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 1jxe_1_A DATA FIRST_RESID 293 DATA SEQUENCE ALEEAPWPPP EGAFVGFVLS RKEPMWADLL ALAAARGGRV HRAPEPYKAL DATA SEQUENCE RDLKEARGLL AKDLSVLALR EGLGLPPGDD PMLLAYLLDP SNTTPEGVAR DATA SEQUENCE RYGGEWTEEA GERAALSERL FANLWGRLEG EERLLWLYRE VERPLSAVLA DATA SEQUENCE HMEATGVRLD VAYLRALSLE VAEEIARLEA EVFRLAGHPF NLNSRDQLER DATA SEQUENCE VLFDELGLXX XXXXXXXXXX XXXAAVLEAL REAHPIVEKI LQYRELTKLK DATA SEQUENCE STYIDPLPDL IHPRTGRLHT RFNQTATATG RLSSSDPNLQ NIPVRTPLGQ DATA SEQUENCE RIRRAFIAEE GWLLVALDYS QIELRVLAHL SGDENLIRVF QEGRDIHTET DATA SEQUENCE ASWMFGVPRE AVDPLMRRAA KTINFGVLYG MSAHRLSQEL AIPYEEAQAF DATA SEQUENCE IERYFQSFPK VRAWIEKTLE EGRRRGYVET LFGRRRYVPD LEARVKSVRE DATA SEQUENCE AAERMAFNMP VQGTAADLMK LAMVKLFPRL EEMGARMLLQ VHDELVLEAP DATA SEQUENCE KERAEAVARL AKEVMEGVYP LAVPLEVEVG IGEDWLSAKE 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 293 A HA 0.000 nan 4.320 nan 0.000 0.244 293 A C 0.000 177.582 177.584 -0.004 0.000 1.274 293 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 293 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 294 L N 0.303 121.523 121.223 -0.006 0.000 2.286 294 L HA 0.586 4.934 4.340 0.013 0.000 0.265 294 L C 0.231 177.090 176.870 -0.018 0.000 1.012 294 L CA -0.339 54.497 54.840 -0.008 0.000 0.818 294 L CB 1.514 43.572 42.059 -0.003 0.000 1.337 294 L HN 0.765 nan 8.230 nan 0.000 0.438 295 E N 1.280 121.464 120.200 -0.027 0.000 2.223 295 E HA 0.148 4.506 4.350 0.013 0.000 0.282 295 E C -0.785 175.771 176.600 -0.074 0.000 1.046 295 E CA -0.492 55.883 56.400 -0.042 0.000 0.857 295 E CB 0.690 30.367 29.700 -0.039 0.000 1.055 295 E HN 0.309 nan 8.360 nan 0.000 0.409 296 E N 1.317 121.479 120.200 -0.063 0.000 2.398 296 E HA 0.301 4.659 4.350 0.013 0.000 0.263 296 E C -0.644 175.883 176.600 -0.122 0.000 1.046 296 E CA 0.025 56.378 56.400 -0.078 0.000 0.908 296 E CB 1.430 31.109 29.700 -0.036 0.000 0.963 296 E HN 0.509 nan 8.360 nan 0.000 0.431 297 A N 3.849 126.553 122.820 -0.194 0.000 2.547 297 A HA 0.575 4.903 4.320 0.013 0.000 0.297 297 A C -2.660 174.889 177.584 -0.058 0.000 1.056 297 A CA -1.478 50.431 52.037 -0.213 0.000 0.688 297 A CB 1.419 20.123 19.000 -0.494 0.000 1.282 297 A HN 0.288 nan 8.150 nan 0.000 0.400 298 P HA 0.076 nan 4.420 nan 0.000 0.270 298 P C -0.345 177.155 177.300 0.333 0.000 1.223 298 P CA -0.190 63.018 63.100 0.180 0.000 0.785 298 P CB 0.479 32.253 31.700 0.123 0.000 0.923 299 W N 3.383 124.761 121.300 0.129 0.000 2.251 299 W HA 0.274 4.943 4.660 0.015 0.000 0.329 299 W C -2.298 174.252 176.519 0.051 0.000 1.234 299 W CA -1.355 56.050 57.345 0.101 0.000 1.228 299 W CB 0.492 29.985 29.460 0.056 0.000 1.135 299 W HN 0.354 nan 8.180 nan 0.000 0.576 300 P HA 0.459 nan 4.420 nan 0.000 0.283 300 P C -2.576 174.187 177.300 -0.894 0.000 1.271 300 P CA -1.269 61.078 63.100 -1.255 0.000 0.841 300 P CB 1.032 32.213 31.700 -0.865 0.000 1.122 301 P HA 0.431 nan 4.420 nan 0.000 0.283 301 P C -2.660 174.278 177.300 -0.604 0.000 1.271 301 P CA -1.929 60.498 63.100 -1.121 0.000 0.841 301 P CB -0.357 30.595 31.700 -1.246 0.000 1.122 302 P HA 0.131 nan 4.420 nan 0.000 0.272 302 P C -0.197 176.950 177.300 -0.255 0.000 1.230 302 P CA -0.214 62.734 63.100 -0.253 0.000 0.788 302 P CB 0.208 31.812 31.700 -0.161 0.000 0.949 303 E N 0.530 120.607 120.200 -0.205 0.000 2.413 303 E HA 0.305 4.663 4.350 0.013 0.000 0.263 303 E C 0.585 177.061 176.600 -0.206 0.000 1.015 303 E CA -0.161 56.119 56.400 -0.201 0.000 0.916 303 E CB -0.300 29.305 29.700 -0.159 0.000 0.947 303 E HN 0.722 nan 8.360 nan 0.000 0.440 304 G N 1.336 109.983 108.800 -0.255 0.000 2.184 304 G HA2 -0.191 3.777 3.960 0.013 0.000 0.206 304 G HA3 -0.191 3.777 3.960 0.013 0.000 0.206 304 G C 0.235 174.884 174.900 -0.418 0.000 0.995 304 G CA -0.187 44.720 45.100 -0.322 0.000 0.651 304 G HN 0.951 nan 8.290 nan 0.000 0.511 305 A N 0.033 122.660 122.820 -0.321 0.000 2.371 305 A HA 0.734 5.062 4.320 0.013 0.000 0.257 305 A C -0.090 177.321 177.584 -0.288 0.000 1.089 305 A CA -0.193 51.709 52.037 -0.225 0.000 0.794 305 A CB 0.243 19.139 19.000 -0.172 0.000 1.029 305 A HN 0.606 nan 8.150 nan 0.000 0.488 306 F N 1.455 121.379 119.950 -0.043 0.000 2.410 306 F HA 0.397 4.931 4.527 0.012 0.000 0.348 306 F C 0.478 176.312 175.800 0.056 0.000 1.106 306 F CA -0.066 57.927 58.000 -0.011 0.000 1.163 306 F CB 1.273 40.269 39.000 -0.006 0.000 1.129 306 F HN 0.259 nan 8.300 nan 0.000 0.516 307 V N 2.547 122.599 119.914 0.230 0.000 2.567 307 V HA 0.744 4.872 4.120 0.013 0.000 0.289 307 V C 0.424 176.699 176.094 0.303 0.000 1.049 307 V CA -0.684 61.768 62.300 0.253 0.000 0.969 307 V CB 1.268 33.225 31.823 0.224 0.000 0.995 307 V HN 0.901 nan 8.190 nan 0.000 0.471 308 G N 3.188 112.149 108.800 0.268 0.000 2.542 308 G HA2 0.825 4.793 3.960 0.013 0.000 0.311 308 G HA3 0.825 4.793 3.960 0.013 0.000 0.311 308 G C -1.343 173.684 174.900 0.211 0.000 1.298 308 G CA -0.503 44.689 45.100 0.154 0.000 0.973 308 G HN 0.768 nan 8.290 nan 0.000 0.487 309 F N -0.313 119.646 119.950 0.016 0.000 2.686 309 F HA 0.809 5.343 4.527 0.013 0.000 0.311 309 F C -1.383 174.395 175.800 -0.038 0.000 1.128 309 F CA -1.578 56.409 58.000 -0.022 0.000 0.946 309 F CB 1.712 40.702 39.000 -0.016 0.000 1.336 309 F HN 0.426 nan 8.300 nan 0.000 0.457 310 V N 2.975 122.963 119.914 0.124 0.000 2.577 310 V HA 0.521 4.649 4.120 0.013 0.000 0.303 310 V C -0.437 175.731 176.094 0.123 0.000 1.042 310 V CA -0.679 61.639 62.300 0.030 0.000 0.872 310 V CB 1.725 33.517 31.823 -0.051 0.000 0.998 310 V HN 0.786 nan 8.190 nan 0.000 0.423 311 L N 2.895 124.203 121.223 0.142 0.000 2.352 311 L HA 0.493 4.841 4.340 0.013 0.000 0.269 311 L C 1.407 178.328 176.870 0.085 0.000 1.034 311 L CA -0.377 54.542 54.840 0.132 0.000 0.806 311 L CB 2.053 44.218 42.059 0.178 0.000 1.244 311 L HN 0.785 nan 8.230 nan 0.000 0.447 312 S N 0.031 115.781 115.700 0.083 0.000 2.528 312 S HA 0.114 4.592 4.470 0.013 0.000 0.219 312 S C 0.605 175.249 174.600 0.074 0.000 0.985 312 S CA -0.051 58.191 58.200 0.070 0.000 0.914 312 S CB 0.195 63.441 63.200 0.076 0.000 0.776 312 S HN 0.690 nan 8.310 nan 0.000 0.526 313 R N -0.271 120.284 120.500 0.092 0.000 2.710 313 R HA 0.407 4.755 4.340 0.013 0.000 0.270 313 R C -0.167 176.194 176.300 0.101 0.000 1.021 313 R CA -0.666 55.487 56.100 0.088 0.000 0.889 313 R CB 0.923 31.287 30.300 0.107 0.000 1.243 313 R HN -0.047 nan 8.270 nan 0.000 0.464 314 K N 0.602 121.051 120.400 0.082 0.000 2.211 314 K HA -0.057 4.271 4.320 0.013 0.000 0.203 314 K C -0.381 176.280 176.600 0.102 0.000 1.050 314 K CA 1.128 57.469 56.287 0.089 0.000 0.945 314 K CB 0.134 32.671 32.500 0.061 0.000 0.732 314 K HN 0.380 nan 8.250 nan 0.000 0.451 315 E N 0.800 121.066 120.200 0.111 0.000 2.052 315 E HA 0.052 4.410 4.350 0.013 0.000 0.283 315 E C -2.010 174.688 176.600 0.165 0.000 1.071 315 E CA -1.917 54.573 56.400 0.149 0.000 0.851 315 E CB 1.125 30.947 29.700 0.204 0.000 1.066 315 E HN -0.084 nan 8.360 nan 0.000 0.396 316 P HA -0.231 nan 4.420 nan 0.000 0.216 316 P C 1.031 178.319 177.300 -0.020 0.000 1.154 316 P CA 1.292 64.418 63.100 0.043 0.000 0.865 316 P CB 0.171 31.877 31.700 0.008 0.000 0.789 317 M N -3.676 115.878 119.600 -0.076 0.000 2.557 317 M HA -0.067 4.421 4.480 0.013 0.000 0.259 317 M C 0.967 177.021 176.300 -0.410 0.000 1.086 317 M CA 1.347 56.423 55.300 -0.373 0.000 1.096 317 M CB -1.109 31.105 32.600 -0.643 0.000 1.424 317 M HN 0.126 nan 8.290 nan 0.000 0.488 318 W N -0.601 120.665 121.300 -0.057 0.000 2.865 318 W HA 0.408 5.075 4.660 0.013 0.000 0.300 318 W C 1.090 177.645 176.519 0.061 0.000 1.096 318 W CA -0.160 57.222 57.345 0.062 0.000 1.524 318 W CB -0.006 29.497 29.460 0.072 0.000 0.991 318 W HN -0.042 nan 8.180 nan 0.000 0.571 319 A N 0.846 123.806 122.820 0.233 0.000 2.346 319 A HA 0.304 4.632 4.320 0.013 0.000 0.252 319 A C -0.455 177.217 177.584 0.147 0.000 1.089 319 A CA 0.230 52.368 52.037 0.169 0.000 0.797 319 A CB 0.146 19.226 19.000 0.134 0.000 1.047 319 A HN 0.002 nan 8.150 nan 0.000 0.494 320 D N 0.284 120.767 120.400 0.139 0.000 2.278 320 D HA 0.370 5.018 4.640 0.013 0.000 0.245 320 D C -1.116 175.244 176.300 0.100 0.000 1.052 320 D CA -0.444 53.660 54.000 0.173 0.000 0.834 320 D CB 1.342 42.234 40.800 0.153 0.000 1.194 320 D HN 0.269 nan 8.370 nan 0.000 0.481 321 L N 5.475 126.703 121.223 0.007 0.000 2.515 321 L HA 0.158 4.506 4.340 0.013 0.000 0.281 321 L C 0.646 177.446 176.870 -0.117 0.000 1.131 321 L CA 0.310 55.032 54.840 -0.196 0.000 0.905 321 L CB -0.125 41.554 42.059 -0.633 0.000 1.246 321 L HN 0.524 nan 8.230 nan 0.000 0.463 322 L N 4.388 125.592 121.223 -0.032 0.000 2.127 322 L HA 0.287 4.635 4.340 0.013 0.000 0.203 322 L C 0.950 177.792 176.870 -0.047 0.000 1.080 322 L CA 0.717 55.547 54.840 -0.016 0.000 0.768 322 L CB -0.432 41.630 42.059 0.004 0.000 0.924 322 L HN 0.752 nan 8.230 nan 0.000 0.444 323 A N -0.075 122.717 122.820 -0.047 0.000 2.515 323 A HA 0.703 5.031 4.320 0.013 0.000 0.298 323 A C -1.730 175.829 177.584 -0.043 0.000 1.059 323 A CA -0.325 51.676 52.037 -0.060 0.000 0.698 323 A CB 2.277 21.249 19.000 -0.046 0.000 1.289 323 A HN -0.002 nan 8.150 nan 0.000 0.404 324 L N 0.836 122.008 121.223 -0.085 0.000 2.455 324 L HA 0.929 5.277 4.340 0.013 0.000 0.264 324 L C -0.381 176.466 176.870 -0.039 0.000 0.968 324 L CA 0.272 55.078 54.840 -0.056 0.000 0.827 324 L CB 1.759 43.704 42.059 -0.191 0.000 1.317 324 L HN 1.697 nan 8.230 nan 0.000 0.407 325 A N 3.175 126.071 122.820 0.127 0.000 2.602 325 A HA 1.053 5.381 4.320 0.013 0.000 0.290 325 A C -1.677 176.124 177.584 0.361 0.000 1.114 325 A CA -0.093 52.098 52.037 0.257 0.000 0.683 325 A CB 1.636 20.730 19.000 0.156 0.000 1.281 325 A HN 1.590 nan 8.150 nan 0.000 0.416 326 A N -0.533 122.532 122.820 0.407 0.000 2.515 326 A HA 0.965 5.293 4.320 0.013 0.000 0.298 326 A C -0.465 177.288 177.584 0.282 0.000 1.059 326 A CA 0.047 52.254 52.037 0.283 0.000 0.698 326 A CB 1.420 20.498 19.000 0.130 0.000 1.289 326 A HN 2.557 nan 8.150 nan 0.000 0.404 327 A N 1.124 124.087 122.820 0.238 0.000 2.414 327 A HA 0.964 5.292 4.320 0.013 0.000 0.306 327 A C -0.341 177.383 177.584 0.234 0.000 1.054 327 A CA -0.614 51.562 52.037 0.232 0.000 0.724 327 A CB 1.446 20.551 19.000 0.175 0.000 1.267 327 A HN 1.245 nan 8.150 nan 0.000 0.418 328 R N 1.143 121.763 120.500 0.198 0.000 2.644 328 R HA 0.507 4.855 4.340 0.013 0.000 0.257 328 R C 0.426 176.800 176.300 0.124 0.000 1.082 328 R CA 0.478 56.676 56.100 0.163 0.000 0.927 328 R CB 1.179 31.533 30.300 0.091 0.000 1.258 328 R HN 2.578 nan 8.270 nan 0.000 0.459 329 G N 1.501 110.360 108.800 0.098 0.000 2.566 329 G HA2 -0.316 3.652 3.960 0.013 0.000 0.280 329 G HA3 -0.316 3.652 3.960 0.013 0.000 0.280 329 G C 0.441 175.376 174.900 0.057 0.000 1.225 329 G CA 0.103 45.243 45.100 0.067 0.000 0.966 329 G HN 1.024 nan 8.290 nan 0.000 0.560 330 G N -0.032 108.791 108.800 0.038 0.000 3.609 330 G HA2 0.531 4.499 3.960 0.013 0.000 0.280 330 G HA3 0.531 4.499 3.960 0.013 0.000 0.280 330 G C 0.600 175.506 174.900 0.010 0.000 1.155 330 G CA 0.457 45.572 45.100 0.024 0.000 0.876 330 G HN 0.673 nan 8.290 nan 0.000 0.535 331 R N -1.013 119.496 120.500 0.016 0.000 2.828 331 R HA 0.734 5.082 4.340 0.013 0.000 0.264 331 R C -1.291 174.988 176.300 -0.034 0.000 1.022 331 R CA -0.757 55.315 56.100 -0.048 0.000 1.021 331 R CB 2.560 32.797 30.300 -0.105 0.000 1.163 331 R HN -0.018 nan 8.270 nan 0.000 0.494 332 V N 1.540 121.373 119.914 -0.136 0.000 2.709 332 V HA 0.335 4.463 4.120 0.013 0.000 0.308 332 V C -0.782 175.214 176.094 -0.164 0.000 1.062 332 V CA -0.815 61.466 62.300 -0.031 0.000 0.901 332 V CB 1.969 33.798 31.823 0.010 0.000 1.003 332 V HN 0.718 nan 8.190 nan 0.000 0.425 333 H N 4.207 123.358 119.070 0.134 0.000 2.646 333 H HA 0.507 5.070 4.556 0.013 0.000 0.328 333 H C -0.647 174.895 175.328 0.357 0.000 0.998 333 H CA -0.685 55.496 56.048 0.221 0.000 1.225 333 H CB 1.895 31.753 29.762 0.159 0.000 1.457 333 H HN 0.470 nan 8.280 nan 0.000 0.505 334 R N 1.641 122.346 120.500 0.342 0.000 2.294 334 R HA 0.490 4.838 4.340 0.013 0.000 0.319 334 R C -0.174 176.182 176.300 0.093 0.000 0.984 334 R CA -0.766 55.445 56.100 0.186 0.000 0.861 334 R CB 1.702 32.047 30.300 0.074 0.000 1.104 334 R HN 0.568 nan 8.270 nan 0.000 0.451 335 A N 4.981 127.644 122.820 -0.262 0.000 2.450 335 A HA 0.224 4.552 4.320 0.013 0.000 0.255 335 A C -1.203 176.175 177.584 -0.344 0.000 1.096 335 A CA -1.190 50.425 52.037 -0.704 0.000 0.778 335 A CB 0.150 18.385 19.000 -1.275 0.000 1.031 335 A HN 0.610 nan 8.150 nan 0.000 0.494 336 P HA -0.078 nan 4.420 nan 0.000 0.215 336 P C 0.187 177.406 177.300 -0.135 0.000 1.157 336 P CA 1.091 64.115 63.100 -0.127 0.000 0.859 336 P CB 0.362 32.022 31.700 -0.066 0.000 0.786 337 E N -0.602 119.494 120.200 -0.173 0.000 2.267 337 E HA 0.232 4.590 4.350 0.013 0.000 0.248 337 E C -2.095 174.403 176.600 -0.171 0.000 0.899 337 E CA -2.786 53.547 56.400 -0.113 0.000 0.764 337 E CB 1.642 31.313 29.700 -0.049 0.000 1.227 337 E HN -0.161 nan 8.360 nan 0.000 0.421 338 P HA -0.235 nan 4.420 nan 0.000 0.214 338 P C 0.836 177.978 177.300 -0.263 0.000 1.164 338 P CA 1.690 64.620 63.100 -0.282 0.000 0.942 338 P CB -0.046 31.481 31.700 -0.289 0.000 0.791 339 Y N -0.117 120.116 120.300 -0.113 0.000 2.040 339 Y HA -0.255 4.303 4.550 0.014 0.000 0.275 339 Y C 2.409 178.263 175.900 -0.077 0.000 1.171 339 Y CA 1.751 59.799 58.100 -0.086 0.000 1.123 339 Y CB -0.986 37.435 38.460 -0.066 0.000 0.963 339 Y HN -0.070 nan 8.280 nan 0.000 0.493 340 K N -0.280 120.168 120.400 0.081 0.000 2.097 340 K HA -0.176 4.152 4.320 0.013 0.000 0.206 340 K C 2.392 179.001 176.600 0.014 0.000 1.049 340 K CA 0.980 57.290 56.287 0.039 0.000 0.933 340 K CB -0.480 32.033 32.500 0.023 0.000 0.717 340 K HN 0.320 nan 8.250 nan 0.000 0.442 341 A N 1.895 124.657 122.820 -0.098 0.000 1.958 341 A HA -0.206 4.122 4.320 0.013 0.000 0.221 341 A C 2.128 179.779 177.584 0.113 0.000 1.178 341 A CA 1.456 53.401 52.037 -0.154 0.000 0.642 341 A CB -0.812 17.762 19.000 -0.709 0.000 0.816 341 A HN 0.199 nan 8.150 nan 0.000 0.453 342 L N -1.091 120.141 121.223 0.015 0.000 2.043 342 L HA -0.273 4.075 4.340 0.013 0.000 0.212 342 L C 2.744 179.665 176.870 0.085 0.000 1.075 342 L CA 1.885 56.751 54.840 0.044 0.000 0.752 342 L CB -0.565 41.476 42.059 -0.029 0.000 0.891 342 L HN 0.405 nan 8.230 nan 0.000 0.432 343 R N -0.103 120.444 120.500 0.079 0.000 2.249 343 R HA -0.148 4.200 4.340 0.013 0.000 0.230 343 R C 1.347 177.694 176.300 0.079 0.000 1.121 343 R CA 1.035 57.174 56.100 0.065 0.000 0.997 343 R CB -0.364 29.970 30.300 0.056 0.000 0.867 343 R HN 0.487 nan 8.270 nan 0.000 0.465 344 D N 0.343 120.833 120.400 0.151 0.000 2.347 344 D HA 0.030 4.678 4.640 0.013 0.000 0.213 344 D C 0.455 176.760 176.300 0.009 0.000 0.985 344 D CA 0.584 54.645 54.000 0.102 0.000 0.879 344 D CB 0.304 41.230 40.800 0.211 0.000 0.919 344 D HN 0.154 nan 8.370 nan 0.000 0.526 345 L N 0.898 122.149 121.223 0.048 0.000 2.334 345 L HA 0.251 4.599 4.340 0.013 0.000 0.277 345 L C 1.450 178.299 176.870 -0.035 0.000 1.075 345 L CA -0.292 54.538 54.840 -0.016 0.000 0.804 345 L CB 2.011 44.088 42.059 0.029 0.000 1.174 345 L HN -0.292 nan 8.230 nan 0.000 0.438 346 K N 1.661 122.020 120.400 -0.068 0.000 2.353 346 K HA 0.176 4.504 4.320 0.013 0.000 0.195 346 K C -0.040 176.520 176.600 -0.067 0.000 1.031 346 K CA 0.261 56.510 56.287 -0.062 0.000 1.079 346 K CB 0.680 33.136 32.500 -0.073 0.000 0.857 346 K HN 0.657 nan 8.250 nan 0.000 0.535 347 E N -0.093 120.058 120.200 -0.080 0.000 2.397 347 E HA 0.242 4.600 4.350 0.013 0.000 0.293 347 E C -1.937 174.611 176.600 -0.086 0.000 0.930 347 E CA -0.548 55.800 56.400 -0.086 0.000 0.793 347 E CB 1.614 31.247 29.700 -0.112 0.000 1.259 347 E HN 0.163 nan 8.360 nan 0.000 0.406 348 A N 4.906 127.686 122.820 -0.068 0.000 2.437 348 A HA 0.351 4.679 4.320 0.013 0.000 0.303 348 A C -0.052 177.510 177.584 -0.037 0.000 1.324 348 A CA -0.171 51.839 52.037 -0.045 0.000 0.983 348 A CB -0.021 18.943 19.000 -0.061 0.000 1.142 348 A HN 0.528 nan 8.150 nan 0.000 0.541 349 R N 2.967 123.433 120.500 -0.057 0.000 2.337 349 R HA 0.583 4.931 4.340 0.013 0.000 0.319 349 R C 0.144 176.480 176.300 0.061 0.000 0.954 349 R CA 0.617 56.657 56.100 -0.100 0.000 0.840 349 R CB 0.857 30.945 30.300 -0.353 0.000 1.164 349 R HN 1.220 nan 8.270 nan 0.000 0.472 350 G N 2.661 111.576 108.800 0.191 0.000 2.356 350 G HA2 0.040 4.008 3.960 0.013 0.000 0.288 350 G HA3 0.040 4.008 3.960 0.013 0.000 0.288 350 G C -1.358 173.710 174.900 0.280 0.000 1.302 350 G CA -1.134 44.160 45.100 0.323 0.000 0.887 350 G HN 0.480 nan 8.290 nan 0.000 0.521 351 L N 1.186 122.569 121.223 0.266 0.000 2.559 351 L HA 0.225 4.573 4.340 0.013 0.000 0.274 351 L C 1.251 178.271 176.870 0.250 0.000 1.205 351 L CA 0.263 55.229 54.840 0.210 0.000 0.907 351 L CB 0.072 42.252 42.059 0.201 0.000 1.153 351 L HN 0.672 nan 8.230 nan 0.000 0.490 352 L N 2.555 123.896 121.223 0.197 0.000 3.717 352 L HA -0.333 4.015 4.340 0.013 0.000 0.411 352 L C 1.707 178.784 176.870 0.345 0.000 1.233 352 L CA 0.267 55.258 54.840 0.253 0.000 0.917 352 L CB -1.721 40.511 42.059 0.289 0.000 1.902 352 L HN 0.912 nan 8.230 nan 0.000 0.894 353 A N 0.338 123.302 122.820 0.239 0.000 1.892 353 A HA -0.271 4.057 4.320 0.013 0.000 0.218 353 A C 2.226 179.837 177.584 0.045 0.000 1.188 353 A CA 2.302 54.427 52.037 0.147 0.000 0.631 353 A CB -0.329 18.728 19.000 0.095 0.000 0.822 353 A HN 0.620 nan 8.150 nan 0.000 0.447 354 K N -0.650 119.776 120.400 0.043 0.000 2.059 354 K HA -0.277 4.051 4.320 0.013 0.000 0.212 354 K C 1.500 178.088 176.600 -0.020 0.000 1.050 354 K CA 2.113 58.398 56.287 -0.003 0.000 0.927 354 K CB -0.395 32.110 32.500 0.008 0.000 0.714 354 K HN 0.414 nan 8.250 nan 0.000 0.447 355 D N 0.820 121.243 120.400 0.038 0.000 2.123 355 D HA -0.188 4.460 4.640 0.013 0.000 0.196 355 D C 1.831 178.045 176.300 -0.145 0.000 0.992 355 D CA 0.886 54.900 54.000 0.023 0.000 0.833 355 D CB -0.210 40.700 40.800 0.184 0.000 0.954 355 D HN 0.169 nan 8.370 nan 0.000 0.455 356 L N 0.627 121.649 121.223 -0.335 0.000 2.056 356 L HA -0.115 4.233 4.340 0.013 0.000 0.207 356 L C 2.119 178.811 176.870 -0.297 0.000 1.078 356 L CA 1.532 56.035 54.840 -0.563 0.000 0.749 356 L CB -0.607 40.970 42.059 -0.804 0.000 0.901 356 L HN -0.128 nan 8.230 nan 0.000 0.433 357 S N -1.036 114.544 115.700 -0.201 0.000 2.383 357 S HA -0.190 4.288 4.470 0.013 0.000 0.229 357 S C 1.976 176.474 174.600 -0.169 0.000 1.030 357 S CA 1.441 59.543 58.200 -0.162 0.000 1.002 357 S CB -0.594 62.527 63.200 -0.132 0.000 0.829 357 S HN 0.358 nan 8.310 nan 0.000 0.467 358 V N 2.095 121.918 119.914 -0.151 0.000 2.237 358 V HA -0.176 3.952 4.120 0.013 0.000 0.245 358 V C 2.217 178.218 176.094 -0.155 0.000 1.046 358 V CA 1.834 64.049 62.300 -0.141 0.000 1.007 358 V CB -0.739 31.027 31.823 -0.095 0.000 0.638 358 V HN 0.425 nan 8.190 nan 0.000 0.445 359 L N 0.134 121.263 121.223 -0.156 0.000 2.013 359 L HA -0.256 4.092 4.340 0.013 0.000 0.212 359 L C 2.538 179.338 176.870 -0.116 0.000 1.073 359 L CA 2.152 56.908 54.840 -0.139 0.000 0.753 359 L CB -0.554 41.410 42.059 -0.158 0.000 0.890 359 L HN 0.346 nan 8.230 nan 0.000 0.432 360 A N -0.217 122.522 122.820 -0.135 0.000 1.908 360 A HA -0.218 4.110 4.320 0.013 0.000 0.218 360 A C 2.171 179.702 177.584 -0.088 0.000 1.181 360 A CA 1.927 53.904 52.037 -0.099 0.000 0.627 360 A CB -0.889 18.044 19.000 -0.112 0.000 0.818 360 A HN 0.523 nan 8.150 nan 0.000 0.445 361 L N -0.443 120.706 121.223 -0.122 0.000 2.046 361 L HA -0.234 4.114 4.340 0.013 0.000 0.208 361 L C 2.808 179.619 176.870 -0.098 0.000 1.077 361 L CA 1.891 56.658 54.840 -0.121 0.000 0.747 361 L CB -0.521 41.429 42.059 -0.181 0.000 0.896 361 L HN 0.630 nan 8.230 nan 0.000 0.432 362 R N -0.082 120.345 120.500 -0.121 0.000 2.189 362 R HA -0.117 4.231 4.340 0.013 0.000 0.223 362 R C 1.252 177.506 176.300 -0.076 0.000 1.092 362 R CA 1.070 57.092 56.100 -0.129 0.000 0.989 362 R CB -0.222 29.947 30.300 -0.219 0.000 0.876 362 R HN 0.245 nan 8.270 nan 0.000 0.457 363 E N 0.346 120.517 120.200 -0.047 0.000 2.437 363 E HA 0.101 4.459 4.350 0.013 0.000 0.189 363 E C 0.738 177.327 176.600 -0.017 0.000 1.054 363 E CA 0.534 56.925 56.400 -0.015 0.000 0.874 363 E CB 0.852 30.577 29.700 0.042 0.000 1.011 363 E HN 0.645 nan 8.360 nan 0.000 0.474 364 G N 1.243 110.026 108.800 -0.027 0.000 2.162 364 G HA2 -0.289 3.679 3.960 0.013 0.000 0.260 364 G HA3 -0.289 3.679 3.960 0.013 0.000 0.260 364 G C 0.227 175.119 174.900 -0.013 0.000 0.976 364 G CA 0.269 45.358 45.100 -0.017 0.000 0.655 364 G HN 0.251 nan 8.290 nan 0.000 0.533 365 L N 0.429 121.639 121.223 -0.021 0.000 2.309 365 L HA 0.650 4.998 4.340 0.013 0.000 0.282 365 L C 1.126 177.976 176.870 -0.032 0.000 1.036 365 L CA -0.387 54.442 54.840 -0.019 0.000 0.806 365 L CB 1.869 43.918 42.059 -0.017 0.000 1.220 365 L HN 0.114 nan 8.230 nan 0.000 0.429 366 G N 3.536 112.327 108.800 -0.016 0.000 3.161 366 G HA2 0.382 4.350 3.960 0.013 0.000 0.293 366 G HA3 0.382 4.350 3.960 0.013 0.000 0.293 366 G C -0.644 174.243 174.900 -0.022 0.000 0.893 366 G CA -0.217 44.877 45.100 -0.011 0.000 1.756 366 G HN 0.331 nan 8.290 nan 0.000 0.549 367 L N 3.612 124.805 121.223 -0.051 0.000 2.270 367 L HA 0.486 4.834 4.340 0.013 0.000 0.286 367 L C -2.247 174.584 176.870 -0.064 0.000 1.059 367 L CA -2.436 52.371 54.840 -0.055 0.000 0.839 367 L CB 1.261 43.279 42.059 -0.070 0.000 1.221 367 L HN 0.060 nan 8.230 nan 0.000 0.431 368 P HA 0.268 nan 4.420 nan 0.000 0.271 368 P C -2.663 174.607 177.300 -0.050 0.000 1.216 368 P CA -1.186 61.895 63.100 -0.033 0.000 0.776 368 P CB 0.079 31.771 31.700 -0.013 0.000 0.881 369 P HA 0.259 nan 4.420 nan 0.000 0.280 369 P C 0.193 177.468 177.300 -0.043 0.000 1.244 369 P CA 0.121 63.196 63.100 -0.041 0.000 0.784 369 P CB 1.009 32.685 31.700 -0.039 0.000 0.913 370 G N 1.539 110.318 108.800 -0.035 0.000 3.135 370 G HA2 0.290 4.258 3.960 0.013 0.000 0.159 370 G HA3 0.290 4.258 3.960 0.013 0.000 0.159 370 G C -0.925 173.981 174.900 0.009 0.000 1.244 370 G CA -0.598 44.471 45.100 -0.051 0.000 0.965 370 G HN 0.327 nan 8.290 nan 0.000 0.599 371 D N 0.389 120.801 120.400 0.020 0.000 2.472 371 D HA 0.383 5.031 4.640 0.013 0.000 0.237 371 D C -0.585 175.865 176.300 0.249 0.000 1.141 371 D CA 0.803 54.934 54.000 0.218 0.000 0.875 371 D CB 1.095 41.956 40.800 0.101 0.000 1.192 371 D HN 0.240 nan 8.370 nan 0.000 0.450 372 D N 1.505 122.133 120.400 0.380 0.000 2.602 372 D HA 0.223 4.871 4.640 0.013 0.000 0.245 372 D C -2.207 174.297 176.300 0.339 0.000 1.325 372 D CA -2.238 51.946 54.000 0.308 0.000 0.952 372 D CB 1.926 42.853 40.800 0.211 0.000 1.317 372 D HN -0.053 nan 8.370 nan 0.000 0.577 373 P HA -0.186 nan 4.420 nan 0.000 0.217 373 P C 1.879 179.251 177.300 0.119 0.000 1.151 373 P CA 1.186 64.407 63.100 0.202 0.000 0.849 373 P CB 0.162 31.949 31.700 0.146 0.000 0.787 374 M N -1.483 118.186 119.600 0.116 0.000 2.082 374 M HA -0.158 4.330 4.480 0.013 0.000 0.258 374 M C 2.151 178.536 176.300 0.141 0.000 1.069 374 M CA 1.859 57.209 55.300 0.083 0.000 1.102 374 M CB -1.743 30.880 32.600 0.039 0.000 1.336 374 M HN 0.010 nan 8.290 nan 0.000 0.404 375 L N -0.570 120.770 121.223 0.194 0.000 2.012 375 L HA -0.249 4.099 4.340 0.013 0.000 0.210 375 L C 2.502 179.538 176.870 0.276 0.000 1.073 375 L CA 1.231 56.234 54.840 0.272 0.000 0.748 375 L CB -1.051 41.227 42.059 0.365 0.000 0.891 375 L HN 0.296 nan 8.230 nan 0.000 0.431 376 L N 0.002 121.331 121.223 0.177 0.000 2.012 376 L HA -0.210 4.138 4.340 0.013 0.000 0.210 376 L C 2.979 179.849 176.870 -0.001 0.000 1.073 376 L CA 1.320 56.156 54.840 -0.007 0.000 0.748 376 L CB -0.851 41.120 42.059 -0.147 0.000 0.891 376 L HN 0.253 nan 8.230 nan 0.000 0.431 377 A N -0.715 122.109 122.820 0.006 0.000 1.908 377 A HA -0.295 4.033 4.320 0.013 0.000 0.218 377 A C 2.225 179.887 177.584 0.130 0.000 1.181 377 A CA 1.725 53.766 52.037 0.006 0.000 0.627 377 A CB -0.975 18.034 19.000 0.015 0.000 0.818 377 A HN 0.465 nan 8.150 nan 0.000 0.445 378 Y N 0.420 120.748 120.300 0.047 0.000 2.165 378 Y HA -0.162 4.396 4.550 0.013 0.000 0.286 378 Y C 1.997 177.937 175.900 0.068 0.000 1.155 378 Y CA 1.771 59.910 58.100 0.065 0.000 1.164 378 Y CB -0.313 38.187 38.460 0.067 0.000 0.978 378 Y HN 0.224 nan 8.280 nan 0.000 0.513 379 L N -0.789 120.493 121.223 0.097 0.000 2.083 379 L HA -0.244 4.104 4.340 0.013 0.000 0.209 379 L C 2.414 179.261 176.870 -0.038 0.000 1.083 379 L CA 1.063 55.906 54.840 0.005 0.000 0.752 379 L CB -0.539 41.570 42.059 0.083 0.000 0.899 379 L HN 0.292 nan 8.230 nan 0.000 0.433 380 L N -1.028 120.191 121.223 -0.007 0.000 2.093 380 L HA -0.086 4.262 4.340 0.013 0.000 0.208 380 L C 0.314 177.245 176.870 0.100 0.000 1.085 380 L CA 0.896 55.748 54.840 0.020 0.000 0.755 380 L CB 0.024 42.090 42.059 0.010 0.000 0.904 380 L HN 0.256 nan 8.230 nan 0.000 0.435 381 D N -2.445 117.994 120.400 0.065 0.000 2.548 381 D HA 0.148 4.796 4.640 0.013 0.000 0.214 381 D C -2.224 174.060 176.300 -0.026 0.000 1.345 381 D CA -1.383 52.678 54.000 0.103 0.000 0.945 381 D CB 1.616 42.483 40.800 0.113 0.000 1.499 381 D HN -0.293 nan 8.370 nan 0.000 0.579 382 P HA -0.086 nan 4.420 nan 0.000 0.224 382 P C 1.025 178.335 177.300 0.017 0.000 1.142 382 P CA 0.863 63.749 63.100 -0.356 0.000 0.778 382 P CB 0.387 31.897 31.700 -0.315 0.000 0.764 383 S N -1.238 114.498 115.700 0.059 0.000 2.402 383 S HA -0.065 4.413 4.470 0.013 0.000 0.229 383 S C 0.925 175.597 174.600 0.119 0.000 1.021 383 S CA 0.687 58.940 58.200 0.088 0.000 0.974 383 S CB -0.874 62.361 63.200 0.057 0.000 0.800 383 S HN 0.280 nan 8.310 nan 0.000 0.484 384 N N 2.808 121.598 118.700 0.150 0.000 2.410 384 N HA 0.059 4.807 4.740 0.013 0.000 0.281 384 N C 0.733 176.373 175.510 0.218 0.000 1.241 384 N CA 0.347 53.502 53.050 0.174 0.000 0.998 384 N CB 0.719 39.335 38.487 0.215 0.000 1.376 384 N HN 0.502 nan 8.380 nan 0.000 0.490 385 T N -3.350 111.282 114.554 0.130 0.000 2.971 385 T HA 0.050 4.408 4.350 0.013 0.000 0.252 385 T C 0.895 175.590 174.700 -0.009 0.000 1.022 385 T CA -0.046 62.104 62.100 0.083 0.000 0.980 385 T CB 0.176 69.094 68.868 0.084 0.000 1.044 385 T HN 0.386 nan 8.240 nan 0.000 0.501 386 T N -0.067 114.467 114.554 -0.034 0.000 2.908 386 T HA 0.528 4.886 4.350 0.013 0.000 0.290 386 T C -2.255 172.327 174.700 -0.197 0.000 1.034 386 T CA -1.964 60.065 62.100 -0.118 0.000 1.010 386 T CB 2.512 71.315 68.868 -0.108 0.000 1.068 386 T HN -0.248 nan 8.240 nan 0.000 0.481 387 P HA -0.179 nan 4.420 nan 0.000 0.216 387 P C 1.397 178.391 177.300 -0.510 0.000 1.153 387 P CA 1.326 64.059 63.100 -0.610 0.000 0.848 387 P CB 0.202 31.123 31.700 -1.297 0.000 0.787 388 E N 0.403 120.303 120.200 -0.499 0.000 2.051 388 E HA -0.152 4.206 4.350 0.013 0.000 0.192 388 E C 2.422 178.984 176.600 -0.064 0.000 0.991 388 E CA 1.843 58.135 56.400 -0.180 0.000 0.799 388 E CB -1.871 27.790 29.700 -0.065 0.000 0.748 388 E HN 0.223 nan 8.360 nan 0.000 0.449 389 G N 1.710 110.467 108.800 -0.071 0.000 2.440 389 G HA2 -0.230 3.738 3.960 0.013 0.000 0.218 389 G HA3 -0.230 3.738 3.960 0.013 0.000 0.218 389 G C 1.860 176.765 174.900 0.008 0.000 1.154 389 G CA 1.505 46.590 45.100 -0.025 0.000 0.767 389 G HN 0.224 nan 8.290 nan 0.000 0.552 390 V N 1.594 121.528 119.914 0.033 0.000 2.295 390 V HA -0.134 3.994 4.120 0.013 0.000 0.246 390 V C 3.346 179.574 176.094 0.223 0.000 1.049 390 V CA 2.054 64.457 62.300 0.173 0.000 1.024 390 V CB -1.015 30.885 31.823 0.128 0.000 0.648 390 V HN 0.497 nan 8.190 nan 0.000 0.447 391 A N 0.118 123.008 122.820 0.116 0.000 1.873 391 A HA -0.320 4.008 4.320 0.013 0.000 0.218 391 A C 2.412 180.063 177.584 0.111 0.000 1.193 391 A CA 2.465 54.587 52.037 0.142 0.000 0.629 391 A CB -0.696 18.399 19.000 0.158 0.000 0.826 391 A HN 0.487 nan 8.150 nan 0.000 0.447 392 R N -0.575 119.960 120.500 0.059 0.000 2.094 392 R HA -0.207 4.141 4.340 0.013 0.000 0.239 392 R C 2.497 178.767 176.300 -0.050 0.000 1.137 392 R CA 2.002 58.110 56.100 0.013 0.000 0.943 392 R CB -0.368 29.931 30.300 -0.002 0.000 0.850 392 R HN 0.565 nan 8.270 nan 0.000 0.433 393 R N -0.682 119.740 120.500 -0.130 0.000 2.127 393 R HA -0.174 4.174 4.340 0.013 0.000 0.238 393 R C 0.601 176.586 176.300 -0.526 0.000 1.134 393 R CA 1.690 57.565 56.100 -0.374 0.000 0.975 393 R CB -0.047 29.919 30.300 -0.555 0.000 0.865 393 R HN 0.367 nan 8.270 nan 0.000 0.447 394 Y N -1.262 119.034 120.300 -0.006 0.000 2.681 394 Y HA 0.343 4.902 4.550 0.014 0.000 0.267 394 Y C 1.147 177.048 175.900 0.001 0.000 1.166 394 Y CA 0.148 58.244 58.100 -0.006 0.000 1.209 394 Y CB 1.248 39.703 38.460 -0.008 0.000 1.161 394 Y HN 0.294 nan 8.280 nan 0.000 0.534 395 G N -0.471 108.380 108.800 0.085 0.000 2.175 395 G HA2 -0.193 3.775 3.960 0.013 0.000 0.244 395 G HA3 -0.193 3.775 3.960 0.013 0.000 0.244 395 G C 0.534 175.476 174.900 0.070 0.000 0.982 395 G CA -0.144 44.995 45.100 0.065 0.000 0.641 395 G HN 0.752 nan 8.290 nan 0.000 0.527 396 G N -0.791 108.066 108.800 0.094 0.000 2.537 396 G HA2 0.670 4.638 3.960 0.013 0.000 0.323 396 G HA3 0.670 4.638 3.960 0.013 0.000 0.323 396 G C -0.818 174.145 174.900 0.105 0.000 1.207 396 G CA 0.108 45.264 45.100 0.094 0.000 0.976 396 G HN 0.427 nan 8.290 nan 0.000 0.487 397 E N -0.361 119.903 120.200 0.108 0.000 2.212 397 E HA 0.273 4.631 4.350 0.013 0.000 0.268 397 E C -1.265 175.448 176.600 0.188 0.000 0.902 397 E CA -1.024 55.450 56.400 0.123 0.000 0.779 397 E CB 1.931 31.672 29.700 0.068 0.000 1.172 397 E HN 0.547 nan 8.360 nan 0.000 0.409 398 W N 6.694 127.993 121.300 -0.002 0.000 2.311 398 W HA 0.260 4.927 4.660 0.013 0.000 0.317 398 W C -1.059 175.449 176.519 -0.018 0.000 1.065 398 W CA -0.416 56.922 57.345 -0.012 0.000 1.364 398 W CB 0.953 30.407 29.460 -0.009 0.000 1.233 398 W HN 0.608 nan 8.180 nan 0.000 0.409 399 T N 1.249 115.558 114.554 -0.408 0.000 2.950 399 T HA 0.320 4.678 4.350 0.013 0.000 0.288 399 T C 0.158 174.516 174.700 -0.570 0.000 1.035 399 T CA -0.744 61.133 62.100 -0.373 0.000 1.028 399 T CB 2.020 70.763 68.868 -0.208 0.000 1.109 399 T HN 0.457 nan 8.240 nan 0.000 0.514 400 E N 0.692 120.681 120.200 -0.351 0.000 2.351 400 E HA 0.103 4.461 4.350 0.013 0.000 0.236 400 E C -0.120 176.333 176.600 -0.246 0.000 1.341 400 E CA -0.040 56.174 56.400 -0.310 0.000 1.579 400 E CB 0.155 29.752 29.700 -0.171 0.000 1.393 400 E HN 0.395 nan 8.360 nan 0.000 0.438 401 E N 0.381 120.414 120.200 -0.278 0.000 2.216 401 E HA 0.260 4.618 4.350 0.013 0.000 0.260 401 E C 0.324 176.810 176.600 -0.191 0.000 0.880 401 E CA -0.350 55.939 56.400 -0.185 0.000 0.765 401 E CB 1.390 31.009 29.700 -0.134 0.000 1.174 401 E HN 0.155 nan 8.360 nan 0.000 0.417 402 A N 4.420 127.156 122.820 -0.140 0.000 1.873 402 A HA -0.282 4.046 4.320 0.013 0.000 0.219 402 A C 1.887 179.437 177.584 -0.056 0.000 1.269 402 A CA 2.668 54.649 52.037 -0.095 0.000 0.671 402 A CB -1.491 17.490 19.000 -0.032 0.000 0.842 402 A HN 0.774 nan 8.150 nan 0.000 0.460 403 G N -0.849 107.939 108.800 -0.020 0.000 2.574 403 G HA2 -0.333 3.635 3.960 0.013 0.000 0.220 403 G HA3 -0.333 3.635 3.960 0.013 0.000 0.220 403 G C 1.404 176.299 174.900 -0.009 0.000 1.173 403 G CA 1.333 46.440 45.100 0.013 0.000 0.772 403 G HN 0.736 nan 8.290 nan 0.000 0.585 404 E N 0.060 120.227 120.200 -0.054 0.000 2.085 404 E HA -0.118 4.240 4.350 0.013 0.000 0.194 404 E C 2.780 179.338 176.600 -0.069 0.000 0.994 404 E CA 0.715 57.077 56.400 -0.063 0.000 0.801 404 E CB -0.148 29.494 29.700 -0.097 0.000 0.743 404 E HN 0.399 nan 8.360 nan 0.000 0.453 405 R N 0.419 120.834 120.500 -0.142 0.000 2.120 405 R HA -0.074 4.274 4.340 0.013 0.000 0.234 405 R C 2.337 178.649 176.300 0.019 0.000 1.123 405 R CA 0.974 56.993 56.100 -0.135 0.000 0.975 405 R CB -0.237 29.862 30.300 -0.334 0.000 0.866 405 R HN 0.105 nan 8.270 nan 0.000 0.446 406 A N 1.316 124.160 122.820 0.039 0.000 1.898 406 A HA -0.061 4.267 4.320 0.013 0.000 0.216 406 A C 2.369 180.014 177.584 0.101 0.000 1.181 406 A CA 1.540 53.648 52.037 0.119 0.000 0.620 406 A CB -0.542 18.545 19.000 0.146 0.000 0.819 406 A HN 0.368 nan 8.150 nan 0.000 0.442 407 A N -0.478 122.377 122.820 0.058 0.000 1.873 407 A HA -0.011 4.317 4.320 0.013 0.000 0.215 407 A C 2.113 179.699 177.584 0.003 0.000 1.186 407 A CA 1.673 53.728 52.037 0.030 0.000 0.616 407 A CB -0.704 18.309 19.000 0.022 0.000 0.823 407 A HN 0.643 nan 8.150 nan 0.000 0.442 408 L N 0.318 121.559 121.223 0.029 0.000 2.043 408 L HA -0.165 4.183 4.340 0.013 0.000 0.212 408 L C 2.539 179.426 176.870 0.028 0.000 1.075 408 L CA 2.575 57.446 54.840 0.051 0.000 0.752 408 L CB -0.757 41.374 42.059 0.121 0.000 0.891 408 L HN 0.331 nan 8.230 nan 0.000 0.432 409 S N -0.600 115.125 115.700 0.041 0.000 2.353 409 S HA -0.285 4.193 4.470 0.013 0.000 0.222 409 S C 1.819 176.240 174.600 -0.299 0.000 1.035 409 S CA 1.542 59.746 58.200 0.006 0.000 1.025 409 S CB -0.433 62.856 63.200 0.148 0.000 0.902 409 S HN 0.641 nan 8.310 nan 0.000 0.440 410 E N 1.423 121.297 120.200 -0.543 0.000 2.033 410 E HA -0.277 4.081 4.350 0.013 0.000 0.199 410 E C 2.330 178.664 176.600 -0.443 0.000 1.011 410 E CA 1.354 57.144 56.400 -1.018 0.000 0.815 410 E CB -0.182 29.220 29.700 -0.497 0.000 0.755 410 E HN 0.351 nan 8.360 nan 0.000 0.451 411 R N 0.220 120.602 120.500 -0.196 0.000 2.094 411 R HA -0.193 4.155 4.340 0.013 0.000 0.239 411 R C 2.659 178.925 176.300 -0.057 0.000 1.137 411 R CA 1.886 57.937 56.100 -0.082 0.000 0.943 411 R CB -0.443 29.840 30.300 -0.030 0.000 0.850 411 R HN 0.292 nan 8.270 nan 0.000 0.433 412 L N -0.196 121.000 121.223 -0.046 0.000 1.990 412 L HA -0.242 4.106 4.340 0.013 0.000 0.213 412 L C 2.471 179.317 176.870 -0.040 0.000 1.072 412 L CA 1.722 56.539 54.840 -0.037 0.000 0.755 412 L CB -0.674 41.381 42.059 -0.006 0.000 0.889 412 L HN 0.249 nan 8.230 nan 0.000 0.432 413 F N 0.707 120.562 119.950 -0.158 0.000 2.063 413 F HA -0.360 4.173 4.527 0.011 0.000 0.298 413 F C 2.452 178.246 175.800 -0.010 0.000 1.109 413 F CA 1.699 59.649 58.000 -0.085 0.000 1.212 413 F CB -0.381 38.542 39.000 -0.129 0.000 0.973 413 F HN 0.049 nan 8.300 nan 0.000 0.480 414 A N 0.315 123.174 122.820 0.064 0.000 1.865 414 A HA -0.291 4.037 4.320 0.013 0.000 0.217 414 A C 2.218 179.790 177.584 -0.020 0.000 1.191 414 A CA 1.978 54.045 52.037 0.050 0.000 0.623 414 A CB -1.331 17.710 19.000 0.068 0.000 0.826 414 A HN 0.590 nan 8.150 nan 0.000 0.444 415 N N 0.473 119.144 118.700 -0.048 0.000 2.000 415 N HA -0.153 4.595 4.740 0.013 0.000 0.198 415 N C 1.716 177.147 175.510 -0.131 0.000 1.057 415 N CA 2.232 55.243 53.050 -0.065 0.000 0.858 415 N CB -0.576 37.876 38.487 -0.058 0.000 1.057 415 N HN 0.475 nan 8.380 nan 0.000 0.423 416 L N -0.516 120.577 121.223 -0.217 0.000 2.083 416 L HA -0.164 4.184 4.340 0.013 0.000 0.209 416 L C 2.560 179.268 176.870 -0.271 0.000 1.083 416 L CA 1.008 55.678 54.840 -0.283 0.000 0.752 416 L CB -0.638 41.215 42.059 -0.343 0.000 0.899 416 L HN 0.411 nan 8.230 nan 0.000 0.433 417 W N 1.617 122.597 121.300 -0.534 0.000 2.338 417 W HA -0.188 4.478 4.660 0.009 0.000 0.304 417 W C 2.026 178.357 176.519 -0.313 0.000 1.212 417 W CA 1.844 58.845 57.345 -0.573 0.000 1.264 417 W CB -0.374 28.562 29.460 -0.872 0.000 1.142 417 W HN 0.197 nan 8.180 nan 0.000 0.512 418 G N 1.078 109.772 108.800 -0.177 0.000 2.459 418 G HA2 -0.321 3.647 3.960 0.013 0.000 0.217 418 G HA3 -0.321 3.647 3.960 0.013 0.000 0.217 418 G C 1.623 176.364 174.900 -0.264 0.000 1.183 418 G CA 1.250 46.237 45.100 -0.188 0.000 0.776 418 G HN 0.284 nan 8.290 nan 0.000 0.552 419 R N -0.627 119.745 120.500 -0.214 0.000 2.200 419 R HA 0.002 4.350 4.340 0.013 0.000 0.234 419 R C 2.309 178.465 176.300 -0.240 0.000 1.127 419 R CA 0.801 56.791 56.100 -0.184 0.000 0.989 419 R CB -0.300 29.918 30.300 -0.137 0.000 0.869 419 R HN 0.360 nan 8.270 nan 0.000 0.459 420 L N 0.542 121.542 121.223 -0.372 0.000 2.354 420 L HA 0.029 4.377 4.340 0.013 0.000 0.212 420 L C 2.024 178.609 176.870 -0.475 0.000 1.091 420 L CA 1.289 55.886 54.840 -0.405 0.000 0.828 420 L CB -0.076 41.693 42.059 -0.482 0.000 0.973 420 L HN 0.030 nan 8.230 nan 0.000 0.461 421 E N -0.727 119.090 120.200 -0.638 0.000 2.219 421 E HA -0.203 4.155 4.350 0.013 0.000 0.198 421 E C 1.927 178.366 176.600 -0.268 0.000 0.998 421 E CA 1.110 57.182 56.400 -0.545 0.000 0.818 421 E CB -0.221 29.158 29.700 -0.535 0.000 0.741 421 E HN 0.582 nan 8.360 nan 0.000 0.477 422 G N -0.080 108.597 108.800 -0.206 0.000 2.712 422 G HA2 -0.101 3.867 3.960 0.013 0.000 0.212 422 G HA3 -0.101 3.867 3.960 0.013 0.000 0.212 422 G C 0.303 175.148 174.900 -0.091 0.000 1.142 422 G CA -0.114 44.915 45.100 -0.117 0.000 0.789 422 G HN 0.071 nan 8.290 nan 0.000 0.535 423 E N 1.682 121.813 120.200 -0.116 0.000 1.936 423 E HA 0.124 4.482 4.350 0.013 0.000 0.267 423 E C 0.664 177.242 176.600 -0.037 0.000 1.076 423 E CA -0.281 56.075 56.400 -0.074 0.000 0.870 423 E CB 0.728 30.376 29.700 -0.087 0.000 1.093 423 E HN 0.319 nan 8.360 nan 0.000 0.411 424 E N 2.336 122.532 120.200 -0.007 0.000 2.048 424 E HA -0.243 4.115 4.350 0.013 0.000 0.202 424 E C 1.561 178.217 176.600 0.093 0.000 1.021 424 E CA 1.270 57.692 56.400 0.037 0.000 0.825 424 E CB -0.021 29.697 29.700 0.030 0.000 0.756 424 E HN 0.316 nan 8.360 nan 0.000 0.454 425 R N 0.586 121.129 120.500 0.071 0.000 2.073 425 R HA -0.028 4.320 4.340 0.013 0.000 0.234 425 R C 2.766 179.187 176.300 0.202 0.000 1.134 425 R CA 0.796 56.965 56.100 0.115 0.000 0.952 425 R CB -1.076 29.257 30.300 0.054 0.000 0.850 425 R HN 0.276 nan 8.270 nan 0.000 0.433 426 L N 0.780 122.071 121.223 0.113 0.000 2.046 426 L HA -0.159 4.189 4.340 0.013 0.000 0.208 426 L C 2.600 179.567 176.870 0.161 0.000 1.077 426 L CA 1.137 56.045 54.840 0.113 0.000 0.747 426 L CB -0.613 41.453 42.059 0.013 0.000 0.896 426 L HN 0.126 nan 8.230 nan 0.000 0.432 427 L N -1.562 119.729 121.223 0.114 0.000 2.079 427 L HA -0.256 4.092 4.340 0.013 0.000 0.210 427 L C 2.459 179.489 176.870 0.266 0.000 1.081 427 L CA 1.562 56.485 54.840 0.138 0.000 0.752 427 L CB -0.572 41.517 42.059 0.051 0.000 0.896 427 L HN 0.410 nan 8.230 nan 0.000 0.433 428 W N 0.799 122.164 121.300 0.107 0.000 2.355 428 W HA -0.208 4.459 4.660 0.012 0.000 0.309 428 W C 2.328 178.918 176.519 0.118 0.000 1.206 428 W CA 1.445 58.860 57.345 0.117 0.000 1.284 428 W CB -0.171 29.354 29.460 0.108 0.000 1.145 428 W HN -0.057 nan 8.180 nan 0.000 0.502 429 L N -0.608 120.854 121.223 0.399 0.000 2.042 429 L HA -0.273 4.075 4.340 0.013 0.000 0.210 429 L C 2.462 179.364 176.870 0.053 0.000 1.076 429 L CA 1.818 56.778 54.840 0.200 0.000 0.749 429 L CB -1.333 40.888 42.059 0.270 0.000 0.893 429 L HN 0.110 nan 8.230 nan 0.000 0.432 430 Y N 0.957 121.277 120.300 0.033 0.000 2.114 430 Y HA -0.268 4.290 4.550 0.013 0.000 0.284 430 Y C 2.780 178.679 175.900 -0.003 0.000 1.143 430 Y CA 1.651 59.779 58.100 0.047 0.000 1.135 430 Y CB -0.149 38.381 38.460 0.116 0.000 0.980 430 Y HN -0.027 nan 8.280 nan 0.000 0.499 431 R N -0.263 120.223 120.500 -0.023 0.000 2.062 431 R HA -0.093 4.255 4.340 0.013 0.000 0.229 431 R C 2.014 178.137 176.300 -0.295 0.000 1.128 431 R CA 1.442 57.450 56.100 -0.152 0.000 0.960 431 R CB -0.217 30.083 30.300 0.001 0.000 0.855 431 R HN 0.320 nan 8.270 nan 0.000 0.432 432 E N 0.014 119.927 120.200 -0.479 0.000 2.299 432 E HA -0.034 4.324 4.350 0.013 0.000 0.193 432 E C 1.631 177.943 176.600 -0.479 0.000 0.998 432 E CA 0.800 56.825 56.400 -0.624 0.000 0.851 432 E CB 0.524 29.428 29.700 -1.327 0.000 0.795 432 E HN 0.167 nan 8.360 nan 0.000 0.492 433 V N 0.272 119.955 119.914 -0.385 0.000 3.449 433 V HA -0.031 4.097 4.120 0.013 0.000 0.208 433 V C 1.923 177.905 176.094 -0.186 0.000 1.269 433 V CA 0.077 62.224 62.300 -0.255 0.000 1.301 433 V CB -0.091 31.604 31.823 -0.213 0.000 1.306 433 V HN -0.060 nan 8.190 nan 0.000 0.531 434 E N 1.165 121.277 120.200 -0.147 0.000 2.013 434 E HA -0.289 4.069 4.350 0.013 0.000 0.202 434 E C 2.139 178.624 176.600 -0.192 0.000 1.018 434 E CA 2.106 58.440 56.400 -0.109 0.000 0.834 434 E CB -0.394 29.311 29.700 0.007 0.000 0.770 434 E HN 0.403 nan 8.360 nan 0.000 0.459 435 R N 0.553 120.834 120.500 -0.366 0.000 2.094 435 R HA -0.136 4.212 4.340 0.013 0.000 0.239 435 R C -0.539 175.631 176.300 -0.217 0.000 1.137 435 R CA 2.037 57.923 56.100 -0.356 0.000 0.943 435 R CB -1.028 28.937 30.300 -0.559 0.000 0.850 435 R HN 0.131 nan 8.270 nan 0.000 0.433 436 P HA -0.160 nan 4.420 nan 0.000 0.216 436 P C 1.131 178.335 177.300 -0.159 0.000 1.150 436 P CA 0.879 63.888 63.100 -0.153 0.000 0.837 436 P CB -0.057 31.557 31.700 -0.144 0.000 0.786 437 L N -0.510 120.616 121.223 -0.162 0.000 2.079 437 L HA -0.159 4.189 4.340 0.013 0.000 0.210 437 L C 2.111 178.883 176.870 -0.163 0.000 1.081 437 L CA 1.885 56.627 54.840 -0.164 0.000 0.752 437 L CB -1.365 40.614 42.059 -0.133 0.000 0.896 437 L HN -0.118 nan 8.230 nan 0.000 0.433 438 S N -0.147 115.475 115.700 -0.130 0.000 2.365 438 S HA -0.284 4.194 4.470 0.013 0.000 0.225 438 S C 2.122 176.653 174.600 -0.116 0.000 1.039 438 S CA 1.374 59.514 58.200 -0.099 0.000 1.033 438 S CB -0.788 62.370 63.200 -0.070 0.000 0.887 438 S HN 0.692 nan 8.310 nan 0.000 0.447 439 A N 1.274 124.015 122.820 -0.131 0.000 1.883 439 A HA -0.084 4.244 4.320 0.013 0.000 0.217 439 A C 2.384 179.842 177.584 -0.210 0.000 1.186 439 A CA 1.814 53.781 52.037 -0.116 0.000 0.624 439 A CB -1.095 17.849 19.000 -0.093 0.000 0.822 439 A HN 0.341 nan 8.150 nan 0.000 0.444 440 V N 0.366 120.021 119.914 -0.431 0.000 2.231 440 V HA -0.325 3.803 4.120 0.013 0.000 0.248 440 V C 2.597 178.491 176.094 -0.334 0.000 1.054 440 V CA 2.200 64.120 62.300 -0.633 0.000 1.015 440 V CB -1.030 30.485 31.823 -0.514 0.000 0.638 440 V HN 0.592 nan 8.190 nan 0.000 0.444 441 L N 0.099 121.176 121.223 -0.243 0.000 2.013 441 L HA -0.254 4.094 4.340 0.013 0.000 0.212 441 L C 2.813 179.641 176.870 -0.069 0.000 1.073 441 L CA 1.811 56.547 54.840 -0.172 0.000 0.753 441 L CB -1.052 40.945 42.059 -0.103 0.000 0.890 441 L HN 0.404 nan 8.230 nan 0.000 0.432 442 A N -0.265 122.509 122.820 -0.077 0.000 1.884 442 A HA -0.307 4.021 4.320 0.013 0.000 0.219 442 A C 1.987 179.513 177.584 -0.098 0.000 1.197 442 A CA 2.304 54.289 52.037 -0.086 0.000 0.637 442 A CB -1.032 17.884 19.000 -0.139 0.000 0.827 442 A HN 0.479 nan 8.150 nan 0.000 0.450 443 H N -0.866 118.134 119.070 -0.117 0.000 2.353 443 H HA -0.068 4.495 4.556 0.013 0.000 0.300 443 H C 2.258 177.576 175.328 -0.017 0.000 1.090 443 H CA 2.075 58.090 56.048 -0.055 0.000 1.327 443 H CB -0.254 29.475 29.762 -0.055 0.000 1.383 443 H HN 0.457 nan 8.280 nan 0.000 0.508 444 M N -0.110 119.526 119.600 0.060 0.000 2.065 444 M HA -0.215 4.273 4.480 0.013 0.000 0.259 444 M C 2.321 178.720 176.300 0.165 0.000 1.071 444 M CA 1.839 57.168 55.300 0.049 0.000 1.109 444 M CB -0.429 32.089 32.600 -0.137 0.000 1.313 444 M HN 0.334 nan 8.290 nan 0.000 0.408 445 E N 0.387 120.720 120.200 0.222 0.000 2.097 445 E HA -0.218 4.140 4.350 0.013 0.000 0.196 445 E C 1.944 178.684 176.600 0.233 0.000 1.000 445 E CA 1.577 58.133 56.400 0.260 0.000 0.804 445 E CB 0.004 29.830 29.700 0.209 0.000 0.740 445 E HN 0.494 nan 8.360 nan 0.000 0.454 446 A N 0.199 123.094 122.820 0.126 0.000 1.898 446 A HA -0.169 4.159 4.320 0.013 0.000 0.216 446 A C 2.408 180.115 177.584 0.205 0.000 1.181 446 A CA 2.142 54.234 52.037 0.092 0.000 0.620 446 A CB -1.007 17.963 19.000 -0.050 0.000 0.819 446 A HN 0.514 nan 8.150 nan 0.000 0.442 447 T N -3.150 111.479 114.554 0.126 0.000 2.812 447 T HA 0.364 4.722 4.350 0.013 0.000 0.264 447 T C 1.464 176.116 174.700 -0.079 0.000 1.042 447 T CA 1.299 63.433 62.100 0.056 0.000 1.140 447 T CB -1.053 67.832 68.868 0.027 0.000 0.870 447 T HN 1.960 nan 8.240 nan 0.000 0.445 448 G N 0.365 109.092 108.800 -0.122 0.000 2.750 448 G HA2 -0.031 3.937 3.960 0.013 0.000 0.228 448 G HA3 -0.031 3.937 3.960 0.013 0.000 0.228 448 G C -0.542 174.236 174.900 -0.203 0.000 1.367 448 G CA -0.315 44.580 45.100 -0.342 0.000 0.871 448 G HN 1.326 nan 8.290 nan 0.000 0.560 449 V N 0.226 120.041 119.914 -0.166 0.000 2.789 449 V HA 0.788 4.916 4.120 0.013 0.000 0.311 449 V C 0.644 176.701 176.094 -0.062 0.000 1.073 449 V CA -0.258 62.005 62.300 -0.062 0.000 0.921 449 V CB 1.692 33.565 31.823 0.083 0.000 1.009 449 V HN 1.171 nan 8.190 nan 0.000 0.426 450 R N 3.974 124.436 120.500 -0.064 0.000 2.539 450 R HA 0.553 4.901 4.340 0.013 0.000 0.275 450 R C -1.471 174.793 176.300 -0.061 0.000 1.077 450 R CA -0.298 55.763 56.100 -0.065 0.000 1.097 450 R CB 0.917 31.175 30.300 -0.070 0.000 1.018 450 R HN 0.636 nan 8.270 nan 0.000 0.483 451 L N 2.123 123.296 121.223 -0.084 0.000 2.341 451 L HA 0.251 4.599 4.340 0.013 0.000 0.267 451 L C -0.593 176.245 176.870 -0.054 0.000 1.009 451 L CA -0.324 54.438 54.840 -0.131 0.000 0.819 451 L CB 1.855 43.805 42.059 -0.182 0.000 1.323 451 L HN 0.601 nan 8.230 nan 0.000 0.425 452 D N 1.213 121.598 120.400 -0.025 0.000 2.524 452 D HA 0.158 4.806 4.640 0.013 0.000 0.222 452 D C 0.952 177.294 176.300 0.070 0.000 1.142 452 D CA -0.040 53.984 54.000 0.040 0.000 0.973 452 D CB 0.893 41.735 40.800 0.070 0.000 1.025 452 D HN 0.249 nan 8.370 nan 0.000 0.519 453 V N 3.385 123.317 119.914 0.029 0.000 2.332 453 V HA -0.295 3.833 4.120 0.013 0.000 0.248 453 V C 2.564 178.678 176.094 0.033 0.000 1.055 453 V CA 2.146 64.459 62.300 0.020 0.000 1.038 453 V CB -0.733 31.096 31.823 0.009 0.000 0.651 453 V HN 0.612 nan 8.190 nan 0.000 0.450 454 A N -0.635 122.215 122.820 0.051 0.000 1.873 454 A HA -0.323 4.005 4.320 0.013 0.000 0.218 454 A C 2.183 179.812 177.584 0.075 0.000 1.193 454 A CA 2.453 54.523 52.037 0.054 0.000 0.629 454 A CB -0.891 18.147 19.000 0.062 0.000 0.826 454 A HN 0.661 nan 8.150 nan 0.000 0.447 455 Y N 0.421 120.717 120.300 -0.007 0.000 2.145 455 Y HA -0.171 4.387 4.550 0.013 0.000 0.286 455 Y C 2.021 177.916 175.900 -0.008 0.000 1.145 455 Y CA 1.788 59.886 58.100 -0.004 0.000 1.148 455 Y CB -0.435 38.026 38.460 0.001 0.000 0.981 455 Y HN 0.224 nan 8.280 nan 0.000 0.507 456 L N -0.243 120.939 121.223 -0.069 0.000 1.990 456 L HA -0.312 4.036 4.340 0.013 0.000 0.213 456 L C 2.731 179.499 176.870 -0.170 0.000 1.072 456 L CA 1.512 56.259 54.840 -0.155 0.000 0.755 456 L CB -0.582 41.452 42.059 -0.041 0.000 0.889 456 L HN 0.174 nan 8.230 nan 0.000 0.432 457 R N 0.059 120.500 120.500 -0.099 0.000 2.094 457 R HA -0.182 4.166 4.340 0.013 0.000 0.239 457 R C 2.275 178.509 176.300 -0.110 0.000 1.137 457 R CA 1.687 57.739 56.100 -0.081 0.000 0.943 457 R CB -1.235 29.039 30.300 -0.043 0.000 0.850 457 R HN 0.421 nan 8.270 nan 0.000 0.433 458 A N 1.587 124.328 122.820 -0.132 0.000 1.851 458 A HA -0.186 4.142 4.320 0.013 0.000 0.216 458 A C 2.273 179.742 177.584 -0.191 0.000 1.195 458 A CA 1.576 53.532 52.037 -0.135 0.000 0.622 458 A CB -0.810 18.122 19.000 -0.113 0.000 0.831 458 A HN 0.244 nan 8.150 nan 0.000 0.444 459 L N 0.062 121.075 121.223 -0.350 0.000 2.089 459 L HA -0.176 4.172 4.340 0.013 0.000 0.213 459 L C 2.574 179.336 176.870 -0.180 0.000 1.079 459 L CA 2.602 57.244 54.840 -0.330 0.000 0.758 459 L CB -0.870 40.874 42.059 -0.523 0.000 0.891 459 L HN 0.390 nan 8.230 nan 0.000 0.433 460 S N -0.950 114.658 115.700 -0.153 0.000 2.359 460 S HA -0.203 4.275 4.470 0.013 0.000 0.224 460 S C 2.002 176.554 174.600 -0.081 0.000 1.035 460 S CA 1.856 59.997 58.200 -0.098 0.000 1.018 460 S CB -0.403 62.749 63.200 -0.080 0.000 0.876 460 S HN 0.524 nan 8.310 nan 0.000 0.448 461 L N 1.022 122.199 121.223 -0.077 0.000 2.083 461 L HA -0.089 4.259 4.340 0.013 0.000 0.209 461 L C 2.690 179.527 176.870 -0.056 0.000 1.083 461 L CA 1.402 56.207 54.840 -0.058 0.000 0.752 461 L CB -0.596 41.434 42.059 -0.049 0.000 0.899 461 L HN 0.386 nan 8.230 nan 0.000 0.433 462 E N -0.130 120.030 120.200 -0.067 0.000 2.031 462 E HA -0.196 4.162 4.350 0.013 0.000 0.193 462 E C 2.288 178.857 176.600 -0.052 0.000 0.994 462 E CA 1.553 57.920 56.400 -0.055 0.000 0.800 462 E CB -0.153 29.510 29.700 -0.061 0.000 0.752 462 E HN 0.292 nan 8.360 nan 0.000 0.447 463 V N 1.518 121.395 119.914 -0.062 0.000 2.343 463 V HA -0.258 3.870 4.120 0.013 0.000 0.247 463 V C 2.393 178.450 176.094 -0.062 0.000 1.051 463 V CA 1.726 63.990 62.300 -0.060 0.000 1.036 463 V CB -0.824 30.961 31.823 -0.064 0.000 0.654 463 V HN 0.295 nan 8.190 nan 0.000 0.451 464 A N -0.049 122.735 122.820 -0.061 0.000 1.940 464 A HA -0.290 4.038 4.320 0.013 0.000 0.219 464 A C 2.197 179.754 177.584 -0.045 0.000 1.176 464 A CA 2.239 54.242 52.037 -0.057 0.000 0.631 464 A CB -0.500 18.471 19.000 -0.049 0.000 0.814 464 A HN 0.550 nan 8.150 nan 0.000 0.446 465 E N 0.173 120.349 120.200 -0.040 0.000 2.047 465 E HA -0.162 4.196 4.350 0.013 0.000 0.191 465 E C 1.923 178.503 176.600 -0.033 0.000 0.987 465 E CA 1.727 58.108 56.400 -0.032 0.000 0.799 465 E CB -0.307 29.377 29.700 -0.028 0.000 0.752 465 E HN 0.710 nan 8.360 nan 0.000 0.449 466 E N -0.100 120.079 120.200 -0.035 0.000 2.118 466 E HA -0.193 4.165 4.350 0.013 0.000 0.195 466 E C 2.213 178.795 176.600 -0.029 0.000 0.992 466 E CA 1.241 57.622 56.400 -0.031 0.000 0.804 466 E CB -0.209 29.472 29.700 -0.031 0.000 0.741 466 E HN 0.360 nan 8.360 nan 0.000 0.458 467 I N 1.002 121.549 120.570 -0.038 0.000 2.179 467 I HA -0.292 3.886 4.170 0.013 0.000 0.242 467 I C 2.574 178.696 176.117 0.009 0.000 1.088 467 I CA 0.956 62.245 61.300 -0.018 0.000 1.357 467 I CB -0.356 37.593 38.000 -0.085 0.000 1.051 467 I HN 0.103 nan 8.210 nan 0.000 0.409 468 A N 0.954 123.759 122.820 -0.025 0.000 1.883 468 A HA -0.236 4.092 4.320 0.013 0.000 0.217 468 A C 2.388 179.919 177.584 -0.088 0.000 1.186 468 A CA 1.669 53.674 52.037 -0.053 0.000 0.624 468 A CB -0.629 18.347 19.000 -0.039 0.000 0.822 468 A HN 0.317 nan 8.150 nan 0.000 0.444 469 R N -1.157 119.307 120.500 -0.060 0.000 2.080 469 R HA -0.142 4.206 4.340 0.013 0.000 0.236 469 R C 2.037 178.284 176.300 -0.088 0.000 1.137 469 R CA 1.545 57.606 56.100 -0.064 0.000 0.943 469 R CB -0.677 29.600 30.300 -0.039 0.000 0.846 469 R HN 0.403 nan 8.270 nan 0.000 0.431 470 L N 1.181 122.367 121.223 -0.062 0.000 2.013 470 L HA -0.231 4.117 4.340 0.013 0.000 0.212 470 L C 2.441 179.208 176.870 -0.172 0.000 1.073 470 L CA 1.818 56.620 54.840 -0.063 0.000 0.753 470 L CB -0.706 41.367 42.059 0.023 0.000 0.890 470 L HN 0.259 nan 8.230 nan 0.000 0.432 471 E N -0.767 119.289 120.200 -0.240 0.000 2.058 471 E HA -0.283 4.075 4.350 0.013 0.000 0.194 471 E C 2.183 178.281 176.600 -0.837 0.000 0.997 471 E CA 1.266 57.310 56.400 -0.592 0.000 0.801 471 E CB -0.080 29.303 29.700 -0.528 0.000 0.746 471 E HN 0.480 nan 8.360 nan 0.000 0.450 472 A N 1.153 123.679 122.820 -0.491 0.000 1.865 472 A HA -0.275 4.053 4.320 0.013 0.000 0.217 472 A C 1.982 179.459 177.584 -0.179 0.000 1.191 472 A CA 1.919 53.769 52.037 -0.311 0.000 0.623 472 A CB -0.709 18.215 19.000 -0.127 0.000 0.826 472 A HN 0.373 nan 8.150 nan 0.000 0.444 473 E N -0.461 119.655 120.200 -0.140 0.000 2.049 473 E HA -0.174 4.184 4.350 0.013 0.000 0.198 473 E C 2.029 178.602 176.600 -0.045 0.000 1.007 473 E CA 1.527 57.886 56.400 -0.068 0.000 0.809 473 E CB -0.422 29.239 29.700 -0.064 0.000 0.749 473 E HN 0.389 nan 8.360 nan 0.000 0.450 474 V N 1.207 121.055 119.914 -0.110 0.000 2.282 474 V HA -0.281 3.847 4.120 0.013 0.000 0.249 474 V C 2.138 178.352 176.094 0.201 0.000 1.057 474 V CA 1.764 64.055 62.300 -0.016 0.000 1.032 474 V CB -0.613 31.131 31.823 -0.132 0.000 0.645 474 V HN 0.203 nan 8.190 nan 0.000 0.447 475 F N 0.440 120.381 119.950 -0.015 0.000 2.126 475 F HA -0.138 4.397 4.527 0.013 0.000 0.299 475 F C 2.561 178.371 175.800 0.017 0.000 1.096 475 F CA 1.751 59.762 58.000 0.018 0.000 1.255 475 F CB -1.129 37.862 39.000 -0.014 0.000 0.997 475 F HN 0.126 nan 8.300 nan 0.000 0.479 476 R N 0.392 121.016 120.500 0.205 0.000 2.083 476 R HA -0.178 4.170 4.340 0.013 0.000 0.237 476 R C 1.904 178.262 176.300 0.098 0.000 1.137 476 R CA 1.427 57.598 56.100 0.118 0.000 0.951 476 R CB -0.531 29.812 30.300 0.071 0.000 0.851 476 R HN 0.193 nan 8.270 nan 0.000 0.434 477 L N 0.356 121.631 121.223 0.087 0.000 2.622 477 L HA 0.042 4.390 4.340 0.013 0.000 0.233 477 L C 1.833 178.776 176.870 0.120 0.000 1.156 477 L CA 1.219 56.109 54.840 0.084 0.000 0.866 477 L CB 0.133 42.194 42.059 0.003 0.000 0.980 477 L HN 0.325 nan 8.230 nan 0.000 0.448 478 A N -1.796 121.082 122.820 0.095 0.000 2.167 478 A HA 0.516 4.844 4.320 0.013 0.000 0.208 478 A C 1.895 179.436 177.584 -0.072 0.000 1.198 478 A CA 0.610 52.633 52.037 -0.023 0.000 0.863 478 A CB 0.007 18.969 19.000 -0.063 0.000 0.904 478 A HN 0.375 nan 8.150 nan 0.000 0.484 479 G N -0.639 108.173 108.800 0.020 0.000 2.205 479 G HA2 -0.227 3.741 3.960 0.013 0.000 0.261 479 G HA3 -0.227 3.741 3.960 0.013 0.000 0.261 479 G C 0.099 175.067 174.900 0.114 0.000 0.980 479 G CA 1.179 46.322 45.100 0.072 0.000 0.632 479 G HN 2.055 nan 8.290 nan 0.000 0.533 480 H N -2.565 116.520 119.070 0.026 0.000 3.140 480 H HA 0.632 5.196 4.556 0.013 0.000 0.336 480 H C -3.252 172.007 175.328 -0.115 0.000 1.142 480 H CA -1.489 54.532 56.048 -0.045 0.000 1.308 480 H CB 0.267 29.994 29.762 -0.059 0.000 1.970 480 H HN 0.150 nan 8.280 nan 0.000 0.521 481 P HA 0.287 nan 4.420 nan 0.000 0.271 481 P C -1.002 176.156 177.300 -0.238 0.000 1.233 481 P CA 0.005 62.508 63.100 -0.995 0.000 0.789 481 P CB 0.352 31.595 31.700 -0.761 0.000 0.951 482 F N -2.454 117.118 119.950 -0.630 0.000 2.878 482 F HA 0.373 4.908 4.527 0.013 0.000 0.322 482 F C -1.562 174.232 175.800 -0.010 0.000 1.154 482 F CA -1.279 56.626 58.000 -0.159 0.000 0.896 482 F CB 0.507 39.485 39.000 -0.037 0.000 1.313 482 F HN 0.026 nan 8.300 nan 0.000 0.451 483 N N 2.252 120.981 118.700 0.049 0.000 2.415 483 N HA 0.297 5.045 4.740 0.013 0.000 0.246 483 N C 0.661 176.124 175.510 -0.078 0.000 1.078 483 N CA -0.253 52.776 53.050 -0.036 0.000 0.942 483 N CB 0.880 39.393 38.487 0.044 0.000 1.140 483 N HN 0.838 nan 8.380 nan 0.000 0.501 484 L N 2.308 123.352 121.223 -0.298 0.000 2.191 484 L HA -0.097 4.251 4.340 0.013 0.000 0.212 484 L C 1.256 178.099 176.870 -0.046 0.000 1.103 484 L CA 0.745 55.422 54.840 -0.271 0.000 0.769 484 L CB -0.224 41.472 42.059 -0.604 0.000 0.908 484 L HN 0.476 nan 8.230 nan 0.000 0.438 485 N N -0.513 118.191 118.700 0.007 0.000 2.398 485 N HA -0.041 4.707 4.740 0.013 0.000 0.188 485 N C 0.705 176.250 175.510 0.058 0.000 1.122 485 N CA 0.228 53.318 53.050 0.067 0.000 0.866 485 N CB 0.410 38.947 38.487 0.085 0.000 0.970 485 N HN 0.081 nan 8.380 nan 0.000 0.462 486 S N 0.772 116.510 115.700 0.062 0.000 2.422 486 S HA 0.270 4.748 4.470 0.013 0.000 0.298 486 S C 1.261 175.898 174.600 0.061 0.000 1.118 486 S CA -0.709 57.527 58.200 0.061 0.000 1.083 486 S CB 1.127 64.369 63.200 0.070 0.000 0.971 486 S HN 0.086 nan 8.310 nan 0.000 0.478 487 R N 3.108 123.629 120.500 0.035 0.000 2.097 487 R HA -0.120 4.228 4.340 0.013 0.000 0.236 487 R C 1.284 177.575 176.300 -0.015 0.000 1.135 487 R CA 2.244 58.352 56.100 0.013 0.000 0.934 487 R CB -0.467 29.835 30.300 0.004 0.000 0.846 487 R HN 0.663 nan 8.270 nan 0.000 0.431 488 D N 0.784 121.174 120.400 -0.017 0.000 2.103 488 D HA -0.208 4.440 4.640 0.013 0.000 0.190 488 D C 2.062 178.333 176.300 -0.048 0.000 0.997 488 D CA 1.502 55.476 54.000 -0.044 0.000 0.833 488 D CB -0.391 40.395 40.800 -0.024 0.000 0.961 488 D HN 0.375 nan 8.370 nan 0.000 0.447 489 Q N -0.275 119.535 119.800 0.015 0.000 2.124 489 Q HA -0.130 4.218 4.340 0.013 0.000 0.202 489 Q C 2.252 178.266 176.000 0.023 0.000 0.977 489 Q CA 0.559 56.393 55.803 0.052 0.000 0.850 489 Q CB -0.124 28.723 28.738 0.182 0.000 0.901 489 Q HN 0.182 nan 8.270 nan 0.000 0.429 490 L N 1.241 122.513 121.223 0.083 0.000 1.988 490 L HA -0.201 4.147 4.340 0.013 0.000 0.207 490 L C 2.291 179.099 176.870 -0.103 0.000 1.071 490 L CA 2.054 56.941 54.840 0.079 0.000 0.744 490 L CB -0.735 41.394 42.059 0.118 0.000 0.893 490 L HN 0.220 nan 8.230 nan 0.000 0.433 491 E N -0.350 119.738 120.200 -0.186 0.000 2.065 491 E HA -0.364 3.994 4.350 0.013 0.000 0.201 491 E C 2.462 178.714 176.600 -0.581 0.000 1.016 491 E CA 1.982 58.102 56.400 -0.467 0.000 0.818 491 E CB -0.339 29.059 29.700 -0.502 0.000 0.749 491 E HN 0.484 nan 8.360 nan 0.000 0.453 492 R N 0.126 120.412 120.500 -0.357 0.000 2.083 492 R HA -0.162 4.186 4.340 0.013 0.000 0.237 492 R C 2.390 178.599 176.300 -0.150 0.000 1.137 492 R CA 1.795 57.757 56.100 -0.230 0.000 0.951 492 R CB -0.318 29.894 30.300 -0.146 0.000 0.851 492 R HN 0.172 nan 8.270 nan 0.000 0.434 493 V N 1.614 121.404 119.914 -0.206 0.000 2.332 493 V HA -0.274 3.854 4.120 0.013 0.000 0.248 493 V C 2.445 178.488 176.094 -0.085 0.000 1.055 493 V CA 1.832 63.996 62.300 -0.228 0.000 1.038 493 V CB -0.437 31.022 31.823 -0.606 0.000 0.651 493 V HN 0.330 nan 8.190 nan 0.000 0.450 494 L N -1.245 119.955 121.223 -0.039 0.000 1.976 494 L HA -0.153 4.195 4.340 0.013 0.000 0.209 494 L C 2.480 179.514 176.870 0.274 0.000 1.071 494 L CA 1.632 56.545 54.840 0.122 0.000 0.746 494 L CB -0.804 41.358 42.059 0.171 0.000 0.890 494 L HN 0.232 nan 8.230 nan 0.000 0.432 495 F N 0.264 120.199 119.950 -0.025 0.000 2.333 495 F HA -0.207 4.328 4.527 0.013 0.000 0.300 495 F C 2.348 178.129 175.800 -0.031 0.000 1.083 495 F CA 0.732 58.718 58.000 -0.023 0.000 1.395 495 F CB -1.157 37.831 39.000 -0.019 0.000 1.056 495 F HN 0.225 nan 8.300 nan 0.000 0.529 496 D N 0.618 121.108 120.400 0.150 0.000 2.133 496 D HA -0.194 4.454 4.640 0.013 0.000 0.195 496 D C 1.875 178.197 176.300 0.037 0.000 0.997 496 D CA 1.831 55.868 54.000 0.062 0.000 0.840 496 D CB 0.078 40.892 40.800 0.024 0.000 0.947 496 D HN 0.447 nan 8.370 nan 0.000 0.452 497 E N -1.202 119.014 120.200 0.026 0.000 2.743 497 E HA 0.079 4.437 4.350 0.013 0.000 0.222 497 E C -0.237 176.341 176.600 -0.037 0.000 0.959 497 E CA -0.319 56.071 56.400 -0.017 0.000 1.198 497 E CB -0.428 29.247 29.700 -0.043 0.000 1.100 497 E HN 0.196 nan 8.360 nan 0.000 0.518 498 L N 0.711 121.936 121.223 0.004 0.000 2.341 498 L HA 0.740 5.088 4.340 0.013 0.000 0.267 498 L C -0.078 176.773 176.870 -0.032 0.000 1.009 498 L CA -0.496 54.339 54.840 -0.008 0.000 0.819 498 L CB 2.177 44.259 42.059 0.038 0.000 1.323 498 L HN 0.101 nan 8.230 nan 0.000 0.425 499 G N 3.519 112.283 108.800 -0.059 0.000 2.504 499 G HA2 0.544 4.512 3.960 0.013 0.000 0.326 499 G HA3 0.544 4.512 3.960 0.013 0.000 0.326 499 G C -0.869 173.960 174.900 -0.120 0.000 1.073 499 G CA -0.211 44.821 45.100 -0.115 0.000 1.030 499 G HN 0.303 nan 8.290 nan 0.000 0.448 517 A N 1.881 124.731 122.820 0.049 0.000 1.948 517 A HA 0.157 4.485 4.320 0.013 0.000 0.220 517 A C 2.222 179.835 177.584 0.049 0.000 1.177 517 A CA 3.286 55.353 52.037 0.050 0.000 0.636 517 A CB -1.120 17.908 19.000 0.045 0.000 0.815 517 A HN 2.245 nan 8.150 nan 0.000 0.449 518 V N -0.511 119.430 119.914 0.045 0.000 2.295 518 V HA 0.018 4.146 4.120 0.013 0.000 0.246 518 V C 3.002 179.125 176.094 0.047 0.000 1.049 518 V CA 3.369 65.696 62.300 0.044 0.000 1.024 518 V CB -1.451 30.396 31.823 0.041 0.000 0.648 518 V HN 0.805 nan 8.190 nan 0.000 0.447 519 L N -0.062 121.192 121.223 0.051 0.000 1.989 519 L HA -0.056 4.292 4.340 0.013 0.000 0.211 519 L C 2.769 179.676 176.870 0.062 0.000 1.071 519 L CA 4.113 58.987 54.840 0.056 0.000 0.749 519 L CB -2.046 40.052 42.059 0.065 0.000 0.890 519 L HN 0.765 nan 8.230 nan 0.000 0.431 520 E N -0.345 119.895 120.200 0.066 0.000 2.058 520 E HA -0.080 4.278 4.350 0.013 0.000 0.194 520 E C 2.591 179.227 176.600 0.061 0.000 0.997 520 E CA 2.734 59.176 56.400 0.070 0.000 0.801 520 E CB -1.234 nan 29.700 nan 0.000 0.746 520 E HN 1.362 nan 8.360 nan 0.000 0.450 521 A N 0.490 123.342 122.820 0.054 0.000 1.917 521 A HA 0.120 4.448 4.320 0.013 0.000 0.219 521 A C 2.855 180.467 177.584 0.047 0.000 1.182 521 A CA 3.432 55.497 52.037 0.048 0.000 0.633 521 A CB -1.111 17.916 19.000 0.044 0.000 0.819 521 A HN 1.352 nan 8.150 nan 0.000 0.448 522 L N -1.166 120.085 121.223 0.047 0.000 2.141 522 L HA 0.186 4.534 4.340 0.013 0.000 0.209 522 L C 2.727 179.623 176.870 0.044 0.000 1.094 522 L CA 2.500 57.365 54.840 0.043 0.000 0.763 522 L CB -2.459 39.624 42.059 0.040 0.000 0.908 522 L HN 0.744 nan 8.230 nan 0.000 0.437 523 R N 0.905 121.436 120.500 0.052 0.000 2.849 523 R HA 0.491 4.839 4.340 0.013 0.000 0.238 523 R C 0.937 177.275 176.300 0.063 0.000 1.403 523 R CA 0.774 56.909 56.100 0.058 0.000 1.303 523 R CB -2.187 28.156 30.300 0.071 0.000 1.191 523 R HN 1.096 nan 8.270 nan 0.000 0.533 524 E N 0.227 120.460 120.200 0.054 0.000 1.999 524 E HA 0.503 4.861 4.350 0.013 0.000 0.296 524 E C 1.084 177.719 176.600 0.059 0.000 1.187 524 E CA 0.289 56.722 56.400 0.054 0.000 1.229 524 E CB -0.129 29.597 29.700 0.042 0.000 1.131 524 E HN 0.783 nan 8.360 nan 0.000 0.478 525 A N 0.569 123.437 122.820 0.079 0.000 1.999 525 A HA 0.317 4.645 4.320 0.013 0.000 0.200 525 A C 0.952 178.624 177.584 0.147 0.000 1.363 525 A CA 0.453 52.542 52.037 0.087 0.000 0.844 525 A CB 0.258 19.299 19.000 0.070 0.000 0.954 525 A HN 0.608 nan 8.150 nan 0.000 0.481 526 H N 0.175 119.261 119.070 0.028 0.000 2.469 526 H HA 0.435 4.999 4.556 0.013 0.000 0.342 526 H C -1.942 173.404 175.328 0.030 0.000 1.115 526 H CA -2.269 53.796 56.048 0.028 0.000 1.204 526 H CB 1.848 31.628 29.762 0.030 0.000 1.492 526 H HN -0.044 nan 8.280 nan 0.000 0.499 527 P HA -0.211 nan 4.420 nan 0.000 0.218 527 P C 1.763 178.959 177.300 -0.173 0.000 1.146 527 P CA 1.113 64.102 63.100 -0.185 0.000 0.820 527 P CB 0.534 32.112 31.700 -0.204 0.000 0.778 528 I N -0.226 120.175 120.570 -0.281 0.000 2.194 528 I HA -0.229 3.949 4.170 0.013 0.000 0.246 528 I C 2.084 178.200 176.117 -0.002 0.000 1.093 528 I CA 1.415 62.654 61.300 -0.102 0.000 1.355 528 I CB -0.145 37.846 38.000 -0.015 0.000 1.046 528 I HN -0.209 nan 8.210 nan 0.000 0.413 529 V N 0.945 120.878 119.914 0.032 0.000 2.343 529 V HA -0.304 3.824 4.120 0.013 0.000 0.247 529 V C 2.428 178.546 176.094 0.039 0.000 1.051 529 V CA 2.278 64.613 62.300 0.057 0.000 1.036 529 V CB -0.877 30.992 31.823 0.077 0.000 0.654 529 V HN 0.552 nan 8.190 nan 0.000 0.451 530 E N 0.702 120.913 120.200 0.019 0.000 2.017 530 E HA -0.269 4.089 4.350 0.013 0.000 0.193 530 E C 2.289 178.900 176.600 0.018 0.000 0.997 530 E CA 1.604 58.014 56.400 0.017 0.000 0.804 530 E CB -0.102 29.600 29.700 0.003 0.000 0.757 530 E HN 0.590 nan 8.360 nan 0.000 0.448 531 K N 0.253 120.653 120.400 0.001 0.000 2.103 531 K HA -0.162 4.166 4.320 0.013 0.000 0.207 531 K C 2.294 178.913 176.600 0.032 0.000 1.048 531 K CA 1.493 57.782 56.287 0.004 0.000 0.930 531 K CB -0.227 32.258 32.500 -0.026 0.000 0.716 531 K HN 0.297 nan 8.250 nan 0.000 0.444 532 I N 1.216 121.805 120.570 0.030 0.000 2.142 532 I HA -0.303 3.875 4.170 0.013 0.000 0.240 532 I C 2.333 178.519 176.117 0.114 0.000 1.078 532 I CA 1.277 62.605 61.300 0.048 0.000 1.343 532 I CB -0.343 37.684 38.000 0.045 0.000 1.046 532 I HN 0.117 nan 8.210 nan 0.000 0.405 533 L N 0.164 121.438 121.223 0.084 0.000 2.081 533 L HA -0.292 4.056 4.340 0.013 0.000 0.212 533 L C 2.701 179.619 176.870 0.080 0.000 1.080 533 L CA 1.568 56.457 54.840 0.082 0.000 0.754 533 L CB -0.600 41.493 42.059 0.058 0.000 0.893 533 L HN 0.350 nan 8.230 nan 0.000 0.433 534 Q N -1.316 118.526 119.800 0.072 0.000 2.084 534 Q HA -0.270 4.078 4.340 0.013 0.000 0.202 534 Q C 2.097 178.139 176.000 0.071 0.000 0.978 534 Q CA 2.070 57.905 55.803 0.053 0.000 0.844 534 Q CB -0.363 28.398 28.738 0.039 0.000 0.898 534 Q HN 0.505 nan 8.270 nan 0.000 0.426 535 Y N 1.503 121.785 120.300 -0.030 0.000 2.097 535 Y HA -0.274 4.284 4.550 0.013 0.000 0.282 535 Y C 2.214 178.098 175.900 -0.027 0.000 1.152 535 Y CA 1.715 59.789 58.100 -0.043 0.000 1.136 535 Y CB -0.044 38.378 38.460 -0.063 0.000 0.975 535 Y HN -0.080 nan 8.280 nan 0.000 0.498 536 R N 0.292 120.892 120.500 0.166 0.000 2.096 536 R HA -0.201 4.147 4.340 0.013 0.000 0.240 536 R C 2.270 178.546 176.300 -0.040 0.000 1.139 536 R CA 1.887 58.020 56.100 0.056 0.000 0.952 536 R CB -0.429 29.939 30.300 0.113 0.000 0.854 536 R HN 0.536 nan 8.270 nan 0.000 0.436 537 E N 0.715 120.908 120.200 -0.011 0.000 2.012 537 E HA -0.214 4.144 4.350 0.013 0.000 0.197 537 E C 2.193 178.763 176.600 -0.050 0.000 1.007 537 E CA 1.330 57.721 56.400 -0.016 0.000 0.816 537 E CB -0.199 29.501 29.700 0.000 0.000 0.762 537 E HN 0.291 nan 8.360 nan 0.000 0.451 538 L N 0.702 121.875 121.223 -0.083 0.000 2.013 538 L HA -0.232 4.116 4.340 0.013 0.000 0.212 538 L C 2.713 179.496 176.870 -0.145 0.000 1.073 538 L CA 1.585 56.363 54.840 -0.104 0.000 0.753 538 L CB -0.956 41.030 42.059 -0.122 0.000 0.890 538 L HN 0.217 nan 8.230 nan 0.000 0.432 539 T N -0.536 113.863 114.554 -0.259 0.000 2.635 539 T HA -0.298 4.060 4.350 0.013 0.000 0.267 539 T C 1.891 176.513 174.700 -0.131 0.000 1.040 539 T CA 1.875 63.814 62.100 -0.270 0.000 1.156 539 T CB -0.202 68.421 68.868 -0.408 0.000 0.863 539 T HN 0.267 nan 8.240 nan 0.000 0.430 540 K N 0.317 120.665 120.400 -0.086 0.000 1.991 540 K HA -0.136 4.192 4.320 0.013 0.000 0.212 540 K C 2.232 178.838 176.600 0.009 0.000 1.049 540 K CA 1.362 57.631 56.287 -0.030 0.000 0.932 540 K CB -0.356 32.144 32.500 -0.001 0.000 0.717 540 K HN 0.108 nan 8.250 nan 0.000 0.441 541 L N 1.808 123.057 121.223 0.044 0.000 2.013 541 L HA -0.212 4.136 4.340 0.013 0.000 0.212 541 L C 2.527 179.457 176.870 0.099 0.000 1.073 541 L CA 1.874 56.794 54.840 0.133 0.000 0.753 541 L CB -0.661 41.448 42.059 0.083 0.000 0.890 541 L HN 0.245 nan 8.230 nan 0.000 0.432 542 K N -0.569 119.838 120.400 0.012 0.000 2.032 542 K HA -0.202 4.126 4.320 0.013 0.000 0.209 542 K C 2.135 178.725 176.600 -0.017 0.000 1.048 542 K CA 1.865 58.145 56.287 -0.012 0.000 0.927 542 K CB -0.085 32.379 32.500 -0.059 0.000 0.712 542 K HN 0.491 nan 8.250 nan 0.000 0.441 543 S N -1.198 114.479 115.700 -0.038 0.000 2.496 543 S HA -0.016 4.462 4.470 0.013 0.000 0.224 543 S C 1.662 176.215 174.600 -0.079 0.000 0.996 543 S CA 1.040 59.207 58.200 -0.055 0.000 0.927 543 S CB 0.229 63.392 63.200 -0.061 0.000 0.774 543 S HN 0.241 nan 8.310 nan 0.000 0.524 544 T N 0.107 114.608 114.554 -0.088 0.000 3.039 544 T HA 0.286 4.644 4.350 0.013 0.000 0.250 544 T C 0.734 175.184 174.700 -0.416 0.000 1.052 544 T CA 0.611 62.560 62.100 -0.251 0.000 1.125 544 T CB -0.129 68.570 68.868 -0.283 0.000 0.908 544 T HN 0.530 nan 8.240 nan 0.000 0.473 545 Y N -0.397 119.903 120.300 0.001 0.000 2.736 545 Y HA 0.450 5.008 4.550 0.013 0.000 0.272 545 Y C 1.879 177.785 175.900 0.010 0.000 1.118 545 Y CA -0.580 57.535 58.100 0.025 0.000 1.248 545 Y CB 0.034 38.524 38.460 0.051 0.000 1.437 545 Y HN 0.015 nan 8.280 nan 0.000 0.481 546 I N 0.410 121.068 120.570 0.147 0.000 2.110 546 I HA -0.267 3.911 4.170 0.013 0.000 0.236 546 I C 1.679 177.800 176.117 0.007 0.000 1.068 546 I CA 1.739 63.072 61.300 0.054 0.000 1.333 546 I CB -0.300 37.706 38.000 0.010 0.000 1.054 546 I HN 0.179 nan 8.210 nan 0.000 0.402 547 D N 0.787 121.180 120.400 -0.012 0.000 2.097 547 D HA -0.116 4.532 4.640 0.013 0.000 0.195 547 D C -0.252 176.030 176.300 -0.031 0.000 0.989 547 D CA 1.551 55.534 54.000 -0.029 0.000 0.827 547 D CB -1.749 39.028 40.800 -0.038 0.000 0.966 547 D HN 0.285 nan 8.370 nan 0.000 0.456 548 P HA -0.053 nan 4.420 nan 0.000 0.216 548 P C 1.876 179.159 177.300 -0.028 0.000 1.153 548 P CA 0.574 63.645 63.100 -0.048 0.000 0.848 548 P CB 0.001 31.654 31.700 -0.077 0.000 0.787 549 L N -0.580 120.639 121.223 -0.006 0.000 2.011 549 L HA -0.218 4.130 4.340 0.013 0.000 0.225 549 L C -0.255 176.615 176.870 0.000 0.000 1.084 549 L CA 2.603 57.446 54.840 0.004 0.000 0.791 549 L CB -2.604 39.454 42.059 -0.001 0.000 0.898 549 L HN 0.076 nan 8.230 nan 0.000 0.440 550 P HA -0.160 nan 4.420 nan 0.000 0.216 550 P C 0.888 178.204 177.300 0.026 0.000 1.150 550 P CA 1.465 64.567 63.100 0.004 0.000 0.843 550 P CB -0.061 31.636 31.700 -0.006 0.000 0.787 551 D N -1.148 119.257 120.400 0.008 0.000 2.312 551 D HA -0.023 4.625 4.640 0.013 0.000 0.211 551 D C 1.468 177.781 176.300 0.021 0.000 0.964 551 D CA 0.758 54.760 54.000 0.004 0.000 0.877 551 D CB -0.228 40.547 40.800 -0.041 0.000 0.924 551 D HN 0.270 nan 8.370 nan 0.000 0.515 552 L N 0.708 121.963 121.223 0.052 0.000 2.629 552 L HA 0.209 4.557 4.340 0.013 0.000 0.230 552 L C 0.645 177.740 176.870 0.375 0.000 1.151 552 L CA -0.116 54.800 54.840 0.127 0.000 0.924 552 L CB 0.244 42.346 42.059 0.071 0.000 1.137 552 L HN -0.181 nan 8.230 nan 0.000 0.457 553 I N -0.028 120.724 120.570 0.304 0.000 2.379 553 I HA 0.001 4.179 4.170 0.013 0.000 0.290 553 I C 0.456 176.803 176.117 0.383 0.000 1.063 553 I CA -0.392 61.082 61.300 0.291 0.000 1.351 553 I CB 0.429 38.512 38.000 0.138 0.000 1.410 553 I HN 0.077 nan 8.210 nan 0.000 0.505 554 H N 9.880 129.081 119.070 0.218 0.000 2.886 554 H HA 0.077 4.642 4.556 0.014 0.000 0.329 554 H C -1.450 173.803 175.328 -0.124 0.000 1.044 554 H CA -1.142 54.783 56.048 -0.205 0.000 1.456 554 H CB 1.028 30.556 29.762 -0.391 0.000 1.464 554 H HN 0.344 nan 8.280 nan 0.000 0.573 555 P HA -0.175 nan 4.420 nan 0.000 0.216 555 P C 0.762 177.914 177.300 -0.246 0.000 1.153 555 P CA 1.398 64.308 63.100 -0.317 0.000 0.848 555 P CB 0.339 31.847 31.700 -0.320 0.000 0.787 556 R N -0.340 119.960 120.500 -0.333 0.000 2.307 556 R HA 0.039 4.387 4.340 0.013 0.000 0.199 556 R C 1.837 178.159 176.300 0.037 0.000 1.000 556 R CA 1.547 57.598 56.100 -0.082 0.000 1.023 556 R CB -0.402 29.882 30.300 -0.028 0.000 0.908 556 R HN 0.394 nan 8.270 nan 0.000 0.473 557 T N -6.189 108.425 114.554 0.099 0.000 3.010 557 T HA 0.221 4.579 4.350 0.013 0.000 0.252 557 T C 1.479 176.215 174.700 0.059 0.000 0.963 557 T CA 0.429 62.596 62.100 0.112 0.000 0.952 557 T CB 0.949 69.975 68.868 0.265 0.000 1.182 557 T HN 0.204 nan 8.240 nan 0.000 0.495 558 G N 2.055 110.888 108.800 0.056 0.000 2.184 558 G HA2 -0.256 3.712 3.960 0.013 0.000 0.264 558 G HA3 -0.256 3.712 3.960 0.013 0.000 0.264 558 G C 0.154 175.064 174.900 0.016 0.000 0.975 558 G CA 0.298 45.412 45.100 0.023 0.000 0.642 558 G HN 0.763 nan 8.290 nan 0.000 0.536 559 R N -1.031 119.482 120.500 0.022 0.000 2.856 559 R HA 0.769 5.117 4.340 0.013 0.000 0.258 559 R C -0.378 175.877 176.300 -0.075 0.000 1.066 559 R CA -1.055 54.997 56.100 -0.079 0.000 1.045 559 R CB 1.350 31.529 30.300 -0.201 0.000 1.178 559 R HN 0.220 nan 8.270 nan 0.000 0.499 560 L N 1.409 122.561 121.223 -0.118 0.000 2.312 560 L HA 0.262 4.610 4.340 0.013 0.000 0.281 560 L C -0.847 175.917 176.870 -0.178 0.000 1.070 560 L CA 0.154 54.989 54.840 -0.008 0.000 0.805 560 L CB 0.785 42.869 42.059 0.042 0.000 1.174 560 L HN 0.507 nan 8.230 nan 0.000 0.434 561 H N 3.652 122.799 119.070 0.128 0.000 2.645 561 H HA 0.170 4.734 4.556 0.013 0.000 0.257 561 H C -0.401 174.965 175.328 0.062 0.000 1.269 561 H CA -0.398 55.697 56.048 0.078 0.000 1.409 561 H CB 1.037 30.812 29.762 0.022 0.000 1.434 561 H HN 0.668 nan 8.280 nan 0.000 0.505 562 T N 2.734 117.316 114.554 0.046 0.000 2.907 562 T HA 0.200 4.558 4.350 0.013 0.000 0.298 562 T C 0.524 175.048 174.700 -0.292 0.000 1.017 562 T CA -0.581 61.447 62.100 -0.120 0.000 1.118 562 T CB 0.524 69.263 68.868 -0.215 0.000 0.948 562 T HN 0.530 nan 8.240 nan 0.000 0.531 563 R N 2.871 123.215 120.500 -0.259 0.000 2.441 563 R HA 0.438 4.786 4.340 0.013 0.000 0.284 563 R C -0.909 175.140 176.300 -0.418 0.000 1.070 563 R CA -0.288 55.685 56.100 -0.211 0.000 1.047 563 R CB 0.620 30.879 30.300 -0.067 0.000 1.016 563 R HN 0.488 nan 8.270 nan 0.000 0.477 564 F N 0.930 120.888 119.950 0.012 0.000 2.507 564 F HA 0.302 4.837 4.527 0.013 0.000 0.325 564 F C 0.437 176.225 175.800 -0.020 0.000 1.116 564 F CA -0.880 57.116 58.000 -0.008 0.000 0.930 564 F CB 1.601 40.589 39.000 -0.021 0.000 1.146 564 F HN 0.375 nan 8.300 nan 0.000 0.447 565 N N 2.098 120.885 118.700 0.145 0.000 2.361 565 N HA 0.189 4.937 4.740 0.013 0.000 0.302 565 N C -0.022 175.492 175.510 0.007 0.000 1.074 565 N CA -0.229 52.848 53.050 0.045 0.000 0.850 565 N CB 2.129 40.618 38.487 0.003 0.000 1.228 565 N HN 0.838 nan 8.380 nan 0.000 0.491 566 Q N 0.741 120.501 119.800 -0.067 0.000 2.392 566 Q HA 0.106 4.454 4.340 0.013 0.000 0.219 566 Q C -0.243 175.540 176.000 -0.361 0.000 0.895 566 Q CA 0.582 56.306 55.803 -0.132 0.000 0.929 566 Q CB 0.406 29.085 28.738 -0.098 0.000 1.077 566 Q HN 0.708 nan 8.270 nan 0.000 0.532 567 T N -2.777 111.501 114.554 -0.461 0.000 3.514 567 T HA 0.726 5.084 4.350 0.013 0.000 0.259 567 T C 0.065 174.502 174.700 -0.437 0.000 1.466 567 T CA -0.021 61.495 62.100 -0.973 0.000 1.562 567 T CB 1.297 69.723 68.868 -0.737 0.000 0.924 567 T HN 0.150 nan 8.240 nan 0.000 0.678 568 A N 1.541 124.234 122.820 -0.213 0.000 1.933 568 A HA 0.470 4.798 4.320 0.013 0.000 0.198 568 A C 1.295 178.930 177.584 0.085 0.000 1.617 568 A CA 0.404 52.428 52.037 -0.021 0.000 1.039 568 A CB -0.067 18.924 19.000 -0.016 0.000 1.066 568 A HN 0.719 nan 8.150 nan 0.000 0.484 569 T N -2.367 112.257 114.554 0.116 0.000 2.913 569 T HA 0.574 4.932 4.350 0.013 0.000 0.287 569 T C 1.023 175.852 174.700 0.215 0.000 1.008 569 T CA 0.069 62.257 62.100 0.147 0.000 1.067 569 T CB 1.642 70.587 68.868 0.129 0.000 0.996 569 T HN 0.710 nan 8.240 nan 0.000 0.513 570 A N 1.532 124.442 122.820 0.149 0.000 2.172 570 A HA 0.102 4.430 4.320 0.013 0.000 0.216 570 A C 2.123 179.767 177.584 0.100 0.000 1.154 570 A CA 1.235 53.345 52.037 0.121 0.000 0.701 570 A CB -0.963 18.085 19.000 0.080 0.000 0.789 570 A HN 1.083 nan 8.150 nan 0.000 0.465 571 T N -5.830 108.797 114.554 0.123 0.000 3.084 571 T HA 0.447 4.805 4.350 0.013 0.000 0.270 571 T C 1.149 175.931 174.700 0.137 0.000 1.008 571 T CA 0.945 63.109 62.100 0.106 0.000 0.900 571 T CB 0.258 69.186 68.868 0.099 0.000 1.084 571 T HN 1.585 nan 8.240 nan 0.000 0.538 572 G N 1.629 110.562 108.800 0.221 0.000 2.143 572 G HA2 -0.255 3.713 3.960 0.013 0.000 0.249 572 G HA3 -0.255 3.713 3.960 0.013 0.000 0.249 572 G C 0.021 175.025 174.900 0.172 0.000 0.981 572 G CA -0.095 45.163 45.100 0.264 0.000 0.665 572 G HN 0.756 nan 8.290 nan 0.000 0.528 573 R N -0.303 120.285 120.500 0.146 0.000 2.410 573 R HA 0.647 4.995 4.340 0.013 0.000 0.288 573 R C 0.949 177.307 176.300 0.097 0.000 1.051 573 R CA -0.716 55.453 56.100 0.114 0.000 1.021 573 R CB 0.354 30.726 30.300 0.119 0.000 1.032 573 R HN 0.231 nan 8.270 nan 0.000 0.481 574 L N 2.478 123.750 121.223 0.082 0.000 2.461 574 L HA 0.155 4.503 4.340 0.013 0.000 0.272 574 L C 0.210 177.145 176.870 0.109 0.000 1.197 574 L CA 0.182 55.072 54.840 0.084 0.000 0.836 574 L CB 1.113 43.218 42.059 0.076 0.000 1.105 574 L HN 0.747 nan 8.230 nan 0.000 0.477 575 S N 0.531 116.298 115.700 0.111 0.000 2.566 575 S HA 0.783 5.261 4.470 0.013 0.000 0.298 575 S C -0.547 174.104 174.600 0.085 0.000 1.083 575 S CA -0.814 57.438 58.200 0.087 0.000 0.978 575 S CB 2.012 65.244 63.200 0.053 0.000 1.073 575 S HN 0.612 nan 8.310 nan 0.000 0.491 576 S N 0.992 116.700 115.700 0.014 0.000 2.600 576 S HA 0.917 5.395 4.470 0.013 0.000 0.300 576 S C -0.614 173.927 174.600 -0.099 0.000 1.087 576 S CA -0.708 57.415 58.200 -0.129 0.000 0.965 576 S CB 1.442 64.515 63.200 -0.213 0.000 1.089 576 S HN 0.839 nan 8.310 nan 0.000 0.496 577 S N 0.381 115.992 115.700 -0.148 0.000 2.556 577 S HA 0.549 5.027 4.470 0.013 0.000 0.271 577 S C -1.766 172.783 174.600 -0.085 0.000 1.135 577 S CA -0.892 57.258 58.200 -0.083 0.000 0.858 577 S CB 1.097 64.262 63.200 -0.058 0.000 1.114 577 S HN 0.853 nan 8.310 nan 0.000 0.468 578 D N 1.703 122.069 120.400 -0.056 0.000 3.038 578 D HA -0.117 4.531 4.640 0.013 0.000 0.229 578 D C -2.033 174.266 176.300 -0.002 0.000 1.182 578 D CA 0.371 54.346 54.000 -0.041 0.000 0.852 578 D CB -0.516 40.261 40.800 -0.038 0.000 0.932 578 D HN 0.325 nan 8.370 nan 0.000 0.406 579 P HA -0.084 nan 4.420 nan 0.000 0.200 579 P C 0.398 177.711 177.300 0.021 0.000 1.186 579 P CA 0.893 64.010 63.100 0.030 0.000 0.896 579 P CB 0.567 32.382 31.700 0.191 0.000 0.729 580 N N -1.839 116.930 118.700 0.114 0.000 4.569 580 N HA -0.007 4.741 4.740 0.013 0.000 0.134 580 N C 0.524 176.143 175.510 0.183 0.000 1.311 580 N CA 0.014 53.118 53.050 0.090 0.000 1.249 580 N CB -1.007 37.524 38.487 0.074 0.000 1.682 580 N HN -0.135 nan 8.380 nan 0.000 0.829 581 L N 0.723 122.008 121.223 0.104 0.000 2.129 581 L HA -0.227 4.121 4.340 0.013 0.000 0.212 581 L C 2.342 179.208 176.870 -0.006 0.000 1.087 581 L CA 1.581 56.465 54.840 0.074 0.000 0.757 581 L CB -0.287 41.803 42.059 0.051 0.000 0.896 581 L HN 0.569 nan 8.230 nan 0.000 0.434 582 Q N 1.010 120.793 119.800 -0.028 0.000 2.156 582 Q HA -0.236 4.112 4.340 0.013 0.000 0.211 582 Q C 1.516 177.563 176.000 0.078 0.000 0.995 582 Q CA 1.992 57.767 55.803 -0.046 0.000 0.877 582 Q CB -0.080 28.674 28.738 0.026 0.000 0.920 582 Q HN 0.446 nan 8.270 nan 0.000 0.416 583 N N -0.498 118.270 118.700 0.113 0.000 2.322 583 N HA 0.143 4.891 4.740 0.013 0.000 0.194 583 N C -0.627 174.881 175.510 -0.004 0.000 1.126 583 N CA 0.155 53.279 53.050 0.123 0.000 0.845 583 N CB 0.270 38.883 38.487 0.210 0.000 0.976 583 N HN 0.314 nan 8.380 nan 0.000 0.475 584 I N 2.270 122.746 120.570 -0.156 0.000 2.452 584 I HA 0.119 4.297 4.170 0.013 0.000 0.287 584 I C -1.875 174.128 176.117 -0.190 0.000 1.079 584 I CA -1.664 59.393 61.300 -0.405 0.000 1.387 584 I CB 0.490 38.245 38.000 -0.408 0.000 1.404 584 I HN -0.301 nan 8.210 nan 0.000 0.522 585 P HA -0.117 nan 4.420 nan 0.000 0.257 585 P C 0.906 178.141 177.300 -0.109 0.000 1.162 585 P CA 0.075 63.112 63.100 -0.106 0.000 0.762 585 P CB 0.310 31.953 31.700 -0.096 0.000 0.753 586 V N 3.714 123.577 119.914 -0.085 0.000 2.246 586 V HA -0.162 3.966 4.120 0.013 0.000 0.237 586 V C 1.069 177.101 176.094 -0.104 0.000 1.025 586 V CA 1.254 63.495 62.300 -0.098 0.000 0.993 586 V CB -0.655 31.097 31.823 -0.119 0.000 0.642 586 V HN 0.351 nan 8.190 nan 0.000 0.466 587 R N 1.385 121.837 120.500 -0.081 0.000 3.752 587 R HA 0.483 4.831 4.340 0.013 0.000 0.291 587 R C -0.467 175.804 176.300 -0.050 0.000 1.433 587 R CA 0.048 56.110 56.100 -0.064 0.000 1.518 587 R CB -0.072 30.202 30.300 -0.045 0.000 1.413 587 R HN 0.652 nan 8.270 nan 0.000 0.676 588 T N 1.077 115.597 114.554 -0.057 0.000 2.807 588 T HA 0.251 4.609 4.350 0.013 0.000 0.279 588 T C -1.754 172.922 174.700 -0.039 0.000 0.993 588 T CA -1.618 60.457 62.100 -0.042 0.000 0.970 588 T CB 2.437 71.279 68.868 -0.044 0.000 0.950 588 T HN -0.037 nan 8.240 nan 0.000 0.441 589 P HA -0.159 nan 4.420 nan 0.000 0.219 589 P C 1.520 178.812 177.300 -0.012 0.000 1.158 589 P CA 0.816 63.907 63.100 -0.015 0.000 0.895 589 P CB 0.162 31.858 31.700 -0.007 0.000 0.792 590 L N -0.952 120.261 121.223 -0.017 0.000 2.027 590 L HA -0.054 4.294 4.340 0.013 0.000 0.206 590 L C 2.517 179.371 176.870 -0.026 0.000 1.074 590 L CA 2.375 57.207 54.840 -0.014 0.000 0.745 590 L CB -1.641 40.406 42.059 -0.021 0.000 0.898 590 L HN -0.022 nan 8.230 nan 0.000 0.433 591 G N -1.487 107.278 108.800 -0.058 0.000 2.513 591 G HA2 -0.344 3.624 3.960 0.013 0.000 0.219 591 G HA3 -0.344 3.624 3.960 0.013 0.000 0.219 591 G C 1.440 176.281 174.900 -0.099 0.000 1.160 591 G CA 1.025 46.065 45.100 -0.101 0.000 0.767 591 G HN 0.512 nan 8.290 nan 0.000 0.571 592 Q N -0.144 119.606 119.800 -0.083 0.000 2.096 592 Q HA -0.077 4.271 4.340 0.013 0.000 0.204 592 Q C 2.814 178.804 176.000 -0.018 0.000 0.982 592 Q CA 1.207 56.959 55.803 -0.085 0.000 0.850 592 Q CB -0.213 28.489 28.738 -0.060 0.000 0.901 592 Q HN 0.439 nan 8.270 nan 0.000 0.422 593 R N 0.293 120.816 120.500 0.039 0.000 2.120 593 R HA -0.100 4.248 4.340 0.013 0.000 0.234 593 R C 2.216 178.655 176.300 0.232 0.000 1.123 593 R CA 1.122 57.312 56.100 0.150 0.000 0.975 593 R CB -0.342 30.049 30.300 0.151 0.000 0.866 593 R HN 0.331 nan 8.270 nan 0.000 0.446 594 I N 0.397 121.050 120.570 0.139 0.000 2.252 594 I HA -0.226 3.952 4.170 0.013 0.000 0.245 594 I C 2.395 178.691 176.117 0.298 0.000 1.102 594 I CA 1.188 62.603 61.300 0.192 0.000 1.385 594 I CB -0.280 37.770 38.000 0.084 0.000 1.064 594 I HN 0.104 nan 8.210 nan 0.000 0.414 595 R N 0.330 120.923 120.500 0.156 0.000 2.127 595 R HA -0.158 4.190 4.340 0.013 0.000 0.238 595 R C 2.399 178.914 176.300 0.358 0.000 1.134 595 R CA 0.820 57.036 56.100 0.193 0.000 0.975 595 R CB -0.372 29.724 30.300 -0.341 0.000 0.865 595 R HN 0.245 nan 8.270 nan 0.000 0.447 596 R N 0.997 121.599 120.500 0.171 0.000 2.200 596 R HA -0.090 4.258 4.340 0.013 0.000 0.234 596 R C 1.776 178.070 176.300 -0.010 0.000 1.127 596 R CA 1.463 57.575 56.100 0.021 0.000 0.989 596 R CB -0.219 29.975 30.300 -0.176 0.000 0.869 596 R HN 0.241 nan 8.270 nan 0.000 0.459 597 A N 0.247 123.174 122.820 0.177 0.000 1.969 597 A HA -0.060 4.268 4.320 0.013 0.000 0.218 597 A C 0.572 178.160 177.584 0.006 0.000 1.169 597 A CA 0.448 52.558 52.037 0.122 0.000 0.635 597 A CB -0.327 18.747 19.000 0.123 0.000 0.810 597 A HN 0.187 nan 8.150 nan 0.000 0.445 598 F N 1.167 121.219 119.950 0.170 0.000 2.466 598 F HA 0.411 4.946 4.527 0.013 0.000 0.363 598 F C 0.494 176.345 175.800 0.085 0.000 1.109 598 F CA -0.265 57.818 58.000 0.139 0.000 1.161 598 F CB 0.207 39.338 39.000 0.218 0.000 1.117 598 F HN 0.252 nan 8.300 nan 0.000 0.539 599 I N 0.230 120.884 120.570 0.140 0.000 2.957 599 I HA 0.947 5.125 4.170 0.013 0.000 0.310 599 I C -0.459 175.688 176.117 0.049 0.000 1.063 599 I CA -1.397 59.953 61.300 0.084 0.000 1.033 599 I CB 1.776 39.797 38.000 0.036 0.000 1.230 599 I HN 0.459 nan 8.210 nan 0.000 0.447 600 A N 1.989 124.839 122.820 0.050 0.000 2.271 600 A HA 0.470 4.798 4.320 0.013 0.000 0.288 600 A C -0.163 177.431 177.584 0.016 0.000 1.094 600 A CA -0.252 51.810 52.037 0.043 0.000 0.828 600 A CB 0.671 19.739 19.000 0.113 0.000 1.091 600 A HN 0.802 nan 8.150 nan 0.000 0.493 601 E N 0.210 120.379 120.200 -0.052 0.000 2.390 601 E HA 0.231 4.589 4.350 0.013 0.000 0.261 601 E C -0.164 176.500 176.600 0.107 0.000 1.076 601 E CA -0.059 56.275 56.400 -0.111 0.000 0.905 601 E CB 0.501 29.883 29.700 -0.530 0.000 0.984 601 E HN 0.508 nan 8.360 nan 0.000 0.427 602 E N 1.846 122.104 120.200 0.096 0.000 2.614 602 E HA 0.208 4.566 4.350 0.013 0.000 0.245 602 E C 0.557 177.313 176.600 0.261 0.000 1.039 602 E CA 1.641 58.124 56.400 0.138 0.000 0.948 602 E CB -0.418 29.335 29.700 0.089 0.000 0.937 602 E HN 0.711 nan 8.360 nan 0.000 0.498 603 G N 2.742 111.674 108.800 0.221 0.000 2.159 603 G HA2 -0.240 3.728 3.960 0.013 0.000 0.227 603 G HA3 -0.240 3.728 3.960 0.013 0.000 0.227 603 G C -0.518 174.467 174.900 0.142 0.000 0.986 603 G CA -0.102 45.100 45.100 0.170 0.000 0.651 603 G HN 0.398 nan 8.290 nan 0.000 0.523 604 W N -0.625 120.674 121.300 -0.001 0.000 2.850 604 W HA 0.862 5.530 4.660 0.013 0.000 0.349 604 W C 0.203 176.721 176.519 -0.002 0.000 1.133 604 W CA -1.056 56.287 57.345 -0.004 0.000 1.117 604 W CB 1.096 30.553 29.460 -0.005 0.000 1.442 604 W HN 0.082 nan 8.180 nan 0.000 0.575 605 L N 1.245 122.614 121.223 0.245 0.000 2.359 605 L HA 0.554 4.902 4.340 0.013 0.000 0.256 605 L C -0.891 176.060 176.870 0.134 0.000 1.026 605 L CA -1.236 53.689 54.840 0.141 0.000 0.828 605 L CB 1.920 44.023 42.059 0.074 0.000 1.406 605 L HN 0.096 nan 8.230 nan 0.000 0.413 606 L N 2.123 123.400 121.223 0.090 0.000 2.272 606 L HA 0.494 4.842 4.340 0.013 0.000 0.289 606 L C -0.856 176.042 176.870 0.047 0.000 1.032 606 L CA -0.765 54.109 54.840 0.056 0.000 0.810 606 L CB 1.815 43.896 42.059 0.037 0.000 1.205 606 L HN 0.226 nan 8.230 nan 0.000 0.422 607 V N 3.123 123.053 119.914 0.027 0.000 2.347 607 V HA 0.549 4.677 4.120 0.013 0.000 0.280 607 V C 0.301 176.399 176.094 0.007 0.000 1.021 607 V CA -0.506 61.807 62.300 0.022 0.000 0.847 607 V CB 1.363 33.194 31.823 0.013 0.000 0.990 607 V HN 0.828 nan 8.190 nan 0.000 0.444 608 A N 6.671 129.514 122.820 0.039 0.000 2.287 608 A HA 0.897 5.225 4.320 0.013 0.000 0.317 608 A C -0.854 176.755 177.584 0.041 0.000 1.220 608 A CA -0.451 51.621 52.037 0.059 0.000 0.835 608 A CB 0.616 19.726 19.000 0.183 0.000 1.180 608 A HN 0.781 nan 8.150 nan 0.000 0.500 609 L N 2.082 123.305 121.223 -0.000 0.000 2.322 609 L HA 0.620 4.968 4.340 0.013 0.000 0.281 609 L C -0.542 176.290 176.870 -0.063 0.000 1.014 609 L CA -0.457 54.352 54.840 -0.052 0.000 0.815 609 L CB 1.951 43.941 42.059 -0.115 0.000 1.247 609 L HN 0.683 nan 8.230 nan 0.000 0.421 610 D N 0.410 120.774 120.400 -0.060 0.000 2.738 610 D HA 0.346 4.994 4.640 0.013 0.000 0.237 610 D C -1.487 174.800 176.300 -0.022 0.000 1.123 610 D CA -0.382 53.609 54.000 -0.015 0.000 0.856 610 D CB 1.413 42.252 40.800 0.065 0.000 1.552 610 D HN 0.149 nan 8.370 nan 0.000 0.480 611 Y N 1.421 121.758 120.300 0.061 0.000 2.404 611 Y HA 0.291 4.849 4.550 0.013 0.000 0.344 611 Y C 0.599 176.526 175.900 0.045 0.000 0.995 611 Y CA -0.442 57.684 58.100 0.044 0.000 1.201 611 Y CB 1.239 39.722 38.460 0.038 0.000 1.151 611 Y HN 0.177 nan 8.280 nan 0.000 0.517 612 S N 4.477 120.312 115.700 0.226 0.000 2.465 612 S HA 0.050 4.528 4.470 0.013 0.000 0.280 612 S C 0.104 174.772 174.600 0.113 0.000 1.232 612 S CA -0.536 57.756 58.200 0.153 0.000 1.066 612 S CB -0.058 63.223 63.200 0.134 0.000 0.929 612 S HN 0.717 nan 8.310 nan 0.000 0.494 613 Q N 0.966 120.845 119.800 0.132 0.000 2.416 613 Q HA -0.239 4.109 4.340 0.013 0.000 0.319 613 Q C 0.773 176.772 176.000 -0.002 0.000 1.318 613 Q CA 0.404 56.280 55.803 0.122 0.000 0.915 613 Q CB -1.607 27.246 28.738 0.192 0.000 1.184 613 Q HN 0.824 nan 8.270 nan 0.000 0.444 614 I N -0.219 120.341 120.570 -0.016 0.000 2.208 614 I HA -0.344 3.834 4.170 0.013 0.000 0.245 614 I C 1.930 177.971 176.117 -0.126 0.000 1.097 614 I CA 1.865 63.084 61.300 -0.134 0.000 1.363 614 I CB 0.113 38.004 38.000 -0.181 0.000 1.051 614 I HN 0.444 nan 8.210 nan 0.000 0.413 615 E N 0.521 120.696 120.200 -0.041 0.000 2.085 615 E HA -0.247 4.111 4.350 0.013 0.000 0.194 615 E C 2.246 178.814 176.600 -0.053 0.000 0.994 615 E CA 1.453 57.834 56.400 -0.033 0.000 0.801 615 E CB -0.167 29.532 29.700 -0.001 0.000 0.743 615 E HN 0.542 nan 8.360 nan 0.000 0.453 616 L N 0.450 121.663 121.223 -0.017 0.000 2.056 616 L HA -0.153 4.195 4.340 0.013 0.000 0.207 616 L C 2.543 179.346 176.870 -0.112 0.000 1.078 616 L CA 1.121 55.969 54.840 0.014 0.000 0.749 616 L CB -0.270 41.902 42.059 0.189 0.000 0.901 616 L HN 0.042 nan 8.230 nan 0.000 0.433 617 R N -0.705 119.575 120.500 -0.366 0.000 2.096 617 R HA -0.119 4.229 4.340 0.013 0.000 0.235 617 R C 2.224 178.359 176.300 -0.275 0.000 1.127 617 R CA 1.124 56.883 56.100 -0.568 0.000 0.968 617 R CB -0.542 29.327 30.300 -0.718 0.000 0.861 617 R HN 0.184 nan 8.270 nan 0.000 0.440 618 V N 1.505 121.291 119.914 -0.214 0.000 2.295 618 V HA -0.229 3.899 4.120 0.013 0.000 0.246 618 V C 2.226 178.213 176.094 -0.179 0.000 1.049 618 V CA 1.520 63.725 62.300 -0.158 0.000 1.024 618 V CB -0.472 31.278 31.823 -0.122 0.000 0.648 618 V HN 0.218 nan 8.190 nan 0.000 0.447 619 L N 1.011 122.108 121.223 -0.210 0.000 1.989 619 L HA -0.163 4.185 4.340 0.013 0.000 0.211 619 L C 2.509 179.178 176.870 -0.335 0.000 1.071 619 L CA 2.517 57.154 54.840 -0.338 0.000 0.749 619 L CB -1.115 40.814 42.059 -0.217 0.000 0.890 619 L HN 0.244 nan 8.230 nan 0.000 0.431 620 A N -1.314 121.395 122.820 -0.184 0.000 1.903 620 A HA -0.376 3.952 4.320 0.013 0.000 0.219 620 A C 2.323 179.827 177.584 -0.134 0.000 1.191 620 A CA 2.263 54.226 52.037 -0.124 0.000 0.638 620 A CB -1.215 17.794 19.000 0.016 0.000 0.823 620 A HN 0.766 nan 8.150 nan 0.000 0.451 621 H N -0.478 118.468 119.070 -0.206 0.000 2.357 621 H HA 0.056 4.620 4.556 0.013 0.000 0.301 621 H C 1.757 176.950 175.328 -0.226 0.000 1.082 621 H CA 1.851 57.792 56.048 -0.178 0.000 1.342 621 H CB -0.192 29.480 29.762 -0.151 0.000 1.389 621 H HN 0.377 nan 8.280 nan 0.000 0.511 622 L N -0.184 120.854 121.223 -0.310 0.000 2.141 622 L HA -0.104 4.244 4.340 0.013 0.000 0.209 622 L C 2.475 178.957 176.870 -0.647 0.000 1.094 622 L CA 1.306 55.864 54.840 -0.470 0.000 0.763 622 L CB -0.303 41.357 42.059 -0.665 0.000 0.908 622 L HN 0.413 nan 8.230 nan 0.000 0.437 623 S N -1.045 114.258 115.700 -0.661 0.000 2.458 623 S HA 0.114 4.592 4.470 0.013 0.000 0.223 623 S C 1.618 176.112 174.600 -0.177 0.000 1.019 623 S CA 0.376 58.343 58.200 -0.389 0.000 0.937 623 S CB 0.182 63.197 63.200 -0.308 0.000 0.788 623 S HN 0.442 nan 8.310 nan 0.000 0.511 624 G N 2.091 110.764 108.800 -0.211 0.000 2.221 624 G HA2 -0.249 3.719 3.960 0.013 0.000 0.265 624 G HA3 -0.249 3.719 3.960 0.013 0.000 0.265 624 G C -0.334 174.510 174.900 -0.092 0.000 1.041 624 G CA 0.311 45.320 45.100 -0.151 0.000 0.807 624 G HN 0.663 nan 8.290 nan 0.000 0.502 625 D N 0.045 120.388 120.400 -0.094 0.000 2.344 625 D HA 0.266 4.914 4.640 0.013 0.000 0.253 625 D C 1.497 177.767 176.300 -0.049 0.000 1.255 625 D CA -0.242 53.722 54.000 -0.061 0.000 0.894 625 D CB 0.525 41.285 40.800 -0.067 0.000 1.067 625 D HN 0.378 nan 8.370 nan 0.000 0.492 626 E N 2.804 122.984 120.200 -0.033 0.000 2.114 626 E HA -0.240 4.118 4.350 0.013 0.000 0.199 626 E C 1.480 178.076 176.600 -0.005 0.000 1.008 626 E CA 1.417 57.809 56.400 -0.014 0.000 0.810 626 E CB 0.080 29.778 29.700 -0.003 0.000 0.739 626 E HN 0.503 nan 8.360 nan 0.000 0.456 627 N N 0.241 118.926 118.700 -0.026 0.000 2.039 627 N HA -0.136 4.612 4.740 0.013 0.000 0.193 627 N C 1.917 177.413 175.510 -0.023 0.000 1.044 627 N CA 0.880 53.916 53.050 -0.023 0.000 0.847 627 N CB -0.571 37.778 38.487 -0.230 0.000 1.030 627 N HN 0.133 nan 8.380 nan 0.000 0.422 628 L N 1.090 122.238 121.223 -0.125 0.000 2.013 628 L HA -0.174 4.174 4.340 0.013 0.000 0.212 628 L C 2.228 179.051 176.870 -0.078 0.000 1.073 628 L CA 1.119 55.789 54.840 -0.283 0.000 0.753 628 L CB -0.376 41.460 42.059 -0.372 0.000 0.890 628 L HN 0.161 nan 8.230 nan 0.000 0.432 629 I N -0.769 119.803 120.570 0.002 0.000 2.151 629 I HA -0.390 3.788 4.170 0.013 0.000 0.243 629 I C 2.766 178.930 176.117 0.078 0.000 1.080 629 I CA 1.421 62.772 61.300 0.084 0.000 1.339 629 I CB -0.399 37.624 38.000 0.039 0.000 1.039 629 I HN 0.277 nan 8.210 nan 0.000 0.409 630 R N 0.702 121.223 120.500 0.035 0.000 2.091 630 R HA -0.163 4.185 4.340 0.013 0.000 0.238 630 R C 2.298 178.601 176.300 0.005 0.000 1.136 630 R CA 1.545 57.669 56.100 0.039 0.000 0.959 630 R CB -0.194 30.142 30.300 0.060 0.000 0.856 630 R HN 0.173 nan 8.270 nan 0.000 0.437 631 V N 0.555 120.421 119.914 -0.080 0.000 2.282 631 V HA -0.281 3.846 4.120 0.013 0.000 0.249 631 V C 1.999 177.937 176.094 -0.260 0.000 1.057 631 V CA 1.963 64.130 62.300 -0.222 0.000 1.032 631 V CB -0.573 30.977 31.823 -0.454 0.000 0.645 631 V HN 0.245 nan 8.190 nan 0.000 0.447 632 F N -0.007 119.933 119.950 -0.016 0.000 2.187 632 F HA -0.069 4.466 4.527 0.014 0.000 0.295 632 F C 2.610 178.410 175.800 0.001 0.000 1.091 632 F CA 1.146 59.138 58.000 -0.015 0.000 1.308 632 F CB -0.761 38.222 39.000 -0.029 0.000 1.030 632 F HN 0.117 nan 8.300 nan 0.000 0.487 633 Q N 0.007 119.911 119.800 0.172 0.000 2.170 633 Q HA -0.162 4.186 4.340 0.013 0.000 0.203 633 Q C 1.675 177.719 176.000 0.073 0.000 0.976 633 Q CA 1.158 57.025 55.803 0.106 0.000 0.858 633 Q CB -0.165 28.620 28.738 0.078 0.000 0.907 633 Q HN 0.393 nan 8.270 nan 0.000 0.433 634 E N -0.688 119.545 120.200 0.054 0.000 2.442 634 E HA 0.012 4.370 4.350 0.013 0.000 0.195 634 E C 0.999 177.620 176.600 0.034 0.000 1.030 634 E CA 0.669 57.089 56.400 0.034 0.000 0.869 634 E CB 0.453 30.165 29.700 0.021 0.000 0.857 634 E HN 0.481 nan 8.360 nan 0.000 0.505 635 G N 2.527 111.356 108.800 0.050 0.000 2.198 635 G HA2 -0.340 3.628 3.960 0.013 0.000 0.260 635 G HA3 -0.340 3.628 3.960 0.013 0.000 0.260 635 G C 0.150 175.063 174.900 0.021 0.000 1.025 635 G CA 0.506 45.641 45.100 0.057 0.000 0.769 635 G HN 0.179 nan 8.290 nan 0.000 0.507 636 R N -0.051 120.436 120.500 -0.022 0.000 2.528 636 R HA 0.361 4.709 4.340 0.013 0.000 0.271 636 R C -0.011 176.245 176.300 -0.074 0.000 1.056 636 R CA -0.744 55.335 56.100 -0.035 0.000 1.117 636 R CB 0.710 30.990 30.300 -0.033 0.000 1.085 636 R HN 0.237 nan 8.270 nan 0.000 0.530 637 D N 2.107 122.480 120.400 -0.046 0.000 2.363 637 D HA -0.070 4.578 4.640 0.013 0.000 0.263 637 D C 1.065 177.290 176.300 -0.125 0.000 1.258 637 D CA -0.008 53.955 54.000 -0.061 0.000 0.907 637 D CB 0.769 41.566 40.800 -0.004 0.000 1.107 637 D HN 0.346 nan 8.370 nan 0.000 0.495 638 I N 5.960 126.377 120.570 -0.256 0.000 2.113 638 I HA -0.333 3.845 4.170 0.013 0.000 0.242 638 I C 1.900 177.904 176.117 -0.187 0.000 1.064 638 I CA 1.778 62.866 61.300 -0.352 0.000 1.320 638 I CB -0.317 37.394 38.000 -0.482 0.000 1.028 638 I HN 0.532 nan 8.210 nan 0.000 0.406 639 H N -0.167 118.884 119.070 -0.033 0.000 2.353 639 H HA -0.089 4.475 4.556 0.013 0.000 0.300 639 H C 2.266 177.617 175.328 0.038 0.000 1.090 639 H CA 1.949 57.991 56.048 -0.011 0.000 1.327 639 H CB -1.194 28.548 29.762 -0.033 0.000 1.383 639 H HN 0.365 nan 8.280 nan 0.000 0.508 640 T N 1.725 116.360 114.554 0.135 0.000 2.674 640 T HA -0.118 4.240 4.350 0.013 0.000 0.265 640 T C 1.884 176.652 174.700 0.113 0.000 1.039 640 T CA 1.318 63.479 62.100 0.102 0.000 1.150 640 T CB 0.015 68.918 68.868 0.058 0.000 0.864 640 T HN 0.348 nan 8.240 nan 0.000 0.427 641 E N 1.049 121.309 120.200 0.101 0.000 2.085 641 E HA -0.106 4.252 4.350 0.013 0.000 0.194 641 E C 2.495 179.282 176.600 0.312 0.000 0.994 641 E CA 1.287 57.795 56.400 0.180 0.000 0.801 641 E CB -0.959 28.833 29.700 0.154 0.000 0.743 641 E HN 0.464 nan 8.360 nan 0.000 0.453 642 T N 1.574 116.285 114.554 0.262 0.000 2.652 642 T HA -0.175 4.183 4.350 0.013 0.000 0.267 642 T C 1.966 176.807 174.700 0.235 0.000 1.039 642 T CA 1.901 64.183 62.100 0.303 0.000 1.153 642 T CB -0.360 68.686 68.868 0.297 0.000 0.863 642 T HN 0.328 nan 8.240 nan 0.000 0.428 643 A N 1.239 124.199 122.820 0.232 0.000 1.865 643 A HA -0.154 4.174 4.320 0.013 0.000 0.217 643 A C 2.571 180.335 177.584 0.299 0.000 1.191 643 A CA 2.459 54.685 52.037 0.314 0.000 0.623 643 A CB -1.394 17.773 19.000 0.277 0.000 0.826 643 A HN 0.478 nan 8.150 nan 0.000 0.444 644 S N -1.561 114.245 115.700 0.176 0.000 2.372 644 S HA -0.278 4.200 4.470 0.013 0.000 0.227 644 S C 1.739 176.324 174.600 -0.024 0.000 1.044 644 S CA 2.006 60.238 58.200 0.053 0.000 1.050 644 S CB -0.555 62.629 63.200 -0.026 0.000 0.901 644 S HN 0.665 nan 8.310 nan 0.000 0.447 645 W N 1.205 122.452 121.300 -0.088 0.000 2.381 645 W HA 0.045 4.713 4.660 0.014 0.000 0.321 645 W C 2.796 179.150 176.519 -0.276 0.000 1.196 645 W CA 1.322 58.541 57.345 -0.210 0.000 1.304 645 W CB -0.570 28.678 29.460 -0.353 0.000 1.166 645 W HN 0.280 nan 8.180 nan 0.000 0.473 646 M N -1.224 118.316 119.600 -0.099 0.000 2.143 646 M HA -0.241 4.247 4.480 0.013 0.000 0.258 646 M C 1.256 177.179 176.300 -0.629 0.000 1.071 646 M CA 1.778 56.791 55.300 -0.478 0.000 1.088 646 M CB -0.811 31.307 32.600 -0.804 0.000 1.360 646 M HN -0.027 nan 8.290 nan 0.000 0.404 647 F N -0.634 119.236 119.950 -0.133 0.000 2.695 647 F HA 0.351 4.886 4.527 0.013 0.000 0.303 647 F C 1.511 177.244 175.800 -0.112 0.000 1.091 647 F CA 0.114 58.034 58.000 -0.133 0.000 1.300 647 F CB -0.308 38.618 39.000 -0.123 0.000 1.071 647 F HN 0.274 nan 8.300 nan 0.000 0.578 648 G N 1.736 110.529 108.800 -0.012 0.000 2.338 648 G HA2 -0.199 3.769 3.960 0.013 0.000 0.296 648 G HA3 -0.199 3.769 3.960 0.013 0.000 0.296 648 G C -0.481 174.379 174.900 -0.066 0.000 1.040 648 G CA 0.230 45.279 45.100 -0.085 0.000 1.004 648 G HN 0.216 nan 8.290 nan 0.000 0.509 649 V N 0.384 120.266 119.914 -0.054 0.000 2.709 649 V HA 0.521 4.649 4.120 0.013 0.000 0.308 649 V C -1.922 174.119 176.094 -0.088 0.000 1.062 649 V CA -1.750 60.518 62.300 -0.053 0.000 0.901 649 V CB 2.522 34.336 31.823 -0.016 0.000 1.003 649 V HN 0.161 nan 8.190 nan 0.000 0.425 650 P HA 0.240 nan 4.420 nan 0.000 0.269 650 P C 0.742 178.002 177.300 -0.067 0.000 1.215 650 P CA -0.150 62.891 63.100 -0.099 0.000 0.780 650 P CB 0.583 32.233 31.700 -0.083 0.000 0.898 651 R N 1.384 121.848 120.500 -0.061 0.000 2.162 651 R HA -0.278 4.070 4.340 0.013 0.000 0.245 651 R C 1.757 178.042 176.300 -0.025 0.000 1.129 651 R CA 2.006 58.086 56.100 -0.032 0.000 0.940 651 R CB -0.843 29.441 30.300 -0.026 0.000 0.875 651 R HN 0.529 nan 8.270 nan 0.000 0.437 652 E N 0.187 120.369 120.200 -0.030 0.000 2.208 652 E HA -0.185 4.173 4.350 0.013 0.000 0.202 652 E C 1.003 177.586 176.600 -0.027 0.000 1.014 652 E CA 1.647 58.032 56.400 -0.025 0.000 0.819 652 E CB -0.071 29.613 29.700 -0.027 0.000 0.735 652 E HN 0.467 nan 8.360 nan 0.000 0.469 653 A N 0.353 123.153 122.820 -0.034 0.000 2.842 653 A HA 0.289 4.617 4.320 0.013 0.000 0.298 653 A C 0.150 177.705 177.584 -0.048 0.000 1.293 653 A CA -0.440 51.573 52.037 -0.040 0.000 0.959 653 A CB -0.219 18.755 19.000 -0.044 0.000 1.119 653 A HN 0.067 nan 8.150 nan 0.000 0.564 654 V N -0.804 119.089 119.914 -0.036 0.000 2.387 654 V HA 0.290 4.418 4.120 0.013 0.000 0.260 654 V C -0.265 175.797 176.094 -0.054 0.000 1.054 654 V CA -0.730 61.547 62.300 -0.040 0.000 0.967 654 V CB 0.193 32.015 31.823 -0.001 0.000 1.036 654 V HN 0.443 nan 8.190 nan 0.000 0.481 655 D N 7.368 127.708 120.400 -0.100 0.000 2.425 655 D HA 0.234 4.882 4.640 0.013 0.000 0.247 655 D C -0.843 175.414 176.300 -0.070 0.000 1.147 655 D CA -1.277 52.665 54.000 -0.096 0.000 0.879 655 D CB 1.506 42.219 40.800 -0.146 0.000 1.179 655 D HN 0.421 nan 8.370 nan 0.000 0.456 656 P HA -0.194 nan 4.420 nan 0.000 0.218 656 P C 1.404 178.694 177.300 -0.016 0.000 1.146 656 P CA 1.110 64.200 63.100 -0.017 0.000 0.813 656 P CB 0.168 31.863 31.700 -0.008 0.000 0.778 657 L N -1.873 119.330 121.223 -0.034 0.000 2.156 657 L HA -0.067 4.281 4.340 0.013 0.000 0.208 657 L C 2.913 179.774 176.870 -0.015 0.000 1.095 657 L CA 1.199 56.028 54.840 -0.018 0.000 0.770 657 L CB -0.799 41.245 42.059 -0.026 0.000 0.914 657 L HN -0.087 nan 8.230 nan 0.000 0.439 658 M N -1.033 118.507 119.600 -0.100 0.000 2.086 658 M HA -0.168 4.320 4.480 0.013 0.000 0.261 658 M C 2.443 178.791 176.300 0.080 0.000 1.067 658 M CA 1.549 56.773 55.300 -0.125 0.000 1.116 658 M CB -0.449 31.933 32.600 -0.364 0.000 1.348 658 M HN 0.099 nan 8.290 nan 0.000 0.407 659 R N 0.147 120.670 120.500 0.039 0.000 2.103 659 R HA -0.157 4.191 4.340 0.013 0.000 0.242 659 R C 2.251 178.562 176.300 0.019 0.000 1.142 659 R CA 1.614 57.748 56.100 0.056 0.000 0.960 659 R CB -0.649 29.676 30.300 0.041 0.000 0.858 659 R HN 0.432 nan 8.270 nan 0.000 0.439 660 R N 0.255 120.765 120.500 0.017 0.000 2.083 660 R HA -0.127 4.221 4.340 0.013 0.000 0.237 660 R C 2.162 178.475 176.300 0.022 0.000 1.137 660 R CA 1.683 57.785 56.100 0.002 0.000 0.951 660 R CB -0.281 30.032 30.300 0.022 0.000 0.851 660 R HN 0.207 nan 8.270 nan 0.000 0.434 661 A N 0.789 123.675 122.820 0.110 0.000 1.883 661 A HA -0.162 4.166 4.320 0.013 0.000 0.217 661 A C 2.387 180.048 177.584 0.128 0.000 1.186 661 A CA 1.924 54.079 52.037 0.198 0.000 0.624 661 A CB -0.931 18.325 19.000 0.426 0.000 0.822 661 A HN 0.580 nan 8.150 nan 0.000 0.444 662 A N -0.190 122.703 122.820 0.120 0.000 1.865 662 A HA -0.209 4.119 4.320 0.013 0.000 0.217 662 A C 2.152 179.680 177.584 -0.093 0.000 1.191 662 A CA 2.203 54.289 52.037 0.082 0.000 0.623 662 A CB -0.619 18.475 19.000 0.157 0.000 0.826 662 A HN 0.577 nan 8.150 nan 0.000 0.444 663 K N -0.977 119.239 120.400 -0.307 0.000 2.059 663 K HA -0.201 4.127 4.320 0.013 0.000 0.212 663 K C 2.063 178.333 176.600 -0.549 0.000 1.050 663 K CA 2.165 57.948 56.287 -0.841 0.000 0.927 663 K CB -0.483 31.557 32.500 -0.767 0.000 0.714 663 K HN 0.485 nan 8.250 nan 0.000 0.447 664 T N 1.750 116.182 114.554 -0.203 0.000 2.622 664 T HA -0.150 4.208 4.350 0.013 0.000 0.266 664 T C 1.916 176.582 174.700 -0.057 0.000 1.047 664 T CA 1.819 63.892 62.100 -0.045 0.000 1.159 664 T CB -0.251 68.628 68.868 0.019 0.000 0.863 664 T HN 0.215 nan 8.240 nan 0.000 0.422 665 I N 1.476 121.993 120.570 -0.088 0.000 2.127 665 I HA -0.258 3.920 4.170 0.013 0.000 0.241 665 I C 2.368 178.323 176.117 -0.271 0.000 1.075 665 I CA 1.538 62.732 61.300 -0.177 0.000 1.334 665 I CB -0.711 37.164 38.000 -0.207 0.000 1.040 665 I HN 0.328 nan 8.210 nan 0.000 0.405 666 N N 0.587 119.142 118.700 -0.242 0.000 2.021 666 N HA -0.243 4.505 4.740 0.013 0.000 0.198 666 N C 1.763 177.231 175.510 -0.069 0.000 1.041 666 N CA 1.740 54.677 53.050 -0.188 0.000 0.862 666 N CB -0.239 38.142 38.487 -0.175 0.000 1.048 666 N HN 0.136 nan 8.380 nan 0.000 0.427 667 F N 0.469 120.427 119.950 0.012 0.000 2.234 667 F HA 0.082 4.617 4.527 0.013 0.000 0.299 667 F C 2.543 178.355 175.800 0.020 0.000 1.087 667 F CA 0.716 58.733 58.000 0.028 0.000 1.340 667 F CB -1.309 37.761 39.000 0.117 0.000 1.031 667 F HN 0.062 nan 8.300 nan 0.000 0.500 668 G N -0.708 108.192 108.800 0.166 0.000 2.432 668 G HA2 -0.177 3.791 3.960 0.013 0.000 0.219 668 G HA3 -0.177 3.791 3.960 0.013 0.000 0.219 668 G C 1.858 176.802 174.900 0.074 0.000 1.135 668 G CA 1.021 46.187 45.100 0.110 0.000 0.767 668 G HN 0.331 nan 8.290 nan 0.000 0.550 669 V N 0.193 120.090 119.914 -0.028 0.000 2.951 669 V HA 0.164 4.292 4.120 0.013 0.000 0.255 669 V C 2.589 178.760 176.094 0.127 0.000 1.088 669 V CA 0.763 63.059 62.300 -0.008 0.000 1.109 669 V CB -0.109 31.587 31.823 -0.211 0.000 0.724 669 V HN 0.375 nan 8.190 nan 0.000 0.471 670 L N -0.817 120.432 121.223 0.043 0.000 1.982 670 L HA -0.023 4.325 4.340 0.013 0.000 0.206 670 L C 0.615 177.484 176.870 -0.001 0.000 1.078 670 L CA 1.037 55.842 54.840 -0.060 0.000 0.749 670 L CB -0.531 41.259 42.059 -0.448 0.000 0.894 670 L HN 0.266 nan 8.230 nan 0.000 0.436 671 Y N 1.150 121.578 120.300 0.214 0.000 2.640 671 Y HA 0.411 4.969 4.550 0.013 0.000 0.355 671 Y C 1.069 177.067 175.900 0.164 0.000 1.088 671 Y CA 0.151 58.334 58.100 0.137 0.000 1.443 671 Y CB -0.736 37.773 38.460 0.082 0.000 1.224 671 Y HN 0.356 nan 8.280 nan 0.000 0.516 672 G N 2.507 111.463 108.800 0.260 0.000 2.562 672 G HA2 -0.295 3.673 3.960 0.013 0.000 0.250 672 G HA3 -0.295 3.673 3.960 0.013 0.000 0.250 672 G C -0.344 174.868 174.900 0.520 0.000 1.269 672 G CA -0.051 45.226 45.100 0.295 0.000 0.919 672 G HN 0.524 nan 8.290 nan 0.000 0.574 673 M N 0.862 120.690 119.600 0.381 0.000 2.488 673 M HA 0.561 5.049 4.480 0.013 0.000 0.204 673 M C 0.538 176.954 176.300 0.194 0.000 0.969 673 M CA -0.070 55.404 55.300 0.291 0.000 0.720 673 M CB 0.736 33.506 32.600 0.284 0.000 1.427 673 M HN 0.559 nan 8.290 nan 0.000 0.427 674 S N 2.202 117.989 115.700 0.145 0.000 3.007 674 S HA 0.140 4.618 4.470 0.013 0.000 0.312 674 S C 1.195 175.820 174.600 0.042 0.000 1.068 674 S CA 0.348 58.587 58.200 0.066 0.000 1.597 674 S CB -0.452 62.776 63.200 0.048 0.000 1.495 674 S HN 0.737 nan 8.310 nan 0.000 0.612 675 A N 3.404 126.278 122.820 0.090 0.000 1.908 675 A HA 0.058 4.386 4.320 0.013 0.000 0.217 675 A C 1.745 179.396 177.584 0.112 0.000 1.378 675 A CA 0.969 53.080 52.037 0.123 0.000 0.613 675 A CB -1.065 18.053 19.000 0.196 0.000 1.053 675 A HN 0.887 nan 8.150 nan 0.000 0.484 676 H N -0.541 118.601 119.070 0.120 0.000 2.387 676 H HA -0.045 4.519 4.556 0.013 0.000 0.299 676 H C 1.906 177.287 175.328 0.088 0.000 1.099 676 H CA 1.581 57.699 56.048 0.116 0.000 1.315 676 H CB -0.322 29.492 29.762 0.087 0.000 1.380 676 H HN 0.418 nan 8.280 nan 0.000 0.513 677 R N 0.359 120.461 120.500 -0.663 0.000 2.139 677 R HA -0.114 4.234 4.340 0.013 0.000 0.243 677 R C 2.451 178.677 176.300 -0.123 0.000 1.145 677 R CA 1.386 57.246 56.100 -0.400 0.000 0.976 677 R CB -0.471 29.622 30.300 -0.344 0.000 0.866 677 R HN 0.359 nan 8.270 nan 0.000 0.449 678 L N 0.958 122.138 121.223 -0.072 0.000 1.997 678 L HA -0.314 4.034 4.340 0.013 0.000 0.216 678 L C 2.600 179.462 176.870 -0.015 0.000 1.074 678 L CA 2.018 56.843 54.840 -0.024 0.000 0.763 678 L CB -0.455 41.598 42.059 -0.011 0.000 0.890 678 L HN 0.346 nan 8.230 nan 0.000 0.434 679 S N -0.817 114.892 115.700 0.016 0.000 2.369 679 S HA -0.346 4.132 4.470 0.013 0.000 0.225 679 S C 1.779 176.388 174.600 0.016 0.000 1.043 679 S CA 1.768 59.985 58.200 0.029 0.000 1.074 679 S CB -0.818 62.438 63.200 0.094 0.000 0.962 679 S HN 0.559 nan 8.310 nan 0.000 0.433 680 Q N 1.029 120.842 119.800 0.022 0.000 2.020 680 Q HA -0.101 4.247 4.340 0.013 0.000 0.202 680 Q C 2.406 178.413 176.000 0.011 0.000 0.982 680 Q CA 1.616 57.431 55.803 0.020 0.000 0.838 680 Q CB -0.318 28.437 28.738 0.028 0.000 0.899 680 Q HN 0.763 nan 8.270 nan 0.000 0.423 681 E N -0.058 120.144 120.200 0.004 0.000 2.401 681 E HA -0.160 4.198 4.350 0.013 0.000 0.199 681 E C 1.109 177.716 176.600 0.012 0.000 1.023 681 E CA 0.437 56.843 56.400 0.009 0.000 0.859 681 E CB 0.276 29.982 29.700 0.009 0.000 0.780 681 E HN 0.137 nan 8.360 nan 0.000 0.523 682 L N -0.977 120.247 121.223 0.002 0.000 2.749 682 L HA 0.364 4.712 4.340 0.013 0.000 0.242 682 L C 0.413 177.278 176.870 -0.009 0.000 1.103 682 L CA 0.878 55.717 54.840 -0.002 0.000 0.906 682 L CB 0.628 42.675 42.059 -0.022 0.000 1.228 682 L HN 0.066 nan 8.230 nan 0.000 0.517 683 A N 0.526 123.342 122.820 -0.007 0.000 2.739 683 A HA -0.247 4.081 4.320 0.013 0.000 0.296 683 A C 0.175 177.748 177.584 -0.019 0.000 1.488 683 A CA 1.193 53.227 52.037 -0.004 0.000 0.746 683 A CB -2.357 16.645 19.000 0.004 0.000 1.047 683 A HN 0.315 nan 8.150 nan 0.000 0.477 684 I N 0.419 120.964 120.570 -0.041 0.000 2.647 684 I HA 0.564 4.742 4.170 0.013 0.000 0.295 684 I C -2.078 174.010 176.117 -0.049 0.000 1.078 684 I CA -2.567 58.689 61.300 -0.075 0.000 1.048 684 I CB 2.169 40.062 38.000 -0.180 0.000 1.239 684 I HN 0.224 nan 8.210 nan 0.000 0.421 685 P HA -0.084 nan 4.420 nan 0.000 0.266 685 P C 0.118 177.442 177.300 0.039 0.000 1.195 685 P CA 0.234 63.346 63.100 0.021 0.000 0.768 685 P CB 0.547 32.259 31.700 0.019 0.000 0.838 686 Y N 3.677 123.959 120.300 -0.030 0.000 2.029 686 Y HA -0.358 4.200 4.550 0.013 0.000 0.269 686 Y C 2.129 178.018 175.900 -0.019 0.000 1.201 686 Y CA 2.526 60.617 58.100 -0.016 0.000 1.115 686 Y CB -0.663 37.801 38.460 0.006 0.000 0.945 686 Y HN 0.357 nan 8.280 nan 0.000 0.497 687 E N 0.462 120.570 120.200 -0.154 0.000 2.065 687 E HA -0.266 4.092 4.350 0.013 0.000 0.201 687 E C 2.119 178.606 176.600 -0.188 0.000 1.016 687 E CA 1.952 58.212 56.400 -0.232 0.000 0.818 687 E CB -0.664 28.999 29.700 -0.061 0.000 0.749 687 E HN 0.713 nan 8.360 nan 0.000 0.453 688 E N 0.635 120.753 120.200 -0.137 0.000 2.118 688 E HA -0.165 4.193 4.350 0.013 0.000 0.195 688 E C 2.058 178.498 176.600 -0.267 0.000 0.992 688 E CA 0.974 57.277 56.400 -0.163 0.000 0.804 688 E CB -0.149 29.408 29.700 -0.238 0.000 0.741 688 E HN 0.253 nan 8.360 nan 0.000 0.458 689 A N 1.533 124.184 122.820 -0.282 0.000 1.859 689 A HA -0.309 4.019 4.320 0.013 0.000 0.217 689 A C 2.088 179.617 177.584 -0.092 0.000 1.198 689 A CA 1.826 53.731 52.037 -0.221 0.000 0.629 689 A CB -0.684 18.244 19.000 -0.120 0.000 0.830 689 A HN 0.217 nan 8.150 nan 0.000 0.446 690 Q N -0.692 119.012 119.800 -0.160 0.000 2.096 690 Q HA -0.147 4.201 4.340 0.013 0.000 0.204 690 Q C 2.421 178.423 176.000 0.003 0.000 0.982 690 Q CA 1.523 57.265 55.803 -0.101 0.000 0.850 690 Q CB -0.459 28.142 28.738 -0.228 0.000 0.901 690 Q HN 0.700 nan 8.270 nan 0.000 0.422 691 A N 0.598 123.430 122.820 0.020 0.000 1.902 691 A HA -0.190 4.138 4.320 0.013 0.000 0.217 691 A C 1.786 179.483 177.584 0.188 0.000 1.181 691 A CA 1.248 53.345 52.037 0.100 0.000 0.623 691 A CB -0.734 18.341 19.000 0.125 0.000 0.818 691 A HN 0.281 nan 8.150 nan 0.000 0.443 692 F N 0.156 120.064 119.950 -0.069 0.000 2.095 692 F HA -0.165 4.370 4.527 0.013 0.000 0.298 692 F C 2.242 177.984 175.800 -0.096 0.000 1.104 692 F CA 0.915 58.857 58.000 -0.096 0.000 1.232 692 F CB -0.760 38.200 39.000 -0.066 0.000 0.987 692 F HN 0.135 nan 8.300 nan 0.000 0.475 693 I N -0.579 120.061 120.570 0.118 0.000 2.163 693 I HA -0.267 3.911 4.170 0.013 0.000 0.243 693 I C 2.515 178.644 176.117 0.020 0.000 1.085 693 I CA 1.311 62.605 61.300 -0.009 0.000 1.347 693 I CB -0.446 37.576 38.000 0.036 0.000 1.044 693 I HN 0.078 nan 8.210 nan 0.000 0.408 694 E N 1.056 121.311 120.200 0.092 0.000 2.077 694 E HA -0.202 4.156 4.350 0.013 0.000 0.193 694 E C 2.313 178.942 176.600 0.048 0.000 0.989 694 E CA 1.274 57.746 56.400 0.120 0.000 0.800 694 E CB -0.122 29.627 29.700 0.081 0.000 0.746 694 E HN 0.443 nan 8.360 nan 0.000 0.452 695 R N -0.680 119.801 120.500 -0.032 0.000 2.105 695 R HA -0.179 4.169 4.340 0.013 0.000 0.239 695 R C 2.355 178.551 176.300 -0.174 0.000 1.135 695 R CA 1.404 57.422 56.100 -0.136 0.000 0.967 695 R CB -0.478 29.654 30.300 -0.280 0.000 0.861 695 R HN 0.237 nan 8.270 nan 0.000 0.442 696 Y N 0.586 120.715 120.300 -0.285 0.000 2.070 696 Y HA -0.260 4.298 4.550 0.013 0.000 0.280 696 Y C 1.850 177.584 175.900 -0.276 0.000 1.148 696 Y CA 1.707 59.606 58.100 -0.336 0.000 1.125 696 Y CB -0.368 37.829 38.460 -0.439 0.000 0.975 696 Y HN -0.116 nan 8.280 nan 0.000 0.492 697 F N 0.544 120.563 119.950 0.115 0.000 2.333 697 F HA -0.181 4.354 4.527 0.013 0.000 0.300 697 F C 2.571 178.294 175.800 -0.128 0.000 1.083 697 F CA 1.531 59.545 58.000 0.024 0.000 1.395 697 F CB -0.993 38.062 39.000 0.090 0.000 1.056 697 F HN 0.217 nan 8.300 nan 0.000 0.529 698 Q N -0.464 119.332 119.800 -0.007 0.000 2.167 698 Q HA -0.124 4.224 4.340 0.013 0.000 0.202 698 Q C 2.177 178.027 176.000 -0.249 0.000 0.970 698 Q CA 1.573 57.328 55.803 -0.081 0.000 0.855 698 Q CB -0.015 28.683 28.738 -0.066 0.000 0.911 698 Q HN 0.255 nan 8.270 nan 0.000 0.438 699 S N -0.543 114.847 115.700 -0.517 0.000 2.470 699 S HA 0.039 4.517 4.470 0.013 0.000 0.225 699 S C -0.255 173.487 174.600 -1.429 0.000 1.006 699 S CA 0.399 57.966 58.200 -1.055 0.000 0.934 699 S CB 0.271 62.649 63.200 -1.370 0.000 0.778 699 S HN 0.232 nan 8.310 nan 0.000 0.517 700 F N 0.500 120.162 119.950 -0.481 0.000 2.584 700 F HA 0.408 4.943 4.527 0.013 0.000 0.328 700 F C -2.329 173.395 175.800 -0.127 0.000 1.407 700 F CA -2.753 55.017 58.000 -0.384 0.000 1.145 700 F CB 0.643 39.353 39.000 -0.484 0.000 1.440 700 F HN -0.081 nan 8.300 nan 0.000 0.580 701 P HA -0.225 nan 4.420 nan 0.000 0.215 701 P C 1.499 178.826 177.300 0.044 0.000 1.163 701 P CA 1.975 65.088 63.100 0.022 0.000 0.894 701 P CB 0.262 31.946 31.700 -0.026 0.000 0.791 702 K N -0.698 119.724 120.400 0.036 0.000 2.211 702 K HA -0.089 4.239 4.320 0.013 0.000 0.204 702 K C 1.874 178.532 176.600 0.096 0.000 1.047 702 K CA 1.042 57.355 56.287 0.044 0.000 0.935 702 K CB -0.719 31.788 32.500 0.011 0.000 0.728 702 K HN 0.081 nan 8.250 nan 0.000 0.452 703 V N 1.234 121.226 119.914 0.129 0.000 2.358 703 V HA -0.216 3.912 4.120 0.013 0.000 0.246 703 V C 2.443 178.639 176.094 0.171 0.000 1.047 703 V CA 1.543 63.959 62.300 0.194 0.000 1.035 703 V CB -0.468 31.525 31.823 0.283 0.000 0.658 703 V HN 0.333 nan 8.190 nan 0.000 0.452 704 R N 0.397 120.920 120.500 0.038 0.000 2.073 704 R HA -0.165 4.183 4.340 0.013 0.000 0.234 704 R C 2.324 178.542 176.300 -0.137 0.000 1.134 704 R CA 1.750 57.679 56.100 -0.285 0.000 0.952 704 R CB -0.473 29.598 30.300 -0.382 0.000 0.850 704 R HN 0.463 nan 8.270 nan 0.000 0.433 705 A N 0.357 123.156 122.820 -0.034 0.000 1.908 705 A HA -0.228 4.100 4.320 0.013 0.000 0.218 705 A C 1.910 179.509 177.584 0.025 0.000 1.181 705 A CA 1.453 53.481 52.037 -0.015 0.000 0.627 705 A CB -1.112 17.896 19.000 0.013 0.000 0.818 705 A HN 0.736 nan 8.150 nan 0.000 0.445 706 W N 0.626 121.874 121.300 -0.087 0.000 2.355 706 W HA -0.176 4.491 4.660 0.013 0.000 0.309 706 W C 1.851 178.322 176.519 -0.080 0.000 1.206 706 W CA 1.949 59.252 57.345 -0.070 0.000 1.284 706 W CB -0.354 29.075 29.460 -0.051 0.000 1.145 706 W HN 0.305 nan 8.180 nan 0.000 0.502 707 I N 0.564 121.093 120.570 -0.068 0.000 2.151 707 I HA -0.362 3.816 4.170 0.013 0.000 0.243 707 I C 2.369 178.300 176.117 -0.310 0.000 1.080 707 I CA 2.033 63.151 61.300 -0.303 0.000 1.339 707 I CB -0.676 37.158 38.000 -0.276 0.000 1.039 707 I HN 0.097 nan 8.210 nan 0.000 0.409 708 E N 0.722 120.787 120.200 -0.225 0.000 2.031 708 E HA -0.292 4.066 4.350 0.013 0.000 0.193 708 E C 2.204 178.687 176.600 -0.195 0.000 0.994 708 E CA 1.372 57.663 56.400 -0.182 0.000 0.800 708 E CB -0.178 29.437 29.700 -0.142 0.000 0.752 708 E HN 0.371 nan 8.360 nan 0.000 0.447 709 K N 0.721 120.996 120.400 -0.209 0.000 2.020 709 K HA -0.200 4.128 4.320 0.013 0.000 0.212 709 K C 2.150 178.582 176.600 -0.281 0.000 1.050 709 K CA 2.053 58.215 56.287 -0.208 0.000 0.929 709 K CB -0.319 32.074 32.500 -0.178 0.000 0.714 709 K HN 0.019 nan 8.250 nan 0.000 0.443 710 T N 2.428 116.702 114.554 -0.467 0.000 2.624 710 T HA -0.186 4.172 4.350 0.013 0.000 0.268 710 T C 1.891 176.421 174.700 -0.284 0.000 1.041 710 T CA 1.921 63.728 62.100 -0.490 0.000 1.159 710 T CB -0.248 68.127 68.868 -0.822 0.000 0.863 710 T HN 0.216 nan 8.240 nan 0.000 0.434 711 L N 0.451 121.538 121.223 -0.227 0.000 2.046 711 L HA -0.121 4.227 4.340 0.013 0.000 0.208 711 L C 2.784 179.580 176.870 -0.123 0.000 1.077 711 L CA 1.570 56.330 54.840 -0.133 0.000 0.747 711 L CB -0.578 41.426 42.059 -0.091 0.000 0.896 711 L HN 0.399 nan 8.230 nan 0.000 0.432 712 E N 0.206 120.326 120.200 -0.133 0.000 2.023 712 E HA -0.245 4.113 4.350 0.013 0.000 0.196 712 E C 2.094 178.619 176.600 -0.125 0.000 1.003 712 E CA 1.249 57.583 56.400 -0.111 0.000 0.809 712 E CB 0.123 29.760 29.700 -0.105 0.000 0.755 712 E HN 0.334 nan 8.360 nan 0.000 0.449 713 E N -0.106 120.001 120.200 -0.154 0.000 2.097 713 E HA -0.187 4.171 4.350 0.013 0.000 0.196 713 E C 2.041 178.517 176.600 -0.206 0.000 1.000 713 E CA 1.170 57.462 56.400 -0.180 0.000 0.804 713 E CB -0.657 28.924 29.700 -0.198 0.000 0.740 713 E HN 0.474 nan 8.360 nan 0.000 0.454 714 G N 1.395 110.085 108.800 -0.183 0.000 2.459 714 G HA2 -0.310 3.658 3.960 0.013 0.000 0.217 714 G HA3 -0.310 3.658 3.960 0.013 0.000 0.217 714 G C 1.691 176.521 174.900 -0.117 0.000 1.183 714 G CA 0.944 45.950 45.100 -0.157 0.000 0.776 714 G HN 0.219 nan 8.290 nan 0.000 0.552 715 R N -0.262 120.184 120.500 -0.091 0.000 2.096 715 R HA 0.009 4.357 4.340 0.013 0.000 0.235 715 R C 2.651 178.912 176.300 -0.064 0.000 1.127 715 R CA 1.218 57.282 56.100 -0.061 0.000 0.968 715 R CB -0.279 29.991 30.300 -0.051 0.000 0.861 715 R HN 0.316 nan 8.270 nan 0.000 0.440 716 R N 1.005 121.451 120.500 -0.089 0.000 2.055 716 R HA -0.042 4.306 4.340 0.013 0.000 0.228 716 R C 2.216 178.458 176.300 -0.096 0.000 1.143 716 R CA 1.220 57.270 56.100 -0.083 0.000 0.945 716 R CB 0.024 30.270 30.300 -0.090 0.000 0.841 716 R HN 0.099 nan 8.270 nan 0.000 0.429 717 R N -1.111 119.280 120.500 -0.181 0.000 2.090 717 R HA 0.022 4.370 4.340 0.013 0.000 0.228 717 R C 1.291 177.506 176.300 -0.141 0.000 1.110 717 R CA 1.061 57.009 56.100 -0.253 0.000 0.973 717 R CB 0.083 30.007 30.300 -0.627 0.000 0.869 717 R HN 0.652 nan 8.270 nan 0.000 0.440 718 G N -0.259 108.470 108.800 -0.119 0.000 2.195 718 G HA2 -0.267 3.701 3.960 0.013 0.000 0.224 718 G HA3 -0.267 3.701 3.960 0.013 0.000 0.224 718 G C -0.138 174.853 174.900 0.151 0.000 0.990 718 G CA 0.301 45.441 45.100 0.066 0.000 0.639 718 G HN 0.452 nan 8.290 nan 0.000 0.514 719 Y N -1.356 118.921 120.300 -0.039 0.000 2.625 719 Y HA 0.783 5.341 4.550 0.013 0.000 0.338 719 Y C -0.286 175.526 175.900 -0.147 0.000 1.123 719 Y CA -1.340 56.659 58.100 -0.169 0.000 1.046 719 Y CB 1.132 39.299 38.460 -0.488 0.000 1.299 719 Y HN 0.949 nan 8.280 nan 0.000 0.464 720 V N -0.865 119.094 119.914 0.076 0.000 2.960 720 V HA 0.927 5.055 4.120 0.013 0.000 0.315 720 V C -1.044 175.123 176.094 0.123 0.000 1.087 720 V CA -0.929 61.389 62.300 0.029 0.000 0.982 720 V CB 1.755 33.569 31.823 -0.015 0.000 1.039 720 V HN 1.105 nan 8.190 nan 0.000 0.437 721 E N 0.561 120.825 120.200 0.106 0.000 2.383 721 E HA 0.602 4.960 4.350 0.013 0.000 0.275 721 E C -0.579 176.086 176.600 0.108 0.000 0.918 721 E CA -0.682 55.779 56.400 0.102 0.000 0.764 721 E CB 2.059 31.834 29.700 0.126 0.000 1.252 721 E HN 0.929 nan 8.360 nan 0.000 0.449 722 T N -0.471 114.147 114.554 0.107 0.000 2.788 722 T HA 0.082 4.440 4.350 0.013 0.000 0.287 722 T C 1.170 175.925 174.700 0.092 0.000 1.007 722 T CA -0.651 61.528 62.100 0.132 0.000 1.005 722 T CB 0.757 69.726 68.868 0.168 0.000 1.012 722 T HN 0.522 nan 8.240 nan 0.000 0.530 723 L N 0.108 121.349 121.223 0.030 0.000 2.089 723 L HA 0.004 4.352 4.340 0.013 0.000 0.213 723 L C 1.837 178.521 176.870 -0.310 0.000 1.079 723 L CA 1.816 56.546 54.840 -0.183 0.000 0.758 723 L CB -1.092 40.722 42.059 -0.409 0.000 0.891 723 L HN 0.760 nan 8.230 nan 0.000 0.433 724 F N -0.374 119.514 119.950 -0.103 0.000 2.811 724 F HA 0.327 4.862 4.527 0.013 0.000 0.301 724 F C 1.951 177.723 175.800 -0.047 0.000 1.151 724 F CA 0.627 58.555 58.000 -0.119 0.000 1.412 724 F CB -0.217 38.753 39.000 -0.052 0.000 1.113 724 F HN 0.226 nan 8.300 nan 0.000 0.579 725 G N 0.390 109.264 108.800 0.124 0.000 2.201 725 G HA2 -0.277 3.691 3.960 0.013 0.000 0.212 725 G HA3 -0.277 3.691 3.960 0.013 0.000 0.212 725 G C 0.539 175.479 174.900 0.066 0.000 0.994 725 G CA -0.292 44.857 45.100 0.082 0.000 0.644 725 G HN 0.323 nan 8.290 nan 0.000 0.508 726 R N 1.018 121.577 120.500 0.098 0.000 2.585 726 R HA 0.442 4.790 4.340 0.013 0.000 0.275 726 R C 0.354 176.638 176.300 -0.027 0.000 1.018 726 R CA 0.261 56.383 56.100 0.036 0.000 1.072 726 R CB 0.214 30.551 30.300 0.061 0.000 0.953 726 R HN 0.425 nan 8.270 nan 0.000 0.419 727 R N 2.680 123.104 120.500 -0.127 0.000 2.832 727 R HA 0.466 4.814 4.340 0.013 0.000 0.271 727 R C -0.647 175.506 176.300 -0.245 0.000 0.996 727 R CA -0.995 54.968 56.100 -0.227 0.000 0.977 727 R CB 2.063 32.042 30.300 -0.535 0.000 1.168 727 R HN 0.528 nan 8.270 nan 0.000 0.482 728 R N 1.727 122.088 120.500 -0.232 0.000 2.564 728 R HA 0.273 4.621 4.340 0.013 0.000 0.284 728 R C -1.515 174.688 176.300 -0.162 0.000 1.031 728 R CA -0.603 55.410 56.100 -0.145 0.000 0.904 728 R CB 1.147 31.423 30.300 -0.039 0.000 1.199 728 R HN 0.552 nan 8.270 nan 0.000 0.443 729 Y N 2.895 123.221 120.300 0.044 0.000 2.304 729 Y HA 0.268 4.825 4.550 0.013 0.000 0.328 729 Y C 0.532 176.464 175.900 0.053 0.000 1.123 729 Y CA -0.345 57.803 58.100 0.081 0.000 1.218 729 Y CB 1.861 40.349 38.460 0.048 0.000 1.207 729 Y HN 0.322 nan 8.280 nan 0.000 0.495 730 V N 1.879 121.902 119.914 0.182 0.000 2.384 730 V HA 0.327 4.455 4.120 0.013 0.000 0.257 730 V C -2.663 173.481 176.094 0.084 0.000 0.969 730 V CA -1.889 60.470 62.300 0.099 0.000 0.910 730 V CB 0.856 32.707 31.823 0.047 0.000 1.150 730 V HN 0.561 nan 8.190 nan 0.000 0.481 731 P HA -0.047 nan 4.420 nan 0.000 0.218 731 P C 0.951 178.272 177.300 0.035 0.000 1.149 731 P CA 1.217 64.353 63.100 0.059 0.000 0.817 731 P CB 0.220 31.949 31.700 0.048 0.000 0.785 732 D N -0.957 119.463 120.400 0.033 0.000 2.378 732 D HA -0.041 4.607 4.640 0.013 0.000 0.222 732 D C 1.729 178.040 176.300 0.018 0.000 0.980 732 D CA 0.529 54.542 54.000 0.023 0.000 0.907 732 D CB -0.392 40.422 40.800 0.023 0.000 0.899 732 D HN 0.242 nan 8.370 nan 0.000 0.527 733 L N 0.659 121.891 121.223 0.016 0.000 2.353 733 L HA -0.112 4.236 4.340 0.013 0.000 0.220 733 L C 1.627 178.500 176.870 0.005 0.000 1.133 733 L CA 0.910 55.755 54.840 0.009 0.000 0.798 733 L CB -0.040 42.018 42.059 -0.001 0.000 0.922 733 L HN -0.076 nan 8.230 nan 0.000 0.445 734 E N 0.078 120.281 120.200 0.006 0.000 2.476 734 E HA 0.208 4.566 4.350 0.013 0.000 0.196 734 E C 0.632 177.235 176.600 0.006 0.000 1.029 734 E CA -0.022 56.380 56.400 0.003 0.000 0.896 734 E CB 0.376 30.077 29.700 0.003 0.000 1.012 734 E HN 0.262 nan 8.360 nan 0.000 0.475 735 A N 1.200 124.025 122.820 0.009 0.000 2.462 735 A HA 0.149 4.477 4.320 0.013 0.000 0.243 735 A C 1.126 178.715 177.584 0.008 0.000 1.076 735 A CA -0.130 51.913 52.037 0.009 0.000 0.773 735 A CB 0.372 19.379 19.000 0.012 0.000 1.010 735 A HN 0.093 nan 8.150 nan 0.000 0.493 736 R N 1.336 121.840 120.500 0.007 0.000 2.210 736 R HA 0.056 4.404 4.340 0.013 0.000 0.203 736 R C -0.131 176.174 176.300 0.008 0.000 1.010 736 R CA 0.278 56.381 56.100 0.006 0.000 1.008 736 R CB -0.091 30.212 30.300 0.004 0.000 0.923 736 R HN 0.531 nan 8.270 nan 0.000 0.469 737 V N 2.820 122.739 119.914 0.008 0.000 2.470 737 V HA -0.031 4.097 4.120 0.013 0.000 0.276 737 V C 1.506 177.607 176.094 0.012 0.000 1.040 737 V CA 0.107 62.412 62.300 0.009 0.000 1.008 737 V CB 1.162 32.990 31.823 0.009 0.000 0.990 737 V HN 0.224 nan 8.190 nan 0.000 0.477 738 K N 4.074 124.481 120.400 0.011 0.000 1.980 738 K HA -0.242 4.086 4.320 0.013 0.000 0.223 738 K C 2.274 178.885 176.600 0.019 0.000 1.052 738 K CA 2.467 58.763 56.287 0.015 0.000 0.974 738 K CB -0.363 32.144 32.500 0.012 0.000 0.734 738 K HN 0.857 nan 8.250 nan 0.000 0.447 739 S N 0.214 115.924 115.700 0.016 0.000 2.392 739 S HA -0.183 4.295 4.470 0.013 0.000 0.232 739 S C 2.105 176.719 174.600 0.023 0.000 1.041 739 S CA 1.873 60.085 58.200 0.020 0.000 1.026 739 S CB -0.992 62.217 63.200 0.015 0.000 0.845 739 S HN 0.215 nan 8.310 nan 0.000 0.465 740 V N 2.479 122.404 119.914 0.019 0.000 2.270 740 V HA -0.141 3.987 4.120 0.013 0.000 0.245 740 V C 2.896 179.003 176.094 0.022 0.000 1.043 740 V CA 2.147 64.458 62.300 0.019 0.000 1.014 740 V CB -0.877 30.956 31.823 0.016 0.000 0.645 740 V HN 0.522 nan 8.190 nan 0.000 0.447 741 R N 0.162 120.675 120.500 0.021 0.000 2.091 741 R HA -0.200 4.148 4.340 0.013 0.000 0.238 741 R C 2.288 178.607 176.300 0.032 0.000 1.136 741 R CA 2.018 58.132 56.100 0.024 0.000 0.959 741 R CB -0.258 30.055 30.300 0.021 0.000 0.856 741 R HN 0.629 nan 8.270 nan 0.000 0.437 742 E N -0.076 120.147 120.200 0.039 0.000 2.110 742 E HA -0.206 4.152 4.350 0.013 0.000 0.193 742 E C 1.984 178.614 176.600 0.050 0.000 0.988 742 E CA 1.140 57.573 56.400 0.055 0.000 0.804 742 E CB -0.137 29.599 29.700 0.060 0.000 0.745 742 E HN 0.500 nan 8.360 nan 0.000 0.458 743 A N 1.747 124.588 122.820 0.036 0.000 1.877 743 A HA -0.158 4.170 4.320 0.013 0.000 0.216 743 A C 2.453 180.042 177.584 0.008 0.000 1.186 743 A CA 1.855 53.906 52.037 0.024 0.000 0.620 743 A CB -0.763 18.250 19.000 0.023 0.000 0.822 743 A HN 0.300 nan 8.150 nan 0.000 0.443 744 A N -0.198 122.630 122.820 0.014 0.000 1.883 744 A HA -0.225 4.103 4.320 0.013 0.000 0.217 744 A C 1.916 179.500 177.584 0.000 0.000 1.186 744 A CA 1.795 53.837 52.037 0.008 0.000 0.624 744 A CB -0.667 18.343 19.000 0.017 0.000 0.822 744 A HN 0.659 nan 8.150 nan 0.000 0.444 745 E N -0.671 119.544 120.200 0.026 0.000 2.085 745 E HA -0.220 4.138 4.350 0.013 0.000 0.194 745 E C 2.348 178.963 176.600 0.025 0.000 0.994 745 E CA 1.078 57.517 56.400 0.066 0.000 0.801 745 E CB -0.187 29.578 29.700 0.110 0.000 0.743 745 E HN 0.394 nan 8.360 nan 0.000 0.453 746 R N 0.499 120.966 120.500 -0.055 0.000 2.088 746 R HA -0.148 4.200 4.340 0.013 0.000 0.232 746 R C 2.331 178.335 176.300 -0.492 0.000 1.136 746 R CA 1.378 57.292 56.100 -0.309 0.000 0.926 746 R CB -1.062 29.160 30.300 -0.130 0.000 0.837 746 R HN 0.224 nan 8.270 nan 0.000 0.429 747 M N 1.081 120.553 119.600 -0.215 0.000 2.108 747 M HA -0.202 4.286 4.480 0.013 0.000 0.257 747 M C 2.130 178.343 176.300 -0.144 0.000 1.071 747 M CA 2.138 57.351 55.300 -0.146 0.000 1.093 747 M CB -0.444 32.124 32.600 -0.053 0.000 1.345 747 M HN 0.237 nan 8.290 nan 0.000 0.403 748 A N -0.028 122.728 122.820 -0.108 0.000 1.892 748 A HA -0.204 4.124 4.320 0.013 0.000 0.218 748 A C 1.885 179.469 177.584 -0.001 0.000 1.188 748 A CA 2.332 54.346 52.037 -0.039 0.000 0.631 748 A CB -1.398 17.604 19.000 0.004 0.000 0.822 748 A HN 0.842 nan 8.150 nan 0.000 0.447 749 F N -1.405 118.540 119.950 -0.007 0.000 2.746 749 F HA 0.327 4.862 4.527 0.013 0.000 0.297 749 F C 1.417 177.322 175.800 0.175 0.000 1.113 749 F CA 0.298 58.318 58.000 0.034 0.000 1.367 749 F CB -0.704 38.309 39.000 0.021 0.000 1.111 749 F HN 0.142 nan 8.300 nan 0.000 0.590 750 N N 0.158 118.674 118.700 -0.306 0.000 2.171 750 N HA -0.150 4.598 4.740 0.013 0.000 0.184 750 N C 2.034 177.579 175.510 0.058 0.000 1.021 750 N CA 1.133 54.111 53.050 -0.119 0.000 0.854 750 N CB -0.114 38.251 38.487 -0.205 0.000 0.994 750 N HN 0.121 nan 8.380 nan 0.000 0.426 751 M N 1.179 120.801 119.600 0.036 0.000 2.082 751 M HA -0.107 4.381 4.480 0.013 0.000 0.258 751 M C -1.075 175.303 176.300 0.130 0.000 1.071 751 M CA 2.081 57.425 55.300 0.072 0.000 1.103 751 M CB -1.772 30.853 32.600 0.042 0.000 1.307 751 M HN 0.003 nan 8.290 nan 0.000 0.409 752 P HA -0.108 nan 4.420 nan 0.000 0.215 752 P C 1.843 179.278 177.300 0.225 0.000 1.153 752 P CA 1.289 64.537 63.100 0.247 0.000 0.853 752 P CB -0.091 31.854 31.700 0.409 0.000 0.788 753 V N -0.172 119.893 119.914 0.253 0.000 2.244 753 V HA -0.244 3.884 4.120 0.013 0.000 0.244 753 V C 2.573 178.731 176.094 0.106 0.000 1.042 753 V CA 1.751 64.139 62.300 0.148 0.000 1.006 753 V CB -1.271 30.651 31.823 0.164 0.000 0.641 753 V HN 0.132 nan 8.190 nan 0.000 0.446 754 Q N 0.337 120.211 119.800 0.123 0.000 2.050 754 Q HA -0.145 4.203 4.340 0.013 0.000 0.202 754 Q C 2.434 178.498 176.000 0.107 0.000 0.980 754 Q CA 1.897 57.769 55.803 0.116 0.000 0.840 754 Q CB -0.832 27.984 28.738 0.131 0.000 0.898 754 Q HN 0.694 nan 8.270 nan 0.000 0.424 755 G N 0.754 109.622 108.800 0.113 0.000 2.476 755 G HA2 -0.292 3.676 3.960 0.013 0.000 0.218 755 G HA3 -0.292 3.676 3.960 0.013 0.000 0.218 755 G C 1.463 176.435 174.900 0.120 0.000 1.164 755 G CA 1.592 46.759 45.100 0.112 0.000 0.768 755 G HN 0.313 nan 8.290 nan 0.000 0.560 756 T N 1.561 116.193 114.554 0.130 0.000 2.746 756 T HA 0.052 4.410 4.350 0.013 0.000 0.267 756 T C 2.830 177.589 174.700 0.099 0.000 1.039 756 T CA 1.502 63.697 62.100 0.158 0.000 1.142 756 T CB -0.408 68.517 68.868 0.096 0.000 0.866 756 T HN 0.398 nan 8.240 nan 0.000 0.444 757 A N 1.566 124.414 122.820 0.047 0.000 1.908 757 A HA 0.057 4.385 4.320 0.013 0.000 0.218 757 A C 2.625 180.225 177.584 0.026 0.000 1.181 757 A CA 2.018 54.055 52.037 -0.001 0.000 0.627 757 A CB -1.170 17.840 19.000 0.017 0.000 0.818 757 A HN 0.517 nan 8.150 nan 0.000 0.445 758 A N 0.106 122.962 122.820 0.060 0.000 1.845 758 A HA -0.198 4.130 4.320 0.013 0.000 0.215 758 A C 1.812 179.405 177.584 0.015 0.000 1.195 758 A CA 1.868 53.941 52.037 0.061 0.000 0.616 758 A CB -0.790 18.259 19.000 0.081 0.000 0.832 758 A HN 0.462 nan 8.150 nan 0.000 0.443 759 D N 0.154 120.546 120.400 -0.014 0.000 2.133 759 D HA -0.185 4.463 4.640 0.013 0.000 0.192 759 D C 1.949 178.107 176.300 -0.236 0.000 1.001 759 D CA 1.419 55.314 54.000 -0.175 0.000 0.844 759 D CB -0.486 40.142 40.800 -0.288 0.000 0.944 759 D HN 0.460 nan 8.370 nan 0.000 0.447 760 L N -0.162 121.002 121.223 -0.098 0.000 2.012 760 L HA -0.216 4.132 4.340 0.013 0.000 0.210 760 L C 2.476 179.367 176.870 0.035 0.000 1.073 760 L CA 0.947 55.771 54.840 -0.027 0.000 0.748 760 L CB -0.383 41.661 42.059 -0.024 0.000 0.891 760 L HN 0.072 nan 8.230 nan 0.000 0.431 761 M N 0.312 119.957 119.600 0.075 0.000 2.080 761 M HA -0.223 4.265 4.480 0.013 0.000 0.260 761 M C 2.155 178.492 176.300 0.062 0.000 1.068 761 M CA 1.888 57.289 55.300 0.168 0.000 1.109 761 M CB -0.372 32.330 32.600 0.170 0.000 1.342 761 M HN -0.038 nan 8.290 nan 0.000 0.405 762 K N -0.328 120.069 120.400 -0.004 0.000 2.063 762 K HA -0.169 4.159 4.320 0.013 0.000 0.208 762 K C 2.148 178.712 176.600 -0.060 0.000 1.048 762 K CA 1.712 57.970 56.287 -0.048 0.000 0.928 762 K CB -0.591 31.867 32.500 -0.070 0.000 0.713 762 K HN 0.414 nan 8.250 nan 0.000 0.442 763 L N 0.545 121.723 121.223 -0.075 0.000 2.046 763 L HA -0.223 4.125 4.340 0.013 0.000 0.208 763 L C 2.455 179.335 176.870 0.016 0.000 1.077 763 L CA 1.192 56.000 54.840 -0.052 0.000 0.747 763 L CB -0.423 41.606 42.059 -0.051 0.000 0.896 763 L HN 0.233 nan 8.230 nan 0.000 0.432 764 A N -0.109 122.745 122.820 0.057 0.000 1.851 764 A HA -0.307 4.021 4.320 0.013 0.000 0.216 764 A C 2.214 179.822 177.584 0.042 0.000 1.195 764 A CA 2.211 54.299 52.037 0.085 0.000 0.622 764 A CB -0.595 18.492 19.000 0.144 0.000 0.831 764 A HN 0.425 nan 8.150 nan 0.000 0.444 765 M N -0.894 118.715 119.600 0.015 0.000 2.082 765 M HA -0.198 4.290 4.480 0.013 0.000 0.258 765 M C 2.186 178.490 176.300 0.008 0.000 1.071 765 M CA 2.008 57.302 55.300 -0.009 0.000 1.103 765 M CB -0.782 31.782 32.600 -0.061 0.000 1.307 765 M HN 0.269 nan 8.290 nan 0.000 0.409 766 V N 1.452 121.351 119.914 -0.024 0.000 2.233 766 V HA -0.346 3.782 4.120 0.013 0.000 0.252 766 V C 2.277 178.392 176.094 0.035 0.000 1.063 766 V CA 2.642 64.929 62.300 -0.021 0.000 1.032 766 V CB -1.109 30.673 31.823 -0.069 0.000 0.645 766 V HN 0.581 nan 8.190 nan 0.000 0.446 767 K N -0.179 120.238 120.400 0.028 0.000 2.439 767 K HA -0.069 4.259 4.320 0.013 0.000 0.197 767 K C 1.946 178.573 176.600 0.043 0.000 1.041 767 K CA 1.135 57.445 56.287 0.038 0.000 0.970 767 K CB -0.193 32.333 32.500 0.043 0.000 0.773 767 K HN 0.390 nan 8.250 nan 0.000 0.479 768 L N 0.562 121.817 121.223 0.054 0.000 2.162 768 L HA 0.107 4.455 4.340 0.013 0.000 0.205 768 L C 1.961 178.862 176.870 0.053 0.000 1.086 768 L CA 0.987 55.852 54.840 0.041 0.000 0.778 768 L CB -0.618 41.461 42.059 0.034 0.000 0.928 768 L HN 0.145 nan 8.230 nan 0.000 0.446 769 F N 1.617 121.526 119.950 -0.068 0.000 2.045 769 F HA -0.231 4.304 4.527 0.013 0.000 0.297 769 F C -0.535 175.211 175.800 -0.089 0.000 1.114 769 F CA 2.442 60.388 58.000 -0.091 0.000 1.207 769 F CB -1.903 37.029 39.000 -0.113 0.000 0.964 769 F HN 0.142 nan 8.300 nan 0.000 0.486 770 P HA -0.207 nan 4.420 nan 0.000 0.214 770 P C 1.543 178.686 177.300 -0.261 0.000 1.163 770 P CA 2.450 65.372 63.100 -0.297 0.000 0.889 770 P CB -0.200 31.442 31.700 -0.096 0.000 0.790 771 R N -1.249 119.162 120.500 -0.148 0.000 2.096 771 R HA -0.102 4.246 4.340 0.013 0.000 0.235 771 R C 2.205 178.423 176.300 -0.138 0.000 1.127 771 R CA 0.935 56.966 56.100 -0.115 0.000 0.968 771 R CB -1.367 28.895 30.300 -0.063 0.000 0.861 771 R HN 0.191 nan 8.270 nan 0.000 0.440 772 L N 1.556 122.683 121.223 -0.161 0.000 2.017 772 L HA -0.169 4.179 4.340 0.013 0.000 0.208 772 L C 2.273 179.028 176.870 -0.193 0.000 1.073 772 L CA 1.815 56.570 54.840 -0.142 0.000 0.745 772 L CB -0.559 41.439 42.059 -0.102 0.000 0.894 772 L HN 0.151 nan 8.230 nan 0.000 0.432 773 E N -0.809 119.175 120.200 -0.359 0.000 2.204 773 E HA -0.291 4.067 4.350 0.013 0.000 0.195 773 E C 2.047 178.521 176.600 -0.210 0.000 0.990 773 E CA 1.040 57.229 56.400 -0.352 0.000 0.821 773 E CB -0.060 29.264 29.700 -0.626 0.000 0.750 773 E HN 0.605 nan 8.360 nan 0.000 0.477 774 E N -0.434 119.654 120.200 -0.186 0.000 2.209 774 E HA -0.158 4.200 4.350 0.013 0.000 0.196 774 E C 0.244 176.788 176.600 -0.094 0.000 0.993 774 E CA 0.760 57.086 56.400 -0.124 0.000 0.819 774 E CB 0.143 29.779 29.700 -0.106 0.000 0.745 774 E HN 0.249 nan 8.360 nan 0.000 0.477 775 M N -1.245 118.299 119.600 -0.093 0.000 2.705 775 M HA 0.331 4.819 4.480 0.013 0.000 0.311 775 M C 0.594 176.855 176.300 -0.065 0.000 1.214 775 M CA -0.405 54.849 55.300 -0.078 0.000 0.920 775 M CB 1.654 34.209 32.600 -0.075 0.000 1.687 775 M HN -0.087 nan 8.290 nan 0.000 0.481 776 G N 1.066 109.826 108.800 -0.068 0.000 3.197 776 G HA2 0.455 4.423 3.960 0.013 0.000 0.257 776 G HA3 0.455 4.423 3.960 0.013 0.000 0.257 776 G C -0.332 174.594 174.900 0.044 0.000 0.835 776 G CA -0.202 44.886 45.100 -0.020 0.000 2.001 776 G HN 0.720 nan 8.290 nan 0.000 0.625 777 A N 1.554 124.412 122.820 0.062 0.000 2.356 777 A HA 0.922 5.250 4.320 0.013 0.000 0.323 777 A C 0.116 177.782 177.584 0.136 0.000 1.119 777 A CA -0.912 51.201 52.037 0.127 0.000 0.790 777 A CB 1.687 20.708 19.000 0.036 0.000 1.273 777 A HN 0.505 nan 8.150 nan 0.000 0.452 778 R N 0.569 121.171 120.500 0.170 0.000 2.750 778 R HA 0.578 4.926 4.340 0.013 0.000 0.281 778 R C -1.028 175.314 176.300 0.070 0.000 0.972 778 R CA -0.638 55.528 56.100 0.111 0.000 0.912 778 R CB 2.247 32.588 30.300 0.069 0.000 1.187 778 R HN 0.772 nan 8.270 nan 0.000 0.464 779 M N 3.614 123.256 119.600 0.071 0.000 2.088 779 M HA 0.260 4.748 4.480 0.013 0.000 0.346 779 M C -0.317 175.965 176.300 -0.030 0.000 1.111 779 M CA -0.191 55.117 55.300 0.014 0.000 1.017 779 M CB 0.808 33.429 32.600 0.035 0.000 1.568 779 M HN 0.648 nan 8.290 nan 0.000 0.445 780 L N 4.720 125.899 121.223 -0.072 0.000 2.433 780 L HA 0.384 4.732 4.340 0.013 0.000 0.200 780 L C -0.237 176.594 176.870 -0.065 0.000 1.059 780 L CA 0.266 55.062 54.840 -0.073 0.000 0.835 780 L CB 0.230 42.226 42.059 -0.105 0.000 1.076 780 L HN 0.568 nan 8.230 nan 0.000 0.481 781 L N -0.534 120.601 121.223 -0.146 0.000 2.376 781 L HA 0.555 4.903 4.340 0.013 0.000 0.258 781 L C -1.000 175.792 176.870 -0.130 0.000 1.013 781 L CA -0.527 54.262 54.840 -0.085 0.000 0.822 781 L CB 2.133 44.023 42.059 -0.281 0.000 1.388 781 L HN -0.131 nan 8.230 nan 0.000 0.413 782 Q N 2.044 121.828 119.800 -0.027 0.000 2.275 782 Q HA 0.617 4.965 4.340 0.013 0.000 0.258 782 Q C -2.159 173.892 176.000 0.086 0.000 0.960 782 Q CA -0.256 55.531 55.803 -0.026 0.000 0.801 782 Q CB 2.767 31.422 28.738 -0.140 0.000 1.302 782 Q HN 0.519 nan 8.270 nan 0.000 0.433 783 V N 5.853 125.806 119.914 0.065 0.000 2.851 783 V HA 0.567 4.695 4.120 0.013 0.000 0.307 783 V C -0.250 175.843 176.094 -0.003 0.000 1.129 783 V CA -0.000 62.281 62.300 -0.032 0.000 0.932 783 V CB 1.550 33.336 31.823 -0.063 0.000 1.024 783 V HN 1.057 nan 8.190 nan 0.000 0.426 784 H N 3.558 122.695 119.070 0.113 0.000 1.452 784 H HA -0.174 4.390 4.556 0.013 0.000 0.090 784 H C 0.085 175.484 175.328 0.119 0.000 0.648 784 H CA 1.641 57.748 56.048 0.098 0.000 1.901 784 H CB -0.870 28.938 29.762 0.077 0.000 2.257 784 H HN 0.840 nan 8.280 nan 0.000 0.961 785 D N 2.273 122.850 120.400 0.295 0.000 2.892 785 D HA 0.211 4.859 4.640 0.013 0.000 0.291 785 D C 0.176 176.601 176.300 0.209 0.000 1.341 785 D CA 0.086 54.246 54.000 0.266 0.000 0.844 785 D CB 0.715 41.688 40.800 0.288 0.000 1.093 785 D HN 0.306 nan 8.370 nan 0.000 0.480 786 E N 0.893 121.192 120.200 0.164 0.000 2.293 786 E HA 0.472 4.830 4.350 0.013 0.000 0.270 786 E C -1.361 175.272 176.600 0.055 0.000 0.879 786 E CA -0.638 55.829 56.400 0.112 0.000 0.756 786 E CB 2.144 31.962 29.700 0.196 0.000 1.208 786 E HN 0.013 nan 8.360 nan 0.000 0.428 787 L N 3.647 124.867 121.223 -0.004 0.000 2.346 787 L HA 0.597 4.945 4.340 0.013 0.000 0.274 787 L C -1.144 175.684 176.870 -0.070 0.000 1.007 787 L CA -1.083 53.724 54.840 -0.054 0.000 0.818 787 L CB 2.071 44.081 42.059 -0.080 0.000 1.284 787 L HN 0.419 nan 8.230 nan 0.000 0.424 788 V N 4.784 124.612 119.914 -0.144 0.000 2.483 788 V HA 0.499 4.627 4.120 0.013 0.000 0.297 788 V C -0.130 175.871 176.094 -0.156 0.000 1.027 788 V CA -0.433 61.736 62.300 -0.218 0.000 0.855 788 V CB 1.924 33.440 31.823 -0.512 0.000 0.995 788 V HN 0.552 nan 8.190 nan 0.000 0.424 789 L N 3.159 124.325 121.223 -0.094 0.000 2.286 789 L HA 0.754 5.102 4.340 0.013 0.000 0.265 789 L C -0.345 176.526 176.870 0.002 0.000 1.012 789 L CA -0.698 54.121 54.840 -0.036 0.000 0.818 789 L CB 2.286 44.341 42.059 -0.007 0.000 1.337 789 L HN 0.601 nan 8.230 nan 0.000 0.438 790 E N 0.426 120.669 120.200 0.072 0.000 2.263 790 E HA 0.738 5.096 4.350 0.013 0.000 0.268 790 E C -1.777 175.045 176.600 0.370 0.000 0.884 790 E CA -0.525 55.982 56.400 0.180 0.000 0.766 790 E CB 2.332 32.082 29.700 0.084 0.000 1.196 790 E HN 0.688 nan 8.360 nan 0.000 0.416 791 A N 4.474 127.525 122.820 0.386 0.000 2.594 791 A HA 0.660 4.988 4.320 0.013 0.000 0.295 791 A C -2.865 174.635 177.584 -0.139 0.000 1.071 791 A CA -1.562 50.567 52.037 0.154 0.000 0.685 791 A CB 1.574 20.586 19.000 0.021 0.000 1.285 791 A HN 0.429 nan 8.150 nan 0.000 0.405 792 P HA 0.090 nan 4.420 nan 0.000 0.267 792 P C 0.447 177.554 177.300 -0.322 0.000 1.200 792 P CA 0.073 62.711 63.100 -0.771 0.000 0.772 792 P CB 0.532 31.767 31.700 -0.775 0.000 0.855 793 K N 1.977 122.238 120.400 -0.231 0.000 2.059 793 K HA -0.258 4.070 4.320 0.013 0.000 0.212 793 K C 1.473 178.013 176.600 -0.101 0.000 1.050 793 K CA 2.083 58.305 56.287 -0.109 0.000 0.927 793 K CB -0.285 32.172 32.500 -0.072 0.000 0.714 793 K HN 0.535 nan 8.250 nan 0.000 0.447 794 E N 0.155 120.279 120.200 -0.125 0.000 2.208 794 E HA -0.075 4.283 4.350 0.013 0.000 0.193 794 E C 1.815 178.356 176.600 -0.098 0.000 0.988 794 E CA 0.722 57.063 56.400 -0.098 0.000 0.828 794 E CB 0.051 29.692 29.700 -0.097 0.000 0.763 794 E HN 0.137 nan 8.360 nan 0.000 0.478 795 R N 0.514 120.935 120.500 -0.131 0.000 2.173 795 R HA 0.264 4.612 4.340 0.013 0.000 0.208 795 R C 2.112 178.364 176.300 -0.081 0.000 1.035 795 R CA 0.834 56.865 56.100 -0.114 0.000 1.004 795 R CB -0.653 29.553 30.300 -0.156 0.000 0.917 795 R HN 0.239 nan 8.270 nan 0.000 0.462 796 A N 1.895 124.670 122.820 -0.076 0.000 1.879 796 A HA -0.345 3.983 4.320 0.013 0.000 0.222 796 A C 2.087 179.655 177.584 -0.027 0.000 1.368 796 A CA 2.304 54.318 52.037 -0.039 0.000 0.707 796 A CB -0.962 18.024 19.000 -0.023 0.000 0.846 796 A HN 0.457 nan 8.150 nan 0.000 0.468 797 E N -0.794 119.391 120.200 -0.025 0.000 2.086 797 E HA -0.224 4.134 4.350 0.013 0.000 0.200 797 E C 2.211 178.798 176.600 -0.020 0.000 1.012 797 E CA 1.552 57.941 56.400 -0.018 0.000 0.812 797 E CB -0.323 29.366 29.700 -0.017 0.000 0.743 797 E HN 0.622 nan 8.360 nan 0.000 0.453 798 A N 0.156 122.959 122.820 -0.029 0.000 1.877 798 A HA -0.151 4.177 4.320 0.013 0.000 0.216 798 A C 2.428 179.995 177.584 -0.028 0.000 1.186 798 A CA 1.539 53.558 52.037 -0.030 0.000 0.620 798 A CB -0.714 18.262 19.000 -0.039 0.000 0.822 798 A HN 0.225 nan 8.150 nan 0.000 0.443 799 V N 0.007 119.901 119.914 -0.033 0.000 2.287 799 V HA -0.293 3.835 4.120 0.013 0.000 0.248 799 V C 3.069 179.151 176.094 -0.020 0.000 1.053 799 V CA 2.056 64.339 62.300 -0.028 0.000 1.027 799 V CB -1.340 30.467 31.823 -0.026 0.000 0.646 799 V HN 0.635 nan 8.190 nan 0.000 0.447 800 A N 0.000 122.811 122.820 -0.015 0.000 1.865 800 A HA -0.302 4.026 4.320 0.013 0.000 0.217 800 A C 2.308 179.885 177.584 -0.012 0.000 1.191 800 A CA 2.350 54.380 52.037 -0.011 0.000 0.623 800 A CB -0.609 18.388 19.000 -0.005 0.000 0.826 800 A HN 0.455 nan 8.150 nan 0.000 0.444 801 R N -0.802 119.692 120.500 -0.011 0.000 2.096 801 R HA -0.172 4.176 4.340 0.013 0.000 0.240 801 R C 2.010 178.305 176.300 -0.008 0.000 1.139 801 R CA 1.846 57.941 56.100 -0.008 0.000 0.952 801 R CB -0.739 29.555 30.300 -0.009 0.000 0.854 801 R HN 0.503 nan 8.270 nan 0.000 0.436 802 L N -0.056 121.159 121.223 -0.013 0.000 1.976 802 L HA -0.043 4.305 4.340 0.013 0.000 0.209 802 L C 2.136 179.000 176.870 -0.011 0.000 1.071 802 L CA 2.366 57.198 54.840 -0.013 0.000 0.746 802 L CB -1.110 40.937 42.059 -0.020 0.000 0.890 802 L HN 0.253 nan 8.230 nan 0.000 0.432 803 A N -0.415 122.396 122.820 -0.016 0.000 1.917 803 A HA -0.341 3.987 4.320 0.013 0.000 0.219 803 A C 2.462 180.031 177.584 -0.025 0.000 1.182 803 A CA 2.370 54.393 52.037 -0.022 0.000 0.633 803 A CB -0.788 18.194 19.000 -0.030 0.000 0.819 803 A HN 0.578 nan 8.150 nan 0.000 0.448 804 K N -0.250 120.137 120.400 -0.021 0.000 2.009 804 K HA -0.223 4.105 4.320 0.013 0.000 0.210 804 K C 1.982 178.587 176.600 0.007 0.000 1.049 804 K CA 1.840 58.117 56.287 -0.015 0.000 0.929 804 K CB -0.262 32.235 32.500 -0.005 0.000 0.714 804 K HN 0.647 nan 8.250 nan 0.000 0.440 805 E N 0.102 120.309 120.200 0.012 0.000 2.012 805 E HA -0.214 4.144 4.350 0.013 0.000 0.197 805 E C 2.064 178.685 176.600 0.036 0.000 1.007 805 E CA 1.844 58.258 56.400 0.023 0.000 0.816 805 E CB -0.237 29.472 29.700 0.016 0.000 0.762 805 E HN 0.118 nan 8.360 nan 0.000 0.451 806 V N 1.507 121.438 119.914 0.028 0.000 2.250 806 V HA -0.370 3.758 4.120 0.013 0.000 0.253 806 V C 2.411 178.548 176.094 0.072 0.000 1.065 806 V CA 2.255 64.580 62.300 0.042 0.000 1.039 806 V CB -0.579 31.261 31.823 0.028 0.000 0.647 806 V HN 0.324 nan 8.190 nan 0.000 0.446 807 M N -0.655 118.981 119.600 0.061 0.000 2.065 807 M HA -0.219 4.269 4.480 0.013 0.000 0.259 807 M C 2.252 178.682 176.300 0.217 0.000 1.069 807 M CA 2.028 57.399 55.300 0.119 0.000 1.110 807 M CB -0.647 31.927 32.600 -0.042 0.000 1.328 807 M HN 0.373 nan 8.290 nan 0.000 0.405 808 E N -0.309 119.985 120.200 0.156 0.000 2.204 808 E HA -0.113 4.245 4.350 0.013 0.000 0.195 808 E C 1.633 178.304 176.600 0.117 0.000 0.990 808 E CA 0.983 57.479 56.400 0.161 0.000 0.821 808 E CB -0.197 29.566 29.700 0.104 0.000 0.750 808 E HN 0.603 nan 8.360 nan 0.000 0.477 809 G N 0.613 109.472 108.800 0.100 0.000 3.502 809 G HA2 0.039 4.007 3.960 0.013 0.000 0.267 809 G HA3 0.039 4.007 3.960 0.013 0.000 0.267 809 G C 1.175 176.136 174.900 0.102 0.000 1.090 809 G CA -0.261 44.885 45.100 0.077 0.000 0.795 809 G HN 0.129 nan 8.290 nan 0.000 0.535 810 V N -0.184 119.819 119.914 0.150 0.000 2.324 810 V HA 0.036 4.164 4.120 0.013 0.000 0.250 810 V C 0.561 176.818 176.094 0.272 0.000 1.060 810 V CA 1.527 63.943 62.300 0.193 0.000 1.042 810 V CB -0.236 31.715 31.823 0.214 0.000 0.650 810 V HN 0.374 nan 8.190 nan 0.000 0.450 811 Y N -0.278 120.078 120.300 0.095 0.000 2.513 811 Y HA 0.602 5.160 4.550 0.013 0.000 0.340 811 Y C -2.728 173.170 175.900 -0.003 0.000 1.055 811 Y CA -2.662 55.488 58.100 0.083 0.000 1.020 811 Y CB 1.835 40.391 38.460 0.160 0.000 1.301 811 Y HN 0.030 nan 8.280 nan 0.000 0.453 812 P HA 0.316 nan 4.420 nan 0.000 0.275 812 P C -1.072 176.099 177.300 -0.215 0.000 1.276 812 P CA 0.354 63.270 63.100 -0.308 0.000 0.782 812 P CB 0.436 31.915 31.700 -0.368 0.000 0.851 813 L N 1.759 122.912 121.223 -0.116 0.000 2.313 813 L HA 0.585 4.933 4.340 0.013 0.000 0.268 813 L C 1.372 178.237 176.870 -0.009 0.000 1.010 813 L CA -1.034 53.689 54.840 -0.195 0.000 0.814 813 L CB 1.679 43.581 42.059 -0.262 0.000 1.304 813 L HN 0.232 nan 8.230 nan 0.000 0.441 814 A N 1.410 124.350 122.820 0.200 0.000 2.235 814 A HA 0.235 4.563 4.320 0.013 0.000 0.208 814 A C 0.336 177.978 177.584 0.096 0.000 1.172 814 A CA 0.453 52.594 52.037 0.173 0.000 0.786 814 A CB -0.150 18.968 19.000 0.196 0.000 0.804 814 A HN 0.298 nan 8.150 nan 0.000 0.479 815 V N 1.584 121.527 119.914 0.048 0.000 2.735 815 V HA 0.363 4.491 4.120 0.013 0.000 0.310 815 V C -2.464 173.605 176.094 -0.042 0.000 1.061 815 V CA -1.872 60.431 62.300 0.005 0.000 0.913 815 V CB 2.346 34.123 31.823 -0.078 0.000 1.005 815 V HN 0.236 nan 8.190 nan 0.000 0.428 816 P HA 0.348 nan 4.420 nan 0.000 0.274 816 P C -1.182 176.087 177.300 -0.052 0.000 1.231 816 P CA -0.270 62.825 63.100 -0.009 0.000 0.790 816 P CB 1.219 32.940 31.700 0.035 0.000 0.951 817 L N 1.867 123.080 121.223 -0.017 0.000 2.309 817 L HA 0.429 4.777 4.340 0.013 0.000 0.282 817 L C 0.838 177.758 176.870 0.083 0.000 1.036 817 L CA -0.388 54.451 54.840 -0.001 0.000 0.806 817 L CB 1.077 43.156 42.059 0.034 0.000 1.220 817 L HN 0.332 nan 8.230 nan 0.000 0.429 818 E N 1.863 122.133 120.200 0.116 0.000 2.238 818 E HA 0.599 4.957 4.350 0.013 0.000 0.267 818 E C -1.460 175.247 176.600 0.178 0.000 0.887 818 E CA -0.704 55.773 56.400 0.128 0.000 0.769 818 E CB 3.059 32.819 29.700 0.100 0.000 1.187 818 E HN 0.191 nan 8.360 nan 0.000 0.416 819 V N 2.898 122.872 119.914 0.099 0.000 2.483 819 V HA 0.192 4.320 4.120 0.013 0.000 0.297 819 V C -0.528 175.577 176.094 0.018 0.000 1.027 819 V CA -0.790 61.523 62.300 0.020 0.000 0.855 819 V CB 1.734 33.507 31.823 -0.084 0.000 0.995 819 V HN 0.640 nan 8.190 nan 0.000 0.424 820 E N 3.149 123.363 120.200 0.024 0.000 2.283 820 E HA 0.556 4.914 4.350 0.013 0.000 0.278 820 E C -1.095 175.514 176.600 0.015 0.000 1.027 820 E CA -0.392 56.027 56.400 0.032 0.000 0.843 820 E CB 2.064 31.794 29.700 0.049 0.000 1.062 820 E HN 0.443 nan 8.360 nan 0.000 0.401 821 V N 1.843 121.768 119.914 0.019 0.000 2.588 821 V HA 0.695 4.823 4.120 0.013 0.000 0.304 821 V C 0.249 176.360 176.094 0.029 0.000 1.042 821 V CA -0.799 61.510 62.300 0.016 0.000 0.877 821 V CB 1.955 33.781 31.823 0.005 0.000 0.996 821 V HN 0.786 nan 8.190 nan 0.000 0.425 822 G N 3.603 112.427 108.800 0.040 0.000 2.620 822 G HA2 0.826 4.794 3.960 0.013 0.000 0.301 822 G HA3 0.826 4.794 3.960 0.013 0.000 0.301 822 G C -1.475 173.457 174.900 0.053 0.000 1.347 822 G CA -0.582 44.547 45.100 0.049 0.000 0.971 822 G HN 0.587 nan 8.290 nan 0.000 0.488 823 I N 0.718 121.316 120.570 0.048 0.000 2.498 823 I HA 0.768 4.946 4.170 0.013 0.000 0.290 823 I C 0.384 176.533 176.117 0.053 0.000 1.032 823 I CA -0.622 60.706 61.300 0.047 0.000 1.073 823 I CB 2.494 40.512 38.000 0.031 0.000 1.251 823 I HN 0.798 nan 8.210 nan 0.000 0.426 824 G N 3.375 112.214 108.800 0.064 0.000 2.559 824 G HA2 0.288 4.256 3.960 0.013 0.000 0.291 824 G HA3 0.288 4.256 3.960 0.013 0.000 0.291 824 G C -0.327 174.616 174.900 0.072 0.000 1.424 824 G CA -0.419 44.719 45.100 0.064 0.000 0.786 824 G HN 0.614 nan 8.290 nan 0.000 0.485 825 E N -0.508 119.729 120.200 0.062 0.000 2.152 825 E HA 0.017 4.375 4.350 0.013 0.000 0.192 825 E C 0.282 176.927 176.600 0.074 0.000 0.983 825 E CA 1.250 57.688 56.400 0.063 0.000 0.818 825 E CB 0.110 29.837 29.700 0.044 0.000 0.758 825 E HN 0.619 nan 8.360 nan 0.000 0.467 826 D N -1.791 118.661 120.400 0.086 0.000 2.547 826 D HA -0.035 4.613 4.640 0.013 0.000 0.231 826 D C 0.087 176.518 176.300 0.219 0.000 1.099 826 D CA -0.763 53.315 54.000 0.130 0.000 0.901 826 D CB 0.783 41.625 40.800 0.070 0.000 1.478 826 D HN -0.126 nan 8.370 nan 0.000 0.471 827 W N 1.132 122.470 121.300 0.063 0.000 2.304 827 W HA -0.228 4.440 4.660 0.013 0.000 0.315 827 W C 1.821 178.352 176.519 0.020 0.000 1.233 827 W CA 1.104 58.473 57.345 0.040 0.000 1.261 827 W CB -0.745 28.740 29.460 0.041 0.000 1.150 827 W HN 0.510 nan 8.180 nan 0.000 0.494 828 L N 0.798 122.124 121.223 0.172 0.000 2.017 828 L HA -0.203 4.145 4.340 0.013 0.000 0.208 828 L C 2.582 179.477 176.870 0.042 0.000 1.073 828 L CA 2.729 57.578 54.840 0.015 0.000 0.745 828 L CB -1.353 40.698 42.059 -0.014 0.000 0.894 828 L HN -0.169 nan 8.230 nan 0.000 0.432 829 S N -0.249 115.489 115.700 0.063 0.000 2.382 829 S HA -0.145 4.333 4.470 0.013 0.000 0.228 829 S C 2.100 176.743 174.600 0.072 0.000 1.027 829 S CA 1.004 59.235 58.200 0.052 0.000 0.991 829 S CB -0.608 62.619 63.200 0.045 0.000 0.823 829 S HN 0.644 nan 8.310 nan 0.000 0.469 830 A N 1.698 124.589 122.820 0.119 0.000 1.908 830 A HA -0.070 4.258 4.320 0.013 0.000 0.218 830 A C 1.389 179.041 177.584 0.113 0.000 1.181 830 A CA 1.179 53.293 52.037 0.128 0.000 0.627 830 A CB -0.249 18.864 19.000 0.188 0.000 0.818 830 A HN 0.186 nan 8.150 nan 0.000 0.445 831 K N 1.267 121.735 120.400 0.114 0.000 2.686 831 K HA 0.154 4.482 4.320 0.013 0.000 0.244 831 K C -0.057 176.565 176.600 0.037 0.000 1.262 831 K CA 0.247 56.574 56.287 0.066 0.000 1.199 831 K CB -0.375 32.130 32.500 0.008 0.000 1.428 831 K HN 0.560 nan 8.250 nan 0.000 0.247 832 E N 0.000 120.226 120.200 0.043 0.000 2.725 832 E HA 0.000 4.358 4.350 0.013 0.000 0.291 832 E CA 0.000 56.419 56.400 0.032 0.000 0.976 832 E CB 0.000 29.717 29.700 0.028 0.000 0.812 832 E HN 0.000 nan 8.360 nan 0.000 0.440