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 3ant_1_B DATA FIRST_RESID 232 DATA SEQUENCE CNPSDMSHGY VTVKPRVRLH FVELGSGPAV CLCHGFPESW YSWRYQIPAL DATA SEQUENCE AQAGYRVLAM DMKGYGESSA PPEIEEYCME VLCKEMVTFL DKLGLSQAVF DATA SEQUENCE IGHDWGGMLV WYMALFYPER VRAVASLNTP FIPANPNMSP LESIKANPVF DATA SEQUENCE DYQLYFQEPG VAEAELEQNL SRTFKSLFRA SDESVLSMHK VCEAGGLFVN DATA SEQUENCE SPEEPSLSRM VTEEEIQFYV QQFKKSGFRG PLNWYRNMER NWKWACKSLG DATA SEQUENCE RKILIPALMV TAEKDFVLVP QMSQHMEDWI PHLKRGHIED CGHWTQMDKP DATA SEQUENCE TEVNQILIKW LDSD 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 232 C HA 0.000 nan 4.460 nan 0.000 0.325 232 C C 0.000 175.020 174.990 0.049 0.000 1.270 232 C CA 0.000 58.988 59.018 -0.051 0.000 1.963 232 C CB 0.000 27.640 27.740 -0.166 0.000 2.134 233 N N 3.995 122.753 118.700 0.097 0.000 2.549 233 N HA 0.518 5.258 4.740 0.000 0.000 0.281 233 N C -1.869 173.762 175.510 0.202 0.000 1.084 233 N CA -1.633 51.492 53.050 0.126 0.000 0.862 233 N CB 2.292 40.830 38.487 0.085 0.000 1.333 233 N HN 0.359 nan 8.380 nan 0.000 0.523 234 P HA -0.190 nan 4.420 nan 0.000 0.218 234 P C 0.828 178.340 177.300 0.353 0.000 1.154 234 P CA 1.567 64.948 63.100 0.468 0.000 0.872 234 P CB 0.142 32.194 31.700 0.588 0.000 0.790 235 S N -2.285 113.559 115.700 0.239 0.000 2.603 235 S HA -0.040 4.430 4.470 0.000 0.000 0.229 235 S C 1.002 175.670 174.600 0.114 0.000 0.972 235 S CA 0.665 58.968 58.200 0.172 0.000 0.935 235 S CB -0.736 62.532 63.200 0.113 0.000 0.769 235 S HN 0.073 nan 8.310 nan 0.000 0.536 236 D N 0.864 121.321 120.400 0.096 0.000 2.349 236 D HA 0.268 4.908 4.640 0.000 0.000 0.214 236 D C 0.025 176.323 176.300 -0.004 0.000 1.063 236 D CA 0.278 54.305 54.000 0.045 0.000 0.847 236 D CB 0.174 40.999 40.800 0.042 0.000 0.933 236 D HN 0.352 nan 8.370 nan 0.000 0.513 237 M N -0.157 119.419 119.600 -0.040 0.000 2.537 237 M HA 0.274 4.754 4.480 0.000 0.000 0.324 237 M C 0.419 176.560 176.300 -0.264 0.000 1.187 237 M CA -0.900 54.269 55.300 -0.218 0.000 0.993 237 M CB 1.461 33.787 32.600 -0.457 0.000 1.666 237 M HN -0.312 nan 8.290 nan 0.000 0.461 238 S N 1.839 117.367 115.700 -0.287 0.000 2.531 238 S HA 0.171 4.641 4.470 0.000 0.000 0.279 238 S C -0.654 173.630 174.600 -0.527 0.000 1.305 238 S CA -0.148 57.891 58.200 -0.269 0.000 1.058 238 S CB 0.005 63.089 63.200 -0.194 0.000 0.899 238 S HN 0.519 nan 8.310 nan 0.000 0.493 239 H N 2.844 121.765 119.070 -0.247 0.000 2.511 239 H HA 0.472 5.028 4.556 0.000 0.000 0.328 239 H C 0.494 175.522 175.328 -0.500 0.000 1.044 239 H CA -0.429 55.401 56.048 -0.364 0.000 1.212 239 H CB 1.384 31.117 29.762 -0.048 0.000 1.428 239 H HN 0.780 nan 8.280 nan 0.000 0.483 240 G N 2.290 110.457 108.800 -1.055 0.000 2.448 240 G HA2 0.487 4.447 3.960 0.000 0.000 0.324 240 G HA3 0.487 4.447 3.960 0.000 0.000 0.324 240 G C -1.672 172.683 174.900 -0.909 0.000 1.203 240 G CA -0.411 43.998 45.100 -1.152 0.000 0.954 240 G HN 0.418 nan 8.290 nan 0.000 0.480 241 Y N -0.047 120.260 120.300 0.012 0.000 2.421 241 Y HA 0.534 5.084 4.550 0.000 0.000 0.339 241 Y C -0.319 175.745 175.900 0.274 0.000 0.996 241 Y CA -0.863 57.362 58.100 0.209 0.000 1.046 241 Y CB 2.863 41.404 38.460 0.134 0.000 1.226 241 Y HN 0.393 nan 8.280 nan 0.000 0.445 242 V N 2.314 122.507 119.914 0.466 0.000 2.577 242 V HA 0.393 4.513 4.120 0.000 0.000 0.303 242 V C -0.460 175.800 176.094 0.278 0.000 1.042 242 V CA -0.913 61.581 62.300 0.324 0.000 0.872 242 V CB 2.155 34.157 31.823 0.297 0.000 0.998 242 V HN 0.816 nan 8.190 nan 0.000 0.423 243 T N 3.950 118.614 114.554 0.183 0.000 2.729 243 T HA 0.242 4.592 4.350 0.000 0.000 0.296 243 T C 1.042 175.807 174.700 0.108 0.000 0.928 243 T CA -0.061 62.120 62.100 0.135 0.000 1.045 243 T CB 1.162 70.085 68.868 0.091 0.000 0.902 243 T HN 0.725 nan 8.240 nan 0.000 0.500 244 V N 0.963 120.941 119.914 0.107 0.000 3.307 244 V HA 0.470 4.590 4.120 0.000 0.000 0.253 244 V C 0.519 176.632 176.094 0.032 0.000 1.149 244 V CA 0.557 62.903 62.300 0.077 0.000 1.112 244 V CB -0.342 31.537 31.823 0.093 0.000 0.777 244 V HN 0.592 nan 8.190 nan 0.000 0.464 245 K N -0.305 120.110 120.400 0.025 0.000 2.546 245 K HA 0.458 4.778 4.320 0.000 0.000 0.264 245 K C -2.440 174.167 176.600 0.011 0.000 0.937 245 K CA -1.720 54.568 56.287 0.003 0.000 0.833 245 K CB 2.701 35.187 32.500 -0.022 0.000 1.378 245 K HN -0.281 nan 8.250 nan 0.000 0.432 246 P HA -0.245 nan 4.420 nan 0.000 0.222 246 P C 0.390 177.699 177.300 0.015 0.000 1.157 246 P CA 1.537 64.643 63.100 0.009 0.000 0.905 246 P CB 0.283 31.984 31.700 0.001 0.000 0.792 247 R N -1.745 118.761 120.500 0.010 0.000 2.509 247 R HA 0.252 4.592 4.340 0.000 0.000 0.300 247 R C -0.389 175.926 176.300 0.025 0.000 0.985 247 R CA -0.080 56.030 56.100 0.017 0.000 1.092 247 R CB 0.265 30.570 30.300 0.009 0.000 1.237 247 R HN 0.135 nan 8.270 nan 0.000 0.546 248 V N 2.009 121.940 119.914 0.027 0.000 2.357 248 V HA 0.419 4.539 4.120 0.000 0.000 0.284 248 V C 0.220 176.365 176.094 0.085 0.000 1.018 248 V CA -0.768 61.555 62.300 0.038 0.000 0.841 248 V CB 2.200 34.019 31.823 -0.006 0.000 0.991 248 V HN 0.012 nan 8.190 nan 0.000 0.437 249 R N 5.145 125.721 120.500 0.126 0.000 2.476 249 R HA 0.589 4.929 4.340 0.000 0.000 0.305 249 R C -1.519 174.931 176.300 0.250 0.000 0.965 249 R CA -0.655 55.564 56.100 0.197 0.000 0.867 249 R CB 1.498 31.918 30.300 0.200 0.000 1.176 249 R HN 0.663 nan 8.270 nan 0.000 0.447 250 L N 4.597 125.991 121.223 0.286 0.000 2.289 250 L HA 0.359 4.699 4.340 0.000 0.000 0.285 250 L C 0.449 177.537 176.870 0.364 0.000 1.049 250 L CA -0.695 54.315 54.840 0.283 0.000 0.804 250 L CB 1.213 43.364 42.059 0.153 0.000 1.195 250 L HN 0.485 nan 8.230 nan 0.000 0.428 251 H N 4.594 123.776 119.070 0.186 0.000 2.467 251 H HA 0.511 5.068 4.556 0.000 0.000 0.331 251 H C -1.436 173.954 175.328 0.104 0.000 1.120 251 H CA -0.494 55.522 56.048 -0.052 0.000 1.270 251 H CB 1.659 31.368 29.762 -0.089 0.000 1.466 251 H HN 0.491 nan 8.280 nan 0.000 0.504 252 F N 1.972 121.359 119.950 -0.939 0.000 2.645 252 F HA 0.532 5.059 4.527 0.000 0.000 0.310 252 F C -2.095 173.172 175.800 -0.888 0.000 1.102 252 F CA -1.062 56.500 58.000 -0.729 0.000 0.952 252 F CB 0.521 39.382 39.000 -0.232 0.000 1.326 252 F HN 0.181 nan 8.300 nan 0.000 0.456 253 V N 1.306 120.827 119.914 -0.656 0.000 2.547 253 V HA 0.533 4.653 4.120 0.000 0.000 0.299 253 V C -0.796 175.136 176.094 -0.270 0.000 1.040 253 V CA -0.528 61.323 62.300 -0.747 0.000 0.913 253 V CB 1.607 32.786 31.823 -1.074 0.000 0.992 253 V HN 0.888 nan 8.190 nan 0.000 0.449 254 E N 3.156 123.195 120.200 -0.268 0.000 2.256 254 E HA 0.702 5.052 4.350 0.000 0.000 0.268 254 E C -2.017 174.524 176.600 -0.097 0.000 0.877 254 E CA -0.667 55.700 56.400 -0.055 0.000 0.757 254 E CB 2.155 31.893 29.700 0.062 0.000 1.183 254 E HN 0.486 nan 8.360 nan 0.000 0.418 255 L N 3.634 124.827 121.223 -0.050 0.000 2.526 255 L HA 0.751 5.091 4.340 0.000 0.000 0.263 255 L C -0.615 176.245 176.870 -0.016 0.000 0.943 255 L CA 0.702 55.517 54.840 -0.042 0.000 0.859 255 L CB 1.948 43.982 42.059 -0.042 0.000 1.313 255 L HN 0.710 nan 8.230 nan 0.000 0.406 256 G N 2.385 111.175 108.800 -0.016 0.000 2.619 256 G HA2 0.279 4.239 3.960 0.000 0.000 0.686 256 G HA3 0.279 4.239 3.960 0.000 0.000 0.686 256 G C -0.995 173.894 174.900 -0.019 0.000 1.256 256 G CA -0.380 44.713 45.100 -0.011 0.000 0.826 256 G HN 1.332 nan 8.290 nan 0.000 0.619 257 S N -0.376 115.304 115.700 -0.033 0.000 2.648 257 S HA 1.108 5.578 4.470 0.000 0.000 0.305 257 S C 0.674 175.230 174.600 -0.073 0.000 1.094 257 S CA 0.431 58.604 58.200 -0.045 0.000 0.983 257 S CB 1.989 65.160 63.200 -0.048 0.000 1.101 257 S HN 3.018 nan 8.310 nan 0.000 0.514 258 G N 0.515 109.268 108.800 -0.079 0.000 2.362 258 G HA2 0.173 4.133 3.960 0.000 0.000 0.517 258 G HA3 0.173 4.133 3.960 0.000 0.000 0.517 258 G C -3.442 171.421 174.900 -0.062 0.000 1.256 258 G CA -0.873 44.155 45.100 -0.120 0.000 1.027 258 G HN 0.779 nan 8.290 nan 0.000 0.491 259 P HA 0.481 nan 4.420 nan 0.000 0.267 259 P C 0.144 177.485 177.300 0.068 0.000 1.200 259 P CA 0.685 63.806 63.100 0.035 0.000 0.772 259 P CB 0.752 32.512 31.700 0.100 0.000 0.855 260 A N 2.791 125.607 122.820 -0.006 0.000 2.409 260 A HA 0.429 4.749 4.320 0.000 0.000 0.262 260 A C -0.337 177.179 177.584 -0.112 0.000 1.113 260 A CA -0.175 51.825 52.037 -0.062 0.000 0.790 260 A CB -0.013 18.922 19.000 -0.108 0.000 1.046 260 A HN 0.373 nan 8.150 nan 0.000 0.496 261 V N 2.785 122.615 119.914 -0.140 0.000 2.443 261 V HA 0.287 4.407 4.120 0.000 0.000 0.293 261 V C -0.298 175.613 176.094 -0.304 0.000 1.021 261 V CA -0.669 61.496 62.300 -0.224 0.000 0.848 261 V CB 1.212 32.917 31.823 -0.197 0.000 0.998 261 V HN 1.010 nan 8.190 nan 0.000 0.424 262 C N 7.585 126.612 119.300 -0.454 0.000 2.255 262 C HA 0.670 5.130 4.460 0.000 0.000 0.326 262 C C -0.106 174.637 174.990 -0.411 0.000 1.258 262 C CA -0.575 58.160 59.018 -0.472 0.000 1.676 262 C CB -0.847 26.432 27.740 -0.767 0.000 2.314 262 C HN 0.828 nan 8.230 nan 0.000 0.509 263 L N 6.280 127.235 121.223 -0.447 0.000 2.282 263 L HA 0.479 4.819 4.340 0.000 0.000 0.288 263 L C -0.335 176.349 176.870 -0.309 0.000 1.033 263 L CA -0.266 54.121 54.840 -0.754 0.000 0.807 263 L CB 0.908 42.051 42.059 -1.526 0.000 1.209 263 L HN 0.614 nan 8.230 nan 0.000 0.423 264 C N 2.200 121.518 119.300 0.030 0.000 2.321 264 C HA 0.415 4.875 4.460 0.000 0.000 0.323 264 C C 0.339 175.686 174.990 0.595 0.000 1.191 264 C CA -1.019 58.177 59.018 0.296 0.000 1.455 264 C CB -0.448 27.419 27.740 0.212 0.000 2.083 264 C HN 0.845 nan 8.230 nan 0.000 0.442 265 H N 0.850 120.312 119.070 0.652 0.000 2.639 265 H HA 0.677 5.233 4.556 0.000 0.000 0.373 265 H C 0.610 176.031 175.328 0.155 0.000 1.372 265 H CA 0.385 56.648 56.048 0.357 0.000 1.448 265 H CB 0.446 30.299 29.762 0.152 0.000 1.544 265 H HN 0.592 nan 8.280 nan 0.000 0.615 266 G N -0.756 108.239 108.800 0.325 0.000 3.039 266 G HA2 0.332 4.292 3.960 0.000 0.000 0.159 266 G HA3 0.332 4.292 3.960 0.000 0.000 0.159 266 G C -1.381 173.778 174.900 0.432 0.000 1.284 266 G CA -0.902 44.353 45.100 0.259 0.000 0.996 266 G HN 0.613 nan 8.290 nan 0.000 0.592 267 F N 2.063 122.299 119.950 0.477 0.000 2.420 267 F HA 0.621 5.148 4.527 0.000 0.000 0.342 267 F C -2.052 174.237 175.800 0.814 0.000 1.113 267 F CA -2.543 55.853 58.000 0.661 0.000 1.059 267 F CB 2.453 41.913 39.000 0.765 0.000 1.128 267 F HN 0.060 nan 8.300 nan 0.000 0.475 268 P HA 0.325 nan 4.420 nan 0.000 0.224 268 P C -1.319 176.343 177.300 0.603 0.000 1.784 268 P CA -0.131 62.968 63.100 -0.002 0.000 1.198 268 P CB 1.056 32.413 31.700 -0.571 0.000 1.654 269 E N 0.565 121.112 120.200 0.579 0.000 2.762 269 E HA 0.724 5.074 4.350 0.000 0.000 0.193 269 E C -0.531 176.010 176.600 -0.098 0.000 0.700 269 E CA -0.963 55.664 56.400 0.378 0.000 1.196 269 E CB 1.003 30.859 29.700 0.261 0.000 1.804 269 E HN 0.269 nan 8.360 nan 0.000 0.381 270 S N -1.115 114.222 115.700 -0.606 0.000 2.615 270 S HA 0.068 4.538 4.470 0.000 0.000 0.268 270 S C -0.393 174.013 174.600 -0.323 0.000 1.146 270 S CA -0.620 57.221 58.200 -0.599 0.000 0.818 270 S CB 0.155 63.235 63.200 -0.200 0.000 1.111 270 S HN 0.822 nan 8.310 nan 0.000 0.465 271 W N 1.761 123.131 121.300 0.116 0.000 2.325 271 W HA -0.213 4.447 4.660 -0.000 0.000 0.299 271 W C 1.149 177.831 176.519 0.272 0.000 1.215 271 W CA 1.604 59.159 57.345 0.349 0.000 1.244 271 W CB -1.042 28.603 29.460 0.308 0.000 1.140 271 W HN 0.838 nan 8.180 nan 0.000 0.523 272 Y N 2.836 122.544 120.300 -0.986 0.000 2.403 272 Y HA -0.176 4.374 4.550 0.000 0.000 0.291 272 Y C 2.704 178.251 175.900 -0.590 0.000 1.143 272 Y CA 2.165 59.485 58.100 -1.300 0.000 1.257 272 Y CB -0.677 36.774 38.460 -1.681 0.000 0.984 272 Y HN -0.106 nan 8.280 nan 0.000 0.550 273 S N -1.030 114.476 115.700 -0.323 0.000 2.469 273 S HA -0.204 4.266 4.470 0.000 0.000 0.238 273 S C 0.860 175.190 174.600 -0.450 0.000 0.998 273 S CA 1.234 59.218 58.200 -0.360 0.000 0.957 273 S CB -0.533 62.452 63.200 -0.359 0.000 0.764 273 S HN 0.677 nan 8.310 nan 0.000 0.514 274 W N 2.396 123.641 121.300 -0.091 0.000 3.388 274 W HA 0.199 4.859 4.660 0.000 0.000 0.324 274 W C 1.855 178.309 176.519 -0.108 0.000 1.250 274 W CA -0.818 56.508 57.345 -0.031 0.000 1.809 274 W CB -0.105 29.404 29.460 0.082 0.000 1.083 274 W HN 0.255 nan 8.180 nan 0.000 0.685 275 R N -0.446 119.930 120.500 -0.207 0.000 2.139 275 R HA -0.235 4.105 4.340 0.000 0.000 0.243 275 R C 0.937 177.036 176.300 -0.336 0.000 1.145 275 R CA 1.528 57.392 56.100 -0.393 0.000 0.976 275 R CB -1.223 28.515 30.300 -0.937 0.000 0.866 275 R HN 0.250 nan 8.270 nan 0.000 0.449 276 Y N 0.914 121.170 120.300 -0.074 0.000 2.475 276 Y HA 0.045 4.595 4.550 -0.000 0.000 0.289 276 Y C 2.186 178.105 175.900 0.031 0.000 1.121 276 Y CA 0.716 58.795 58.100 -0.034 0.000 1.257 276 Y CB 0.112 38.537 38.460 -0.059 0.000 1.026 276 Y HN 0.092 nan 8.280 nan 0.000 0.555 277 Q N -0.308 119.624 119.800 0.219 0.000 2.259 277 Q HA 0.058 4.398 4.340 0.000 0.000 0.201 277 Q C 2.122 178.197 176.000 0.125 0.000 0.938 277 Q CA 0.739 56.659 55.803 0.194 0.000 0.872 277 Q CB -0.212 28.700 28.738 0.291 0.000 0.971 277 Q HN 0.438 nan 8.270 nan 0.000 0.494 278 I N 1.831 122.476 120.570 0.126 0.000 2.087 278 I HA -0.278 3.892 4.170 0.000 0.000 0.240 278 I C -0.738 175.412 176.117 0.055 0.000 1.054 278 I CA 1.592 62.941 61.300 0.080 0.000 1.311 278 I CB -1.261 36.802 38.000 0.105 0.000 1.024 278 I HN 0.224 nan 8.210 nan 0.000 0.402 279 P HA -0.120 nan 4.420 nan 0.000 0.217 279 P C 1.409 178.742 177.300 0.055 0.000 1.151 279 P CA 1.954 65.079 63.100 0.043 0.000 0.828 279 P CB -0.010 31.711 31.700 0.035 0.000 0.788 280 A N 0.477 123.340 122.820 0.071 0.000 1.902 280 A HA -0.124 4.196 4.320 0.000 0.000 0.217 280 A C 2.453 180.089 177.584 0.087 0.000 1.181 280 A CA 1.371 53.453 52.037 0.076 0.000 0.623 280 A CB -1.583 17.468 19.000 0.085 0.000 0.818 280 A HN 0.108 nan 8.150 nan 0.000 0.443 281 L N -0.976 120.298 121.223 0.084 0.000 2.093 281 L HA -0.161 4.179 4.340 0.000 0.000 0.208 281 L C 3.119 180.085 176.870 0.160 0.000 1.085 281 L CA 0.976 55.881 54.840 0.108 0.000 0.755 281 L CB -0.651 41.426 42.059 0.030 0.000 0.904 281 L HN 0.459 nan 8.230 nan 0.000 0.435 282 A N -0.127 122.749 122.820 0.093 0.000 1.877 282 A HA -0.299 4.021 4.320 0.000 0.000 0.216 282 A C 2.264 179.877 177.584 0.050 0.000 1.186 282 A CA 1.921 53.998 52.037 0.066 0.000 0.620 282 A CB -0.667 18.352 19.000 0.031 0.000 0.822 282 A HN 0.502 nan 8.150 nan 0.000 0.443 283 Q N -0.455 119.375 119.800 0.049 0.000 2.181 283 Q HA -0.100 4.240 4.340 0.000 0.000 0.205 283 Q C 1.784 177.806 176.000 0.037 0.000 0.980 283 Q CA 1.444 57.268 55.803 0.034 0.000 0.862 283 Q CB -0.322 28.438 28.738 0.037 0.000 0.905 283 Q HN 0.584 nan 8.270 nan 0.000 0.429 284 A N -0.250 122.622 122.820 0.087 0.000 2.235 284 A HA 0.288 4.608 4.320 0.000 0.000 0.208 284 A C 1.249 178.825 177.584 -0.013 0.000 1.172 284 A CA 0.749 52.852 52.037 0.109 0.000 0.786 284 A CB -0.368 18.771 19.000 0.233 0.000 0.804 284 A HN 0.654 nan 8.150 nan 0.000 0.479 285 G N -2.170 106.573 108.800 -0.095 0.000 2.167 285 G HA2 -0.208 3.752 3.960 0.000 0.000 0.194 285 G HA3 -0.208 3.752 3.960 0.000 0.000 0.194 285 G C -0.353 174.203 174.900 -0.573 0.000 1.027 285 G CA 0.015 44.927 45.100 -0.313 0.000 0.717 285 G HN 0.422 nan 8.290 nan 0.000 0.501 286 Y N -0.980 119.298 120.300 -0.038 0.000 2.524 286 Y HA 0.681 5.231 4.550 -0.000 0.000 0.344 286 Y C 0.638 176.506 175.900 -0.053 0.000 1.012 286 Y CA -1.204 56.866 58.100 -0.050 0.000 1.068 286 Y CB 1.408 39.835 38.460 -0.054 0.000 1.249 286 Y HN 0.161 nan 8.280 nan 0.000 0.468 287 R N 2.395 122.948 120.500 0.089 0.000 2.205 287 R HA 0.540 4.880 4.340 0.000 0.000 0.342 287 R C -1.852 174.452 176.300 0.006 0.000 1.058 287 R CA -0.302 55.812 56.100 0.023 0.000 0.904 287 R CB 0.216 30.511 30.300 -0.009 0.000 1.089 287 R HN 0.561 nan 8.270 nan 0.000 0.471 288 V N 7.118 127.030 119.914 -0.004 0.000 2.407 288 V HA 0.289 4.409 4.120 0.000 0.000 0.278 288 V C 0.088 176.156 176.094 -0.043 0.000 1.037 288 V CA -0.670 61.603 62.300 -0.046 0.000 0.900 288 V CB 1.337 33.137 31.823 -0.039 0.000 0.983 288 V HN 0.637 nan 8.190 nan 0.000 0.459 289 L N 4.649 125.822 121.223 -0.084 0.000 2.295 289 L HA 0.774 5.114 4.340 0.000 0.000 0.281 289 L C 0.258 177.086 176.870 -0.070 0.000 1.018 289 L CA -0.557 54.270 54.840 -0.021 0.000 0.841 289 L CB 1.342 43.327 42.059 -0.123 0.000 1.218 289 L HN 0.654 nan 8.230 nan 0.000 0.424 290 A N 5.676 128.495 122.820 -0.001 0.000 2.253 290 A HA 0.725 5.045 4.320 0.000 0.000 0.316 290 A C 0.195 177.879 177.584 0.166 0.000 1.327 290 A CA -0.617 51.444 52.037 0.040 0.000 0.917 290 A CB 0.528 19.641 19.000 0.188 0.000 1.162 290 A HN 0.617 nan 8.150 nan 0.000 0.535 291 M N 1.581 121.282 119.600 0.169 0.000 2.242 291 M HA 0.222 4.702 4.480 0.000 0.000 0.344 291 M C -0.579 176.003 176.300 0.470 0.000 1.140 291 M CA -0.252 55.167 55.300 0.199 0.000 1.160 291 M CB 0.187 32.812 32.600 0.042 0.000 1.491 291 M HN 0.486 nan 8.290 nan 0.000 0.459 292 D N 2.772 123.451 120.400 0.466 0.000 2.295 292 D HA 0.308 4.948 4.640 0.000 0.000 0.248 292 D C 0.149 176.725 176.300 0.460 0.000 1.154 292 D CA -0.120 54.244 54.000 0.606 0.000 0.857 292 D CB 0.864 42.041 40.800 0.628 0.000 1.117 292 D HN 0.295 nan 8.370 nan 0.000 0.468 293 M N 1.020 120.889 119.600 0.448 0.000 2.198 293 M HA 0.083 4.563 4.480 0.000 0.000 0.315 293 M C 0.787 177.438 176.300 0.585 0.000 1.134 293 M CA -0.139 55.356 55.300 0.325 0.000 1.171 293 M CB 0.040 32.657 32.600 0.028 0.000 1.413 293 M HN 0.160 nan 8.290 nan 0.000 0.467 294 K N 0.441 121.170 120.400 0.547 0.000 2.491 294 K HA 0.143 4.463 4.320 0.000 0.000 0.279 294 K C 0.786 177.854 176.600 0.779 0.000 1.026 294 K CA 1.187 57.751 56.287 0.461 0.000 1.070 294 K CB -0.113 32.477 32.500 0.149 0.000 0.887 294 K HN 0.895 nan 8.250 nan 0.000 0.481 295 G N 3.028 112.159 108.800 0.551 0.000 2.179 295 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 295 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 295 G C -0.816 174.083 174.900 -0.000 0.000 0.990 295 G CA -0.195 45.140 45.100 0.392 0.000 0.646 295 G HN 0.582 nan 8.290 nan 0.000 0.517 296 Y N -0.147 120.256 120.300 0.172 0.000 2.499 296 Y HA 0.542 5.092 4.550 0.000 0.000 0.347 296 Y C 1.349 177.242 175.900 -0.013 0.000 0.987 296 Y CA 0.376 58.472 58.100 -0.007 0.000 1.044 296 Y CB 1.739 40.303 38.460 0.173 0.000 1.245 296 Y HN 0.998 nan 8.280 nan 0.000 0.461 297 G N 1.740 110.516 108.800 -0.041 0.000 2.651 297 G HA2 -0.368 3.592 3.960 0.000 0.000 0.315 297 G HA3 -0.368 3.592 3.960 0.000 0.000 0.315 297 G C 0.732 175.635 174.900 0.006 0.000 1.258 297 G CA 0.922 46.011 45.100 -0.018 0.000 1.002 297 G HN 0.747 nan 8.290 nan 0.000 0.551 298 E N 0.921 121.140 120.200 0.031 0.000 2.479 298 E HA 0.287 4.637 4.350 0.000 0.000 0.193 298 E C 0.864 177.570 176.600 0.176 0.000 1.049 298 E CA 0.242 56.644 56.400 0.003 0.000 0.870 298 E CB 0.226 29.772 29.700 -0.257 0.000 0.944 298 E HN 0.260 nan 8.360 nan 0.000 0.492 299 S N 0.716 116.562 115.700 0.243 0.000 2.617 299 S HA 0.170 4.640 4.470 0.000 0.000 0.269 299 S C 0.261 174.978 174.600 0.194 0.000 1.292 299 S CA -0.549 57.813 58.200 0.270 0.000 1.010 299 S CB 1.405 64.794 63.200 0.315 0.000 0.944 299 S HN 0.025 nan 8.310 nan 0.000 0.536 300 S N 1.591 117.395 115.700 0.173 0.000 2.558 300 S HA 0.305 4.775 4.470 0.000 0.000 0.288 300 S C 0.188 174.874 174.600 0.143 0.000 1.318 300 S CA -0.381 57.894 58.200 0.124 0.000 1.056 300 S CB 0.395 63.648 63.200 0.089 0.000 0.853 300 S HN 0.799 nan 8.310 nan 0.000 0.505 301 A N 4.817 127.715 122.820 0.129 0.000 2.978 301 A HA 0.491 4.811 4.320 0.000 0.000 0.341 301 A C -2.345 175.345 177.584 0.177 0.000 1.105 301 A CA -1.471 50.681 52.037 0.191 0.000 0.819 301 A CB 0.020 19.090 19.000 0.116 0.000 1.080 301 A HN 0.565 nan 8.150 nan 0.000 0.476 302 P HA 0.169 nan 4.420 nan 0.000 0.269 302 P C -2.134 175.298 177.300 0.220 0.000 1.209 302 P CA -0.838 62.339 63.100 0.129 0.000 0.776 302 P CB 0.852 32.574 31.700 0.037 0.000 0.876 303 P HA 0.028 nan 4.420 nan 0.000 0.231 303 P C 0.015 177.387 177.300 0.119 0.000 1.168 303 P CA 0.717 63.882 63.100 0.108 0.000 0.779 303 P CB 0.432 32.168 31.700 0.060 0.000 0.844 304 E N -0.168 120.111 120.200 0.132 0.000 2.344 304 E HA 0.126 4.476 4.350 0.000 0.000 0.270 304 E C 1.399 178.099 176.600 0.167 0.000 1.021 304 E CA -0.096 56.364 56.400 0.101 0.000 0.887 304 E CB 0.433 30.162 29.700 0.049 0.000 0.997 304 E HN 0.039 nan 8.360 nan 0.000 0.429 305 I N 2.324 122.951 120.570 0.096 0.000 2.163 305 I HA -0.324 3.846 4.170 0.000 0.000 0.243 305 I C 1.408 177.585 176.117 0.101 0.000 1.085 305 I CA 1.335 62.687 61.300 0.088 0.000 1.347 305 I CB -0.074 37.945 38.000 0.031 0.000 1.044 305 I HN 0.545 nan 8.210 nan 0.000 0.408 306 E N 0.543 120.763 120.200 0.033 0.000 2.409 306 E HA -0.167 4.183 4.350 0.000 0.000 0.198 306 E C 1.791 178.335 176.600 -0.093 0.000 1.024 306 E CA 0.532 56.912 56.400 -0.033 0.000 0.861 306 E CB -0.156 29.515 29.700 -0.048 0.000 0.788 306 E HN 0.372 nan 8.360 nan 0.000 0.521 307 E N -0.520 119.633 120.200 -0.080 0.000 2.418 307 E HA -0.101 4.249 4.350 0.000 0.000 0.197 307 E C 0.292 176.547 176.600 -0.574 0.000 1.026 307 E CA 0.692 56.904 56.400 -0.313 0.000 0.862 307 E CB 0.108 29.580 29.700 -0.381 0.000 0.799 307 E HN 0.501 nan 8.360 nan 0.000 0.518 308 Y N -0.403 119.717 120.300 -0.300 0.000 2.660 308 Y HA 0.116 4.666 4.550 0.000 0.000 0.254 308 Y C 0.902 176.482 175.900 -0.533 0.000 1.176 308 Y CA -0.984 56.805 58.100 -0.519 0.000 1.195 308 Y CB -0.246 37.889 38.460 -0.541 0.000 1.190 308 Y HN -0.009 nan 8.280 nan 0.000 0.535 309 C N -1.121 118.012 119.300 -0.278 0.000 2.604 309 C HA 0.253 4.713 4.460 0.000 0.000 0.396 309 C C 2.074 176.835 174.990 -0.382 0.000 1.282 309 C CA -0.807 58.047 59.018 -0.273 0.000 2.292 309 C CB 0.546 28.150 27.740 -0.226 0.000 2.633 309 C HN 0.622 nan 8.230 nan 0.000 0.620 310 M N 1.087 120.502 119.600 -0.310 0.000 2.159 310 M HA -0.083 4.397 4.480 0.000 0.000 0.263 310 M C 2.253 178.160 176.300 -0.656 0.000 1.063 310 M CA 1.981 57.113 55.300 -0.280 0.000 1.110 310 M CB -1.172 31.451 32.600 0.039 0.000 1.374 310 M HN 0.978 nan 8.290 nan 0.000 0.411 311 E N -1.046 118.398 120.200 -1.260 0.000 2.085 311 E HA -0.187 4.163 4.350 0.000 0.000 0.194 311 E C 1.724 177.854 176.600 -0.784 0.000 0.994 311 E CA 1.726 57.057 56.400 -1.781 0.000 0.801 311 E CB -0.018 28.530 29.700 -1.919 0.000 0.743 311 E HN 0.389 nan 8.360 nan 0.000 0.453 312 V N 0.918 120.491 119.914 -0.569 0.000 2.407 312 V HA -0.211 3.909 4.120 0.000 0.000 0.245 312 V C 2.379 178.278 176.094 -0.325 0.000 1.041 312 V CA 1.268 63.338 62.300 -0.385 0.000 1.040 312 V CB -0.324 31.290 31.823 -0.348 0.000 0.671 312 V HN 0.313 nan 8.190 nan 0.000 0.455 313 L N -0.970 120.039 121.223 -0.357 0.000 2.083 313 L HA -0.219 4.121 4.340 0.000 0.000 0.209 313 L C 2.625 179.400 176.870 -0.158 0.000 1.083 313 L CA 1.430 56.103 54.840 -0.277 0.000 0.752 313 L CB -0.785 41.053 42.059 -0.369 0.000 0.899 313 L HN 0.371 nan 8.230 nan 0.000 0.433 314 C N 0.099 119.315 119.300 -0.141 0.000 2.453 314 C HA -0.143 4.317 4.460 0.000 0.000 0.277 314 C C 2.819 177.689 174.990 -0.200 0.000 1.262 314 C CA 0.767 59.759 59.018 -0.044 0.000 1.718 314 C CB -0.600 27.284 27.740 0.240 0.000 2.031 314 C HN 0.434 nan 8.230 nan 0.000 0.480 315 K N 0.534 120.806 120.400 -0.214 0.000 2.147 315 K HA -0.167 4.153 4.320 0.000 0.000 0.205 315 K C 1.837 178.335 176.600 -0.170 0.000 1.049 315 K CA 1.335 57.478 56.287 -0.239 0.000 0.936 315 K CB -0.215 32.199 32.500 -0.144 0.000 0.722 315 K HN 0.607 nan 8.250 nan 0.000 0.446 316 E N 0.108 120.229 120.200 -0.132 0.000 2.106 316 E HA -0.117 4.233 4.350 0.000 0.000 0.192 316 E C 1.927 178.528 176.600 0.002 0.000 0.984 316 E CA 0.858 57.219 56.400 -0.063 0.000 0.806 316 E CB 0.080 29.732 29.700 -0.080 0.000 0.750 316 E HN 0.203 nan 8.360 nan 0.000 0.458 317 M N 0.234 119.817 119.600 -0.028 0.000 2.229 317 M HA -0.095 4.385 4.480 0.000 0.000 0.264 317 M C 2.308 178.676 176.300 0.114 0.000 1.063 317 M CA 0.894 56.231 55.300 0.061 0.000 1.114 317 M CB -0.545 32.073 32.600 0.030 0.000 1.387 317 M HN 0.037 nan 8.290 nan 0.000 0.420 318 V N 0.124 119.994 119.914 -0.074 0.000 2.307 318 V HA -0.224 3.896 4.120 0.000 0.000 0.245 318 V C 2.350 178.444 176.094 -0.000 0.000 1.045 318 V CA 2.079 64.318 62.300 -0.101 0.000 1.024 318 V CB -1.151 30.464 31.823 -0.346 0.000 0.651 318 V HN 0.439 nan 8.190 nan 0.000 0.449 319 T N 0.125 114.682 114.554 0.005 0.000 2.788 319 T HA -0.180 4.170 4.350 0.000 0.000 0.268 319 T C 1.666 176.410 174.700 0.073 0.000 1.044 319 T CA 1.728 63.845 62.100 0.029 0.000 1.139 319 T CB -0.408 68.474 68.868 0.022 0.000 0.867 319 T HN 0.440 nan 8.240 nan 0.000 0.454 320 F N 1.990 121.924 119.950 -0.027 0.000 2.095 320 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 320 F C 1.877 177.647 175.800 -0.050 0.000 1.104 320 F CA 1.253 59.234 58.000 -0.031 0.000 1.232 320 F CB -0.496 38.488 39.000 -0.027 0.000 0.987 320 F HN 0.048 nan 8.300 nan 0.000 0.475 321 L N -0.185 121.048 121.223 0.018 0.000 2.083 321 L HA -0.217 4.123 4.340 0.000 0.000 0.209 321 L C 2.149 178.950 176.870 -0.115 0.000 1.083 321 L CA 1.313 56.104 54.840 -0.083 0.000 0.752 321 L CB -0.900 41.207 42.059 0.080 0.000 0.899 321 L HN 0.106 nan 8.230 nan 0.000 0.433 322 D N 0.224 120.588 120.400 -0.061 0.000 2.097 322 D HA -0.146 4.494 4.640 0.000 0.000 0.195 322 D C 2.179 178.431 176.300 -0.079 0.000 0.989 322 D CA 1.078 55.049 54.000 -0.049 0.000 0.827 322 D CB -0.078 40.711 40.800 -0.019 0.000 0.966 322 D HN 0.195 nan 8.370 nan 0.000 0.456 323 K N 0.353 120.688 120.400 -0.108 0.000 2.217 323 K HA 0.020 4.340 4.320 0.000 0.000 0.202 323 K C 2.210 178.713 176.600 -0.160 0.000 1.051 323 K CA 0.129 56.352 56.287 -0.108 0.000 0.952 323 K CB -0.159 32.292 32.500 -0.081 0.000 0.736 323 K HN 0.258 nan 8.250 nan 0.000 0.453 324 L N 0.103 121.159 121.223 -0.277 0.000 2.418 324 L HA 0.016 4.356 4.340 0.000 0.000 0.218 324 L C 0.811 177.582 176.870 -0.165 0.000 1.125 324 L CA 0.575 55.247 54.840 -0.280 0.000 0.835 324 L CB -0.249 41.514 42.059 -0.494 0.000 0.953 324 L HN 0.426 nan 8.230 nan 0.000 0.454 325 G N 0.761 109.484 108.800 -0.128 0.000 2.160 325 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 325 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 325 G C -0.062 174.796 174.900 -0.070 0.000 1.022 325 G CA -0.192 44.862 45.100 -0.077 0.000 0.741 325 G HN 0.229 nan 8.290 nan 0.000 0.508 326 L N 1.103 122.275 121.223 -0.084 0.000 2.272 326 L HA 0.469 4.809 4.340 0.000 0.000 0.289 326 L C 1.821 178.682 176.870 -0.015 0.000 1.032 326 L CA -0.170 54.635 54.840 -0.058 0.000 0.810 326 L CB 1.601 43.608 42.059 -0.087 0.000 1.205 326 L HN 0.284 nan 8.230 nan 0.000 0.422 327 S N 1.797 117.498 115.700 0.002 0.000 2.387 327 S HA 0.022 4.492 4.470 0.000 0.000 0.226 327 S C 0.624 175.260 174.600 0.059 0.000 1.026 327 S CA 0.364 58.581 58.200 0.028 0.000 0.972 327 S CB 0.094 63.308 63.200 0.023 0.000 0.814 327 S HN 0.724 nan 8.310 nan 0.000 0.477 328 Q N -0.432 119.400 119.800 0.054 0.000 2.456 328 Q HA 0.789 5.129 4.340 0.000 0.000 0.284 328 Q C -1.548 174.486 176.000 0.056 0.000 1.061 328 Q CA -0.732 55.126 55.803 0.091 0.000 0.799 328 Q CB 2.499 31.285 28.738 0.079 0.000 1.445 328 Q HN 0.430 nan 8.270 nan 0.000 0.411 329 A N 0.690 123.564 122.820 0.091 0.000 2.556 329 A HA 0.682 5.002 4.320 0.000 0.000 0.294 329 A C -1.165 176.396 177.584 -0.037 0.000 1.091 329 A CA -0.525 51.460 52.037 -0.087 0.000 0.704 329 A CB 1.486 20.262 19.000 -0.374 0.000 1.300 329 A HN 0.374 nan 8.150 nan 0.000 0.406 330 V N 1.197 121.041 119.914 -0.117 0.000 2.555 330 V HA 0.305 4.425 4.120 0.000 0.000 0.286 330 V C -0.843 175.135 176.094 -0.195 0.000 1.044 330 V CA 0.496 62.774 62.300 -0.036 0.000 1.026 330 V CB 0.072 31.860 31.823 -0.059 0.000 0.981 330 V HN 0.582 nan 8.190 nan 0.000 0.480 331 F N 5.361 125.314 119.950 0.005 0.000 2.427 331 F HA 0.611 5.138 4.527 -0.000 0.000 0.346 331 F C 0.245 175.991 175.800 -0.091 0.000 1.120 331 F CA -0.483 57.488 58.000 -0.048 0.000 1.033 331 F CB 1.300 40.281 39.000 -0.031 0.000 1.126 331 F HN 0.232 nan 8.300 nan 0.000 0.462 332 I N 3.047 123.598 120.570 -0.032 0.000 2.418 332 I HA 0.603 4.773 4.170 0.000 0.000 0.287 332 I C 0.156 176.246 176.117 -0.044 0.000 1.008 332 I CA -0.472 60.770 61.300 -0.097 0.000 1.104 332 I CB 1.673 39.556 38.000 -0.195 0.000 1.264 332 I HN 0.683 nan 8.210 nan 0.000 0.438 333 G N 4.168 113.006 108.800 0.064 0.000 2.569 333 G HA2 0.503 4.463 3.960 0.000 0.000 0.300 333 G HA3 0.503 4.463 3.960 0.000 0.000 0.300 333 G C -1.869 173.250 174.900 0.365 0.000 1.269 333 G CA -0.353 44.902 45.100 0.258 0.000 0.959 333 G HN 0.665 nan 8.290 nan 0.000 0.478 334 H N 0.153 119.404 119.070 0.302 0.000 2.771 334 H HA 0.426 4.982 4.556 -0.000 0.000 0.361 334 H C 0.184 175.587 175.328 0.124 0.000 1.108 334 H CA 0.396 56.528 56.048 0.140 0.000 1.201 334 H CB 2.431 32.194 29.762 0.001 0.000 1.681 334 H HN 0.788 nan 8.280 nan 0.000 0.534 335 D N 2.504 122.633 120.400 -0.452 0.000 3.798 335 D HA -0.337 4.303 4.640 0.000 0.000 0.150 335 D C 0.824 177.104 176.300 -0.035 0.000 0.953 335 D CA 2.374 56.179 54.000 -0.326 0.000 1.089 335 D CB -1.152 39.410 40.800 -0.396 0.000 0.535 335 D HN 0.666 nan 8.370 nan 0.000 0.563 336 W N 0.215 121.542 121.300 0.046 0.000 2.342 336 W HA 0.020 4.680 4.660 -0.000 0.000 0.297 336 W C 2.552 179.184 176.519 0.189 0.000 1.213 336 W CA 1.307 58.725 57.345 0.121 0.000 1.251 336 W CB -0.685 28.769 29.460 -0.009 0.000 1.136 336 W HN 0.437 nan 8.180 nan 0.000 0.526 337 G N -0.253 108.731 108.800 0.306 0.000 2.448 337 G HA2 -0.173 3.787 3.960 0.000 0.000 0.219 337 G HA3 -0.173 3.787 3.960 0.000 0.000 0.219 337 G C 1.687 176.736 174.900 0.249 0.000 1.127 337 G CA 1.051 46.321 45.100 0.283 0.000 0.766 337 G HN 0.410 nan 8.290 nan 0.000 0.552 338 G N 0.678 109.588 108.800 0.183 0.000 2.402 338 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 338 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 338 G C 1.728 176.703 174.900 0.124 0.000 1.162 338 G CA 1.154 46.296 45.100 0.070 0.000 0.777 338 G HN 0.413 nan 8.290 nan 0.000 0.539 339 M N 0.229 120.005 119.600 0.295 0.000 2.108 339 M HA 0.047 4.527 4.480 0.000 0.000 0.261 339 M C 2.210 178.825 176.300 0.525 0.000 1.066 339 M CA 1.107 56.672 55.300 0.442 0.000 1.107 339 M CB -0.219 32.654 32.600 0.454 0.000 1.356 339 M HN 0.170 nan 8.290 nan 0.000 0.406 340 L N 0.233 121.770 121.223 0.523 0.000 2.042 340 L HA -0.110 4.230 4.340 0.000 0.000 0.210 340 L C 2.437 179.484 176.870 0.295 0.000 1.076 340 L CA 2.365 57.495 54.840 0.483 0.000 0.749 340 L CB -1.294 41.044 42.059 0.465 0.000 0.893 340 L HN 0.457 nan 8.230 nan 0.000 0.432 341 V N -3.395 116.592 119.914 0.123 0.000 2.427 341 V HA -0.237 3.883 4.120 0.000 0.000 0.248 341 V C 2.282 178.317 176.094 -0.099 0.000 1.051 341 V CA 1.313 63.577 62.300 -0.061 0.000 1.048 341 V CB -1.359 30.399 31.823 -0.109 0.000 0.666 341 V HN 0.465 nan 8.190 nan 0.000 0.456 342 W N -0.404 120.893 121.300 -0.005 0.000 2.335 342 W HA -0.101 4.559 4.660 -0.000 0.000 0.311 342 W C 2.565 178.918 176.519 -0.277 0.000 1.213 342 W CA 1.475 58.682 57.345 -0.229 0.000 1.274 342 W CB -0.647 28.656 29.460 -0.262 0.000 1.148 342 W HN 0.227 nan 8.180 nan 0.000 0.498 343 Y N -0.546 119.957 120.300 0.338 0.000 2.224 343 Y HA -0.332 4.218 4.550 -0.000 0.000 0.289 343 Y C 2.668 178.775 175.900 0.346 0.000 1.146 343 Y CA 0.819 59.129 58.100 0.351 0.000 1.182 343 Y CB -0.611 38.201 38.460 0.587 0.000 0.983 343 Y HN -0.152 nan 8.280 nan 0.000 0.524 344 M N -0.358 119.466 119.600 0.373 0.000 2.082 344 M HA -0.261 4.219 4.480 0.000 0.000 0.258 344 M C 2.453 178.852 176.300 0.165 0.000 1.069 344 M CA 1.838 57.268 55.300 0.216 0.000 1.102 344 M CB -1.512 30.933 32.600 -0.259 0.000 1.336 344 M HN 0.350 nan 8.290 nan 0.000 0.404 345 A N -0.376 122.479 122.820 0.059 0.000 1.968 345 A HA -0.066 4.254 4.320 0.000 0.000 0.217 345 A C 2.324 179.879 177.584 -0.048 0.000 1.169 345 A CA 0.886 52.940 52.037 0.029 0.000 0.638 345 A CB -0.670 18.360 19.000 0.050 0.000 0.812 345 A HN 0.442 nan 8.150 nan 0.000 0.446 346 L N -1.916 119.222 121.223 -0.142 0.000 1.988 346 L HA -0.086 4.254 4.340 0.000 0.000 0.207 346 L C 2.201 178.815 176.870 -0.427 0.000 1.071 346 L CA 1.795 56.405 54.840 -0.383 0.000 0.744 346 L CB -0.286 41.430 42.059 -0.572 0.000 0.893 346 L HN 0.497 nan 8.230 nan 0.000 0.433 347 F N -2.351 117.523 119.950 -0.127 0.000 2.714 347 F HA -0.014 4.513 4.527 0.000 0.000 0.294 347 F C 0.369 175.769 175.800 -0.666 0.000 1.120 347 F CA 0.025 57.786 58.000 -0.397 0.000 1.398 347 F CB 0.377 39.092 39.000 -0.476 0.000 1.120 347 F HN 0.019 nan 8.300 nan 0.000 0.589 348 Y N -0.471 119.943 120.300 0.189 0.000 2.577 348 Y HA 0.267 4.817 4.550 0.000 0.000 0.307 348 Y C -1.859 174.084 175.900 0.071 0.000 0.940 348 Y CA -2.293 55.881 58.100 0.123 0.000 1.132 348 Y CB -0.469 38.057 38.460 0.111 0.000 1.184 348 Y HN -0.141 nan 8.280 nan 0.000 0.611 349 P HA -0.228 nan 4.420 nan 0.000 0.219 349 P C 1.286 178.659 177.300 0.122 0.000 1.146 349 P CA 1.644 64.805 63.100 0.101 0.000 0.808 349 P CB 0.418 32.147 31.700 0.050 0.000 0.779 350 E N 0.534 120.810 120.200 0.127 0.000 2.268 350 E HA -0.170 4.180 4.350 0.000 0.000 0.195 350 E C 1.353 178.036 176.600 0.138 0.000 0.995 350 E CA 0.975 57.447 56.400 0.119 0.000 0.836 350 E CB -0.501 29.264 29.700 0.108 0.000 0.763 350 E HN 0.183 nan 8.360 nan 0.000 0.491 351 R N 0.647 121.253 120.500 0.177 0.000 2.362 351 R HA 0.264 4.604 4.340 0.000 0.000 0.227 351 R C 0.121 176.575 176.300 0.256 0.000 0.905 351 R CA -0.014 56.202 56.100 0.192 0.000 1.067 351 R CB 0.587 31.000 30.300 0.187 0.000 1.078 351 R HN 0.003 nan 8.270 nan 0.000 0.516 352 V N 2.064 122.114 119.914 0.226 0.000 2.334 352 V HA 0.243 4.363 4.120 0.000 0.000 0.281 352 V C 1.200 177.419 176.094 0.208 0.000 1.016 352 V CA -0.655 61.816 62.300 0.284 0.000 0.832 352 V CB 1.885 33.826 31.823 0.198 0.000 0.999 352 V HN -0.025 nan 8.190 nan 0.000 0.439 353 R N 4.309 124.922 120.500 0.189 0.000 2.066 353 R HA 0.253 4.593 4.340 0.000 0.000 0.232 353 R C 0.544 176.909 176.300 0.109 0.000 1.131 353 R CA 1.637 57.802 56.100 0.108 0.000 0.955 353 R CB 0.061 30.395 30.300 0.056 0.000 0.851 353 R HN 0.864 nan 8.270 nan 0.000 0.432 354 A N -1.445 121.472 122.820 0.161 0.000 2.612 354 A HA 0.592 4.912 4.320 0.000 0.000 0.293 354 A C -1.770 176.027 177.584 0.354 0.000 1.075 354 A CA -0.369 51.814 52.037 0.243 0.000 0.680 354 A CB 1.620 20.676 19.000 0.094 0.000 1.279 354 A HN 0.061 nan 8.150 nan 0.000 0.411 355 V N 0.446 120.593 119.914 0.388 0.000 2.638 355 V HA 0.850 4.970 4.120 0.000 0.000 0.306 355 V C -0.294 175.724 176.094 -0.126 0.000 1.052 355 V CA 0.297 62.675 62.300 0.129 0.000 0.885 355 V CB 1.397 33.203 31.823 -0.030 0.000 0.999 355 V HN 2.169 nan 8.190 nan 0.000 0.424 356 A N 4.458 127.094 122.820 -0.307 0.000 2.386 356 A HA 0.912 5.232 4.320 0.000 0.000 0.311 356 A C -0.621 176.693 177.584 -0.451 0.000 1.068 356 A CA -0.390 51.317 52.037 -0.550 0.000 0.743 356 A CB 2.161 20.727 19.000 -0.723 0.000 1.258 356 A HN 1.203 nan 8.150 nan 0.000 0.429 357 S N 1.467 116.935 115.700 -0.386 0.000 2.557 357 S HA 0.667 5.137 4.470 0.000 0.000 0.291 357 S C -1.068 173.532 174.600 0.000 0.000 1.116 357 S CA -0.543 57.533 58.200 -0.206 0.000 0.992 357 S CB 0.493 63.541 63.200 -0.254 0.000 1.028 357 S HN 0.609 nan 8.310 nan 0.000 0.484 358 L N 5.041 126.317 121.223 0.088 0.000 2.264 358 L HA 0.472 4.812 4.340 0.000 0.000 0.289 358 L C 0.663 177.632 176.870 0.164 0.000 1.044 358 L CA -0.506 54.408 54.840 0.124 0.000 0.807 358 L CB 0.698 42.844 42.059 0.145 0.000 1.192 358 L HN 0.908 nan 8.230 nan 0.000 0.425 359 N N 0.004 118.772 118.700 0.114 0.000 1.904 359 N HA -0.196 4.544 4.740 0.000 0.000 0.217 359 N C 0.274 175.858 175.510 0.123 0.000 1.020 359 N CA 2.218 55.324 53.050 0.093 0.000 3.606 359 N CB -1.187 37.328 38.487 0.047 0.000 0.733 359 N HN 0.638 nan 8.380 nan 0.000 0.351 360 T N 3.866 118.509 114.554 0.148 0.000 2.752 360 T HA 0.395 4.745 4.350 0.000 0.000 0.295 360 T C -2.399 172.517 174.700 0.361 0.000 0.923 360 T CA -0.732 61.482 62.100 0.190 0.000 1.112 360 T CB 1.707 70.669 68.868 0.156 0.000 0.884 360 T HN 0.161 nan 8.240 nan 0.000 0.525 361 P HA 0.360 nan 4.420 nan 0.000 0.281 361 P C -0.917 176.343 177.300 -0.067 0.000 1.264 361 P CA -0.884 62.286 63.100 0.117 0.000 0.824 361 P CB 0.725 32.433 31.700 0.013 0.000 1.092 362 F N 2.138 121.666 119.950 -0.703 0.000 2.371 362 F HA 0.470 4.997 4.527 -0.000 0.000 0.363 362 F C -0.530 174.975 175.800 -0.493 0.000 1.122 362 F CA -0.830 56.644 58.000 -0.877 0.000 1.129 362 F CB -0.099 37.975 39.000 -1.544 0.000 1.173 362 F HN 0.064 nan 8.300 nan 0.000 0.489 363 I N 8.271 128.305 120.570 -0.893 0.000 2.382 363 I HA 0.304 4.474 4.170 0.000 0.000 0.286 363 I C -2.161 173.352 176.117 -1.007 0.000 1.002 363 I CA -2.023 58.829 61.300 -0.746 0.000 1.135 363 I CB 1.434 39.227 38.000 -0.345 0.000 1.288 363 I HN 0.443 nan 8.210 nan 0.000 0.448 364 P HA 0.140 nan 4.420 nan 0.000 0.268 364 P C -0.190 176.818 177.300 -0.486 0.000 1.205 364 P CA -0.306 62.174 63.100 -1.034 0.000 0.771 364 P CB 0.616 31.470 31.700 -1.410 0.000 0.858 365 A N 2.716 125.378 122.820 -0.265 0.000 2.587 365 A HA 0.016 4.336 4.320 0.000 0.000 0.233 365 A C 0.580 178.170 177.584 0.010 0.000 1.049 365 A CA 0.249 52.283 52.037 -0.006 0.000 0.754 365 A CB -0.508 18.536 19.000 0.073 0.000 0.977 365 A HN 0.590 nan 8.150 nan 0.000 0.509 366 N N 2.622 121.414 118.700 0.154 0.000 2.485 366 N HA 0.356 5.096 4.740 0.000 0.000 0.243 366 N C -2.155 173.553 175.510 0.330 0.000 0.987 366 N CA -2.347 50.793 53.050 0.150 0.000 0.940 366 N CB 1.364 39.900 38.487 0.081 0.000 1.122 366 N HN 0.173 nan 8.380 nan 0.000 0.509 367 P HA 0.019 nan 4.420 nan 0.000 0.222 367 P C 0.058 177.535 177.300 0.295 0.000 1.147 367 P CA 0.950 64.166 63.100 0.193 0.000 0.790 367 P CB 0.382 32.115 31.700 0.056 0.000 0.780 368 N N -0.978 117.858 118.700 0.228 0.000 2.238 368 N HA 0.182 4.922 4.740 0.000 0.000 0.222 368 N C 0.121 175.714 175.510 0.138 0.000 1.133 368 N CA 0.145 53.301 53.050 0.177 0.000 0.854 368 N CB 0.448 38.995 38.487 0.100 0.000 1.041 368 N HN 0.245 nan 8.380 nan 0.000 0.510 369 M N 1.129 120.817 119.600 0.147 0.000 2.221 369 M HA 0.156 4.636 4.480 0.000 0.000 0.259 369 M C -0.687 175.373 176.300 -0.401 0.000 1.001 369 M CA -0.399 54.863 55.300 -0.065 0.000 1.009 369 M CB 1.361 33.929 32.600 -0.053 0.000 1.939 369 M HN 0.005 nan 8.290 nan 0.000 0.477 370 S N 4.785 120.083 115.700 -0.671 0.000 2.587 370 S HA 0.353 4.823 4.470 0.000 0.000 0.260 370 S C -1.961 172.146 174.600 -0.821 0.000 1.353 370 S CA -0.673 56.759 58.200 -1.280 0.000 0.995 370 S CB -0.012 62.706 63.200 -0.804 0.000 0.912 370 S HN 0.667 nan 8.310 nan 0.000 0.568 371 P HA -0.022 nan 4.420 nan 0.000 0.222 371 P C 1.519 178.671 177.300 -0.246 0.000 1.153 371 P CA 0.326 63.202 63.100 -0.374 0.000 0.798 371 P CB -0.071 31.495 31.700 -0.224 0.000 0.796 372 L N 0.530 121.613 121.223 -0.232 0.000 2.201 372 L HA -0.022 4.318 4.340 0.000 0.000 0.212 372 L C 2.081 178.876 176.870 -0.126 0.000 1.105 372 L CA 1.952 56.707 54.840 -0.143 0.000 0.775 372 L CB -1.349 40.644 42.059 -0.111 0.000 0.913 372 L HN -0.199 nan 8.230 nan 0.000 0.440 373 E N -1.188 118.913 120.200 -0.164 0.000 2.299 373 E HA -0.034 4.316 4.350 0.000 0.000 0.193 373 E C 2.166 178.713 176.600 -0.088 0.000 0.998 373 E CA 0.894 57.225 56.400 -0.116 0.000 0.851 373 E CB 0.075 29.700 29.700 -0.126 0.000 0.795 373 E HN 0.457 nan 8.360 nan 0.000 0.492 374 S N -0.279 115.352 115.700 -0.116 0.000 2.414 374 S HA 0.027 4.497 4.470 0.000 0.000 0.227 374 S C 1.816 176.416 174.600 0.001 0.000 1.022 374 S CA 0.505 58.663 58.200 -0.069 0.000 0.958 374 S CB -0.068 63.058 63.200 -0.123 0.000 0.797 374 S HN 0.277 nan 8.310 nan 0.000 0.493 375 I N 1.248 121.797 120.570 -0.035 0.000 2.394 375 I HA -0.141 4.029 4.170 0.000 0.000 0.251 375 I C 2.490 178.640 176.117 0.055 0.000 1.136 375 I CA 1.019 62.341 61.300 0.036 0.000 1.425 375 I CB -0.174 37.802 38.000 -0.040 0.000 1.079 375 I HN 0.210 nan 8.210 nan 0.000 0.425 376 K N 1.179 121.584 120.400 0.008 0.000 2.025 376 K HA -0.152 4.168 4.320 0.000 0.000 0.207 376 K C 2.271 178.881 176.600 0.017 0.000 1.049 376 K CA 1.402 57.691 56.287 0.004 0.000 0.933 376 K CB -0.105 32.386 32.500 -0.015 0.000 0.714 376 K HN 0.266 nan 8.250 nan 0.000 0.438 377 A N 1.196 124.029 122.820 0.021 0.000 1.908 377 A HA -0.180 4.140 4.320 0.000 0.000 0.218 377 A C 1.028 178.634 177.584 0.036 0.000 1.181 377 A CA 1.364 53.416 52.037 0.025 0.000 0.627 377 A CB -0.453 18.562 19.000 0.025 0.000 0.818 377 A HN 0.480 nan 8.150 nan 0.000 0.445 378 N N 0.079 118.825 118.700 0.077 0.000 2.546 378 N HA 0.255 4.995 4.740 0.000 0.000 0.238 378 N C -2.249 173.262 175.510 0.002 0.000 0.984 378 N CA -1.767 51.307 53.050 0.040 0.000 0.935 378 N CB 1.429 39.964 38.487 0.081 0.000 1.122 378 N HN 0.067 nan 8.380 nan 0.000 0.510 379 P HA -0.072 nan 4.420 nan 0.000 0.237 379 P C 1.119 178.392 177.300 -0.046 0.000 1.178 379 P CA 0.398 63.493 63.100 -0.008 0.000 0.766 379 P CB 0.428 32.139 31.700 0.019 0.000 0.876 380 V N -1.169 118.639 119.914 -0.176 0.000 3.041 380 V HA -0.060 4.060 4.120 0.000 0.000 0.260 380 V C 1.077 177.036 176.094 -0.225 0.000 1.105 380 V CA 1.081 63.211 62.300 -0.283 0.000 1.125 380 V CB -1.153 30.437 31.823 -0.387 0.000 0.730 380 V HN -0.121 nan 8.190 nan 0.000 0.479 381 F N 0.126 120.058 119.950 -0.029 0.000 2.660 381 F HA 0.247 4.774 4.527 -0.000 0.000 0.297 381 F C 1.553 177.133 175.800 -0.366 0.000 1.132 381 F CA -0.016 57.854 58.000 -0.216 0.000 1.372 381 F CB -0.579 38.315 39.000 -0.178 0.000 1.003 381 F HN 0.235 nan 8.300 nan 0.000 0.524 382 D N 0.033 120.390 120.400 -0.072 0.000 2.117 382 D HA -0.248 4.392 4.640 0.000 0.000 0.198 382 D C 2.296 178.480 176.300 -0.193 0.000 0.982 382 D CA 1.486 55.429 54.000 -0.096 0.000 0.828 382 D CB -0.163 40.614 40.800 -0.038 0.000 0.967 382 D HN 0.467 nan 8.370 nan 0.000 0.464 383 Y N 0.066 120.236 120.300 -0.217 0.000 2.365 383 Y HA -0.149 4.401 4.550 0.000 0.000 0.287 383 Y C 1.936 177.453 175.900 -0.640 0.000 1.162 383 Y CA 0.994 58.831 58.100 -0.439 0.000 1.260 383 Y CB -0.919 37.218 38.460 -0.540 0.000 0.976 383 Y HN 0.046 nan 8.280 nan 0.000 0.548 384 Q N 0.519 119.683 119.800 -1.060 0.000 2.230 384 Q HA -0.035 4.305 4.340 0.000 0.000 0.202 384 Q C 2.144 177.994 176.000 -0.250 0.000 0.963 384 Q CA 1.361 56.766 55.803 -0.663 0.000 0.866 384 Q CB -0.078 28.375 28.738 -0.474 0.000 0.931 384 Q HN 0.609 nan 8.270 nan 0.000 0.452 385 L N -0.910 120.199 121.223 -0.190 0.000 2.131 385 L HA -0.149 4.191 4.340 0.000 0.000 0.206 385 L C 2.244 179.114 176.870 0.001 0.000 1.087 385 L CA 0.829 55.633 54.840 -0.060 0.000 0.767 385 L CB -0.429 41.606 42.059 -0.041 0.000 0.917 385 L HN 0.240 nan 8.230 nan 0.000 0.441 386 Y N -0.004 120.205 120.300 -0.151 0.000 2.333 386 Y HA -0.215 4.335 4.550 -0.000 0.000 0.290 386 Y C 2.037 177.991 175.900 0.090 0.000 1.144 386 Y CA 1.120 59.175 58.100 -0.075 0.000 1.228 386 Y CB -0.108 38.264 38.460 -0.146 0.000 0.985 386 Y HN 0.022 nan 8.280 nan 0.000 0.542 387 F N 0.197 120.018 119.950 -0.215 0.000 2.710 387 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 387 F C 2.066 177.746 175.800 -0.199 0.000 1.137 387 F CA 0.277 58.091 58.000 -0.309 0.000 1.444 387 F CB -0.643 38.100 39.000 -0.428 0.000 1.111 387 F HN 0.158 nan 8.300 nan 0.000 0.580 388 Q N 0.435 120.262 119.800 0.046 0.000 2.046 388 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 388 Q C 0.766 176.764 176.000 -0.003 0.000 0.975 388 Q CA 0.758 56.581 55.803 0.033 0.000 0.836 388 Q CB -0.582 28.173 28.738 0.028 0.000 0.896 388 Q HN 0.285 nan 8.270 nan 0.000 0.428 389 E N 2.316 122.495 120.200 -0.035 0.000 2.265 389 E HA 0.100 4.450 4.350 0.000 0.000 0.272 389 E C -2.393 174.174 176.600 -0.055 0.000 1.067 389 E CA -2.011 54.367 56.400 -0.037 0.000 0.900 389 E CB 0.728 30.406 29.700 -0.036 0.000 1.017 389 E HN -0.066 nan 8.360 nan 0.000 0.431 390 P HA 0.118 nan 4.420 nan 0.000 0.265 390 P C 0.571 177.850 177.300 -0.035 0.000 1.193 390 P CA 0.896 63.976 63.100 -0.033 0.000 0.765 390 P CB 1.026 32.717 31.700 -0.015 0.000 0.823 391 G N 1.150 109.927 108.800 -0.039 0.000 2.358 391 G HA2 -0.314 3.646 3.960 0.000 0.000 0.224 391 G HA3 -0.314 3.646 3.960 0.000 0.000 0.224 391 G C 1.030 175.902 174.900 -0.047 0.000 1.073 391 G CA 0.253 45.336 45.100 -0.027 0.000 0.635 391 G HN 0.370 nan 8.290 nan 0.000 0.509 392 V N 1.696 121.560 119.914 -0.084 0.000 2.223 392 V HA 0.093 4.213 4.120 0.000 0.000 0.244 392 V C 3.303 179.295 176.094 -0.170 0.000 1.045 392 V CA 3.213 65.447 62.300 -0.109 0.000 1.000 392 V CB -1.270 30.469 31.823 -0.139 0.000 0.635 392 V HN 1.095 nan 8.190 nan 0.000 0.445 393 A N -0.396 122.225 122.820 -0.333 0.000 1.969 393 A HA -0.208 4.112 4.320 0.000 0.000 0.218 393 A C 2.072 179.567 177.584 -0.148 0.000 1.169 393 A CA 1.795 53.652 52.037 -0.299 0.000 0.635 393 A CB -0.502 18.301 19.000 -0.327 0.000 0.810 393 A HN 0.589 nan 8.150 nan 0.000 0.445 394 E N 0.217 120.354 120.200 -0.105 0.000 2.058 394 E HA -0.113 4.237 4.350 0.000 0.000 0.194 394 E C 2.273 178.852 176.600 -0.035 0.000 0.997 394 E CA 1.526 57.906 56.400 -0.033 0.000 0.801 394 E CB -0.471 29.247 29.700 0.030 0.000 0.746 394 E HN 0.585 nan 8.360 nan 0.000 0.450 395 A N 0.763 123.574 122.820 -0.015 0.000 1.908 395 A HA -0.277 4.043 4.320 0.000 0.000 0.218 395 A C 2.161 179.748 177.584 0.005 0.000 1.181 395 A CA 1.784 53.825 52.037 0.007 0.000 0.627 395 A CB -0.457 18.554 19.000 0.018 0.000 0.818 395 A HN 0.251 nan 8.150 nan 0.000 0.445 396 E N -0.363 119.847 120.200 0.017 0.000 2.046 396 E HA -0.101 4.249 4.350 0.000 0.000 0.190 396 E C 1.942 178.542 176.600 0.001 0.000 0.982 396 E CA 0.980 57.414 56.400 0.056 0.000 0.800 396 E CB -0.140 29.647 29.700 0.144 0.000 0.756 396 E HN 0.643 nan 8.360 nan 0.000 0.449 397 L N 0.508 121.627 121.223 -0.173 0.000 2.156 397 L HA -0.115 4.225 4.340 0.000 0.000 0.208 397 L C 2.109 178.714 176.870 -0.441 0.000 1.095 397 L CA 1.013 55.551 54.840 -0.503 0.000 0.770 397 L CB -0.149 41.127 42.059 -1.304 0.000 0.914 397 L HN 0.058 nan 8.230 nan 0.000 0.439 398 E N -0.629 119.458 120.200 -0.189 0.000 2.371 398 E HA -0.178 4.172 4.350 0.000 0.000 0.194 398 E C 1.970 178.577 176.600 0.013 0.000 1.012 398 E CA 0.121 56.534 56.400 0.021 0.000 0.860 398 E CB 0.166 29.935 29.700 0.115 0.000 0.811 398 E HN 0.318 nan 8.360 nan 0.000 0.502 399 Q N 1.394 121.183 119.800 -0.019 0.000 2.045 399 Q HA -0.148 4.192 4.340 0.000 0.000 0.206 399 Q C 0.274 176.263 176.000 -0.019 0.000 0.991 399 Q CA 1.313 57.111 55.803 -0.008 0.000 0.851 399 Q CB 0.157 28.893 28.738 -0.004 0.000 0.911 399 Q HN -0.001 nan 8.270 nan 0.000 0.418 400 N N -0.778 117.888 118.700 -0.056 0.000 2.581 400 N HA 0.123 4.863 4.740 0.000 0.000 0.279 400 N C -0.316 175.135 175.510 -0.098 0.000 1.124 400 N CA -0.074 52.936 53.050 -0.066 0.000 0.833 400 N CB 0.588 39.022 38.487 -0.089 0.000 1.338 400 N HN 0.249 nan 8.380 nan 0.000 0.533 401 L N 0.956 122.171 121.223 -0.013 0.000 2.056 401 L HA -0.094 4.246 4.340 0.000 0.000 0.207 401 L C 2.132 179.041 176.870 0.065 0.000 1.078 401 L CA 1.063 55.935 54.840 0.054 0.000 0.749 401 L CB -0.350 41.839 42.059 0.217 0.000 0.901 401 L HN 0.518 nan 8.230 nan 0.000 0.433 402 S N -0.023 115.700 115.700 0.038 0.000 2.370 402 S HA -0.265 4.205 4.470 0.000 0.000 0.226 402 S C 2.185 176.729 174.600 -0.094 0.000 1.033 402 S CA 1.707 59.917 58.200 0.018 0.000 1.011 402 S CB -0.160 63.039 63.200 -0.001 0.000 0.852 402 S HN 0.362 nan 8.310 nan 0.000 0.457 403 R N -0.102 120.289 120.500 -0.181 0.000 2.066 403 R HA -0.069 4.271 4.340 0.000 0.000 0.232 403 R C 2.239 178.210 176.300 -0.547 0.000 1.131 403 R CA 1.994 57.907 56.100 -0.312 0.000 0.955 403 R CB -0.989 29.128 30.300 -0.305 0.000 0.851 403 R HN 0.392 nan 8.270 nan 0.000 0.432 404 T N 0.607 114.787 114.554 -0.623 0.000 2.665 404 T HA -0.175 4.175 4.350 0.000 0.000 0.268 404 T C 1.370 175.568 174.700 -0.837 0.000 1.035 404 T CA 1.970 63.553 62.100 -0.863 0.000 1.151 404 T CB -0.302 68.108 68.868 -0.762 0.000 0.862 404 T HN 0.199 nan 8.240 nan 0.000 0.438 405 F N 1.053 120.680 119.950 -0.538 0.000 2.293 405 F HA 0.183 4.710 4.527 -0.000 0.000 0.297 405 F C 2.340 177.754 175.800 -0.644 0.000 1.089 405 F CA 0.560 58.074 58.000 -0.810 0.000 1.377 405 F CB -0.267 38.291 39.000 -0.736 0.000 1.051 405 F HN 0.022 nan 8.300 nan 0.000 0.511 406 K N -0.166 120.094 120.400 -0.235 0.000 2.147 406 K HA -0.095 4.225 4.320 0.000 0.000 0.205 406 K C 2.083 178.576 176.600 -0.179 0.000 1.049 406 K CA 1.543 57.733 56.287 -0.161 0.000 0.936 406 K CB -0.271 32.158 32.500 -0.117 0.000 0.722 406 K HN 0.126 nan 8.250 nan 0.000 0.446 407 S N 1.087 116.618 115.700 -0.281 0.000 2.414 407 S HA 0.023 4.493 4.470 0.000 0.000 0.227 407 S C 1.873 176.454 174.600 -0.031 0.000 1.022 407 S CA 0.684 58.779 58.200 -0.175 0.000 0.958 407 S CB -0.006 62.988 63.200 -0.343 0.000 0.797 407 S HN 0.163 nan 8.310 nan 0.000 0.493 408 L N -0.186 120.944 121.223 -0.155 0.000 2.102 408 L HA 0.133 4.473 4.340 0.000 0.000 0.202 408 L C 0.154 176.987 176.870 -0.062 0.000 1.076 408 L CA 0.649 55.456 54.840 -0.055 0.000 0.761 408 L CB -0.225 41.658 42.059 -0.293 0.000 0.921 408 L HN 0.233 nan 8.230 nan 0.000 0.444 409 F N 2.285 121.977 119.950 -0.429 0.000 2.626 409 F HA 0.290 4.817 4.527 0.000 0.000 0.353 409 F C 0.420 176.042 175.800 -0.297 0.000 1.230 409 F CA -0.459 57.115 58.000 -0.709 0.000 1.298 409 F CB -1.007 37.610 39.000 -0.639 0.000 1.670 409 F HN -0.010 nan 8.300 nan 0.000 0.633 410 R N 0.419 120.980 120.500 0.101 0.000 2.744 410 R HA 0.771 5.111 4.340 0.000 0.000 0.279 410 R C -0.295 176.150 176.300 0.243 0.000 0.977 410 R CA -1.240 54.953 56.100 0.154 0.000 0.906 410 R CB 1.805 32.188 30.300 0.139 0.000 1.197 410 R HN 0.351 nan 8.270 nan 0.000 0.463 411 A N 1.108 124.020 122.820 0.153 0.000 2.507 411 A HA 0.071 4.391 4.320 0.000 0.000 0.235 411 A C 1.045 178.702 177.584 0.123 0.000 1.070 411 A CA -0.043 52.070 52.037 0.126 0.000 0.768 411 A CB 0.319 19.360 19.000 0.069 0.000 1.011 411 A HN 0.825 nan 8.150 nan 0.000 0.502 412 S N 0.493 116.233 115.700 0.066 0.000 2.383 412 S HA -0.167 4.303 4.470 0.000 0.000 0.229 412 S C 1.567 176.263 174.600 0.159 0.000 1.030 412 S CA 1.660 59.895 58.200 0.058 0.000 1.002 412 S CB -0.401 62.721 63.200 -0.131 0.000 0.829 412 S HN 0.911 nan 8.310 nan 0.000 0.467 413 D N 0.874 121.347 120.400 0.121 0.000 2.312 413 D HA -0.104 4.536 4.640 0.000 0.000 0.211 413 D C 0.899 177.258 176.300 0.098 0.000 0.964 413 D CA 0.643 54.712 54.000 0.115 0.000 0.877 413 D CB -0.285 40.565 40.800 0.083 0.000 0.924 413 D HN 0.463 nan 8.370 nan 0.000 0.515 414 E N 0.446 120.705 120.200 0.098 0.000 2.463 414 E HA 0.069 4.419 4.350 0.000 0.000 0.193 414 E C 0.152 176.811 176.600 0.099 0.000 1.041 414 E CA -0.289 56.161 56.400 0.084 0.000 0.879 414 E CB 0.540 30.284 29.700 0.073 0.000 0.997 414 E HN 0.005 nan 8.360 nan 0.000 0.478 415 S N 0.684 116.460 115.700 0.127 0.000 2.562 415 S HA 0.063 4.533 4.470 0.000 0.000 0.281 415 S C 0.851 175.516 174.600 0.108 0.000 1.333 415 S CA -0.361 57.923 58.200 0.140 0.000 1.052 415 S CB 0.951 64.259 63.200 0.181 0.000 0.884 415 S HN 0.196 nan 8.310 nan 0.000 0.506 416 V N 3.385 123.362 119.914 0.104 0.000 3.346 416 V HA 0.502 4.622 4.120 0.000 0.000 0.309 416 V C -0.144 176.005 176.094 0.091 0.000 1.457 416 V CA -0.193 62.157 62.300 0.084 0.000 1.069 416 V CB -0.468 31.395 31.823 0.067 0.000 0.944 416 V HN 0.608 nan 8.190 nan 0.000 0.449 417 L N 1.624 122.904 121.223 0.094 0.000 2.275 417 L HA 0.545 4.885 4.340 0.000 0.000 0.288 417 L C 0.286 177.165 176.870 0.015 0.000 1.046 417 L CA -0.092 54.783 54.840 0.059 0.000 0.805 417 L CB 1.863 43.953 42.059 0.052 0.000 1.193 417 L HN 0.128 nan 8.230 nan 0.000 0.426 418 S N 4.583 120.275 115.700 -0.013 0.000 2.473 418 S HA 0.243 4.713 4.470 0.000 0.000 0.312 418 S C 0.974 175.515 174.600 -0.097 0.000 1.087 418 S CA -0.584 57.611 58.200 -0.008 0.000 1.077 418 S CB 0.754 63.956 63.200 0.003 0.000 1.065 418 S HN 0.528 nan 8.310 nan 0.000 0.510 419 M N 1.654 121.137 119.600 -0.195 0.000 2.514 419 M HA 0.068 4.548 4.480 0.000 0.000 0.258 419 M C 1.030 177.185 176.300 -0.242 0.000 1.119 419 M CA 1.089 56.230 55.300 -0.265 0.000 1.111 419 M CB -0.943 31.454 32.600 -0.339 0.000 1.390 419 M HN 0.666 nan 8.290 nan 0.000 0.475 420 H N 1.417 120.457 119.070 -0.050 0.000 2.343 420 H HA 0.026 4.582 4.556 0.000 0.000 0.303 420 H C 0.734 176.026 175.328 -0.060 0.000 1.068 420 H CA 0.951 56.967 56.048 -0.053 0.000 1.359 420 H CB 0.072 29.797 29.762 -0.061 0.000 1.402 420 H HN 0.098 nan 8.280 nan 0.000 0.515 421 K N 1.311 121.741 120.400 0.050 0.000 2.484 421 K HA 0.258 4.578 4.320 0.000 0.000 0.226 421 K C -0.338 176.206 176.600 -0.092 0.000 1.031 421 K CA -0.163 56.112 56.287 -0.019 0.000 1.026 421 K CB 1.342 33.834 32.500 -0.013 0.000 1.412 421 K HN 0.096 nan 8.250 nan 0.000 0.492 422 V N 0.046 119.876 119.914 -0.140 0.000 2.788 422 V HA -0.110 4.010 4.120 0.000 0.000 0.241 422 V C 2.066 177.973 176.094 -0.311 0.000 1.083 422 V CA 0.630 62.759 62.300 -0.286 0.000 1.103 422 V CB -0.203 31.412 31.823 -0.347 0.000 0.800 422 V HN 0.732 nan 8.190 nan 0.000 0.476 423 C N 0.413 119.618 119.300 -0.158 0.000 2.446 423 C HA -0.094 4.366 4.460 0.000 0.000 0.277 423 C C 2.736 177.692 174.990 -0.057 0.000 1.275 423 C CA 1.030 60.009 59.018 -0.065 0.000 1.727 423 C CB -0.704 27.036 27.740 0.000 0.000 2.010 423 C HN 0.607 nan 8.230 nan 0.000 0.486 424 E N 0.864 121.028 120.200 -0.059 0.000 2.106 424 E HA -0.139 4.211 4.350 0.000 0.000 0.192 424 E C 2.275 178.842 176.600 -0.056 0.000 0.984 424 E CA 1.306 57.679 56.400 -0.044 0.000 0.806 424 E CB -0.212 29.466 29.700 -0.037 0.000 0.750 424 E HN 0.665 nan 8.360 nan 0.000 0.458 425 A N 0.041 122.808 122.820 -0.088 0.000 2.014 425 A HA 0.089 4.409 4.320 0.000 0.000 0.218 425 A C 2.043 179.570 177.584 -0.094 0.000 1.163 425 A CA 1.457 53.439 52.037 -0.091 0.000 0.652 425 A CB -0.401 18.530 19.000 -0.116 0.000 0.808 425 A HN 0.398 nan 8.150 nan 0.000 0.449 426 G N -2.620 106.109 108.800 -0.119 0.000 2.299 426 G HA2 0.057 4.017 3.960 0.000 0.000 0.237 426 G HA3 0.057 4.017 3.960 0.000 0.000 0.237 426 G C 0.727 175.544 174.900 -0.139 0.000 1.027 426 G CA 0.321 45.377 45.100 -0.074 0.000 0.619 426 G HN 1.763 nan 8.290 nan 0.000 0.513 427 G N -1.450 107.198 108.800 -0.254 0.000 2.672 427 G HA2 0.679 4.639 3.960 0.000 0.000 0.292 427 G HA3 0.679 4.639 3.960 0.000 0.000 0.292 427 G C 0.357 174.973 174.900 -0.473 0.000 1.375 427 G CA 0.119 45.027 45.100 -0.321 0.000 0.890 427 G HN 0.859 nan 8.290 nan 0.000 0.476 428 L N -0.134 120.772 121.223 -0.528 0.000 2.209 428 L HA 0.411 4.751 4.340 0.000 0.000 0.207 428 L C 1.640 178.193 176.870 -0.528 0.000 1.094 428 L CA 1.538 56.015 54.840 -0.605 0.000 0.790 428 L CB -0.342 41.298 42.059 -0.698 0.000 0.932 428 L HN 0.558 nan 8.230 nan 0.000 0.447 429 F N -3.018 116.876 119.950 -0.093 0.000 2.678 429 F HA 0.180 4.707 4.527 0.000 0.000 0.305 429 F C 1.930 177.689 175.800 -0.068 0.000 1.090 429 F CA -0.065 57.889 58.000 -0.077 0.000 1.272 429 F CB 0.070 39.021 39.000 -0.082 0.000 1.060 429 F HN -0.236 nan 8.300 nan 0.000 0.576 430 V N 1.015 120.959 119.914 0.049 0.000 3.186 430 V HA -0.186 3.934 4.120 0.000 0.000 0.270 430 V C 1.150 177.252 176.094 0.013 0.000 1.149 430 V CA 1.679 63.993 62.300 0.023 0.000 1.160 430 V CB -0.572 31.239 31.823 -0.019 0.000 0.758 430 V HN 0.355 nan 8.190 nan 0.000 0.516 431 N N -0.482 118.228 118.700 0.016 0.000 2.184 431 N HA 0.124 4.864 4.740 0.000 0.000 0.206 431 N C 0.448 175.975 175.510 0.028 0.000 1.151 431 N CA 0.592 53.649 53.050 0.012 0.000 0.878 431 N CB 0.733 39.218 38.487 -0.002 0.000 1.014 431 N HN 0.604 nan 8.380 nan 0.000 0.512 432 S N 0.347 116.080 115.700 0.055 0.000 2.664 432 S HA 0.694 5.164 4.470 0.000 0.000 0.304 432 S C -2.765 171.849 174.600 0.024 0.000 1.099 432 S CA -1.339 56.893 58.200 0.054 0.000 1.003 432 S CB 1.609 64.868 63.200 0.099 0.000 1.092 432 S HN -0.169 nan 8.310 nan 0.000 0.525 433 P HA 0.149 nan 4.420 nan 0.000 0.266 433 P C 0.570 177.843 177.300 -0.046 0.000 1.193 433 P CA -0.042 63.046 63.100 -0.020 0.000 0.770 433 P CB 0.382 32.067 31.700 -0.024 0.000 0.836 434 E N 1.051 121.226 120.200 -0.041 0.000 2.158 434 E HA -0.080 4.270 4.350 0.000 0.000 0.191 434 E C -0.028 176.530 176.600 -0.069 0.000 0.982 434 E CA 1.135 57.502 56.400 -0.055 0.000 0.823 434 E CB 0.222 29.901 29.700 -0.035 0.000 0.766 434 E HN 0.599 nan 8.360 nan 0.000 0.468 435 E N 1.605 121.772 120.200 -0.055 0.000 3.303 435 E HA 0.188 4.538 4.350 0.000 0.000 0.215 435 E C -2.338 174.232 176.600 -0.051 0.000 1.181 435 E CA -1.458 54.910 56.400 -0.054 0.000 0.998 435 E CB 1.170 30.849 29.700 -0.036 0.000 1.312 435 E HN 0.061 nan 8.360 nan 0.000 0.412 436 P HA -0.007 nan 4.420 nan 0.000 0.272 436 P C -0.010 177.265 177.300 -0.040 0.000 1.223 436 P CA -0.232 62.834 63.100 -0.058 0.000 0.784 436 P CB 0.921 32.567 31.700 -0.090 0.000 0.923 437 S N 1.281 116.968 115.700 -0.022 0.000 2.614 437 S HA 0.256 4.726 4.470 0.000 0.000 0.265 437 S C 0.189 174.784 174.600 -0.008 0.000 1.303 437 S CA -0.834 57.359 58.200 -0.011 0.000 1.000 437 S CB 0.229 63.428 63.200 -0.001 0.000 0.935 437 S HN 0.344 nan 8.310 nan 0.000 0.551 438 L N 2.526 123.750 121.223 0.001 0.000 2.360 438 L HA 0.333 4.673 4.340 0.000 0.000 0.276 438 L C 0.737 177.618 176.870 0.017 0.000 1.121 438 L CA 0.587 55.433 54.840 0.010 0.000 0.845 438 L CB 0.810 42.879 42.059 0.017 0.000 1.143 438 L HN 0.959 nan 8.230 nan 0.000 0.452 439 S N 4.416 120.129 115.700 0.023 0.000 2.568 439 S HA 0.082 4.552 4.470 0.000 0.000 0.282 439 S C 1.586 176.202 174.600 0.027 0.000 1.338 439 S CA 0.102 58.320 58.200 0.030 0.000 1.045 439 S CB 0.457 63.681 63.200 0.040 0.000 0.873 439 S HN 0.773 nan 8.310 nan 0.000 0.516 440 R N 3.701 124.216 120.500 0.024 0.000 2.249 440 R HA -0.119 4.221 4.340 0.000 0.000 0.230 440 R C 1.811 178.118 176.300 0.013 0.000 1.121 440 R CA 1.827 57.938 56.100 0.017 0.000 0.997 440 R CB -0.426 29.882 30.300 0.013 0.000 0.867 440 R HN 0.696 nan 8.270 nan 0.000 0.465 441 M N 1.293 120.902 119.600 0.015 0.000 2.254 441 M HA 0.016 4.496 4.480 0.000 0.000 0.265 441 M C 0.530 176.843 176.300 0.021 0.000 1.066 441 M CA 0.863 56.165 55.300 0.003 0.000 1.123 441 M CB 0.345 32.944 32.600 -0.001 0.000 1.388 441 M HN 0.154 nan 8.290 nan 0.000 0.425 442 V N -2.747 117.189 119.914 0.037 0.000 2.914 442 V HA 0.640 4.760 4.120 0.000 0.000 0.314 442 V C -0.084 176.049 176.094 0.065 0.000 1.084 442 V CA -1.032 61.305 62.300 0.063 0.000 0.963 442 V CB 1.328 33.202 31.823 0.084 0.000 1.025 442 V HN 0.254 nan 8.190 nan 0.000 0.432 443 T N -1.377 113.224 114.554 0.079 0.000 2.912 443 T HA 0.475 4.825 4.350 0.000 0.000 0.280 443 T C 0.751 175.498 174.700 0.078 0.000 0.989 443 T CA 0.294 62.434 62.100 0.068 0.000 0.995 443 T CB 1.805 70.712 68.868 0.066 0.000 1.077 443 T HN 0.860 nan 8.240 nan 0.000 0.531 444 E N 0.242 120.478 120.200 0.060 0.000 2.118 444 E HA -0.158 4.192 4.350 0.000 0.000 0.195 444 E C 1.964 178.607 176.600 0.070 0.000 0.992 444 E CA 1.572 58.006 56.400 0.057 0.000 0.804 444 E CB -0.290 29.432 29.700 0.037 0.000 0.741 444 E HN 0.755 nan 8.360 nan 0.000 0.458 445 E N 0.096 120.339 120.200 0.072 0.000 2.058 445 E HA -0.224 4.126 4.350 0.000 0.000 0.194 445 E C 2.065 178.736 176.600 0.119 0.000 0.997 445 E CA 1.422 57.869 56.400 0.079 0.000 0.801 445 E CB -0.098 29.643 29.700 0.070 0.000 0.746 445 E HN 0.453 nan 8.360 nan 0.000 0.450 446 E N 0.333 120.631 120.200 0.163 0.000 2.077 446 E HA -0.168 4.182 4.350 0.000 0.000 0.193 446 E C 2.175 178.988 176.600 0.355 0.000 0.989 446 E CA 0.699 57.270 56.400 0.286 0.000 0.800 446 E CB 0.010 29.873 29.700 0.273 0.000 0.746 446 E HN 0.204 nan 8.360 nan 0.000 0.452 447 I N 1.272 121.992 120.570 0.251 0.000 2.226 447 I HA -0.246 3.924 4.170 0.000 0.000 0.245 447 I C 2.275 178.465 176.117 0.121 0.000 1.100 447 I CA 1.311 62.734 61.300 0.205 0.000 1.374 447 I CB -0.977 37.090 38.000 0.112 0.000 1.057 447 I HN 0.178 nan 8.210 nan 0.000 0.413 448 Q N -0.217 119.633 119.800 0.083 0.000 2.226 448 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 448 Q C 2.145 178.118 176.000 -0.045 0.000 0.975 448 Q CA 1.244 57.059 55.803 0.021 0.000 0.866 448 Q CB -0.694 28.056 28.738 0.020 0.000 0.915 448 Q HN 0.485 nan 8.270 nan 0.000 0.440 449 F N 0.087 119.912 119.950 -0.208 0.000 2.134 449 F HA -0.269 4.258 4.527 0.000 0.000 0.299 449 F C 1.733 177.249 175.800 -0.473 0.000 1.097 449 F CA 1.354 59.078 58.000 -0.459 0.000 1.264 449 F CB -0.252 38.180 39.000 -0.947 0.000 1.001 449 F HN 0.022 nan 8.300 nan 0.000 0.479 450 Y N -0.624 119.523 120.300 -0.253 0.000 2.242 450 Y HA -0.198 4.352 4.550 -0.000 0.000 0.291 450 Y C 2.447 178.095 175.900 -0.420 0.000 1.137 450 Y CA 1.436 59.260 58.100 -0.460 0.000 1.181 450 Y CB -0.972 36.910 38.460 -0.965 0.000 0.989 450 Y HN -0.110 nan 8.280 nan 0.000 0.527 451 V N -0.002 119.817 119.914 -0.158 0.000 2.255 451 V HA -0.334 3.786 4.120 0.000 0.000 0.247 451 V C 2.275 178.363 176.094 -0.011 0.000 1.051 451 V CA 1.908 64.220 62.300 0.020 0.000 1.018 451 V CB -0.622 31.225 31.823 0.040 0.000 0.641 451 V HN 0.390 nan 8.190 nan 0.000 0.445 452 Q N -0.462 119.243 119.800 -0.159 0.000 2.135 452 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 452 Q C 2.284 178.140 176.000 -0.241 0.000 0.981 452 Q CA 1.398 57.077 55.803 -0.207 0.000 0.856 452 Q CB -0.494 28.066 28.738 -0.297 0.000 0.902 452 Q HN 0.635 nan 8.270 nan 0.000 0.425 453 Q N -0.671 118.921 119.800 -0.347 0.000 2.079 453 Q HA -0.034 4.306 4.340 0.000 0.000 0.200 453 Q C 1.863 177.735 176.000 -0.214 0.000 0.974 453 Q CA 0.930 56.535 55.803 -0.330 0.000 0.840 453 Q CB -0.218 28.264 28.738 -0.427 0.000 0.898 453 Q HN 0.383 nan 8.270 nan 0.000 0.430 454 F N 0.918 120.803 119.950 -0.109 0.000 2.710 454 F HA 0.041 4.568 4.527 -0.000 0.000 0.298 454 F C 2.027 177.823 175.800 -0.008 0.000 1.137 454 F CA 0.486 58.458 58.000 -0.045 0.000 1.444 454 F CB 0.172 39.215 39.000 0.071 0.000 1.111 454 F HN -0.032 nan 8.300 nan 0.000 0.580 455 K N 0.253 120.720 120.400 0.112 0.000 2.283 455 K HA -0.141 4.179 4.320 0.000 0.000 0.202 455 K C 1.833 178.437 176.600 0.006 0.000 1.048 455 K CA 0.929 57.253 56.287 0.061 0.000 0.948 455 K CB -0.036 32.477 32.500 0.023 0.000 0.742 455 K HN 0.261 nan 8.250 nan 0.000 0.458 456 K N -0.261 120.110 120.400 -0.049 0.000 2.057 456 K HA -0.028 4.292 4.320 0.000 0.000 0.206 456 K C 1.446 178.017 176.600 -0.048 0.000 1.050 456 K CA 1.339 57.587 56.287 -0.064 0.000 0.935 456 K CB 0.168 32.607 32.500 -0.103 0.000 0.715 456 K HN -0.074 nan 8.250 nan 0.000 0.439 457 S N -1.453 114.204 115.700 -0.071 0.000 2.744 457 S HA 0.232 4.702 4.470 0.000 0.000 0.265 457 S C 0.296 174.884 174.600 -0.021 0.000 1.065 457 S CA 0.027 58.197 58.200 -0.050 0.000 1.191 457 S CB 1.480 64.636 63.200 -0.073 0.000 1.150 457 S HN 0.576 nan 8.310 nan 0.000 0.646 458 G N 1.833 110.639 108.800 0.011 0.000 2.562 458 G HA2 -0.268 3.692 3.960 0.000 0.000 0.250 458 G HA3 -0.268 3.692 3.960 0.000 0.000 0.250 458 G C 0.001 174.945 174.900 0.074 0.000 1.269 458 G CA 0.268 45.464 45.100 0.161 0.000 0.919 458 G HN 0.301 nan 8.290 nan 0.000 0.574 459 F N 0.582 120.609 119.950 0.128 0.000 2.704 459 F HA 0.321 4.848 4.527 0.000 0.000 0.304 459 F C 2.533 178.346 175.800 0.022 0.000 1.094 459 F CA 0.836 58.908 58.000 0.120 0.000 1.275 459 F CB 0.214 39.269 39.000 0.091 0.000 1.073 459 F HN 0.448 nan 8.300 nan 0.000 0.586 460 R N 0.666 121.234 120.500 0.113 0.000 2.080 460 R HA -0.128 4.212 4.340 0.000 0.000 0.236 460 R C 2.436 178.663 176.300 -0.122 0.000 1.137 460 R CA 1.844 57.950 56.100 0.008 0.000 0.943 460 R CB -0.899 29.405 30.300 0.008 0.000 0.846 460 R HN 0.357 nan 8.270 nan 0.000 0.431 461 G N 0.854 109.558 108.800 -0.160 0.000 2.511 461 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 461 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 461 G C -0.993 173.692 174.900 -0.358 0.000 1.218 461 G CA 0.761 45.652 45.100 -0.348 0.000 0.788 461 G HN 0.349 nan 8.290 nan 0.000 0.560 462 P HA -0.083 nan 4.420 nan 0.000 0.215 462 P C 2.042 179.533 177.300 0.318 0.000 1.157 462 P CA 0.891 63.980 63.100 -0.020 0.000 0.874 462 P CB -0.168 31.458 31.700 -0.124 0.000 0.790 463 L N -1.319 120.052 121.223 0.245 0.000 2.201 463 L HA -0.124 4.216 4.340 0.000 0.000 0.212 463 L C 1.936 178.840 176.870 0.057 0.000 1.105 463 L CA 1.034 55.938 54.840 0.105 0.000 0.775 463 L CB -0.903 41.124 42.059 -0.053 0.000 0.913 463 L HN -0.031 nan 8.230 nan 0.000 0.440 464 N N -0.560 118.068 118.700 -0.119 0.000 2.348 464 N HA -0.211 4.529 4.740 0.000 0.000 0.185 464 N C 1.388 176.818 175.510 -0.134 0.000 1.019 464 N CA 1.074 53.987 53.050 -0.228 0.000 0.880 464 N CB -0.292 37.812 38.487 -0.640 0.000 0.965 464 N HN 0.357 nan 8.380 nan 0.000 0.437 465 W N 0.242 121.318 121.300 -0.374 0.000 2.350 465 W HA -0.106 4.554 4.660 -0.000 0.000 0.289 465 W C 1.422 177.485 176.519 -0.760 0.000 1.215 465 W CA 0.695 57.642 57.345 -0.664 0.000 1.236 465 W CB -0.887 27.922 29.460 -1.085 0.000 1.130 465 W HN 0.192 nan 8.180 nan 0.000 0.541 466 Y N -0.736 119.495 120.300 -0.114 0.000 2.546 466 Y HA 0.063 4.613 4.550 0.000 0.000 0.287 466 Y C 1.576 177.537 175.900 0.102 0.000 1.158 466 Y CA 0.716 58.904 58.100 0.146 0.000 1.307 466 Y CB -0.304 38.300 38.460 0.240 0.000 1.036 466 Y HN -0.185 nan 8.280 nan 0.000 0.532 467 R N 0.243 120.832 120.500 0.149 0.000 2.586 467 R HA 0.165 4.505 4.340 0.000 0.000 0.306 467 R C 0.011 176.350 176.300 0.066 0.000 1.079 467 R CA 0.046 56.206 56.100 0.101 0.000 1.083 467 R CB -0.043 30.291 30.300 0.056 0.000 1.306 467 R HN 0.199 nan 8.270 nan 0.000 0.567 468 N N 0.294 119.038 118.700 0.075 0.000 2.451 468 N HA 0.128 4.868 4.740 0.000 0.000 0.271 468 N C 0.709 176.289 175.510 0.116 0.000 1.410 468 N CA 0.008 53.092 53.050 0.058 0.000 0.884 468 N CB 0.699 39.180 38.487 -0.009 0.000 1.332 468 N HN 0.152 nan 8.380 nan 0.000 0.498 469 M N 0.365 120.050 119.600 0.142 0.000 2.067 469 M HA -0.164 4.316 4.480 0.000 0.000 0.260 469 M C 2.180 178.601 176.300 0.203 0.000 1.069 469 M CA 1.794 57.193 55.300 0.166 0.000 1.117 469 M CB -0.282 32.383 32.600 0.108 0.000 1.334 469 M HN 0.184 nan 8.290 nan 0.000 0.407 470 E N 0.641 120.955 120.200 0.189 0.000 2.077 470 E HA -0.222 4.128 4.350 0.000 0.000 0.193 470 E C 2.117 178.894 176.600 0.295 0.000 0.989 470 E CA 1.304 57.887 56.400 0.306 0.000 0.800 470 E CB 0.056 29.897 29.700 0.234 0.000 0.746 470 E HN 0.287 nan 8.360 nan 0.000 0.452 471 R N 0.329 120.932 120.500 0.171 0.000 2.091 471 R HA -0.113 4.227 4.340 0.000 0.000 0.238 471 R C 2.147 178.533 176.300 0.143 0.000 1.136 471 R CA 1.913 58.076 56.100 0.105 0.000 0.959 471 R CB -0.077 30.239 30.300 0.026 0.000 0.856 471 R HN 0.227 nan 8.270 nan 0.000 0.437 472 N N -0.645 118.166 118.700 0.185 0.000 2.106 472 N HA -0.195 4.545 4.740 0.000 0.000 0.188 472 N C 1.187 176.886 175.510 0.316 0.000 1.029 472 N CA 1.199 54.392 53.050 0.239 0.000 0.848 472 N CB -0.596 38.044 38.487 0.255 0.000 1.007 472 N HN 0.286 nan 8.380 nan 0.000 0.423 473 W N 2.586 123.957 121.300 0.118 0.000 2.317 473 W HA -0.161 4.499 4.660 0.000 0.000 0.318 473 W C 1.894 178.467 176.519 0.090 0.000 1.227 473 W CA 1.646 59.046 57.345 0.091 0.000 1.269 473 W CB -0.403 29.094 29.460 0.061 0.000 1.155 473 W HN -0.006 nan 8.180 nan 0.000 0.484 474 K N -1.461 118.928 120.400 -0.017 0.000 2.147 474 K HA -0.223 4.097 4.320 0.000 0.000 0.205 474 K C 1.908 178.490 176.600 -0.031 0.000 1.049 474 K CA 1.648 57.814 56.287 -0.201 0.000 0.936 474 K CB -0.893 31.548 32.500 -0.098 0.000 0.722 474 K HN 0.264 nan 8.250 nan 0.000 0.446 475 W N 1.339 122.567 121.300 -0.120 0.000 2.409 475 W HA -0.032 4.628 4.660 0.000 0.000 0.299 475 W C 2.054 178.561 176.519 -0.021 0.000 1.203 475 W CA 1.367 58.628 57.345 -0.139 0.000 1.298 475 W CB -0.370 28.963 29.460 -0.212 0.000 1.127 475 W HN 0.013 nan 8.180 nan 0.000 0.528 476 A N -0.811 122.003 122.820 -0.010 0.000 2.067 476 A HA -0.167 4.153 4.320 0.000 0.000 0.219 476 A C 1.924 179.504 177.584 -0.008 0.000 1.158 476 A CA 1.684 53.740 52.037 0.031 0.000 0.661 476 A CB -1.376 17.761 19.000 0.229 0.000 0.801 476 A HN 0.360 nan 8.150 nan 0.000 0.452 477 C N -0.435 118.808 119.300 -0.096 0.000 2.432 477 C HA -0.020 4.440 4.460 0.000 0.000 0.280 477 C C 2.393 177.335 174.990 -0.079 0.000 1.353 477 C CA 0.980 59.916 59.018 -0.137 0.000 1.766 477 C CB -0.963 26.614 27.740 -0.271 0.000 1.924 477 C HN 0.585 nan 8.230 nan 0.000 0.509 478 K N 1.621 121.991 120.400 -0.051 0.000 2.519 478 K HA -0.089 4.231 4.320 0.000 0.000 0.196 478 K C 1.869 178.512 176.600 0.070 0.000 1.041 478 K CA 1.365 57.652 56.287 -0.000 0.000 0.954 478 K CB -0.118 32.368 32.500 -0.024 0.000 0.774 478 K HN 0.676 nan 8.250 nan 0.000 0.480 479 S N 0.663 116.380 115.700 0.029 0.000 2.461 479 S HA -0.012 4.458 4.470 0.000 0.000 0.228 479 S C 0.969 175.523 174.600 -0.078 0.000 1.005 479 S CA 0.125 58.251 58.200 -0.123 0.000 0.942 479 S CB -0.420 62.569 63.200 -0.352 0.000 0.776 479 S HN 0.367 nan 8.310 nan 0.000 0.514 480 L N 0.821 122.019 121.223 -0.041 0.000 3.634 480 L HA -0.190 4.150 4.340 0.000 0.000 0.423 480 L C 1.030 177.916 176.870 0.027 0.000 1.253 480 L CA 0.050 54.884 54.840 -0.009 0.000 0.885 480 L CB -2.381 39.678 42.059 -0.000 0.000 1.789 480 L HN 0.644 nan 8.230 nan 0.000 0.904 481 G N 0.347 109.162 108.800 0.025 0.000 2.283 481 G HA2 -0.349 3.611 3.960 0.000 0.000 0.280 481 G HA3 -0.349 3.611 3.960 0.000 0.000 0.280 481 G C 0.661 175.707 174.900 0.243 0.000 1.029 481 G CA 0.791 46.003 45.100 0.187 0.000 0.840 481 G HN 0.855 nan 8.290 nan 0.000 0.505 482 R N -0.788 119.756 120.500 0.073 0.000 2.707 482 R HA 0.599 4.939 4.340 0.000 0.000 0.270 482 R C 0.237 176.603 176.300 0.110 0.000 1.083 482 R CA -0.190 55.938 56.100 0.047 0.000 1.182 482 R CB 0.940 31.206 30.300 -0.058 0.000 1.084 482 R HN 0.226 nan 8.270 nan 0.000 0.528 483 K N 1.047 121.494 120.400 0.077 0.000 2.168 483 K HA 0.384 4.704 4.320 0.000 0.000 0.239 483 K C -0.341 176.248 176.600 -0.020 0.000 0.999 483 K CA -0.866 55.478 56.287 0.094 0.000 0.900 483 K CB 1.300 33.835 32.500 0.057 0.000 1.111 483 K HN 0.440 nan 8.250 nan 0.000 0.452 484 I N 2.726 123.272 120.570 -0.040 0.000 2.304 484 I HA 0.071 4.241 4.170 0.000 0.000 0.291 484 I C 0.614 176.721 176.117 -0.016 0.000 1.018 484 I CA -0.006 61.254 61.300 -0.067 0.000 1.260 484 I CB 0.625 38.550 38.000 -0.126 0.000 1.390 484 I HN 0.406 nan 8.210 nan 0.000 0.475 485 L N 7.040 128.272 121.223 0.015 0.000 2.693 485 L HA 0.314 4.654 4.340 0.000 0.000 0.235 485 L C 0.655 177.636 176.870 0.184 0.000 1.127 485 L CA -0.052 54.816 54.840 0.047 0.000 0.914 485 L CB -0.132 41.956 42.059 0.049 0.000 1.193 485 L HN 0.557 nan 8.230 nan 0.000 0.502 486 I N -3.105 117.564 120.570 0.165 0.000 2.970 486 I HA 0.438 4.608 4.170 0.000 0.000 0.310 486 I C -2.246 174.029 176.117 0.264 0.000 1.010 486 I CA -2.454 58.967 61.300 0.200 0.000 1.228 486 I CB -0.202 37.893 38.000 0.159 0.000 1.433 486 I HN -0.232 nan 8.210 nan 0.000 0.573 487 P HA 0.255 nan 4.420 nan 0.000 0.267 487 P C -1.077 176.504 177.300 0.469 0.000 1.205 487 P CA 0.073 63.369 63.100 0.327 0.000 0.765 487 P CB 0.754 32.575 31.700 0.202 0.000 0.828 488 A N 3.621 126.732 122.820 0.485 0.000 2.475 488 A HA 0.759 5.079 4.320 0.000 0.000 0.301 488 A C -1.658 176.025 177.584 0.164 0.000 1.059 488 A CA -0.706 51.555 52.037 0.373 0.000 0.710 488 A CB 1.361 20.603 19.000 0.403 0.000 1.288 488 A HN 0.564 nan 8.150 nan 0.000 0.408 489 L N 2.262 123.361 121.223 -0.207 0.000 2.409 489 L HA 0.698 5.038 4.340 0.000 0.000 0.272 489 L C -1.404 175.380 176.870 -0.143 0.000 0.980 489 L CA -0.718 53.836 54.840 -0.476 0.000 0.826 489 L CB 1.960 43.143 42.059 -1.460 0.000 1.268 489 L HN 0.929 nan 8.230 nan 0.000 0.407 490 M N 5.667 125.275 119.600 0.014 0.000 2.114 490 M HA 0.461 4.941 4.480 0.000 0.000 0.332 490 M C -1.691 174.637 176.300 0.046 0.000 1.014 490 M CA -0.323 55.058 55.300 0.134 0.000 0.956 490 M CB 1.399 34.125 32.600 0.210 0.000 1.551 490 M HN 0.206 nan 8.290 nan 0.000 0.427 491 V N 4.692 124.626 119.914 0.034 0.000 2.384 491 V HA 0.626 4.746 4.120 0.000 0.000 0.287 491 V C 0.069 176.198 176.094 0.058 0.000 1.020 491 V CA -0.606 61.708 62.300 0.023 0.000 0.850 491 V CB 1.400 33.209 31.823 -0.024 0.000 0.987 491 V HN 0.921 nan 8.190 nan 0.000 0.436 492 T N 1.976 116.585 114.554 0.091 0.000 2.943 492 T HA 0.859 5.209 4.350 0.000 0.000 0.284 492 T C -0.208 174.476 174.700 -0.027 0.000 1.015 492 T CA -0.617 61.549 62.100 0.110 0.000 1.042 492 T CB 2.051 71.064 68.868 0.242 0.000 1.055 492 T HN 0.971 nan 8.240 nan 0.000 0.500 493 A N 0.910 123.700 122.820 -0.049 0.000 2.319 493 A HA 0.502 4.822 4.320 0.000 0.000 0.310 493 A C 0.977 178.495 177.584 -0.109 0.000 1.152 493 A CA -0.761 51.176 52.037 -0.166 0.000 0.783 493 A CB 0.974 19.891 19.000 -0.138 0.000 1.184 493 A HN 1.081 nan 8.150 nan 0.000 0.474 494 E N 1.735 121.829 120.200 -0.177 0.000 2.097 494 E HA -0.192 4.158 4.350 0.000 0.000 0.196 494 E C 0.596 177.199 176.600 0.005 0.000 1.000 494 E CA 1.374 57.789 56.400 0.024 0.000 0.804 494 E CB 0.091 29.813 29.700 0.037 0.000 0.740 494 E HN 0.565 nan 8.360 nan 0.000 0.454 495 K N 1.010 121.328 120.400 -0.136 0.000 2.440 495 K HA 0.066 4.386 4.320 0.000 0.000 0.206 495 K C -0.346 175.776 176.600 -0.797 0.000 1.025 495 K CA -0.090 55.978 56.287 -0.365 0.000 1.135 495 K CB 0.435 32.762 32.500 -0.288 0.000 0.856 495 K HN 0.047 nan 8.250 nan 0.000 0.502 496 D N 0.610 120.767 120.400 -0.405 0.000 2.325 496 D HA 0.057 4.697 4.640 0.000 0.000 0.251 496 D C 0.188 176.370 176.300 -0.198 0.000 1.196 496 D CA -0.265 53.541 54.000 -0.324 0.000 0.866 496 D CB 0.183 40.928 40.800 -0.092 0.000 1.101 496 D HN 0.048 nan 8.370 nan 0.000 0.476 497 F N 2.656 122.589 119.950 -0.028 0.000 2.765 497 F HA 0.028 4.555 4.527 -0.000 0.000 0.302 497 F C 1.818 177.561 175.800 -0.095 0.000 1.111 497 F CA -0.477 57.492 58.000 -0.052 0.000 1.359 497 F CB 0.660 39.627 39.000 -0.055 0.000 1.097 497 F HN 0.306 nan 8.300 nan 0.000 0.577 498 V N 0.094 120.035 119.914 0.045 0.000 2.743 498 V HA 0.204 4.324 4.120 0.000 0.000 0.237 498 V C 0.734 176.902 176.094 0.124 0.000 1.113 498 V CA 0.595 62.915 62.300 0.034 0.000 1.141 498 V CB 0.392 32.225 31.823 0.018 0.000 0.873 498 V HN 0.104 nan 8.190 nan 0.000 0.486 499 L N 2.092 123.382 121.223 0.112 0.000 2.556 499 L HA 0.394 4.734 4.340 0.000 0.000 0.245 499 L C -0.193 176.736 176.870 0.098 0.000 1.174 499 L CA -0.396 54.520 54.840 0.126 0.000 1.117 499 L CB 0.944 43.075 42.059 0.120 0.000 1.409 499 L HN 0.057 nan 8.230 nan 0.000 0.411 500 V N 3.810 123.785 119.914 0.101 0.000 2.763 500 V HA 0.019 4.139 4.120 0.000 0.000 0.306 500 V C -0.944 175.201 176.094 0.085 0.000 1.059 500 V CA -0.618 61.740 62.300 0.097 0.000 1.138 500 V CB 1.457 33.333 31.823 0.090 0.000 0.940 500 V HN 0.425 nan 8.190 nan 0.000 0.489 501 P HA -0.202 nan 4.420 nan 0.000 0.216 501 P C 1.520 178.843 177.300 0.038 0.000 1.150 501 P CA 1.206 64.362 63.100 0.093 0.000 0.837 501 P CB 0.097 31.882 31.700 0.141 0.000 0.786 502 Q N -0.913 118.900 119.800 0.020 0.000 2.291 502 Q HA -0.111 4.229 4.340 0.000 0.000 0.206 502 Q C 1.829 177.809 176.000 -0.034 0.000 0.976 502 Q CA 1.550 57.339 55.803 -0.022 0.000 0.875 502 Q CB -1.375 27.351 28.738 -0.020 0.000 0.927 502 Q HN 0.219 nan 8.270 nan 0.000 0.450 503 M N 0.880 120.484 119.600 0.006 0.000 2.539 503 M HA -0.056 4.424 4.480 0.000 0.000 0.261 503 M C 1.409 177.698 176.300 -0.018 0.000 1.069 503 M CA 1.447 56.753 55.300 0.009 0.000 1.081 503 M CB -0.072 32.561 32.600 0.055 0.000 1.412 503 M HN 0.491 nan 8.290 nan 0.000 0.482 504 S N -0.534 115.155 115.700 -0.017 0.000 2.556 504 S HA -0.032 4.438 4.470 0.000 0.000 0.216 504 S C 1.582 176.148 174.600 -0.056 0.000 0.970 504 S CA -0.251 57.937 58.200 -0.020 0.000 0.912 504 S CB -0.271 62.945 63.200 0.027 0.000 0.790 504 S HN 0.646 nan 8.310 nan 0.000 0.504 505 Q N 1.150 120.869 119.800 -0.134 0.000 2.170 505 Q HA -0.146 4.194 4.340 0.000 0.000 0.203 505 Q C 0.957 176.832 176.000 -0.209 0.000 0.976 505 Q CA 1.646 57.318 55.803 -0.220 0.000 0.858 505 Q CB -0.919 27.612 28.738 -0.344 0.000 0.907 505 Q HN 0.825 nan 8.270 nan 0.000 0.433 506 H N -0.484 118.600 119.070 0.022 0.000 2.524 506 H HA 0.263 4.819 4.556 0.000 0.000 0.280 506 H C 1.342 176.714 175.328 0.073 0.000 1.018 506 H CA -0.160 55.911 56.048 0.039 0.000 1.165 506 H CB 0.222 30.018 29.762 0.057 0.000 1.411 506 H HN 0.203 nan 8.280 nan 0.000 0.569 507 M N 0.773 120.448 119.600 0.126 0.000 2.279 507 M HA -0.151 4.329 4.480 0.000 0.000 0.264 507 M C 1.688 178.054 176.300 0.111 0.000 1.062 507 M CA 1.244 56.612 55.300 0.114 0.000 1.099 507 M CB 0.179 32.775 32.600 -0.006 0.000 1.394 507 M HN 0.408 nan 8.290 nan 0.000 0.426 508 E N -0.146 120.094 120.200 0.068 0.000 2.418 508 E HA -0.157 4.193 4.350 0.000 0.000 0.197 508 E C 0.782 177.366 176.600 -0.025 0.000 1.026 508 E CA 0.875 57.293 56.400 0.030 0.000 0.862 508 E CB -0.560 29.156 29.700 0.027 0.000 0.799 508 E HN 0.503 nan 8.360 nan 0.000 0.518 509 D N 0.602 120.965 120.400 -0.062 0.000 2.117 509 D HA -0.124 4.516 4.640 0.000 0.000 0.198 509 D C 1.321 177.397 176.300 -0.373 0.000 0.982 509 D CA 0.962 54.797 54.000 -0.276 0.000 0.828 509 D CB -0.368 40.174 40.800 -0.429 0.000 0.967 509 D HN 0.400 nan 8.370 nan 0.000 0.464 510 W N 0.288 121.574 121.300 -0.024 0.000 3.077 510 W HA 0.331 4.991 4.660 0.000 0.000 0.266 510 W C 0.390 176.879 176.519 -0.049 0.000 1.300 510 W CA -0.155 57.184 57.345 -0.010 0.000 1.586 510 W CB 0.525 30.029 29.460 0.074 0.000 1.103 510 W HN -0.227 nan 8.180 nan 0.000 0.652 511 I N 0.926 121.561 120.570 0.109 0.000 2.623 511 I HA 0.181 4.351 4.170 0.000 0.000 0.275 511 I C -1.880 174.215 176.117 -0.035 0.000 1.108 511 I CA -1.909 59.404 61.300 0.021 0.000 1.120 511 I CB 1.758 39.769 38.000 0.017 0.000 1.249 511 I HN -0.339 nan 8.210 nan 0.000 0.500 512 P HA -0.170 nan 4.420 nan 0.000 0.215 512 P C 0.729 177.964 177.300 -0.108 0.000 1.157 512 P CA 1.552 64.519 63.100 -0.222 0.000 0.874 512 P CB 0.050 31.460 31.700 -0.482 0.000 0.790 513 H N -1.169 117.948 119.070 0.078 0.000 2.704 513 H HA 0.236 4.792 4.556 -0.000 0.000 0.315 513 H C 0.264 175.675 175.328 0.139 0.000 1.117 513 H CA -0.836 55.272 56.048 0.100 0.000 1.129 513 H CB -1.133 28.691 29.762 0.103 0.000 1.439 513 H HN 0.106 nan 8.280 nan 0.000 0.528 514 L N 1.557 122.896 121.223 0.192 0.000 2.313 514 L HA 0.213 4.553 4.340 0.000 0.000 0.282 514 L C 0.076 177.041 176.870 0.159 0.000 1.092 514 L CA -0.165 54.780 54.840 0.175 0.000 0.831 514 L CB 0.471 42.602 42.059 0.119 0.000 1.159 514 L HN -0.004 nan 8.230 nan 0.000 0.442 515 K N 5.225 125.726 120.400 0.168 0.000 2.139 515 K HA 0.634 4.954 4.320 0.000 0.000 0.243 515 K C -0.678 175.955 176.600 0.056 0.000 0.983 515 K CA -0.857 55.508 56.287 0.132 0.000 0.890 515 K CB 1.532 34.158 32.500 0.210 0.000 1.090 515 K HN 0.577 nan 8.250 nan 0.000 0.445 516 R N -0.192 120.340 120.500 0.053 0.000 2.807 516 R HA 0.524 4.864 4.340 0.000 0.000 0.276 516 R C -0.512 175.811 176.300 0.037 0.000 0.979 516 R CA -0.955 55.168 56.100 0.038 0.000 0.928 516 R CB 2.134 32.465 30.300 0.053 0.000 1.191 516 R HN 0.789 nan 8.270 nan 0.000 0.471 517 G N 0.064 108.885 108.800 0.035 0.000 2.574 517 G HA2 0.491 4.451 3.960 0.000 0.000 0.299 517 G HA3 0.491 4.451 3.960 0.000 0.000 0.299 517 G C -1.890 173.081 174.900 0.117 0.000 1.298 517 G CA -0.299 44.834 45.100 0.056 0.000 0.952 517 G HN 0.587 nan 8.290 nan 0.000 0.477 518 H N -0.385 118.686 119.070 0.003 0.000 2.947 518 H HA 0.574 5.130 4.556 0.000 0.000 0.354 518 H C -1.116 174.210 175.328 -0.002 0.000 1.085 518 H CA -0.642 55.407 56.048 0.002 0.000 1.253 518 H CB 1.376 31.142 29.762 0.007 0.000 1.757 518 H HN 0.398 nan 8.280 nan 0.000 0.523 519 I N 4.200 124.455 120.570 -0.525 0.000 2.389 519 I HA 0.261 4.431 4.170 0.000 0.000 0.288 519 I C -0.034 175.821 176.117 -0.436 0.000 0.999 519 I CA -0.726 60.367 61.300 -0.345 0.000 1.129 519 I CB 1.785 39.663 38.000 -0.204 0.000 1.288 519 I HN 0.528 nan 8.210 nan 0.000 0.444 520 E N 3.584 123.652 120.200 -0.219 0.000 2.373 520 E HA 0.055 4.405 4.350 0.000 0.000 0.263 520 E C -0.079 176.468 176.600 -0.089 0.000 1.073 520 E CA -0.155 56.178 56.400 -0.111 0.000 0.894 520 E CB 0.576 30.274 29.700 -0.002 0.000 1.008 520 E HN 0.639 nan 8.360 nan 0.000 0.420 521 D N 0.244 120.612 120.400 -0.052 0.000 2.945 521 D HA -0.199 4.441 4.640 0.000 0.000 0.225 521 D C -1.503 174.755 176.300 -0.069 0.000 1.158 521 D CA 0.513 54.489 54.000 -0.039 0.000 0.805 521 D CB -1.132 39.655 40.800 -0.021 0.000 1.098 521 D HN 0.349 nan 8.370 nan 0.000 0.426 522 C N 0.301 119.536 119.300 -0.109 0.000 2.345 522 C HA 0.887 5.347 4.460 0.000 0.000 0.323 522 C C 1.263 176.159 174.990 -0.156 0.000 1.276 522 C CA 0.216 59.158 59.018 -0.125 0.000 1.543 522 C CB 0.306 27.956 27.740 -0.150 0.000 2.211 522 C HN 0.469 nan 8.230 nan 0.000 0.493 523 G N 2.594 111.309 108.800 -0.141 0.000 2.531 523 G HA2 0.190 4.150 3.960 0.000 0.000 0.253 523 G HA3 0.190 4.150 3.960 0.000 0.000 0.253 523 G C 0.666 175.445 174.900 -0.202 0.000 1.439 523 G CA 0.236 45.214 45.100 -0.203 0.000 1.056 523 G HN 0.947 nan 8.290 nan 0.000 0.555 524 H N -1.147 117.682 119.070 -0.401 0.000 2.387 524 H HA -0.063 4.493 4.556 0.000 0.000 0.299 524 H C 0.882 175.925 175.328 -0.476 0.000 1.090 524 H CA 1.258 56.978 56.048 -0.547 0.000 1.332 524 H CB -0.073 29.129 29.762 -0.934 0.000 1.386 524 H HN 0.434 nan 8.280 nan 0.000 0.516 525 W N 1.723 122.982 121.300 -0.069 0.000 1.694 525 W HA 0.211 4.871 4.660 0.000 0.000 0.425 525 W C 1.269 177.590 176.519 -0.330 0.000 0.615 525 W CA -0.045 57.172 57.345 -0.215 0.000 2.237 525 W CB -0.262 29.105 29.460 -0.155 0.000 1.478 525 W HN 0.034 nan 8.180 nan 0.000 0.427 526 T N 0.175 114.545 114.554 -0.308 0.000 2.620 526 T HA -0.380 3.970 4.350 0.000 0.000 0.267 526 T C 1.656 176.205 174.700 -0.251 0.000 1.044 526 T CA 2.128 64.059 62.100 -0.281 0.000 1.161 526 T CB -0.156 68.523 68.868 -0.315 0.000 0.862 526 T HN 0.307 nan 8.240 nan 0.000 0.438 527 Q N 0.375 119.962 119.800 -0.354 0.000 2.181 527 Q HA 0.075 4.415 4.340 0.000 0.000 0.205 527 Q C 2.250 178.174 176.000 -0.127 0.000 0.980 527 Q CA 1.357 57.017 55.803 -0.238 0.000 0.862 527 Q CB -0.395 28.120 28.738 -0.373 0.000 0.905 527 Q HN 0.561 nan 8.270 nan 0.000 0.429 528 M N -0.627 118.892 119.600 -0.136 0.000 2.357 528 M HA -0.054 4.426 4.480 0.000 0.000 0.266 528 M C 1.453 177.669 176.300 -0.139 0.000 1.095 528 M CA 0.775 56.023 55.300 -0.088 0.000 1.156 528 M CB 0.106 32.645 32.600 -0.102 0.000 1.365 528 M HN 0.122 nan 8.290 nan 0.000 0.447 529 D N 0.956 121.295 120.400 -0.101 0.000 2.091 529 D HA -0.074 4.566 4.640 0.000 0.000 0.199 529 D C 0.595 176.817 176.300 -0.129 0.000 0.980 529 D CA 1.174 55.126 54.000 -0.082 0.000 0.831 529 D CB 0.426 41.201 40.800 -0.042 0.000 0.987 529 D HN 0.029 nan 8.370 nan 0.000 0.460 530 K N 0.514 120.826 120.400 -0.146 0.000 3.206 530 K HA 0.215 4.535 4.320 0.000 0.000 0.180 530 K C -2.006 174.500 176.600 -0.156 0.000 1.088 530 K CA -1.308 54.893 56.287 -0.144 0.000 0.872 530 K CB 1.830 34.261 32.500 -0.114 0.000 0.976 530 K HN 0.155 nan 8.250 nan 0.000 0.564 531 P HA -0.163 nan 4.420 nan 0.000 0.215 531 P C 1.200 178.432 177.300 -0.113 0.000 1.153 531 P CA 1.378 64.351 63.100 -0.213 0.000 0.853 531 P CB 0.264 31.633 31.700 -0.552 0.000 0.788 532 T N 0.171 114.648 114.554 -0.129 0.000 2.708 532 T HA -0.139 4.211 4.350 0.000 0.000 0.266 532 T C 1.741 176.419 174.700 -0.038 0.000 1.037 532 T CA 1.727 63.788 62.100 -0.066 0.000 1.146 532 T CB -0.565 68.262 68.868 -0.069 0.000 0.865 532 T HN 0.199 nan 8.240 nan 0.000 0.435 533 E N 0.467 120.637 120.200 -0.051 0.000 2.072 533 E HA -0.044 4.306 4.350 0.000 0.000 0.191 533 E C 2.312 178.900 176.600 -0.020 0.000 0.985 533 E CA 0.519 56.898 56.400 -0.034 0.000 0.801 533 E CB -0.515 29.154 29.700 -0.051 0.000 0.750 533 E HN 0.203 nan 8.360 nan 0.000 0.452 534 V N 1.514 121.412 119.914 -0.028 0.000 2.287 534 V HA -0.346 3.774 4.120 0.000 0.000 0.248 534 V C 1.734 177.848 176.094 0.033 0.000 1.053 534 V CA 2.187 64.487 62.300 -0.000 0.000 1.027 534 V CB -0.673 31.150 31.823 0.000 0.000 0.646 534 V HN 0.341 nan 8.190 nan 0.000 0.447 535 N N -0.478 118.244 118.700 0.036 0.000 2.069 535 N HA -0.263 4.477 4.740 0.000 0.000 0.191 535 N C 1.957 177.499 175.510 0.053 0.000 1.031 535 N CA 1.544 54.626 53.050 0.054 0.000 0.852 535 N CB -0.181 38.338 38.487 0.054 0.000 1.018 535 N HN 0.580 nan 8.380 nan 0.000 0.423 536 Q N 0.616 120.440 119.800 0.041 0.000 2.084 536 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 536 Q C 2.138 178.176 176.000 0.064 0.000 0.978 536 Q CA 1.016 56.848 55.803 0.047 0.000 0.844 536 Q CB -0.025 28.733 28.738 0.033 0.000 0.898 536 Q HN 0.440 nan 8.270 nan 0.000 0.426 537 I N 0.418 121.022 120.570 0.056 0.000 2.179 537 I HA -0.301 3.869 4.170 0.000 0.000 0.242 537 I C 2.112 178.298 176.117 0.116 0.000 1.088 537 I CA 1.131 62.473 61.300 0.071 0.000 1.357 537 I CB -0.200 37.820 38.000 0.033 0.000 1.051 537 I HN 0.213 nan 8.210 nan 0.000 0.409 538 L N 0.162 121.445 121.223 0.100 0.000 2.056 538 L HA -0.180 4.160 4.340 0.000 0.000 0.207 538 L C 2.485 179.452 176.870 0.163 0.000 1.078 538 L CA 1.372 56.301 54.840 0.149 0.000 0.749 538 L CB -0.394 41.716 42.059 0.086 0.000 0.901 538 L HN 0.213 nan 8.230 nan 0.000 0.433 539 I N -0.199 120.430 120.570 0.098 0.000 2.394 539 I HA -0.276 3.894 4.170 0.000 0.000 0.251 539 I C 2.658 178.837 176.117 0.104 0.000 1.136 539 I CA 1.192 62.540 61.300 0.081 0.000 1.425 539 I CB -0.216 37.839 38.000 0.092 0.000 1.079 539 I HN 0.225 nan 8.210 nan 0.000 0.425 540 K N 0.330 120.804 120.400 0.124 0.000 2.062 540 K HA -0.240 4.080 4.320 0.000 0.000 0.205 540 K C 2.153 178.840 176.600 0.146 0.000 1.051 540 K CA 1.450 57.809 56.287 0.120 0.000 0.941 540 K CB -0.236 32.333 32.500 0.115 0.000 0.719 540 K HN 0.320 nan 8.250 nan 0.000 0.440 541 W N 1.543 122.848 121.300 0.008 0.000 2.381 541 W HA -0.133 4.527 4.660 -0.000 0.000 0.301 541 W C 1.364 177.879 176.519 -0.008 0.000 1.205 541 W CA 1.131 58.480 57.345 0.006 0.000 1.285 541 W CB -0.265 29.197 29.460 0.002 0.000 1.133 541 W HN -0.006 nan 8.180 nan 0.000 0.521 542 L N 0.467 121.595 121.223 -0.159 0.000 2.046 542 L HA -0.235 4.105 4.340 0.000 0.000 0.208 542 L C 2.105 178.858 176.870 -0.194 0.000 1.077 542 L CA 1.826 56.416 54.840 -0.417 0.000 0.747 542 L CB -0.832 40.947 42.059 -0.467 0.000 0.896 542 L HN -0.112 nan 8.230 nan 0.000 0.432 543 D N -0.897 119.494 120.400 -0.016 0.000 2.219 543 D HA -0.118 4.522 4.640 0.000 0.000 0.205 543 D C 2.297 178.575 176.300 -0.037 0.000 0.970 543 D CA 1.468 55.496 54.000 0.047 0.000 0.851 543 D CB 0.097 40.943 40.800 0.076 0.000 0.943 543 D HN 0.366 nan 8.370 nan 0.000 0.488 544 S N -0.826 114.819 115.700 -0.092 0.000 2.468 544 S HA 0.038 4.508 4.470 0.000 0.000 0.226 544 S C 0.615 175.115 174.600 -0.166 0.000 1.051 544 S CA -0.085 58.059 58.200 -0.093 0.000 0.943 544 S CB 0.448 63.626 63.200 -0.037 0.000 0.810 544 S HN -0.070 nan 8.310 nan 0.000 0.509 545 D N 0.000 120.191 120.400 -0.348 0.000 6.856 545 D HA 0.000 4.640 4.640 0.000 0.000 0.175 545 D CA 0.000 53.758 54.000 -0.404 0.000 0.868 545 D CB 0.000 40.466 40.800 -0.556 0.000 0.688 545 D HN 0.000 nan 8.370 nan 0.000 0.683