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 1zjk_1_A DATA FIRST_RESID 296 DATA SEQUENCE TAHAcPYPMA PPNGHVSPVQ AKYILKDSFS IFcETGYELL QGHLPLKSFT DATA SEQUENCE AVcQKDGSWD RPMPAcSIVD cGPPDDLPSG RVEYITGPGV TTYKAVIQYS DATA SEQUENCE cEETFYTMKV NDGKYVcEAD GFWTSSKGEK SLPVcEPVcG LSARTTGGQI DATA SEQUENCE YGGQKAKPGD FPWQVLILGG TTAAGALLYD NWVLTAAHAV YEQKHDASAL DATA SEQUENCE DIRMGTLKRL SPHYTQAWSE AVFIHEGYTH DAGFDNDIAL IKLNNKVVIN DATA SEQUENCE SNITPIcLPR KEAESFMRTD DIGTASGWGL TQRGFLARNL MYVDIPIVDH DATA SEQUENCE QKcTAAYEKP PYPRGSVTAN MLcAGLESGG KDScRGDSGG ALVFLDSETE DATA SEQUENCE RWFVGGIVSW GSMNcXEAGQ YGVYTKVINY IPWIENIISD F 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 296 T HA 0.000 nan 4.350 nan 0.000 0.228 296 T C 0.000 174.762 174.700 0.103 0.000 1.109 296 T CA 0.000 62.140 62.100 0.066 0.000 1.349 296 T CB 0.000 nan 68.868 nan 0.000 0.612 297 A N 3.123 125.999 122.820 0.094 0.000 2.363 297 A HA 0.813 5.135 4.320 0.003 0.000 0.296 297 A C -0.224 177.414 177.584 0.091 0.000 1.237 297 A CA -0.594 51.475 52.037 0.054 0.000 0.773 297 A CB 0.274 19.281 19.000 0.012 0.000 1.153 297 A HN 0.831 nan 8.150 nan 0.000 0.473 298 H N 0.556 119.610 119.070 -0.026 0.000 2.864 298 H HA 0.847 5.405 4.556 0.003 0.000 0.354 298 H C -0.181 175.126 175.328 -0.035 0.000 1.208 298 H CA -0.464 55.569 56.048 -0.024 0.000 1.191 298 H CB 1.515 31.262 29.762 -0.024 0.000 1.889 298 H HN 0.609 nan 8.280 nan 0.000 0.574 299 A N 0.491 123.343 122.820 0.054 0.000 2.322 299 A HA 0.442 4.764 4.320 0.003 0.000 0.269 299 A C -0.077 177.464 177.584 -0.072 0.000 1.094 299 A CA -0.393 51.644 52.037 0.000 0.000 0.807 299 A CB 0.108 19.160 19.000 0.087 0.000 1.047 299 A HN 0.719 nan 8.150 nan 0.000 0.487 300 c N 1.666 120.177 118.600 -0.147 0.000 2.365 300 c HA 0.577 5.149 4.570 0.003 0.000 0.349 300 c C -2.147 171.961 174.090 0.030 0.000 1.191 300 c CA -0.861 55.283 56.329 -0.308 0.000 2.114 300 c CB 0.662 42.531 42.510 -1.069 0.000 2.367 300 c HN 0.729 nan 8.230 nan 0.000 0.530 301 P HA -0.084 nan 4.420 nan 0.000 0.261 301 P C -0.790 176.768 177.300 0.430 0.000 1.173 301 P CA 0.311 63.583 63.100 0.287 0.000 0.760 301 P CB 0.048 31.921 31.700 0.289 0.000 0.783 302 Y N 6.519 126.954 120.300 0.224 0.000 2.721 302 Y HA 0.057 4.608 4.550 0.003 0.000 0.329 302 Y C -1.459 174.465 175.900 0.039 0.000 1.211 302 Y CA -1.573 56.642 58.100 0.190 0.000 1.512 302 Y CB -0.186 38.358 38.460 0.140 0.000 1.249 302 Y HN 0.343 nan 8.280 nan 0.000 0.549 303 P HA 0.083 nan 4.420 nan 0.000 0.275 303 P C -0.870 176.099 177.300 -0.551 0.000 1.276 303 P CA 0.247 62.870 63.100 -0.795 0.000 0.782 303 P CB 0.435 31.054 31.700 -1.801 0.000 0.851 304 M N 2.888 122.326 119.600 -0.269 0.000 2.080 304 M HA 0.374 4.856 4.480 0.003 0.000 0.350 304 M C 0.611 176.802 176.300 -0.181 0.000 1.173 304 M CA -0.567 54.649 55.300 -0.140 0.000 1.052 304 M CB 1.668 34.249 32.600 -0.031 0.000 1.577 304 M HN 0.357 nan 8.290 nan 0.000 0.455 305 A N 6.707 129.427 122.820 -0.166 0.000 2.466 305 A HA 0.496 4.818 4.320 0.003 0.000 0.238 305 A C -2.138 175.376 177.584 -0.116 0.000 1.074 305 A CA -0.891 51.057 52.037 -0.148 0.000 0.774 305 A CB -0.611 18.334 19.000 -0.091 0.000 1.015 305 A HN 0.529 nan 8.150 nan 0.000 0.498 306 P HA 0.296 nan 4.420 nan 0.000 0.274 306 P C -2.722 174.521 177.300 -0.095 0.000 1.246 306 P CA -1.416 61.615 63.100 -0.115 0.000 0.795 306 P CB -0.713 30.900 31.700 -0.145 0.000 1.006 307 P HA -0.028 nan 4.420 nan 0.000 0.262 307 P C 0.129 177.346 177.300 -0.138 0.000 1.182 307 P CA 0.664 63.714 63.100 -0.084 0.000 0.761 307 P CB -0.222 31.445 31.700 -0.055 0.000 0.795 308 N N -0.111 118.475 118.700 -0.190 0.000 2.747 308 N HA -0.142 4.599 4.740 0.003 0.000 0.249 308 N C 0.327 175.704 175.510 -0.223 0.000 1.107 308 N CA 1.491 54.338 53.050 -0.339 0.000 0.707 308 N CB -1.555 36.469 38.487 -0.771 0.000 1.054 308 N HN 0.681 nan 8.380 nan 0.000 0.555 309 G N -0.890 107.840 108.800 -0.117 0.000 2.695 309 G HA2 0.683 4.644 3.960 0.003 0.000 0.290 309 G HA3 0.683 4.644 3.960 0.003 0.000 0.290 309 G C -1.129 173.768 174.900 -0.004 0.000 1.410 309 G CA -0.581 44.458 45.100 -0.103 0.000 0.844 309 G HN 0.471 nan 8.290 nan 0.000 0.478 310 H N -2.762 116.302 119.070 -0.011 0.000 3.016 310 H HA 0.707 5.265 4.556 0.003 0.000 0.362 310 H C -1.298 174.056 175.328 0.043 0.000 1.233 310 H CA -1.168 54.884 56.048 0.008 0.000 1.124 310 H CB 1.505 31.288 29.762 0.036 0.000 1.850 310 H HN 0.408 nan 8.280 nan 0.000 0.549 311 V N 2.561 122.562 119.914 0.144 0.000 2.465 311 V HA 0.150 4.271 4.120 0.003 0.000 0.279 311 V C 1.055 177.313 176.094 0.273 0.000 1.045 311 V CA 0.400 62.762 62.300 0.102 0.000 0.938 311 V CB 1.045 32.777 31.823 -0.150 0.000 0.986 311 V HN 1.077 nan 8.190 nan 0.000 0.467 312 S N 5.771 121.672 115.700 0.335 0.000 2.336 312 S HA 0.029 4.500 4.470 0.003 0.000 0.214 312 S C -1.283 173.482 174.600 0.275 0.000 1.032 312 S CA 0.486 58.922 58.200 0.394 0.000 1.001 312 S CB -1.349 62.154 63.200 0.504 0.000 0.953 312 S HN 0.733 nan 8.310 nan 0.000 0.430 313 P HA 0.439 nan 4.420 nan 0.000 0.284 313 P C -1.221 176.229 177.300 0.251 0.000 1.343 313 P CA -0.202 63.037 63.100 0.231 0.000 0.826 313 P CB 1.048 32.899 31.700 0.251 0.000 0.956 314 V N 5.221 125.240 119.914 0.175 0.000 2.356 314 V HA 0.094 4.216 4.120 0.003 0.000 0.258 314 V C 0.746 176.894 176.094 0.091 0.000 1.065 314 V CA 0.086 62.487 62.300 0.169 0.000 0.935 314 V CB -0.242 31.665 31.823 0.140 0.000 1.061 314 V HN 0.506 nan 8.190 nan 0.000 0.484 315 Q N 2.794 122.573 119.800 -0.034 0.000 2.248 315 Q HA 0.628 4.970 4.340 0.003 0.000 0.263 315 Q C 1.178 177.145 176.000 -0.056 0.000 1.007 315 Q CA -0.317 55.354 55.803 -0.219 0.000 0.877 315 Q CB 1.971 30.336 28.738 -0.621 0.000 1.315 315 Q HN 0.647 nan 8.270 nan 0.000 0.454 316 A N 0.836 123.640 122.820 -0.027 0.000 1.969 316 A HA 0.072 4.393 4.320 0.003 0.000 0.218 316 A C 0.853 178.501 177.584 0.106 0.000 1.169 316 A CA 1.965 54.030 52.037 0.047 0.000 0.635 316 A CB -0.212 18.783 19.000 -0.007 0.000 0.810 316 A HN 0.621 nan 8.150 nan 0.000 0.445 317 K N -1.321 119.067 120.400 -0.021 0.000 2.546 317 K HA 0.623 4.945 4.320 0.003 0.000 0.264 317 K C -1.570 174.950 176.600 -0.132 0.000 0.937 317 K CA -0.712 55.615 56.287 0.066 0.000 0.833 317 K CB 0.721 33.267 32.500 0.075 0.000 1.378 317 K HN 0.268 nan 8.250 nan 0.000 0.432 318 Y N -0.086 120.307 120.300 0.156 0.000 2.364 318 Y HA 0.749 5.301 4.550 0.003 0.000 0.340 318 Y C 0.972 176.860 175.900 -0.020 0.000 0.975 318 Y CA -0.443 57.725 58.100 0.114 0.000 1.089 318 Y CB 1.620 40.237 38.460 0.261 0.000 1.192 318 Y HN 0.875 nan 8.280 nan 0.000 0.454 319 I N 1.355 121.969 120.570 0.073 0.000 3.617 319 I HA 0.693 4.865 4.170 0.003 0.000 0.283 319 I C -0.458 175.594 176.117 -0.109 0.000 1.160 319 I CA -1.583 59.681 61.300 -0.059 0.000 1.084 319 I CB 0.629 38.607 38.000 -0.036 0.000 1.365 319 I HN 0.692 nan 8.210 nan 0.000 0.494 320 L N 1.435 122.566 121.223 -0.153 0.000 2.559 320 L HA 0.408 4.750 4.340 0.003 0.000 0.282 320 L C 1.516 178.349 176.870 -0.061 0.000 1.232 320 L CA 1.989 56.745 54.840 -0.140 0.000 0.885 320 L CB -0.050 41.935 42.059 -0.122 0.000 1.131 320 L HN 2.283 nan 8.230 nan 0.000 0.498 321 K N 1.624 121.994 120.400 -0.050 0.000 3.575 321 K HA -0.219 4.103 4.320 0.003 0.000 0.272 321 K C 0.636 177.260 176.600 0.039 0.000 1.019 321 K CA 1.532 57.815 56.287 -0.007 0.000 1.123 321 K CB -3.026 29.472 32.500 -0.004 0.000 1.364 321 K HN 0.860 nan 8.250 nan 0.000 0.482 322 D N -0.115 120.328 120.400 0.071 0.000 2.372 322 D HA 0.620 5.262 4.640 0.003 0.000 0.243 322 D C 0.382 176.836 176.300 0.257 0.000 1.297 322 D CA 0.855 54.962 54.000 0.178 0.000 0.958 322 D CB 1.271 42.228 40.800 0.261 0.000 1.114 322 D HN 0.578 nan 8.370 nan 0.000 0.496 323 S N -1.310 114.603 115.700 0.355 0.000 2.565 323 S HA 0.671 5.142 4.470 0.003 0.000 0.269 323 S C -1.822 172.981 174.600 0.338 0.000 1.153 323 S CA -0.774 57.589 58.200 0.271 0.000 0.835 323 S CB 0.678 63.942 63.200 0.107 0.000 1.122 323 S HN 0.360 nan 8.310 nan 0.000 0.462 324 F N -0.052 119.887 119.950 -0.018 0.000 2.665 324 F HA 0.842 5.371 4.527 0.003 0.000 0.308 324 F C -0.946 174.748 175.800 -0.178 0.000 1.112 324 F CA -0.598 57.342 58.000 -0.099 0.000 0.972 324 F CB 0.909 39.731 39.000 -0.296 0.000 1.295 324 F HN 0.380 nan 8.300 nan 0.000 0.440 325 S N 2.410 118.111 115.700 0.002 0.000 2.648 325 S HA 0.809 5.281 4.470 0.003 0.000 0.305 325 S C -0.972 173.522 174.600 -0.177 0.000 1.094 325 S CA -0.791 57.258 58.200 -0.251 0.000 0.983 325 S CB 1.927 64.915 63.200 -0.355 0.000 1.101 325 S HN 0.629 nan 8.310 nan 0.000 0.514 326 I N 1.831 122.159 120.570 -0.403 0.000 2.436 326 I HA 0.462 4.634 4.170 0.003 0.000 0.289 326 I C -1.559 174.092 176.117 -0.777 0.000 1.010 326 I CA -0.378 60.676 61.300 -0.410 0.000 1.098 326 I CB 1.173 39.031 38.000 -0.238 0.000 1.266 326 I HN 0.480 nan 8.210 nan 0.000 0.434 327 F N 4.433 124.198 119.950 -0.309 0.000 2.507 327 F HA 0.479 5.007 4.527 0.003 0.000 0.325 327 F C 0.129 175.700 175.800 -0.381 0.000 1.116 327 F CA -0.666 57.145 58.000 -0.315 0.000 0.930 327 F CB 1.393 40.220 39.000 -0.288 0.000 1.146 327 F HN 0.314 nan 8.300 nan 0.000 0.447 328 c N 1.563 120.153 118.600 -0.017 0.000 2.443 328 c HA 0.327 4.898 4.570 0.003 0.000 0.369 328 c C 0.535 174.645 174.090 0.032 0.000 1.241 328 c CA -0.962 55.350 56.329 -0.029 0.000 2.413 328 c CB 0.584 43.101 42.510 0.012 0.000 2.451 328 c HN 0.778 nan 8.230 nan 0.000 0.595 329 E N 0.547 120.740 120.200 -0.011 0.000 2.425 329 E HA 0.097 4.449 4.350 0.003 0.000 0.258 329 E C -0.036 176.605 176.600 0.068 0.000 1.151 329 E CA 0.176 56.587 56.400 0.018 0.000 0.958 329 E CB 0.222 29.855 29.700 -0.112 0.000 0.968 329 E HN 0.613 nan 8.360 nan 0.000 0.451 330 T N 1.112 115.697 114.554 0.052 0.000 2.902 330 T HA 0.254 4.606 4.350 0.003 0.000 0.301 330 T C 1.113 175.659 174.700 -0.257 0.000 1.012 330 T CA 0.794 62.874 62.100 -0.033 0.000 1.151 330 T CB 0.440 69.332 68.868 0.038 0.000 0.946 330 T HN 0.794 nan 8.240 nan 0.000 0.542 331 G N 1.892 110.329 108.800 -0.606 0.000 2.175 331 G HA2 -0.222 3.740 3.960 0.003 0.000 0.244 331 G HA3 -0.222 3.740 3.960 0.003 0.000 0.244 331 G C -0.214 174.259 174.900 -0.711 0.000 0.982 331 G CA -0.255 44.008 45.100 -1.394 0.000 0.641 331 G HN 0.669 nan 8.290 nan 0.000 0.527 332 Y N 1.133 121.234 120.300 -0.332 0.000 2.509 332 Y HA 0.612 5.163 4.550 0.003 0.000 0.341 332 Y C 0.405 176.223 175.900 -0.136 0.000 1.038 332 Y CA -0.774 57.218 58.100 -0.181 0.000 1.089 332 Y CB 1.501 39.889 38.460 -0.120 0.000 1.241 332 Y HN 0.412 nan 8.280 nan 0.000 0.468 333 E N 1.512 121.725 120.200 0.022 0.000 2.288 333 E HA 0.565 4.917 4.350 0.003 0.000 0.268 333 E C -1.716 174.874 176.600 -0.017 0.000 0.885 333 E CA -0.985 55.407 56.400 -0.013 0.000 0.767 333 E CB 2.018 31.689 29.700 -0.049 0.000 1.220 333 E HN 0.511 nan 8.360 nan 0.000 0.427 334 L N 2.626 123.829 121.223 -0.033 0.000 2.410 334 L HA 0.245 4.586 4.340 0.003 0.000 0.273 334 L C -0.441 176.392 176.870 -0.061 0.000 1.144 334 L CA 0.049 54.848 54.840 -0.068 0.000 0.863 334 L CB 0.124 42.143 42.059 -0.067 0.000 1.140 334 L HN 0.431 nan 8.230 nan 0.000 0.463 335 L N 4.083 125.256 121.223 -0.082 0.000 2.409 335 L HA 0.368 4.710 4.340 0.003 0.000 0.272 335 L C -0.640 176.180 176.870 -0.082 0.000 0.980 335 L CA -0.537 54.263 54.840 -0.065 0.000 0.826 335 L CB 2.153 44.180 42.059 -0.054 0.000 1.268 335 L HN 0.475 nan 8.230 nan 0.000 0.407 336 Q N 2.341 122.108 119.800 -0.054 0.000 2.466 336 Q HA 0.584 4.926 4.340 0.003 0.000 0.242 336 Q C 0.412 176.395 176.000 -0.029 0.000 1.046 336 Q CA 0.703 56.478 55.803 -0.046 0.000 0.841 336 Q CB 1.276 30.008 28.738 -0.011 0.000 1.193 336 Q HN 0.785 nan 8.270 nan 0.000 0.508 337 G N 1.677 110.456 108.800 -0.034 0.000 2.523 337 G HA2 -0.425 3.537 3.960 0.003 0.000 0.271 337 G HA3 -0.425 3.537 3.960 0.003 0.000 0.271 337 G C 0.409 175.293 174.900 -0.026 0.000 1.146 337 G CA 0.287 45.372 45.100 -0.025 0.000 0.961 337 G HN 1.048 nan 8.290 nan 0.000 0.549 338 H N -0.680 118.377 119.070 -0.020 0.000 2.520 338 H HA 0.745 5.303 4.556 0.003 0.000 0.284 338 H C 0.894 176.209 175.328 -0.022 0.000 1.037 338 H CA 1.123 57.158 56.048 -0.022 0.000 1.168 338 H CB 0.383 30.135 29.762 -0.017 0.000 1.497 338 H HN 0.839 nan 8.280 nan 0.000 0.547 339 L N 2.097 123.308 121.223 -0.020 0.000 2.265 339 L HA 0.456 4.798 4.340 0.003 0.000 0.289 339 L C -2.661 174.198 176.870 -0.019 0.000 1.033 339 L CA -2.504 52.327 54.840 -0.016 0.000 0.814 339 L CB 2.109 44.163 42.059 -0.009 0.000 1.203 339 L HN 0.001 nan 8.230 nan 0.000 0.423 340 P HA 0.203 nan 4.420 nan 0.000 0.271 340 P C -1.110 176.185 177.300 -0.008 0.000 1.216 340 P CA 0.003 63.091 63.100 -0.020 0.000 0.771 340 P CB 0.568 32.255 31.700 -0.022 0.000 0.864 341 L N 3.030 124.251 121.223 -0.004 0.000 2.334 341 L HA 0.362 4.704 4.340 0.003 0.000 0.275 341 L C 1.714 178.592 176.870 0.014 0.000 1.036 341 L CA -0.733 54.114 54.840 0.011 0.000 0.807 341 L CB 1.023 43.102 42.059 0.033 0.000 1.231 341 L HN 0.333 nan 8.230 nan 0.000 0.438 342 K N 0.850 121.259 120.400 0.015 0.000 2.009 342 K HA -0.100 4.222 4.320 0.003 0.000 0.210 342 K C 0.539 177.158 176.600 0.033 0.000 1.049 342 K CA 1.727 58.027 56.287 0.021 0.000 0.929 342 K CB -0.004 32.505 32.500 0.015 0.000 0.714 342 K HN 0.835 nan 8.250 nan 0.000 0.440 343 S N -1.535 114.177 115.700 0.020 0.000 2.672 343 S HA 0.508 4.980 4.470 0.003 0.000 0.271 343 S C -1.591 173.010 174.600 0.002 0.000 1.171 343 S CA -1.139 57.066 58.200 0.009 0.000 0.817 343 S CB 1.278 64.494 63.200 0.027 0.000 1.150 343 S HN 0.122 nan 8.310 nan 0.000 0.478 344 F N 0.638 120.427 119.950 -0.268 0.000 2.547 344 F HA 0.729 5.257 4.527 0.003 0.000 0.316 344 F C -1.075 174.487 175.800 -0.396 0.000 1.121 344 F CA 0.100 57.916 58.000 -0.308 0.000 0.911 344 F CB 2.302 41.110 39.000 -0.320 0.000 1.179 344 F HN 0.773 nan 8.300 nan 0.000 0.443 345 T N 5.138 119.084 114.554 -1.015 0.000 3.143 345 T HA 0.678 5.030 4.350 0.003 0.000 0.312 345 T C -1.037 173.020 174.700 -1.071 0.000 0.986 345 T CA -0.532 61.046 62.100 -0.871 0.000 1.024 345 T CB 1.218 69.824 68.868 -0.438 0.000 1.030 345 T HN 0.777 nan 8.240 nan 0.000 0.448 346 A N 2.509 124.587 122.820 -1.236 0.000 2.305 346 A HA 0.864 5.186 4.320 0.003 0.000 0.322 346 A C -0.210 177.180 177.584 -0.322 0.000 1.187 346 A CA -0.742 50.789 52.037 -0.844 0.000 0.825 346 A CB 1.084 19.496 19.000 -0.979 0.000 1.164 346 A HN 0.793 nan 8.150 nan 0.000 0.498 347 V N 3.306 123.223 119.914 0.005 0.000 2.487 347 V HA 0.459 4.581 4.120 0.003 0.000 0.298 347 V C -0.182 176.017 176.094 0.175 0.000 1.028 347 V CA -0.758 61.624 62.300 0.137 0.000 0.860 347 V CB 0.960 32.782 31.823 -0.000 0.000 0.991 347 V HN 1.159 nan 8.190 nan 0.000 0.427 348 c N 6.953 125.575 118.600 0.036 0.000 2.540 348 c HA 0.669 5.240 4.570 0.003 0.000 0.377 348 c C 0.866 174.834 174.090 -0.203 0.000 1.274 348 c CA 0.610 56.725 56.329 -0.357 0.000 1.718 348 c CB -0.454 41.657 42.510 -0.665 0.000 2.391 348 c HN 1.250 nan 8.230 nan 0.000 0.565 349 Q N 4.175 123.871 119.800 -0.173 0.000 2.225 349 Q HA 0.477 4.819 4.340 0.003 0.000 0.177 349 Q C 1.569 177.482 176.000 -0.145 0.000 1.073 349 Q CA 0.620 56.354 55.803 -0.115 0.000 1.134 349 Q CB -0.154 nan 28.738 nan 0.000 1.210 349 Q HN 1.010 nan 8.270 nan 0.000 0.599 350 K N 0.230 120.578 120.400 -0.086 0.000 2.288 350 K HA 0.004 4.325 4.320 0.003 0.000 0.201 350 K C 0.575 177.158 176.600 -0.027 0.000 1.048 350 K CA 1.367 57.616 56.287 -0.063 0.000 0.956 350 K CB -0.446 32.044 32.500 -0.016 0.000 0.746 350 K HN 0.793 nan 8.250 nan 0.000 0.461 351 D N -0.972 119.409 120.400 -0.032 0.000 2.372 351 D HA 0.200 4.841 4.640 0.003 0.000 0.243 351 D C 1.481 177.792 176.300 0.019 0.000 1.297 351 D CA 0.509 54.520 54.000 0.018 0.000 0.958 351 D CB 0.411 41.211 40.800 0.001 0.000 1.114 351 D HN 0.175 nan 8.370 nan 0.000 0.496 352 G N -1.489 107.377 108.800 0.110 0.000 2.623 352 G HA2 0.199 4.161 3.960 0.003 0.000 0.214 352 G HA3 0.199 4.161 3.960 0.003 0.000 0.214 352 G C 0.707 175.581 174.900 -0.044 0.000 1.138 352 G CA 0.809 45.989 45.100 0.133 0.000 0.794 352 G HN 0.614 nan 8.290 nan 0.000 0.535 353 S N -0.922 114.746 115.700 -0.054 0.000 2.690 353 S HA 0.618 5.089 4.470 0.003 0.000 0.291 353 S C -0.578 173.956 174.600 -0.111 0.000 1.138 353 S CA -0.973 57.200 58.200 -0.045 0.000 1.013 353 S CB 0.804 nan 63.200 nan 0.000 1.053 353 S HN 0.226 nan 8.310 nan 0.000 0.539 354 W N 1.263 122.581 121.300 0.031 0.000 2.126 354 W HA 0.231 4.893 4.660 0.003 0.000 0.346 354 W C 1.458 177.974 176.519 -0.005 0.000 1.279 354 W CA 0.108 57.463 57.345 0.017 0.000 1.259 354 W CB 0.724 30.220 29.460 0.060 0.000 1.133 354 W HN 0.880 nan 8.180 nan 0.000 0.592 355 D N 0.651 121.194 120.400 0.238 0.000 2.277 355 D HA -0.052 4.589 4.640 0.003 0.000 0.208 355 D C 0.230 176.579 176.300 0.082 0.000 0.962 355 D CA 0.839 54.898 54.000 0.098 0.000 0.865 355 D CB 0.184 41.002 40.800 0.029 0.000 0.939 355 D HN 0.315 nan 8.370 nan 0.000 0.510 356 R N 0.511 121.078 120.500 0.110 0.000 2.686 356 R HA 0.469 4.810 4.340 0.003 0.000 0.283 356 R C -2.481 173.939 176.300 0.201 0.000 0.978 356 R CA -1.639 54.526 56.100 0.108 0.000 0.897 356 R CB 2.507 32.800 30.300 -0.012 0.000 1.192 356 R HN 0.059 nan 8.270 nan 0.000 0.457 357 P HA 0.168 nan 4.420 nan 0.000 0.276 357 P C -0.525 176.791 177.300 0.026 0.000 1.252 357 P CA -0.483 62.678 63.100 0.101 0.000 0.802 357 P CB 0.686 32.419 31.700 0.055 0.000 1.035 358 M N 2.148 121.696 119.600 -0.085 0.000 2.238 358 M HA 0.179 4.661 4.480 0.003 0.000 0.350 358 M C -1.777 174.312 176.300 -0.351 0.000 1.321 358 M CA -1.287 53.847 55.300 -0.276 0.000 1.097 358 M CB -0.556 31.930 32.600 -0.191 0.000 1.713 358 M HN 0.301 nan 8.290 nan 0.000 0.455 359 P HA 0.483 nan 4.420 nan 0.000 0.281 359 P C -1.220 175.898 177.300 -0.303 0.000 1.281 359 P CA -0.639 62.196 63.100 -0.442 0.000 0.811 359 P CB 0.742 32.064 31.700 -0.631 0.000 1.154 360 A N -0.061 122.641 122.820 -0.198 0.000 2.293 360 A HA 0.466 4.788 4.320 0.003 0.000 0.302 360 A C -0.363 177.151 177.584 -0.117 0.000 1.119 360 A CA -0.407 51.551 52.037 -0.132 0.000 0.823 360 A CB 0.011 18.965 19.000 -0.078 0.000 1.097 360 A HN 0.587 nan 8.150 nan 0.000 0.491 361 c N 2.178 120.734 118.600 -0.074 0.000 2.250 361 c HA 0.633 5.204 4.570 0.003 0.000 0.319 361 c C 0.770 174.936 174.090 0.128 0.000 1.124 361 c CA -0.414 55.908 56.329 -0.011 0.000 1.527 361 c CB -1.034 41.434 42.510 -0.070 0.000 2.001 361 c HN 0.871 nan 8.230 nan 0.000 0.435 362 S N 3.728 119.503 115.700 0.125 0.000 2.501 362 S HA 0.665 5.137 4.470 0.003 0.000 0.301 362 S C -0.366 174.235 174.600 0.002 0.000 1.096 362 S CA -0.564 57.708 58.200 0.119 0.000 1.063 362 S CB 0.934 64.142 63.200 0.014 0.000 1.042 362 S HN 0.678 nan 8.310 nan 0.000 0.494 363 I N 4.091 124.547 120.570 -0.190 0.000 2.752 363 I HA 0.163 4.335 4.170 0.003 0.000 0.287 363 I C -0.144 175.764 176.117 -0.349 0.000 1.188 363 I CA -0.285 60.619 61.300 -0.659 0.000 1.427 363 I CB 0.705 38.349 38.000 -0.594 0.000 1.365 363 I HN 0.558 nan 8.210 nan 0.000 0.585 364 V N 6.807 126.500 119.914 -0.368 0.000 2.655 364 V HA 0.035 4.157 4.120 0.003 0.000 0.300 364 V C -0.015 175.968 176.094 -0.184 0.000 1.044 364 V CA 0.234 62.398 62.300 -0.226 0.000 1.095 364 V CB 1.074 32.773 31.823 -0.207 0.000 0.952 364 V HN 0.648 nan 8.190 nan 0.000 0.485 365 D N 2.734 123.030 120.400 -0.174 0.000 2.481 365 D HA 0.319 4.961 4.640 0.003 0.000 0.246 365 D C 0.282 176.444 176.300 -0.230 0.000 1.109 365 D CA -0.449 53.451 54.000 -0.167 0.000 0.845 365 D CB 1.672 42.410 40.800 -0.104 0.000 1.160 365 D HN 0.518 nan 8.370 nan 0.000 0.534 366 c N 2.894 121.277 118.600 -0.361 0.000 2.562 366 c HA 0.526 5.098 4.570 0.003 0.000 0.266 366 c C 1.324 175.299 174.090 -0.191 0.000 1.382 366 c CA 0.566 56.573 56.329 -0.537 0.000 1.742 366 c CB -1.472 40.226 42.510 -1.355 0.000 1.812 366 c HN 0.863 nan 8.230 nan 0.000 0.559 367 G N 1.137 109.933 108.800 -0.006 0.000 2.795 367 G HA2 -0.116 3.846 3.960 0.003 0.000 0.664 367 G HA3 -0.116 3.846 3.960 0.003 0.000 0.664 367 G C -3.061 172.052 174.900 0.355 0.000 1.381 367 G CA -1.145 44.037 45.100 0.137 0.000 0.853 367 G HN 0.142 nan 8.290 nan 0.000 0.545 368 P HA 0.260 nan 4.420 nan 0.000 0.265 368 P C -1.947 175.476 177.300 0.204 0.000 1.193 368 P CA -0.581 62.666 63.100 0.245 0.000 0.765 368 P CB 0.225 32.015 31.700 0.150 0.000 0.823 369 P HA 0.115 nan 4.420 nan 0.000 0.276 369 P C -0.395 176.860 177.300 -0.075 0.000 1.230 369 P CA 0.061 63.020 63.100 -0.236 0.000 0.776 369 P CB 0.601 31.862 31.700 -0.731 0.000 0.888 370 D N 1.645 122.037 120.400 -0.013 0.000 2.400 370 D HA 0.039 4.681 4.640 0.003 0.000 0.238 370 D C 0.104 176.417 176.300 0.022 0.000 1.157 370 D CA 0.498 54.503 54.000 0.008 0.000 0.889 370 D CB 0.331 41.127 40.800 -0.007 0.000 1.199 370 D HN 0.305 nan 8.370 nan 0.000 0.436 371 D N 0.752 121.158 120.400 0.009 0.000 2.424 371 D HA 0.100 4.741 4.640 0.003 0.000 0.244 371 D C 0.026 176.317 176.300 -0.014 0.000 1.134 371 D CA -0.254 53.755 54.000 0.015 0.000 0.881 371 D CB 0.680 41.480 40.800 -0.001 0.000 1.191 371 D HN 0.089 nan 8.370 nan 0.000 0.445 372 L N 4.688 125.916 121.223 0.009 0.000 2.255 372 L HA 0.373 4.715 4.340 0.003 0.000 0.289 372 L C -2.518 174.305 176.870 -0.080 0.000 1.046 372 L CA -1.810 52.975 54.840 -0.092 0.000 0.816 372 L CB 1.029 43.032 42.059 -0.093 0.000 1.197 372 L HN 0.059 nan 8.230 nan 0.000 0.427 373 P HA 0.119 nan 4.420 nan 0.000 0.261 373 P C 0.179 177.366 177.300 -0.188 0.000 1.183 373 P CA 0.380 63.418 63.100 -0.103 0.000 0.761 373 P CB 0.558 32.214 31.700 -0.073 0.000 0.785 374 S N 0.450 116.006 115.700 -0.238 0.000 3.490 374 S HA -0.112 4.359 4.470 0.003 0.000 0.301 374 S C 0.646 175.044 174.600 -0.337 0.000 1.233 374 S CA 1.248 59.167 58.200 -0.469 0.000 0.914 374 S CB -1.729 60.799 63.200 -1.121 0.000 1.047 374 S HN 0.957 nan 8.310 nan 0.000 0.602 375 G N 0.135 108.843 108.800 -0.154 0.000 2.870 375 G HA2 0.807 4.768 3.960 0.003 0.000 0.299 375 G HA3 0.807 4.768 3.960 0.003 0.000 0.299 375 G C -1.113 173.783 174.900 -0.006 0.000 1.324 375 G CA -0.374 44.691 45.100 -0.057 0.000 0.808 375 G HN 0.588 nan 8.290 nan 0.000 0.535 376 R N -2.141 118.381 120.500 0.036 0.000 2.752 376 R HA 0.797 5.139 4.340 0.003 0.000 0.271 376 R C -2.201 174.085 176.300 -0.023 0.000 1.026 376 R CA -0.781 55.324 56.100 0.010 0.000 0.901 376 R CB 1.704 31.997 30.300 -0.011 0.000 1.243 376 R HN 0.739 nan 8.270 nan 0.000 0.463 377 V N 0.083 119.899 119.914 -0.163 0.000 2.769 377 V HA 0.512 4.634 4.120 0.003 0.000 0.312 377 V C -1.137 174.742 176.094 -0.359 0.000 1.061 377 V CA -0.591 61.441 62.300 -0.447 0.000 0.931 377 V CB 2.003 33.376 31.823 -0.751 0.000 1.010 377 V HN 0.891 nan 8.190 nan 0.000 0.433 378 E N 3.439 123.389 120.200 -0.416 0.000 2.248 378 E HA 0.447 4.799 4.350 0.003 0.000 0.267 378 E C -1.959 174.442 176.600 -0.331 0.000 0.877 378 E CA -0.641 55.611 56.400 -0.246 0.000 0.759 378 E CB 1.755 31.378 29.700 -0.129 0.000 1.182 378 E HN 0.664 nan 8.360 nan 0.000 0.418 379 Y N 4.563 124.781 120.300 -0.136 0.000 2.365 379 Y HA 0.135 4.687 4.550 0.003 0.000 0.340 379 Y C 1.018 176.884 175.900 -0.056 0.000 1.016 379 Y CA -0.485 57.555 58.100 -0.101 0.000 1.196 379 Y CB 0.682 39.105 38.460 -0.062 0.000 1.167 379 Y HN 0.581 nan 8.280 nan 0.000 0.509 380 I N 0.980 121.597 120.570 0.079 0.000 2.512 380 I HA -0.126 4.045 4.170 0.003 0.000 0.247 380 I C 1.897 178.061 176.117 0.078 0.000 1.094 380 I CA 0.888 62.222 61.300 0.057 0.000 1.427 380 I CB -1.119 36.898 38.000 0.030 0.000 1.149 380 I HN 0.599 nan 8.210 nan 0.000 0.438 381 T N 0.747 115.364 114.554 0.105 0.000 2.746 381 T HA 0.113 4.464 4.350 0.003 0.000 0.267 381 T C 0.979 175.724 174.700 0.075 0.000 1.039 381 T CA 1.425 63.578 62.100 0.089 0.000 1.142 381 T CB -0.262 68.671 68.868 0.107 0.000 0.866 381 T HN 0.543 nan 8.240 nan 0.000 0.444 382 G N 0.689 109.545 108.800 0.094 0.000 2.404 382 G HA2 0.435 4.397 3.960 0.003 0.000 0.298 382 G HA3 0.435 4.397 3.960 0.003 0.000 0.298 382 G C -3.440 171.429 174.900 -0.051 0.000 1.577 382 G CA -1.288 43.831 45.100 0.030 0.000 0.847 382 G HN -0.195 nan 8.290 nan 0.000 0.598 383 P HA 0.287 nan 4.420 nan 0.000 0.258 383 P C 1.159 178.130 177.300 -0.548 0.000 1.187 383 P CA 2.052 64.937 63.100 -0.357 0.000 0.767 383 P CB 0.769 32.354 31.700 -0.193 0.000 0.770 384 G N 1.903 109.949 108.800 -1.256 0.000 2.184 384 G HA2 -0.242 3.720 3.960 0.003 0.000 0.264 384 G HA3 -0.242 3.720 3.960 0.003 0.000 0.264 384 G C 0.165 174.899 174.900 -0.277 0.000 0.975 384 G CA -0.101 44.516 45.100 -0.805 0.000 0.642 384 G HN 0.517 nan 8.290 nan 0.000 0.536 385 V N 1.748 121.574 119.914 -0.146 0.000 2.455 385 V HA 0.536 4.658 4.120 0.003 0.000 0.273 385 V C 1.285 177.564 176.094 0.308 0.000 1.045 385 V CA 1.095 63.446 62.300 0.084 0.000 0.976 385 V CB 1.179 33.050 31.823 0.079 0.000 0.993 385 V HN 0.777 nan 8.190 nan 0.000 0.475 386 T N -0.768 113.939 114.554 0.255 0.000 3.209 386 T HA 0.154 4.506 4.350 0.003 0.000 0.295 386 T C 0.487 175.190 174.700 0.005 0.000 0.977 386 T CA 0.179 62.489 62.100 0.351 0.000 0.922 386 T CB 0.021 69.131 68.868 0.403 0.000 1.152 386 T HN 0.684 nan 8.240 nan 0.000 0.527 387 T N -0.493 114.057 114.554 -0.005 0.000 2.849 387 T HA 0.501 4.853 4.350 0.003 0.000 0.276 387 T C -0.117 174.532 174.700 -0.085 0.000 0.971 387 T CA -0.842 61.210 62.100 -0.079 0.000 0.949 387 T CB 0.371 69.209 68.868 -0.050 0.000 1.093 387 T HN 0.173 nan 8.240 nan 0.000 0.545 388 Y N 2.222 122.392 120.300 -0.217 0.000 2.954 388 Y HA -0.002 4.550 4.550 0.003 0.000 0.351 388 Y C 1.151 176.995 175.900 -0.093 0.000 1.282 388 Y CA 0.751 58.740 58.100 -0.184 0.000 1.614 388 Y CB -0.237 38.092 38.460 -0.218 0.000 1.183 388 Y HN 0.770 nan 8.280 nan 0.000 0.566 389 K N 1.077 121.179 120.400 -0.496 0.000 3.500 389 K HA -0.203 4.119 4.320 0.003 0.000 0.313 389 K C 0.029 176.564 176.600 -0.109 0.000 1.338 389 K CA 0.949 56.998 56.287 -0.396 0.000 0.963 389 K CB -1.969 30.223 32.500 -0.514 0.000 1.267 389 K HN 0.758 nan 8.250 nan 0.000 0.448 390 A N 0.855 123.665 122.820 -0.016 0.000 2.407 390 A HA 0.462 4.784 4.320 0.003 0.000 0.248 390 A C 0.433 178.187 177.584 0.283 0.000 1.082 390 A CA -0.070 52.054 52.037 0.145 0.000 0.785 390 A CB 0.693 19.833 19.000 0.234 0.000 1.020 390 A HN 0.056 nan 8.150 nan 0.000 0.489 391 V N 3.041 123.098 119.914 0.239 0.000 2.495 391 V HA 0.558 4.680 4.120 0.003 0.000 0.298 391 V C 0.007 176.161 176.094 0.101 0.000 1.031 391 V CA -0.278 62.142 62.300 0.201 0.000 0.871 391 V CB 1.034 32.919 31.823 0.103 0.000 0.988 391 V HN 0.831 nan 8.190 nan 0.000 0.432 392 I N 1.829 122.380 120.570 -0.030 0.000 2.957 392 I HA 0.909 5.081 4.170 0.003 0.000 0.310 392 I C -0.847 175.135 176.117 -0.226 0.000 1.063 392 I CA -1.052 60.055 61.300 -0.323 0.000 1.033 392 I CB 2.271 39.770 38.000 -0.835 0.000 1.230 392 I HN 0.590 nan 8.210 nan 0.000 0.447 393 Q N 2.684 122.291 119.800 -0.322 0.000 2.275 393 Q HA 0.460 4.801 4.340 0.003 0.000 0.266 393 Q C -2.200 173.648 176.000 -0.254 0.000 1.002 393 Q CA -0.354 55.352 55.803 -0.161 0.000 0.761 393 Q CB 1.322 30.015 28.738 -0.075 0.000 1.255 393 Q HN 0.645 nan 8.270 nan 0.000 0.446 394 Y N 1.287 121.562 120.300 -0.043 0.000 2.304 394 Y HA 0.626 5.178 4.550 0.003 0.000 0.327 394 Y C 0.318 176.205 175.900 -0.022 0.000 1.209 394 Y CA 0.173 58.237 58.100 -0.061 0.000 1.299 394 Y CB 1.899 40.330 38.460 -0.048 0.000 1.249 394 Y HN 0.552 nan 8.280 nan 0.000 0.519 395 S N 1.011 116.797 115.700 0.143 0.000 2.549 395 S HA 0.542 5.014 4.470 0.003 0.000 0.280 395 S C -1.252 173.395 174.600 0.078 0.000 1.109 395 S CA -0.724 57.528 58.200 0.086 0.000 0.905 395 S CB 1.064 64.289 63.200 0.041 0.000 1.081 395 S HN 0.681 nan 8.310 nan 0.000 0.477 396 c N 1.760 120.403 118.600 0.072 0.000 2.358 396 c HA 0.474 5.046 4.570 0.003 0.000 0.354 396 c C 0.632 174.770 174.090 0.081 0.000 1.183 396 c CA -0.825 55.541 56.329 0.061 0.000 2.150 396 c CB 0.372 42.948 42.510 0.110 0.000 2.361 396 c HN 0.877 nan 8.230 nan 0.000 0.535 397 E N 1.007 121.255 120.200 0.079 0.000 2.452 397 E HA -0.041 4.311 4.350 0.003 0.000 0.261 397 E C 1.168 177.887 176.600 0.198 0.000 0.987 397 E CA 0.340 56.829 56.400 0.149 0.000 0.926 397 E CB 0.535 30.356 29.700 0.202 0.000 0.934 397 E HN 0.801 nan 8.360 nan 0.000 0.452 398 E N 2.071 122.341 120.200 0.118 0.000 2.085 398 E HA -0.280 4.072 4.350 0.003 0.000 0.194 398 E C 1.614 178.214 176.600 -0.001 0.000 0.994 398 E CA 1.861 58.292 56.400 0.053 0.000 0.801 398 E CB -0.007 29.704 29.700 0.019 0.000 0.743 398 E HN 0.488 nan 8.360 nan 0.000 0.453 399 T N -2.138 112.366 114.554 -0.084 0.000 2.978 399 T HA 0.148 4.500 4.350 0.003 0.000 0.248 399 T C 0.919 175.372 174.700 -0.410 0.000 1.018 399 T CA -0.170 61.739 62.100 -0.318 0.000 1.026 399 T CB -0.101 68.442 68.868 -0.543 0.000 1.032 399 T HN 0.252 nan 8.240 nan 0.000 0.485 400 F N 0.065 120.030 119.950 0.026 0.000 2.731 400 F HA 0.454 4.984 4.527 0.004 0.000 0.298 400 F C -0.140 175.444 175.800 -0.360 0.000 1.106 400 F CA -0.697 57.211 58.000 -0.152 0.000 1.329 400 F CB 0.530 39.413 39.000 -0.195 0.000 1.100 400 F HN 0.114 nan 8.300 nan 0.000 0.592 401 Y N -0.982 119.421 120.300 0.173 0.000 2.499 401 Y HA 0.498 5.049 4.550 0.002 0.000 0.347 401 Y C 0.230 176.180 175.900 0.083 0.000 0.987 401 Y CA -1.318 56.861 58.100 0.132 0.000 1.044 401 Y CB 1.977 40.513 38.460 0.126 0.000 1.245 401 Y HN -0.359 nan 8.280 nan 0.000 0.461 402 T N 2.103 116.796 114.554 0.232 0.000 2.907 402 T HA 0.553 4.904 4.350 0.003 0.000 0.292 402 T C -1.064 173.726 174.700 0.150 0.000 1.043 402 T CA -0.848 61.343 62.100 0.150 0.000 1.003 402 T CB 0.972 69.899 68.868 0.098 0.000 1.084 402 T HN 0.658 nan 8.240 nan 0.000 0.483 403 M N 4.552 124.219 119.600 0.111 0.000 2.120 403 M HA 0.504 4.986 4.480 0.003 0.000 0.354 403 M C -0.699 175.651 176.300 0.084 0.000 1.287 403 M CA -0.101 55.257 55.300 0.096 0.000 1.103 403 M CB 0.272 32.923 32.600 0.085 0.000 1.623 403 M HN 0.376 nan 8.290 nan 0.000 0.471 404 K N 3.399 123.850 120.400 0.084 0.000 2.280 404 K HA 0.699 5.020 4.320 0.003 0.000 0.234 404 K C 0.556 177.190 176.600 0.057 0.000 1.028 404 K CA -0.618 55.712 56.287 0.072 0.000 0.882 404 K CB 1.294 33.846 32.500 0.087 0.000 1.194 404 K HN 0.680 nan 8.250 nan 0.000 0.458 405 V N -1.979 117.962 119.914 0.044 0.000 0.499 405 V HA -0.409 3.713 4.120 0.003 0.000 0.071 405 V C -0.065 176.043 176.094 0.024 0.000 2.785 405 V CA 2.102 64.422 62.300 0.034 0.000 3.791 405 V CB -2.514 29.334 31.823 0.042 0.000 1.149 405 V HN 1.074 nan 8.190 nan 0.000 1.156 406 N N -1.707 117.009 118.700 0.027 0.000 3.467 406 N HA 0.268 5.010 4.740 0.003 0.000 0.280 406 N C -0.371 175.153 175.510 0.023 0.000 1.352 406 N CA -0.077 52.974 53.050 0.002 0.000 0.801 406 N CB -0.232 38.223 38.487 -0.054 0.000 1.627 406 N HN 0.176 nan 8.380 nan 0.000 0.397 407 D N -1.615 118.787 120.400 0.004 0.000 2.328 407 D HA 0.238 4.880 4.640 0.003 0.000 0.221 407 D C 1.218 177.560 176.300 0.070 0.000 1.072 407 D CA 0.706 54.723 54.000 0.029 0.000 0.850 407 D CB -0.600 40.205 40.800 0.009 0.000 0.922 407 D HN 1.284 nan 8.370 nan 0.000 0.516 408 G N 0.579 109.451 108.800 0.121 0.000 2.176 408 G HA2 -0.315 3.646 3.960 0.003 0.000 0.253 408 G HA3 -0.315 3.646 3.960 0.003 0.000 0.253 408 G C 0.210 175.315 174.900 0.343 0.000 0.979 408 G CA 0.205 45.483 45.100 0.297 0.000 0.641 408 G HN 0.558 nan 8.290 nan 0.000 0.530 409 K N 0.312 120.777 120.400 0.109 0.000 2.227 409 K HA 0.607 4.929 4.320 0.003 0.000 0.280 409 K C -0.928 175.658 176.600 -0.024 0.000 1.041 409 K CA -0.591 55.746 56.287 0.082 0.000 0.905 409 K CB 0.317 32.824 32.500 0.012 0.000 1.068 409 K HN 0.163 nan 8.250 nan 0.000 0.470 410 Y N 1.644 122.002 120.300 0.096 0.000 2.462 410 Y HA 0.362 4.913 4.550 0.003 0.000 0.346 410 Y C -0.360 175.716 175.900 0.293 0.000 0.976 410 Y CA -0.900 57.321 58.100 0.202 0.000 1.044 410 Y CB 1.998 40.609 38.460 0.251 0.000 1.230 410 Y HN 0.143 nan 8.280 nan 0.000 0.455 411 V N 1.714 121.883 119.914 0.425 0.000 2.581 411 V HA 0.272 4.394 4.120 0.003 0.000 0.303 411 V C -0.382 175.883 176.094 0.285 0.000 1.041 411 V CA -1.213 61.279 62.300 0.320 0.000 0.907 411 V CB 1.883 33.772 31.823 0.109 0.000 0.994 411 V HN 0.966 nan 8.190 nan 0.000 0.442 412 c N 5.144 123.753 118.600 0.014 0.000 2.540 412 c HA 0.360 4.931 4.570 0.003 0.000 0.377 412 c C 0.506 174.500 174.090 -0.159 0.000 1.274 412 c CA -0.300 55.785 56.329 -0.407 0.000 1.718 412 c CB -1.426 40.672 42.510 -0.687 0.000 2.391 412 c HN 0.884 nan 8.230 nan 0.000 0.565 413 E N 3.182 123.359 120.200 -0.037 0.000 2.267 413 E HA 0.372 4.724 4.350 0.003 0.000 0.258 413 E C 0.984 177.718 176.600 0.222 0.000 1.074 413 E CA 0.001 56.468 56.400 0.111 0.000 0.915 413 E CB 1.033 30.811 29.700 0.130 0.000 1.186 413 E HN 0.732 nan 8.360 nan 0.000 0.439 414 A N 0.966 123.973 122.820 0.311 0.000 2.019 414 A HA -0.179 4.143 4.320 0.003 0.000 0.219 414 A C 1.218 178.827 177.584 0.042 0.000 1.164 414 A CA 1.870 53.982 52.037 0.125 0.000 0.644 414 A CB -0.472 18.571 19.000 0.072 0.000 0.805 414 A HN 0.548 nan 8.150 nan 0.000 0.449 415 D N -1.945 118.518 120.400 0.104 0.000 2.349 415 D HA 0.239 4.880 4.640 0.003 0.000 0.224 415 D C 1.151 177.504 176.300 0.089 0.000 1.029 415 D CA 0.868 54.949 54.000 0.134 0.000 0.879 415 D CB -0.671 40.263 40.800 0.225 0.000 0.906 415 D HN 0.776 nan 8.370 nan 0.000 0.528 416 G N -0.677 108.102 108.800 -0.034 0.000 2.141 416 G HA2 -0.234 3.728 3.960 0.003 0.000 0.242 416 G HA3 -0.234 3.728 3.960 0.003 0.000 0.242 416 G C -0.235 174.394 174.900 -0.450 0.000 0.982 416 G CA -0.069 44.877 45.100 -0.256 0.000 0.662 416 G HN 0.322 nan 8.290 nan 0.000 0.527 417 F N -0.379 119.512 119.950 -0.097 0.000 2.469 417 F HA 0.635 5.164 4.527 0.003 0.000 0.332 417 F C 0.584 176.363 175.800 -0.036 0.000 1.103 417 F CA -1.313 56.658 58.000 -0.048 0.000 0.979 417 F CB 0.913 39.943 39.000 0.050 0.000 1.137 417 F HN 0.106 nan 8.300 nan 0.000 0.463 418 W N 2.445 123.909 121.300 0.273 0.000 2.347 418 W HA 0.317 4.979 4.660 0.003 0.000 0.333 418 W C -0.086 176.682 176.519 0.416 0.000 1.383 418 W CA 0.108 57.623 57.345 0.284 0.000 1.283 418 W CB 0.342 29.914 29.460 0.187 0.000 1.253 418 W HN 0.264 nan 8.180 nan 0.000 0.563 419 T N 2.719 117.648 114.554 0.625 0.000 2.879 419 T HA 0.286 4.638 4.350 0.003 0.000 0.290 419 T C 0.064 174.833 174.700 0.115 0.000 0.993 419 T CA -0.930 61.387 62.100 0.361 0.000 0.975 419 T CB 1.234 70.225 68.868 0.206 0.000 0.981 419 T HN 0.376 nan 8.240 nan 0.000 0.439 420 S N 1.740 117.330 115.700 -0.183 0.000 2.634 420 S HA 0.236 4.708 4.470 0.003 0.000 0.261 420 S C 1.832 176.317 174.600 -0.193 0.000 1.271 420 S CA 0.103 58.001 58.200 -0.504 0.000 0.985 420 S CB 0.609 63.437 63.200 -0.621 0.000 0.968 420 S HN 0.760 nan 8.310 nan 0.000 0.568 421 S N 0.590 116.182 115.700 -0.180 0.000 2.442 421 S HA -0.066 4.406 4.470 0.003 0.000 0.236 421 S C 1.207 175.770 174.600 -0.062 0.000 1.007 421 S CA 0.750 58.897 58.200 -0.088 0.000 0.965 421 S CB -0.614 62.541 63.200 -0.074 0.000 0.773 421 S HN 0.790 nan 8.310 nan 0.000 0.504 422 K N 0.838 121.195 120.400 -0.073 0.000 2.444 422 K HA 0.308 4.630 4.320 0.003 0.000 0.193 422 K C 1.174 177.757 176.600 -0.029 0.000 1.024 422 K CA 0.368 56.630 56.287 -0.043 0.000 1.077 422 K CB -0.016 32.461 32.500 -0.039 0.000 0.833 422 K HN 0.524 nan 8.250 nan 0.000 0.517 423 G N 2.075 110.858 108.800 -0.029 0.000 2.141 423 G HA2 -0.260 3.702 3.960 0.003 0.000 0.242 423 G HA3 -0.260 3.702 3.960 0.003 0.000 0.242 423 G C -0.508 174.399 174.900 0.012 0.000 0.982 423 G CA -0.257 44.841 45.100 -0.002 0.000 0.662 423 G HN 0.379 nan 8.290 nan 0.000 0.527 424 E N -0.004 120.202 120.200 0.011 0.000 2.316 424 E HA 0.499 4.851 4.350 0.003 0.000 0.275 424 E C 0.712 177.409 176.600 0.161 0.000 1.029 424 E CA -0.069 56.366 56.400 0.058 0.000 0.871 424 E CB 0.731 30.466 29.700 0.058 0.000 1.022 424 E HN 0.315 nan 8.360 nan 0.000 0.418 425 K N 1.230 121.704 120.400 0.123 0.000 2.514 425 K HA 0.232 4.554 4.320 0.003 0.000 0.207 425 K C -0.429 176.269 176.600 0.163 0.000 1.035 425 K CA -0.081 56.308 56.287 0.169 0.000 1.113 425 K CB 0.932 33.403 32.500 -0.049 0.000 0.846 425 K HN 0.184 nan 8.250 nan 0.000 0.491 426 S N 0.437 116.232 115.700 0.158 0.000 2.648 426 S HA 0.447 4.919 4.470 0.003 0.000 0.305 426 S C -0.195 174.439 174.600 0.056 0.000 1.094 426 S CA -0.782 57.470 58.200 0.087 0.000 0.983 426 S CB 1.263 64.489 63.200 0.044 0.000 1.101 426 S HN 0.141 nan 8.310 nan 0.000 0.514 427 L N 3.122 124.291 121.223 -0.089 0.000 2.482 427 L HA 0.234 4.576 4.340 0.003 0.000 0.273 427 L C -1.739 175.053 176.870 -0.130 0.000 1.228 427 L CA -1.198 53.473 54.840 -0.281 0.000 0.827 427 L CB 0.120 41.986 42.059 -0.322 0.000 1.099 427 L HN 0.443 nan 8.230 nan 0.000 0.494 428 P HA 0.193 nan 4.420 nan 0.000 0.276 428 P C -1.218 176.037 177.300 -0.076 0.000 1.261 428 P CA -0.339 62.742 63.100 -0.031 0.000 0.800 428 P CB 1.121 32.839 31.700 0.030 0.000 1.066 429 V N -2.294 117.616 119.914 -0.008 0.000 2.555 429 V HA 0.448 4.570 4.120 0.003 0.000 0.302 429 V C -0.582 175.544 176.094 0.053 0.000 1.038 429 V CA -0.716 61.590 62.300 0.010 0.000 0.887 429 V CB 0.928 32.774 31.823 0.039 0.000 0.991 429 V HN 0.512 nan 8.190 nan 0.000 0.434 430 c N 5.165 123.797 118.600 0.054 0.000 2.227 430 c HA 0.439 5.011 4.570 0.003 0.000 0.333 430 c C 0.610 174.875 174.090 0.292 0.000 1.145 430 c CA -0.319 56.084 56.329 0.124 0.000 1.643 430 c CB -1.466 41.026 42.510 -0.031 0.000 2.185 430 c HN 0.924 nan 8.230 nan 0.000 0.497 431 E N 3.857 124.234 120.200 0.294 0.000 2.283 431 E HA 0.210 4.562 4.350 0.003 0.000 0.278 431 E C -2.259 174.526 176.600 0.308 0.000 1.027 431 E CA -1.397 55.197 56.400 0.325 0.000 0.843 431 E CB 0.937 30.801 29.700 0.274 0.000 1.062 431 E HN 0.393 nan 8.360 nan 0.000 0.401 432 P HA -0.069 nan 4.420 nan 0.000 0.268 432 P C -0.378 176.922 177.300 0.000 0.000 1.204 432 P CA -0.158 62.909 63.100 -0.054 0.000 0.768 432 P CB 0.409 32.090 31.700 -0.031 0.000 0.842 433 V N 2.442 122.342 119.914 -0.023 0.000 2.655 433 V HA 0.250 4.371 4.120 0.003 0.000 0.300 433 V C 0.277 176.387 176.094 0.027 0.000 1.044 433 V CA -0.524 61.785 62.300 0.014 0.000 1.095 433 V CB -0.464 31.368 31.823 0.014 0.000 0.952 433 V HN 0.809 nan 8.190 nan 0.000 0.485 434 c N 2.939 121.550 118.600 0.018 0.000 2.470 434 c HA 0.982 5.554 4.570 0.003 0.000 0.341 434 c C 1.403 175.539 174.090 0.077 0.000 1.190 434 c CA 0.155 56.501 56.329 0.028 0.000 1.904 434 c CB 0.427 42.904 42.510 -0.055 0.000 2.354 434 c HN 2.610 nan 8.230 nan 0.000 0.509 435 G N 1.054 109.932 108.800 0.130 0.000 2.148 435 G HA2 -0.186 3.776 3.960 0.003 0.000 0.254 435 G HA3 -0.186 3.776 3.960 0.003 0.000 0.254 435 G C -0.215 174.893 174.900 0.345 0.000 0.981 435 G CA 0.406 45.615 45.100 0.182 0.000 0.670 435 G HN 0.987 nan 8.290 nan 0.000 0.528 436 L N 0.573 121.982 121.223 0.311 0.000 2.397 436 L HA 0.661 5.002 4.340 0.003 0.000 0.271 436 L C 0.730 177.769 176.870 0.282 0.000 1.148 436 L CA 0.099 55.096 54.840 0.262 0.000 0.825 436 L CB 1.570 43.735 42.059 0.176 0.000 1.117 436 L HN 0.227 nan 8.230 nan 0.000 0.456 437 S N 0.576 116.391 115.700 0.191 0.000 2.607 437 S HA 0.660 5.132 4.470 0.003 0.000 0.273 437 S C 0.182 174.749 174.600 -0.055 0.000 1.148 437 S CA 0.062 58.236 58.200 -0.043 0.000 0.833 437 S CB 1.924 65.004 63.200 -0.200 0.000 1.130 437 S HN 0.630 nan 8.310 nan 0.000 0.470 438 A N 1.974 124.688 122.820 -0.176 0.000 2.275 438 A HA 0.364 4.686 4.320 0.003 0.000 0.212 438 A C 0.849 178.364 177.584 -0.115 0.000 1.201 438 A CA 0.002 51.969 52.037 -0.116 0.000 0.843 438 A CB -0.125 18.799 19.000 -0.127 0.000 0.873 438 A HN 0.701 nan 8.150 nan 0.000 0.492 439 R N -0.628 119.770 120.500 -0.169 0.000 2.707 439 R HA 0.295 4.637 4.340 0.003 0.000 0.270 439 R C 1.042 177.349 176.300 0.012 0.000 1.083 439 R CA 0.408 56.432 56.100 -0.126 0.000 1.182 439 R CB 0.340 30.491 30.300 -0.249 0.000 1.084 439 R HN 0.255 nan 8.270 nan 0.000 0.528 440 T N 0.047 114.618 114.554 0.030 0.000 2.668 440 T HA -0.053 4.299 4.350 0.003 0.000 0.258 440 T C 0.584 175.334 174.700 0.083 0.000 1.051 440 T CA 1.531 63.661 62.100 0.051 0.000 1.155 440 T CB 0.088 68.983 68.868 0.046 0.000 0.864 440 T HN 0.769 nan 8.240 nan 0.000 0.413 441 T N -1.229 113.397 114.554 0.121 0.000 2.659 441 T HA 0.481 4.832 4.350 0.003 0.000 0.289 441 T C 0.470 175.305 174.700 0.224 0.000 1.480 441 T CA -0.367 61.816 62.100 0.138 0.000 1.039 441 T CB 0.639 69.541 68.868 0.056 0.000 1.886 441 T HN 0.163 nan 8.240 nan 0.000 0.444 442 G N 0.478 109.372 108.800 0.156 0.000 3.709 442 G HA2 0.463 4.424 3.960 0.003 0.000 0.272 442 G HA3 0.463 4.424 3.960 0.003 0.000 0.272 442 G C 0.610 175.589 174.900 0.133 0.000 1.259 442 G CA -0.113 45.100 45.100 0.189 0.000 1.512 442 G HN 0.977 nan 8.290 nan 0.000 0.625 443 G N 0.268 109.143 108.800 0.124 0.000 3.213 443 G HA2 0.229 4.191 3.960 0.003 0.000 0.263 443 G HA3 0.229 4.191 3.960 0.003 0.000 0.263 443 G C 0.479 175.445 174.900 0.110 0.000 0.829 443 G CA -0.497 44.663 45.100 0.100 0.000 1.983 443 G HN 0.533 nan 8.290 nan 0.000 0.616 444 Q N 1.002 120.871 119.800 0.114 0.000 2.687 444 Q HA -0.063 4.278 4.340 0.003 0.000 0.341 444 Q C -0.320 175.746 176.000 0.111 0.000 1.074 444 Q CA 0.615 56.486 55.803 0.112 0.000 1.115 444 Q CB 0.162 28.963 28.738 0.105 0.000 0.996 444 Q HN 0.458 nan 8.270 nan 0.000 0.397 445 I N 6.592 127.220 120.570 0.097 0.000 2.779 445 I HA 0.089 4.261 4.170 0.003 0.000 0.294 445 I C -0.840 175.341 176.117 0.106 0.000 1.241 445 I CA -0.662 60.694 61.300 0.094 0.000 1.069 445 I CB 0.058 38.097 38.000 0.065 0.000 1.772 445 I HN 0.682 nan 8.210 nan 0.000 0.582 446 Y N 3.717 124.017 120.300 0.001 0.000 3.007 446 Y HA -0.128 4.424 4.550 0.003 0.000 0.395 446 Y C 1.173 177.051 175.900 -0.036 0.000 1.027 446 Y CA 1.886 59.980 58.100 -0.009 0.000 1.513 446 Y CB -0.036 38.422 38.460 -0.003 0.000 0.961 446 Y HN 0.749 nan 8.280 nan 0.000 0.549 447 G N 2.752 111.317 108.800 -0.391 0.000 2.698 447 G HA2 0.140 4.101 3.960 0.003 0.000 0.225 447 G HA3 0.140 4.101 3.960 0.003 0.000 0.225 447 G C 0.216 174.986 174.900 -0.217 0.000 1.345 447 G CA -0.388 44.556 45.100 -0.261 0.000 0.871 447 G HN 1.600 nan 8.290 nan 0.000 0.540 448 G N -0.603 108.088 108.800 -0.182 0.000 2.474 448 G HA2 0.490 4.451 3.960 0.003 0.000 0.233 448 G HA3 0.490 4.451 3.960 0.003 0.000 0.233 448 G C 0.053 174.779 174.900 -0.289 0.000 1.278 448 G CA 0.927 45.893 45.100 -0.224 0.000 0.861 448 G HN 0.797 nan 8.290 nan 0.000 0.567 449 Q N -0.397 119.119 119.800 -0.473 0.000 2.416 449 Q HA 0.622 4.964 4.340 0.003 0.000 0.281 449 Q C -0.228 175.501 176.000 -0.452 0.000 1.067 449 Q CA -1.012 54.463 55.803 -0.547 0.000 0.809 449 Q CB 1.905 30.072 28.738 -0.952 0.000 1.418 449 Q HN 0.661 nan 8.270 nan 0.000 0.411 450 K N 0.324 120.602 120.400 -0.204 0.000 2.234 450 K HA 0.718 5.039 4.320 0.003 0.000 0.282 450 K C -0.246 176.441 176.600 0.144 0.000 1.039 450 K CA -0.028 56.230 56.287 -0.049 0.000 0.928 450 K CB 1.008 33.495 32.500 -0.021 0.000 1.039 450 K HN 0.671 nan 8.250 nan 0.000 0.470 451 A N 2.127 125.061 122.820 0.191 0.000 2.401 451 A HA 0.515 4.837 4.320 0.003 0.000 0.259 451 A C 0.308 177.962 177.584 0.118 0.000 1.103 451 A CA -0.395 51.808 52.037 0.276 0.000 0.789 451 A CB 0.154 19.252 19.000 0.163 0.000 1.035 451 A HN 0.654 nan 8.150 nan 0.000 0.491 452 K N 2.185 122.627 120.400 0.070 0.000 2.106 452 K HA 0.530 4.852 4.320 0.003 0.000 0.246 452 K C -2.852 173.722 176.600 -0.042 0.000 0.987 452 K CA -1.541 54.749 56.287 0.005 0.000 0.904 452 K CB 0.677 33.169 32.500 -0.012 0.000 1.071 452 K HN 0.670 nan 8.250 nan 0.000 0.453 453 P HA 0.095 nan 4.420 nan 0.000 0.264 453 P C 0.746 177.980 177.300 -0.109 0.000 1.193 453 P CA 1.210 64.275 63.100 -0.059 0.000 0.763 453 P CB 0.209 31.887 31.700 -0.036 0.000 0.810 454 G N 2.981 111.688 108.800 -0.154 0.000 2.179 454 G HA2 -0.277 3.685 3.960 0.003 0.000 0.260 454 G HA3 -0.277 3.685 3.960 0.003 0.000 0.260 454 G C 0.952 175.632 174.900 -0.366 0.000 0.977 454 G CA 0.404 45.380 45.100 -0.207 0.000 0.641 454 G HN 0.421 nan 8.290 nan 0.000 0.533 455 D N -0.255 119.879 120.400 -0.443 0.000 2.097 455 D HA 0.103 4.745 4.640 0.003 0.000 0.197 455 D C 0.983 176.431 176.300 -1.419 0.000 0.984 455 D CA 1.066 54.566 54.000 -0.833 0.000 0.826 455 D CB -0.133 40.222 40.800 -0.741 0.000 0.973 455 D HN 0.434 nan 8.370 nan 0.000 0.460 456 F N -0.139 119.281 119.950 -0.884 0.000 2.523 456 F HA 0.277 4.806 4.527 0.004 0.000 0.322 456 F C -1.724 173.317 175.800 -1.266 0.000 1.361 456 F CA -1.632 55.486 58.000 -1.471 0.000 1.151 456 F CB 1.641 40.037 39.000 -1.005 0.000 1.391 456 F HN -0.126 nan 8.300 nan 0.000 0.566 457 P HA -0.114 nan 4.420 nan 0.000 0.230 457 P C 0.894 178.071 177.300 -0.205 0.000 1.158 457 P CA 0.978 63.825 63.100 -0.422 0.000 0.769 457 P CB -0.159 31.393 31.700 -0.248 0.000 0.807 458 W N -0.645 120.667 121.300 0.019 0.000 3.139 458 W HA 0.352 5.013 4.660 0.002 0.000 0.260 458 W C 0.617 177.168 176.519 0.053 0.000 1.312 458 W CA -0.577 56.790 57.345 0.037 0.000 1.606 458 W CB -1.457 28.025 29.460 0.037 0.000 1.118 458 W HN -0.155 nan 8.180 nan 0.000 0.675 459 Q N 2.256 122.021 119.800 -0.058 0.000 2.300 459 Q HA 0.299 4.641 4.340 0.003 0.000 0.280 459 Q C -0.826 175.251 176.000 0.127 0.000 1.033 459 Q CA 0.291 56.120 55.803 0.043 0.000 0.903 459 Q CB 0.901 29.570 28.738 -0.115 0.000 1.195 459 Q HN 0.129 nan 8.270 nan 0.000 0.386 460 V N 5.161 125.179 119.914 0.173 0.000 2.735 460 V HA 0.479 4.600 4.120 0.003 0.000 0.310 460 V C -1.138 175.052 176.094 0.160 0.000 1.061 460 V CA -1.022 61.364 62.300 0.144 0.000 0.913 460 V CB 1.801 33.697 31.823 0.122 0.000 1.005 460 V HN 0.762 nan 8.190 nan 0.000 0.428 461 L N 5.764 127.029 121.223 0.070 0.000 2.313 461 L HA 0.681 5.023 4.340 0.003 0.000 0.283 461 L C -0.726 176.095 176.870 -0.082 0.000 1.013 461 L CA 0.089 54.919 54.840 -0.018 0.000 0.816 461 L CB 1.277 43.200 42.059 -0.226 0.000 1.236 461 L HN 0.562 nan 8.230 nan 0.000 0.419 462 I N 6.623 127.160 120.570 -0.056 0.000 2.354 462 I HA 0.376 4.547 4.170 0.003 0.000 0.286 462 I C -0.405 175.665 176.117 -0.078 0.000 1.007 462 I CA -0.299 60.965 61.300 -0.061 0.000 1.167 462 I CB 1.052 39.042 38.000 -0.016 0.000 1.320 462 I HN 0.536 nan 8.210 nan 0.000 0.458 463 L N 4.646 125.806 121.223 -0.105 0.000 2.267 463 L HA 0.878 5.220 4.340 0.003 0.000 0.264 463 L C 0.989 177.833 176.870 -0.043 0.000 1.021 463 L CA -0.449 54.333 54.840 -0.095 0.000 0.861 463 L CB 1.633 43.599 42.059 -0.154 0.000 1.443 463 L HN 0.812 nan 8.230 nan 0.000 0.475 464 G N -0.184 108.602 108.800 -0.023 0.000 2.826 464 G HA2 -0.226 3.735 3.960 0.003 0.000 0.233 464 G HA3 -0.226 3.735 3.960 0.003 0.000 0.233 464 G C 0.714 175.623 174.900 0.014 0.000 1.296 464 G CA 0.122 45.233 45.100 0.019 0.000 1.001 464 G HN 0.962 nan 8.290 nan 0.000 0.576 465 G N -0.131 108.683 108.800 0.023 0.000 2.422 465 G HA2 0.300 4.262 3.960 0.003 0.000 0.218 465 G HA3 0.300 4.262 3.960 0.003 0.000 0.218 465 G C 0.983 175.894 174.900 0.019 0.000 1.146 465 G CA 2.636 47.748 45.100 0.020 0.000 0.769 465 G HN 1.486 nan 8.290 nan 0.000 0.547 466 T N -0.971 113.590 114.554 0.012 0.000 2.942 466 T HA 0.583 4.935 4.350 0.003 0.000 0.289 466 T C -1.128 173.571 174.700 -0.001 0.000 1.044 466 T CA -0.457 61.651 62.100 0.014 0.000 1.023 466 T CB 1.837 70.713 68.868 0.014 0.000 1.123 466 T HN -0.077 nan 8.240 nan 0.000 0.512 467 T N 2.350 116.908 114.554 0.006 0.000 2.892 467 T HA 0.773 5.125 4.350 0.003 0.000 0.311 467 T C -0.584 174.125 174.700 0.016 0.000 1.033 467 T CA -0.498 61.599 62.100 -0.005 0.000 0.991 467 T CB 0.829 69.693 68.868 -0.007 0.000 0.981 467 T HN 0.910 nan 8.240 nan 0.000 0.457 468 A N 2.367 125.194 122.820 0.012 0.000 2.515 468 A HA 1.035 5.357 4.320 0.003 0.000 0.299 468 A C -1.384 176.236 177.584 0.060 0.000 1.179 468 A CA -0.705 51.351 52.037 0.032 0.000 0.656 468 A CB 0.786 19.781 19.000 -0.008 0.000 1.306 468 A HN 1.030 nan 8.150 nan 0.000 0.459 469 A N -1.588 121.281 122.820 0.082 0.000 2.437 469 A HA 1.020 5.342 4.320 0.003 0.000 0.288 469 A C 0.148 177.794 177.584 0.102 0.000 1.201 469 A CA -0.160 51.951 52.037 0.123 0.000 0.795 469 A CB 1.369 20.466 19.000 0.160 0.000 1.359 469 A HN 2.536 nan 8.150 nan 0.000 0.435 470 G N -2.090 106.788 108.800 0.130 0.000 2.619 470 G HA2 0.752 4.714 3.960 0.003 0.000 0.305 470 G HA3 0.752 4.714 3.960 0.003 0.000 0.305 470 G C -1.219 173.791 174.900 0.184 0.000 1.330 470 G CA 0.176 45.358 45.100 0.138 0.000 0.789 470 G HN 1.920 nan 8.290 nan 0.000 0.487 471 A N -0.640 122.297 122.820 0.194 0.000 2.398 471 A HA 0.693 5.015 4.320 0.003 0.000 0.301 471 A C -1.008 176.710 177.584 0.224 0.000 1.041 471 A CA -0.579 51.608 52.037 0.249 0.000 0.711 471 A CB 1.761 20.873 19.000 0.187 0.000 1.240 471 A HN 1.519 nan 8.150 nan 0.000 0.420 472 L N 2.495 123.872 121.223 0.257 0.000 2.410 472 L HA 0.484 4.826 4.340 0.003 0.000 0.273 472 L C -0.797 176.193 176.870 0.201 0.000 1.152 472 L CA 0.484 55.461 54.840 0.227 0.000 0.855 472 L CB 0.121 42.306 42.059 0.210 0.000 1.129 472 L HN 0.578 nan 8.230 nan 0.000 0.463 473 L N 6.596 127.963 121.223 0.240 0.000 2.341 473 L HA 0.443 4.785 4.340 0.003 0.000 0.278 473 L C -0.265 176.816 176.870 0.351 0.000 1.005 473 L CA -0.825 54.128 54.840 0.188 0.000 0.818 473 L CB 1.165 43.380 42.059 0.260 0.000 1.259 473 L HN 0.707 nan 8.230 nan 0.000 0.418 474 Y N 1.119 121.520 120.300 0.168 0.000 2.885 474 Y HA -0.414 4.137 4.550 0.002 0.000 0.466 474 Y C 1.037 177.039 175.900 0.171 0.000 1.189 474 Y CA 1.562 59.767 58.100 0.176 0.000 2.539 474 Y CB -0.759 37.839 38.460 0.230 0.000 1.224 474 Y HN 0.848 nan 8.280 nan 0.000 0.631 475 D N -0.817 119.811 120.400 0.381 0.000 2.513 475 D HA 0.197 4.839 4.640 0.003 0.000 0.222 475 D C 0.135 176.543 176.300 0.179 0.000 1.210 475 D CA 0.613 54.756 54.000 0.238 0.000 0.825 475 D CB -0.451 40.487 40.800 0.230 0.000 1.037 475 D HN 0.612 nan 8.370 nan 0.000 0.506 476 N N -0.695 118.126 118.700 0.202 0.000 2.193 476 N HA 0.094 4.835 4.740 0.003 0.000 0.236 476 N C -1.192 174.193 175.510 -0.209 0.000 1.347 476 N CA -0.411 52.632 53.050 -0.011 0.000 0.812 476 N CB -0.590 37.844 38.487 -0.088 0.000 1.297 476 N HN 0.068 nan 8.380 nan 0.000 0.499 477 W N 0.095 121.468 121.300 0.122 0.000 2.950 477 W HA 0.730 5.392 4.660 0.004 0.000 0.340 477 W C -0.854 175.737 176.519 0.120 0.000 1.139 477 W CA -0.800 56.610 57.345 0.108 0.000 1.188 477 W CB 2.063 31.605 29.460 0.137 0.000 1.426 477 W HN -0.281 nan 8.180 nan 0.000 0.531 478 V N 3.627 123.766 119.914 0.374 0.000 2.577 478 V HA 0.369 4.490 4.120 0.003 0.000 0.303 478 V C -1.032 175.228 176.094 0.276 0.000 1.042 478 V CA -0.981 61.477 62.300 0.263 0.000 0.872 478 V CB 1.553 33.476 31.823 0.167 0.000 0.998 478 V HN 0.377 nan 8.190 nan 0.000 0.423 479 L N 4.911 126.273 121.223 0.233 0.000 2.292 479 L HA 0.838 5.180 4.340 0.003 0.000 0.284 479 L C 0.116 177.085 176.870 0.164 0.000 1.065 479 L CA 1.198 56.163 54.840 0.209 0.000 0.806 479 L CB 1.603 43.769 42.059 0.179 0.000 1.175 479 L HN 0.859 nan 8.230 nan 0.000 0.431 480 T N 3.032 117.673 114.554 0.145 0.000 2.647 480 T HA 0.808 5.159 4.350 0.003 0.000 0.295 480 T C -1.329 173.400 174.700 0.048 0.000 1.126 480 T CA -0.072 62.083 62.100 0.091 0.000 1.040 480 T CB 1.092 70.002 68.868 0.070 0.000 1.472 480 T HN 0.824 nan 8.240 nan 0.000 0.500 481 A N 0.471 123.284 122.820 -0.012 0.000 2.310 481 A HA 0.741 5.062 4.320 0.003 0.000 0.299 481 A C 1.443 178.943 177.584 -0.140 0.000 1.147 481 A CA 0.226 52.233 52.037 -0.052 0.000 0.818 481 A CB 0.432 19.422 19.000 -0.016 0.000 1.096 481 A HN 1.180 nan 8.150 nan 0.000 0.495 482 A N 1.192 123.883 122.820 -0.215 0.000 1.940 482 A HA -0.177 4.145 4.320 0.003 0.000 0.219 482 A C 1.825 179.226 177.584 -0.304 0.000 1.176 482 A CA 1.894 53.724 52.037 -0.344 0.000 0.631 482 A CB -1.000 17.559 19.000 -0.735 0.000 0.814 482 A HN 1.105 nan 8.150 nan 0.000 0.446 483 H N -1.245 117.679 119.070 -0.243 0.000 2.491 483 H HA 0.185 4.743 4.556 0.003 0.000 0.290 483 H C 1.857 177.302 175.328 0.195 0.000 1.050 483 H CA 1.247 57.382 56.048 0.146 0.000 1.309 483 H CB -0.396 29.586 29.762 0.367 0.000 1.392 483 H HN 0.383 nan 8.280 nan 0.000 0.554 484 A N 1.476 123.999 122.820 -0.495 0.000 1.970 484 A HA 0.057 4.379 4.320 0.003 0.000 0.216 484 A C 2.243 179.781 177.584 -0.077 0.000 1.170 484 A CA 1.527 53.376 52.037 -0.314 0.000 0.645 484 A CB -0.265 18.544 19.000 -0.319 0.000 0.816 484 A HN 0.444 nan 8.150 nan 0.000 0.447 485 V N -5.103 114.784 119.914 -0.045 0.000 3.252 485 V HA 0.250 4.372 4.120 0.003 0.000 0.320 485 V C 1.441 177.523 176.094 -0.020 0.000 1.459 485 V CA 0.177 62.467 62.300 -0.017 0.000 1.095 485 V CB -1.360 30.454 31.823 -0.014 0.000 0.997 485 V HN 0.376 nan 8.190 nan 0.000 0.469 486 Y N 2.692 122.913 120.300 -0.132 0.000 2.207 486 Y HA -0.142 4.409 4.550 0.002 0.000 0.287 486 Y C 2.394 178.155 175.900 -0.233 0.000 1.156 486 Y CA 2.552 60.533 58.100 -0.199 0.000 1.182 486 Y CB 0.205 38.463 38.460 -0.336 0.000 0.979 486 Y HN 0.392 nan 8.280 nan 0.000 0.521 487 E N -0.471 119.692 120.200 -0.063 0.000 2.274 487 E HA -0.175 4.176 4.350 0.003 0.000 0.194 487 E C 0.863 177.384 176.600 -0.132 0.000 0.996 487 E CA 0.822 57.175 56.400 -0.079 0.000 0.840 487 E CB -0.111 29.612 29.700 0.039 0.000 0.772 487 E HN 0.566 nan 8.360 nan 0.000 0.491 488 Q N 0.710 120.439 119.800 -0.119 0.000 2.286 488 Q HA 0.097 4.439 4.340 0.003 0.000 0.281 488 Q C 1.205 177.110 176.000 -0.159 0.000 0.897 488 Q CA -0.002 55.740 55.803 -0.101 0.000 1.023 488 Q CB 0.673 29.387 28.738 -0.040 0.000 1.151 488 Q HN 0.083 nan 8.270 nan 0.000 0.445 489 K N -0.218 119.993 120.400 -0.316 0.000 2.116 489 K HA -0.080 4.242 4.320 0.003 0.000 0.203 489 K C 0.231 176.669 176.600 -0.271 0.000 1.052 489 K CA 1.084 57.140 56.287 -0.385 0.000 0.952 489 K CB 0.202 32.288 32.500 -0.690 0.000 0.729 489 K HN 0.458 nan 8.250 nan 0.000 0.446 490 H N -0.344 118.641 119.070 -0.142 0.000 2.577 490 H HA 0.162 4.719 4.556 0.002 0.000 0.306 490 H C -1.070 174.212 175.328 -0.077 0.000 1.109 490 H CA -0.469 55.517 56.048 -0.104 0.000 1.063 490 H CB 0.516 30.224 29.762 -0.091 0.000 1.535 490 H HN 0.092 nan 8.280 nan 0.000 0.532 491 D N 0.163 120.570 120.400 0.012 0.000 3.171 491 D HA 0.103 4.744 4.640 0.003 0.000 0.240 491 D C 0.678 176.972 176.300 -0.011 0.000 1.432 491 D CA -0.135 53.865 54.000 0.000 0.000 0.892 491 D CB -0.209 40.594 40.800 0.005 0.000 1.499 491 D HN 0.255 nan 8.370 nan 0.000 0.597 492 A N 0.557 123.366 122.820 -0.018 0.000 2.014 492 A HA -0.064 4.258 4.320 0.003 0.000 0.218 492 A C 2.114 179.722 177.584 0.040 0.000 1.163 492 A CA 1.741 53.773 52.037 -0.008 0.000 0.652 492 A CB -0.235 18.743 19.000 -0.037 0.000 0.808 492 A HN 0.492 nan 8.150 nan 0.000 0.449 493 S N 0.356 116.067 115.700 0.019 0.000 2.399 493 S HA 0.010 4.481 4.470 0.003 0.000 0.231 493 S C 1.865 176.523 174.600 0.096 0.000 1.022 493 S CA 1.102 59.313 58.200 0.018 0.000 0.983 493 S CB -0.633 62.520 63.200 -0.078 0.000 0.803 493 S HN 0.919 nan 8.310 nan 0.000 0.480 494 A N 0.847 123.711 122.820 0.073 0.000 2.239 494 A HA 0.393 4.715 4.320 0.003 0.000 0.209 494 A C 0.815 178.483 177.584 0.140 0.000 1.171 494 A CA 0.119 52.216 52.037 0.100 0.000 0.768 494 A CB -0.605 18.423 19.000 0.047 0.000 0.790 494 A HN 0.584 nan 8.150 nan 0.000 0.478 495 L N 1.241 122.562 121.223 0.164 0.000 2.282 495 L HA 0.192 4.533 4.340 0.003 0.000 0.287 495 L C -0.427 176.520 176.870 0.129 0.000 1.075 495 L CA -0.632 54.276 54.840 0.114 0.000 0.839 495 L CB 0.745 42.844 42.059 0.066 0.000 1.219 495 L HN 0.129 nan 8.230 nan 0.000 0.434 496 D N 5.368 125.780 120.400 0.020 0.000 2.336 496 D HA 0.285 4.927 4.640 0.003 0.000 0.249 496 D C -0.380 175.741 176.300 -0.299 0.000 1.213 496 D CA -0.022 53.825 54.000 -0.256 0.000 0.870 496 D CB 0.694 41.399 40.800 -0.159 0.000 1.076 496 D HN 0.280 nan 8.370 nan 0.000 0.483 497 I N 4.384 124.712 120.570 -0.403 0.000 2.377 497 I HA 0.415 4.587 4.170 0.003 0.000 0.293 497 I C 0.449 176.411 176.117 -0.259 0.000 0.987 497 I CA -0.727 60.421 61.300 -0.253 0.000 1.185 497 I CB 1.290 39.191 38.000 -0.165 0.000 1.341 497 I HN 0.129 nan 8.210 nan 0.000 0.455 498 R N 7.610 127.996 120.500 -0.189 0.000 2.725 498 R HA 0.834 5.175 4.340 0.003 0.000 0.277 498 R C -0.868 175.410 176.300 -0.036 0.000 0.987 498 R CA -0.845 55.171 56.100 -0.140 0.000 0.901 498 R CB 2.716 32.761 30.300 -0.424 0.000 1.207 498 R HN 0.659 nan 8.270 nan 0.000 0.463 499 M N -1.838 117.793 119.600 0.052 0.000 3.331 499 M HA 0.599 5.081 4.480 0.003 0.000 0.281 499 M C 0.063 176.416 176.300 0.089 0.000 1.338 499 M CA -0.164 55.178 55.300 0.070 0.000 0.827 499 M CB 1.744 34.379 32.600 0.058 0.000 1.674 499 M HN 0.618 nan 8.290 nan 0.000 0.477 500 G N 0.113 108.949 108.800 0.059 0.000 2.159 500 G HA2 -0.188 3.774 3.960 0.003 0.000 0.256 500 G HA3 -0.188 3.774 3.960 0.003 0.000 0.256 500 G C -0.064 174.873 174.900 0.062 0.000 0.977 500 G CA 0.658 45.780 45.100 0.036 0.000 0.652 500 G HN 1.056 nan 8.290 nan 0.000 0.531 501 T N -0.604 114.014 114.554 0.106 0.000 2.893 501 T HA 0.606 4.957 4.350 0.003 0.000 0.293 501 T C 1.357 176.173 174.700 0.193 0.000 1.027 501 T CA -0.498 61.682 62.100 0.134 0.000 0.988 501 T CB 1.238 70.199 68.868 0.155 0.000 1.043 501 T HN 0.157 nan 8.240 nan 0.000 0.461 502 L N 2.375 123.700 121.223 0.169 0.000 2.341 502 L HA 0.260 4.602 4.340 0.003 0.000 0.214 502 L C 0.602 177.693 176.870 0.368 0.000 1.115 502 L CA 0.819 55.784 54.840 0.208 0.000 0.820 502 L CB 0.010 42.135 42.059 0.110 0.000 0.944 502 L HN 0.415 nan 8.230 nan 0.000 0.452 503 K N 0.017 120.571 120.400 0.258 0.000 2.339 503 K HA 0.183 4.504 4.320 0.003 0.000 0.264 503 K C 0.797 177.378 176.600 -0.031 0.000 0.986 503 K CA -0.366 56.031 56.287 0.182 0.000 0.866 503 K CB 1.369 33.931 32.500 0.104 0.000 1.103 503 K HN 0.018 nan 8.250 nan 0.000 0.441 504 R N 2.866 123.164 120.500 -0.338 0.000 2.193 504 R HA -0.089 4.253 4.340 0.003 0.000 0.229 504 R C 0.730 176.783 176.300 -0.411 0.000 1.110 504 R CA 1.299 56.956 56.100 -0.737 0.000 0.988 504 R CB -0.291 29.195 30.300 -1.356 0.000 0.871 504 R HN 0.465 nan 8.270 nan 0.000 0.458 505 L N 0.808 121.891 121.223 -0.233 0.000 2.640 505 L HA 0.197 4.539 4.340 0.003 0.000 0.230 505 L C 0.595 177.415 176.870 -0.084 0.000 1.123 505 L CA -0.414 54.334 54.840 -0.154 0.000 0.900 505 L CB 0.536 42.532 42.059 -0.105 0.000 1.146 505 L HN 0.089 nan 8.230 nan 0.000 0.484 506 S N 1.060 116.733 115.700 -0.046 0.000 2.549 506 S HA 0.132 4.604 4.470 0.003 0.000 0.283 506 S C -1.143 173.490 174.600 0.054 0.000 1.320 506 S CA -1.109 57.098 58.200 0.012 0.000 1.058 506 S CB 0.833 64.084 63.200 0.086 0.000 0.882 506 S HN 0.062 nan 8.310 nan 0.000 0.498 507 P HA 0.008 nan 4.420 nan 0.000 0.237 507 P C -0.625 176.554 177.300 -0.202 0.000 1.178 507 P CA 0.696 63.732 63.100 -0.107 0.000 0.766 507 P CB -0.201 31.326 31.700 -0.288 0.000 0.876 508 H N 0.278 119.385 119.070 0.061 0.000 2.821 508 H HA 0.304 4.863 4.556 0.005 0.000 0.262 508 H C -0.216 175.144 175.328 0.054 0.000 1.402 508 H CA -0.693 55.345 56.048 -0.017 0.000 1.293 508 H CB -0.441 29.319 29.762 -0.005 0.000 1.533 508 H HN 0.193 nan 8.280 nan 0.000 0.528 509 Y N -1.309 119.016 120.300 0.041 0.000 2.638 509 Y HA 0.601 5.152 4.550 0.003 0.000 0.339 509 Y C -0.611 175.277 175.900 -0.020 0.000 1.084 509 Y CA -1.571 56.527 58.100 -0.003 0.000 1.068 509 Y CB 0.996 39.427 38.460 -0.050 0.000 1.294 509 Y HN 0.032 nan 8.280 nan 0.000 0.480 510 T N 2.456 117.085 114.554 0.126 0.000 2.749 510 T HA 0.293 4.645 4.350 0.003 0.000 0.287 510 T C -0.734 174.034 174.700 0.113 0.000 0.970 510 T CA -0.453 61.664 62.100 0.028 0.000 0.980 510 T CB 0.975 69.855 68.868 0.019 0.000 0.924 510 T HN 0.645 nan 8.240 nan 0.000 0.456 511 Q N 2.178 121.982 119.800 0.006 0.000 2.235 511 Q HA 0.698 5.040 4.340 0.003 0.000 0.250 511 Q C -0.981 174.919 176.000 -0.168 0.000 0.909 511 Q CA -0.417 55.361 55.803 -0.041 0.000 0.910 511 Q CB 1.034 29.734 28.738 -0.063 0.000 1.223 511 Q HN 0.833 nan 8.270 nan 0.000 0.432 512 A N 3.009 125.612 122.820 -0.361 0.000 2.594 512 A HA 0.787 5.108 4.320 0.003 0.000 0.291 512 A C -2.056 175.192 177.584 -0.560 0.000 1.105 512 A CA -0.734 51.122 52.037 -0.302 0.000 0.694 512 A CB 1.012 19.934 19.000 -0.129 0.000 1.291 512 A HN 0.761 nan 8.150 nan 0.000 0.410 513 W N 0.504 121.799 121.300 -0.009 0.000 2.915 513 W HA 0.553 5.211 4.660 -0.004 0.000 0.337 513 W C 0.328 176.816 176.519 -0.052 0.000 1.102 513 W CA -0.405 56.926 57.345 -0.023 0.000 1.224 513 W CB 2.268 31.716 29.460 -0.020 0.000 1.416 513 W HN 0.822 nan 8.180 nan 0.000 0.503 514 S N 0.104 115.938 115.700 0.222 0.000 2.545 514 S HA 0.175 4.647 4.470 0.003 0.000 0.275 514 S C 0.452 175.075 174.600 0.038 0.000 1.299 514 S CA -0.494 57.746 58.200 0.068 0.000 1.048 514 S CB 2.096 65.323 63.200 0.045 0.000 0.938 514 S HN 0.712 nan 8.310 nan 0.000 0.496 515 E N 2.176 122.345 120.200 -0.052 0.000 2.057 515 E HA 0.328 4.680 4.350 0.003 0.000 0.190 515 E C 0.448 176.995 176.600 -0.089 0.000 0.969 515 E CA 0.677 57.036 56.400 -0.068 0.000 0.812 515 E CB 0.285 29.916 29.700 -0.116 0.000 0.777 515 E HN 0.910 nan 8.360 nan 0.000 0.455 516 A N 0.040 122.773 122.820 -0.145 0.000 2.572 516 A HA 0.596 4.917 4.320 0.003 0.000 0.295 516 A C -1.484 175.958 177.584 -0.236 0.000 1.072 516 A CA -0.671 51.230 52.037 -0.227 0.000 0.691 516 A CB 2.106 20.930 19.000 -0.293 0.000 1.291 516 A HN 0.023 nan 8.150 nan 0.000 0.404 517 V N 0.893 120.598 119.914 -0.347 0.000 2.540 517 V HA 0.588 4.709 4.120 0.003 0.000 0.302 517 V C -1.423 174.469 176.094 -0.337 0.000 1.035 517 V CA -0.223 61.972 62.300 -0.175 0.000 0.873 517 V CB 1.312 33.080 31.823 -0.091 0.000 0.992 517 V HN 0.686 nan 8.190 nan 0.000 0.428 518 F N 4.850 124.906 119.950 0.177 0.000 2.430 518 F HA 0.551 5.080 4.527 0.004 0.000 0.362 518 F C 0.022 176.048 175.800 0.376 0.000 1.103 518 F CA -0.645 57.504 58.000 0.247 0.000 1.045 518 F CB 1.194 40.319 39.000 0.208 0.000 1.276 518 F HN 0.183 nan 8.300 nan 0.000 0.444 519 I N 2.805 123.623 120.570 0.413 0.000 2.428 519 I HA 0.093 4.264 4.170 0.003 0.000 0.289 519 I C 0.787 177.181 176.117 0.463 0.000 1.019 519 I CA -0.444 61.074 61.300 0.363 0.000 1.351 519 I CB 0.557 38.704 38.000 0.245 0.000 1.412 519 I HN 0.557 nan 8.210 nan 0.000 0.513 520 H N 6.890 126.038 119.070 0.131 0.000 3.004 520 H HA -0.021 4.536 4.556 0.002 0.000 0.316 520 H C 1.023 176.436 175.328 0.142 0.000 1.014 520 H CA 0.330 56.308 56.048 -0.116 0.000 1.454 520 H CB 1.068 30.456 29.762 -0.623 0.000 1.472 520 H HN 0.596 nan 8.280 nan 0.000 0.571 521 E N 3.205 123.381 120.200 -0.039 0.000 2.401 521 E HA -0.086 4.265 4.350 0.003 0.000 0.199 521 E C 1.513 178.198 176.600 0.142 0.000 1.023 521 E CA 0.901 57.356 56.400 0.092 0.000 0.859 521 E CB -0.109 29.633 29.700 0.070 0.000 0.780 521 E HN 0.744 nan 8.360 nan 0.000 0.523 522 G N 0.325 109.287 108.800 0.269 0.000 2.939 522 G HA2 -0.099 3.863 3.960 0.003 0.000 0.210 522 G HA3 -0.099 3.863 3.960 0.003 0.000 0.210 522 G C 0.026 175.093 174.900 0.279 0.000 1.160 522 G CA -0.393 44.907 45.100 0.334 0.000 0.770 522 G HN 0.271 nan 8.290 nan 0.000 0.543 523 Y N 2.266 122.674 120.300 0.181 0.000 2.335 523 Y HA 0.487 5.038 4.550 0.002 0.000 0.331 523 Y C -0.407 175.520 175.900 0.045 0.000 1.094 523 Y CA -0.408 57.740 58.100 0.081 0.000 1.253 523 Y CB 1.129 39.644 38.460 0.091 0.000 1.203 523 Y HN -0.119 nan 8.280 nan 0.000 0.508 524 T N 6.833 120.954 114.554 -0.720 0.000 2.791 524 T HA 0.107 4.459 4.350 0.003 0.000 0.288 524 T C 0.412 174.488 174.700 -1.040 0.000 0.999 524 T CA -0.373 61.343 62.100 -0.639 0.000 0.952 524 T CB 0.716 69.379 68.868 -0.342 0.000 0.938 524 T HN 0.781 nan 8.240 nan 0.000 0.444 525 H N 3.537 121.971 119.070 -1.060 0.000 2.321 525 H HA -0.049 4.508 4.556 0.002 0.000 0.300 525 H C 1.839 176.797 175.328 -0.618 0.000 1.087 525 H CA 2.391 57.857 56.048 -0.969 0.000 1.319 525 H CB 0.045 29.171 29.762 -1.060 0.000 1.379 525 H HN 0.795 nan 8.280 nan 0.000 0.501 526 D N -1.170 118.952 120.400 -0.463 0.000 2.561 526 D HA 0.601 5.242 4.640 0.003 0.000 0.232 526 D C 0.290 176.369 176.300 -0.368 0.000 1.198 526 D CA 0.381 54.143 54.000 -0.397 0.000 0.826 526 D CB -0.650 40.011 40.800 -0.233 0.000 0.992 526 D HN 0.594 nan 8.370 nan 0.000 0.490 527 A N 0.089 122.632 122.820 -0.462 0.000 3.330 527 A HA 0.678 5.000 4.320 0.003 0.000 0.256 527 A C 0.834 178.156 177.584 -0.437 0.000 1.185 527 A CA 0.344 52.156 52.037 -0.375 0.000 0.940 527 A CB -0.200 18.636 19.000 -0.274 0.000 1.397 527 A HN 1.785 nan 8.150 nan 0.000 0.678 528 G N -0.456 108.012 108.800 -0.552 0.000 2.828 528 G HA2 -0.063 3.899 3.960 0.003 0.000 0.463 528 G HA3 -0.063 3.899 3.960 0.003 0.000 0.463 528 G C -0.186 174.337 174.900 -0.628 0.000 1.394 528 G CA 0.060 44.824 45.100 -0.561 0.000 0.862 528 G HN 0.995 nan 8.290 nan 0.000 0.540 529 F N 0.335 120.116 119.950 -0.282 0.000 2.668 529 F HA 0.291 4.819 4.527 0.001 0.000 0.301 529 F C 1.158 177.016 175.800 0.098 0.000 1.106 529 F CA -0.104 57.864 58.000 -0.054 0.000 1.289 529 F CB 0.662 39.533 39.000 -0.215 0.000 1.006 529 F HN 0.445 nan 8.300 nan 0.000 0.535 530 D N 1.285 121.782 120.400 0.160 0.000 2.488 530 D HA -0.041 4.601 4.640 0.003 0.000 0.238 530 D C 0.572 176.990 176.300 0.197 0.000 1.138 530 D CA 0.957 55.059 54.000 0.169 0.000 0.873 530 D CB 0.268 41.122 40.800 0.090 0.000 1.183 530 D HN 0.147 nan 8.370 nan 0.000 0.458 531 N N 2.106 120.888 118.700 0.136 0.000 2.754 531 N HA -0.233 4.509 4.740 0.003 0.000 0.248 531 N C -0.856 174.576 175.510 -0.130 0.000 1.093 531 N CA 0.505 53.488 53.050 -0.112 0.000 0.699 531 N CB -1.119 37.308 38.487 -0.101 0.000 1.016 531 N HN 0.508 nan 8.380 nan 0.000 0.552 532 D N 1.267 121.666 120.400 -0.001 0.000 2.498 532 D HA 0.435 5.077 4.640 0.003 0.000 0.229 532 D C 0.022 176.202 176.300 -0.201 0.000 1.188 532 D CA 0.116 54.092 54.000 -0.039 0.000 1.028 532 D CB -0.246 40.715 40.800 0.267 0.000 1.087 532 D HN 0.492 nan 8.370 nan 0.000 0.510 533 I N 1.160 121.523 120.570 -0.345 0.000 2.775 533 I HA 0.635 4.807 4.170 0.003 0.000 0.295 533 I C -1.912 174.107 176.117 -0.164 0.000 1.287 533 I CA -0.522 60.590 61.300 -0.313 0.000 1.029 533 I CB 1.681 39.304 38.000 -0.627 0.000 1.282 533 I HN 0.281 nan 8.210 nan 0.000 0.426 534 A N 7.219 130.080 122.820 0.069 0.000 2.572 534 A HA 0.842 5.164 4.320 0.003 0.000 0.295 534 A C -2.111 175.706 177.584 0.389 0.000 1.072 534 A CA -0.540 51.666 52.037 0.281 0.000 0.691 534 A CB 1.800 20.890 19.000 0.151 0.000 1.291 534 A HN 0.635 nan 8.150 nan 0.000 0.404 535 L N 1.389 122.921 121.223 0.515 0.000 2.346 535 L HA 0.647 4.989 4.340 0.003 0.000 0.274 535 L C -0.978 176.199 176.870 0.512 0.000 1.007 535 L CA -0.533 54.598 54.840 0.486 0.000 0.818 535 L CB 1.983 44.278 42.059 0.393 0.000 1.284 535 L HN 0.626 nan 8.230 nan 0.000 0.424 536 I N 2.510 123.341 120.570 0.434 0.000 2.436 536 I HA 0.294 4.466 4.170 0.003 0.000 0.289 536 I C -0.452 175.692 176.117 0.044 0.000 1.010 536 I CA -0.753 60.685 61.300 0.231 0.000 1.098 536 I CB 2.043 40.120 38.000 0.128 0.000 1.266 536 I HN 0.400 nan 8.210 nan 0.000 0.434 537 K N 7.253 127.493 120.400 -0.266 0.000 2.227 537 K HA 0.510 4.832 4.320 0.003 0.000 0.280 537 K C -1.019 175.305 176.600 -0.460 0.000 1.041 537 K CA -0.194 55.566 56.287 -0.877 0.000 0.905 537 K CB 0.673 32.538 32.500 -1.058 0.000 1.068 537 K HN 0.514 nan 8.250 nan 0.000 0.470 538 L N 4.290 125.251 121.223 -0.437 0.000 2.395 538 L HA 0.210 4.552 4.340 0.003 0.000 0.269 538 L C 1.188 177.959 176.870 -0.165 0.000 1.133 538 L CA -0.672 54.049 54.840 -0.198 0.000 0.812 538 L CB 0.813 42.799 42.059 -0.123 0.000 1.125 538 L HN 0.764 nan 8.230 nan 0.000 0.452 539 N N 1.327 120.003 118.700 -0.039 0.000 2.270 539 N HA -0.045 4.697 4.740 0.003 0.000 0.181 539 N C -0.107 175.403 175.510 0.000 0.000 1.016 539 N CA 0.902 53.949 53.050 -0.005 0.000 0.870 539 N CB 0.089 38.621 38.487 0.075 0.000 0.979 539 N HN 0.652 nan 8.380 nan 0.000 0.431 540 N N -0.594 118.112 118.700 0.011 0.000 2.357 540 N HA 0.238 4.980 4.740 0.003 0.000 0.284 540 N C -1.120 174.398 175.510 0.014 0.000 1.236 540 N CA -0.653 52.409 53.050 0.020 0.000 0.774 540 N CB 2.161 40.675 38.487 0.046 0.000 1.534 540 N HN -0.203 nan 8.380 nan 0.000 0.478 541 K N 0.882 121.301 120.400 0.032 0.000 2.270 541 K HA 0.265 4.587 4.320 0.003 0.000 0.276 541 K C -0.309 176.331 176.600 0.066 0.000 1.023 541 K CA -0.532 55.792 56.287 0.060 0.000 0.955 541 K CB 0.804 33.358 32.500 0.089 0.000 0.975 541 K HN 0.305 nan 8.250 nan 0.000 0.471 542 V N -0.169 119.791 119.914 0.076 0.000 2.743 542 V HA 0.304 4.426 4.120 0.003 0.000 0.301 542 V C 0.223 176.370 176.094 0.088 0.000 1.057 542 V CA -1.117 61.221 62.300 0.063 0.000 1.006 542 V CB 1.382 33.233 31.823 0.047 0.000 1.024 542 V HN 0.389 nan 8.190 nan 0.000 0.473 543 V N 4.699 124.651 119.914 0.062 0.000 2.655 543 V HA 0.168 4.290 4.120 0.003 0.000 0.300 543 V C 0.380 176.482 176.094 0.013 0.000 1.044 543 V CA 0.021 62.365 62.300 0.073 0.000 1.095 543 V CB 0.654 32.494 31.823 0.028 0.000 0.952 543 V HN 0.654 nan 8.190 nan 0.000 0.485 544 I N 5.886 126.462 120.570 0.010 0.000 2.312 544 I HA 0.449 4.621 4.170 0.003 0.000 0.290 544 I C 0.061 175.856 176.117 -0.537 0.000 1.008 544 I CA -0.108 61.062 61.300 -0.218 0.000 1.226 544 I CB 0.943 38.734 38.000 -0.348 0.000 1.371 544 I HN 0.935 nan 8.210 nan 0.000 0.468 545 N N 2.697 120.977 118.700 -0.700 0.000 3.418 545 N HA 0.265 5.007 4.740 0.003 0.000 0.316 545 N C 0.369 175.392 175.510 -0.811 0.000 1.601 545 N CA -0.717 51.598 53.050 -1.224 0.000 0.805 545 N CB 0.218 38.359 38.487 -0.577 0.000 1.873 545 N HN 0.114 nan 8.380 nan 0.000 0.615 546 S N -0.634 114.805 115.700 -0.434 0.000 2.402 546 S HA -0.079 4.393 4.470 0.003 0.000 0.233 546 S C 0.906 175.448 174.600 -0.097 0.000 1.030 546 S CA 1.132 59.301 58.200 -0.052 0.000 1.003 546 S CB -0.628 62.596 63.200 0.041 0.000 0.813 546 S HN 0.528 nan 8.310 nan 0.000 0.477 547 N N 0.125 118.743 118.700 -0.136 0.000 2.392 547 N HA 0.225 4.966 4.740 0.003 0.000 0.177 547 N C -0.095 175.348 175.510 -0.113 0.000 1.066 547 N CA 0.435 53.417 53.050 -0.113 0.000 0.895 547 N CB 0.568 39.007 38.487 -0.080 0.000 0.988 547 N HN 0.356 nan 8.380 nan 0.000 0.457 548 I N 0.863 121.357 120.570 -0.128 0.000 2.476 548 I HA 0.211 4.382 4.170 0.003 0.000 0.281 548 I C -0.866 175.210 176.117 -0.070 0.000 1.040 548 I CA -0.106 61.147 61.300 -0.079 0.000 1.094 548 I CB 1.939 39.903 38.000 -0.061 0.000 1.219 548 I HN -0.311 nan 8.210 nan 0.000 0.450 549 T N 6.524 121.090 114.554 0.020 0.000 3.032 549 T HA 0.386 4.738 4.350 0.003 0.000 0.312 549 T C -2.770 172.067 174.700 0.228 0.000 1.078 549 T CA -1.107 61.050 62.100 0.095 0.000 1.028 549 T CB 2.603 71.553 68.868 0.137 0.000 1.091 549 T HN 0.206 nan 8.240 nan 0.000 0.457 550 P HA 0.330 nan 4.420 nan 0.000 0.272 550 P C -0.345 177.062 177.300 0.178 0.000 1.223 550 P CA -0.619 62.591 63.100 0.183 0.000 0.784 550 P CB 0.714 32.448 31.700 0.058 0.000 0.923 551 I N 1.984 122.577 120.570 0.038 0.000 2.662 551 I HA 0.084 4.255 4.170 0.003 0.000 0.291 551 I C -0.089 175.925 176.117 -0.171 0.000 1.046 551 I CA -0.300 60.812 61.300 -0.314 0.000 1.361 551 I CB 0.412 37.974 38.000 -0.729 0.000 1.429 551 I HN 0.377 nan 8.210 nan 0.000 0.558 552 c N 6.767 125.287 118.600 -0.134 0.000 2.539 552 c HA 0.363 4.935 4.570 0.003 0.000 0.392 552 c C 0.382 174.471 174.090 -0.003 0.000 1.269 552 c CA -0.817 55.477 56.329 -0.058 0.000 2.250 552 c CB -0.310 42.207 42.510 0.011 0.000 2.584 552 c HN 0.556 nan 8.230 nan 0.000 0.589 553 L N 5.206 126.409 121.223 -0.035 0.000 2.395 553 L HA 0.315 4.657 4.340 0.003 0.000 0.269 553 L C -1.711 175.149 176.870 -0.017 0.000 1.133 553 L CA -1.170 53.677 54.840 0.011 0.000 0.812 553 L CB 0.598 42.654 42.059 -0.005 0.000 1.125 553 L HN 0.481 nan 8.230 nan 0.000 0.452 554 P HA 0.124 nan 4.420 nan 0.000 0.276 554 P C -1.102 176.072 177.300 -0.209 0.000 1.243 554 P CA -0.430 62.521 63.100 -0.248 0.000 0.768 554 P CB 0.548 32.201 31.700 -0.079 0.000 0.856 555 R N 1.525 121.855 120.500 -0.283 0.000 2.580 555 R HA 0.505 4.847 4.340 0.003 0.000 0.267 555 R C 1.723 177.936 176.300 -0.145 0.000 1.125 555 R CA -0.507 55.493 56.100 -0.167 0.000 1.188 555 R CB -0.702 29.511 30.300 -0.146 0.000 1.155 555 R HN 0.174 nan 8.270 nan 0.000 0.586 556 K N 0.525 120.868 120.400 -0.095 0.000 2.059 556 K HA -0.174 4.148 4.320 0.003 0.000 0.212 556 K C 1.743 178.285 176.600 -0.097 0.000 1.050 556 K CA 2.474 58.712 56.287 -0.081 0.000 0.927 556 K CB -1.303 31.161 32.500 -0.061 0.000 0.714 556 K HN 0.674 nan 8.250 nan 0.000 0.447 557 E N -0.370 119.772 120.200 -0.096 0.000 2.320 557 E HA 0.476 4.828 4.350 0.003 0.000 0.189 557 E C 1.759 178.300 176.600 -0.098 0.000 1.100 557 E CA 0.143 56.484 56.400 -0.098 0.000 1.009 557 E CB -0.207 29.451 29.700 -0.071 0.000 1.145 557 E HN 0.696 nan 8.360 nan 0.000 0.454 558 A N 0.828 123.561 122.820 -0.145 0.000 2.067 558 A HA -0.066 4.255 4.320 0.003 0.000 0.217 558 A C 1.982 179.535 177.584 -0.051 0.000 1.156 558 A CA 0.487 52.417 52.037 -0.179 0.000 0.683 558 A CB -0.118 18.565 19.000 -0.527 0.000 0.808 558 A HN 0.259 nan 8.150 nan 0.000 0.455 559 E N 0.702 120.834 120.200 -0.114 0.000 2.267 559 E HA -0.131 4.221 4.350 0.003 0.000 0.197 559 E C 2.031 178.522 176.600 -0.182 0.000 0.998 559 E CA 1.218 57.542 56.400 -0.126 0.000 0.830 559 E CB -0.293 29.333 29.700 -0.124 0.000 0.751 559 E HN 0.613 nan 8.360 nan 0.000 0.491 560 S N 0.414 115.927 115.700 -0.311 0.000 2.383 560 S HA -0.120 4.352 4.470 0.003 0.000 0.229 560 S C 1.371 175.645 174.600 -0.544 0.000 1.030 560 S CA 1.055 58.931 58.200 -0.540 0.000 1.002 560 S CB -0.244 62.406 63.200 -0.916 0.000 0.829 560 S HN 0.260 nan 8.310 nan 0.000 0.467 561 F N 0.138 120.070 119.950 -0.029 0.000 2.641 561 F HA 0.443 4.972 4.527 0.003 0.000 0.302 561 F C 1.029 176.776 175.800 -0.089 0.000 1.098 561 F CA -0.007 58.000 58.000 0.011 0.000 1.318 561 F CB -0.277 38.805 39.000 0.137 0.000 1.035 561 F HN 0.050 nan 8.300 nan 0.000 0.551 562 M N 0.014 119.563 119.600 -0.086 0.000 2.809 562 M HA 0.255 4.736 4.480 0.003 0.000 0.388 562 M C -0.017 176.185 176.300 -0.163 0.000 1.248 562 M CA 0.001 55.114 55.300 -0.313 0.000 0.885 562 M CB 0.476 32.778 32.600 -0.498 0.000 1.386 562 M HN -0.089 nan 8.290 nan 0.000 0.509 563 R N 0.111 120.559 120.500 -0.086 0.000 2.583 563 R HA 0.363 4.705 4.340 0.003 0.000 0.268 563 R C 0.274 176.558 176.300 -0.026 0.000 1.101 563 R CA -0.319 55.743 56.100 -0.063 0.000 1.180 563 R CB 0.359 30.622 30.300 -0.063 0.000 1.128 563 R HN 0.021 nan 8.270 nan 0.000 0.568 564 T N 2.483 117.024 114.554 -0.022 0.000 2.866 564 T HA -0.044 4.307 4.350 0.003 0.000 0.293 564 T C 0.107 174.812 174.700 0.008 0.000 1.005 564 T CA 0.823 62.919 62.100 -0.008 0.000 1.162 564 T CB -0.103 68.757 68.868 -0.013 0.000 0.968 564 T HN 0.680 nan 8.240 nan 0.000 0.530 565 D N 0.364 120.779 120.400 0.024 0.000 2.704 565 D HA -0.112 4.529 4.640 0.003 0.000 0.186 565 D C -0.204 176.137 176.300 0.068 0.000 0.957 565 D CA 0.765 54.790 54.000 0.041 0.000 1.011 565 D CB -0.877 39.941 40.800 0.031 0.000 1.064 565 D HN 0.519 nan 8.370 nan 0.000 0.453 566 D N 0.536 120.985 120.400 0.082 0.000 2.372 566 D HA 0.211 4.853 4.640 0.003 0.000 0.243 566 D C 0.809 177.234 176.300 0.209 0.000 1.121 566 D CA -0.002 54.079 54.000 0.135 0.000 0.898 566 D CB 0.611 41.486 40.800 0.126 0.000 1.202 566 D HN 0.070 nan 8.370 nan 0.000 0.428 567 I N 1.763 122.461 120.570 0.213 0.000 2.315 567 I HA 0.398 4.570 4.170 0.003 0.000 0.291 567 I C 1.043 177.220 176.117 0.101 0.000 1.006 567 I CA -0.445 60.946 61.300 0.152 0.000 1.265 567 I CB 0.528 38.593 38.000 0.110 0.000 1.387 567 I HN 0.197 nan 8.210 nan 0.000 0.475 568 G N 4.339 113.045 108.800 -0.157 0.000 2.511 568 G HA2 0.700 4.662 3.960 0.003 0.000 0.318 568 G HA3 0.700 4.662 3.960 0.003 0.000 0.318 568 G C -0.973 173.681 174.900 -0.411 0.000 1.210 568 G CA -0.325 44.267 45.100 -0.846 0.000 0.969 568 G HN 0.470 nan 8.290 nan 0.000 0.484 569 T N 0.147 114.464 114.554 -0.396 0.000 2.824 569 T HA 0.663 5.015 4.350 0.003 0.000 0.282 569 T C -0.143 174.468 174.700 -0.149 0.000 0.993 569 T CA -0.136 61.879 62.100 -0.142 0.000 0.967 569 T CB 1.612 70.464 68.868 -0.027 0.000 0.960 569 T HN 0.906 nan 8.240 nan 0.000 0.441 570 A N 2.638 125.396 122.820 -0.103 0.000 2.330 570 A HA 0.847 5.169 4.320 0.003 0.000 0.327 570 A C 0.117 177.582 177.584 -0.197 0.000 1.155 570 A CA -0.771 51.206 52.037 -0.102 0.000 0.803 570 A CB 0.868 19.859 19.000 -0.015 0.000 1.208 570 A HN 0.874 nan 8.150 nan 0.000 0.477 571 S N 0.901 116.408 115.700 -0.322 0.000 2.542 571 S HA 0.970 5.441 4.470 0.003 0.000 0.293 571 S C -0.060 174.278 174.600 -0.436 0.000 1.089 571 S CA -0.106 57.755 58.200 -0.565 0.000 0.961 571 S CB 1.793 64.279 63.200 -1.190 0.000 1.062 571 S HN 2.305 nan 8.310 nan 0.000 0.483 572 G N 0.208 108.691 108.800 -0.528 0.000 2.320 572 G HA2 0.374 4.336 3.960 0.003 0.000 0.296 572 G HA3 0.374 4.336 3.960 0.003 0.000 0.296 572 G C -1.058 173.529 174.900 -0.521 0.000 1.306 572 G CA -0.749 44.060 45.100 -0.484 0.000 0.836 572 G HN 0.636 nan 8.290 nan 0.000 0.517 573 W N 0.186 121.453 121.300 -0.055 0.000 3.127 573 W HA 0.381 5.047 4.660 0.009 0.000 0.344 573 W C 1.437 177.946 176.519 -0.017 0.000 1.151 573 W CA 0.589 57.912 57.345 -0.038 0.000 1.765 573 W CB 0.821 30.261 29.460 -0.033 0.000 1.085 573 W HN 1.719 nan 8.180 nan 0.000 0.596 574 G N 1.264 110.153 108.800 0.148 0.000 2.140 574 G HA2 -0.302 3.659 3.960 0.003 0.000 0.211 574 G HA3 -0.302 3.659 3.960 0.003 0.000 0.211 574 G C 0.744 175.712 174.900 0.113 0.000 1.013 574 G CA 0.028 45.189 45.100 0.102 0.000 0.705 574 G HN 0.210 nan 8.290 nan 0.000 0.508 575 L N -0.544 120.762 121.223 0.138 0.000 2.187 575 L HA -0.025 4.316 4.340 0.003 0.000 0.213 575 L C 2.471 179.390 176.870 0.081 0.000 1.100 575 L CA 2.059 56.965 54.840 0.111 0.000 0.765 575 L CB -0.175 41.958 42.059 0.124 0.000 0.904 575 L HN 0.359 nan 8.230 nan 0.000 0.437 576 T N -2.300 112.300 114.554 0.076 0.000 3.040 576 T HA 0.126 4.478 4.350 0.003 0.000 0.266 576 T C 0.876 175.603 174.700 0.044 0.000 1.005 576 T CA -0.215 61.925 62.100 0.066 0.000 0.906 576 T CB 0.551 69.467 68.868 0.081 0.000 1.082 576 T HN 0.234 nan 8.240 nan 0.000 0.531 577 Q N 1.598 121.422 119.800 0.040 0.000 2.591 577 Q HA 0.404 4.746 4.340 0.003 0.000 0.204 577 Q C 0.780 176.794 176.000 0.024 0.000 1.148 577 Q CA -0.209 55.611 55.803 0.028 0.000 0.981 577 Q CB 0.429 29.184 28.738 0.029 0.000 3.255 577 Q HN 0.407 nan 8.270 nan 0.000 0.512 578 R N -2.562 117.948 120.500 0.016 0.000 2.885 578 R HA 0.692 5.033 4.340 0.003 0.000 0.260 578 R C 0.190 176.479 176.300 -0.019 0.000 1.107 578 R CA -0.330 55.766 56.100 -0.006 0.000 0.978 578 R CB 0.763 31.055 30.300 -0.014 0.000 1.227 578 R HN 0.652 nan 8.270 nan 0.000 0.473 579 G N -0.042 108.704 108.800 -0.090 0.000 5.347 579 G HA2 -0.268 3.694 3.960 0.003 0.000 0.299 579 G HA3 -0.268 3.694 3.960 0.003 0.000 0.299 579 G C -0.340 174.331 174.900 -0.382 0.000 1.492 579 G CA 0.391 45.377 45.100 -0.190 0.000 0.991 579 G HN 0.489 nan 8.290 nan 0.000 0.749 580 F N 0.344 120.304 119.950 0.016 0.000 2.601 580 F HA 0.686 5.214 4.527 0.001 0.000 0.309 580 F C 0.237 176.054 175.800 0.029 0.000 1.089 580 F CA -1.054 56.957 58.000 0.018 0.000 0.940 580 F CB 1.896 40.905 39.000 0.015 0.000 1.273 580 F HN 0.308 nan 8.300 nan 0.000 0.450 581 L N 2.725 124.114 121.223 0.277 0.000 2.375 581 L HA 0.652 4.993 4.340 0.003 0.000 0.271 581 L C 0.210 177.186 176.870 0.176 0.000 1.107 581 L CA -0.783 54.170 54.840 0.188 0.000 0.806 581 L CB 1.217 43.352 42.059 0.127 0.000 1.146 581 L HN 0.695 nan 8.230 nan 0.000 0.447 582 A N 2.629 125.565 122.820 0.194 0.000 2.354 582 A HA 0.330 4.652 4.320 0.003 0.000 0.269 582 A C 1.011 178.732 177.584 0.230 0.000 1.109 582 A CA -0.269 51.875 52.037 0.178 0.000 0.800 582 A CB 0.475 19.572 19.000 0.161 0.000 1.045 582 A HN 0.899 nan 8.150 nan 0.000 0.489 583 R N 0.592 121.179 120.500 0.144 0.000 2.119 583 R HA -0.014 4.328 4.340 0.003 0.000 0.222 583 R C -0.175 176.273 176.300 0.246 0.000 1.088 583 R CA 0.769 56.941 56.100 0.120 0.000 0.984 583 R CB 0.028 30.357 30.300 0.049 0.000 0.884 583 R HN 0.765 nan 8.270 nan 0.000 0.447 584 N N 0.793 119.643 118.700 0.250 0.000 2.417 584 N HA 0.097 4.839 4.740 0.003 0.000 0.300 584 N C -0.928 174.647 175.510 0.108 0.000 1.102 584 N CA -0.625 52.566 53.050 0.235 0.000 0.886 584 N CB 1.760 40.306 38.487 0.097 0.000 1.203 584 N HN -0.097 nan 8.380 nan 0.000 0.496 585 L N 1.883 123.071 121.223 -0.060 0.000 2.499 585 L HA 0.170 4.511 4.340 0.003 0.000 0.273 585 L C -0.271 176.379 176.870 -0.366 0.000 1.195 585 L CA 0.705 55.168 54.840 -0.629 0.000 0.882 585 L CB 0.004 41.722 42.059 -0.569 0.000 1.133 585 L HN 0.418 nan 8.230 nan 0.000 0.483 586 M N 5.610 124.944 119.600 -0.443 0.000 2.716 586 M HA 0.458 4.940 4.480 0.003 0.000 0.307 586 M C -0.844 175.291 176.300 -0.275 0.000 1.223 586 M CA -0.461 54.676 55.300 -0.272 0.000 0.871 586 M CB 1.863 34.327 32.600 -0.226 0.000 1.739 586 M HN 0.663 nan 8.290 nan 0.000 0.475 587 Y N -1.472 118.642 120.300 -0.309 0.000 2.625 587 Y HA 0.868 5.420 4.550 0.002 0.000 0.338 587 Y C -1.649 174.147 175.900 -0.173 0.000 1.123 587 Y CA -1.367 56.539 58.100 -0.323 0.000 1.046 587 Y CB 1.435 39.676 38.460 -0.365 0.000 1.299 587 Y HN 0.459 nan 8.280 nan 0.000 0.464 588 V N 2.070 121.974 119.914 -0.017 0.000 2.777 588 V HA 0.400 4.522 4.120 0.003 0.000 0.306 588 V C -1.671 174.427 176.094 0.007 0.000 1.112 588 V CA -0.591 61.660 62.300 -0.082 0.000 0.917 588 V CB 1.845 33.588 31.823 -0.134 0.000 1.018 588 V HN 0.907 nan 8.190 nan 0.000 0.426 589 D N 6.739 127.145 120.400 0.009 0.000 2.317 589 D HA 0.513 5.155 4.640 0.003 0.000 0.252 589 D C -0.104 176.167 176.300 -0.049 0.000 1.174 589 D CA 0.499 54.508 54.000 0.015 0.000 0.866 589 D CB 1.220 42.061 40.800 0.068 0.000 1.127 589 D HN 0.713 nan 8.370 nan 0.000 0.467 590 I N -0.734 119.806 120.570 -0.049 0.000 2.686 590 I HA 0.559 4.731 4.170 0.003 0.000 0.295 590 I C -2.930 173.187 176.117 0.000 0.000 1.114 590 I CA -2.562 58.717 61.300 -0.035 0.000 1.038 590 I CB 3.037 41.017 38.000 -0.033 0.000 1.238 590 I HN -0.027 nan 8.210 nan 0.000 0.420 591 P HA 0.317 nan 4.420 nan 0.000 0.286 591 P C -0.584 176.751 177.300 0.058 0.000 1.261 591 P CA -0.357 62.782 63.100 0.065 0.000 0.821 591 P CB 1.278 33.016 31.700 0.064 0.000 1.013 592 I N 2.226 122.847 120.570 0.085 0.000 2.618 592 I HA 0.041 4.212 4.170 0.003 0.000 0.284 592 I C 0.699 176.807 176.117 -0.016 0.000 1.146 592 I CA -0.266 61.063 61.300 0.049 0.000 1.425 592 I CB -0.031 38.001 38.000 0.053 0.000 1.383 592 I HN 0.079 nan 8.210 nan 0.000 0.562 593 V N 5.735 125.599 119.914 -0.084 0.000 2.472 593 V HA 0.115 4.236 4.120 0.003 0.000 0.290 593 V C 0.265 176.277 176.094 -0.135 0.000 1.037 593 V CA -0.926 61.254 62.300 -0.200 0.000 0.908 593 V CB 1.694 33.181 31.823 -0.559 0.000 0.985 593 V HN 0.749 nan 8.190 nan 0.000 0.454 594 D N 2.364 122.702 120.400 -0.103 0.000 2.752 594 D HA -0.146 4.496 4.640 0.003 0.000 0.225 594 D C 1.402 177.695 176.300 -0.012 0.000 1.104 594 D CA 0.863 54.840 54.000 -0.038 0.000 0.832 594 D CB 0.328 41.107 40.800 -0.036 0.000 1.161 594 D HN 0.702 nan 8.370 nan 0.000 0.505 595 H N 2.893 121.934 119.070 -0.048 0.000 2.353 595 H HA -0.145 4.412 4.556 0.003 0.000 0.300 595 H C 1.482 176.812 175.328 0.003 0.000 1.090 595 H CA 1.577 57.615 56.048 -0.017 0.000 1.327 595 H CB 0.491 30.254 29.762 0.002 0.000 1.383 595 H HN 0.628 nan 8.280 nan 0.000 0.508 596 Q N 0.315 120.120 119.800 0.008 0.000 2.119 596 Q HA -0.150 4.192 4.340 0.003 0.000 0.201 596 Q C 2.385 178.355 176.000 -0.050 0.000 0.972 596 Q CA 1.364 57.146 55.803 -0.034 0.000 0.847 596 Q CB 0.095 28.841 28.738 0.013 0.000 0.903 596 Q HN 0.328 nan 8.270 nan 0.000 0.433 597 K N 0.008 120.381 120.400 -0.045 0.000 2.148 597 K HA -0.155 4.166 4.320 0.003 0.000 0.204 597 K C 2.125 178.710 176.600 -0.024 0.000 1.050 597 K CA 1.332 57.597 56.287 -0.036 0.000 0.942 597 K CB -0.253 32.215 32.500 -0.052 0.000 0.724 597 K HN 0.243 nan 8.250 nan 0.000 0.446 598 c N 0.175 118.731 118.600 -0.073 0.000 2.505 598 c HA 0.026 4.598 4.570 0.003 0.000 0.279 598 c C 2.444 176.589 174.090 0.091 0.000 1.316 598 c CA 1.141 57.484 56.329 0.025 0.000 1.720 598 c CB -0.909 41.576 42.510 -0.041 0.000 2.050 598 c HN 0.571 nan 8.230 nan 0.000 0.493 599 T N 1.388 115.898 114.554 -0.073 0.000 2.597 599 T HA -0.207 4.145 4.350 0.003 0.000 0.267 599 T C 2.044 176.771 174.700 0.045 0.000 1.053 599 T CA 2.400 64.475 62.100 -0.043 0.000 1.165 599 T CB -0.682 68.085 68.868 -0.169 0.000 0.863 599 T HN 0.722 nan 8.240 nan 0.000 0.427 600 A N 1.030 123.852 122.820 0.004 0.000 1.969 600 A HA 0.260 4.582 4.320 0.003 0.000 0.218 600 A C 2.601 180.168 177.584 -0.029 0.000 1.169 600 A CA 1.692 53.730 52.037 0.000 0.000 0.635 600 A CB -0.943 18.052 19.000 -0.008 0.000 0.810 600 A HN 0.524 nan 8.150 nan 0.000 0.445 601 A N -1.605 121.185 122.820 -0.049 0.000 1.972 601 A HA -0.089 4.233 4.320 0.003 0.000 0.219 601 A C 1.728 179.085 177.584 -0.378 0.000 1.169 601 A CA 1.241 53.163 52.037 -0.191 0.000 0.635 601 A CB -0.656 18.244 19.000 -0.168 0.000 0.810 601 A HN 0.610 nan 8.150 nan 0.000 0.446 602 Y N -0.245 119.977 120.300 -0.129 0.000 2.495 602 Y HA 0.137 4.689 4.550 0.003 0.000 0.293 602 Y C 1.629 177.461 175.900 -0.113 0.000 1.186 602 Y CA 0.152 58.133 58.100 -0.199 0.000 1.266 602 Y CB 0.422 38.938 38.460 0.093 0.000 1.101 602 Y HN 0.395 nan 8.280 nan 0.000 0.517 603 E N 0.314 120.516 120.200 0.003 0.000 2.490 603 E HA 0.030 4.382 4.350 0.003 0.000 0.209 603 E C 0.230 176.854 176.600 0.041 0.000 0.971 603 E CA -0.011 56.427 56.400 0.064 0.000 0.988 603 E CB 0.397 30.131 29.700 0.057 0.000 1.029 603 E HN 0.448 nan 8.360 nan 0.000 0.496 604 K N 2.857 123.226 120.400 -0.051 0.000 2.295 604 K HA 0.231 4.553 4.320 0.003 0.000 0.270 604 K C -2.445 174.221 176.600 0.110 0.000 1.011 604 K CA -1.505 54.778 56.287 -0.008 0.000 0.953 604 K CB 0.123 32.584 32.500 -0.065 0.000 0.956 604 K HN -0.264 nan 8.250 nan 0.000 0.477 605 P HA 0.149 nan 4.420 nan 0.000 0.275 605 P C -2.435 174.987 177.300 0.203 0.000 1.228 605 P CA -1.271 61.929 63.100 0.168 0.000 0.786 605 P CB -0.090 31.663 31.700 0.089 0.000 0.927 606 P HA 0.436 nan 4.420 nan 0.000 0.295 606 P C -1.470 175.889 177.300 0.098 0.000 1.354 606 P CA -0.209 62.959 63.100 0.113 0.000 0.814 606 P CB 0.319 32.025 31.700 0.010 0.000 0.935 607 Y N 2.252 122.578 120.300 0.044 0.000 2.597 607 Y HA 0.442 4.994 4.550 0.003 0.000 0.340 607 Y C -2.095 173.834 175.900 0.048 0.000 1.097 607 Y CA -1.728 56.412 58.100 0.067 0.000 1.037 607 Y CB 1.839 40.367 38.460 0.114 0.000 1.305 607 Y HN 0.324 nan 8.280 nan 0.000 0.463 608 P HA 0.477 nan 4.420 nan 0.000 0.281 608 P C -1.068 176.313 177.300 0.134 0.000 1.249 608 P CA -0.598 62.565 63.100 0.105 0.000 0.810 608 P CB 1.407 33.122 31.700 0.026 0.000 1.008 609 R N -0.391 120.158 120.500 0.081 0.000 2.607 609 R HA 0.522 4.863 4.340 0.003 0.000 0.261 609 R C 0.893 177.225 176.300 0.053 0.000 1.051 609 R CA -0.088 56.059 56.100 0.078 0.000 1.110 609 R CB 0.374 30.709 30.300 0.059 0.000 1.158 609 R HN 0.796 nan 8.270 nan 0.000 0.543 610 G N 0.183 109.020 108.800 0.062 0.000 2.166 610 G HA2 -0.322 3.640 3.960 0.003 0.000 0.260 610 G HA3 -0.322 3.640 3.960 0.003 0.000 0.260 610 G C 0.877 175.809 174.900 0.054 0.000 0.986 610 G CA 0.806 45.938 45.100 0.053 0.000 0.683 610 G HN 0.551 nan 8.290 nan 0.000 0.527 611 S N -1.320 114.423 115.700 0.073 0.000 2.348 611 S HA 0.055 4.527 4.470 0.003 0.000 0.221 611 S C 1.370 176.080 174.600 0.182 0.000 1.033 611 S CA 1.348 59.569 58.200 0.035 0.000 1.010 611 S CB 0.012 63.266 63.200 0.089 0.000 0.891 611 S HN 0.662 nan 8.310 nan 0.000 0.442 612 V N 3.206 123.276 119.914 0.259 0.000 2.364 612 V HA 0.370 4.491 4.120 0.003 0.000 0.272 612 V C 0.471 176.706 176.094 0.234 0.000 1.036 612 V CA -0.544 61.935 62.300 0.299 0.000 0.880 612 V CB 0.593 32.525 31.823 0.182 0.000 0.991 612 V HN 0.517 nan 8.190 nan 0.000 0.460 613 T N 1.937 116.665 114.554 0.289 0.000 2.937 613 T HA 0.641 4.993 4.350 0.003 0.000 0.283 613 T C 1.248 176.127 174.700 0.298 0.000 1.012 613 T CA -0.073 62.174 62.100 0.246 0.000 0.997 613 T CB 1.910 70.886 68.868 0.180 0.000 1.136 613 T HN 0.630 nan 8.240 nan 0.000 0.551 614 A N 0.702 123.633 122.820 0.186 0.000 2.178 614 A HA -0.007 4.315 4.320 0.003 0.000 0.218 614 A C 1.706 179.293 177.584 0.005 0.000 1.157 614 A CA 0.694 52.762 52.037 0.051 0.000 0.689 614 A CB -0.863 18.149 19.000 0.020 0.000 0.787 614 A HN 0.781 nan 8.150 nan 0.000 0.465 615 N N -0.432 118.320 118.700 0.086 0.000 2.362 615 N HA 0.208 4.950 4.740 0.003 0.000 0.204 615 N C -0.284 175.344 175.510 0.197 0.000 1.166 615 N CA 0.457 53.575 53.050 0.115 0.000 0.831 615 N CB 0.104 38.700 38.487 0.181 0.000 1.008 615 N HN 0.543 nan 8.380 nan 0.000 0.472 616 M N 0.362 120.071 119.600 0.181 0.000 2.550 616 M HA 0.463 4.945 4.480 0.003 0.000 0.292 616 M C -0.938 175.465 176.300 0.171 0.000 1.221 616 M CA -1.009 54.425 55.300 0.223 0.000 0.873 616 M CB 2.830 35.611 32.600 0.301 0.000 1.727 616 M HN -0.143 nan 8.290 nan 0.000 0.459 617 L N -0.988 120.347 121.223 0.186 0.000 2.309 617 L HA 0.995 5.337 4.340 0.003 0.000 0.261 617 L C -1.427 175.575 176.870 0.221 0.000 1.021 617 L CA -0.471 54.472 54.840 0.172 0.000 0.823 617 L CB 2.160 44.273 42.059 0.090 0.000 1.366 617 L HN 0.743 nan 8.230 nan 0.000 0.423 618 c N 1.444 120.149 118.600 0.175 0.000 2.455 618 c HA 1.000 5.572 4.570 0.003 0.000 0.320 618 c C 0.309 174.455 174.090 0.093 0.000 1.226 618 c CA -0.155 56.259 56.329 0.142 0.000 1.569 618 c CB 0.685 43.216 42.510 0.035 0.000 2.200 618 c HN 1.097 nan 8.230 nan 0.000 0.491 619 A N 1.923 124.854 122.820 0.184 0.000 2.587 619 A HA 1.052 5.374 4.320 0.003 0.000 0.293 619 A C -0.481 177.230 177.584 0.212 0.000 1.087 619 A CA 0.162 52.265 52.037 0.111 0.000 0.692 619 A CB 1.684 20.672 19.000 -0.019 0.000 1.291 619 A HN 2.029 nan 8.150 nan 0.000 0.407 620 G N -0.583 108.314 108.800 0.161 0.000 2.347 620 G HA2 0.525 4.487 3.960 0.003 0.000 0.303 620 G HA3 0.525 4.487 3.960 0.003 0.000 0.303 620 G C -1.508 173.490 174.900 0.162 0.000 1.481 620 G CA -0.799 44.414 45.100 0.190 0.000 0.914 620 G HN 0.862 nan 8.290 nan 0.000 0.638 621 L N 0.250 121.528 121.223 0.093 0.000 2.416 621 L HA 0.525 4.866 4.340 0.003 0.000 0.262 621 L C 0.976 177.921 176.870 0.124 0.000 1.093 621 L CA -0.849 54.041 54.840 0.084 0.000 0.801 621 L CB 1.310 43.343 42.059 -0.042 0.000 1.191 621 L HN 0.520 nan 8.230 nan 0.000 0.459 622 E N 1.337 121.629 120.200 0.154 0.000 2.394 622 E HA 0.211 4.563 4.350 0.003 0.000 0.191 622 E C 0.041 176.702 176.600 0.101 0.000 1.044 622 E CA 0.330 56.799 56.400 0.116 0.000 0.939 622 E CB 0.569 30.341 29.700 0.121 0.000 1.089 622 E HN 0.730 nan 8.360 nan 0.000 0.456 623 S N -0.001 115.779 115.700 0.134 0.000 4.394 623 S HA 0.193 4.665 4.470 0.003 0.000 0.062 623 S C 0.258 174.979 174.600 0.200 0.000 0.861 623 S CA -0.111 58.167 58.200 0.130 0.000 0.857 623 S CB -0.699 nan 63.200 nan 0.000 0.727 623 S HN 0.082 nan 8.310 nan 0.000 0.770 624 G N 1.435 110.301 108.800 0.110 0.000 3.428 624 G HA2 0.644 4.606 3.960 0.003 0.000 0.344 624 G HA3 0.644 4.606 3.960 0.003 0.000 0.344 624 G C 0.508 175.420 174.900 0.021 0.000 1.256 624 G CA 0.289 45.421 45.100 0.054 0.000 1.209 624 G HN 1.074 nan 8.290 nan 0.000 0.470 625 G N 0.249 109.076 108.800 0.046 0.000 2.647 625 G HA2 0.447 4.408 3.960 0.003 0.000 0.234 625 G HA3 0.447 4.408 3.960 0.003 0.000 0.234 625 G C 1.203 176.108 174.900 0.008 0.000 1.252 625 G CA 0.754 45.868 45.100 0.024 0.000 0.846 625 G HN 1.316 nan 8.290 nan 0.000 0.589 626 K N -0.424 119.981 120.400 0.007 0.000 2.988 626 K HA -0.474 3.847 4.320 0.003 0.000 0.275 626 K C 2.351 178.946 176.600 -0.008 0.000 0.706 626 K CA 4.172 60.463 56.287 0.006 0.000 1.177 626 K CB -2.159 nan 32.500 nan 0.000 0.936 626 K HN 1.822 nan 8.250 nan 0.000 0.672 627 D N 0.090 120.481 120.400 -0.014 0.000 2.242 627 D HA -0.087 4.554 4.640 0.003 0.000 0.190 627 D C 1.653 177.914 176.300 -0.065 0.000 1.012 627 D CA 3.235 57.212 54.000 -0.039 0.000 0.875 627 D CB -0.813 nan 40.800 nan 0.000 0.922 627 D HN 1.816 nan 8.370 nan 0.000 0.448 628 S N -1.853 113.805 115.700 -0.070 0.000 2.513 628 S HA 0.532 5.004 4.470 0.003 0.000 0.276 628 S C -0.383 174.182 174.600 -0.057 0.000 1.254 628 S CA -0.215 57.928 58.200 -0.094 0.000 1.053 628 S CB 0.988 64.102 63.200 -0.144 0.000 0.958 628 S HN 0.840 nan 8.310 nan 0.000 0.491 629 c N 2.986 121.557 118.600 -0.047 0.000 3.263 629 c HA 0.459 5.031 4.570 0.003 0.000 0.369 629 c C 1.737 175.833 174.090 0.010 0.000 1.634 629 c CA -0.783 55.536 56.329 -0.017 0.000 1.143 629 c CB 0.230 42.731 42.510 -0.014 0.000 1.910 629 c HN 1.117 nan 8.230 nan 0.000 0.425 630 R N 1.083 121.592 120.500 0.015 0.000 2.080 630 R HA 0.287 4.628 4.340 0.003 0.000 0.236 630 R C 0.960 177.308 176.300 0.080 0.000 1.137 630 R CA 1.678 57.804 56.100 0.042 0.000 0.943 630 R CB -0.533 29.701 30.300 -0.109 0.000 0.846 630 R HN 1.240 nan 8.270 nan 0.000 0.431 631 G N 0.243 109.054 108.800 0.017 0.000 2.347 631 G HA2 -0.091 3.871 3.960 0.003 0.000 0.341 631 G HA3 -0.091 3.871 3.960 0.003 0.000 0.341 631 G C -1.922 172.989 174.900 0.019 0.000 1.287 631 G CA -0.784 44.325 45.100 0.014 0.000 0.984 631 G HN 0.080 nan 8.290 nan 0.000 0.526 632 D N 0.390 120.810 120.400 0.032 0.000 2.304 632 D HA 0.474 5.116 4.640 0.003 0.000 0.250 632 D C 0.908 177.257 176.300 0.082 0.000 1.107 632 D CA 0.369 54.413 54.000 0.072 0.000 0.885 632 D CB 1.635 42.504 40.800 0.114 0.000 1.192 632 D HN 0.588 nan 8.370 nan 0.000 0.436 633 S N 1.065 116.828 115.700 0.105 0.000 2.673 633 S HA 0.242 4.713 4.470 0.003 0.000 0.308 633 S C 1.402 176.041 174.600 0.065 0.000 1.246 633 S CA 0.889 59.175 58.200 0.143 0.000 1.077 633 S CB -0.381 62.957 63.200 0.229 0.000 0.814 633 S HN 0.720 nan 8.310 nan 0.000 0.503 634 G N 3.330 112.175 108.800 0.074 0.000 2.213 634 G HA2 -0.170 3.792 3.960 0.003 0.000 0.236 634 G HA3 -0.170 3.792 3.960 0.003 0.000 0.236 634 G C 0.576 175.532 174.900 0.095 0.000 0.991 634 G CA 0.088 45.219 45.100 0.052 0.000 0.629 634 G HN 1.328 nan 8.290 nan 0.000 0.517 635 G N 0.255 109.118 108.800 0.104 0.000 2.606 635 G HA2 0.660 4.622 3.960 0.003 0.000 0.252 635 G HA3 0.660 4.622 3.960 0.003 0.000 0.252 635 G C 0.349 175.327 174.900 0.131 0.000 1.206 635 G CA 0.688 45.854 45.100 0.109 0.000 0.861 635 G HN 1.556 nan 8.290 nan 0.000 0.561 636 A N 0.200 123.094 122.820 0.123 0.000 2.290 636 A HA 0.571 4.893 4.320 0.003 0.000 0.310 636 A C -0.464 177.148 177.584 0.047 0.000 1.202 636 A CA -0.523 51.570 52.037 0.095 0.000 0.837 636 A CB 1.205 20.235 19.000 0.050 0.000 1.139 636 A HN 0.810 nan 8.150 nan 0.000 0.509 637 L N 4.714 125.941 121.223 0.006 0.000 2.255 637 L HA 0.545 4.887 4.340 0.003 0.000 0.289 637 L C -0.018 176.702 176.870 -0.250 0.000 1.046 637 L CA -0.156 54.579 54.840 -0.175 0.000 0.816 637 L CB 0.956 42.810 42.059 -0.341 0.000 1.197 637 L HN 0.645 nan 8.230 nan 0.000 0.427 638 V N 1.902 121.601 119.914 -0.358 0.000 2.850 638 V HA 0.706 4.828 4.120 0.003 0.000 0.315 638 V C -0.532 175.220 176.094 -0.570 0.000 1.064 638 V CA -0.598 61.510 62.300 -0.320 0.000 0.979 638 V CB 1.620 33.347 31.823 -0.159 0.000 1.039 638 V HN 0.560 nan 8.190 nan 0.000 0.452 639 F N 1.739 121.486 119.950 -0.338 0.000 2.613 639 F HA 0.697 5.226 4.527 0.003 0.000 0.314 639 F C -0.588 174.763 175.800 -0.749 0.000 1.075 639 F CA -0.960 56.767 58.000 -0.456 0.000 0.945 639 F CB 2.039 40.630 39.000 -0.682 0.000 1.310 639 F HN 0.512 nan 8.300 nan 0.000 0.467 640 L N 2.626 123.475 121.223 -0.623 0.000 2.264 640 L HA 0.363 4.705 4.340 0.003 0.000 0.287 640 L C -0.251 176.254 176.870 -0.609 0.000 1.039 640 L CA -0.384 53.865 54.840 -0.984 0.000 0.829 640 L CB 0.030 41.358 42.059 -1.217 0.000 1.211 640 L HN 0.438 nan 8.230 nan 0.000 0.427 641 D N 2.252 122.362 120.400 -0.482 0.000 2.389 641 D HA -0.028 4.613 4.640 0.003 0.000 0.263 641 D C 0.982 176.888 176.300 -0.657 0.000 1.255 641 D CA 0.505 54.020 54.000 -0.808 0.000 0.914 641 D CB 1.072 41.621 40.800 -0.418 0.000 1.116 641 D HN 0.736 nan 8.370 nan 0.000 0.502 642 S N 1.874 117.174 115.700 -0.667 0.000 2.436 642 S HA -0.125 4.347 4.470 0.003 0.000 0.228 642 S C 1.764 176.271 174.600 -0.154 0.000 1.014 642 S CA 0.199 58.237 58.200 -0.270 0.000 0.950 642 S CB 0.162 63.323 63.200 -0.065 0.000 0.784 642 S HN 0.395 nan 8.310 nan 0.000 0.504 643 E N 1.560 121.688 120.200 -0.120 0.000 2.072 643 E HA -0.077 4.274 4.350 0.003 0.000 0.191 643 E C 2.394 178.946 176.600 -0.079 0.000 0.985 643 E CA 1.575 57.951 56.400 -0.039 0.000 0.801 643 E CB -0.823 28.902 29.700 0.042 0.000 0.750 643 E HN 1.013 nan 8.360 nan 0.000 0.452 644 T N -3.743 110.731 114.554 -0.134 0.000 3.040 644 T HA 0.327 4.679 4.350 0.003 0.000 0.250 644 T C 1.123 175.748 174.700 -0.125 0.000 1.058 644 T CA 1.196 63.230 62.100 -0.110 0.000 0.988 644 T CB 0.278 69.083 68.868 -0.105 0.000 0.993 644 T HN 0.481 nan 8.240 nan 0.000 0.519 645 E N 0.713 120.802 120.200 -0.184 0.000 2.539 645 E HA -0.203 4.149 4.350 0.003 0.000 0.253 645 E C 0.099 176.577 176.600 -0.204 0.000 1.145 645 E CA 1.065 57.341 56.400 -0.207 0.000 0.738 645 E CB -2.440 27.188 29.700 -0.120 0.000 1.308 645 E HN 0.574 nan 8.360 nan 0.000 0.409 646 R N -1.425 118.945 120.500 -0.216 0.000 2.445 646 R HA 0.575 4.917 4.340 0.003 0.000 0.308 646 R C -0.364 175.829 176.300 -0.179 0.000 0.961 646 R CA -1.293 54.738 56.100 -0.114 0.000 0.862 646 R CB 0.711 30.988 30.300 -0.038 0.000 1.144 646 R HN 0.394 nan 8.270 nan 0.000 0.447 647 W N 4.034 125.292 121.300 -0.071 0.000 2.238 647 W HA 0.258 4.920 4.660 0.004 0.000 0.321 647 W C 0.462 176.863 176.519 -0.196 0.000 1.293 647 W CA -0.082 57.144 57.345 -0.199 0.000 1.204 647 W CB 0.309 29.604 29.460 -0.276 0.000 1.167 647 W HN 0.452 nan 8.180 nan 0.000 0.553 648 F N 1.328 121.267 119.950 -0.019 0.000 2.588 648 F HA 0.705 5.233 4.527 0.003 0.000 0.314 648 F C -1.024 174.765 175.800 -0.019 0.000 1.069 648 F CA -2.026 55.925 58.000 -0.081 0.000 0.931 648 F CB 0.388 39.354 39.000 -0.057 0.000 1.260 648 F HN 0.058 nan 8.300 nan 0.000 0.465 649 V N 2.914 122.878 119.914 0.083 0.000 2.455 649 V HA 0.523 4.645 4.120 0.003 0.000 0.273 649 V C 0.610 176.887 176.094 0.304 0.000 1.045 649 V CA 0.833 63.175 62.300 0.070 0.000 0.976 649 V CB 0.682 32.514 31.823 0.014 0.000 0.993 649 V HN 1.113 nan 8.190 nan 0.000 0.475 650 G N 4.664 113.667 108.800 0.339 0.000 2.743 650 G HA2 0.508 4.469 3.960 0.003 0.000 0.206 650 G HA3 0.508 4.469 3.960 0.003 0.000 0.206 650 G C 0.451 175.516 174.900 0.276 0.000 1.115 650 G CA 0.482 45.803 45.100 0.369 0.000 0.782 650 G HN 1.135 nan 8.290 nan 0.000 0.524 651 G N -0.546 108.406 108.800 0.253 0.000 2.642 651 G HA2 0.584 4.545 3.960 0.003 0.000 0.293 651 G HA3 0.584 4.545 3.960 0.003 0.000 0.293 651 G C -1.683 173.356 174.900 0.231 0.000 1.341 651 G CA -0.756 44.474 45.100 0.217 0.000 0.916 651 G HN 0.103 nan 8.290 nan 0.000 0.474 652 I N 0.931 121.673 120.570 0.286 0.000 2.418 652 I HA 0.216 4.388 4.170 0.003 0.000 0.287 652 I C 0.061 176.339 176.117 0.268 0.000 1.008 652 I CA -0.947 60.499 61.300 0.243 0.000 1.104 652 I CB 2.275 40.363 38.000 0.148 0.000 1.264 652 I HN 0.135 nan 8.210 nan 0.000 0.438 653 V N 5.380 125.441 119.914 0.246 0.000 2.506 653 V HA -0.073 4.049 4.120 0.003 0.000 0.296 653 V C 0.930 177.017 176.094 -0.011 0.000 1.004 653 V CA 0.897 63.191 62.300 -0.010 0.000 1.150 653 V CB 0.556 32.404 31.823 0.042 0.000 0.911 653 V HN 0.985 nan 8.190 nan 0.000 0.476 654 S N 5.202 120.782 115.700 -0.199 0.000 3.148 654 S HA 0.322 4.793 4.470 0.003 0.000 0.246 654 S C 0.020 174.375 174.600 -0.407 0.000 1.041 654 S CA 0.080 58.231 58.200 -0.082 0.000 0.813 654 S CB 0.563 63.793 63.200 0.050 0.000 0.813 654 S HN 0.886 nan 8.310 nan 0.000 0.546 655 W N -0.164 120.688 121.300 -0.746 0.000 2.923 655 W HA 0.624 5.285 4.660 0.002 0.000 0.373 655 W C -0.388 175.831 176.519 -0.500 0.000 1.205 655 W CA -0.459 56.383 57.345 -0.838 0.000 1.180 655 W CB 0.246 28.811 29.460 -1.491 0.000 1.477 655 W HN 0.671 nan 8.180 nan 0.000 0.581 656 G N 0.157 108.852 108.800 -0.174 0.000 2.321 656 G HA2 0.340 4.302 3.960 0.003 0.000 0.298 656 G HA3 0.340 4.302 3.960 0.003 0.000 0.298 656 G C -1.646 173.314 174.900 0.100 0.000 1.385 656 G CA -0.470 44.517 45.100 -0.188 0.000 0.856 656 G HN 0.646 nan 8.290 nan 0.000 0.584 657 S N -0.587 115.229 115.700 0.193 0.000 2.579 657 S HA 0.319 4.791 4.470 0.003 0.000 0.275 657 S C 2.097 176.754 174.600 0.095 0.000 1.345 657 S CA 0.472 58.796 58.200 0.206 0.000 1.031 657 S CB 0.444 63.756 63.200 0.187 0.000 0.892 657 S HN 0.860 nan 8.310 nan 0.000 0.529 658 M N 3.231 122.883 119.600 0.087 0.000 2.236 658 M HA 0.093 4.574 4.480 0.003 0.000 0.266 658 M C 0.893 177.211 176.300 0.030 0.000 1.070 658 M CA 1.341 56.670 55.300 0.048 0.000 1.137 658 M CB -1.500 31.126 32.600 0.043 0.000 1.378 658 M HN 0.572 nan 8.290 nan 0.000 0.426 659 N N 1.712 120.431 118.700 0.031 0.000 2.434 659 N HA 0.313 5.054 4.740 0.003 0.000 0.273 659 N C 0.223 175.730 175.510 -0.005 0.000 1.210 659 N CA -0.012 53.045 53.050 0.011 0.000 0.992 659 N CB -1.052 37.440 38.487 0.008 0.000 1.355 659 N HN 0.507 nan 8.380 nan 0.000 0.495 663 A N -0.439 122.316 122.820 -0.108 0.000 2.492 663 A HA 0.604 4.926 4.320 0.003 0.000 0.254 663 A C 1.595 179.024 177.584 -0.259 0.000 1.091 663 A CA 1.474 53.427 52.037 -0.141 0.000 0.768 663 A CB -0.923 18.038 19.000 -0.066 0.000 1.028 663 A HN 2.617 nan 8.150 nan 0.000 0.498 664 G N 1.514 110.032 108.800 -0.470 0.000 2.175 664 G HA2 -0.206 3.756 3.960 0.003 0.000 0.244 664 G HA3 -0.206 3.756 3.960 0.003 0.000 0.244 664 G C 0.062 174.420 174.900 -0.903 0.000 0.982 664 G CA 0.497 45.230 45.100 -0.612 0.000 0.641 664 G HN 0.901 nan 8.290 nan 0.000 0.527 665 Q N 0.172 119.456 119.800 -0.860 0.000 2.558 665 Q HA 0.560 4.901 4.340 0.003 0.000 0.252 665 Q C -0.805 174.938 176.000 -0.428 0.000 1.015 665 Q CA -0.600 54.857 55.803 -0.577 0.000 0.720 665 Q CB 0.765 29.349 28.738 -0.256 0.000 1.215 665 Q HN 0.518 nan 8.270 nan 0.000 0.500 666 Y N -0.667 119.623 120.300 -0.017 0.000 2.488 666 Y HA 0.679 5.231 4.550 0.003 0.000 0.325 666 Y C 1.167 177.076 175.900 0.014 0.000 1.204 666 Y CA -1.258 56.859 58.100 0.028 0.000 1.229 666 Y CB 0.785 39.270 38.460 0.042 0.000 1.274 666 Y HN 0.440 nan 8.280 nan 0.000 0.493 667 G N 0.247 109.135 108.800 0.146 0.000 2.467 667 G HA2 0.459 4.421 3.960 0.003 0.000 0.257 667 G HA3 0.459 4.421 3.960 0.003 0.000 0.257 667 G C -1.160 173.578 174.900 -0.269 0.000 1.227 667 G CA -0.455 44.561 45.100 -0.140 0.000 0.835 667 G HN 0.451 nan 8.290 nan 0.000 0.556 668 V N 1.724 121.156 119.914 -0.804 0.000 2.495 668 V HA 0.503 4.624 4.120 0.003 0.000 0.298 668 V C -1.073 174.562 176.094 -0.766 0.000 1.031 668 V CA -0.768 61.057 62.300 -0.792 0.000 0.871 668 V CB 1.064 31.926 31.823 -1.602 0.000 0.988 668 V HN 0.639 nan 8.190 nan 0.000 0.432 669 Y N 0.486 120.688 120.300 -0.163 0.000 2.462 669 Y HA 0.492 5.044 4.550 0.003 0.000 0.346 669 Y C 0.753 176.692 175.900 0.064 0.000 0.976 669 Y CA -0.931 57.154 58.100 -0.025 0.000 1.044 669 Y CB 1.870 40.346 38.460 0.027 0.000 1.230 669 Y HN 0.546 nan 8.280 nan 0.000 0.455 670 T N 2.859 117.553 114.554 0.233 0.000 2.853 670 T HA 0.025 4.377 4.350 0.003 0.000 0.298 670 T C 0.139 174.985 174.700 0.244 0.000 0.978 670 T CA -0.289 61.937 62.100 0.211 0.000 1.152 670 T CB 0.029 68.956 68.868 0.098 0.000 0.914 670 T HN 0.378 nan 8.240 nan 0.000 0.539 671 K N 4.071 124.630 120.400 0.265 0.000 2.228 671 K HA 0.154 4.475 4.320 0.003 0.000 0.284 671 K C 1.131 177.902 176.600 0.285 0.000 1.088 671 K CA -0.336 56.078 56.287 0.211 0.000 0.941 671 K CB -0.077 32.489 32.500 0.111 0.000 1.158 671 K HN 0.391 nan 8.250 nan 0.000 0.438 672 V N 5.111 125.179 119.914 0.256 0.000 2.392 672 V HA -0.288 3.834 4.120 0.003 0.000 0.249 672 V C 1.974 178.217 176.094 0.248 0.000 1.059 672 V CA 1.725 64.197 62.300 0.287 0.000 1.051 672 V CB -0.461 31.494 31.823 0.220 0.000 0.658 672 V HN 0.812 nan 8.190 nan 0.000 0.455 673 I N 0.577 121.229 120.570 0.137 0.000 2.454 673 I HA -0.223 3.949 4.170 0.003 0.000 0.254 673 I C 2.007 178.123 176.117 -0.002 0.000 1.156 673 I CA 1.256 62.589 61.300 0.056 0.000 1.433 673 I CB -0.134 37.867 38.000 0.002 0.000 1.082 673 I HN 0.374 nan 8.210 nan 0.000 0.432 674 N N -0.028 118.624 118.700 -0.081 0.000 2.512 674 N HA -0.126 4.615 4.740 0.003 0.000 0.183 674 N C 0.467 175.708 175.510 -0.449 0.000 1.073 674 N CA 1.074 53.932 53.050 -0.319 0.000 0.911 674 N CB -0.123 38.049 38.487 -0.525 0.000 0.964 674 N HN 0.497 nan 8.380 nan 0.000 0.447 675 Y N -0.683 119.665 120.300 0.080 0.000 2.612 675 Y HA 0.296 4.848 4.550 0.004 0.000 0.250 675 Y C 1.446 177.487 175.900 0.235 0.000 1.175 675 Y CA -0.523 57.676 58.100 0.165 0.000 1.205 675 Y CB 0.431 38.962 38.460 0.117 0.000 1.201 675 Y HN -0.079 nan 8.280 nan 0.000 0.532 676 I N 1.350 122.054 120.570 0.224 0.000 2.226 676 I HA -0.144 4.028 4.170 0.003 0.000 0.245 676 I C -0.544 175.661 176.117 0.146 0.000 1.100 676 I CA 1.125 62.523 61.300 0.163 0.000 1.374 676 I CB -1.966 36.081 38.000 0.078 0.000 1.057 676 I HN 0.128 nan 8.210 nan 0.000 0.413 677 P HA -0.183 nan 4.420 nan 0.000 0.218 677 P C 1.707 179.106 177.300 0.165 0.000 1.149 677 P CA 1.194 64.363 63.100 0.115 0.000 0.817 677 P CB -0.217 31.545 31.700 0.103 0.000 0.785 678 W N 0.425 121.792 121.300 0.112 0.000 2.363 678 W HA -0.102 4.559 4.660 0.002 0.000 0.296 678 W C 1.913 178.468 176.519 0.060 0.000 1.212 678 W CA 1.301 58.731 57.345 0.142 0.000 1.260 678 W CB -0.671 28.991 29.460 0.337 0.000 1.131 678 W HN -0.207 nan 8.180 nan 0.000 0.530 679 I N 0.225 120.891 120.570 0.160 0.000 2.233 679 I HA -0.246 3.926 4.170 0.003 0.000 0.243 679 I C 2.356 178.314 176.117 -0.264 0.000 1.093 679 I CA 1.567 62.799 61.300 -0.114 0.000 1.380 679 I CB -0.686 37.376 38.000 0.104 0.000 1.067 679 I HN -0.048 nan 8.210 nan 0.000 0.413 680 E N 0.748 120.877 120.200 -0.118 0.000 2.130 680 E HA -0.283 4.068 4.350 0.003 0.000 0.196 680 E C 1.897 178.379 176.600 -0.196 0.000 0.998 680 E CA 1.337 57.659 56.400 -0.129 0.000 0.806 680 E CB -0.336 29.337 29.700 -0.045 0.000 0.738 680 E HN 0.484 nan 8.360 nan 0.000 0.459 681 N N 0.695 119.271 118.700 -0.207 0.000 2.244 681 N HA -0.136 4.606 4.740 0.003 0.000 0.183 681 N C 1.842 177.167 175.510 -0.307 0.000 1.016 681 N CA 0.711 53.633 53.050 -0.213 0.000 0.866 681 N CB 0.100 38.484 38.487 -0.171 0.000 0.980 681 N HN 0.137 nan 8.380 nan 0.000 0.430 682 I N 0.587 120.857 120.570 -0.501 0.000 2.400 682 I HA -0.095 4.077 4.170 0.003 0.000 0.248 682 I C 2.062 177.896 176.117 -0.471 0.000 1.109 682 I CA 0.506 61.447 61.300 -0.598 0.000 1.425 682 I CB 0.038 37.433 38.000 -1.008 0.000 1.094 682 I HN 0.061 nan 8.210 nan 0.000 0.425 683 I N 0.273 120.452 120.570 -0.653 0.000 2.614 683 I HA -0.226 3.946 4.170 0.003 0.000 0.258 683 I C 2.489 178.479 176.117 -0.212 0.000 1.189 683 I CA 1.225 62.129 61.300 -0.659 0.000 1.462 683 I CB -0.189 37.279 38.000 -0.887 0.000 1.092 683 I HN 0.285 nan 8.210 nan 0.000 0.442 684 S N -0.678 114.911 115.700 -0.185 0.000 2.489 684 S HA -0.164 4.308 4.470 0.003 0.000 0.228 684 S C 1.472 176.025 174.600 -0.078 0.000 0.995 684 S CA 0.977 59.111 58.200 -0.111 0.000 0.934 684 S CB -0.231 62.902 63.200 -0.112 0.000 0.771 684 S HN 0.420 nan 8.310 nan 0.000 0.522 685 D N -0.314 120.040 120.400 -0.077 0.000 2.319 685 D HA 0.315 4.956 4.640 0.003 0.000 0.230 685 D C -0.364 175.670 176.300 -0.443 0.000 1.094 685 D CA -0.024 53.837 54.000 -0.232 0.000 0.856 685 D CB 0.004 40.627 40.800 -0.296 0.000 0.915 685 D HN 0.396 nan 8.370 nan 0.000 0.517 686 F N 0.000 119.975 119.950 0.042 0.000 2.286 686 F HA 0.000 4.529 4.527 0.004 0.000 0.279 686 F CA 0.000 58.067 58.000 0.111 0.000 1.383 686 F CB 0.000 39.168 39.000 0.280 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574