 0.263 473 M C 2.220 177.683 176.300 -1.395 0.000 1.062 473 M CA 1.364 56.065 55.300 -0.999 0.000 1.105 473 M CB -0.111 31.890 32.600 -0.998 0.000 1.385 473 M HN 0.173 nan 8.290 nan 0.000 0.417 474 R N -0.164 119.822 120.500 -0.856 0.000 2.073 474 R HA -0.079 4.465 4.340 0.340 0.000 0.229 474 R C 1.987 178.097 176.300 -0.316 0.000 1.120 474 R CA 1.142 56.928 56.100 -0.524 0.000 0.967 474 R CB -0.825 29.269 30.300 -0.343 0.000 0.862 474 R HN 0.320 nan 8.270 nan 0.000 0.436 475 L N 0.448 121.510 121.223 -0.269 0.000 2.013 475 L HA -0.220 4.323 4.340 0.340 0.000 0.212 475 L C 2.507 179.282 176.870 -0.158 0.000 1.073 475 L CA 1.566 56.315 54.840 -0.152 0.000 0.753 475 L CB -1.014 40.985 42.059 -0.100 0.000 0.890 475 L HN 0.175 nan 8.230 nan 0.000 0.432 476 C N -1.941 117.168 119.300 -0.319 0.000 2.422 476 C HA -0.164 4.499 4.460 0.340 0.000 0.286 476 C C 1.565 176.502 174.990 -0.089 0.000 1.412 476 C CA -0.098 58.765 59.018 -0.259 0.000 1.786 476 C CB -1.347 26.127 27.740 -0.443 0.000 1.835 476 C HN 0.626 nan 8.230 nan 0.000 0.533 477 W N 0.901 122.044 121.300 -0.263 0.000 2.966 477 W HA 0.298 5.161 4.660 0.337 0.000 0.406 477 W C 0.479 177.034 176.519 0.060 0.000 1.027 477 W CA -1.192 55.887 57.345 -0.444 0.000 1.930 477 W CB -0.648 28.359 29.460 -0.756 0.000 1.144 477 W HN 0.180 nan 8.180 nan 0.000 0.626 478 K N 1.000 121.565 120.400 0.276 0.000 2.469 478 K HA -0.109 4.415 4.320 0.340 0.000 0.274 478 K C 1.238 178.019 176.600 0.303 0.000 0.983 478 K CA 0.280 56.701 56.287 0.224 0.000 0.974 478 K CB 1.278 33.852 32.500 0.124 0.000 0.913 478 K HN 0.001 nan 8.250 nan 0.000 0.493 479 E N 2.895 123.222 120.200 0.212 0.000 2.058 479 E HA -0.180 4.373 4.350 0.340 0.000 0.194 479 E C -0.130 176.540 176.600 0.117 0.000 0.997 479 E CA 1.554 58.052 56.400 0.164 0.000 0.801 479 E CB 0.213 29.976 29.700 0.105 0.000 0.746 479 E HN 0.329 nan 8.360 nan 0.000 0.450 480 R N 0.495 121.050 120.500 0.092 0.000 2.216 480 R HA 0.136 4.680 4.340 0.340 0.000 0.332 480 R C -1.872 174.471 176.300 0.071 0.000 1.056 480 R CA -1.408 54.729 56.100 0.061 0.000 0.901 480 R CB 0.729 31.051 30.300 0.036 0.000 1.039 480 R HN 0.147 nan 8.270 nan 0.000 0.456 481 P HA -0.277 nan 4.420 nan 0.000 0.216 481 P C 0.871 178.195 177.300 0.041 0.000 1.154 481 P CA 1.310 64.449 63.100 0.065 0.000 0.865 481 P CB 0.197 31.918 31.700 0.035 0.000 0.789 482 E N -0.801 119.411 120.200 0.020 0.000 2.409 482 E HA -0.168 4.386 4.350 0.340 0.000 0.198 482 E C 0.641 177.234 176.600 -0.011 0.000 1.024 482 E CA 1.094 57.494 56.400 0.001 0.000 0.861 482 E CB -0.835 28.862 29.700 -0.005 0.000 0.788 482 E HN 0.273 nan 8.360 nan 0.000 0.521 483 D N 0.891 121.292 120.400 0.002 0.000 2.350 483 D HA 0.087 4.931 4.640 0.340 0.000 0.213 483 D C 0.158 176.441 176.300 -0.029 0.000 1.031 483 D CA 0.055 54.046 54.000 -0.015 0.000 0.861 483 D CB 0.239 41.042 40.800 0.005 0.000 0.926 483 D HN 0.139 nan 8.370 nan 0.000 0.520 484 R N 1.713 122.208 120.500 -0.009 0.000 2.441 484 R HA 0.275 4.818 4.340 0.340 0.000 0.284 484 R C -2.132 174.111 176.300 -0.097 0.000 1.070 484 R CA -1.232 54.851 56.100 -0.028 0.000 1.047 484 R CB 0.557 30.877 30.300 0.035 0.000 1.016 484 R HN 0.026 nan 8.270 nan 0.000 0.477 485 P HA 0.027 nan 4.420 nan 0.000 0.276 485 P C -0.419 176.770 177.300 -0.186 0.000 1.261 485 P CA -0.433 62.555 63.100 -0.187 0.000 0.800 485 P CB 0.663 32.257 31.700 -0.177 0.000 1.066 486 T N -2.326 112.154 114.554 -0.124 0.000 2.828 486 T HA 0.207 4.761 4.350 0.340 0.000 0.290 486 T C 1.034 175.653 174.700 -0.135 0.000 1.019 486 T CA -0.184 61.850 62.100 -0.109 0.000 1.031 486 T CB -0.174 68.697 68.868 0.005 0.000 1.001 486 T HN 0.122 nan 8.240 nan 0.000 0.531 487 F N 0.128 120.060 119.950 -0.030 0.000 2.365 487 F HA 0.085 4.818 4.527 0.343 0.000 0.300 487 F C 2.258 178.010 175.800 -0.082 0.000 1.090 487 F CA 0.985 58.916 58.000 -0.115 0.000 1.408 487 F CB -0.542 38.361 39.000 -0.162 0.000 1.060 487 F HN 0.665 nan 8.300 nan 0.000 0.534 488 D N -1.378 119.104 120.400 0.137 0.000 2.183 488 D HA -0.220 4.624 4.640 0.340 0.000 0.203 488 D C 2.087 178.423 176.300 0.060 0.000 0.969 488 D CA 0.830 54.880 54.000 0.085 0.000 0.842 488 D CB -0.201 40.648 40.800 0.082 0.000 0.957 488 D HN 0.317 nan 8.370 nan 0.000 0.484 489 Y N 0.696 120.971 120.300 -0.041 0.000 2.200 489 Y HA -0.063 4.690 4.550 0.339 0.000 0.290 489 Y C 1.854 177.703 175.900 -0.085 0.000 1.137 489 Y CA 1.358 59.418 58.100 -0.066 0.000 1.163 489 Y CB -0.213 38.200 38.460 -0.078 0.000 0.988 489 Y HN -0.026 nan 8.280 nan 0.000 0.518 490 L N 0.119 121.332 121.223 -0.016 0.000 2.017 490 L HA -0.250 4.294 4.340 0.340 0.000 0.208 490 L C 2.781 179.581 176.870 -0.117 0.000 1.073 490 L CA 1.914 56.710 54.840 -0.073 0.000 0.745 490 L CB -0.702 41.349 42.059 -0.015 0.000 0.894 490 L HN 0.164 nan 8.230 nan 0.000 0.432 491 R N 0.024 120.484 120.500 -0.067 0.000 2.080 491 R HA -0.221 4.322 4.340 0.340 0.000 0.236 491 R C 2.578 178.813 176.300 -0.109 0.000 1.137 491 R CA 2.061 58.136 56.100 -0.041 0.000 0.943 491 R CB -0.438 29.858 30.300 -0.006 0.000 0.846 491 R HN 0.299 nan 8.270 nan 0.000 0.431 492 S N -0.170 115.428 115.700 -0.170 0.000 2.365 492 S HA -0.124 4.550 4.470 0.340 0.000 0.225 492 S C 2.041 176.444 174.600 -0.328 0.000 1.039 492 S CA 1.779 59.850 58.200 -0.216 0.000 1.033 492 S CB -0.357 62.710 63.200 -0.222 0.000 0.887 492 S HN 0.271 nan 8.310 nan 0.000 0.447 493 V N 1.959 121.560 119.914 -0.521 0.000 2.295 493 V HA -0.140 4.184 4.120 0.340 0.000 0.246 493 V C 2.554 178.208 176.094 -0.733 0.000 1.049 493 V CA 2.025 63.906 62.300 -0.698 0.000 1.024 493 V CB -0.820 30.475 31.823 -0.879 0.000 0.648 493 V HN 0.474 nan 8.190 nan 0.000 0.447 494 L N -0.335 120.610 121.223 -0.464 0.000 2.042 494 L HA -0.231 4.312 4.340 0.340 0.000 0.210 494 L C 2.602 179.495 176.870 0.038 0.000 1.076 494 L CA 1.795 56.531 54.840 -0.172 0.000 0.749 494 L CB -0.600 41.489 42.059 0.050 0.000 0.893 494 L HN 0.387 nan 8.230 nan 0.000 0.432 495 E N -0.296 119.891 120.200 -0.022 0.000 2.110 495 E HA -0.227 4.327 4.350 0.340 0.000 0.193 495 E C 1.725 178.134 176.600 -0.317 0.000 0.988 495 E CA 1.185 57.527 56.400 -0.096 0.000 0.804 495 E CB -0.019 29.639 29.700 -0.070 0.000 0.745 495 E HN 0.460 nan 8.360 nan 0.000 0.458 496 D N -0.026 120.239 120.400 -0.225 0.000 2.097 496 D HA -0.129 4.714 4.640 0.340 0.000 0.197 496 D C 1.700 178.010 176.300 0.016 0.000 0.984 496 D CA 0.774 54.681 54.000 -0.155 0.000 0.826 496 D CB -0.171 40.539 40.800 -0.150 0.000 0.973 496 D HN 0.076 nan 8.370 nan 0.000 0.460 497 F N 0.825 120.732 119.950 -0.072 0.000 2.095 497 F HA -0.150 4.581 4.527 0.339 0.000 0.298 497 F C 2.260 178.077 175.800 0.029 0.000 1.104 497 F CA 0.575 58.572 58.000 -0.006 0.000 1.232 497 F CB -1.460 37.566 39.000 0.042 0.000 0.987 497 F HN 0.037 nan 8.300 nan 0.000 0.475 498 F N 0.493 120.557 119.950 0.190 0.000 2.710 498 F HA 0.074 4.806 4.527 0.341 0.000 0.298 498 F C 2.052 177.893 175.800 0.068 0.000 1.137 498 F CA 1.096 59.159 58.000 0.104 0.000 1.444 498 F CB -1.632 37.417 39.000 0.083 0.000 1.111 498 F HN -0.068 nan 8.300 nan 0.000 0.580 499 T N -1.853 112.381 114.554 -0.534 0.000 3.023 499 T HA 0.197 4.751 4.350 0.340 0.000 0.266 499 T C 1.713 176.348 174.700 -0.109 0.000 1.093 499 T CA 0.646 62.525 62.100 -0.370 0.000 1.129 499 T CB -0.570 68.069 68.868 -0.382 0.000 0.899 499 T HN 0.339 nan 8.240 nan 0.000 0.491 500 A N 1.525 124.323 122.820 -0.036 0.000 2.370 500 A HA 0.491 5.015 4.320 0.340 0.000 0.238 500 A C 1.155 178.754 177.584 0.025 0.000 1.289 500 A CA 0.205 52.246 52.037 0.007 0.000 0.885 500 A CB -0.589 18.431 19.000 0.033 0.000 0.961 500 A HN 0.697 nan 8.150 nan 0.000 0.499 501 T N 0.000 114.584 114.554 0.050 0.000 3.816 501 T HA 0.000 4.554 4.350 0.340 0.000 0.228 501 T CA 0.000 62.138 62.100 0.063 0.000 1.349 501 T CB 0.000 68.918 68.868 0.084 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658