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 1yuc_1_B DATA FIRST_RESID 300 DATA SEQUENCE SIPHLILELL KCEPDEPQVQ AKIMAYLQQE QANRSKHEKL STFGLMCKMA DATA SEQUENCE DQTLFSIVEW ARSSIFFREL KVDDQMKLLQ NCWSELLILD HIYRQVVHGK DATA SEQUENCE EGSIFLVTGQ QVDYSIIASQ AGATLNNLMS HAQELVAKLR SLQFDQREFV DATA SEQUENCE CLKFLVLFSL DVKNLENFQL VEGVQEQVNA ALLDYTMCNY PQQTEKFGQL DATA SEQUENCE LLRLPEIRAI SMQAEEYLYY KHLNGDVPYN NLLIEMLHAK 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 300 S HA 0.000 nan 4.470 nan 0.000 0.327 300 S C 0.000 174.654 174.600 0.089 0.000 1.055 300 S CA 0.000 58.212 58.200 0.020 0.000 1.107 300 S CB 0.000 63.204 63.200 0.007 0.000 0.593 301 I N 4.134 124.780 120.570 0.125 0.000 2.439 301 I HA 0.433 4.605 4.170 0.004 0.000 0.285 301 I C -2.460 173.735 176.117 0.131 0.000 1.021 301 I CA -2.218 59.203 61.300 0.202 0.000 1.091 301 I CB 2.092 40.193 38.000 0.167 0.000 1.242 301 I HN 0.159 nan 8.210 nan 0.000 0.439 302 P HA -0.086 nan 4.420 nan 0.000 0.265 302 P C 0.668 178.027 177.300 0.098 0.000 1.187 302 P CA 0.193 63.362 63.100 0.115 0.000 0.766 302 P CB 0.756 32.525 31.700 0.115 0.000 0.820 303 H N 2.375 121.452 119.070 0.012 0.000 2.357 303 H HA -0.180 4.377 4.556 0.002 0.000 0.296 303 H C 1.549 176.857 175.328 -0.033 0.000 1.108 303 H CA 2.024 58.067 56.048 -0.009 0.000 1.273 303 H CB -0.190 29.563 29.762 -0.014 0.000 1.367 303 H HN 0.273 nan 8.280 nan 0.000 0.498 304 L N 1.045 122.377 121.223 0.182 0.000 2.017 304 L HA -0.137 4.206 4.340 0.004 0.000 0.208 304 L C 2.624 179.460 176.870 -0.057 0.000 1.073 304 L CA 1.515 56.399 54.840 0.073 0.000 0.745 304 L CB -0.863 41.231 42.059 0.059 0.000 0.894 304 L HN 0.296 nan 8.230 nan 0.000 0.432 305 I N -1.029 119.514 120.570 -0.046 0.000 2.361 305 I HA -0.328 3.844 4.170 0.004 0.000 0.251 305 I C 2.381 178.438 176.117 -0.099 0.000 1.133 305 I CA 1.205 62.451 61.300 -0.089 0.000 1.413 305 I CB -0.328 37.613 38.000 -0.099 0.000 1.073 305 I HN 0.312 nan 8.210 nan 0.000 0.424 306 L N 0.100 121.257 121.223 -0.111 0.000 2.083 306 L HA -0.183 4.159 4.340 0.004 0.000 0.209 306 L C 2.624 179.403 176.870 -0.151 0.000 1.083 306 L CA 1.147 55.907 54.840 -0.133 0.000 0.752 306 L CB -0.552 41.391 42.059 -0.193 0.000 0.899 306 L HN 0.239 nan 8.230 nan 0.000 0.433 307 E N 0.240 120.322 120.200 -0.197 0.000 2.107 307 E HA -0.128 4.225 4.350 0.004 0.000 0.191 307 E C 2.352 178.875 176.600 -0.129 0.000 0.982 307 E CA 0.977 57.274 56.400 -0.171 0.000 0.809 307 E CB -0.136 29.459 29.700 -0.176 0.000 0.756 307 E HN 0.492 nan 8.360 nan 0.000 0.459 308 L N 0.341 121.472 121.223 -0.153 0.000 2.093 308 L HA -0.119 4.224 4.340 0.004 0.000 0.208 308 L C 2.545 179.464 176.870 0.081 0.000 1.085 308 L CA 0.652 55.423 54.840 -0.116 0.000 0.755 308 L CB -0.475 41.428 42.059 -0.260 0.000 0.904 308 L HN 0.089 nan 8.230 nan 0.000 0.435 309 L N -0.066 121.174 121.223 0.028 0.000 2.191 309 L HA -0.209 4.134 4.340 0.004 0.000 0.212 309 L C 2.441 179.365 176.870 0.090 0.000 1.103 309 L CA 1.223 56.104 54.840 0.067 0.000 0.769 309 L CB -0.402 41.668 42.059 0.018 0.000 0.908 309 L HN 0.252 nan 8.230 nan 0.000 0.438 310 K N -0.971 119.461 120.400 0.055 0.000 2.362 310 K HA -0.092 4.230 4.320 0.004 0.000 0.200 310 K C 1.911 178.574 176.600 0.106 0.000 1.046 310 K CA 0.845 57.165 56.287 0.055 0.000 0.952 310 K CB -0.170 32.335 32.500 0.008 0.000 0.753 310 K HN 0.382 nan 8.250 nan 0.000 0.466 311 C N 1.697 121.102 119.300 0.175 0.000 2.539 311 C HA 0.085 4.547 4.460 0.004 0.000 0.268 311 C C 0.662 175.872 174.990 0.367 0.000 1.395 311 C CA -0.305 58.859 59.018 0.244 0.000 1.757 311 C CB -0.654 27.264 27.740 0.298 0.000 1.851 311 C HN 0.322 nan 8.230 nan 0.000 0.545 312 E N 2.071 122.453 120.200 0.304 0.000 2.384 312 E HA 0.212 4.565 4.350 0.004 0.000 0.266 312 E C -2.038 174.678 176.600 0.194 0.000 1.012 312 E CA -0.915 55.640 56.400 0.258 0.000 0.901 312 E CB 0.116 29.933 29.700 0.194 0.000 0.967 312 E HN 0.356 nan 8.360 nan 0.000 0.435 313 P HA 0.086 nan 4.420 nan 0.000 0.276 313 P C -0.432 176.934 177.300 0.109 0.000 1.261 313 P CA -0.431 62.751 63.100 0.137 0.000 0.800 313 P CB 0.587 32.367 31.700 0.133 0.000 1.066 314 D N 1.174 121.626 120.400 0.086 0.000 2.352 314 D HA -0.020 4.622 4.640 0.004 0.000 0.245 314 D C 0.669 177.010 176.300 0.068 0.000 1.224 314 D CA 0.112 54.154 54.000 0.071 0.000 0.879 314 D CB 0.577 41.410 40.800 0.056 0.000 1.057 314 D HN 0.305 nan 8.370 nan 0.000 0.491 315 E N 3.176 123.420 120.200 0.075 0.000 2.086 315 E HA -0.190 4.163 4.350 0.004 0.000 0.200 315 E C -0.877 175.749 176.600 0.044 0.000 1.012 315 E CA 1.281 57.722 56.400 0.068 0.000 0.812 315 E CB -0.521 29.228 29.700 0.082 0.000 0.743 315 E HN 0.520 nan 8.360 nan 0.000 0.453 316 P HA -0.190 nan 4.420 nan 0.000 0.216 316 P C 1.342 178.656 177.300 0.023 0.000 1.150 316 P CA 1.369 64.484 63.100 0.024 0.000 0.837 316 P CB 0.047 31.762 31.700 0.025 0.000 0.786 317 Q N -0.045 119.773 119.800 0.030 0.000 2.079 317 Q HA -0.113 4.229 4.340 0.004 0.000 0.200 317 Q C 1.868 177.884 176.000 0.026 0.000 0.974 317 Q CA 1.797 57.617 55.803 0.028 0.000 0.840 317 Q CB -1.312 27.447 28.738 0.034 0.000 0.898 317 Q HN 0.001 nan 8.270 nan 0.000 0.430 318 V N 0.894 120.829 119.914 0.034 0.000 2.358 318 V HA -0.257 3.865 4.120 0.004 0.000 0.246 318 V C 2.479 178.584 176.094 0.018 0.000 1.047 318 V CA 2.116 64.435 62.300 0.031 0.000 1.035 318 V CB -0.788 31.063 31.823 0.048 0.000 0.658 318 V HN 0.566 nan 8.190 nan 0.000 0.452 319 Q N 0.330 120.139 119.800 0.015 0.000 2.061 319 Q HA -0.226 4.117 4.340 0.004 0.000 0.204 319 Q C 2.225 178.222 176.000 -0.005 0.000 0.984 319 Q CA 2.256 58.058 55.803 -0.002 0.000 0.846 319 Q CB -0.344 28.389 28.738 -0.009 0.000 0.902 319 Q HN 0.595 nan 8.270 nan 0.000 0.421 320 A N 1.109 123.930 122.820 0.002 0.000 1.902 320 A HA -0.221 4.101 4.320 0.004 0.000 0.217 320 A C 2.064 179.655 177.584 0.010 0.000 1.181 320 A CA 1.720 53.759 52.037 0.003 0.000 0.623 320 A CB -0.615 18.389 19.000 0.006 0.000 0.818 320 A HN 0.441 nan 8.150 nan 0.000 0.443 321 K N -0.319 120.089 120.400 0.014 0.000 2.026 321 K HA -0.076 4.246 4.320 0.004 0.000 0.208 321 K C 1.834 178.456 176.600 0.036 0.000 1.048 321 K CA 1.660 57.959 56.287 0.020 0.000 0.929 321 K CB -0.298 32.206 32.500 0.008 0.000 0.713 321 K HN 0.507 nan 8.250 nan 0.000 0.439 322 I N 0.679 121.258 120.570 0.015 0.000 2.315 322 I HA -0.250 3.923 4.170 0.004 0.000 0.248 322 I C 2.558 178.715 176.117 0.067 0.000 1.117 322 I CA 0.785 62.097 61.300 0.020 0.000 1.404 322 I CB -0.151 37.841 38.000 -0.013 0.000 1.071 322 I HN 0.317 nan 8.210 nan 0.000 0.419 323 M N 1.359 120.976 119.600 0.027 0.000 2.086 323 M HA -0.127 4.356 4.480 0.004 0.000 0.261 323 M C 2.298 178.614 176.300 0.027 0.000 1.067 323 M CA 2.242 57.549 55.300 0.012 0.000 1.116 323 M CB -0.444 32.145 32.600 -0.019 0.000 1.348 323 M HN 0.169 nan 8.290 nan 0.000 0.407 324 A N -0.965 121.874 122.820 0.032 0.000 1.933 324 A HA -0.203 4.120 4.320 0.004 0.000 0.218 324 A C 2.167 179.772 177.584 0.035 0.000 1.175 324 A CA 1.827 53.877 52.037 0.022 0.000 0.628 324 A CB -1.462 17.551 19.000 0.020 0.000 0.814 324 A HN 0.754 nan 8.150 nan 0.000 0.444 325 Y N 0.578 120.848 120.300 -0.051 0.000 2.145 325 Y HA -0.175 4.377 4.550 0.004 0.000 0.286 325 Y C 1.923 177.787 175.900 -0.059 0.000 1.145 325 Y CA 1.978 60.041 58.100 -0.061 0.000 1.148 325 Y CB -0.314 38.103 38.460 -0.073 0.000 0.981 325 Y HN 0.211 nan 8.280 nan 0.000 0.507 326 L N -0.061 121.233 121.223 0.119 0.000 2.056 326 L HA -0.245 4.098 4.340 0.004 0.000 0.207 326 L C 2.549 179.368 176.870 -0.084 0.000 1.078 326 L CA 1.594 56.441 54.840 0.011 0.000 0.749 326 L CB -0.677 41.422 42.059 0.067 0.000 0.901 326 L HN 0.295 nan 8.230 nan 0.000 0.433 327 Q N -0.355 119.409 119.800 -0.060 0.000 2.084 327 Q HA -0.249 4.093 4.340 0.004 0.000 0.202 327 Q C 2.295 178.234 176.000 -0.101 0.000 0.978 327 Q CA 1.577 57.339 55.803 -0.068 0.000 0.844 327 Q CB -0.084 28.625 28.738 -0.047 0.000 0.898 327 Q HN 0.566 nan 8.270 nan 0.000 0.426 328 Q N 0.061 119.781 119.800 -0.134 0.000 2.119 328 Q HA -0.188 4.154 4.340 0.004 0.000 0.201 328 Q C 1.878 177.757 176.000 -0.202 0.000 0.972 328 Q CA 0.952 56.662 55.803 -0.154 0.000 0.847 328 Q CB 0.009 28.650 28.738 -0.162 0.000 0.903 328 Q HN 0.219 nan 8.270 nan 0.000 0.433 329 E N 1.220 121.240 120.200 -0.299 0.000 2.058 329 E HA -0.255 4.097 4.350 0.004 0.000 0.194 329 E C 1.889 178.387 176.600 -0.171 0.000 0.997 329 E CA 1.547 57.765 56.400 -0.304 0.000 0.801 329 E CB 0.022 29.487 29.700 -0.392 0.000 0.746 329 E HN 0.180 nan 8.360 nan 0.000 0.450 330 Q N -0.570 119.151 119.800 -0.132 0.000 2.096 330 Q HA 0.102 4.444 4.340 0.004 0.000 0.197 330 Q C 1.934 177.887 176.000 -0.079 0.000 0.964 330 Q CA 1.706 57.457 55.803 -0.088 0.000 0.838 330 Q CB -0.454 28.243 28.738 -0.068 0.000 0.906 330 Q HN 0.296 nan 8.270 nan 0.000 0.444 331 A N 0.637 123.407 122.820 -0.083 0.000 1.933 331 A HA -0.152 4.170 4.320 0.004 0.000 0.218 331 A C 1.569 179.112 177.584 -0.068 0.000 1.175 331 A CA 1.622 53.617 52.037 -0.070 0.000 0.628 331 A CB -0.599 18.360 19.000 -0.067 0.000 0.814 331 A HN 0.433 nan 8.150 nan 0.000 0.444 332 N N 0.396 119.046 118.700 -0.082 0.000 2.501 332 N HA -0.005 4.737 4.740 0.004 0.000 0.195 332 N C 0.174 175.646 175.510 -0.063 0.000 1.213 332 N CA 0.414 53.420 53.050 -0.073 0.000 0.864 332 N CB -0.109 38.325 38.487 -0.088 0.000 0.999 332 N HN 0.739 nan 8.380 nan 0.000 0.454 333 R N -1.191 119.273 120.500 -0.060 0.000 2.686 333 R HA 0.494 4.836 4.340 0.004 0.000 0.286 333 R C -0.084 176.192 176.300 -0.040 0.000 0.969 333 R CA -0.665 55.408 56.100 -0.045 0.000 0.898 333 R CB 1.225 31.497 30.300 -0.046 0.000 1.183 333 R HN -0.226 nan 8.270 nan 0.000 0.456 334 S N 0.517 116.202 115.700 -0.025 0.000 2.572 334 S HA -0.054 4.418 4.470 0.004 0.000 0.267 334 S C 1.153 175.710 174.600 -0.070 0.000 1.361 334 S CA -0.013 58.168 58.200 -0.032 0.000 1.009 334 S CB 0.600 63.809 63.200 0.015 0.000 0.888 334 S HN 0.826 nan 8.310 nan 0.000 0.553 335 K N 1.384 121.691 120.400 -0.155 0.000 2.280 335 K HA -0.117 4.205 4.320 0.004 0.000 0.202 335 K C 0.881 177.322 176.600 -0.265 0.000 1.047 335 K CA 1.523 57.668 56.287 -0.237 0.000 0.942 335 K CB -0.407 31.885 32.500 -0.345 0.000 0.739 335 K HN 0.672 nan 8.250 nan 0.000 0.457 336 H N 1.448 120.514 119.070 -0.008 0.000 2.539 336 H HA 0.079 4.638 4.556 0.004 0.000 0.267 336 H C 0.370 175.696 175.328 -0.003 0.000 0.982 336 H CA 0.877 56.923 56.048 -0.004 0.000 1.146 336 H CB 0.373 30.133 29.762 -0.004 0.000 1.382 336 H HN 0.668 nan 8.280 nan 0.000 0.577 337 E N -0.174 120.065 120.200 0.065 0.000 2.945 337 E HA 0.111 4.463 4.350 0.004 0.000 0.196 337 E C -0.304 176.302 176.600 0.010 0.000 0.965 337 E CA -0.530 55.894 56.400 0.041 0.000 1.270 337 E CB 0.617 30.338 29.700 0.035 0.000 1.045 337 E HN -0.133 nan 8.360 nan 0.000 0.474 338 K N 1.511 121.909 120.400 -0.002 0.000 2.436 338 K HA 0.202 4.524 4.320 0.004 0.000 0.275 338 K C 0.382 176.983 176.600 0.001 0.000 0.999 338 K CA -0.039 56.239 56.287 -0.014 0.000 0.980 338 K CB 1.108 33.593 32.500 -0.024 0.000 0.919 338 K HN 0.251 nan 8.250 nan 0.000 0.484 339 L N 1.840 123.060 121.223 -0.006 0.000 2.417 339 L HA 0.037 4.380 4.340 0.004 0.000 0.268 339 L C 1.198 178.083 176.870 0.025 0.000 1.158 339 L CA -0.148 54.698 54.840 0.009 0.000 0.819 339 L CB 0.751 42.805 42.059 -0.008 0.000 1.112 339 L HN 0.727 nan 8.230 nan 0.000 0.458 340 S N 0.470 116.204 115.700 0.056 0.000 2.655 340 S HA 0.150 4.622 4.470 0.004 0.000 0.265 340 S C 1.051 175.698 174.600 0.078 0.000 1.240 340 S CA -0.441 57.804 58.200 0.076 0.000 0.986 340 S CB 1.282 64.553 63.200 0.119 0.000 0.985 340 S HN 0.641 nan 8.310 nan 0.000 0.562 341 T N 0.783 115.389 114.554 0.088 0.000 2.684 341 T HA -0.104 4.248 4.350 0.004 0.000 0.267 341 T C 1.259 176.018 174.700 0.099 0.000 1.036 341 T CA 1.876 64.022 62.100 0.076 0.000 1.148 341 T CB -0.691 68.225 68.868 0.080 0.000 0.863 341 T HN 0.590 nan 8.240 nan 0.000 0.436 342 F N 1.954 121.927 119.950 0.038 0.000 2.126 342 F HA -0.023 4.507 4.527 0.005 0.000 0.299 342 F C 2.363 178.192 175.800 0.048 0.000 1.096 342 F CA 1.373 59.407 58.000 0.056 0.000 1.255 342 F CB -0.871 38.167 39.000 0.063 0.000 0.997 342 F HN 0.167 nan 8.300 nan 0.000 0.479 343 G N 0.633 109.454 108.800 0.036 0.000 2.418 343 G HA2 -0.228 3.734 3.960 0.004 0.000 0.217 343 G HA3 -0.228 3.734 3.960 0.004 0.000 0.217 343 G C 1.798 176.635 174.900 -0.105 0.000 1.158 343 G CA 1.092 46.161 45.100 -0.052 0.000 0.771 343 G HN 0.440 nan 8.290 nan 0.000 0.545 344 L N 0.016 121.205 121.223 -0.056 0.000 2.046 344 L HA -0.087 4.255 4.340 0.004 0.000 0.208 344 L C 3.090 179.918 176.870 -0.070 0.000 1.077 344 L CA 0.816 55.630 54.840 -0.042 0.000 0.747 344 L CB -0.313 41.732 42.059 -0.022 0.000 0.896 344 L HN 0.152 nan 8.230 nan 0.000 0.432 345 M N -1.231 118.299 119.600 -0.118 0.000 2.159 345 M HA -0.209 4.273 4.480 0.004 0.000 0.263 345 M C 2.447 178.643 176.300 -0.173 0.000 1.063 345 M CA 1.397 56.619 55.300 -0.129 0.000 1.110 345 M CB -1.501 31.023 32.600 -0.126 0.000 1.374 345 M HN 0.397 nan 8.290 nan 0.000 0.411 346 C N 0.478 119.597 119.300 -0.302 0.000 2.432 346 C HA -0.134 4.328 4.460 0.004 0.000 0.277 346 C C 2.731 177.660 174.990 -0.103 0.000 1.249 346 C CA 0.797 59.661 59.018 -0.255 0.000 1.725 346 C CB -0.802 26.722 27.740 -0.359 0.000 2.028 346 C HN 0.535 nan 8.230 nan 0.000 0.477 347 K N 0.221 120.585 120.400 -0.061 0.000 2.148 347 K HA -0.151 4.171 4.320 0.004 0.000 0.204 347 K C 2.082 178.694 176.600 0.020 0.000 1.050 347 K CA 1.217 57.520 56.287 0.027 0.000 0.942 347 K CB -0.280 32.290 32.500 0.117 0.000 0.724 347 K HN 0.562 nan 8.250 nan 0.000 0.446 348 M N 0.546 120.146 119.600 0.001 0.000 2.117 348 M HA -0.164 4.319 4.480 0.004 0.000 0.262 348 M C 2.152 178.449 176.300 -0.004 0.000 1.065 348 M CA 1.717 57.014 55.300 -0.003 0.000 1.114 348 M CB -0.094 32.498 32.600 -0.013 0.000 1.361 348 M HN 0.160 nan 8.290 nan 0.000 0.408 349 A N -0.009 122.809 122.820 -0.004 0.000 1.902 349 A HA -0.241 4.081 4.320 0.004 0.000 0.217 349 A C 1.687 179.298 177.584 0.046 0.000 1.181 349 A CA 2.277 54.331 52.037 0.028 0.000 0.623 349 A CB -1.124 17.896 19.000 0.034 0.000 0.818 349 A HN 0.677 nan 8.150 nan 0.000 0.443 350 D N -0.985 119.433 120.400 0.030 0.000 2.104 350 D HA -0.191 4.451 4.640 0.004 0.000 0.194 350 D C 2.089 178.485 176.300 0.160 0.000 0.994 350 D CA 1.663 55.703 54.000 0.067 0.000 0.830 350 D CB -0.064 40.775 40.800 0.064 0.000 0.959 350 D HN 0.334 nan 8.370 nan 0.000 0.452 351 Q N -0.354 119.461 119.800 0.026 0.000 2.124 351 Q HA -0.090 4.253 4.340 0.004 0.000 0.202 351 Q C 2.387 178.429 176.000 0.070 0.000 0.977 351 Q CA 1.456 57.234 55.803 -0.041 0.000 0.850 351 Q CB -0.776 27.776 28.738 -0.310 0.000 0.901 351 Q HN 0.382 nan 8.270 nan 0.000 0.429 352 T N 1.959 116.545 114.554 0.053 0.000 2.746 352 T HA -0.089 4.263 4.350 0.004 0.000 0.267 352 T C 2.031 176.786 174.700 0.092 0.000 1.039 352 T CA 0.691 62.832 62.100 0.069 0.000 1.142 352 T CB -0.222 68.686 68.868 0.066 0.000 0.866 352 T HN 0.165 nan 8.240 nan 0.000 0.444 353 L N -0.379 120.897 121.223 0.088 0.000 2.042 353 L HA -0.088 4.255 4.340 0.004 0.000 0.210 353 L C 2.270 179.137 176.870 -0.006 0.000 1.076 353 L CA 1.487 56.348 54.840 0.035 0.000 0.749 353 L CB -0.454 41.585 42.059 -0.034 0.000 0.893 353 L HN 0.239 nan 8.230 nan 0.000 0.432 354 F N -0.876 119.055 119.950 -0.031 0.000 2.126 354 F HA -0.282 4.246 4.527 0.003 0.000 0.299 354 F C 2.978 178.778 175.800 -0.000 0.000 1.096 354 F CA 1.814 59.795 58.000 -0.032 0.000 1.255 354 F CB -0.587 38.369 39.000 -0.074 0.000 0.997 354 F HN 0.033 nan 8.300 nan 0.000 0.479 355 S N 0.228 116.045 115.700 0.195 0.000 2.382 355 S HA -0.164 4.308 4.470 0.004 0.000 0.228 355 S C 2.123 176.813 174.600 0.150 0.000 1.027 355 S CA 1.272 59.557 58.200 0.143 0.000 0.991 355 S CB -0.482 62.781 63.200 0.105 0.000 0.823 355 S HN 0.314 nan 8.310 nan 0.000 0.469 356 I N 0.939 121.583 120.570 0.123 0.000 2.226 356 I HA -0.135 4.037 4.170 0.004 0.000 0.245 356 I C 2.239 178.468 176.117 0.187 0.000 1.100 356 I CA 0.985 62.376 61.300 0.152 0.000 1.374 356 I CB -0.421 37.629 38.000 0.083 0.000 1.057 356 I HN 0.193 nan 8.210 nan 0.000 0.413 357 V N 0.814 120.765 119.914 0.062 0.000 2.407 357 V HA -0.272 3.850 4.120 0.004 0.000 0.248 357 V C 2.327 178.416 176.094 -0.007 0.000 1.055 357 V CA 1.868 64.154 62.300 -0.022 0.000 1.049 357 V CB -0.684 31.097 31.823 -0.070 0.000 0.662 357 V HN 0.455 nan 8.190 nan 0.000 0.455 358 E N -1.053 119.193 120.200 0.076 0.000 2.077 358 E HA -0.276 4.076 4.350 0.004 0.000 0.193 358 E C 1.932 178.575 176.600 0.072 0.000 0.989 358 E CA 1.622 58.069 56.400 0.080 0.000 0.800 358 E CB -0.258 29.512 29.700 0.116 0.000 0.746 358 E HN 0.817 nan 8.360 nan 0.000 0.452 359 W N 1.946 123.210 121.300 -0.059 0.000 2.354 359 W HA -0.206 4.455 4.660 0.003 0.000 0.315 359 W C 2.360 178.790 176.519 -0.149 0.000 1.206 359 W CA 2.078 59.379 57.345 -0.074 0.000 1.290 359 W CB -0.541 28.866 29.460 -0.089 0.000 1.152 359 W HN -0.005 nan 8.180 nan 0.000 0.489 360 A N 1.180 123.586 122.820 -0.690 0.000 1.908 360 A HA -0.225 4.098 4.320 0.004 0.000 0.218 360 A C 2.045 179.149 177.584 -0.800 0.000 1.181 360 A CA 2.049 53.298 52.037 -1.314 0.000 0.627 360 A CB -0.861 17.335 19.000 -1.340 0.000 0.818 360 A HN 0.479 nan 8.150 nan 0.000 0.445 361 R N 0.225 120.515 120.500 -0.350 0.000 2.189 361 R HA -0.065 4.277 4.340 0.004 0.000 0.223 361 R C 2.174 178.474 176.300 -0.001 0.000 1.092 361 R CA 1.297 57.389 56.100 -0.014 0.000 0.989 361 R CB -0.307 30.016 30.300 0.039 0.000 0.876 361 R HN 0.709 nan 8.270 nan 0.000 0.457 362 S N -0.204 115.444 115.700 -0.087 0.000 2.562 362 S HA -0.002 4.471 4.470 0.004 0.000 0.221 362 S C 0.912 175.501 174.600 -0.019 0.000 0.975 362 S CA -0.281 57.902 58.200 -0.029 0.000 0.918 362 S CB 0.256 63.451 63.200 -0.008 0.000 0.772 362 S HN 0.086 nan 8.310 nan 0.000 0.531 363 S N 0.666 116.347 115.700 -0.033 0.000 2.489 363 S HA 0.427 4.900 4.470 0.004 0.000 0.277 363 S C 1.048 175.724 174.600 0.128 0.000 1.230 363 S CA -0.818 57.432 58.200 0.082 0.000 1.053 363 S CB 0.060 63.402 63.200 0.237 0.000 0.955 363 S HN 0.400 nan 8.310 nan 0.000 0.488 364 I N 4.413 124.983 120.570 -0.000 0.000 2.286 364 I HA -0.128 4.044 4.170 0.004 0.000 0.248 364 I C 1.532 177.717 176.117 0.113 0.000 1.115 364 I CA 1.101 62.396 61.300 -0.008 0.000 1.392 364 I CB -0.366 37.556 38.000 -0.131 0.000 1.065 364 I HN 0.604 nan 8.210 nan 0.000 0.418 365 F N 0.526 120.540 119.950 0.107 0.000 2.095 365 F HA -0.264 4.268 4.527 0.010 0.000 0.298 365 F C 2.353 178.330 175.800 0.294 0.000 1.104 365 F CA 1.473 59.518 58.000 0.075 0.000 1.232 365 F CB -1.268 37.647 39.000 -0.142 0.000 0.987 365 F HN -0.006 nan 8.300 nan 0.000 0.475 366 F N 0.979 121.254 119.950 0.542 0.000 2.171 366 F HA -0.139 4.389 4.527 0.002 0.000 0.300 366 F C 2.413 178.319 175.800 0.176 0.000 1.090 366 F CA 1.446 59.675 58.000 0.382 0.000 1.293 366 F CB -0.367 38.718 39.000 0.143 0.000 1.013 366 F HN -0.167 nan 8.300 nan 0.000 0.486 367 R N 0.085 120.709 120.500 0.206 0.000 2.237 367 R HA -0.098 4.244 4.340 0.004 0.000 0.219 367 R C 1.627 177.936 176.300 0.016 0.000 1.080 367 R CA 1.125 57.267 56.100 0.070 0.000 0.995 367 R CB -0.398 29.954 30.300 0.086 0.000 0.875 367 R HN 0.424 nan 8.270 nan 0.000 0.462 368 E N 0.462 120.696 120.200 0.056 0.000 2.511 368 E HA 0.015 4.367 4.350 0.004 0.000 0.196 368 E C -0.027 176.563 176.600 -0.017 0.000 1.066 368 E CA 0.257 56.677 56.400 0.033 0.000 0.871 368 E CB 0.188 29.935 29.700 0.078 0.000 0.863 368 E HN 0.240 nan 8.360 nan 0.000 0.520 369 L N 1.351 122.525 121.223 -0.082 0.000 2.322 369 L HA 0.295 4.637 4.340 0.004 0.000 0.279 369 L C 0.336 177.111 176.870 -0.159 0.000 1.036 369 L CA -0.744 54.012 54.840 -0.139 0.000 0.807 369 L CB 1.406 43.313 42.059 -0.253 0.000 1.226 369 L HN -0.180 nan 8.230 nan 0.000 0.433 370 K N 0.827 121.160 120.400 -0.111 0.000 2.276 370 K HA 0.090 4.412 4.320 0.004 0.000 0.259 370 K C 1.032 177.564 176.600 -0.114 0.000 1.001 370 K CA -0.477 55.758 56.287 -0.087 0.000 0.927 370 K CB 1.252 33.721 32.500 -0.053 0.000 0.969 370 K HN 0.340 nan 8.250 nan 0.000 0.490 371 V N 1.795 121.661 119.914 -0.080 0.000 2.317 371 V HA -0.311 3.812 4.120 0.004 0.000 0.251 371 V C 1.529 177.587 176.094 -0.059 0.000 1.065 371 V CA 1.936 64.195 62.300 -0.067 0.000 1.049 371 V CB -0.467 31.339 31.823 -0.028 0.000 0.651 371 V HN 0.757 nan 8.190 nan 0.000 0.450 372 D N -0.240 120.134 120.400 -0.044 0.000 2.144 372 D HA -0.149 4.493 4.640 0.004 0.000 0.199 372 D C 1.902 178.180 176.300 -0.036 0.000 0.984 372 D CA 1.388 55.371 54.000 -0.027 0.000 0.834 372 D CB -0.228 40.564 40.800 -0.014 0.000 0.955 372 D HN 0.449 nan 8.370 nan 0.000 0.465 373 D N 0.528 120.889 120.400 -0.065 0.000 2.149 373 D HA -0.078 4.565 4.640 0.004 0.000 0.201 373 D C 2.154 178.379 176.300 -0.125 0.000 0.972 373 D CA 0.596 54.552 54.000 -0.073 0.000 0.835 373 D CB -0.140 40.610 40.800 -0.083 0.000 0.966 373 D HN 0.294 nan 8.370 nan 0.000 0.476 374 Q N -0.311 119.352 119.800 -0.228 0.000 2.084 374 Q HA -0.092 4.250 4.340 0.004 0.000 0.202 374 Q C 2.255 178.283 176.000 0.048 0.000 0.978 374 Q CA 1.051 56.676 55.803 -0.295 0.000 0.844 374 Q CB -0.088 28.415 28.738 -0.391 0.000 0.898 374 Q HN 0.332 nan 8.270 nan 0.000 0.426 375 M N 0.172 119.782 119.600 0.017 0.000 2.175 375 M HA -0.154 4.328 4.480 0.004 0.000 0.264 375 M C 1.936 178.263 176.300 0.044 0.000 1.063 375 M CA 1.355 56.680 55.300 0.041 0.000 1.119 375 M CB -0.079 32.530 32.600 0.014 0.000 1.377 375 M HN 0.055 nan 8.290 nan 0.000 0.415 376 K N 0.456 120.873 120.400 0.028 0.000 2.097 376 K HA -0.087 4.236 4.320 0.004 0.000 0.206 376 K C 1.860 178.492 176.600 0.053 0.000 1.049 376 K CA 1.103 57.412 56.287 0.038 0.000 0.933 376 K CB -0.173 32.343 32.500 0.026 0.000 0.717 376 K HN 0.330 nan 8.250 nan 0.000 0.442 377 L N 0.643 121.896 121.223 0.051 0.000 2.044 377 L HA -0.155 4.187 4.340 0.004 0.000 0.205 377 L C 2.311 179.227 176.870 0.078 0.000 1.075 377 L CA 1.006 55.877 54.840 0.051 0.000 0.747 377 L CB -0.381 41.692 42.059 0.023 0.000 0.903 377 L HN 0.163 nan 8.230 nan 0.000 0.435 378 L N -0.715 120.576 121.223 0.113 0.000 2.093 378 L HA -0.211 4.132 4.340 0.004 0.000 0.208 378 L C 2.604 179.578 176.870 0.173 0.000 1.085 378 L CA 1.183 56.090 54.840 0.111 0.000 0.755 378 L CB -0.404 41.708 42.059 0.088 0.000 0.904 378 L HN 0.334 nan 8.230 nan 0.000 0.435 379 Q N -0.565 119.320 119.800 0.143 0.000 2.291 379 Q HA -0.171 4.171 4.340 0.004 0.000 0.205 379 Q C 1.904 178.086 176.000 0.304 0.000 0.970 379 Q CA 1.042 56.962 55.803 0.194 0.000 0.876 379 Q CB -0.140 28.653 28.738 0.092 0.000 0.935 379 Q HN 0.521 nan 8.270 nan 0.000 0.455 380 N N 0.234 119.045 118.700 0.185 0.000 2.333 380 N HA -0.089 4.653 4.740 0.004 0.000 0.178 380 N C 1.461 177.018 175.510 0.079 0.000 1.018 380 N CA 1.349 54.475 53.050 0.127 0.000 0.882 380 N CB 0.299 38.830 38.487 0.073 0.000 0.984 380 N HN 0.386 nan 8.380 nan 0.000 0.434 381 C N 0.125 119.478 119.300 0.087 0.000 3.243 381 C HA 0.396 4.859 4.460 0.004 0.000 0.286 381 C C 2.491 177.471 174.990 -0.017 0.000 1.373 381 C CA -0.965 58.050 59.018 -0.004 0.000 1.749 381 C CB -1.801 25.940 27.740 0.002 0.000 2.313 381 C HN 0.569 nan 8.230 nan 0.000 0.644 382 W N 3.452 124.745 121.300 -0.012 0.000 2.304 382 W HA -0.185 4.477 4.660 0.003 0.000 0.315 382 W C 1.938 178.451 176.519 -0.009 0.000 1.233 382 W CA 2.118 59.451 57.345 -0.020 0.000 1.261 382 W CB -1.814 27.628 29.460 -0.030 0.000 1.150 382 W HN 0.567 nan 8.180 nan 0.000 0.494 383 S N 0.655 115.705 115.700 -1.084 0.000 2.387 383 S HA -0.183 4.289 4.470 0.004 0.000 0.226 383 S C 1.615 175.980 174.600 -0.392 0.000 1.026 383 S CA 1.345 58.970 58.200 -0.957 0.000 0.972 383 S CB -0.776 61.619 63.200 -1.342 0.000 0.814 383 S HN 0.428 nan 8.310 nan 0.000 0.477 384 E N 1.347 121.365 120.200 -0.303 0.000 2.110 384 E HA -0.019 4.333 4.350 0.004 0.000 0.193 384 E C 2.027 178.577 176.600 -0.084 0.000 0.988 384 E CA 1.205 57.514 56.400 -0.153 0.000 0.804 384 E CB -0.361 29.270 29.700 -0.116 0.000 0.745 384 E HN 0.511 nan 8.360 nan 0.000 0.458 385 L N 0.543 121.721 121.223 -0.075 0.000 2.093 385 L HA -0.157 4.185 4.340 0.004 0.000 0.208 385 L C 2.429 179.295 176.870 -0.007 0.000 1.085 385 L CA 0.680 55.486 54.840 -0.056 0.000 0.755 385 L CB -0.261 41.769 42.059 -0.048 0.000 0.904 385 L HN 0.181 nan 8.230 nan 0.000 0.435 386 L N -0.624 120.605 121.223 0.009 0.000 2.056 386 L HA -0.221 4.121 4.340 0.004 0.000 0.207 386 L C 2.534 179.450 176.870 0.077 0.000 1.078 386 L CA 0.892 55.765 54.840 0.055 0.000 0.749 386 L CB -0.262 41.835 42.059 0.064 0.000 0.901 386 L HN 0.230 nan 8.230 nan 0.000 0.433 387 I N -0.507 120.083 120.570 0.033 0.000 2.202 387 I HA -0.265 3.907 4.170 0.004 0.000 0.242 387 I C 2.483 178.693 176.117 0.156 0.000 1.091 387 I CA 1.315 62.664 61.300 0.081 0.000 1.368 387 I CB -0.884 37.124 38.000 0.014 0.000 1.058 387 I HN 0.251 nan 8.210 nan 0.000 0.410 388 L N 1.301 122.597 121.223 0.123 0.000 2.083 388 L HA -0.230 4.112 4.340 0.004 0.000 0.209 388 L C 2.075 179.147 176.870 0.337 0.000 1.083 388 L CA 2.028 56.990 54.840 0.203 0.000 0.752 388 L CB -0.861 41.281 42.059 0.137 0.000 0.899 388 L HN 0.241 nan 8.230 nan 0.000 0.433 389 D N -1.921 118.644 120.400 0.275 0.000 2.117 389 D HA -0.302 4.341 4.640 0.004 0.000 0.197 389 D C 2.198 178.633 176.300 0.224 0.000 0.987 389 D CA 1.561 55.737 54.000 0.294 0.000 0.829 389 D CB -0.041 40.871 40.800 0.187 0.000 0.961 389 D HN 0.637 nan 8.370 nan 0.000 0.460 390 H N -0.188 118.957 119.070 0.125 0.000 2.326 390 H HA -0.005 4.553 4.556 0.004 0.000 0.301 390 H C 2.052 177.444 175.328 0.106 0.000 1.081 390 H CA 1.879 57.986 56.048 0.099 0.000 1.334 390 H CB -0.329 29.479 29.762 0.076 0.000 1.385 390 H HN 0.214 nan 8.280 nan 0.000 0.504 391 I N -0.376 120.232 120.570 0.064 0.000 2.208 391 I HA -0.313 3.859 4.170 0.004 0.000 0.245 391 I C 2.093 178.238 176.117 0.046 0.000 1.097 391 I CA 1.680 62.994 61.300 0.023 0.000 1.363 391 I CB -0.465 37.621 38.000 0.143 0.000 1.051 391 I HN 0.363 nan 8.210 nan 0.000 0.413 392 Y N 1.587 121.877 120.300 -0.015 0.000 2.242 392 Y HA -0.269 4.283 4.550 0.003 0.000 0.291 392 Y C 2.819 178.572 175.900 -0.246 0.000 1.137 392 Y CA 1.448 59.460 58.100 -0.147 0.000 1.181 392 Y CB -0.099 38.029 38.460 -0.553 0.000 0.989 392 Y HN -0.026 nan 8.280 nan 0.000 0.527 393 R N -0.022 120.304 120.500 -0.290 0.000 2.096 393 R HA -0.192 4.150 4.340 0.004 0.000 0.235 393 R C 2.064 178.212 176.300 -0.254 0.000 1.127 393 R CA 1.740 57.688 56.100 -0.253 0.000 0.968 393 R CB -0.049 30.240 30.300 -0.018 0.000 0.861 393 R HN 0.363 nan 8.270 nan 0.000 0.440 394 Q N -0.043 119.610 119.800 -0.245 0.000 2.079 394 Q HA -0.086 4.257 4.340 0.004 0.000 0.200 394 Q C 2.258 178.143 176.000 -0.192 0.000 0.974 394 Q CA 1.279 56.975 55.803 -0.178 0.000 0.840 394 Q CB -0.429 28.212 28.738 -0.161 0.000 0.898 394 Q HN 0.238 nan 8.270 nan 0.000 0.430 395 V N 0.481 120.270 119.914 -0.209 0.000 2.332 395 V HA -0.211 3.911 4.120 0.004 0.000 0.248 395 V C 2.402 178.298 176.094 -0.329 0.000 1.055 395 V CA 1.509 63.699 62.300 -0.183 0.000 1.038 395 V CB -0.549 31.242 31.823 -0.053 0.000 0.651 395 V HN 0.098 nan 8.190 nan 0.000 0.450 396 V N -0.804 118.758 119.914 -0.587 0.000 2.273 396 V HA -0.131 3.991 4.120 0.004 0.000 0.242 396 V C 2.176 177.809 176.094 -0.769 0.000 1.035 396 V CA 1.819 63.669 62.300 -0.750 0.000 1.013 396 V CB -0.650 30.498 31.823 -1.124 0.000 0.652 396 V HN 0.601 nan 8.190 nan 0.000 0.452 397 H N -0.453 118.285 119.070 -0.554 0.000 2.639 397 H HA 0.285 4.843 4.556 0.003 0.000 0.267 397 H C 1.419 176.377 175.328 -0.618 0.000 0.958 397 H CA 0.587 56.169 56.048 -0.777 0.000 1.221 397 H CB 0.027 28.864 29.762 -1.541 0.000 1.446 397 H HN 0.464 nan 8.280 nan 0.000 0.512 398 G N 1.798 110.444 108.800 -0.256 0.000 2.683 398 G HA2 0.305 4.267 3.960 0.004 0.000 0.260 398 G HA3 0.305 4.267 3.960 0.004 0.000 0.260 398 G C -0.013 174.864 174.900 -0.038 0.000 1.238 398 G CA -0.324 44.741 45.100 -0.059 0.000 0.934 398 G HN 0.296 nan 8.290 nan 0.000 0.534 399 K N -0.537 119.887 120.400 0.040 0.000 2.597 399 K HA 0.276 4.598 4.320 0.004 0.000 0.282 399 K C -1.212 175.446 176.600 0.097 0.000 0.975 399 K CA -0.952 55.361 56.287 0.043 0.000 0.867 399 K CB 1.514 34.036 32.500 0.036 0.000 1.465 399 K HN 0.321 nan 8.250 nan 0.000 0.417 400 E N 0.487 120.733 120.200 0.076 0.000 2.465 400 E HA 0.092 4.445 4.350 0.004 0.000 0.260 400 E C 1.006 177.688 176.600 0.137 0.000 0.980 400 E CA 2.013 58.469 56.400 0.093 0.000 0.927 400 E CB 0.569 30.293 29.700 0.040 0.000 0.934 400 E HN 0.929 nan 8.360 nan 0.000 0.459 401 G N 2.369 111.308 108.800 0.232 0.000 2.213 401 G HA2 -0.271 3.692 3.960 0.004 0.000 0.236 401 G HA3 -0.271 3.692 3.960 0.004 0.000 0.236 401 G C 0.219 175.314 174.900 0.324 0.000 0.991 401 G CA 0.409 45.673 45.100 0.273 0.000 0.629 401 G HN 0.911 nan 8.290 nan 0.000 0.517 402 S N -0.603 115.238 115.700 0.235 0.000 2.596 402 S HA 0.806 5.278 4.470 0.004 0.000 0.270 402 S C -0.936 173.566 174.600 -0.164 0.000 1.155 402 S CA -1.061 57.107 58.200 -0.053 0.000 0.827 402 S CB 2.329 65.532 63.200 0.006 0.000 1.130 402 S HN 0.599 nan 8.310 nan 0.000 0.467 403 I N 1.883 122.285 120.570 -0.280 0.000 2.377 403 I HA 0.441 4.614 4.170 0.004 0.000 0.293 403 I C -0.982 175.141 176.117 0.011 0.000 0.987 403 I CA -0.686 60.527 61.300 -0.144 0.000 1.185 403 I CB 1.230 39.114 38.000 -0.194 0.000 1.341 403 I HN 0.813 nan 8.210 nan 0.000 0.455 404 F N 6.957 126.870 119.950 -0.060 0.000 2.361 404 F HA 0.448 4.977 4.527 0.003 0.000 0.364 404 F C -0.137 175.648 175.800 -0.025 0.000 1.120 404 F CA -0.387 57.584 58.000 -0.049 0.000 1.102 404 F CB 0.645 39.620 39.000 -0.043 0.000 1.183 404 F HN 0.238 nan 8.300 nan 0.000 0.476 405 L N 5.976 127.016 121.223 -0.304 0.000 2.439 405 L HA 0.235 4.577 4.340 0.004 0.000 0.259 405 L C 1.401 178.162 176.870 -0.183 0.000 1.129 405 L CA -0.568 54.181 54.840 -0.151 0.000 0.803 405 L CB 1.089 43.055 42.059 -0.156 0.000 1.161 405 L HN 0.476 nan 8.230 nan 0.000 0.462 406 V N 0.825 120.716 119.914 -0.039 0.000 2.720 406 V HA -0.225 3.898 4.120 0.004 0.000 0.256 406 V C 2.181 178.231 176.094 -0.074 0.000 1.082 406 V CA 2.434 64.727 62.300 -0.011 0.000 1.101 406 V CB -0.428 31.412 31.823 0.028 0.000 0.693 406 V HN 1.085 nan 8.190 nan 0.000 0.479 407 T N -3.234 111.242 114.554 -0.131 0.000 3.113 407 T HA 0.278 4.631 4.350 0.004 0.000 0.256 407 T C 1.587 176.159 174.700 -0.213 0.000 1.131 407 T CA 0.915 62.936 62.100 -0.131 0.000 1.074 407 T CB 0.394 69.197 68.868 -0.109 0.000 0.944 407 T HN 1.208 nan 8.240 nan 0.000 0.516 408 G N 0.724 109.273 108.800 -0.417 0.000 2.194 408 G HA2 -0.225 3.738 3.960 0.004 0.000 0.236 408 G HA3 -0.225 3.738 3.960 0.004 0.000 0.236 408 G C -0.112 174.365 174.900 -0.705 0.000 0.987 408 G CA -0.129 44.604 45.100 -0.612 0.000 0.635 408 G HN 0.651 nan 8.290 nan 0.000 0.520 409 Q N 0.356 119.849 119.800 -0.511 0.000 2.340 409 Q HA 0.572 4.914 4.340 0.004 0.000 0.249 409 Q C 0.166 175.925 176.000 -0.402 0.000 0.957 409 Q CA 0.184 55.777 55.803 -0.350 0.000 0.882 409 Q CB 0.707 29.319 28.738 -0.210 0.000 1.235 409 Q HN 0.539 nan 8.270 nan 0.000 0.439 410 Q N 0.910 120.572 119.800 -0.231 0.000 2.342 410 Q HA 0.588 4.930 4.340 0.004 0.000 0.267 410 Q C -1.294 174.646 176.000 -0.099 0.000 1.038 410 Q CA -0.709 55.010 55.803 -0.141 0.000 0.832 410 Q CB 2.352 31.073 28.738 -0.028 0.000 1.323 410 Q HN 0.328 nan 8.270 nan 0.000 0.448 411 V N 1.887 121.738 119.914 -0.106 0.000 2.531 411 V HA 0.194 4.317 4.120 0.004 0.000 0.301 411 V C -0.933 175.076 176.094 -0.141 0.000 1.034 411 V CA -0.955 61.280 62.300 -0.108 0.000 0.865 411 V CB 1.990 33.744 31.823 -0.115 0.000 0.995 411 V HN 0.722 nan 8.190 nan 0.000 0.424 412 D N 2.408 122.762 120.400 -0.076 0.000 2.390 412 D HA 0.191 4.834 4.640 0.004 0.000 0.249 412 D C 0.635 176.913 176.300 -0.037 0.000 1.144 412 D CA 0.224 54.201 54.000 -0.038 0.000 0.880 412 D CB 0.713 41.523 40.800 0.017 0.000 1.182 412 D HN 0.547 nan 8.370 nan 0.000 0.451 413 Y N 1.024 121.338 120.300 0.024 0.000 2.315 413 Y HA -0.255 4.297 4.550 0.004 0.000 0.288 413 Y C 2.587 178.494 175.900 0.012 0.000 1.154 413 Y CA 1.196 59.306 58.100 0.018 0.000 1.229 413 Y CB -0.096 38.373 38.460 0.015 0.000 0.980 413 Y HN 0.431 nan 8.280 nan 0.000 0.540 414 S N 0.170 115.964 115.700 0.157 0.000 2.370 414 S HA -0.249 4.224 4.470 0.004 0.000 0.226 414 S C 1.873 176.512 174.600 0.066 0.000 1.033 414 S CA 1.647 59.903 58.200 0.092 0.000 1.011 414 S CB -1.019 62.220 63.200 0.065 0.000 0.852 414 S HN 0.518 nan 8.310 nan 0.000 0.457 415 I N 1.394 121.993 120.570 0.049 0.000 2.226 415 I HA -0.145 4.027 4.170 0.004 0.000 0.245 415 I C 2.328 178.471 176.117 0.042 0.000 1.100 415 I CA 1.006 62.327 61.300 0.034 0.000 1.374 415 I CB -0.466 37.544 38.000 0.016 0.000 1.057 415 I HN 0.289 nan 8.210 nan 0.000 0.413 416 I N 1.266 121.867 120.570 0.053 0.000 2.142 416 I HA -0.265 3.907 4.170 0.004 0.000 0.240 416 I C 2.909 179.064 176.117 0.063 0.000 1.078 416 I CA 1.769 63.106 61.300 0.062 0.000 1.343 416 I CB -1.604 36.451 38.000 0.092 0.000 1.046 416 I HN 0.177 nan 8.210 nan 0.000 0.405 417 A N 0.139 123.004 122.820 0.073 0.000 2.032 417 A HA -0.173 4.150 4.320 0.004 0.000 0.221 417 A C 2.512 180.118 177.584 0.037 0.000 1.165 417 A CA 2.259 54.327 52.037 0.051 0.000 0.645 417 A CB -0.529 18.500 19.000 0.048 0.000 0.807 417 A HN 0.478 nan 8.150 nan 0.000 0.453 418 S N -1.518 114.205 115.700 0.039 0.000 2.483 418 S HA 0.021 4.493 4.470 0.004 0.000 0.221 418 S C 1.894 176.514 174.600 0.032 0.000 1.030 418 S CA 0.488 58.707 58.200 0.031 0.000 0.925 418 S CB 0.088 63.305 63.200 0.029 0.000 0.795 418 S HN 0.581 nan 8.310 nan 0.000 0.511 419 Q N 0.781 120.604 119.800 0.038 0.000 2.390 419 Q HA 0.413 4.755 4.340 0.004 0.000 0.216 419 Q C 0.925 176.955 176.000 0.050 0.000 0.916 419 Q CA 0.251 56.079 55.803 0.041 0.000 0.911 419 Q CB -0.256 28.507 28.738 0.043 0.000 1.035 419 Q HN 0.455 nan 8.270 nan 0.000 0.541 420 A N 0.668 123.520 122.820 0.054 0.000 2.296 420 A HA 0.581 4.903 4.320 0.004 0.000 0.264 420 A C 0.634 178.252 177.584 0.057 0.000 1.097 420 A CA 0.317 52.393 52.037 0.064 0.000 0.811 420 A CB 0.034 19.068 19.000 0.056 0.000 1.072 420 A HN 0.204 nan 8.150 nan 0.000 0.495 421 G N -2.082 106.761 108.800 0.073 0.000 2.535 421 G HA2 0.506 4.469 3.960 0.004 0.000 0.303 421 G HA3 0.506 4.469 3.960 0.004 0.000 0.303 421 G C 1.046 175.971 174.900 0.042 0.000 1.237 421 G CA 0.207 45.345 45.100 0.064 0.000 0.986 421 G HN 1.288 nan 8.290 nan 0.000 0.494 422 A N -0.693 122.146 122.820 0.032 0.000 1.883 422 A HA -0.104 4.218 4.320 0.004 0.000 0.217 422 A C 2.625 180.217 177.584 0.013 0.000 1.186 422 A CA 3.174 55.220 52.037 0.015 0.000 0.624 422 A CB -1.422 17.584 19.000 0.009 0.000 0.822 422 A HN 1.108 nan 8.150 nan 0.000 0.444 423 T N -1.718 112.858 114.554 0.037 0.000 2.720 423 T HA -0.181 4.171 4.350 0.004 0.000 0.268 423 T C 1.756 176.436 174.700 -0.033 0.000 1.037 423 T CA 1.650 63.778 62.100 0.047 0.000 1.144 423 T CB -0.513 68.439 68.868 0.140 0.000 0.864 423 T HN 0.245 nan 8.240 nan 0.000 0.444 424 L N 1.825 122.994 121.223 -0.088 0.000 2.109 424 L HA 0.188 4.530 4.340 0.004 0.000 0.207 424 L C 2.076 178.881 176.870 -0.108 0.000 1.086 424 L CA 1.610 56.302 54.840 -0.246 0.000 0.760 424 L CB -1.030 40.891 42.059 -0.229 0.000 0.910 424 L HN 0.210 nan 8.230 nan 0.000 0.437 425 N N -0.359 118.315 118.700 -0.043 0.000 2.120 425 N HA -0.162 4.580 4.740 0.004 0.000 0.188 425 N C 1.526 177.001 175.510 -0.059 0.000 1.024 425 N CA 1.387 54.423 53.050 -0.023 0.000 0.852 425 N CB -0.188 38.292 38.487 -0.012 0.000 1.003 425 N HN 0.362 nan 8.380 nan 0.000 0.424 426 N N 0.546 119.206 118.700 -0.066 0.000 2.166 426 N HA -0.086 4.657 4.740 0.004 0.000 0.186 426 N C 1.634 177.090 175.510 -0.091 0.000 1.019 426 N CA 0.644 53.622 53.050 -0.120 0.000 0.856 426 N CB -0.242 38.227 38.487 -0.030 0.000 0.993 426 N HN 0.282 nan 8.380 nan 0.000 0.426 427 L N 0.471 121.690 121.223 -0.005 0.000 2.027 427 L HA -0.083 4.260 4.340 0.004 0.000 0.206 427 L C 2.274 179.165 176.870 0.036 0.000 1.074 427 L CA 0.865 55.730 54.840 0.042 0.000 0.745 427 L CB -0.220 41.803 42.059 -0.061 0.000 0.898 427 L HN 0.117 nan 8.230 nan 0.000 0.433 428 M N -1.065 118.543 119.600 0.013 0.000 2.213 428 M HA -0.147 4.335 4.480 0.004 0.000 0.263 428 M C 2.465 178.782 176.300 0.027 0.000 1.062 428 M CA 1.389 56.751 55.300 0.104 0.000 1.105 428 M CB -1.146 31.567 32.600 0.188 0.000 1.385 428 M HN 0.154 nan 8.290 nan 0.000 0.417 429 S N -0.452 115.187 115.700 -0.101 0.000 2.355 429 S HA -0.132 4.340 4.470 0.004 0.000 0.222 429 S C 1.758 176.255 174.600 -0.170 0.000 1.031 429 S CA 0.978 59.054 58.200 -0.207 0.000 0.993 429 S CB -0.473 62.536 63.200 -0.318 0.000 0.859 429 S HN 0.473 nan 8.310 nan 0.000 0.453 430 H N 1.353 120.414 119.070 -0.015 0.000 2.421 430 H HA 0.112 4.670 4.556 0.004 0.000 0.298 430 H C 2.415 177.748 175.328 0.009 0.000 1.087 430 H CA 1.174 57.216 56.048 -0.010 0.000 1.330 430 H CB -0.654 29.101 29.762 -0.010 0.000 1.388 430 H HN 0.428 nan 8.280 nan 0.000 0.526 431 A N 1.145 124.053 122.820 0.146 0.000 1.898 431 A HA -0.180 4.142 4.320 0.004 0.000 0.216 431 A C 2.393 180.049 177.584 0.119 0.000 1.181 431 A CA 1.355 53.485 52.037 0.155 0.000 0.620 431 A CB -0.416 18.715 19.000 0.217 0.000 0.819 431 A HN 0.425 nan 8.150 nan 0.000 0.442 432 Q N -0.391 119.448 119.800 0.064 0.000 2.084 432 Q HA -0.205 4.138 4.340 0.004 0.000 0.202 432 Q C 1.948 177.941 176.000 -0.012 0.000 0.978 432 Q CA 1.637 57.435 55.803 -0.007 0.000 0.844 432 Q CB -0.234 28.388 28.738 -0.193 0.000 0.898 432 Q HN 0.766 nan 8.270 nan 0.000 0.426 433 E N 0.456 120.651 120.200 -0.007 0.000 2.110 433 E HA -0.195 4.158 4.350 0.004 0.000 0.193 433 E C 1.924 178.530 176.600 0.010 0.000 0.988 433 E CA 0.746 57.146 56.400 0.000 0.000 0.804 433 E CB -0.067 29.648 29.700 0.024 0.000 0.745 433 E HN 0.151 nan 8.360 nan 0.000 0.458 434 L N 0.731 121.971 121.223 0.027 0.000 2.093 434 L HA -0.121 4.222 4.340 0.004 0.000 0.208 434 L C 2.169 179.042 176.870 0.004 0.000 1.085 434 L CA 1.292 56.138 54.840 0.009 0.000 0.755 434 L CB -0.341 41.732 42.059 0.023 0.000 0.904 434 L HN -0.059 nan 8.230 nan 0.000 0.435 435 V N 0.113 120.043 119.914 0.027 0.000 2.295 435 V HA -0.296 3.827 4.120 0.004 0.000 0.246 435 V C 2.820 178.923 176.094 0.014 0.000 1.049 435 V CA 1.640 63.956 62.300 0.028 0.000 1.024 435 V CB -1.418 30.426 31.823 0.036 0.000 0.648 435 V HN 0.584 nan 8.190 nan 0.000 0.447 436 A N -0.392 122.430 122.820 0.003 0.000 1.908 436 A HA -0.276 4.046 4.320 0.004 0.000 0.218 436 A C 2.309 179.890 177.584 -0.006 0.000 1.181 436 A CA 2.192 54.226 52.037 -0.004 0.000 0.627 436 A CB -0.487 18.504 19.000 -0.015 0.000 0.818 436 A HN 0.543 nan 8.150 nan 0.000 0.445 437 K N -0.603 119.789 120.400 -0.014 0.000 2.026 437 K HA -0.066 4.257 4.320 0.004 0.000 0.208 437 K C 1.902 178.484 176.600 -0.031 0.000 1.048 437 K CA 1.530 57.801 56.287 -0.027 0.000 0.929 437 K CB -0.398 32.077 32.500 -0.042 0.000 0.713 437 K HN 0.476 nan 8.250 nan 0.000 0.439 438 L N 0.228 121.430 121.223 -0.035 0.000 2.141 438 L HA -0.162 4.181 4.340 0.004 0.000 0.209 438 L C 2.603 179.518 176.870 0.074 0.000 1.094 438 L CA 0.927 55.754 54.840 -0.020 0.000 0.763 438 L CB -0.254 41.788 42.059 -0.029 0.000 0.908 438 L HN 0.128 nan 8.230 nan 0.000 0.437 439 R N -0.212 120.319 120.500 0.052 0.000 2.073 439 R HA -0.122 4.220 4.340 0.004 0.000 0.234 439 R C 2.473 178.793 176.300 0.034 0.000 1.134 439 R CA 1.662 57.789 56.100 0.045 0.000 0.952 439 R CB -0.151 30.159 30.300 0.016 0.000 0.850 439 R HN 0.186 nan 8.270 nan 0.000 0.433 440 S N 0.414 116.125 115.700 0.018 0.000 2.399 440 S HA -0.086 4.387 4.470 0.004 0.000 0.231 440 S C 1.578 176.186 174.600 0.015 0.000 1.022 440 S CA 0.987 59.195 58.200 0.013 0.000 0.983 440 S CB -0.111 63.091 63.200 0.002 0.000 0.803 440 S HN 0.289 nan 8.310 nan 0.000 0.480 441 L N 1.066 122.295 121.223 0.010 0.000 2.599 441 L HA 0.113 4.455 4.340 0.004 0.000 0.230 441 L C 0.268 177.126 176.870 -0.021 0.000 1.141 441 L CA 0.133 54.968 54.840 -0.007 0.000 0.877 441 L CB -0.330 41.712 42.059 -0.027 0.000 1.009 441 L HN 0.181 nan 8.230 nan 0.000 0.447 442 Q N -0.407 119.409 119.800 0.027 0.000 2.478 442 Q HA -0.242 4.100 4.340 0.004 0.000 0.286 442 Q C -0.161 175.855 176.000 0.026 0.000 1.299 442 Q CA 0.604 56.424 55.803 0.028 0.000 0.826 442 Q CB -2.149 26.605 28.738 0.026 0.000 1.199 442 Q HN 0.318 nan 8.270 nan 0.000 0.451 443 F N 2.755 122.674 119.950 -0.053 0.000 2.571 443 F HA 0.124 4.654 4.527 0.005 0.000 0.390 443 F C 0.828 176.690 175.800 0.104 0.000 1.043 443 F CA -0.135 57.867 58.000 0.003 0.000 1.164 443 F CB 0.361 39.394 39.000 0.055 0.000 1.049 443 F HN 0.227 nan 8.300 nan 0.000 0.552 444 D N 3.306 123.627 120.400 -0.132 0.000 2.506 444 D HA 0.156 4.799 4.640 0.004 0.000 0.254 444 D C 0.808 176.933 176.300 -0.292 0.000 1.089 444 D CA -0.512 53.438 54.000 -0.083 0.000 1.050 444 D CB 0.411 41.313 40.800 0.169 0.000 1.221 444 D HN 0.573 nan 8.370 nan 0.000 0.589 445 Q N -0.752 118.998 119.800 -0.083 0.000 2.096 445 Q HA -0.214 4.128 4.340 0.004 0.000 0.204 445 Q C 1.611 177.522 176.000 -0.148 0.000 0.982 445 Q CA 1.421 57.148 55.803 -0.127 0.000 0.850 445 Q CB 0.076 28.848 28.738 0.056 0.000 0.901 445 Q HN 0.305 nan 8.270 nan 0.000 0.422 446 R N 0.617 121.021 120.500 -0.159 0.000 2.096 446 R HA -0.104 4.238 4.340 0.004 0.000 0.235 446 R C 1.962 178.081 176.300 -0.301 0.000 1.127 446 R CA 1.781 57.690 56.100 -0.319 0.000 0.968 446 R CB -0.163 29.686 30.300 -0.752 0.000 0.861 446 R HN 0.436 nan 8.270 nan 0.000 0.440 447 E N -0.843 119.234 120.200 -0.205 0.000 2.152 447 E HA -0.137 4.216 4.350 0.004 0.000 0.192 447 E C 1.450 178.092 176.600 0.071 0.000 0.983 447 E CA 0.750 57.164 56.400 0.022 0.000 0.818 447 E CB -0.195 29.653 29.700 0.246 0.000 0.758 447 E HN 0.231 nan 8.360 nan 0.000 0.467 448 F N 1.866 121.513 119.950 -0.505 0.000 2.102 448 F HA -0.221 4.307 4.527 0.003 0.000 0.298 448 F C 2.190 177.864 175.800 -0.210 0.000 1.105 448 F CA 1.530 59.193 58.000 -0.563 0.000 1.239 448 F CB -0.601 37.550 39.000 -1.414 0.000 0.991 448 F HN -0.069 nan 8.300 nan 0.000 0.474 449 V N -1.168 118.526 119.914 -0.366 0.000 2.407 449 V HA -0.272 3.850 4.120 0.004 0.000 0.248 449 V C 2.414 178.555 176.094 0.078 0.000 1.055 449 V CA 1.823 63.992 62.300 -0.220 0.000 1.049 449 V CB -1.946 29.891 31.823 0.024 0.000 0.662 449 V HN 0.526 nan 8.190 nan 0.000 0.455 450 C N 0.403 119.733 119.300 0.051 0.000 2.413 450 C HA -0.060 4.402 4.460 0.004 0.000 0.276 450 C C 2.797 177.892 174.990 0.175 0.000 1.236 450 C CA 1.444 60.545 59.018 0.139 0.000 1.735 450 C CB -1.314 26.485 27.740 0.098 0.000 2.031 450 C HN 0.621 nan 8.230 nan 0.000 0.474 451 L N 0.431 121.715 121.223 0.101 0.000 2.079 451 L HA -0.199 4.144 4.340 0.004 0.000 0.210 451 L C 2.600 179.486 176.870 0.026 0.000 1.081 451 L CA 1.628 56.512 54.840 0.074 0.000 0.752 451 L CB -0.720 41.399 42.059 0.099 0.000 0.896 451 L HN 0.449 nan 8.230 nan 0.000 0.433 452 K N -0.350 119.982 120.400 -0.112 0.000 2.057 452 K HA -0.161 4.162 4.320 0.004 0.000 0.207 452 K C 2.001 178.668 176.600 0.111 0.000 1.049 452 K CA 1.459 57.616 56.287 -0.215 0.000 0.931 452 K CB -0.213 31.863 32.500 -0.706 0.000 0.714 452 K HN 0.074 nan 8.250 nan 0.000 0.440 453 F N 1.030 121.147 119.950 0.279 0.000 2.234 453 F HA -0.087 4.442 4.527 0.003 0.000 0.299 453 F C 1.913 177.930 175.800 0.361 0.000 1.087 453 F CA 0.953 59.218 58.000 0.442 0.000 1.340 453 F CB -0.132 39.090 39.000 0.370 0.000 1.031 453 F HN -0.067 nan 8.300 nan 0.000 0.500 454 L N -1.219 120.219 121.223 0.358 0.000 2.156 454 L HA -0.153 4.190 4.340 0.004 0.000 0.208 454 L C 2.247 179.222 176.870 0.174 0.000 1.095 454 L CA 0.492 55.474 54.840 0.237 0.000 0.770 454 L CB -0.656 41.490 42.059 0.146 0.000 0.914 454 L HN -0.034 nan 8.230 nan 0.000 0.439 455 V N -0.172 119.816 119.914 0.124 0.000 2.379 455 V HA -0.246 3.877 4.120 0.004 0.000 0.245 455 V C 2.290 178.419 176.094 0.058 0.000 1.044 455 V CA 1.366 63.702 62.300 0.059 0.000 1.036 455 V CB -0.198 31.628 31.823 0.005 0.000 0.664 455 V HN 0.288 nan 8.190 nan 0.000 0.453 456 L N -0.337 120.930 121.223 0.074 0.000 1.988 456 L HA 0.032 4.375 4.340 0.004 0.000 0.207 456 L C 1.116 177.904 176.870 -0.137 0.000 1.071 456 L CA 1.791 56.593 54.840 -0.065 0.000 0.744 456 L CB -0.569 41.376 42.059 -0.190 0.000 0.893 456 L HN 0.261 nan 8.230 nan 0.000 0.433 457 F N 0.782 120.808 119.950 0.126 0.000 2.661 457 F HA 0.241 4.770 4.527 0.003 0.000 0.356 457 F C 0.972 176.820 175.800 0.080 0.000 1.244 457 F CA -0.125 57.943 58.000 0.112 0.000 1.290 457 F CB -0.547 38.514 39.000 0.101 0.000 1.677 457 F HN -0.034 nan 8.300 nan 0.000 0.649 458 S N 1.677 117.463 115.700 0.143 0.000 2.513 458 S HA 0.329 4.801 4.470 0.004 0.000 0.276 458 S C 1.153 175.814 174.600 0.102 0.000 1.254 458 S CA -0.690 57.574 58.200 0.106 0.000 1.053 458 S CB 0.683 63.919 63.200 0.061 0.000 0.958 458 S HN 0.603 nan 8.310 nan 0.000 0.491 459 L N 3.415 124.690 121.223 0.087 0.000 2.478 459 L HA 0.066 4.409 4.340 0.004 0.000 0.223 459 L C 1.348 178.244 176.870 0.043 0.000 1.140 459 L CA 0.404 55.288 54.840 0.073 0.000 0.842 459 L CB -0.232 41.864 42.059 0.060 0.000 0.953 459 L HN 0.596 nan 8.230 nan 0.000 0.452 460 D N -0.139 120.283 120.400 0.037 0.000 2.317 460 D HA -0.013 4.630 4.640 0.004 0.000 0.211 460 D C 0.821 177.135 176.300 0.023 0.000 0.966 460 D CA 0.526 54.539 54.000 0.021 0.000 0.876 460 D CB 0.266 41.076 40.800 0.016 0.000 0.927 460 D HN 0.072 nan 8.370 nan 0.000 0.519 461 V N 2.296 122.232 119.914 0.036 0.000 2.479 461 V HA 0.015 4.138 4.120 0.004 0.000 0.281 461 V C 0.738 176.852 176.094 0.032 0.000 1.031 461 V CA 0.042 62.365 62.300 0.038 0.000 1.038 461 V CB 0.761 32.613 31.823 0.048 0.000 0.981 461 V HN -0.093 nan 8.190 nan 0.000 0.478 462 K N 3.835 124.248 120.400 0.021 0.000 2.106 462 K HA 0.439 4.761 4.320 0.004 0.000 0.246 462 K C 0.525 177.138 176.600 0.022 0.000 0.987 462 K CA -0.716 55.577 56.287 0.009 0.000 0.904 462 K CB 0.495 32.993 32.500 -0.004 0.000 1.071 462 K HN 0.681 nan 8.250 nan 0.000 0.453 463 N N 0.161 118.872 118.700 0.018 0.000 2.776 463 N HA -0.189 4.553 4.740 0.004 0.000 0.250 463 N C -0.822 174.723 175.510 0.059 0.000 1.112 463 N CA 0.606 53.676 53.050 0.033 0.000 0.733 463 N CB -1.453 37.049 38.487 0.024 0.000 1.097 463 N HN 0.467 nan 8.380 nan 0.000 0.558 464 L N 1.146 122.422 121.223 0.088 0.000 2.397 464 L HA 0.104 4.446 4.340 0.004 0.000 0.271 464 L C 1.970 178.928 176.870 0.146 0.000 1.148 464 L CA 0.152 55.057 54.840 0.108 0.000 0.825 464 L CB 0.816 42.959 42.059 0.140 0.000 1.117 464 L HN 0.159 nan 8.230 nan 0.000 0.456 465 E N 2.260 122.511 120.200 0.085 0.000 2.046 465 E HA -0.167 4.185 4.350 0.004 0.000 0.190 465 E C 0.551 177.174 176.600 0.039 0.000 0.982 465 E CA 0.801 57.242 56.400 0.068 0.000 0.800 465 E CB 0.281 29.993 29.700 0.020 0.000 0.756 465 E HN 0.564 nan 8.360 nan 0.000 0.449 466 N N 0.552 119.251 118.700 -0.002 0.000 3.228 466 N HA 0.021 4.763 4.740 0.004 0.000 0.289 466 N C 0.325 175.790 175.510 -0.074 0.000 1.419 466 N CA -0.323 52.664 53.050 -0.105 0.000 1.088 466 N CB -0.219 38.220 38.487 -0.080 0.000 1.357 466 N HN 0.141 nan 8.380 nan 0.000 0.504 467 F N 0.427 120.385 119.950 0.013 0.000 2.365 467 F HA 0.028 4.557 4.527 0.005 0.000 0.300 467 F C 1.509 177.317 175.800 0.013 0.000 1.090 467 F CA 0.428 58.440 58.000 0.020 0.000 1.408 467 F CB -0.251 38.758 39.000 0.016 0.000 1.060 467 F HN 0.122 nan 8.300 nan 0.000 0.534 468 Q N 1.384 120.843 119.800 -0.569 0.000 2.124 468 Q HA -0.103 4.239 4.340 0.004 0.000 0.202 468 Q C 2.267 178.187 176.000 -0.133 0.000 0.977 468 Q CA 1.821 57.426 55.803 -0.329 0.000 0.850 468 Q CB -0.770 27.706 28.738 -0.437 0.000 0.901 468 Q HN 0.660 nan 8.270 nan 0.000 0.429 469 L N -0.282 120.868 121.223 -0.120 0.000 2.056 469 L HA -0.141 4.202 4.340 0.004 0.000 0.207 469 L C 1.880 178.689 176.870 -0.101 0.000 1.078 469 L CA 1.009 55.793 54.840 -0.094 0.000 0.749 469 L CB -0.142 41.894 42.059 -0.040 0.000 0.901 469 L HN 0.077 nan 8.230 nan 0.000 0.433 470 V N 0.132 120.067 119.914 0.036 0.000 2.407 470 V HA -0.263 3.859 4.120 0.004 0.000 0.248 470 V C 2.425 178.538 176.094 0.032 0.000 1.055 470 V CA 2.125 64.496 62.300 0.119 0.000 1.049 470 V CB -0.697 31.263 31.823 0.227 0.000 0.662 470 V HN 0.521 nan 8.190 nan 0.000 0.455 471 E N 0.489 120.719 120.200 0.050 0.000 2.072 471 E HA -0.135 4.217 4.350 0.004 0.000 0.191 471 E C 2.363 178.939 176.600 -0.040 0.000 0.985 471 E CA 1.200 57.625 56.400 0.042 0.000 0.801 471 E CB -0.497 29.262 29.700 0.098 0.000 0.750 471 E HN 0.644 nan 8.360 nan 0.000 0.452 472 G N 1.208 109.947 108.800 -0.101 0.000 2.418 472 G HA2 -0.244 3.719 3.960 0.004 0.000 0.217 472 G HA3 -0.244 3.719 3.960 0.004 0.000 0.217 472 G C 1.773 176.503 174.900 -0.283 0.000 1.158 472 G CA 0.772 45.777 45.100 -0.159 0.000 0.771 472 G HN 0.117 nan 8.290 nan 0.000 0.545 473 V N 0.439 120.064 119.914 -0.481 0.000 2.295 473 V HA -0.202 3.921 4.120 0.004 0.000 0.246 473 V C 3.008 178.933 176.094 -0.282 0.000 1.049 473 V CA 1.898 63.772 62.300 -0.710 0.000 1.024 473 V CB -0.438 30.737 31.823 -1.079 0.000 0.648 473 V HN 0.302 nan 8.190 nan 0.000 0.447 474 Q N -0.051 119.677 119.800 -0.120 0.000 2.096 474 Q HA -0.243 4.100 4.340 0.004 0.000 0.204 474 Q C 2.231 178.234 176.000 0.005 0.000 0.982 474 Q CA 1.918 57.720 55.803 -0.001 0.000 0.850 474 Q CB -0.287 28.476 28.738 0.042 0.000 0.901 474 Q HN 0.752 nan 8.270 nan 0.000 0.422 475 E N 0.485 120.671 120.200 -0.023 0.000 2.028 475 E HA -0.188 4.164 4.350 0.004 0.000 0.191 475 E C 2.182 178.783 176.600 0.000 0.000 0.988 475 E CA 0.878 57.278 56.400 -0.001 0.000 0.799 475 E CB -0.115 29.578 29.700 -0.012 0.000 0.755 475 E HN 0.411 nan 8.360 nan 0.000 0.447 476 Q N 0.467 120.245 119.800 -0.036 0.000 2.084 476 Q HA -0.140 4.202 4.340 0.004 0.000 0.202 476 Q C 2.420 178.435 176.000 0.024 0.000 0.978 476 Q CA 1.394 57.194 55.803 -0.006 0.000 0.844 476 Q CB -0.018 28.718 28.738 -0.002 0.000 0.898 476 Q HN 0.143 nan 8.270 nan 0.000 0.426 477 V N 1.538 121.459 119.914 0.012 0.000 2.379 477 V HA -0.223 3.900 4.120 0.004 0.000 0.245 477 V C 1.897 178.065 176.094 0.123 0.000 1.044 477 V CA 1.473 63.809 62.300 0.060 0.000 1.036 477 V CB -0.565 31.301 31.823 0.071 0.000 0.664 477 V HN 0.396 nan 8.190 nan 0.000 0.453 478 N N 0.476 119.261 118.700 0.141 0.000 2.120 478 N HA -0.154 4.588 4.740 0.004 0.000 0.188 478 N C 1.924 177.552 175.510 0.196 0.000 1.024 478 N CA 1.691 54.891 53.050 0.251 0.000 0.852 478 N CB -0.190 38.442 38.487 0.243 0.000 1.003 478 N HN 0.500 nan 8.380 nan 0.000 0.424 479 A N 1.111 123.984 122.820 0.088 0.000 1.873 479 A HA 0.027 4.349 4.320 0.004 0.000 0.215 479 A C 2.388 179.994 177.584 0.037 0.000 1.186 479 A CA 1.817 53.866 52.037 0.020 0.000 0.616 479 A CB -0.723 18.285 19.000 0.013 0.000 0.823 479 A HN 0.327 nan 8.150 nan 0.000 0.442 480 A N -0.639 122.226 122.820 0.075 0.000 1.930 480 A HA -0.003 4.319 4.320 0.004 0.000 0.217 480 A C 2.124 179.800 177.584 0.155 0.000 1.175 480 A CA 1.685 53.779 52.037 0.095 0.000 0.627 480 A CB -0.567 18.477 19.000 0.075 0.000 0.815 480 A HN 0.661 nan 8.150 nan 0.000 0.443 481 L N -0.710 120.631 121.223 0.196 0.000 2.056 481 L HA -0.089 4.253 4.340 0.004 0.000 0.207 481 L C 2.229 179.298 176.870 0.331 0.000 1.078 481 L CA 1.964 56.989 54.840 0.308 0.000 0.749 481 L CB -0.606 41.681 42.059 0.380 0.000 0.901 481 L HN 0.364 nan 8.230 nan 0.000 0.433 482 L N -0.358 120.926 121.223 0.102 0.000 1.989 482 L HA -0.216 4.126 4.340 0.004 0.000 0.211 482 L C 2.089 178.924 176.870 -0.060 0.000 1.071 482 L CA 2.060 56.728 54.840 -0.287 0.000 0.749 482 L CB -1.086 40.537 42.059 -0.726 0.000 0.890 482 L HN 0.308 nan 8.230 nan 0.000 0.431 483 D N -1.533 118.867 120.400 0.000 0.000 2.123 483 D HA -0.258 4.384 4.640 0.004 0.000 0.196 483 D C 2.020 178.379 176.300 0.098 0.000 0.992 483 D CA 1.711 55.731 54.000 0.034 0.000 0.833 483 D CB -0.339 40.489 40.800 0.047 0.000 0.954 483 D HN 0.512 nan 8.370 nan 0.000 0.455 484 Y N 1.759 122.101 120.300 0.069 0.000 2.114 484 Y HA -0.274 4.279 4.550 0.004 0.000 0.284 484 Y C 2.592 178.594 175.900 0.170 0.000 1.143 484 Y CA 2.643 60.809 58.100 0.112 0.000 1.135 484 Y CB -0.664 37.876 38.460 0.133 0.000 0.980 484 Y HN 0.059 nan 8.280 nan 0.000 0.499 485 T N -1.822 112.879 114.554 0.245 0.000 2.788 485 T HA -0.239 4.114 4.350 0.004 0.000 0.268 485 T C 1.897 176.671 174.700 0.123 0.000 1.044 485 T CA 1.791 64.029 62.100 0.230 0.000 1.139 485 T CB -0.566 68.490 68.868 0.314 0.000 0.867 485 T HN 0.422 nan 8.240 nan 0.000 0.454 486 M N 0.428 120.064 119.600 0.060 0.000 2.099 486 M HA 0.016 4.498 4.480 0.004 0.000 0.262 486 M C 2.893 179.177 176.300 -0.027 0.000 1.067 486 M CA 1.504 56.816 55.300 0.020 0.000 1.124 486 M CB -0.766 31.829 32.600 -0.009 0.000 1.353 486 M HN 0.522 nan 8.290 nan 0.000 0.410 487 C N 1.361 120.618 119.300 -0.071 0.000 2.453 487 C HA -0.099 4.363 4.460 0.004 0.000 0.277 487 C C 2.328 177.198 174.990 -0.200 0.000 1.262 487 C CA 1.121 60.070 59.018 -0.115 0.000 1.718 487 C CB -1.029 26.647 27.740 -0.107 0.000 2.031 487 C HN 0.528 nan 8.230 nan 0.000 0.480 488 N N -1.406 117.092 118.700 -0.336 0.000 2.325 488 N HA 0.085 4.827 4.740 0.004 0.000 0.182 488 N C -0.500 174.573 175.510 -0.727 0.000 1.088 488 N CA 0.633 53.355 53.050 -0.547 0.000 0.879 488 N CB 0.258 38.255 38.487 -0.816 0.000 0.983 488 N HN 0.633 nan 8.380 nan 0.000 0.471 489 Y N 0.345 120.571 120.300 -0.122 0.000 2.555 489 Y HA 0.286 4.838 4.550 0.003 0.000 0.317 489 Y C -1.702 174.185 175.900 -0.022 0.000 0.928 489 Y CA -1.521 56.553 58.100 -0.045 0.000 1.116 489 Y CB 1.073 39.531 38.460 -0.003 0.000 1.169 489 Y HN -0.029 nan 8.280 nan 0.000 0.627 490 P HA -0.230 nan 4.420 nan 0.000 0.217 490 P C 0.830 178.157 177.300 0.046 0.000 1.148 490 P CA 1.614 64.730 63.100 0.027 0.000 0.828 490 P CB 0.537 32.228 31.700 -0.015 0.000 0.783 491 Q N -0.455 119.378 119.800 0.055 0.000 2.230 491 Q HA -0.063 4.279 4.340 0.004 0.000 0.202 491 Q C 0.956 176.999 176.000 0.071 0.000 0.963 491 Q CA 0.752 56.588 55.803 0.055 0.000 0.866 491 Q CB -0.170 28.598 28.738 0.051 0.000 0.931 491 Q HN 0.522 nan 8.270 nan 0.000 0.452 492 Q N 1.034 120.898 119.800 0.106 0.000 2.673 492 Q HA 0.059 4.402 4.340 0.004 0.000 0.224 492 Q C 0.855 176.909 176.000 0.090 0.000 1.226 492 Q CA -0.067 55.793 55.803 0.095 0.000 1.019 492 Q CB 0.664 29.466 28.738 0.107 0.000 1.312 492 Q HN 0.268 nan 8.270 nan 0.000 0.566 493 T N -1.230 113.365 114.554 0.068 0.000 2.897 493 T HA -0.184 4.168 4.350 0.004 0.000 0.271 493 T C 0.875 175.621 174.700 0.078 0.000 1.084 493 T CA 1.246 63.384 62.100 0.064 0.000 1.123 493 T CB 0.084 68.979 68.868 0.046 0.000 0.865 493 T HN 0.507 nan 8.240 nan 0.000 0.496 494 E N -0.076 120.172 120.200 0.079 0.000 2.558 494 E HA 0.251 4.603 4.350 0.004 0.000 0.205 494 E C 1.582 178.245 176.600 0.105 0.000 1.006 494 E CA -0.367 56.089 56.400 0.093 0.000 0.961 494 E CB 0.351 30.088 29.700 0.063 0.000 1.044 494 E HN 0.486 nan 8.360 nan 0.000 0.465 495 K N 0.884 121.350 120.400 0.110 0.000 2.059 495 K HA -0.240 4.082 4.320 0.004 0.000 0.212 495 K C 1.785 178.461 176.600 0.128 0.000 1.050 495 K CA 1.485 57.828 56.287 0.092 0.000 0.927 495 K CB -0.157 32.394 32.500 0.085 0.000 0.714 495 K HN 0.127 nan 8.250 nan 0.000 0.447 496 F N 0.823 120.801 119.950 0.047 0.000 2.043 496 F HA -0.200 4.329 4.527 0.003 0.000 0.297 496 F C 2.039 177.858 175.800 0.032 0.000 1.118 496 F CA 2.366 60.399 58.000 0.055 0.000 1.202 496 F CB -1.025 38.011 39.000 0.061 0.000 0.965 496 F HN 0.130 nan 8.300 nan 0.000 0.482 497 G N -0.938 107.876 108.800 0.023 0.000 2.422 497 G HA2 -0.226 3.736 3.960 0.004 0.000 0.218 497 G HA3 -0.226 3.736 3.960 0.004 0.000 0.218 497 G C 1.466 176.290 174.900 -0.126 0.000 1.146 497 G CA 0.750 45.781 45.100 -0.115 0.000 0.769 497 G HN 0.514 nan 8.290 nan 0.000 0.547 498 Q N -0.316 119.447 119.800 -0.062 0.000 2.124 498 Q HA 0.063 4.405 4.340 0.004 0.000 0.202 498 Q C 2.618 178.548 176.000 -0.117 0.000 0.977 498 Q CA 0.734 56.496 55.803 -0.068 0.000 0.850 498 Q CB -0.216 28.502 28.738 -0.033 0.000 0.901 498 Q HN 0.430 nan 8.270 nan 0.000 0.429 499 L N 0.263 121.405 121.223 -0.136 0.000 2.005 499 L HA -0.201 4.142 4.340 0.004 0.000 0.207 499 L C 2.287 179.027 176.870 -0.217 0.000 1.072 499 L CA 1.007 55.738 54.840 -0.182 0.000 0.744 499 L CB -0.405 41.583 42.059 -0.118 0.000 0.895 499 L HN 0.263 nan 8.230 nan 0.000 0.433 500 L N -0.485 120.580 121.223 -0.263 0.000 2.127 500 L HA -0.247 4.096 4.340 0.004 0.000 0.211 500 L C 2.404 179.170 176.870 -0.173 0.000 1.089 500 L CA 0.988 55.678 54.840 -0.249 0.000 0.757 500 L CB -0.421 41.414 42.059 -0.372 0.000 0.899 500 L HN 0.310 nan 8.230 nan 0.000 0.434 501 L N -0.626 120.505 121.223 -0.153 0.000 2.450 501 L HA -0.169 4.174 4.340 0.004 0.000 0.224 501 L C 2.375 179.180 176.870 -0.108 0.000 1.149 501 L CA 0.485 55.259 54.840 -0.110 0.000 0.816 501 L CB -0.237 41.769 42.059 -0.088 0.000 0.932 501 L HN 0.181 nan 8.230 nan 0.000 0.449 502 R N -0.649 119.769 120.500 -0.137 0.000 2.240 502 R HA 0.044 4.386 4.340 0.004 0.000 0.203 502 R C 1.991 178.221 176.300 -0.117 0.000 1.011 502 R CA 0.551 56.568 56.100 -0.138 0.000 1.007 502 R CB -0.308 29.868 30.300 -0.206 0.000 0.911 502 R HN 0.265 nan 8.270 nan 0.000 0.468 503 L N 0.423 121.580 121.223 -0.111 0.000 2.046 503 L HA -0.120 4.223 4.340 0.004 0.000 0.208 503 L C -0.701 176.128 176.870 -0.069 0.000 1.077 503 L CA 1.532 56.322 54.840 -0.083 0.000 0.747 503 L CB -1.116 40.899 42.059 -0.073 0.000 0.896 503 L HN 0.121 nan 8.230 nan 0.000 0.432 504 P HA -0.133 nan 4.420 nan 0.000 0.219 504 P C 1.159 178.418 177.300 -0.067 0.000 1.150 504 P CA 1.115 64.178 63.100 -0.061 0.000 0.814 504 P CB 0.063 31.729 31.700 -0.057 0.000 0.787 505 E N -0.629 119.528 120.200 -0.071 0.000 2.152 505 E HA -0.081 4.271 4.350 0.004 0.000 0.192 505 E C 1.950 178.511 176.600 -0.065 0.000 0.983 505 E CA 0.770 57.127 56.400 -0.072 0.000 0.818 505 E CB -0.501 29.159 29.700 -0.066 0.000 0.758 505 E HN 0.279 nan 8.360 nan 0.000 0.467 506 I N 0.798 121.332 120.570 -0.060 0.000 2.252 506 I HA -0.211 3.961 4.170 0.004 0.000 0.245 506 I C 2.622 178.703 176.117 -0.061 0.000 1.102 506 I CA 0.612 61.883 61.300 -0.048 0.000 1.385 506 I CB -0.110 37.863 38.000 -0.044 0.000 1.064 506 I HN 0.009 nan 8.210 nan 0.000 0.414 507 R N 1.052 121.512 120.500 -0.067 0.000 2.083 507 R HA -0.136 4.207 4.340 0.004 0.000 0.237 507 R C 2.307 178.561 176.300 -0.078 0.000 1.137 507 R CA 1.840 57.897 56.100 -0.073 0.000 0.951 507 R CB -0.806 29.457 30.300 -0.061 0.000 0.851 507 R HN 0.385 nan 8.270 nan 0.000 0.434 508 A N 0.695 123.467 122.820 -0.079 0.000 1.902 508 A HA -0.108 4.214 4.320 0.004 0.000 0.217 508 A C 2.354 179.883 177.584 -0.092 0.000 1.181 508 A CA 1.258 53.240 52.037 -0.092 0.000 0.623 508 A CB -0.477 18.453 19.000 -0.117 0.000 0.818 508 A HN 0.271 nan 8.150 nan 0.000 0.443 509 I N 0.682 121.203 120.570 -0.082 0.000 2.315 509 I HA -0.230 3.943 4.170 0.004 0.000 0.248 509 I C 2.851 178.937 176.117 -0.050 0.000 1.117 509 I CA 1.511 62.780 61.300 -0.052 0.000 1.404 509 I CB -0.268 37.724 38.000 -0.012 0.000 1.071 509 I HN 0.524 nan 8.210 nan 0.000 0.419 510 S N 0.776 116.428 115.700 -0.081 0.000 2.383 510 S HA -0.145 4.327 4.470 0.004 0.000 0.227 510 S C 2.047 176.572 174.600 -0.125 0.000 1.026 510 S CA 0.808 58.929 58.200 -0.133 0.000 0.981 510 S CB -0.250 62.835 63.200 -0.192 0.000 0.818 510 S HN 0.250 nan 8.310 nan 0.000 0.472 511 M N 1.516 121.063 119.600 -0.089 0.000 2.132 511 M HA -0.018 4.465 4.480 0.004 0.000 0.263 511 M C 2.567 178.865 176.300 -0.004 0.000 1.065 511 M CA 1.484 56.752 55.300 -0.054 0.000 1.122 511 M CB -1.458 31.114 32.600 -0.047 0.000 1.365 511 M HN 0.573 nan 8.290 nan 0.000 0.411 512 Q N -0.113 119.686 119.800 -0.002 0.000 2.119 512 Q HA -0.095 4.247 4.340 0.004 0.000 0.201 512 Q C 2.016 178.075 176.000 0.098 0.000 0.972 512 Q CA 1.688 57.516 55.803 0.042 0.000 0.847 512 Q CB 0.040 28.791 28.738 0.022 0.000 0.903 512 Q HN 0.480 nan 8.270 nan 0.000 0.433 513 A N 0.832 123.689 122.820 0.063 0.000 1.902 513 A HA -0.211 4.112 4.320 0.004 0.000 0.217 513 A C 1.794 179.500 177.584 0.203 0.000 1.181 513 A CA 1.550 53.656 52.037 0.115 0.000 0.623 513 A CB -0.483 18.529 19.000 0.021 0.000 0.818 513 A HN 0.484 nan 8.150 nan 0.000 0.443 514 E N -0.318 119.950 120.200 0.112 0.000 2.077 514 E HA -0.203 4.149 4.350 0.004 0.000 0.193 514 E C 2.017 178.786 176.600 0.283 0.000 0.989 514 E CA 1.331 57.846 56.400 0.193 0.000 0.800 514 E CB -0.179 29.587 29.700 0.110 0.000 0.746 514 E HN 0.738 nan 8.360 nan 0.000 0.452 515 E N 0.089 120.421 120.200 0.220 0.000 2.058 515 E HA -0.233 4.120 4.350 0.004 0.000 0.194 515 E C 1.934 178.720 176.600 0.310 0.000 0.997 515 E CA 1.227 57.765 56.400 0.231 0.000 0.801 515 E CB -0.256 29.534 29.700 0.149 0.000 0.746 515 E HN 0.299 nan 8.360 nan 0.000 0.450 516 Y N 1.381 121.797 120.300 0.194 0.000 2.097 516 Y HA -0.254 4.299 4.550 0.004 0.000 0.282 516 Y C 2.181 178.260 175.900 0.299 0.000 1.152 516 Y CA 1.403 59.637 58.100 0.222 0.000 1.136 516 Y CB -0.362 38.200 38.460 0.170 0.000 0.975 516 Y HN 0.035 nan 8.280 nan 0.000 0.498 517 L N -0.585 120.783 121.223 0.241 0.000 2.046 517 L HA -0.200 4.143 4.340 0.004 0.000 0.208 517 L C 2.132 179.104 176.870 0.168 0.000 1.077 517 L CA 1.846 56.787 54.840 0.168 0.000 0.747 517 L CB -1.260 40.982 42.059 0.305 0.000 0.896 517 L HN 0.389 nan 8.230 nan 0.000 0.432 518 Y N -1.726 118.687 120.300 0.188 0.000 2.224 518 Y HA -0.332 4.220 4.550 0.004 0.000 0.289 518 Y C 2.508 178.518 175.900 0.184 0.000 1.146 518 Y CA 2.217 60.451 58.100 0.224 0.000 1.182 518 Y CB -0.387 38.206 38.460 0.221 0.000 0.983 518 Y HN 0.378 nan 8.280 nan 0.000 0.524 519 Y N 0.999 121.398 120.300 0.164 0.000 2.181 519 Y HA -0.237 4.316 4.550 0.004 0.000 0.288 519 Y C 2.098 177.960 175.900 -0.065 0.000 1.146 519 Y CA 1.747 59.876 58.100 0.047 0.000 1.164 519 Y CB -0.286 38.178 38.460 0.006 0.000 0.982 519 Y HN -0.109 nan 8.280 nan 0.000 0.515 520 K N -0.605 119.651 120.400 -0.240 0.000 2.097 520 K HA -0.232 4.091 4.320 0.004 0.000 0.206 520 K C 2.045 178.541 176.600 -0.173 0.000 1.049 520 K CA 1.832 57.914 56.287 -0.341 0.000 0.933 520 K CB -1.037 31.302 32.500 -0.269 0.000 0.717 520 K HN 0.512 nan 8.250 nan 0.000 0.442 521 H N 1.470 120.428 119.070 -0.187 0.000 2.321 521 H HA 0.001 4.560 4.556 0.004 0.000 0.300 521 H C 1.789 176.992 175.328 -0.210 0.000 1.087 521 H CA 1.335 57.270 56.048 -0.188 0.000 1.319 521 H CB -0.197 29.374 29.762 -0.318 0.000 1.379 521 H HN -0.034 nan 8.280 nan 0.000 0.501 522 L N 0.444 121.448 121.223 -0.364 0.000 2.265 522 L HA -0.124 4.219 4.340 0.004 0.000 0.215 522 L C 1.301 177.984 176.870 -0.313 0.000 1.117 522 L CA 1.159 55.783 54.840 -0.359 0.000 0.782 522 L CB -0.658 41.307 42.059 -0.158 0.000 0.914 522 L HN 0.469 nan 8.230 nan 0.000 0.441 523 N N 0.174 118.662 118.700 -0.353 0.000 2.398 523 N HA 0.004 4.746 4.740 0.004 0.000 0.188 523 N C 1.327 176.721 175.510 -0.194 0.000 1.122 523 N CA 0.844 53.711 53.050 -0.307 0.000 0.866 523 N CB 0.601 38.829 38.487 -0.433 0.000 0.970 523 N HN 0.413 nan 8.380 nan 0.000 0.462 524 G N 1.416 110.117 108.800 -0.166 0.000 2.153 524 G HA2 -0.238 3.725 3.960 0.004 0.000 0.252 524 G HA3 -0.238 3.725 3.960 0.004 0.000 0.252 524 G C 0.377 175.293 174.900 0.026 0.000 0.994 524 G CA 0.362 45.422 45.100 -0.068 0.000 0.698 524 G HN 0.319 nan 8.290 nan 0.000 0.521 525 D N -0.514 119.898 120.400 0.021 0.000 2.339 525 D HA 0.156 4.799 4.640 0.004 0.000 0.217 525 D C 1.104 177.620 176.300 0.360 0.000 1.050 525 D CA 0.376 54.448 54.000 0.119 0.000 0.856 525 D CB 0.685 41.430 40.800 -0.091 0.000 0.922 525 D HN 0.331 nan 8.370 nan 0.000 0.518 526 V N 2.788 122.890 119.914 0.314 0.000 2.383 526 V HA 0.222 4.344 4.120 0.004 0.000 0.275 526 V C -2.064 174.153 176.094 0.205 0.000 1.036 526 V CA -1.695 60.767 62.300 0.269 0.000 0.889 526 V CB 1.411 33.347 31.823 0.189 0.000 0.985 526 V HN -0.134 nan 8.190 nan 0.000 0.459 527 P HA 0.155 nan 4.420 nan 0.000 0.266 527 P C -1.016 176.318 177.300 0.057 0.000 1.195 527 P CA 0.300 63.422 63.100 0.037 0.000 0.768 527 P CB 0.195 31.872 31.700 -0.038 0.000 0.838 528 Y N -0.149 120.159 120.300 0.013 0.000 2.833 528 Y HA 0.510 5.062 4.550 0.004 0.000 0.323 528 Y C 0.755 176.658 175.900 0.005 0.000 1.220 528 Y CA -1.600 56.497 58.100 -0.005 0.000 1.174 528 Y CB -0.098 38.382 38.460 0.034 0.000 1.404 528 Y HN 0.288 nan 8.280 nan 0.000 0.607 529 N N 0.525 119.370 118.700 0.242 0.000 2.735 529 N HA -0.253 4.489 4.740 0.004 0.000 0.248 529 N C -1.669 173.869 175.510 0.046 0.000 1.083 529 N CA 1.114 54.245 53.050 0.135 0.000 0.703 529 N CB -1.563 36.977 38.487 0.088 0.000 1.005 529 N HN 1.029 nan 8.380 nan 0.000 0.550 530 N N -1.781 116.937 118.700 0.030 0.000 3.102 530 N HA 0.401 5.143 4.740 0.004 0.000 0.299 530 N C 0.470 175.960 175.510 -0.034 0.000 1.482 530 N CA -0.795 52.282 53.050 0.045 0.000 0.785 530 N CB -0.282 38.234 38.487 0.048 0.000 1.680 530 N HN -0.057 nan 8.380 nan 0.000 0.594 531 L N -0.163 121.029 121.223 -0.052 0.000 2.109 531 L HA 0.241 4.583 4.340 0.004 0.000 0.207 531 L C 1.729 178.403 176.870 -0.325 0.000 1.086 531 L CA 1.253 55.931 54.840 -0.270 0.000 0.760 531 L CB -0.870 40.836 42.059 -0.590 0.000 0.910 531 L HN 0.706 nan 8.230 nan 0.000 0.437 532 L N -1.216 119.859 121.223 -0.246 0.000 1.989 532 L HA -0.270 4.072 4.340 0.004 0.000 0.211 532 L C 2.472 179.073 176.870 -0.450 0.000 1.071 532 L CA 1.689 56.343 54.840 -0.309 0.000 0.749 532 L CB -0.244 41.724 42.059 -0.151 0.000 0.890 532 L HN 0.286 nan 8.230 nan 0.000 0.431 533 I N 0.167 120.509 120.570 -0.380 0.000 2.315 533 I HA -0.273 3.899 4.170 0.004 0.000 0.248 533 I C 2.459 178.188 176.117 -0.646 0.000 1.117 533 I CA 1.217 62.180 61.300 -0.561 0.000 1.404 533 I CB -0.414 37.343 38.000 -0.404 0.000 1.071 533 I HN 0.294 nan 8.210 nan 0.000 0.419 534 E N -0.245 119.708 120.200 -0.411 0.000 2.085 534 E HA -0.250 4.102 4.350 0.004 0.000 0.194 534 E C 2.195 178.572 176.600 -0.371 0.000 0.994 534 E CA 1.235 57.456 56.400 -0.299 0.000 0.801 534 E CB 0.061 29.635 29.700 -0.210 0.000 0.743 534 E HN 0.250 nan 8.360 nan 0.000 0.453 535 M N -0.005 119.230 119.600 -0.609 0.000 2.175 535 M HA -0.134 4.349 4.480 0.004 0.000 0.264 535 M C 2.234 178.176 176.300 -0.597 0.000 1.063 535 M CA 0.949 55.722 55.300 -0.878 0.000 1.119 535 M CB -0.748 30.715 32.600 -1.895 0.000 1.377 535 M HN 0.181 nan 8.290 nan 0.000 0.415 536 L N -0.579 120.336 121.223 -0.514 0.000 2.191 536 L HA -0.188 4.155 4.340 0.004 0.000 0.212 536 L C 2.116 179.117 176.870 0.218 0.000 1.103 536 L CA 1.478 56.286 54.840 -0.054 0.000 0.769 536 L CB -1.032 40.885 42.059 -0.236 0.000 0.908 536 L HN 0.331 nan 8.230 nan 0.000 0.438 537 H N -1.170 117.911 119.070 0.019 0.000 2.539 537 H HA 0.426 4.985 4.556 0.004 0.000 0.269 537 H C 0.974 176.327 175.328 0.042 0.000 0.980 537 H CA -0.062 56.031 56.048 0.074 0.000 1.152 537 H CB -0.530 29.250 29.762 0.030 0.000 1.407 537 H HN 0.224 nan 8.280 nan 0.000 0.564 538 A N 1.693 124.581 122.820 0.114 0.000 2.386 538 A HA 0.388 4.711 4.320 0.004 0.000 0.246 538 A C 0.771 178.416 177.584 0.102 0.000 1.089 538 A CA -0.305 51.776 52.037 0.074 0.000 0.790 538 A CB 0.580 19.597 19.000 0.029 0.000 1.042 538 A HN 0.453 nan 8.150 nan 0.000 0.497 539 K N 0.000 120.446 120.400 0.076 0.000 2.780 539 K HA 0.000 4.322 4.320 0.004 0.000 0.191 539 K CA 0.000 56.327 56.287 0.067 0.000 0.838 539 K CB 0.000 32.529 32.500 0.048 0.000 1.064 539 K HN 0.000 nan 8.250 nan 0.000 0.543