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 2xic_1_A DATA FIRST_RESID 290 DATA SEQUENCE TTSVLIRKYA IGDYSKLLEG ATLQLTGDXX XXFQARVFSS NDIGERIELS DATA SEQUENCE DGTYTLTELN SPAGYSIAEP ITFKVEAGKV YTIXXXXQIE NPNKEIVEPY DATA SEQUENCE SVEAYNDFEE FSVLTTQNYA KFYYAKNKNG SSQVVYCFNA DLKSPPDSED DATA SEQUENCE GGKTXTPDFT TGEVKYTHIA GRDLFKYTVK PRDTDPDTFL KHIKKVIEKG DATA SEQUENCE YREKGQAIEY SGLTETQLRA ATQLAIYYFT DSAELDKDKL KDYHGFGDXN DATA SEQUENCE DSTLAVAKIL VEYAQDSNPP QLTDLDFFIP NNNKYQSLIG TQWHPEDLVD DATA SEQUENCE IIRXEDKKEV IPVTHNLTLR KTVTGLAGDR TKDFHFEIEL KNNKQELLSQ DATA SEQUENCE TVKTDKTNLE FKDGKATINL KHGESLTLQG LPEGYSYLVK ETDSEGYKVK DATA SEQUENCE VNSQEVANAT VSKTGITSDE TLAFENNKEP 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 290 T HA 0.000 nan 4.350 nan 0.000 0.228 290 T C 0.000 174.712 174.700 0.019 0.000 1.109 290 T CA 0.000 62.118 62.100 0.030 0.000 1.349 290 T CB 0.000 68.896 68.868 0.047 0.000 0.612 291 T N 2.292 116.855 114.554 0.016 0.000 2.949 291 T HA 0.711 5.061 4.350 -0.000 0.000 0.300 291 T C -0.894 173.792 174.700 -0.023 0.000 0.988 291 T CA -0.473 61.626 62.100 -0.002 0.000 0.993 291 T CB 1.731 70.605 68.868 0.010 0.000 0.984 291 T HN 0.565 nan 8.240 nan 0.000 0.442 292 S N 2.522 118.200 115.700 -0.036 0.000 2.528 292 S HA 0.576 5.046 4.470 -0.000 0.000 0.277 292 S C 0.411 174.962 174.600 -0.080 0.000 1.297 292 S CA -0.735 57.432 58.200 -0.054 0.000 1.052 292 S CB 0.625 63.795 63.200 -0.050 0.000 0.917 292 S HN 0.734 nan 8.310 nan 0.000 0.492 293 V N 2.182 122.034 119.914 -0.103 0.000 3.040 293 V HA 0.728 4.848 4.120 -0.000 0.000 0.312 293 V C -1.169 174.844 176.094 -0.136 0.000 1.115 293 V CA -1.017 61.198 62.300 -0.143 0.000 0.998 293 V CB 1.691 33.386 31.823 -0.214 0.000 1.042 293 V HN 0.726 nan 8.190 nan 0.000 0.433 294 L N 4.070 125.212 121.223 -0.135 0.000 2.349 294 L HA 0.555 4.895 4.340 -0.000 0.000 0.278 294 L C -0.733 176.077 176.870 -0.099 0.000 0.996 294 L CA -0.712 54.062 54.840 -0.112 0.000 0.825 294 L CB 1.863 43.873 42.059 -0.081 0.000 1.243 294 L HN 0.551 nan 8.230 nan 0.000 0.412 295 I N 4.152 124.670 120.570 -0.088 0.000 2.379 295 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 295 I C 0.238 176.382 176.117 0.045 0.000 1.063 295 I CA 0.088 61.390 61.300 0.004 0.000 1.351 295 I CB 0.529 38.599 38.000 0.118 0.000 1.410 295 I HN 0.577 nan 8.210 nan 0.000 0.505 296 R N 4.270 124.811 120.500 0.069 0.000 2.480 296 R HA 0.411 4.750 4.340 -0.000 0.000 0.306 296 R C -0.582 175.772 176.300 0.089 0.000 0.958 296 R CA -1.049 55.081 56.100 0.049 0.000 0.861 296 R CB 2.423 32.776 30.300 0.087 0.000 1.171 296 R HN 0.293 nan 8.270 nan 0.000 0.445 297 K N 2.667 123.054 120.400 -0.022 0.000 2.211 297 K HA 0.300 4.620 4.320 -0.000 0.000 0.275 297 K C -1.480 175.055 176.600 -0.108 0.000 1.024 297 K CA -0.096 56.195 56.287 0.007 0.000 0.887 297 K CB 0.561 33.045 32.500 -0.025 0.000 1.084 297 K HN 0.341 nan 8.250 nan 0.000 0.463 298 Y N 0.863 121.205 120.300 0.071 0.000 2.630 298 Y HA 0.670 5.220 4.550 -0.000 0.000 0.337 298 Y C -0.182 175.755 175.900 0.062 0.000 1.051 298 Y CA -1.143 57.038 58.100 0.135 0.000 1.121 298 Y CB 2.196 40.832 38.460 0.293 0.000 1.299 298 Y HN 0.602 nan 8.280 nan 0.000 0.498 299 A N 1.928 124.883 122.820 0.224 0.000 2.288 299 A HA 0.595 4.915 4.320 -0.000 0.000 0.320 299 A C -0.664 176.923 177.584 0.006 0.000 1.217 299 A CA -0.677 51.422 52.037 0.104 0.000 0.840 299 A CB -0.081 18.982 19.000 0.104 0.000 1.179 299 A HN 0.714 nan 8.150 nan 0.000 0.504 300 I N 2.330 122.928 120.570 0.047 0.000 2.668 300 I HA 0.232 4.402 4.170 -0.000 0.000 0.285 300 I C 1.508 177.490 176.117 -0.224 0.000 1.168 300 I CA 1.811 63.071 61.300 -0.067 0.000 1.424 300 I CB 0.376 38.400 38.000 0.038 0.000 1.377 300 I HN 1.074 nan 8.210 nan 0.000 0.560 301 G N 4.691 113.199 108.800 -0.488 0.000 2.258 301 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.233 301 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.233 301 G C -0.033 174.661 174.900 -0.343 0.000 1.006 301 G CA 0.135 45.042 45.100 -0.321 0.000 0.620 301 G HN 0.666 nan 8.290 nan 0.000 0.511 302 D N -0.511 119.619 120.400 -0.449 0.000 2.358 302 D HA 0.555 5.195 4.640 -0.000 0.000 0.253 302 D C -0.090 176.113 176.300 -0.162 0.000 1.288 302 D CA -0.829 53.043 54.000 -0.213 0.000 0.950 302 D CB 0.135 40.905 40.800 -0.050 0.000 1.197 302 D HN 0.138 nan 8.370 nan 0.000 0.550 303 Y N 1.100 121.550 120.300 0.251 0.000 2.625 303 Y HA 0.115 4.665 4.550 0.000 0.000 0.285 303 Y C 2.188 178.325 175.900 0.396 0.000 1.168 303 Y CA -0.142 58.195 58.100 0.395 0.000 1.250 303 Y CB 0.113 38.821 38.460 0.413 0.000 1.130 303 Y HN 0.332 nan 8.280 nan 0.000 0.526 304 S N 0.244 116.114 115.700 0.283 0.000 2.561 304 S HA 0.029 4.499 4.470 -0.000 0.000 0.225 304 S C 0.447 174.909 174.600 -0.230 0.000 0.977 304 S CA -0.005 58.227 58.200 0.054 0.000 0.926 304 S CB -0.426 62.766 63.200 -0.013 0.000 0.769 304 S HN 0.519 nan 8.310 nan 0.000 0.533 305 K N -0.528 119.886 120.400 0.024 0.000 2.597 305 K HA 0.547 4.867 4.320 -0.000 0.000 0.282 305 K C -1.633 175.020 176.600 0.088 0.000 0.975 305 K CA -1.138 55.136 56.287 -0.023 0.000 0.867 305 K CB 0.414 32.850 32.500 -0.108 0.000 1.465 305 K HN -0.048 nan 8.250 nan 0.000 0.417 306 L N 1.453 122.681 121.223 0.010 0.000 2.439 306 L HA 0.194 4.534 4.340 -0.000 0.000 0.269 306 L C -0.170 176.623 176.870 -0.128 0.000 1.179 306 L CA -0.219 54.491 54.840 -0.217 0.000 0.828 306 L CB 0.251 42.170 42.059 -0.233 0.000 1.106 306 L HN 0.619 nan 8.230 nan 0.000 0.467 307 L N 3.592 124.720 121.223 -0.158 0.000 2.342 307 L HA 0.239 4.579 4.340 -0.000 0.000 0.285 307 L C 0.252 177.045 176.870 -0.128 0.000 1.095 307 L CA 0.385 55.131 54.840 -0.157 0.000 0.843 307 L CB -0.288 41.620 42.059 -0.253 0.000 1.201 307 L HN 0.581 nan 8.230 nan 0.000 0.445 308 E N 3.394 123.541 120.200 -0.088 0.000 2.349 308 E HA 0.513 4.863 4.350 -0.000 0.000 0.262 308 E C 0.830 177.395 176.600 -0.058 0.000 1.088 308 E CA 0.153 56.521 56.400 -0.054 0.000 0.899 308 E CB 0.707 30.389 29.700 -0.030 0.000 1.044 308 E HN 0.839 nan 8.360 nan 0.000 0.420 309 G N 0.489 109.267 108.800 -0.035 0.000 2.175 309 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 309 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 309 G C 0.162 175.036 174.900 -0.043 0.000 0.982 309 G CA -0.053 45.029 45.100 -0.030 0.000 0.641 309 G HN 0.720 nan 8.290 nan 0.000 0.527 310 A N 0.487 123.269 122.820 -0.063 0.000 2.328 310 A HA 0.703 5.023 4.320 -0.000 0.000 0.284 310 A C 0.579 178.109 177.584 -0.091 0.000 1.160 310 A CA 0.739 52.730 52.037 -0.076 0.000 0.818 310 A CB 0.510 19.457 19.000 -0.089 0.000 1.087 310 A HN 0.706 nan 8.150 nan 0.000 0.504 311 T N 4.054 118.549 114.554 -0.100 0.000 2.728 311 T HA 0.493 4.843 4.350 -0.000 0.000 0.296 311 T C -0.108 174.457 174.700 -0.225 0.000 0.940 311 T CA 0.225 62.238 62.100 -0.144 0.000 1.013 311 T CB -0.274 68.539 68.868 -0.092 0.000 0.912 311 T HN 0.437 nan 8.240 nan 0.000 0.484 312 L N 2.992 123.948 121.223 -0.445 0.000 2.333 312 L HA 0.625 4.965 4.340 -0.000 0.000 0.269 312 L C 0.022 176.510 176.870 -0.638 0.000 1.010 312 L CA -0.951 53.539 54.840 -0.584 0.000 0.818 312 L CB 2.052 43.607 42.059 -0.840 0.000 1.306 312 L HN 0.487 nan 8.230 nan 0.000 0.430 313 Q N 2.432 122.049 119.800 -0.306 0.000 2.275 313 Q HA 0.408 4.747 4.340 -0.000 0.000 0.266 313 Q C -1.850 174.212 176.000 0.103 0.000 1.002 313 Q CA -0.774 54.978 55.803 -0.085 0.000 0.761 313 Q CB 2.308 31.030 28.738 -0.026 0.000 1.255 313 Q HN 0.493 nan 8.270 nan 0.000 0.446 314 L N 3.369 124.768 121.223 0.293 0.000 2.264 314 L HA 0.542 4.882 4.340 -0.000 0.000 0.289 314 L C -0.852 176.267 176.870 0.416 0.000 1.044 314 L CA 0.525 55.605 54.840 0.401 0.000 0.807 314 L CB 1.750 44.140 42.059 0.551 0.000 1.192 314 L HN 0.589 nan 8.230 nan 0.000 0.425 315 T N 3.725 118.482 114.554 0.338 0.000 2.885 315 T HA 0.798 5.148 4.350 -0.000 0.000 0.285 315 T C -0.158 174.725 174.700 0.304 0.000 1.019 315 T CA -0.280 62.013 62.100 0.322 0.000 1.010 315 T CB 1.454 70.419 68.868 0.161 0.000 1.022 315 T HN 0.819 nan 8.240 nan 0.000 0.466 316 G N 1.771 110.776 108.800 0.343 0.000 2.473 316 G HA2 0.587 4.547 3.960 -0.000 0.000 0.321 316 G HA3 0.587 4.547 3.960 -0.000 0.000 0.321 316 G C -0.872 173.980 174.900 -0.080 0.000 1.200 316 G CA -0.603 44.485 45.100 -0.021 0.000 0.963 316 G HN 0.557 nan 8.290 nan 0.000 0.483 323 Q N 4.960 124.398 119.800 -0.604 0.000 2.295 323 Q HA 0.710 5.050 4.340 -0.000 0.000 0.259 323 Q C -0.420 175.167 176.000 -0.688 0.000 0.976 323 Q CA 0.069 55.597 55.803 -0.457 0.000 0.923 323 Q CB 1.547 30.123 28.738 -0.270 0.000 1.185 323 Q HN 0.784 nan 8.270 nan 0.000 0.410 324 A N 5.096 127.752 122.820 -0.275 0.000 2.445 324 A HA 0.552 4.871 4.320 -0.000 0.000 0.242 324 A C -0.352 177.202 177.584 -0.050 0.000 1.075 324 A CA -0.114 51.884 52.037 -0.065 0.000 0.777 324 A CB 0.174 19.224 19.000 0.083 0.000 1.013 324 A HN 0.866 nan 8.150 nan 0.000 0.493 325 R N 0.475 121.011 120.500 0.060 0.000 2.707 325 R HA 0.698 5.038 4.340 -0.000 0.000 0.272 325 R C -2.100 174.309 176.300 0.183 0.000 1.011 325 R CA -0.745 55.413 56.100 0.096 0.000 0.893 325 R CB 1.287 31.642 30.300 0.090 0.000 1.233 325 R HN 0.349 nan 8.270 nan 0.000 0.464 326 V N 2.723 122.719 119.914 0.138 0.000 2.513 326 V HA 0.670 4.790 4.120 -0.000 0.000 0.299 326 V C -0.706 175.482 176.094 0.158 0.000 1.035 326 V CA -0.505 61.831 62.300 0.060 0.000 0.889 326 V CB 1.178 32.996 31.823 -0.008 0.000 0.988 326 V HN 0.736 nan 8.190 nan 0.000 0.440 327 F N 1.147 121.112 119.950 0.024 0.000 2.685 327 F HA 0.809 5.338 4.527 0.003 0.000 0.315 327 F C -0.338 175.469 175.800 0.011 0.000 1.126 327 F CA -1.136 56.873 58.000 0.016 0.000 0.950 327 F CB 1.743 40.754 39.000 0.019 0.000 1.360 327 F HN 0.337 nan 8.300 nan 0.000 0.469 328 S N 0.957 116.785 115.700 0.213 0.000 2.489 328 S HA 0.539 5.009 4.470 -0.000 0.000 0.291 328 S C -0.442 174.276 174.600 0.196 0.000 1.151 328 S CA -0.355 57.905 58.200 0.099 0.000 1.082 328 S CB 0.506 63.748 63.200 0.069 0.000 1.019 328 S HN 1.092 nan 8.310 nan 0.000 0.492 329 S N 4.363 120.121 115.700 0.097 0.000 2.533 329 S HA 0.299 4.769 4.470 -0.000 0.000 0.282 329 S C 0.002 174.637 174.600 0.058 0.000 1.304 329 S CA -0.619 57.645 58.200 0.106 0.000 1.063 329 S CB 0.013 63.226 63.200 0.022 0.000 0.881 329 S HN 0.867 nan 8.310 nan 0.000 0.493 330 N N 0.666 119.396 118.700 0.050 0.000 3.002 330 N HA 0.323 5.063 4.740 -0.000 0.000 0.331 330 N C -0.167 175.338 175.510 -0.010 0.000 1.384 330 N CA -0.684 52.377 53.050 0.017 0.000 0.780 330 N CB 0.170 38.671 38.487 0.023 0.000 1.492 330 N HN 0.578 nan 8.380 nan 0.000 0.608 331 D N -1.070 119.328 120.400 -0.004 0.000 2.355 331 D HA -0.000 4.640 4.640 -0.000 0.000 0.218 331 D C 1.363 177.673 176.300 0.016 0.000 1.004 331 D CA 0.411 54.413 54.000 0.004 0.000 0.880 331 D CB -0.140 40.669 40.800 0.015 0.000 0.911 331 D HN 0.703 nan 8.370 nan 0.000 0.528 332 I N -4.216 116.353 120.570 -0.002 0.000 4.244 332 I HA 0.475 4.645 4.170 -0.000 0.000 0.318 332 I C 0.706 176.803 176.117 -0.032 0.000 1.282 332 I CA 0.215 61.509 61.300 -0.009 0.000 1.276 332 I CB 0.834 38.831 38.000 -0.005 0.000 1.183 332 I HN 0.043 nan 8.210 nan 0.000 0.431 333 G N 2.338 111.116 108.800 -0.036 0.000 2.528 333 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.681 333 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.681 333 G C -1.338 173.517 174.900 -0.075 0.000 1.340 333 G CA -0.721 44.352 45.100 -0.046 0.000 0.855 333 G HN 0.337 nan 8.290 nan 0.000 0.649 334 E N 0.029 120.157 120.200 -0.121 0.000 2.129 334 E HA 0.550 4.900 4.350 -0.000 0.000 0.283 334 E C 0.616 177.078 176.600 -0.231 0.000 1.080 334 E CA -0.667 55.575 56.400 -0.264 0.000 0.867 334 E CB 0.573 29.880 29.700 -0.656 0.000 1.056 334 E HN 0.586 nan 8.360 nan 0.000 0.404 335 R N 4.903 125.299 120.500 -0.173 0.000 2.267 335 R HA 0.361 4.701 4.340 -0.000 0.000 0.319 335 R C -0.963 175.259 176.300 -0.130 0.000 1.067 335 R CA -0.061 55.962 56.100 -0.128 0.000 0.936 335 R CB -0.107 30.140 30.300 -0.088 0.000 1.006 335 R HN 0.593 nan 8.270 nan 0.000 0.452 336 I N 3.341 123.843 120.570 -0.114 0.000 2.619 336 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 336 I C -0.346 175.741 176.117 -0.050 0.000 1.100 336 I CA -1.071 60.182 61.300 -0.078 0.000 1.043 336 I CB 2.391 40.343 38.000 -0.079 0.000 1.239 336 I HN 0.371 nan 8.210 nan 0.000 0.420 337 E N 6.830 127.025 120.200 -0.009 0.000 2.146 337 E HA 0.561 4.911 4.350 -0.000 0.000 0.282 337 E C -0.984 175.636 176.600 0.034 0.000 0.989 337 E CA -0.451 55.952 56.400 0.005 0.000 0.799 337 E CB 2.260 31.971 29.700 0.018 0.000 1.088 337 E HN 0.449 nan 8.360 nan 0.000 0.397 338 L N 1.668 122.890 121.223 -0.002 0.000 2.365 338 L HA 0.371 4.710 4.340 -0.000 0.000 0.273 338 L C 0.308 177.228 176.870 0.083 0.000 1.000 338 L CA -0.811 54.018 54.840 -0.019 0.000 0.819 338 L CB 1.914 43.821 42.059 -0.255 0.000 1.284 338 L HN 0.293 nan 8.230 nan 0.000 0.418 339 S N 0.432 116.234 115.700 0.169 0.000 2.603 339 S HA 0.151 4.621 4.470 -0.000 0.000 0.268 339 S C -0.540 174.173 174.600 0.189 0.000 1.317 339 S CA -0.779 57.517 58.200 0.160 0.000 1.012 339 S CB 0.673 63.966 63.200 0.156 0.000 0.926 339 S HN 0.470 nan 8.310 nan 0.000 0.539 340 D N 1.287 121.762 120.400 0.125 0.000 2.533 340 D HA 0.461 5.101 4.640 -0.000 0.000 0.236 340 D C 0.553 176.880 176.300 0.044 0.000 1.137 340 D CA 1.169 55.233 54.000 0.108 0.000 0.867 340 D CB 0.312 41.155 40.800 0.071 0.000 1.170 340 D HN 0.751 nan 8.370 nan 0.000 0.474 341 G N 0.647 109.449 108.800 0.003 0.000 2.321 341 G HA2 0.282 4.242 3.960 -0.000 0.000 0.298 341 G HA3 0.282 4.242 3.960 -0.000 0.000 0.298 341 G C -1.191 173.495 174.900 -0.355 0.000 1.385 341 G CA -0.850 44.102 45.100 -0.247 0.000 0.856 341 G HN 0.308 nan 8.290 nan 0.000 0.584 342 T N 1.158 115.421 114.554 -0.485 0.000 2.749 342 T HA 0.645 4.995 4.350 -0.000 0.000 0.287 342 T C -0.989 173.292 174.700 -0.699 0.000 0.970 342 T CA 0.181 62.031 62.100 -0.418 0.000 0.980 342 T CB 0.481 69.207 68.868 -0.236 0.000 0.924 342 T HN 0.359 nan 8.240 nan 0.000 0.456 343 Y N 0.786 120.710 120.300 -0.625 0.000 2.587 343 Y HA 0.632 5.182 4.550 -0.001 0.000 0.337 343 Y C 0.773 176.289 175.900 -0.640 0.000 1.065 343 Y CA -1.014 56.645 58.100 -0.733 0.000 1.126 343 Y CB 2.017 39.813 38.460 -1.108 0.000 1.279 343 Y HN 0.424 nan 8.280 nan 0.000 0.489 344 T N 2.787 117.259 114.554 -0.137 0.000 2.879 344 T HA 0.409 4.759 4.350 -0.000 0.000 0.290 344 T C -1.713 173.067 174.700 0.133 0.000 0.993 344 T CA -0.530 61.568 62.100 -0.003 0.000 0.975 344 T CB 1.164 70.040 68.868 0.013 0.000 0.981 344 T HN 0.392 nan 8.240 nan 0.000 0.439 345 L N 3.797 125.146 121.223 0.211 0.000 2.287 345 L HA 0.682 5.022 4.340 -0.000 0.000 0.287 345 L C -0.425 176.522 176.870 0.128 0.000 1.022 345 L CA 0.254 55.230 54.840 0.227 0.000 0.814 345 L CB 1.097 43.341 42.059 0.308 0.000 1.217 345 L HN 0.625 nan 8.230 nan 0.000 0.420 346 T N 3.874 118.474 114.554 0.077 0.000 2.841 346 T HA 0.331 4.681 4.350 -0.000 0.000 0.283 346 T C -0.744 173.946 174.700 -0.016 0.000 1.000 346 T CA -0.462 61.658 62.100 0.033 0.000 0.977 346 T CB 1.447 70.333 68.868 0.030 0.000 0.979 346 T HN 0.600 nan 8.240 nan 0.000 0.446 347 E N 3.128 123.318 120.200 -0.016 0.000 2.089 347 E HA 0.296 4.646 4.350 -0.000 0.000 0.284 347 E C 0.532 177.111 176.600 -0.036 0.000 1.023 347 E CA -0.365 56.010 56.400 -0.042 0.000 0.819 347 E CB 0.377 30.063 29.700 -0.024 0.000 1.076 347 E HN 0.556 nan 8.360 nan 0.000 0.396 348 L N 3.676 124.866 121.223 -0.054 0.000 2.068 348 L HA 0.028 4.367 4.340 -0.000 0.000 0.204 348 L C 0.688 177.542 176.870 -0.026 0.000 1.076 348 L CA 0.786 55.605 54.840 -0.036 0.000 0.753 348 L CB -0.452 41.580 42.059 -0.045 0.000 0.910 348 L HN 0.594 nan 8.230 nan 0.000 0.439 349 N N -1.719 116.961 118.700 -0.033 0.000 2.494 349 N HA 0.380 5.120 4.740 -0.000 0.000 0.270 349 N C -0.882 174.616 175.510 -0.019 0.000 1.285 349 N CA -0.666 52.374 53.050 -0.017 0.000 0.812 349 N CB 1.676 40.158 38.487 -0.009 0.000 1.557 349 N HN -0.030 nan 8.380 nan 0.000 0.487 350 S N -0.876 114.826 115.700 0.004 0.000 2.704 350 S HA 0.722 5.192 4.470 -0.000 0.000 0.305 350 S C -2.756 171.866 174.600 0.037 0.000 1.107 350 S CA -1.230 56.975 58.200 0.010 0.000 0.993 350 S CB 1.078 64.305 63.200 0.045 0.000 1.110 350 S HN 0.491 nan 8.310 nan 0.000 0.534 351 P HA 0.293 nan 4.420 nan 0.000 0.269 351 P C -0.647 176.774 177.300 0.201 0.000 1.215 351 P CA -0.185 62.969 63.100 0.091 0.000 0.780 351 P CB 0.080 31.800 31.700 0.034 0.000 0.898 352 A N 2.017 124.921 122.820 0.139 0.000 2.548 352 A HA 0.406 4.726 4.320 -0.000 0.000 0.247 352 A C 1.485 179.134 177.584 0.109 0.000 1.067 352 A CA 0.957 53.054 52.037 0.100 0.000 0.757 352 A CB -1.436 17.598 19.000 0.056 0.000 0.996 352 A HN 0.864 nan 8.150 nan 0.000 0.504 353 G N 1.229 110.037 108.800 0.012 0.000 2.259 353 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 353 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 353 G C -0.020 174.699 174.900 -0.302 0.000 1.001 353 G CA 0.256 45.247 45.100 -0.183 0.000 0.627 353 G HN 0.824 nan 8.290 nan 0.000 0.501 354 Y N 1.642 121.937 120.300 -0.008 0.000 2.446 354 Y HA 0.716 5.265 4.550 -0.003 0.000 0.338 354 Y C 0.890 176.783 175.900 -0.011 0.000 1.055 354 Y CA -0.429 57.666 58.100 -0.008 0.000 1.101 354 Y CB 2.004 40.462 38.460 -0.003 0.000 1.221 354 Y HN 0.112 nan 8.280 nan 0.000 0.460 355 S N 2.049 117.829 115.700 0.134 0.000 2.614 355 S HA 0.392 4.862 4.470 -0.000 0.000 0.265 355 S C -0.027 174.614 174.600 0.068 0.000 1.303 355 S CA -0.703 57.535 58.200 0.063 0.000 1.000 355 S CB 0.390 63.601 63.200 0.017 0.000 0.935 355 S HN 0.402 nan 8.310 nan 0.000 0.551 356 I N 1.956 122.545 120.570 0.031 0.000 2.556 356 I HA 0.161 4.331 4.170 -0.000 0.000 0.284 356 I C 0.725 176.851 176.117 0.015 0.000 1.114 356 I CA -0.323 60.988 61.300 0.019 0.000 1.418 356 I CB 0.484 38.488 38.000 0.005 0.000 1.394 356 I HN 0.611 nan 8.210 nan 0.000 0.552 357 A N 6.340 129.172 122.820 0.020 0.000 2.302 357 A HA 0.316 4.636 4.320 -0.000 0.000 0.285 357 A C 0.011 177.606 177.584 0.018 0.000 1.105 357 A CA -0.557 51.495 52.037 0.025 0.000 0.816 357 A CB 0.310 19.333 19.000 0.038 0.000 1.067 357 A HN 0.754 nan 8.150 nan 0.000 0.489 358 E N 1.292 121.503 120.200 0.018 0.000 2.392 358 E HA 0.233 4.582 4.350 -0.000 0.000 0.264 358 E C -2.232 174.389 176.600 0.036 0.000 1.024 358 E CA -1.208 55.202 56.400 0.017 0.000 0.903 358 E CB -0.012 29.695 29.700 0.013 0.000 0.963 358 E HN 0.386 nan 8.360 nan 0.000 0.432 359 P HA 0.026 nan 4.420 nan 0.000 0.268 359 P C -0.776 176.572 177.300 0.081 0.000 1.204 359 P CA 0.056 63.192 63.100 0.059 0.000 0.768 359 P CB 0.412 32.142 31.700 0.049 0.000 0.842 360 I N 2.846 123.489 120.570 0.121 0.000 2.325 360 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 360 I C 0.578 176.819 176.117 0.207 0.000 1.019 360 I CA 0.119 61.518 61.300 0.165 0.000 1.302 360 I CB 0.387 38.507 38.000 0.200 0.000 1.401 360 I HN 0.189 nan 8.210 nan 0.000 0.485 361 T N 8.179 122.829 114.554 0.161 0.000 2.749 361 T HA 0.607 4.956 4.350 -0.000 0.000 0.287 361 T C -0.305 174.507 174.700 0.187 0.000 0.970 361 T CA -0.240 61.921 62.100 0.102 0.000 0.980 361 T CB 0.416 69.307 68.868 0.039 0.000 0.924 361 T HN 0.392 nan 8.240 nan 0.000 0.456 362 F N 0.702 120.711 119.950 0.098 0.000 2.640 362 F HA 0.854 5.380 4.527 -0.001 0.000 0.324 362 F C -0.575 175.312 175.800 0.144 0.000 1.077 362 F CA -1.539 56.528 58.000 0.111 0.000 0.965 362 F CB 1.716 40.772 39.000 0.093 0.000 1.351 362 F HN 0.267 nan 8.300 nan 0.000 0.487 363 K N 1.914 122.536 120.400 0.370 0.000 2.507 363 K HA 0.637 4.956 4.320 -0.000 0.000 0.252 363 K C -2.083 174.750 176.600 0.387 0.000 0.943 363 K CA -0.714 55.728 56.287 0.258 0.000 0.808 363 K CB 2.165 34.779 32.500 0.190 0.000 1.142 363 K HN 0.715 nan 8.250 nan 0.000 0.426 364 V N 3.646 123.762 119.914 0.338 0.000 2.439 364 V HA 0.397 4.516 4.120 -0.000 0.000 0.282 364 V C -0.390 175.840 176.094 0.226 0.000 1.039 364 V CA -0.313 62.162 62.300 0.291 0.000 0.913 364 V CB 1.267 33.272 31.823 0.303 0.000 0.983 364 V HN 0.856 nan 8.190 nan 0.000 0.460 365 E N 3.805 124.144 120.200 0.232 0.000 2.415 365 E HA 0.505 4.855 4.350 -0.000 0.000 0.302 365 E C -0.192 176.518 176.600 0.184 0.000 0.907 365 E CA -0.072 56.451 56.400 0.204 0.000 0.798 365 E CB 1.535 31.375 29.700 0.232 0.000 1.315 365 E HN 1.155 nan 8.360 nan 0.000 0.396 366 A N 3.142 126.031 122.820 0.116 0.000 2.610 366 A HA -0.156 4.164 4.320 -0.000 0.000 0.299 366 A C 1.205 178.831 177.584 0.070 0.000 1.487 366 A CA 1.814 53.904 52.037 0.088 0.000 0.743 366 A CB -2.357 16.699 19.000 0.092 0.000 1.070 366 A HN 1.841 nan 8.150 nan 0.000 0.439 367 G N -1.838 106.996 108.800 0.057 0.000 2.212 367 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.266 367 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.266 367 G C 0.225 175.121 174.900 -0.007 0.000 0.978 367 G CA 1.446 46.561 45.100 0.025 0.000 0.632 367 G HN 1.176 nan 8.290 nan 0.000 0.537 368 K N -0.538 119.852 120.400 -0.017 0.000 2.221 368 K HA 0.725 5.045 4.320 -0.000 0.000 0.243 368 K C -0.264 176.217 176.600 -0.198 0.000 0.968 368 K CA -0.837 55.357 56.287 -0.154 0.000 0.846 368 K CB 2.648 34.993 32.500 -0.259 0.000 1.141 368 K HN 0.036 nan 8.250 nan 0.000 0.434 369 V N 2.244 121.967 119.914 -0.319 0.000 2.581 369 V HA 0.412 4.532 4.120 -0.000 0.000 0.303 369 V C -1.283 174.561 176.094 -0.416 0.000 1.041 369 V CA -0.791 61.389 62.300 -0.199 0.000 0.907 369 V CB 0.929 32.678 31.823 -0.122 0.000 0.994 369 V HN 0.581 nan 8.190 nan 0.000 0.442 370 Y N 1.072 121.439 120.300 0.112 0.000 2.462 370 Y HA 0.606 5.156 4.550 -0.001 0.000 0.346 370 Y C 0.662 176.644 175.900 0.136 0.000 0.976 370 Y CA -0.900 57.254 58.100 0.091 0.000 1.044 370 Y CB 2.140 40.643 38.460 0.072 0.000 1.230 370 Y HN 0.700 nan 8.280 nan 0.000 0.455 371 T N 1.089 115.784 114.554 0.236 0.000 2.907 371 T HA 0.683 5.033 4.350 -0.000 0.000 0.284 371 T C -0.156 174.643 174.700 0.164 0.000 1.004 371 T CA -0.652 61.567 62.100 0.198 0.000 1.063 371 T CB 0.993 69.934 68.868 0.121 0.000 0.992 371 T HN 0.350 nan 8.240 nan 0.000 0.483 378 I N -0.765 119.885 120.570 0.132 0.000 2.740 378 I HA 0.646 4.815 4.170 -0.000 0.000 0.303 378 I C -0.105 176.168 176.117 0.261 0.000 1.044 378 I CA -1.186 60.206 61.300 0.153 0.000 1.064 378 I CB 1.994 40.042 38.000 0.079 0.000 1.249 378 I HN 0.498 nan 8.210 nan 0.000 0.433 379 E N 2.634 122.968 120.200 0.223 0.000 2.392 379 E HA -0.013 4.337 4.350 -0.000 0.000 0.264 379 E C -0.151 176.441 176.600 -0.013 0.000 1.024 379 E CA -0.205 56.237 56.400 0.070 0.000 0.903 379 E CB 0.512 30.218 29.700 0.010 0.000 0.963 379 E HN 0.604 nan 8.360 nan 0.000 0.432 380 N N 5.256 123.896 118.700 -0.100 0.000 2.386 380 N HA -0.054 4.686 4.740 -0.000 0.000 0.273 380 N C -1.849 173.622 175.510 -0.064 0.000 1.331 380 N CA -1.002 52.002 53.050 -0.076 0.000 0.891 380 N CB 0.778 39.188 38.487 -0.128 0.000 1.139 380 N HN 0.291 nan 8.380 nan 0.000 0.487 381 P HA -0.021 nan 4.420 nan 0.000 0.241 381 P C -0.935 176.325 177.300 -0.066 0.000 1.191 381 P CA 0.628 63.697 63.100 -0.052 0.000 0.771 381 P CB 0.094 31.768 31.700 -0.043 0.000 0.929 382 N N 0.896 119.551 118.700 -0.076 0.000 2.699 382 N HA 0.215 4.955 4.740 -0.000 0.000 0.232 382 N C -0.449 175.009 175.510 -0.087 0.000 1.027 382 N CA -0.367 52.629 53.050 -0.089 0.000 0.920 382 N CB 0.723 39.153 38.487 -0.095 0.000 1.148 382 N HN -0.065 nan 8.380 nan 0.000 0.509 383 K N 2.157 122.510 120.400 -0.078 0.000 2.413 383 K HA 0.378 4.698 4.320 -0.000 0.000 0.257 383 K C -0.787 175.734 176.600 -0.133 0.000 0.946 383 K CA -0.542 55.694 56.287 -0.085 0.000 0.823 383 K CB 1.870 34.347 32.500 -0.038 0.000 1.109 383 K HN 0.462 nan 8.250 nan 0.000 0.427 384 E N 2.611 122.725 120.200 -0.143 0.000 2.383 384 E HA 0.310 4.659 4.350 -0.000 0.000 0.275 384 E C -0.152 176.355 176.600 -0.155 0.000 0.918 384 E CA -0.976 55.323 56.400 -0.168 0.000 0.764 384 E CB 2.101 31.746 29.700 -0.091 0.000 1.252 384 E HN 0.513 nan 8.360 nan 0.000 0.449 385 I N -1.197 119.278 120.570 -0.158 0.000 2.993 385 I HA 0.012 4.182 4.170 -0.000 0.000 0.286 385 I C 0.980 177.060 176.117 -0.062 0.000 1.215 385 I CA -0.613 60.637 61.300 -0.084 0.000 1.393 385 I CB 0.441 38.437 38.000 -0.007 0.000 1.371 385 I HN 0.310 nan 8.210 nan 0.000 0.602 386 V N 1.999 121.888 119.914 -0.043 0.000 2.379 386 V HA -0.101 4.019 4.120 -0.000 0.000 0.245 386 V C 1.344 177.419 176.094 -0.031 0.000 1.044 386 V CA 1.537 63.813 62.300 -0.040 0.000 1.036 386 V CB -0.880 30.924 31.823 -0.032 0.000 0.664 386 V HN 0.853 nan 8.190 nan 0.000 0.453 387 E N 2.183 122.373 120.200 -0.018 0.000 2.035 387 E HA 0.229 4.579 4.350 -0.000 0.000 0.271 387 E C -2.517 174.070 176.600 -0.020 0.000 0.953 387 E CA -2.374 54.022 56.400 -0.006 0.000 0.777 387 E CB 1.457 31.165 29.700 0.013 0.000 1.104 387 E HN 0.304 nan 8.360 nan 0.000 0.408 388 P HA -0.024 nan 4.420 nan 0.000 0.274 388 P C -0.902 176.321 177.300 -0.127 0.000 1.231 388 P CA -0.001 62.955 63.100 -0.240 0.000 0.790 388 P CB 0.295 31.775 31.700 -0.366 0.000 0.951 389 Y N -0.486 119.871 120.300 0.096 0.000 3.125 389 Y HA -0.206 4.344 4.550 -0.001 0.000 0.200 389 Y C 1.099 177.040 175.900 0.068 0.000 1.373 389 Y CA 1.033 59.176 58.100 0.072 0.000 1.180 389 Y CB -3.095 35.379 38.460 0.023 0.000 1.381 389 Y HN 0.492 nan 8.280 nan 0.000 0.501 390 S N -3.681 112.113 115.700 0.158 0.000 2.649 390 S HA 0.421 4.891 4.470 -0.000 0.000 0.246 390 S C 0.112 174.790 174.600 0.129 0.000 1.057 390 S CA 0.143 58.417 58.200 0.123 0.000 1.051 390 S CB 0.468 63.717 63.200 0.081 0.000 1.018 390 S HN 0.093 nan 8.310 nan 0.000 0.569 391 V N 3.083 123.105 119.914 0.180 0.000 2.432 391 V HA 0.350 4.470 4.120 -0.000 0.000 0.275 391 V C -0.160 176.034 176.094 0.167 0.000 1.043 391 V CA -0.461 61.934 62.300 0.158 0.000 0.925 391 V CB 1.248 33.202 31.823 0.218 0.000 0.985 391 V HN 0.410 nan 8.190 nan 0.000 0.466 392 E N 3.390 123.640 120.200 0.082 0.000 2.229 392 E HA 0.615 4.965 4.350 -0.000 0.000 0.283 392 E C -0.217 176.361 176.600 -0.036 0.000 1.030 392 E CA -0.222 56.234 56.400 0.093 0.000 0.836 392 E CB 1.513 31.265 29.700 0.087 0.000 1.068 392 E HN 0.800 nan 8.360 nan 0.000 0.401 393 A N 3.384 126.139 122.820 -0.107 0.000 2.374 393 A HA 0.704 5.024 4.320 -0.000 0.000 0.317 393 A C -1.388 176.202 177.584 0.010 0.000 1.094 393 A CA -0.660 51.179 52.037 -0.330 0.000 0.765 393 A CB 0.690 19.099 19.000 -0.985 0.000 1.268 393 A HN 0.642 nan 8.150 nan 0.000 0.438 394 Y N -0.542 119.743 120.300 -0.026 0.000 2.644 394 Y HA 0.761 5.311 4.550 -0.000 0.000 0.338 394 Y C -0.805 175.236 175.900 0.234 0.000 1.119 394 Y CA -1.493 56.673 58.100 0.109 0.000 1.060 394 Y CB 1.319 39.842 38.460 0.105 0.000 1.294 394 Y HN 0.556 nan 8.280 nan 0.000 0.472 395 N N 1.246 120.227 118.700 0.469 0.000 2.446 395 N HA 0.151 4.891 4.740 -0.000 0.000 0.265 395 N C -1.611 174.245 175.510 0.576 0.000 0.975 395 N CA -0.428 52.923 53.050 0.502 0.000 0.928 395 N CB 0.964 39.757 38.487 0.511 0.000 1.160 395 N HN 0.750 nan 8.380 nan 0.000 0.495 396 D N 4.067 124.835 120.400 0.613 0.000 2.441 396 D HA -0.035 4.605 4.640 -0.000 0.000 0.243 396 D C 0.612 177.143 176.300 0.385 0.000 1.257 396 D CA 0.022 54.342 54.000 0.534 0.000 1.027 396 D CB -0.297 40.822 40.800 0.532 0.000 1.084 396 D HN 0.572 nan 8.370 nan 0.000 0.514 397 F N 2.301 122.383 119.950 0.221 0.000 2.216 397 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 397 F C 2.207 178.093 175.800 0.143 0.000 1.085 397 F CA 1.209 59.312 58.000 0.171 0.000 1.326 397 F CB 0.286 39.369 39.000 0.138 0.000 1.027 397 F HN 0.415 nan 8.300 nan 0.000 0.497 398 E N 0.928 121.276 120.200 0.247 0.000 2.110 398 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 398 E C 0.660 177.293 176.600 0.055 0.000 0.988 398 E CA 0.694 57.175 56.400 0.135 0.000 0.804 398 E CB -0.381 29.377 29.700 0.097 0.000 0.745 398 E HN 0.490 nan 8.360 nan 0.000 0.458 399 E N 0.001 120.193 120.200 -0.013 0.000 2.290 399 E HA 0.071 4.421 4.350 -0.000 0.000 0.277 399 E C -1.497 174.997 176.600 -0.177 0.000 1.035 399 E CA -0.296 55.978 56.400 -0.210 0.000 0.873 399 E CB 0.375 29.757 29.700 -0.530 0.000 1.029 399 E HN 0.085 nan 8.360 nan 0.000 0.419 400 F N 3.620 123.447 119.950 -0.205 0.000 2.460 400 F HA 0.383 4.910 4.527 -0.000 0.000 0.341 400 F C -0.815 174.990 175.800 0.008 0.000 1.130 400 F CA -0.372 57.605 58.000 -0.038 0.000 0.962 400 F CB 1.816 40.797 39.000 -0.032 0.000 1.171 400 F HN 0.289 nan 8.300 nan 0.000 0.436 401 S N 5.873 121.595 115.700 0.037 0.000 2.652 401 S HA 0.502 4.972 4.470 -0.000 0.000 0.273 401 S C -1.055 173.555 174.600 0.018 0.000 1.172 401 S CA -0.710 57.576 58.200 0.144 0.000 1.009 401 S CB 0.546 63.873 63.200 0.212 0.000 1.094 401 S HN 0.824 nan 8.310 nan 0.000 0.471 402 V N 4.152 124.058 119.914 -0.013 0.000 3.051 402 V HA 0.503 4.623 4.120 -0.000 0.000 0.306 402 V C 1.017 177.079 176.094 -0.053 0.000 1.083 402 V CA -0.117 62.145 62.300 -0.064 0.000 1.104 402 V CB 0.807 32.649 31.823 0.032 0.000 1.027 402 V HN 0.821 nan 8.190 nan 0.000 0.483 403 L N 2.223 123.404 121.223 -0.071 0.000 2.269 403 L HA 0.247 4.586 4.340 -0.000 0.000 0.200 403 L C 1.934 178.778 176.870 -0.042 0.000 1.069 403 L CA 2.297 57.086 54.840 -0.085 0.000 0.804 403 L CB 0.006 42.012 42.059 -0.087 0.000 0.987 403 L HN 1.104 nan 8.230 nan 0.000 0.468 404 T N -3.480 111.062 114.554 -0.020 0.000 3.511 404 T HA 0.036 4.385 4.350 -0.000 0.000 0.220 404 T C 1.139 175.849 174.700 0.016 0.000 0.962 404 T CA 0.655 62.756 62.100 0.001 0.000 1.099 404 T CB 0.227 69.099 68.868 0.007 0.000 1.197 404 T HN 0.215 nan 8.240 nan 0.000 0.343 405 T N -0.364 114.200 114.554 0.017 0.000 3.054 405 T HA 0.452 4.802 4.350 -0.000 0.000 0.255 405 T C 0.324 175.051 174.700 0.045 0.000 1.035 405 T CA -0.121 62.000 62.100 0.035 0.000 0.941 405 T CB 0.469 69.355 68.868 0.030 0.000 1.026 405 T HN 0.197 nan 8.240 nan 0.000 0.533 406 Q N 1.007 120.811 119.800 0.007 0.000 2.377 406 Q HA 0.412 4.752 4.340 -0.000 0.000 0.279 406 Q C -1.317 174.585 176.000 -0.163 0.000 1.049 406 Q CA -1.063 54.724 55.803 -0.027 0.000 0.825 406 Q CB 1.806 30.526 28.738 -0.030 0.000 1.401 406 Q HN 0.146 nan 8.270 nan 0.000 0.404 407 N N 1.081 119.547 118.700 -0.389 0.000 2.219 407 N HA -0.179 4.561 4.740 -0.000 0.000 0.263 407 N C 0.218 175.524 175.510 -0.340 0.000 1.269 407 N CA 0.710 53.340 53.050 -0.700 0.000 0.831 407 N CB 0.386 38.239 38.487 -1.057 0.000 1.059 407 N HN 0.622 nan 8.380 nan 0.000 0.475 408 Y N 4.797 124.844 120.300 -0.421 0.000 2.128 408 Y HA -0.182 4.368 4.550 -0.000 0.000 0.284 408 Y C 1.691 177.257 175.900 -0.556 0.000 1.154 408 Y CA 2.293 60.087 58.100 -0.511 0.000 1.149 408 Y CB -0.750 37.312 38.460 -0.664 0.000 0.976 408 Y HN 0.736 nan 8.280 nan 0.000 0.505 409 A N 0.015 122.469 122.820 -0.609 0.000 2.832 409 A HA -0.292 4.028 4.320 -0.000 0.000 0.280 409 A C 0.792 177.954 177.584 -0.703 0.000 1.464 409 A CA 1.468 53.219 52.037 -0.475 0.000 0.804 409 A CB -2.170 16.618 19.000 -0.354 0.000 1.020 409 A HN 0.570 nan 8.150 nan 0.000 0.563 410 K N -0.876 118.689 120.400 -1.391 0.000 3.278 410 K HA 0.334 4.654 4.320 -0.000 0.000 0.200 410 K C -0.946 174.634 176.600 -1.700 0.000 1.107 410 K CA -0.229 55.119 56.287 -1.565 0.000 0.923 410 K CB 0.325 31.855 32.500 -1.616 0.000 0.787 410 K HN 0.347 nan 8.250 nan 0.000 0.481 411 F N 1.615 121.102 119.950 -0.770 0.000 2.567 411 F HA 0.222 4.749 4.527 -0.000 0.000 0.352 411 F C -0.062 175.432 175.800 -0.510 0.000 1.229 411 F CA -0.612 57.092 58.000 -0.494 0.000 1.228 411 F CB -0.146 38.795 39.000 -0.098 0.000 1.568 411 F HN 0.088 nan 8.300 nan 0.000 0.634 412 Y N 1.491 121.567 120.300 -0.373 0.000 2.308 412 Y HA 0.476 5.027 4.550 0.000 0.000 0.329 412 Y C -0.331 175.101 175.900 -0.780 0.000 1.111 412 Y CA -1.579 56.266 58.100 -0.425 0.000 1.179 412 Y CB 0.343 38.623 38.460 -0.300 0.000 1.201 412 Y HN 0.342 nan 8.280 nan 0.000 0.483 413 Y N -0.013 120.017 120.300 -0.451 0.000 2.609 413 Y HA 0.781 5.331 4.550 -0.000 0.000 0.342 413 Y C -0.522 174.949 175.900 -0.715 0.000 1.058 413 Y CA -1.599 56.120 58.100 -0.636 0.000 1.055 413 Y CB 2.074 39.961 38.460 -0.956 0.000 1.292 413 Y HN 0.594 nan 8.280 nan 0.000 0.476 414 A N 1.751 124.313 122.820 -0.430 0.000 2.359 414 A HA 0.605 4.925 4.320 -0.000 0.000 0.303 414 A C -1.324 176.061 177.584 -0.332 0.000 1.066 414 A CA -1.086 50.578 52.037 -0.621 0.000 0.730 414 A CB 0.817 19.042 19.000 -1.292 0.000 1.211 414 A HN 0.706 nan 8.150 nan 0.000 0.439 415 K N 2.711 122.992 120.400 -0.198 0.000 2.349 415 K HA 0.183 4.503 4.320 -0.000 0.000 0.288 415 K C -0.189 176.327 176.600 -0.141 0.000 1.058 415 K CA -0.417 55.824 56.287 -0.077 0.000 0.953 415 K CB 0.572 33.080 32.500 0.014 0.000 0.997 415 K HN 0.703 nan 8.250 nan 0.000 0.477 416 N N 2.224 120.835 118.700 -0.148 0.000 2.381 416 N HA -0.003 4.737 4.740 -0.000 0.000 0.254 416 N C 0.992 176.437 175.510 -0.108 0.000 1.264 416 N CA -0.197 52.722 53.050 -0.218 0.000 0.942 416 N CB 0.735 39.060 38.487 -0.270 0.000 1.190 416 N HN 0.455 nan 8.380 nan 0.000 0.495 417 K N 0.755 121.099 120.400 -0.093 0.000 2.074 417 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 417 K C 1.137 177.729 176.600 -0.013 0.000 1.048 417 K CA 1.530 57.799 56.287 -0.030 0.000 0.926 417 K CB -0.122 32.375 32.500 -0.006 0.000 0.713 417 K HN 0.548 nan 8.250 nan 0.000 0.444 418 N N -0.628 118.069 118.700 -0.003 0.000 2.520 418 N HA -0.076 4.663 4.740 -0.000 0.000 0.185 418 N C 1.170 176.678 175.510 -0.002 0.000 1.068 418 N CA 1.532 54.586 53.050 0.005 0.000 0.911 418 N CB 0.073 38.573 38.487 0.022 0.000 0.961 418 N HN 0.413 nan 8.380 nan 0.000 0.446 419 G N -0.745 108.048 108.800 -0.011 0.000 2.253 419 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.209 419 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.209 419 G C 0.088 174.980 174.900 -0.012 0.000 0.997 419 G CA 0.222 45.314 45.100 -0.014 0.000 0.640 419 G HN 0.832 nan 8.290 nan 0.000 0.496 420 S N 0.276 115.973 115.700 -0.004 0.000 2.593 420 S HA 0.686 5.156 4.470 -0.000 0.000 0.269 420 S C 0.275 174.876 174.600 0.001 0.000 1.334 420 S CA 0.665 58.867 58.200 0.004 0.000 1.015 420 S CB 1.775 64.990 63.200 0.026 0.000 0.912 420 S HN 0.849 nan 8.310 nan 0.000 0.541 421 S N 1.627 117.334 115.700 0.012 0.000 2.509 421 S HA 0.493 4.963 4.470 -0.000 0.000 0.297 421 S C -0.422 174.217 174.600 0.065 0.000 1.118 421 S CA -0.925 57.290 58.200 0.025 0.000 1.074 421 S CB 1.275 64.480 63.200 0.009 0.000 1.038 421 S HN 0.833 nan 8.310 nan 0.000 0.498 422 Q N 0.443 120.274 119.800 0.052 0.000 2.342 422 Q HA 0.713 5.052 4.340 -0.000 0.000 0.267 422 Q C -1.147 174.891 176.000 0.063 0.000 1.038 422 Q CA -1.019 54.833 55.803 0.082 0.000 0.832 422 Q CB 0.940 29.725 28.738 0.078 0.000 1.323 422 Q HN 0.335 nan 8.270 nan 0.000 0.448 423 V N 2.878 122.808 119.914 0.027 0.000 2.585 423 V HA 0.244 4.364 4.120 -0.000 0.000 0.296 423 V C 0.426 176.363 176.094 -0.263 0.000 1.035 423 V CA -0.120 62.059 62.300 -0.202 0.000 1.084 423 V CB 0.478 32.200 31.823 -0.167 0.000 0.953 423 V HN 0.673 nan 8.190 nan 0.000 0.483 424 V N 3.467 123.132 119.914 -0.416 0.000 3.126 424 V HA 0.766 4.886 4.120 -0.000 0.000 0.314 424 V C -1.401 174.440 176.094 -0.422 0.000 1.138 424 V CA -0.973 61.153 62.300 -0.290 0.000 1.034 424 V CB 2.204 33.886 31.823 -0.235 0.000 1.075 424 V HN 0.595 nan 8.190 nan 0.000 0.442 425 Y N 0.166 120.539 120.300 0.123 0.000 2.462 425 Y HA 0.628 5.178 4.550 -0.000 0.000 0.346 425 Y C 0.391 176.405 175.900 0.190 0.000 0.976 425 Y CA -0.602 57.615 58.100 0.195 0.000 1.044 425 Y CB 1.662 40.218 38.460 0.161 0.000 1.230 425 Y HN 1.061 nan 8.280 nan 0.000 0.455 426 C N 3.571 123.090 119.300 0.364 0.000 2.648 426 C HA 0.080 4.540 4.460 -0.000 0.000 0.419 426 C C 1.388 176.648 174.990 0.451 0.000 1.352 426 C CA 0.118 59.300 59.018 0.274 0.000 1.816 426 C CB -1.160 26.747 27.740 0.279 0.000 2.598 426 C HN 0.910 nan 8.230 nan 0.000 0.598 427 F N 3.363 123.475 119.950 0.271 0.000 2.731 427 F HA 0.314 4.841 4.527 -0.001 0.000 0.298 427 F C 0.771 176.799 175.800 0.380 0.000 1.106 427 F CA 0.257 58.476 58.000 0.365 0.000 1.329 427 F CB 0.050 39.286 39.000 0.394 0.000 1.100 427 F HN 0.679 nan 8.300 nan 0.000 0.592 428 N N -0.251 118.687 118.700 0.396 0.000 2.664 428 N HA 0.385 5.125 4.740 -0.000 0.000 0.257 428 N C 0.716 176.270 175.510 0.073 0.000 1.108 428 N CA 0.181 53.363 53.050 0.221 0.000 0.822 428 N CB 1.387 40.014 38.487 0.232 0.000 1.199 428 N HN 0.036 nan 8.380 nan 0.000 0.529 429 A N 1.159 123.890 122.820 -0.149 0.000 1.915 429 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 429 A C 1.606 178.908 177.584 -0.469 0.000 1.198 429 A CA 1.656 53.265 52.037 -0.714 0.000 0.647 429 A CB -0.160 18.105 19.000 -1.225 0.000 0.825 429 A HN 0.551 nan 8.150 nan 0.000 0.456 430 D N -0.937 119.354 120.400 -0.180 0.000 2.333 430 D HA 0.164 4.804 4.640 -0.000 0.000 0.208 430 D C 0.672 176.969 176.300 -0.005 0.000 0.984 430 D CA 0.145 54.135 54.000 -0.015 0.000 0.873 430 D CB 0.031 40.844 40.800 0.022 0.000 0.935 430 D HN 0.401 nan 8.370 nan 0.000 0.521 431 L N 0.861 122.079 121.223 -0.009 0.000 2.456 431 L HA 0.198 4.538 4.340 -0.000 0.000 0.257 431 L C 0.844 177.679 176.870 -0.057 0.000 1.162 431 L CA -0.558 54.274 54.840 -0.012 0.000 0.808 431 L CB 0.742 42.830 42.059 0.049 0.000 1.136 431 L HN -0.382 nan 8.230 nan 0.000 0.466 432 K N 0.680 120.978 120.400 -0.170 0.000 2.401 432 K HA 0.091 4.411 4.320 -0.000 0.000 0.278 432 K C 0.203 176.721 176.600 -0.137 0.000 1.018 432 K CA -0.220 55.897 56.287 -0.284 0.000 0.981 432 K CB 0.721 32.741 32.500 -0.801 0.000 0.933 432 K HN 0.687 nan 8.250 nan 0.000 0.477 433 S N 3.563 119.227 115.700 -0.060 0.000 2.589 433 S HA 0.236 4.706 4.470 -0.000 0.000 0.265 433 S C -2.099 172.568 174.600 0.112 0.000 1.342 433 S CA -1.290 56.868 58.200 -0.071 0.000 1.005 433 S CB 0.381 63.607 63.200 0.044 0.000 0.909 433 S HN 0.372 nan 8.310 nan 0.000 0.555 434 P HA 0.264 nan 4.420 nan 0.000 0.270 434 P C -2.673 174.805 177.300 0.295 0.000 1.223 434 P CA -1.395 61.844 63.100 0.231 0.000 0.785 434 P CB -1.262 30.457 31.700 0.032 0.000 0.923 435 P HA -0.052 nan 4.420 nan 0.000 0.261 435 P C -0.285 177.171 177.300 0.259 0.000 1.165 435 P CA 0.909 64.161 63.100 0.253 0.000 0.759 435 P CB -0.014 31.797 31.700 0.185 0.000 0.772 436 D N 0.924 121.447 120.400 0.205 0.000 2.414 436 D HA 0.199 4.839 4.640 -0.000 0.000 0.242 436 D C 0.357 176.747 176.300 0.150 0.000 1.129 436 D CA 0.696 54.810 54.000 0.189 0.000 0.885 436 D CB 0.286 41.064 40.800 -0.037 0.000 1.198 436 D HN 0.080 nan 8.370 nan 0.000 0.437 437 S N 0.633 116.461 115.700 0.214 0.000 2.547 437 S HA 0.256 4.726 4.470 -0.000 0.000 0.281 437 S C 0.148 174.830 174.600 0.136 0.000 1.118 437 S CA -0.639 57.626 58.200 0.109 0.000 0.947 437 S CB 1.536 64.747 63.200 0.020 0.000 1.053 437 S HN 0.289 nan 8.310 nan 0.000 0.482 438 E N 1.679 121.916 120.200 0.061 0.000 2.481 438 E HA 0.178 4.528 4.350 -0.000 0.000 0.198 438 E C -0.431 176.190 176.600 0.034 0.000 1.027 438 E CA 0.279 56.733 56.400 0.091 0.000 0.900 438 E CB 0.374 30.108 29.700 0.057 0.000 0.993 438 E HN 0.685 nan 8.360 nan 0.000 0.482 439 D N -1.718 118.664 120.400 -0.030 0.000 2.837 439 D HA 0.203 4.843 4.640 -0.000 0.000 0.340 439 D C 0.608 176.817 176.300 -0.151 0.000 1.451 439 D CA -0.096 53.861 54.000 -0.071 0.000 0.798 439 D CB -0.061 40.697 40.800 -0.070 0.000 1.169 439 D HN 0.070 nan 8.370 nan 0.000 0.449 440 G N 0.097 108.794 108.800 -0.171 0.000 2.273 440 G HA2 0.056 4.016 3.960 -0.000 0.000 0.280 440 G HA3 0.056 4.016 3.960 -0.000 0.000 0.280 440 G C 1.176 175.666 174.900 -0.682 0.000 1.047 440 G CA 0.490 45.420 45.100 -0.282 0.000 0.869 440 G HN 1.503 nan 8.290 nan 0.000 0.502 441 G N -1.329 106.843 108.800 -1.047 0.000 2.175 441 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 441 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 441 G C 1.142 175.717 174.900 -0.542 0.000 0.982 441 G CA 1.229 45.454 45.100 -1.458 0.000 0.641 441 G HN 0.934 nan 8.290 nan 0.000 0.527 442 K N 0.024 120.220 120.400 -0.340 0.000 2.062 442 K HA 0.163 4.483 4.320 -0.000 0.000 0.205 442 K C 1.652 178.175 176.600 -0.130 0.000 1.051 442 K CA 1.616 57.793 56.287 -0.183 0.000 0.941 442 K CB -0.055 32.364 32.500 -0.134 0.000 0.719 442 K HN 0.688 nan 8.250 nan 0.000 0.440 446 P HA 0.431 nan 4.420 nan 0.000 0.274 446 P C -0.639 176.707 177.300 0.077 0.000 1.246 446 P CA -0.446 62.674 63.100 0.032 0.000 0.795 446 P CB 0.536 32.243 31.700 0.012 0.000 1.006 447 D N -0.453 119.983 120.400 0.059 0.000 2.304 447 D HA 0.059 4.699 4.640 -0.000 0.000 0.250 447 D C 0.722 177.108 176.300 0.142 0.000 1.107 447 D CA -0.256 53.834 54.000 0.150 0.000 0.885 447 D CB 0.204 41.083 40.800 0.131 0.000 1.192 447 D HN 0.265 nan 8.370 nan 0.000 0.436 448 F N 2.091 122.074 119.950 0.056 0.000 2.161 448 F HA -0.206 4.321 4.527 -0.000 0.000 0.300 448 F C 2.226 178.041 175.800 0.024 0.000 1.089 448 F CA 2.094 60.113 58.000 0.032 0.000 1.282 448 F CB 0.054 39.072 39.000 0.030 0.000 1.010 448 F HN 0.561 nan 8.300 nan 0.000 0.485 449 T N -4.485 110.136 114.554 0.112 0.000 3.010 449 T HA -0.018 4.332 4.350 -0.000 0.000 0.252 449 T C 1.553 176.233 174.700 -0.034 0.000 1.047 449 T CA 1.033 63.149 62.100 0.026 0.000 1.140 449 T CB -0.634 68.306 68.868 0.119 0.000 0.885 449 T HN 0.291 nan 8.240 nan 0.000 0.464 450 T N -1.721 112.826 114.554 -0.012 0.000 3.084 450 T HA 0.583 4.933 4.350 -0.000 0.000 0.270 450 T C 1.266 175.921 174.700 -0.075 0.000 1.008 450 T CA 0.365 62.436 62.100 -0.048 0.000 0.900 450 T CB -0.071 68.770 68.868 -0.044 0.000 1.084 450 T HN 1.011 nan 8.240 nan 0.000 0.538 451 G N 1.789 110.547 108.800 -0.070 0.000 2.553 451 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.242 451 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.242 451 G C -0.658 174.200 174.900 -0.070 0.000 1.277 451 G CA -0.514 44.545 45.100 -0.070 0.000 0.910 451 G HN 0.621 nan 8.290 nan 0.000 0.576 452 E N -0.506 119.658 120.200 -0.061 0.000 2.415 452 E HA 0.347 4.697 4.350 -0.000 0.000 0.263 452 E C 0.226 176.760 176.600 -0.110 0.000 0.995 452 E CA -0.069 56.296 56.400 -0.058 0.000 0.915 452 E CB 0.996 30.682 29.700 -0.024 0.000 0.951 452 E HN 0.454 nan 8.360 nan 0.000 0.449 453 V N 5.264 125.084 119.914 -0.156 0.000 2.339 453 V HA 0.134 4.254 4.120 -0.000 0.000 0.261 453 V C 0.138 176.154 176.094 -0.131 0.000 1.058 453 V CA -0.007 62.116 62.300 -0.296 0.000 0.897 453 V CB 0.363 31.840 31.823 -0.578 0.000 1.052 453 V HN 0.572 nan 8.190 nan 0.000 0.480 454 K N 3.564 123.896 120.400 -0.114 0.000 2.258 454 K HA 0.738 5.058 4.320 -0.000 0.000 0.236 454 K C -1.528 175.086 176.600 0.024 0.000 1.008 454 K CA -0.714 55.634 56.287 0.102 0.000 0.869 454 K CB 2.035 34.616 32.500 0.135 0.000 1.171 454 K HN 0.456 nan 8.250 nan 0.000 0.447 455 Y N -0.519 119.888 120.300 0.178 0.000 2.462 455 Y HA 0.286 4.836 4.550 0.000 0.000 0.346 455 Y C -0.135 175.868 175.900 0.170 0.000 0.976 455 Y CA -0.912 57.327 58.100 0.231 0.000 1.044 455 Y CB 2.229 40.813 38.460 0.206 0.000 1.230 455 Y HN 0.401 nan 8.280 nan 0.000 0.455 456 T N 2.661 117.318 114.554 0.172 0.000 2.780 456 T HA 0.066 4.416 4.350 -0.000 0.000 0.294 456 T C -0.572 174.210 174.700 0.137 0.000 0.949 456 T CA -0.358 61.723 62.100 -0.032 0.000 1.074 456 T CB -0.214 68.451 68.868 -0.338 0.000 0.910 456 T HN 0.586 nan 8.240 nan 0.000 0.501 457 H N 5.189 124.256 119.070 -0.005 0.000 2.652 457 H HA 0.548 5.104 4.556 -0.000 0.000 0.298 457 H C -0.333 174.881 175.328 -0.189 0.000 1.076 457 H CA -0.796 55.144 56.048 -0.180 0.000 1.360 457 H CB 0.349 30.061 29.762 -0.083 0.000 1.421 457 H HN 0.647 nan 8.280 nan 0.000 0.464 458 I N 1.876 122.235 120.570 -0.352 0.000 3.108 458 I HA 0.718 4.888 4.170 -0.000 0.000 0.312 458 I C -0.717 175.282 176.117 -0.198 0.000 1.095 458 I CA -1.337 59.781 61.300 -0.303 0.000 1.000 458 I CB 1.964 39.879 38.000 -0.142 0.000 1.229 458 I HN 0.570 nan 8.210 nan 0.000 0.454 459 A N 1.782 124.563 122.820 -0.064 0.000 2.401 459 A HA 0.517 4.836 4.320 -0.000 0.000 0.259 459 A C 0.755 178.329 177.584 -0.017 0.000 1.103 459 A CA 0.036 52.170 52.037 0.162 0.000 0.789 459 A CB 0.061 19.203 19.000 0.236 0.000 1.035 459 A HN 1.091 nan 8.150 nan 0.000 0.491 460 G N 2.450 111.233 108.800 -0.028 0.000 3.284 460 G HA2 0.398 4.358 3.960 -0.000 0.000 0.251 460 G HA3 0.398 4.358 3.960 -0.000 0.000 0.251 460 G C 0.342 175.125 174.900 -0.196 0.000 0.913 460 G CA -0.321 44.681 45.100 -0.163 0.000 1.947 460 G HN 0.726 nan 8.290 nan 0.000 0.635 461 R N 0.018 120.412 120.500 -0.176 0.000 2.778 461 R HA 0.448 4.788 4.340 -0.000 0.000 0.277 461 R C -0.248 175.992 176.300 -0.101 0.000 0.977 461 R CA -0.912 55.111 56.100 -0.127 0.000 0.950 461 R CB 1.229 31.464 30.300 -0.108 0.000 1.165 461 R HN 0.141 nan 8.270 nan 0.000 0.474 462 D N 1.126 121.504 120.400 -0.036 0.000 2.699 462 D HA -0.155 4.485 4.640 -0.000 0.000 0.239 462 D C -0.074 176.264 176.300 0.064 0.000 1.136 462 D CA 0.566 54.573 54.000 0.011 0.000 0.668 462 D CB -0.559 40.221 40.800 -0.033 0.000 1.060 462 D HN 0.595 nan 8.370 nan 0.000 0.429 463 L N -0.625 120.662 121.223 0.107 0.000 2.446 463 L HA 0.098 4.438 4.340 -0.000 0.000 0.219 463 L C 2.224 179.372 176.870 0.463 0.000 1.116 463 L CA 0.090 55.017 54.840 0.144 0.000 0.844 463 L CB -0.268 41.801 42.059 0.018 0.000 0.970 463 L HN 0.231 nan 8.230 nan 0.000 0.457 464 F N 2.223 122.287 119.950 0.190 0.000 2.126 464 F HA -0.294 4.232 4.527 -0.001 0.000 0.299 464 F C 2.563 178.310 175.800 -0.088 0.000 1.096 464 F CA 1.682 59.600 58.000 -0.136 0.000 1.255 464 F CB 0.061 38.986 39.000 -0.125 0.000 0.997 464 F HN 0.051 nan 8.300 nan 0.000 0.479 465 K N -0.922 119.440 120.400 -0.064 0.000 2.504 465 K HA -0.170 4.150 4.320 -0.000 0.000 0.195 465 K C 0.826 177.297 176.600 -0.214 0.000 1.036 465 K CA 1.238 57.396 56.287 -0.215 0.000 0.984 465 K CB -0.690 31.685 32.500 -0.208 0.000 0.788 465 K HN 0.396 nan 8.250 nan 0.000 0.488 466 Y N 2.406 122.763 120.300 0.095 0.000 2.462 466 Y HA 0.027 4.577 4.550 0.001 0.000 0.261 466 Y C 1.005 177.085 175.900 0.300 0.000 1.146 466 Y CA 0.126 58.396 58.100 0.283 0.000 1.283 466 Y CB 0.270 38.962 38.460 0.388 0.000 1.090 466 Y HN 0.095 nan 8.280 nan 0.000 0.526 467 T N -2.733 111.935 114.554 0.190 0.000 2.910 467 T HA 0.265 4.615 4.350 -0.000 0.000 0.293 467 T C 1.124 175.776 174.700 -0.079 0.000 1.015 467 T CA -0.496 61.606 62.100 0.004 0.000 1.094 467 T CB 1.985 70.657 68.868 -0.327 0.000 0.968 467 T HN -0.046 nan 8.240 nan 0.000 0.521 468 V N 1.580 121.479 119.914 -0.026 0.000 2.426 468 V HA 0.255 4.375 4.120 -0.000 0.000 0.242 468 V C 1.394 177.448 176.094 -0.068 0.000 1.036 468 V CA 1.128 63.411 62.300 -0.028 0.000 1.044 468 V CB -0.475 31.358 31.823 0.015 0.000 0.688 468 V HN 1.014 nan 8.190 nan 0.000 0.462 469 K N 1.303 121.663 120.400 -0.067 0.000 3.098 469 K HA 0.282 4.602 4.320 -0.000 0.000 0.170 469 K C -2.932 173.637 176.600 -0.053 0.000 1.106 469 K CA -1.591 54.662 56.287 -0.056 0.000 0.864 469 K CB 1.523 34.006 32.500 -0.028 0.000 1.047 469 K HN 0.207 nan 8.250 nan 0.000 0.609 470 P HA 0.134 nan 4.420 nan 0.000 0.277 470 P C -0.264 177.088 177.300 0.087 0.000 1.240 470 P CA -0.392 62.704 63.100 -0.008 0.000 0.798 470 P CB 1.681 33.280 31.700 -0.169 0.000 0.979 471 R N 0.964 121.561 120.500 0.162 0.000 2.093 471 R HA 0.018 4.358 4.340 -0.000 0.000 0.224 471 R C 0.360 176.792 176.300 0.221 0.000 1.101 471 R CA 0.820 56.984 56.100 0.108 0.000 0.979 471 R CB 0.064 30.357 30.300 -0.011 0.000 0.877 471 R HN 0.549 nan 8.270 nan 0.000 0.441 472 D N -0.800 119.837 120.400 0.394 0.000 2.329 472 D HA 0.007 4.647 4.640 -0.000 0.000 0.246 472 D C 0.752 177.202 176.300 0.251 0.000 1.111 472 D CA 0.448 54.657 54.000 0.349 0.000 0.941 472 D CB 1.909 42.985 40.800 0.460 0.000 1.169 472 D HN 0.253 nan 8.370 nan 0.000 0.441 473 T N -2.952 111.648 114.554 0.078 0.000 2.969 473 T HA 0.023 4.373 4.350 -0.000 0.000 0.250 473 T C 0.374 174.894 174.700 -0.300 0.000 1.021 473 T CA -0.264 61.828 62.100 -0.014 0.000 1.003 473 T CB 0.352 69.235 68.868 0.025 0.000 1.040 473 T HN 0.133 nan 8.240 nan 0.000 0.492 474 D N 2.552 122.776 120.400 -0.293 0.000 2.232 474 D HA 0.396 5.036 4.640 -0.000 0.000 0.242 474 D C -1.802 174.179 176.300 -0.531 0.000 1.093 474 D CA -2.589 51.201 54.000 -0.350 0.000 0.845 474 D CB 2.078 42.770 40.800 -0.179 0.000 1.124 474 D HN -0.074 nan 8.370 nan 0.000 0.467 475 P HA -0.068 nan 4.420 nan 0.000 0.217 475 P C 0.488 177.719 177.300 -0.114 0.000 1.150 475 P CA 0.761 63.581 63.100 -0.467 0.000 0.832 475 P CB 0.395 31.944 31.700 -0.252 0.000 0.787 476 D N -1.205 119.112 120.400 -0.139 0.000 2.097 476 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 476 D C 1.858 178.059 176.300 -0.166 0.000 0.984 476 D CA 1.459 55.391 54.000 -0.114 0.000 0.826 476 D CB -1.183 39.550 40.800 -0.110 0.000 0.973 476 D HN 0.113 nan 8.370 nan 0.000 0.460 477 T N 0.399 114.827 114.554 -0.209 0.000 2.833 477 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 477 T C 1.680 176.059 174.700 -0.534 0.000 1.054 477 T CA 0.617 62.496 62.100 -0.367 0.000 1.135 477 T CB -0.372 68.335 68.868 -0.268 0.000 0.869 477 T HN 0.137 nan 8.240 nan 0.000 0.466 478 F N 1.636 121.389 119.950 -0.329 0.000 2.113 478 F HA 0.053 4.580 4.527 0.000 0.000 0.297 478 F C 1.933 177.660 175.800 -0.122 0.000 1.103 478 F CA 0.612 58.534 58.000 -0.131 0.000 1.248 478 F CB -0.502 38.586 39.000 0.147 0.000 0.999 478 F HN 0.023 nan 8.300 nan 0.000 0.475 479 L N 1.249 122.419 121.223 -0.090 0.000 2.083 479 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 479 L C 2.455 179.164 176.870 -0.269 0.000 1.083 479 L CA 1.997 56.739 54.840 -0.163 0.000 0.752 479 L CB -1.078 40.957 42.059 -0.041 0.000 0.899 479 L HN 0.245 nan 8.230 nan 0.000 0.433 480 K N -1.233 118.985 120.400 -0.304 0.000 2.009 480 K HA -0.248 4.072 4.320 -0.000 0.000 0.210 480 K C 2.085 178.486 176.600 -0.331 0.000 1.049 480 K CA 2.158 58.261 56.287 -0.306 0.000 0.929 480 K CB -0.375 31.920 32.500 -0.341 0.000 0.714 480 K HN 0.590 nan 8.250 nan 0.000 0.440 481 H N -0.058 118.714 119.070 -0.497 0.000 2.353 481 H HA -0.102 4.454 4.556 -0.000 0.000 0.300 481 H C 2.170 177.041 175.328 -0.762 0.000 1.090 481 H CA 1.140 56.696 56.048 -0.820 0.000 1.327 481 H CB 0.153 29.009 29.762 -1.511 0.000 1.383 481 H HN 0.163 nan 8.280 nan 0.000 0.508 482 I N 1.376 121.613 120.570 -0.555 0.000 2.163 482 I HA -0.229 3.941 4.170 -0.000 0.000 0.240 482 I C 2.145 178.189 176.117 -0.123 0.000 1.081 482 I CA 1.341 62.463 61.300 -0.297 0.000 1.353 482 I CB -0.864 36.999 38.000 -0.228 0.000 1.054 482 I HN 0.226 nan 8.210 nan 0.000 0.407 483 K N 0.820 121.141 120.400 -0.132 0.000 2.107 483 K HA -0.225 4.095 4.320 -0.000 0.000 0.211 483 K C 2.009 178.605 176.600 -0.005 0.000 1.049 483 K CA 1.629 57.877 56.287 -0.064 0.000 0.927 483 K CB -0.112 32.328 32.500 -0.100 0.000 0.714 483 K HN 0.341 nan 8.250 nan 0.000 0.452 484 K N 0.272 120.658 120.400 -0.023 0.000 2.296 484 K HA -0.026 4.294 4.320 -0.000 0.000 0.200 484 K C 2.024 178.752 176.600 0.214 0.000 1.048 484 K CA 0.659 57.011 56.287 0.109 0.000 0.966 484 K CB 0.192 32.627 32.500 -0.108 0.000 0.754 484 K HN -0.016 nan 8.250 nan 0.000 0.466 485 V N 1.960 121.931 119.914 0.094 0.000 2.323 485 V HA -0.209 3.911 4.120 -0.000 0.000 0.244 485 V C 2.237 178.373 176.094 0.069 0.000 1.041 485 V CA 1.220 63.581 62.300 0.102 0.000 1.025 485 V CB -0.292 31.581 31.823 0.083 0.000 0.656 485 V HN 0.217 nan 8.190 nan 0.000 0.451 486 I N 0.251 120.859 120.570 0.064 0.000 2.264 486 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 486 I C 2.507 178.687 176.117 0.105 0.000 1.111 486 I CA 1.685 63.041 61.300 0.093 0.000 1.382 486 I CB -1.041 37.036 38.000 0.127 0.000 1.060 486 I HN 0.539 nan 8.210 nan 0.000 0.418 487 E N 1.363 121.627 120.200 0.107 0.000 2.017 487 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 487 E C 1.809 178.445 176.600 0.059 0.000 0.997 487 E CA 1.299 57.757 56.400 0.096 0.000 0.804 487 E CB 0.114 29.902 29.700 0.147 0.000 0.757 487 E HN 0.362 nan 8.360 nan 0.000 0.448 488 K N 0.076 120.505 120.400 0.049 0.000 2.444 488 K HA 0.099 4.419 4.320 -0.000 0.000 0.193 488 K C 0.849 177.521 176.600 0.121 0.000 1.024 488 K CA 0.176 56.466 56.287 0.005 0.000 1.077 488 K CB 0.865 33.275 32.500 -0.150 0.000 0.833 488 K HN 0.110 nan 8.250 nan 0.000 0.517 489 G N 0.291 109.159 108.800 0.114 0.000 2.504 489 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.257 489 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.257 489 G C -1.111 173.928 174.900 0.232 0.000 1.451 489 G CA -0.330 44.855 45.100 0.140 0.000 1.059 489 G HN 0.166 nan 8.290 nan 0.000 0.550 490 Y N 0.188 120.581 120.300 0.155 0.000 2.367 490 Y HA 0.531 5.080 4.550 -0.000 0.000 0.342 490 Y C 1.469 177.512 175.900 0.238 0.000 0.979 490 Y CA -0.513 57.702 58.100 0.192 0.000 1.161 490 Y CB 1.132 39.711 38.460 0.197 0.000 1.155 490 Y HN 0.404 nan 8.280 nan 0.000 0.503 491 R N 2.765 123.117 120.500 -0.248 0.000 2.342 491 R HA 0.257 4.597 4.340 -0.000 0.000 0.204 491 R C -0.481 175.640 176.300 -0.297 0.000 0.882 491 R CA 0.136 56.145 56.100 -0.151 0.000 1.041 491 R CB 0.829 31.116 30.300 -0.022 0.000 1.188 491 R HN 0.579 nan 8.270 nan 0.000 0.598 492 E N 0.746 120.643 120.200 -0.505 0.000 2.340 492 E HA 0.276 4.626 4.350 -0.000 0.000 0.273 492 E C -1.273 175.128 176.600 -0.333 0.000 0.891 492 E CA -0.728 55.491 56.400 -0.302 0.000 0.757 492 E CB 2.423 32.046 29.700 -0.128 0.000 1.231 492 E HN -0.094 nan 8.360 nan 0.000 0.439 493 K N 0.517 120.887 120.400 -0.049 0.000 2.379 493 K HA 0.265 4.585 4.320 -0.000 0.000 0.284 493 K C 0.642 177.298 176.600 0.093 0.000 1.044 493 K CA 0.560 56.923 56.287 0.127 0.000 0.974 493 K CB 0.618 33.214 32.500 0.160 0.000 0.962 493 K HN 0.847 nan 8.250 nan 0.000 0.474 494 G N 2.163 111.053 108.800 0.149 0.000 2.137 494 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.237 494 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.237 494 G C 0.057 175.003 174.900 0.077 0.000 1.002 494 G CA 0.530 45.692 45.100 0.104 0.000 0.702 494 G HN 0.738 nan 8.290 nan 0.000 0.515 495 Q N -0.182 119.665 119.800 0.078 0.000 2.368 495 Q HA 0.733 5.073 4.340 -0.000 0.000 0.237 495 Q C 0.512 176.558 176.000 0.077 0.000 0.987 495 Q CA -0.197 55.632 55.803 0.045 0.000 0.896 495 Q CB 1.165 29.894 28.738 -0.014 0.000 1.241 495 Q HN 1.238 nan 8.270 nan 0.000 0.485 496 A N 2.986 125.831 122.820 0.040 0.000 2.492 496 A HA 0.271 4.591 4.320 -0.000 0.000 0.254 496 A C -0.157 177.452 177.584 0.042 0.000 1.091 496 A CA -0.504 51.550 52.037 0.029 0.000 0.768 496 A CB -0.069 18.928 19.000 -0.005 0.000 1.028 496 A HN 0.646 nan 8.150 nan 0.000 0.498 497 I N 3.644 124.247 120.570 0.055 0.000 2.269 497 I HA 0.067 4.237 4.170 -0.000 0.000 0.293 497 I C 1.431 177.525 176.117 -0.038 0.000 1.106 497 I CA 0.271 61.614 61.300 0.071 0.000 1.248 497 I CB -0.179 37.893 38.000 0.120 0.000 1.444 497 I HN 1.049 nan 8.210 nan 0.000 0.497 498 E N 5.530 125.607 120.200 -0.206 0.000 2.147 498 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 498 E C -0.274 176.087 176.600 -0.397 0.000 1.005 498 E CA 1.473 57.631 56.400 -0.403 0.000 0.810 498 E CB 0.117 29.398 29.700 -0.698 0.000 0.736 498 E HN 0.504 nan 8.360 nan 0.000 0.460 499 Y N 0.958 121.256 120.300 -0.003 0.000 2.404 499 Y HA 0.181 4.731 4.550 -0.000 0.000 0.344 499 Y C 0.523 176.420 175.900 -0.005 0.000 0.995 499 Y CA -0.535 57.560 58.100 -0.009 0.000 1.201 499 Y CB 1.178 39.629 38.460 -0.014 0.000 1.151 499 Y HN -0.171 nan 8.280 nan 0.000 0.517 500 S N 2.543 118.304 115.700 0.101 0.000 2.572 500 S HA 0.374 4.844 4.470 -0.000 0.000 0.279 500 S C 1.078 175.714 174.600 0.061 0.000 1.341 500 S CA 0.316 58.551 58.200 0.058 0.000 1.043 500 S CB -0.033 63.188 63.200 0.034 0.000 0.887 500 S HN 1.314 nan 8.310 nan 0.000 0.516 501 G N 2.185 111.010 108.800 0.042 0.000 2.246 501 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.273 501 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.273 501 G C -0.585 174.333 174.900 0.030 0.000 1.055 501 G CA 0.419 45.537 45.100 0.031 0.000 0.851 501 G HN 0.853 nan 8.290 nan 0.000 0.500 502 L N 0.595 121.841 121.223 0.039 0.000 2.464 502 L HA 0.721 5.061 4.340 -0.000 0.000 0.266 502 L C 0.756 177.640 176.870 0.023 0.000 0.965 502 L CA 0.185 55.042 54.840 0.029 0.000 0.833 502 L CB 2.041 44.134 42.059 0.056 0.000 1.296 502 L HN 0.478 nan 8.230 nan 0.000 0.405 503 T N -0.961 113.588 114.554 -0.008 0.000 2.788 503 T HA 0.310 4.660 4.350 -0.000 0.000 0.280 503 T C 0.907 175.573 174.700 -0.056 0.000 0.984 503 T CA -0.309 61.782 62.100 -0.015 0.000 0.972 503 T CB 0.803 69.659 68.868 -0.020 0.000 1.039 503 T HN 0.677 nan 8.240 nan 0.000 0.530 504 E N 0.257 120.418 120.200 -0.064 0.000 2.085 504 E HA -0.117 4.232 4.350 -0.000 0.000 0.194 504 E C 2.181 178.485 176.600 -0.494 0.000 0.994 504 E CA 1.668 57.934 56.400 -0.223 0.000 0.801 504 E CB -0.407 29.252 29.700 -0.068 0.000 0.743 504 E HN 0.736 nan 8.360 nan 0.000 0.453 505 T N 0.880 115.276 114.554 -0.262 0.000 2.962 505 T HA -0.110 4.239 4.350 -0.000 0.000 0.270 505 T C 1.674 176.128 174.700 -0.410 0.000 1.088 505 T CA 0.836 62.781 62.100 -0.259 0.000 1.127 505 T CB -0.022 68.856 68.868 0.016 0.000 0.883 505 T HN 0.170 nan 8.240 nan 0.000 0.493 506 Q N -0.076 119.555 119.800 -0.282 0.000 2.163 506 Q HA 0.139 4.479 4.340 -0.000 0.000 0.198 506 Q C 2.188 178.053 176.000 -0.225 0.000 0.954 506 Q CA 0.568 56.220 55.803 -0.251 0.000 0.851 506 Q CB -0.171 28.484 28.738 -0.139 0.000 0.928 506 Q HN 0.305 nan 8.270 nan 0.000 0.459 507 L N 1.040 122.154 121.223 -0.181 0.000 2.093 507 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 507 L C 2.343 179.150 176.870 -0.105 0.000 1.085 507 L CA 1.673 56.453 54.840 -0.100 0.000 0.755 507 L CB -0.335 41.758 42.059 0.056 0.000 0.904 507 L HN 0.036 nan 8.230 nan 0.000 0.435 508 R N -0.581 119.765 120.500 -0.256 0.000 2.083 508 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 508 R C 2.158 178.410 176.300 -0.079 0.000 1.137 508 R CA 1.618 57.658 56.100 -0.099 0.000 0.951 508 R CB -0.415 29.678 30.300 -0.344 0.000 0.851 508 R HN 0.498 nan 8.270 nan 0.000 0.434 509 A N 0.461 123.025 122.820 -0.428 0.000 1.898 509 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 509 A C 2.349 179.934 177.584 0.001 0.000 1.181 509 A CA 1.564 53.374 52.037 -0.379 0.000 0.620 509 A CB -0.775 17.808 19.000 -0.695 0.000 0.819 509 A HN 0.546 nan 8.150 nan 0.000 0.442 510 A N -0.857 121.906 122.820 -0.095 0.000 1.933 510 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 510 A C 2.294 179.793 177.584 -0.141 0.000 1.175 510 A CA 2.292 54.264 52.037 -0.109 0.000 0.628 510 A CB -1.250 17.653 19.000 -0.162 0.000 0.814 510 A HN 0.437 nan 8.150 nan 0.000 0.444 511 T N -0.456 114.011 114.554 -0.145 0.000 2.708 511 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 511 T C 2.101 176.547 174.700 -0.423 0.000 1.037 511 T CA 1.764 63.699 62.100 -0.276 0.000 1.146 511 T CB -0.280 68.394 68.868 -0.322 0.000 0.865 511 T HN 0.574 nan 8.240 nan 0.000 0.435 512 Q N 0.864 120.481 119.800 -0.305 0.000 2.061 512 Q HA -0.084 4.256 4.340 -0.000 0.000 0.204 512 Q C 2.128 177.903 176.000 -0.375 0.000 0.984 512 Q CA 1.410 57.078 55.803 -0.225 0.000 0.846 512 Q CB -0.825 28.056 28.738 0.239 0.000 0.902 512 Q HN 0.427 nan 8.270 nan 0.000 0.421 513 L N 0.041 121.104 121.223 -0.267 0.000 2.131 513 L HA -0.008 4.332 4.340 -0.000 0.000 0.210 513 L C 2.044 178.812 176.870 -0.170 0.000 1.092 513 L CA 2.066 56.699 54.840 -0.346 0.000 0.759 513 L CB -0.925 40.839 42.059 -0.491 0.000 0.903 513 L HN 0.294 nan 8.230 nan 0.000 0.435 514 A N -0.735 121.986 122.820 -0.165 0.000 2.015 514 A HA -0.111 4.208 4.320 -0.000 0.000 0.219 514 A C 2.092 179.720 177.584 0.073 0.000 1.163 514 A CA 1.482 53.464 52.037 -0.092 0.000 0.646 514 A CB -0.614 18.332 19.000 -0.090 0.000 0.806 514 A HN 0.409 nan 8.150 nan 0.000 0.448 515 I N -1.335 119.230 120.570 -0.009 0.000 2.233 515 I HA -0.157 4.012 4.170 -0.000 0.000 0.243 515 I C 2.259 178.480 176.117 0.173 0.000 1.093 515 I CA 1.188 62.543 61.300 0.091 0.000 1.380 515 I CB -1.653 36.329 38.000 -0.030 0.000 1.067 515 I HN 0.356 nan 8.210 nan 0.000 0.413 516 Y N 0.264 120.606 120.300 0.070 0.000 2.256 516 Y HA -0.286 4.263 4.550 -0.000 0.000 0.288 516 Y C 2.693 178.599 175.900 0.011 0.000 1.155 516 Y CA 0.759 58.889 58.100 0.049 0.000 1.203 516 Y CB -1.670 36.831 38.460 0.067 0.000 0.980 516 Y HN 0.189 nan 8.280 nan 0.000 0.530 517 Y N -0.592 119.686 120.300 -0.037 0.000 2.114 517 Y HA -0.327 4.223 4.550 0.000 0.000 0.282 517 Y C 1.848 177.574 175.900 -0.290 0.000 1.165 517 Y CA 1.982 59.912 58.100 -0.283 0.000 1.148 517 Y CB -0.626 37.499 38.460 -0.557 0.000 0.972 517 Y HN 0.011 nan 8.280 nan 0.000 0.504 518 F N -1.252 118.830 119.950 0.219 0.000 2.317 518 F HA -0.033 4.494 4.527 -0.000 0.000 0.293 518 F C 2.657 178.647 175.800 0.316 0.000 1.085 518 F CA 1.321 59.481 58.000 0.266 0.000 1.390 518 F CB -1.044 38.133 39.000 0.295 0.000 1.077 518 F HN 0.075 nan 8.300 nan 0.000 0.517 519 T N -3.604 111.164 114.554 0.358 0.000 2.937 519 T HA -0.034 4.316 4.350 -0.000 0.000 0.260 519 T C 1.134 175.867 174.700 0.054 0.000 1.051 519 T CA 1.291 63.472 62.100 0.136 0.000 1.141 519 T CB -0.151 68.634 68.868 -0.138 0.000 0.879 519 T HN 0.119 nan 8.240 nan 0.000 0.459 520 D N 0.511 120.957 120.400 0.075 0.000 2.563 520 D HA 0.270 4.910 4.640 -0.000 0.000 0.237 520 D C -0.253 176.033 176.300 -0.023 0.000 1.282 520 D CA -0.080 53.932 54.000 0.020 0.000 0.816 520 D CB 0.639 41.443 40.800 0.006 0.000 1.066 520 D HN 0.248 nan 8.370 nan 0.000 0.501 521 S N 0.752 116.402 115.700 -0.084 0.000 3.559 521 S HA -0.205 4.265 4.470 -0.000 0.000 0.369 521 S C 0.488 174.944 174.600 -0.240 0.000 0.987 521 S CA 0.443 58.513 58.200 -0.218 0.000 1.187 521 S CB -1.253 61.853 63.200 -0.156 0.000 0.914 521 S HN 0.547 nan 8.310 nan 0.000 0.480 522 A N 0.957 123.651 122.820 -0.209 0.000 2.425 522 A HA 0.511 4.831 4.320 -0.000 0.000 0.249 522 A C 0.559 177.983 177.584 -0.267 0.000 1.084 522 A CA -0.153 51.716 52.037 -0.281 0.000 0.781 522 A CB 0.378 19.286 19.000 -0.152 0.000 1.019 522 A HN 0.375 nan 8.150 nan 0.000 0.490 523 E N 1.221 121.248 120.200 -0.288 0.000 2.242 523 E HA 0.350 4.699 4.350 -0.000 0.000 0.275 523 E C -0.689 175.847 176.600 -0.108 0.000 1.002 523 E CA -0.409 55.901 56.400 -0.151 0.000 0.841 523 E CB 1.464 31.072 29.700 -0.154 0.000 1.109 523 E HN 0.562 nan 8.360 nan 0.000 0.394 524 L N 2.315 123.523 121.223 -0.026 0.000 2.783 524 L HA 0.262 4.602 4.340 -0.000 0.000 0.235 524 L C 0.245 177.081 176.870 -0.058 0.000 1.260 524 L CA -0.102 54.700 54.840 -0.062 0.000 1.184 524 L CB 0.042 42.047 42.059 -0.090 0.000 1.472 524 L HN 0.192 nan 8.230 nan 0.000 0.426 525 D N 0.887 121.251 120.400 -0.060 0.000 2.787 525 D HA 0.074 4.714 4.640 -0.000 0.000 0.246 525 D C 0.526 176.810 176.300 -0.026 0.000 1.150 525 D CA -0.409 53.566 54.000 -0.042 0.000 0.864 525 D CB 2.403 43.176 40.800 -0.044 0.000 1.481 525 D HN 0.126 nan 8.370 nan 0.000 0.509 526 K N 2.694 123.087 120.400 -0.011 0.000 2.044 526 K HA -0.204 4.115 4.320 -0.000 0.000 0.210 526 K C 0.632 177.241 176.600 0.014 0.000 1.049 526 K CA 1.895 58.187 56.287 0.009 0.000 0.927 526 K CB 0.200 32.705 32.500 0.007 0.000 0.713 526 K HN 0.373 nan 8.250 nan 0.000 0.443 527 D N 0.122 120.524 120.400 0.002 0.000 2.144 527 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 527 D C 1.403 177.706 176.300 0.005 0.000 0.978 527 D CA 1.292 55.295 54.000 0.005 0.000 0.833 527 D CB 0.076 40.875 40.800 -0.003 0.000 0.961 527 D HN 0.170 nan 8.370 nan 0.000 0.470 528 K N -0.357 120.036 120.400 -0.012 0.000 2.444 528 K HA 0.215 4.534 4.320 -0.000 0.000 0.193 528 K C 1.203 177.795 176.600 -0.015 0.000 1.024 528 K CA 0.096 56.367 56.287 -0.026 0.000 1.077 528 K CB 0.364 32.825 32.500 -0.066 0.000 0.833 528 K HN 0.133 nan 8.250 nan 0.000 0.517 529 L N 0.615 121.854 121.223 0.026 0.000 2.640 529 L HA 0.054 4.394 4.340 -0.000 0.000 0.230 529 L C 1.734 178.718 176.870 0.190 0.000 1.123 529 L CA 0.139 55.052 54.840 0.121 0.000 0.900 529 L CB 0.089 42.223 42.059 0.125 0.000 1.146 529 L HN 0.119 nan 8.230 nan 0.000 0.484 530 K N -1.034 119.436 120.400 0.115 0.000 2.362 530 K HA -0.111 4.209 4.320 -0.000 0.000 0.200 530 K C 0.192 176.849 176.600 0.096 0.000 1.046 530 K CA 1.223 57.569 56.287 0.098 0.000 0.952 530 K CB 0.084 32.619 32.500 0.058 0.000 0.753 530 K HN 0.152 nan 8.250 nan 0.000 0.466 531 D N -0.206 120.258 120.400 0.108 0.000 2.599 531 D HA 0.017 4.656 4.640 -0.000 0.000 0.249 531 D C -1.239 175.109 176.300 0.079 0.000 1.313 531 D CA -0.315 53.726 54.000 0.068 0.000 0.815 531 D CB 0.225 41.042 40.800 0.029 0.000 1.077 531 D HN 0.179 nan 8.370 nan 0.000 0.492 532 Y N 2.501 122.830 120.300 0.048 0.000 2.751 532 Y HA 0.107 4.656 4.550 -0.000 0.000 0.333 532 Y C 0.437 176.494 175.900 0.262 0.000 1.122 532 Y CA -0.270 57.882 58.100 0.087 0.000 1.367 532 Y CB -0.830 37.726 38.460 0.159 0.000 1.242 532 Y HN 0.129 nan 8.280 nan 0.000 0.505 533 H N 2.954 121.953 119.070 -0.118 0.000 2.820 533 H HA -0.207 4.349 4.556 -0.000 0.000 0.295 533 H C 1.426 176.721 175.328 -0.054 0.000 1.187 533 H CA 0.998 56.983 56.048 -0.104 0.000 1.144 533 H CB -1.423 28.238 29.762 -0.169 0.000 1.354 533 H HN 1.044 nan 8.280 nan 0.000 0.395 534 G N -0.695 108.130 108.800 0.041 0.000 2.153 534 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.252 534 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.252 534 G C 0.637 175.505 174.900 -0.053 0.000 0.994 534 G CA 0.494 45.573 45.100 -0.034 0.000 0.698 534 G HN 0.451 nan 8.290 nan 0.000 0.521 535 F N 1.059 121.110 119.950 0.167 0.000 2.811 535 F HA 0.276 4.803 4.527 -0.000 0.000 0.301 535 F C 2.473 178.346 175.800 0.121 0.000 1.151 535 F CA 0.932 59.041 58.000 0.181 0.000 1.412 535 F CB 0.165 39.337 39.000 0.286 0.000 1.113 535 F HN 0.219 nan 8.300 nan 0.000 0.579 536 G N -0.888 108.049 108.800 0.229 0.000 2.625 536 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.214 536 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.214 536 G C 0.327 175.279 174.900 0.087 0.000 1.132 536 G CA 0.300 45.483 45.100 0.139 0.000 0.782 536 G HN 0.234 nan 8.290 nan 0.000 0.538 540 D N -0.081 120.318 120.400 -0.001 0.000 2.219 540 D HA -0.042 4.598 4.640 -0.000 0.000 0.205 540 D C 0.949 177.236 176.300 -0.021 0.000 0.970 540 D CA 1.319 55.314 54.000 -0.009 0.000 0.851 540 D CB -0.083 40.714 40.800 -0.006 0.000 0.943 540 D HN 0.541 nan 8.370 nan 0.000 0.488 541 S N -0.027 115.662 115.700 -0.019 0.000 2.368 541 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 541 S C 2.109 176.678 174.600 -0.050 0.000 1.029 541 S CA 1.120 59.304 58.200 -0.027 0.000 0.988 541 S CB -0.225 62.966 63.200 -0.015 0.000 0.838 541 S HN 0.287 nan 8.310 nan 0.000 0.462 542 T N 2.630 117.154 114.554 -0.050 0.000 2.812 542 T HA 0.043 4.393 4.350 -0.000 0.000 0.264 542 T C 1.807 176.454 174.700 -0.087 0.000 1.042 542 T CA 0.855 62.910 62.100 -0.076 0.000 1.140 542 T CB -0.435 68.396 68.868 -0.061 0.000 0.870 542 T HN 0.177 nan 8.240 nan 0.000 0.445 543 L N 1.417 122.607 121.223 -0.055 0.000 2.042 543 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 543 L C 2.604 179.415 176.870 -0.098 0.000 1.076 543 L CA 1.875 56.677 54.840 -0.065 0.000 0.749 543 L CB -0.752 41.286 42.059 -0.036 0.000 0.893 543 L HN 0.239 nan 8.230 nan 0.000 0.432 544 A N -1.263 121.504 122.820 -0.089 0.000 1.908 544 A HA -0.165 4.154 4.320 -0.000 0.000 0.218 544 A C 2.229 179.724 177.584 -0.148 0.000 1.181 544 A CA 2.034 54.013 52.037 -0.097 0.000 0.627 544 A CB -1.079 17.881 19.000 -0.067 0.000 0.818 544 A HN 0.312 nan 8.150 nan 0.000 0.445 545 V N -0.245 119.550 119.914 -0.199 0.000 2.515 545 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 545 V C 2.992 178.899 176.094 -0.311 0.000 1.058 545 V CA 1.666 63.754 62.300 -0.352 0.000 1.064 545 V CB -1.160 30.371 31.823 -0.487 0.000 0.675 545 V HN 0.615 nan 8.190 nan 0.000 0.461 546 A N -0.232 122.452 122.820 -0.226 0.000 1.933 546 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 546 A C 2.326 179.774 177.584 -0.226 0.000 1.175 546 A CA 1.912 53.824 52.037 -0.208 0.000 0.628 546 A CB -0.394 18.500 19.000 -0.177 0.000 0.814 546 A HN 0.519 nan 8.150 nan 0.000 0.444 547 K N -0.515 119.761 120.400 -0.205 0.000 2.026 547 K HA -0.039 4.280 4.320 -0.000 0.000 0.208 547 K C 1.831 178.324 176.600 -0.177 0.000 1.048 547 K CA 1.484 57.644 56.287 -0.211 0.000 0.929 547 K CB -0.357 32.052 32.500 -0.153 0.000 0.713 547 K HN 0.525 nan 8.250 nan 0.000 0.439 548 I N 1.327 121.811 120.570 -0.143 0.000 2.208 548 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 548 I C 2.212 178.307 176.117 -0.036 0.000 1.097 548 I CA 1.253 62.505 61.300 -0.081 0.000 1.363 548 I CB -0.271 37.676 38.000 -0.087 0.000 1.051 548 I HN 0.168 nan 8.210 nan 0.000 0.413 549 L N -0.181 120.989 121.223 -0.088 0.000 2.046 549 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 549 L C 2.557 179.450 176.870 0.038 0.000 1.077 549 L CA 1.120 55.959 54.840 -0.002 0.000 0.747 549 L CB -0.561 41.460 42.059 -0.062 0.000 0.896 549 L HN 0.089 nan 8.230 nan 0.000 0.432 550 V N -0.310 119.532 119.914 -0.120 0.000 2.427 550 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 550 V C 2.256 178.281 176.094 -0.115 0.000 1.051 550 V CA 1.684 63.854 62.300 -0.217 0.000 1.048 550 V CB -0.459 30.893 31.823 -0.784 0.000 0.666 550 V HN 0.454 nan 8.190 nan 0.000 0.456 551 E N -0.999 119.141 120.200 -0.099 0.000 2.204 551 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 551 E C 2.028 178.656 176.600 0.046 0.000 0.989 551 E CA 1.257 57.634 56.400 -0.037 0.000 0.824 551 E CB -0.168 29.513 29.700 -0.033 0.000 0.756 551 E HN 0.768 nan 8.360 nan 0.000 0.477 552 Y N 1.191 121.479 120.300 -0.019 0.000 2.220 552 Y HA -0.080 4.469 4.550 -0.000 0.000 0.291 552 Y C 2.192 178.106 175.900 0.024 0.000 1.129 552 Y CA 1.139 59.245 58.100 0.009 0.000 1.161 552 Y CB -0.448 38.025 38.460 0.020 0.000 0.997 552 Y HN -0.028 nan 8.280 nan 0.000 0.522 553 A N 0.394 123.162 122.820 -0.087 0.000 1.883 553 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 553 A C 2.091 179.614 177.584 -0.102 0.000 1.186 553 A CA 2.174 54.124 52.037 -0.145 0.000 0.624 553 A CB -0.757 18.255 19.000 0.020 0.000 0.822 553 A HN 0.680 nan 8.150 nan 0.000 0.444 554 Q N -0.108 119.649 119.800 -0.072 0.000 2.378 554 Q HA -0.026 4.313 4.340 -0.000 0.000 0.205 554 Q C 0.088 176.091 176.000 0.004 0.000 0.954 554 Q CA 0.405 56.189 55.803 -0.032 0.000 0.901 554 Q CB -0.135 28.586 28.738 -0.028 0.000 0.981 554 Q HN 0.904 nan 8.270 nan 0.000 0.483 555 D N -1.102 119.261 120.400 -0.061 0.000 2.363 555 D HA -0.010 4.630 4.640 -0.000 0.000 0.240 555 D C 0.420 176.680 176.300 -0.066 0.000 1.236 555 D CA -0.043 53.927 54.000 -0.049 0.000 0.927 555 D CB 0.763 41.540 40.800 -0.038 0.000 1.150 555 D HN -0.263 nan 8.370 nan 0.000 0.458 556 S N -0.547 115.130 115.700 -0.038 0.000 2.489 556 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 556 S C 0.437 175.004 174.600 -0.055 0.000 0.995 556 S CA -0.213 57.966 58.200 -0.035 0.000 0.934 556 S CB -0.594 62.597 63.200 -0.015 0.000 0.771 556 S HN 0.447 nan 8.310 nan 0.000 0.522 557 N N 3.317 121.977 118.700 -0.067 0.000 2.412 557 N HA 0.092 4.832 4.740 -0.000 0.000 0.254 557 N C -2.509 172.946 175.510 -0.092 0.000 1.232 557 N CA -0.685 52.332 53.050 -0.055 0.000 0.880 557 N CB 0.141 38.622 38.487 -0.010 0.000 1.076 557 N HN 0.214 nan 8.380 nan 0.000 0.458 558 P HA 0.207 nan 4.420 nan 0.000 0.274 558 P C -2.592 174.674 177.300 -0.057 0.000 1.237 558 P CA -1.143 61.917 63.100 -0.066 0.000 0.793 558 P CB -0.119 31.555 31.700 -0.043 0.000 0.977 559 P HA 0.125 nan 4.420 nan 0.000 0.271 559 P C 0.603 177.897 177.300 -0.011 0.000 1.216 559 P CA 0.075 63.149 63.100 -0.044 0.000 0.771 559 P CB 0.842 32.493 31.700 -0.082 0.000 0.864 560 Q N 1.364 121.186 119.800 0.035 0.000 2.163 560 Q HA 0.111 4.451 4.340 -0.000 0.000 0.198 560 Q C 0.788 176.784 176.000 -0.007 0.000 0.954 560 Q CA 0.709 56.528 55.803 0.025 0.000 0.851 560 Q CB -0.017 28.753 28.738 0.055 0.000 0.928 560 Q HN 0.530 nan 8.270 nan 0.000 0.459 561 L N 2.175 123.390 121.223 -0.013 0.000 2.410 561 L HA 0.028 4.368 4.340 -0.000 0.000 0.273 561 L C 1.790 178.588 176.870 -0.120 0.000 1.144 561 L CA 0.026 54.835 54.840 -0.053 0.000 0.863 561 L CB 0.830 42.867 42.059 -0.036 0.000 1.140 561 L HN 0.225 nan 8.230 nan 0.000 0.463 562 T N -1.454 112.996 114.554 -0.173 0.000 2.894 562 T HA 0.045 4.395 4.350 -0.000 0.000 0.258 562 T C 0.489 174.942 174.700 -0.412 0.000 1.043 562 T CA 0.416 62.374 62.100 -0.236 0.000 1.141 562 T CB 0.302 69.051 68.868 -0.198 0.000 0.873 562 T HN 0.531 nan 8.240 nan 0.000 0.449 563 D N -0.282 119.722 120.400 -0.660 0.000 2.602 563 D HA 0.630 5.270 4.640 -0.000 0.000 0.236 563 D C -1.269 174.620 176.300 -0.686 0.000 1.209 563 D CA -0.555 52.850 54.000 -0.992 0.000 0.831 563 D CB 2.534 42.027 40.800 -2.178 0.000 1.478 563 D HN 0.212 nan 8.370 nan 0.000 0.438 564 L N 0.741 121.750 121.223 -0.357 0.000 2.393 564 L HA 0.346 4.686 4.340 -0.000 0.000 0.260 564 L C -0.532 176.532 176.870 0.323 0.000 1.002 564 L CA -1.020 53.876 54.840 0.094 0.000 0.818 564 L CB 2.335 44.446 42.059 0.087 0.000 1.369 564 L HN 0.161 nan 8.230 nan 0.000 0.412 565 D N 1.101 121.771 120.400 0.451 0.000 2.399 565 D HA 0.328 4.968 4.640 -0.000 0.000 0.241 565 D C -1.027 175.327 176.300 0.091 0.000 1.133 565 D CA 0.657 54.839 54.000 0.304 0.000 0.890 565 D CB 1.429 42.369 40.800 0.233 0.000 1.201 565 D HN 0.161 nan 8.370 nan 0.000 0.432 566 F N 1.137 120.845 119.950 -0.404 0.000 2.601 566 F HA 0.506 5.033 4.527 -0.000 0.000 0.309 566 F C -1.570 173.806 175.800 -0.705 0.000 1.089 566 F CA -0.862 56.878 58.000 -0.432 0.000 0.940 566 F CB 1.357 40.138 39.000 -0.366 0.000 1.273 566 F HN 0.115 nan 8.300 nan 0.000 0.450 567 F N 5.571 125.175 119.950 -0.577 0.000 2.561 567 F HA 0.625 5.152 4.527 -0.000 0.000 0.313 567 F C -0.853 174.860 175.800 -0.145 0.000 1.126 567 F CA -0.810 57.064 58.000 -0.211 0.000 0.918 567 F CB 1.867 40.727 39.000 -0.235 0.000 1.199 567 F HN 0.130 nan 8.300 nan 0.000 0.444 568 I N 4.909 125.669 120.570 0.317 0.000 2.418 568 I HA 0.413 4.583 4.170 -0.000 0.000 0.287 568 I C -2.463 173.837 176.117 0.306 0.000 1.008 568 I CA -2.214 59.282 61.300 0.325 0.000 1.104 568 I CB 2.030 40.236 38.000 0.342 0.000 1.264 568 I HN 0.255 nan 8.210 nan 0.000 0.438 569 P HA 0.127 nan 4.420 nan 0.000 0.276 569 P C -0.578 176.652 177.300 -0.115 0.000 1.252 569 P CA -0.416 62.373 63.100 -0.519 0.000 0.802 569 P CB 0.612 32.003 31.700 -0.515 0.000 1.035 570 N N -0.181 118.352 118.700 -0.278 0.000 2.389 570 N HA 0.041 4.781 4.740 -0.000 0.000 0.237 570 N C -0.420 174.929 175.510 -0.267 0.000 1.148 570 N CA -0.225 52.581 53.050 -0.407 0.000 0.854 570 N CB -0.740 37.435 38.487 -0.519 0.000 1.115 570 N HN 0.234 nan 8.380 nan 0.000 0.492 571 N N 0.853 119.467 118.700 -0.144 0.000 2.572 571 N HA 0.034 4.774 4.740 -0.000 0.000 0.287 571 N C -0.584 175.008 175.510 0.137 0.000 1.136 571 N CA -0.354 52.695 53.050 -0.001 0.000 0.900 571 N CB 0.867 39.361 38.487 0.012 0.000 1.484 571 N HN 0.178 nan 8.380 nan 0.000 0.526 572 N N 2.798 121.565 118.700 0.112 0.000 2.575 572 N HA -0.042 4.698 4.740 -0.000 0.000 0.192 572 N C 0.436 176.026 175.510 0.132 0.000 1.200 572 N CA 0.641 53.771 53.050 0.133 0.000 0.897 572 N CB 0.087 38.629 38.487 0.091 0.000 0.990 572 N HN 0.534 nan 8.380 nan 0.000 0.449 573 K N -0.959 119.532 120.400 0.152 0.000 2.400 573 K HA 0.051 4.371 4.320 -0.000 0.000 0.194 573 K C -0.423 176.172 176.600 -0.009 0.000 1.033 573 K CA 0.225 56.549 56.287 0.061 0.000 1.021 573 K CB 0.085 32.593 32.500 0.013 0.000 0.808 573 K HN 0.188 nan 8.250 nan 0.000 0.505 574 Y N 2.201 122.529 120.300 0.048 0.000 2.352 574 Y HA 0.079 4.629 4.550 -0.001 0.000 0.326 574 Y C 0.536 176.497 175.900 0.101 0.000 1.166 574 Y CA -1.128 57.007 58.100 0.059 0.000 1.182 574 Y CB 0.948 39.425 38.460 0.027 0.000 1.216 574 Y HN 0.020 nan 8.280 nan 0.000 0.474 575 Q N 0.808 120.752 119.800 0.240 0.000 2.299 575 Q HA 0.448 4.788 4.340 -0.000 0.000 0.246 575 Q C -0.553 175.613 176.000 0.276 0.000 0.935 575 Q CA -0.666 55.275 55.803 0.229 0.000 0.887 575 Q CB 1.063 29.898 28.738 0.160 0.000 1.223 575 Q HN 0.563 nan 8.270 nan 0.000 0.439 576 S N 1.635 117.505 115.700 0.284 0.000 2.614 576 S HA 0.446 4.916 4.470 -0.000 0.000 0.265 576 S C -0.212 174.366 174.600 -0.036 0.000 1.303 576 S CA -0.623 57.651 58.200 0.124 0.000 1.000 576 S CB 0.340 63.609 63.200 0.116 0.000 0.935 576 S HN 0.490 nan 8.310 nan 0.000 0.551 577 L N 2.201 123.177 121.223 -0.410 0.000 2.406 577 L HA 0.538 4.878 4.340 -0.000 0.000 0.272 577 L C -0.845 175.767 176.870 -0.431 0.000 0.980 577 L CA -0.760 53.928 54.840 -0.255 0.000 0.831 577 L CB 1.432 43.374 42.059 -0.194 0.000 1.253 577 L HN 0.463 nan 8.230 nan 0.000 0.406 578 I N 2.438 122.996 120.570 -0.021 0.000 2.352 578 I HA 0.505 4.675 4.170 -0.000 0.000 0.290 578 I C 0.785 177.077 176.117 0.291 0.000 1.036 578 I CA 0.287 61.708 61.300 0.202 0.000 1.336 578 I CB 1.120 39.402 38.000 0.469 0.000 1.407 578 I HN 0.588 nan 8.210 nan 0.000 0.497 579 G N 3.951 112.939 108.800 0.313 0.000 2.599 579 G HA2 0.367 4.327 3.960 -0.000 0.000 0.264 579 G HA3 0.367 4.327 3.960 -0.000 0.000 0.264 579 G C 0.615 175.691 174.900 0.293 0.000 1.200 579 G CA 0.240 45.542 45.100 0.336 0.000 0.896 579 G HN 0.738 nan 8.290 nan 0.000 0.536 580 T N -2.648 112.053 114.554 0.244 0.000 3.022 580 T HA 0.253 4.603 4.350 -0.000 0.000 0.250 580 T C 0.709 175.531 174.700 0.204 0.000 1.060 580 T CA 0.209 62.440 62.100 0.217 0.000 1.013 580 T CB 0.297 69.264 68.868 0.165 0.000 0.982 580 T HN 0.358 nan 8.240 nan 0.000 0.508 581 Q N -0.224 119.734 119.800 0.263 0.000 2.814 581 Q HA 0.458 4.798 4.340 -0.000 0.000 0.283 581 Q C -1.553 174.717 176.000 0.449 0.000 1.071 581 Q CA -0.923 55.058 55.803 0.298 0.000 0.849 581 Q CB 1.833 30.763 28.738 0.320 0.000 1.437 581 Q HN 0.567 nan 8.270 nan 0.000 0.492 582 W N 1.064 122.440 121.300 0.127 0.000 2.934 582 W HA 0.336 4.995 4.660 -0.001 0.000 0.333 582 W C -1.641 174.872 176.519 -0.010 0.000 1.035 582 W CA -0.281 57.135 57.345 0.118 0.000 1.256 582 W CB 0.908 30.391 29.460 0.038 0.000 1.306 582 W HN 0.695 nan 8.180 nan 0.000 0.430 583 H N 6.265 125.052 119.070 -0.472 0.000 2.418 583 H HA 0.236 4.792 4.556 -0.000 0.000 0.238 583 H C -1.688 173.225 175.328 -0.691 0.000 1.403 583 H CA -1.707 54.068 56.048 -0.455 0.000 1.419 583 H CB 0.952 30.635 29.762 -0.132 0.000 1.463 583 H HN 0.155 nan 8.280 nan 0.000 0.515 584 P HA -0.074 nan 4.420 nan 0.000 0.237 584 P C 0.522 177.632 177.300 -0.316 0.000 1.178 584 P CA 0.609 63.259 63.100 -0.750 0.000 0.766 584 P CB 0.677 32.016 31.700 -0.601 0.000 0.876 585 E N 0.607 120.678 120.200 -0.216 0.000 2.072 585 E HA -0.141 4.208 4.350 -0.000 0.000 0.191 585 E C 1.428 177.983 176.600 -0.074 0.000 0.985 585 E CA 1.241 57.576 56.400 -0.107 0.000 0.801 585 E CB -0.641 29.022 29.700 -0.061 0.000 0.750 585 E HN 0.307 nan 8.360 nan 0.000 0.452 586 D N -0.007 120.365 120.400 -0.047 0.000 2.349 586 D HA 0.035 4.675 4.640 -0.000 0.000 0.215 586 D C 0.138 176.396 176.300 -0.070 0.000 1.016 586 D CA 0.284 54.276 54.000 -0.013 0.000 0.870 586 D CB 0.272 41.120 40.800 0.081 0.000 0.917 586 D HN 0.166 nan 8.370 nan 0.000 0.524 587 L N 1.412 122.548 121.223 -0.144 0.000 2.307 587 L HA 0.343 4.682 4.340 -0.000 0.000 0.282 587 L C 0.344 177.140 176.870 -0.123 0.000 1.051 587 L CA -0.843 53.888 54.840 -0.181 0.000 0.804 587 L CB 1.779 43.685 42.059 -0.255 0.000 1.197 587 L HN -0.201 nan 8.230 nan 0.000 0.431 588 V N -1.428 118.421 119.914 -0.109 0.000 3.103 588 V HA 0.495 4.614 4.120 -0.000 0.000 0.318 588 V C -0.403 175.632 176.094 -0.098 0.000 1.114 588 V CA -1.003 61.242 62.300 -0.091 0.000 1.020 588 V CB 2.140 33.916 31.823 -0.079 0.000 1.085 588 V HN 0.569 nan 8.190 nan 0.000 0.446 589 D N 2.355 122.694 120.400 -0.103 0.000 2.371 589 D HA 0.328 4.968 4.640 -0.000 0.000 0.256 589 D C -0.560 175.657 176.300 -0.138 0.000 1.193 589 D CA 0.234 54.159 54.000 -0.124 0.000 0.881 589 D CB 1.140 41.855 40.800 -0.141 0.000 1.143 589 D HN 0.370 nan 8.370 nan 0.000 0.473 590 I N 4.215 124.707 120.570 -0.130 0.000 2.354 590 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 590 I C 0.353 176.372 176.117 -0.164 0.000 0.989 590 I CA -0.781 60.450 61.300 -0.115 0.000 1.188 590 I CB 1.386 39.358 38.000 -0.046 0.000 1.342 590 I HN 0.137 nan 8.210 nan 0.000 0.457 591 I N 6.398 126.835 120.570 -0.221 0.000 2.281 591 I HA 0.301 4.471 4.170 -0.000 0.000 0.293 591 I C 0.604 176.681 176.117 -0.067 0.000 1.085 591 I CA -0.150 60.993 61.300 -0.262 0.000 1.257 591 I CB -0.023 37.667 38.000 -0.516 0.000 1.430 591 I HN 0.642 nan 8.210 nan 0.000 0.489 595 D N 1.825 122.285 120.400 0.100 0.000 2.177 595 D HA 0.269 4.909 4.640 -0.000 0.000 0.247 595 D C -0.530 175.896 176.300 0.211 0.000 1.063 595 D CA -0.236 53.828 54.000 0.106 0.000 0.867 595 D CB 1.410 42.197 40.800 -0.022 0.000 1.168 595 D HN 0.088 nan 8.370 nan 0.000 0.445 596 K N 1.447 121.958 120.400 0.186 0.000 2.123 596 K HA 0.299 4.619 4.320 -0.000 0.000 0.259 596 K C -0.329 176.346 176.600 0.126 0.000 0.960 596 K CA -0.832 55.542 56.287 0.145 0.000 0.872 596 K CB 0.831 33.365 32.500 0.056 0.000 1.079 596 K HN 0.195 nan 8.250 nan 0.000 0.440 597 K N 2.666 123.057 120.400 -0.015 0.000 2.401 597 K HA -0.051 4.269 4.320 -0.000 0.000 0.278 597 K C 0.838 177.379 176.600 -0.098 0.000 1.018 597 K CA 0.246 56.416 56.287 -0.194 0.000 0.981 597 K CB 0.812 33.164 32.500 -0.247 0.000 0.933 597 K HN 0.734 nan 8.250 nan 0.000 0.477 598 E N 2.053 122.193 120.200 -0.101 0.000 2.418 598 E HA -0.123 4.227 4.350 -0.000 0.000 0.197 598 E C 1.322 177.896 176.600 -0.044 0.000 1.026 598 E CA 0.782 57.151 56.400 -0.051 0.000 0.862 598 E CB -0.178 29.502 29.700 -0.032 0.000 0.799 598 E HN 0.455 nan 8.360 nan 0.000 0.518 599 V N 0.823 120.700 119.914 -0.061 0.000 2.626 599 V HA -0.088 4.031 4.120 -0.000 0.000 0.252 599 V C 1.714 177.795 176.094 -0.022 0.000 1.067 599 V CA 1.262 63.537 62.300 -0.041 0.000 1.081 599 V CB -1.006 30.785 31.823 -0.054 0.000 0.686 599 V HN 0.447 nan 8.190 nan 0.000 0.468 600 I N -0.989 119.565 120.570 -0.027 0.000 2.954 600 I HA 0.524 4.694 4.170 -0.000 0.000 0.312 600 I C -2.751 173.363 176.117 -0.006 0.000 1.391 600 I CA -2.074 59.222 61.300 -0.006 0.000 0.906 600 I CB 0.892 38.885 38.000 -0.012 0.000 2.079 600 I HN 0.043 nan 8.210 nan 0.000 0.618 601 P HA 0.106 nan 4.420 nan 0.000 0.279 601 P C 0.958 178.185 177.300 -0.123 0.000 1.239 601 P CA -0.161 62.897 63.100 -0.069 0.000 0.789 601 P CB 2.252 33.895 31.700 -0.096 0.000 0.933 602 V N -0.468 119.368 119.914 -0.129 0.000 3.649 602 V HA 0.149 4.269 4.120 -0.000 0.000 0.275 602 V C 0.833 176.775 176.094 -0.252 0.000 1.281 602 V CA 0.790 63.020 62.300 -0.118 0.000 1.143 602 V CB -1.154 30.654 31.823 -0.024 0.000 0.892 602 V HN 0.715 nan 8.190 nan 0.000 0.441 603 T N -1.568 112.736 114.554 -0.417 0.000 2.907 603 T HA 0.704 5.054 4.350 -0.000 0.000 0.290 603 T C -0.792 173.486 174.700 -0.703 0.000 1.066 603 T CA -0.555 61.285 62.100 -0.435 0.000 1.012 603 T CB 2.773 71.534 68.868 -0.178 0.000 1.184 603 T HN 0.419 nan 8.240 nan 0.000 0.522 604 H N 0.350 119.425 119.070 0.008 0.000 3.016 604 H HA 0.476 5.031 4.556 -0.001 0.000 0.362 604 H C -0.782 174.544 175.328 -0.003 0.000 1.233 604 H CA -0.877 55.195 56.048 0.040 0.000 1.124 604 H CB 1.878 31.726 29.762 0.144 0.000 1.850 604 H HN 0.612 nan 8.280 nan 0.000 0.549 605 N N 1.182 119.982 118.700 0.167 0.000 2.443 605 N HA 0.278 5.018 4.740 -0.000 0.000 0.295 605 N C -0.877 174.701 175.510 0.114 0.000 1.076 605 N CA -0.681 52.420 53.050 0.084 0.000 0.919 605 N CB 2.640 41.162 38.487 0.059 0.000 1.176 605 N HN 0.264 nan 8.380 nan 0.000 0.487 606 L N 1.398 122.664 121.223 0.072 0.000 2.343 606 L HA 0.420 4.760 4.340 -0.000 0.000 0.278 606 L C -0.661 176.218 176.870 0.015 0.000 0.996 606 L CA -0.183 54.708 54.840 0.083 0.000 0.831 606 L CB 1.402 43.534 42.059 0.122 0.000 1.232 606 L HN 0.415 nan 8.230 nan 0.000 0.413 607 T N 5.810 120.362 114.554 -0.003 0.000 2.824 607 T HA 0.698 5.048 4.350 -0.000 0.000 0.280 607 T C -0.688 173.969 174.700 -0.071 0.000 0.995 607 T CA -0.282 61.796 62.100 -0.035 0.000 1.009 607 T CB 1.140 69.993 68.868 -0.025 0.000 0.955 607 T HN 0.303 nan 8.240 nan 0.000 0.452 608 L N 3.675 124.829 121.223 -0.115 0.000 2.333 608 L HA 0.585 4.925 4.340 -0.000 0.000 0.280 608 L C 0.309 177.068 176.870 -0.185 0.000 1.004 608 L CA -0.466 54.268 54.840 -0.176 0.000 0.820 608 L CB 1.532 43.373 42.059 -0.362 0.000 1.247 608 L HN 0.469 nan 8.230 nan 0.000 0.416 609 R N 1.666 122.095 120.500 -0.118 0.000 2.854 609 R HA 0.801 5.141 4.340 -0.000 0.000 0.271 609 R C -1.029 175.230 176.300 -0.069 0.000 0.996 609 R CA -1.240 54.798 56.100 -0.103 0.000 0.961 609 R CB 2.251 32.510 30.300 -0.067 0.000 1.182 609 R HN 0.249 nan 8.270 nan 0.000 0.479 610 K N 0.522 120.878 120.400 -0.073 0.000 2.378 610 K HA 0.428 4.748 4.320 -0.000 0.000 0.252 610 K C -1.567 174.994 176.600 -0.065 0.000 0.931 610 K CA -0.294 55.977 56.287 -0.026 0.000 0.794 610 K CB 2.162 34.671 32.500 0.014 0.000 1.181 610 K HN 0.603 nan 8.250 nan 0.000 0.425 611 T N 2.290 116.829 114.554 -0.025 0.000 2.881 611 T HA 0.446 4.796 4.350 -0.000 0.000 0.290 611 T C -1.182 173.598 174.700 0.132 0.000 1.000 611 T CA -0.748 61.387 62.100 0.059 0.000 0.978 611 T CB 1.433 70.325 68.868 0.039 0.000 0.997 611 T HN 0.247 nan 8.240 nan 0.000 0.443 612 V N 3.768 123.903 119.914 0.369 0.000 2.398 612 V HA 0.726 4.846 4.120 -0.000 0.000 0.286 612 V C 0.604 176.777 176.094 0.132 0.000 1.026 612 V CA -0.654 61.749 62.300 0.172 0.000 0.868 612 V CB 1.379 33.305 31.823 0.172 0.000 0.982 612 V HN 1.141 nan 8.190 nan 0.000 0.443 613 T N 0.885 115.517 114.554 0.130 0.000 2.926 613 T HA 0.900 5.250 4.350 -0.000 0.000 0.289 613 T C 0.087 174.846 174.700 0.099 0.000 1.054 613 T CA -0.191 61.966 62.100 0.095 0.000 1.015 613 T CB 1.767 70.685 68.868 0.084 0.000 1.167 613 T HN 2.033 nan 8.240 nan 0.000 0.526 614 G N -0.096 108.740 108.800 0.060 0.000 2.721 614 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.686 614 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.686 614 G C 0.106 175.025 174.900 0.032 0.000 1.236 614 G CA -0.310 44.816 45.100 0.044 0.000 0.786 614 G HN 1.003 nan 8.290 nan 0.000 0.616 615 L N 0.912 122.145 121.223 0.016 0.000 2.376 615 L HA 0.234 4.574 4.340 -0.000 0.000 0.219 615 L C 2.837 179.712 176.870 0.008 0.000 1.133 615 L CA 1.933 56.778 54.840 0.008 0.000 0.816 615 L CB -0.163 41.898 42.059 0.003 0.000 0.933 615 L HN 0.940 nan 8.230 nan 0.000 0.449 616 A N -0.314 122.509 122.820 0.005 0.000 2.308 616 A HA 0.383 4.702 4.320 -0.000 0.000 0.217 616 A C 1.220 178.813 177.584 0.015 0.000 1.216 616 A CA 0.213 52.245 52.037 -0.008 0.000 0.864 616 A CB -0.468 18.506 19.000 -0.042 0.000 0.902 616 A HN 0.250 nan 8.150 nan 0.000 0.499 617 G N -0.169 108.680 108.800 0.082 0.000 2.390 617 G HA2 0.391 4.351 3.960 -0.000 0.000 0.270 617 G HA3 0.391 4.351 3.960 -0.000 0.000 0.270 617 G C -0.939 174.092 174.900 0.218 0.000 1.211 617 G CA -0.174 45.075 45.100 0.248 0.000 0.842 617 G HN 0.111 nan 8.290 nan 0.000 0.519 618 D N 1.072 121.667 120.400 0.326 0.000 2.365 618 D HA 0.154 4.794 4.640 -0.000 0.000 0.237 618 D C 1.372 177.779 176.300 0.178 0.000 1.190 618 D CA -0.379 53.736 54.000 0.191 0.000 0.867 618 D CB 0.699 41.593 40.800 0.156 0.000 1.050 618 D HN 0.365 nan 8.370 nan 0.000 0.491 619 R N 1.400 121.957 120.500 0.096 0.000 2.297 619 R HA 0.022 4.362 4.340 -0.000 0.000 0.197 619 R C 1.134 177.501 176.300 0.111 0.000 0.943 619 R CA 0.573 56.723 56.100 0.085 0.000 1.038 619 R CB 0.222 30.477 30.300 -0.075 0.000 0.957 619 R HN 0.387 nan 8.270 nan 0.000 0.484 620 T N -1.723 112.875 114.554 0.072 0.000 3.258 620 T HA 0.202 4.552 4.350 -0.000 0.000 0.263 620 T C 0.100 174.812 174.700 0.019 0.000 0.983 620 T CA -0.481 61.649 62.100 0.050 0.000 0.907 620 T CB 0.081 68.967 68.868 0.030 0.000 1.096 620 T HN -0.058 nan 8.240 nan 0.000 0.556 621 K N 1.144 121.551 120.400 0.010 0.000 2.244 621 K HA 0.294 4.614 4.320 -0.000 0.000 0.260 621 K C -1.251 175.258 176.600 -0.153 0.000 0.951 621 K CA -0.638 55.577 56.287 -0.121 0.000 0.826 621 K CB 1.051 33.392 32.500 -0.264 0.000 1.108 621 K HN 0.081 nan 8.250 nan 0.000 0.433 622 D N 4.757 125.044 120.400 -0.188 0.000 2.336 622 D HA 0.108 4.748 4.640 -0.000 0.000 0.249 622 D C -0.467 175.599 176.300 -0.391 0.000 1.213 622 D CA 0.188 54.060 54.000 -0.215 0.000 0.870 622 D CB 0.275 40.937 40.800 -0.229 0.000 1.076 622 D HN 0.290 nan 8.370 nan 0.000 0.483 623 F N 1.351 121.151 119.950 -0.250 0.000 2.375 623 F HA 0.197 4.724 4.527 -0.001 0.000 0.333 623 F C 0.986 176.437 175.800 -0.582 0.000 1.104 623 F CA -0.299 57.481 58.000 -0.365 0.000 1.149 623 F CB 0.828 39.581 39.000 -0.413 0.000 1.190 623 F HN 0.256 nan 8.300 nan 0.000 0.533 624 H N 1.860 120.701 119.070 -0.382 0.000 2.469 624 H HA 0.496 5.053 4.556 0.001 0.000 0.342 624 H C -1.252 173.735 175.328 -0.569 0.000 1.115 624 H CA -0.669 55.200 56.048 -0.298 0.000 1.204 624 H CB 1.131 30.795 29.762 -0.164 0.000 1.492 624 H HN 0.347 nan 8.280 nan 0.000 0.499 625 F N 0.654 120.590 119.950 -0.023 0.000 2.507 625 F HA 0.255 4.783 4.527 0.003 0.000 0.325 625 F C 0.251 176.032 175.800 -0.032 0.000 1.116 625 F CA -0.788 57.153 58.000 -0.098 0.000 0.930 625 F CB 1.793 40.662 39.000 -0.218 0.000 1.146 625 F HN 0.470 nan 8.300 nan 0.000 0.447 626 E N 4.624 124.908 120.200 0.140 0.000 2.073 626 E HA 0.466 4.816 4.350 -0.000 0.000 0.269 626 E C -1.050 175.643 176.600 0.155 0.000 0.917 626 E CA -0.326 56.140 56.400 0.110 0.000 0.757 626 E CB 0.744 30.489 29.700 0.075 0.000 1.111 626 E HN 0.542 nan 8.360 nan 0.000 0.410 627 I N 3.559 124.229 120.570 0.167 0.000 2.359 627 I HA 0.276 4.445 4.170 -0.000 0.000 0.294 627 I C 0.113 176.445 176.117 0.357 0.000 0.987 627 I CA -0.472 60.988 61.300 0.267 0.000 1.225 627 I CB 1.478 39.678 38.000 0.332 0.000 1.366 627 I HN 0.492 nan 8.210 nan 0.000 0.466 628 E N 7.467 127.862 120.200 0.325 0.000 2.182 628 E HA 0.478 4.827 4.350 -0.000 0.000 0.258 628 E C -1.584 175.165 176.600 0.249 0.000 0.879 628 E CA -0.559 56.016 56.400 0.291 0.000 0.754 628 E CB 1.428 31.250 29.700 0.203 0.000 1.162 628 E HN 0.551 nan 8.360 nan 0.000 0.419 629 L N 4.009 125.329 121.223 0.162 0.000 2.325 629 L HA 0.569 4.909 4.340 -0.000 0.000 0.278 629 L C -0.025 176.881 176.870 0.060 0.000 1.023 629 L CA -0.765 54.119 54.840 0.074 0.000 0.811 629 L CB 1.594 43.529 42.059 -0.207 0.000 1.249 629 L HN 0.413 nan 8.230 nan 0.000 0.431 630 K N 1.593 122.055 120.400 0.103 0.000 2.395 630 K HA 0.413 4.733 4.320 -0.000 0.000 0.247 630 K C -0.989 175.667 176.600 0.094 0.000 0.973 630 K CA -0.987 55.342 56.287 0.070 0.000 0.828 630 K CB 2.152 34.685 32.500 0.055 0.000 1.272 630 K HN 0.581 nan 8.250 nan 0.000 0.439 631 N N 0.095 118.832 118.700 0.061 0.000 2.448 631 N HA 0.027 4.766 4.740 -0.000 0.000 0.274 631 N C 0.612 176.158 175.510 0.061 0.000 1.239 631 N CA -0.385 52.708 53.050 0.071 0.000 0.982 631 N CB 0.071 38.582 38.487 0.040 0.000 1.199 631 N HN 0.489 nan 8.380 nan 0.000 0.576 632 N N -0.341 118.396 118.700 0.063 0.000 2.139 632 N HA -0.240 4.500 4.740 -0.000 0.000 0.199 632 N C 0.132 175.654 175.510 0.021 0.000 1.003 632 N CA 1.630 54.705 53.050 0.041 0.000 0.892 632 N CB -0.158 38.353 38.487 0.041 0.000 1.039 632 N HN 0.633 nan 8.380 nan 0.000 0.461 633 K N 0.120 120.532 120.400 0.020 0.000 2.500 633 K HA 0.128 4.448 4.320 -0.000 0.000 0.206 633 K C -0.277 176.330 176.600 0.011 0.000 1.034 633 K CA -0.064 56.230 56.287 0.010 0.000 1.179 633 K CB 0.549 33.054 32.500 0.009 0.000 0.884 633 K HN 0.018 nan 8.250 nan 0.000 0.493 634 Q N 0.441 120.250 119.800 0.014 0.000 2.494 634 Q HA -0.187 4.153 4.340 -0.000 0.000 0.272 634 Q C -1.205 174.807 176.000 0.020 0.000 1.145 634 Q CA 0.980 56.792 55.803 0.015 0.000 0.943 634 Q CB -1.742 26.999 28.738 0.006 0.000 1.338 634 Q HN 0.422 nan 8.270 nan 0.000 0.492 635 E N 0.006 120.220 120.200 0.023 0.000 2.197 635 E HA 0.420 4.770 4.350 -0.000 0.000 0.281 635 E C -0.358 176.259 176.600 0.029 0.000 0.995 635 E CA -0.789 55.626 56.400 0.024 0.000 0.808 635 E CB 0.932 30.643 29.700 0.019 0.000 1.093 635 E HN 0.170 nan 8.360 nan 0.000 0.394 636 L N 3.640 124.885 121.223 0.035 0.000 2.499 636 L HA 0.020 4.360 4.340 -0.000 0.000 0.273 636 L C -0.091 176.801 176.870 0.037 0.000 1.195 636 L CA 0.159 55.027 54.840 0.047 0.000 0.882 636 L CB -0.041 42.055 42.059 0.060 0.000 1.133 636 L HN 0.360 nan 8.230 nan 0.000 0.483 637 L N 3.572 124.806 121.223 0.019 0.000 2.315 637 L HA 0.183 4.522 4.340 -0.000 0.000 0.283 637 L C 0.290 177.192 176.870 0.053 0.000 1.089 637 L CA 0.102 54.936 54.840 -0.010 0.000 0.833 637 L CB 0.601 42.585 42.059 -0.124 0.000 1.170 637 L HN 0.602 nan 8.230 nan 0.000 0.442 638 S N 4.423 120.159 115.700 0.060 0.000 2.665 638 S HA 0.323 4.792 4.470 -0.000 0.000 0.230 638 S C -0.297 174.350 174.600 0.077 0.000 1.326 638 S CA -0.703 57.552 58.200 0.092 0.000 1.055 638 S CB 0.292 63.532 63.200 0.066 0.000 1.178 638 S HN 0.683 nan 8.310 nan 0.000 0.489 639 Q N -0.099 119.764 119.800 0.105 0.000 2.693 639 Q HA 0.501 4.841 4.340 -0.000 0.000 0.306 639 Q C -1.372 174.707 176.000 0.132 0.000 0.969 639 Q CA -1.046 54.805 55.803 0.080 0.000 0.757 639 Q CB 0.842 29.597 28.738 0.028 0.000 1.494 639 Q HN 0.113 nan 8.270 nan 0.000 0.459 640 T N 1.438 116.048 114.554 0.093 0.000 2.747 640 T HA 0.346 4.696 4.350 -0.000 0.000 0.301 640 T C -0.455 174.303 174.700 0.097 0.000 0.952 640 T CA -0.367 61.797 62.100 0.106 0.000 0.983 640 T CB 0.450 69.356 68.868 0.064 0.000 0.930 640 T HN 0.336 nan 8.240 nan 0.000 0.494 641 V N 5.829 125.843 119.914 0.167 0.000 2.432 641 V HA 0.208 4.328 4.120 -0.000 0.000 0.271 641 V C 0.764 176.912 176.094 0.090 0.000 1.046 641 V CA -0.522 61.844 62.300 0.110 0.000 0.945 641 V CB 0.534 32.459 31.823 0.169 0.000 0.992 641 V HN 0.699 nan 8.190 nan 0.000 0.471 642 K N 3.150 123.575 120.400 0.042 0.000 2.154 642 K HA 0.562 4.881 4.320 -0.000 0.000 0.264 642 K C 0.301 176.916 176.600 0.026 0.000 1.008 642 K CA -0.247 56.059 56.287 0.031 0.000 0.937 642 K CB 1.480 33.989 32.500 0.016 0.000 1.002 642 K HN 0.889 nan 8.250 nan 0.000 0.469 643 T N -2.864 111.703 114.554 0.021 0.000 2.864 643 T HA 0.128 4.478 4.350 -0.000 0.000 0.289 643 T C 0.682 175.385 174.700 0.005 0.000 1.082 643 T CA -0.818 61.291 62.100 0.014 0.000 1.009 643 T CB 1.237 70.114 68.868 0.015 0.000 1.234 643 T HN 0.638 nan 8.240 nan 0.000 0.526 644 D N -0.134 120.265 120.400 -0.001 0.000 2.350 644 D HA 0.004 4.644 4.640 -0.000 0.000 0.216 644 D C 0.684 176.980 176.300 -0.005 0.000 0.968 644 D CA 0.730 54.728 54.000 -0.004 0.000 0.894 644 D CB 0.307 41.103 40.800 -0.008 0.000 0.909 644 D HN 0.583 nan 8.370 nan 0.000 0.520 645 K N 0.030 120.427 120.400 -0.006 0.000 2.750 645 K HA 0.234 4.554 4.320 -0.000 0.000 0.272 645 K C 0.247 176.846 176.600 -0.002 0.000 0.975 645 K CA -0.439 55.844 56.287 -0.006 0.000 1.410 645 K CB -0.147 32.346 32.500 -0.011 0.000 3.286 645 K HN 0.016 nan 8.250 nan 0.000 1.039 646 T N 1.021 115.573 114.554 -0.003 0.000 2.884 646 T HA 0.198 4.548 4.350 -0.000 0.000 0.298 646 T C 0.173 174.875 174.700 0.004 0.000 0.998 646 T CA -0.834 61.266 62.100 -0.000 0.000 1.124 646 T CB 0.188 69.054 68.868 -0.003 0.000 0.931 646 T HN 0.179 nan 8.240 nan 0.000 0.531 647 N N 1.509 120.215 118.700 0.010 0.000 2.416 647 N HA 0.229 4.969 4.740 -0.000 0.000 0.246 647 N C -0.742 174.781 175.510 0.022 0.000 1.260 647 N CA -0.506 52.557 53.050 0.022 0.000 0.897 647 N CB 0.280 38.782 38.487 0.025 0.000 1.110 647 N HN 0.560 nan 8.380 nan 0.000 0.439 648 L N 1.705 122.957 121.223 0.047 0.000 2.298 648 L HA 0.234 4.574 4.340 -0.000 0.000 0.284 648 L C -0.143 176.764 176.870 0.062 0.000 1.013 648 L CA -0.315 54.539 54.840 0.024 0.000 0.824 648 L CB 0.918 43.003 42.059 0.043 0.000 1.221 648 L HN 0.329 nan 8.230 nan 0.000 0.418 649 E N 4.619 124.813 120.200 -0.010 0.000 2.052 649 E HA 0.147 4.497 4.350 -0.000 0.000 0.283 649 E C -1.039 175.544 176.600 -0.028 0.000 1.071 649 E CA -0.074 56.343 56.400 0.028 0.000 0.851 649 E CB 0.484 30.188 29.700 0.006 0.000 1.066 649 E HN 0.326 nan 8.360 nan 0.000 0.396 650 F N 2.629 122.587 119.950 0.013 0.000 2.410 650 F HA 0.206 4.731 4.527 -0.002 0.000 0.348 650 F C 1.016 176.827 175.800 0.018 0.000 1.106 650 F CA 0.008 58.020 58.000 0.019 0.000 1.163 650 F CB 0.899 39.911 39.000 0.021 0.000 1.129 650 F HN -0.034 nan 8.300 nan 0.000 0.516 651 K N 2.530 123.016 120.400 0.145 0.000 2.463 651 K HA 0.211 4.531 4.320 -0.000 0.000 0.255 651 K C -0.829 175.837 176.600 0.109 0.000 0.942 651 K CA -0.827 55.519 56.287 0.098 0.000 0.814 651 K CB 1.723 34.246 32.500 0.038 0.000 1.122 651 K HN 0.625 nan 8.250 nan 0.000 0.425 652 D N 1.759 122.219 120.400 0.100 0.000 2.800 652 D HA -0.200 4.440 4.640 -0.000 0.000 0.232 652 D C 0.806 177.179 176.300 0.121 0.000 1.137 652 D CA 1.944 55.997 54.000 0.088 0.000 0.718 652 D CB -0.874 39.964 40.800 0.063 0.000 1.084 652 D HN 1.035 nan 8.370 nan 0.000 0.432 653 G N -1.045 107.857 108.800 0.170 0.000 2.234 653 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.260 653 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.260 653 G C 0.421 175.549 174.900 0.380 0.000 0.987 653 G CA 0.748 45.972 45.100 0.207 0.000 0.625 653 G HN 0.586 nan 8.290 nan 0.000 0.532 654 K N 0.450 121.041 120.400 0.318 0.000 2.156 654 K HA 0.810 5.130 4.320 -0.000 0.000 0.250 654 K C -0.116 176.470 176.600 -0.024 0.000 0.955 654 K CA 0.003 56.428 56.287 0.231 0.000 0.855 654 K CB 2.145 34.707 32.500 0.104 0.000 1.101 654 K HN 0.887 nan 8.250 nan 0.000 0.434 655 A N 1.092 123.742 122.820 -0.283 0.000 2.594 655 A HA 0.506 4.825 4.320 -0.000 0.000 0.296 655 A C -1.214 176.201 177.584 -0.282 0.000 1.061 655 A CA -0.692 50.982 52.037 -0.605 0.000 0.689 655 A CB 1.798 19.772 19.000 -1.710 0.000 1.280 655 A HN 0.504 nan 8.150 nan 0.000 0.406 656 T N 2.423 116.870 114.554 -0.178 0.000 2.807 656 T HA 0.654 5.003 4.350 -0.000 0.000 0.279 656 T C 0.121 174.811 174.700 -0.017 0.000 0.993 656 T CA -0.126 61.950 62.100 -0.040 0.000 0.970 656 T CB 0.661 69.531 68.868 0.005 0.000 0.950 656 T HN 0.924 nan 8.240 nan 0.000 0.441 657 I N 0.955 121.555 120.570 0.050 0.000 3.170 657 I HA 0.870 5.040 4.170 -0.000 0.000 0.312 657 I C -1.198 174.984 176.117 0.109 0.000 1.085 657 I CA -1.313 60.016 61.300 0.048 0.000 0.999 657 I CB 2.425 40.426 38.000 0.001 0.000 1.233 657 I HN 0.580 nan 8.210 nan 0.000 0.467 658 N N 2.335 121.050 118.700 0.026 0.000 2.235 658 N HA 0.734 5.473 4.740 -0.000 0.000 0.293 658 N C -1.717 173.801 175.510 0.014 0.000 1.083 658 N CA -0.725 52.284 53.050 -0.068 0.000 0.801 658 N CB 2.009 40.240 38.487 -0.427 0.000 1.559 658 N HN 0.811 nan 8.380 nan 0.000 0.472 659 L N 0.262 121.568 121.223 0.138 0.000 2.422 659 L HA 0.552 4.892 4.340 -0.000 0.000 0.264 659 L C -0.123 176.854 176.870 0.180 0.000 0.984 659 L CA -0.843 54.065 54.840 0.113 0.000 0.819 659 L CB 2.295 44.380 42.059 0.043 0.000 1.330 659 L HN 0.470 nan 8.230 nan 0.000 0.410 660 K N -0.508 119.963 120.400 0.118 0.000 2.177 660 K HA 0.378 4.698 4.320 -0.000 0.000 0.238 660 K C -0.524 176.175 176.600 0.166 0.000 1.015 660 K CA -1.105 55.288 56.287 0.177 0.000 0.922 660 K CB 0.867 33.436 32.500 0.114 0.000 1.127 660 K HN 0.505 nan 8.250 nan 0.000 0.469 661 H N -0.257 118.883 119.070 0.117 0.000 3.167 661 H HA 0.019 4.576 4.556 0.002 0.000 0.306 661 H C 1.000 176.352 175.328 0.040 0.000 0.965 661 H CA 1.947 58.035 56.048 0.067 0.000 1.408 661 H CB -0.071 29.737 29.762 0.077 0.000 1.406 661 H HN 0.782 nan 8.280 nan 0.000 0.576 662 G N 3.468 111.961 108.800 -0.512 0.000 2.162 662 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 662 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 662 G C 0.008 174.817 174.900 -0.151 0.000 0.976 662 G CA 0.349 45.223 45.100 -0.376 0.000 0.655 662 G HN 0.701 nan 8.290 nan 0.000 0.533 663 E N 0.438 120.581 120.200 -0.096 0.000 2.214 663 E HA 0.622 4.971 4.350 -0.000 0.000 0.274 663 E C 0.184 176.735 176.600 -0.081 0.000 0.977 663 E CA 0.081 56.444 56.400 -0.061 0.000 0.827 663 E CB 1.710 31.395 29.700 -0.025 0.000 1.130 663 E HN 0.532 nan 8.360 nan 0.000 0.394 664 S N 2.578 118.232 115.700 -0.076 0.000 2.661 664 S HA 0.682 5.152 4.470 -0.000 0.000 0.285 664 S C -1.101 173.450 174.600 -0.081 0.000 1.138 664 S CA -0.984 57.160 58.200 -0.093 0.000 0.855 664 S CB 1.727 64.881 63.200 -0.078 0.000 1.136 664 S HN 0.390 nan 8.310 nan 0.000 0.484 665 L N 1.569 122.736 121.223 -0.093 0.000 2.562 665 L HA 0.486 4.826 4.340 -0.000 0.000 0.266 665 L C -1.561 175.275 176.870 -0.057 0.000 0.949 665 L CA -0.093 54.705 54.840 -0.070 0.000 0.879 665 L CB 1.939 43.948 42.059 -0.082 0.000 1.278 665 L HN 0.985 nan 8.230 nan 0.000 0.404 666 T N 5.709 120.244 114.554 -0.031 0.000 2.753 666 T HA 0.435 4.785 4.350 -0.000 0.000 0.297 666 T C -0.004 174.694 174.700 -0.002 0.000 0.981 666 T CA -0.359 61.731 62.100 -0.016 0.000 0.956 666 T CB 0.760 69.623 68.868 -0.009 0.000 0.936 666 T HN 0.279 nan 8.240 nan 0.000 0.463 667 L N 4.159 125.386 121.223 0.006 0.000 2.410 667 L HA 0.307 4.647 4.340 -0.000 0.000 0.273 667 L C 0.682 177.548 176.870 -0.007 0.000 1.152 667 L CA 0.499 55.350 54.840 0.018 0.000 0.855 667 L CB 0.356 42.438 42.059 0.038 0.000 1.129 667 L HN 0.574 nan 8.230 nan 0.000 0.463 668 Q N 1.271 121.063 119.800 -0.014 0.000 2.351 668 Q HA 0.610 4.950 4.340 -0.000 0.000 0.273 668 Q C 0.640 176.608 176.000 -0.053 0.000 1.077 668 Q CA -0.422 55.367 55.803 -0.024 0.000 0.843 668 Q CB 1.786 30.518 28.738 -0.010 0.000 1.367 668 Q HN 0.822 nan 8.270 nan 0.000 0.449 669 G N 1.105 109.870 108.800 -0.059 0.000 2.198 669 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 669 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 669 G C -0.196 174.631 174.900 -0.121 0.000 1.025 669 G CA -0.039 45.016 45.100 -0.076 0.000 0.769 669 G HN 0.376 nan 8.290 nan 0.000 0.507 670 L N 1.308 122.422 121.223 -0.183 0.000 2.380 670 L HA 0.372 4.712 4.340 -0.000 0.000 0.273 670 L C -1.106 175.662 176.870 -0.169 0.000 1.138 670 L CA -1.986 52.657 54.840 -0.328 0.000 0.832 670 L CB 0.694 42.292 42.059 -0.768 0.000 1.124 670 L HN 0.030 nan 8.230 nan 0.000 0.454 671 P HA 0.065 nan 4.420 nan 0.000 0.274 671 P C -0.706 176.733 177.300 0.232 0.000 1.246 671 P CA -0.557 62.567 63.100 0.041 0.000 0.795 671 P CB 0.718 32.437 31.700 0.032 0.000 1.006 672 E N 0.449 120.769 120.200 0.200 0.000 2.414 672 E HA 0.281 4.630 4.350 -0.000 0.000 0.263 672 E C 1.200 177.928 176.600 0.215 0.000 1.000 672 E CA 1.310 57.880 56.400 0.284 0.000 0.914 672 E CB -0.898 28.912 29.700 0.183 0.000 0.948 672 E HN 0.769 nan 8.360 nan 0.000 0.444 673 G N 3.235 112.141 108.800 0.176 0.000 2.153 673 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.252 673 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.252 673 G C 0.026 174.957 174.900 0.052 0.000 0.994 673 G CA 0.601 45.737 45.100 0.060 0.000 0.698 673 G HN 0.709 nan 8.290 nan 0.000 0.521 674 Y N 0.887 121.196 120.300 0.014 0.000 2.258 674 Y HA 0.669 5.219 4.550 0.000 0.000 0.345 674 Y C 0.543 176.421 175.900 -0.037 0.000 1.303 674 Y CA -0.438 57.661 58.100 -0.001 0.000 1.537 674 Y CB 0.840 39.312 38.460 0.021 0.000 1.383 674 Y HN 0.793 nan 8.280 nan 0.000 0.606 675 S N 0.665 116.281 115.700 -0.140 0.000 2.564 675 S HA 0.660 5.130 4.470 -0.000 0.000 0.274 675 S C -1.476 173.124 174.600 -0.001 0.000 1.124 675 S CA -0.781 57.237 58.200 -0.303 0.000 0.869 675 S CB 1.198 64.294 63.200 -0.172 0.000 1.105 675 S HN 1.067 nan 8.310 nan 0.000 0.472 676 Y N 0.107 120.394 120.300 -0.021 0.000 2.602 676 Y HA 0.906 5.456 4.550 0.000 0.000 0.342 676 Y C -1.241 174.709 175.900 0.083 0.000 1.029 676 Y CA -1.699 56.466 58.100 0.108 0.000 1.080 676 Y CB 1.377 39.945 38.460 0.180 0.000 1.284 676 Y HN 0.694 nan 8.280 nan 0.000 0.485 677 L N 2.656 124.140 121.223 0.435 0.000 2.573 677 L HA 0.552 4.892 4.340 -0.000 0.000 0.260 677 L C -1.943 175.113 176.870 0.309 0.000 0.997 677 L CA -0.486 54.555 54.840 0.334 0.000 0.890 677 L CB 1.506 43.681 42.059 0.194 0.000 1.179 677 L HN 0.647 nan 8.230 nan 0.000 0.439 678 V N 4.479 124.588 119.914 0.326 0.000 2.370 678 V HA 0.529 4.649 4.120 -0.000 0.000 0.283 678 V C -0.025 176.250 176.094 0.301 0.000 1.023 678 V CA -0.619 61.843 62.300 0.270 0.000 0.857 678 V CB 1.554 33.509 31.823 0.219 0.000 0.985 678 V HN 0.702 nan 8.190 nan 0.000 0.443 679 K N 3.616 124.153 120.400 0.228 0.000 2.270 679 K HA 0.465 4.785 4.320 -0.000 0.000 0.255 679 K C -0.399 176.251 176.600 0.084 0.000 0.936 679 K CA -0.619 55.778 56.287 0.182 0.000 0.809 679 K CB 1.829 34.401 32.500 0.121 0.000 1.131 679 K HN 0.759 nan 8.250 nan 0.000 0.427 680 E N 2.736 122.942 120.200 0.011 0.000 2.052 680 E HA 0.025 4.375 4.350 -0.000 0.000 0.283 680 E C 0.391 176.905 176.600 -0.142 0.000 1.071 680 E CA -0.225 55.994 56.400 -0.301 0.000 0.851 680 E CB 0.785 30.256 29.700 -0.382 0.000 1.066 680 E HN 0.780 nan 8.360 nan 0.000 0.396 681 T N 0.571 115.037 114.554 -0.146 0.000 2.985 681 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 681 T C 0.640 175.312 174.700 -0.045 0.000 1.076 681 T CA 0.658 62.721 62.100 -0.061 0.000 1.135 681 T CB -0.029 68.806 68.868 -0.055 0.000 0.890 681 T HN 0.438 nan 8.240 nan 0.000 0.480 682 D N 1.702 122.070 120.400 -0.053 0.000 3.035 682 D HA 0.200 4.840 4.640 -0.000 0.000 0.290 682 D C 1.077 177.419 176.300 0.071 0.000 1.360 682 D CA -0.352 53.641 54.000 -0.012 0.000 0.862 682 D CB -0.104 40.670 40.800 -0.043 0.000 1.078 682 D HN 0.455 nan 8.370 nan 0.000 0.487 683 S N -0.715 115.043 115.700 0.096 0.000 2.603 683 S HA -0.110 4.359 4.470 -0.000 0.000 0.220 683 S C 0.787 175.539 174.600 0.253 0.000 0.967 683 S CA -0.519 57.792 58.200 0.186 0.000 0.920 683 S CB -0.566 62.711 63.200 0.127 0.000 0.773 683 S HN 0.444 nan 8.310 nan 0.000 0.529 684 E N 1.545 121.851 120.200 0.177 0.000 2.529 684 E HA 0.239 4.589 4.350 -0.000 0.000 0.259 684 E C 1.149 177.873 176.600 0.206 0.000 0.966 684 E CA 0.745 57.234 56.400 0.148 0.000 0.937 684 E CB -0.116 29.633 29.700 0.081 0.000 0.923 684 E HN 0.432 nan 8.360 nan 0.000 0.468 685 G N 2.961 111.830 108.800 0.115 0.000 2.358 685 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.224 685 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.224 685 G C -0.224 174.634 174.900 -0.070 0.000 1.073 685 G CA 0.177 45.271 45.100 -0.010 0.000 0.635 685 G HN 0.572 nan 8.290 nan 0.000 0.509 686 Y N 1.268 121.626 120.300 0.097 0.000 2.352 686 Y HA 0.620 5.171 4.550 0.001 0.000 0.326 686 Y C 0.842 176.784 175.900 0.070 0.000 1.166 686 Y CA -0.529 57.629 58.100 0.097 0.000 1.182 686 Y CB 1.138 39.685 38.460 0.145 0.000 1.216 686 Y HN -0.023 nan 8.280 nan 0.000 0.474 687 K N 2.336 122.856 120.400 0.199 0.000 2.267 687 K HA 0.406 4.726 4.320 -0.000 0.000 0.282 687 K C -1.224 175.457 176.600 0.135 0.000 1.078 687 K CA -0.407 55.959 56.287 0.131 0.000 0.903 687 K CB 0.775 33.325 32.500 0.082 0.000 1.111 687 K HN 0.325 nan 8.250 nan 0.000 0.475 688 V N 4.005 123.992 119.914 0.121 0.000 2.439 688 V HA 0.258 4.377 4.120 -0.000 0.000 0.282 688 V C -0.014 176.118 176.094 0.063 0.000 1.039 688 V CA -0.678 61.688 62.300 0.109 0.000 0.913 688 V CB 1.112 33.025 31.823 0.150 0.000 0.983 688 V HN 0.637 nan 8.190 nan 0.000 0.460 689 K N 3.356 123.774 120.400 0.030 0.000 2.270 689 K HA 0.703 5.023 4.320 -0.000 0.000 0.255 689 K C -1.424 175.098 176.600 -0.129 0.000 0.936 689 K CA -0.733 55.535 56.287 -0.031 0.000 0.809 689 K CB 2.551 35.039 32.500 -0.020 0.000 1.131 689 K HN 0.427 nan 8.250 nan 0.000 0.427 690 V N 3.756 123.531 119.914 -0.231 0.000 2.384 690 V HA 0.118 4.238 4.120 -0.000 0.000 0.287 690 V C -0.034 175.913 176.094 -0.244 0.000 1.020 690 V CA -0.900 61.135 62.300 -0.441 0.000 0.850 690 V CB 1.057 32.494 31.823 -0.644 0.000 0.987 690 V HN 0.845 nan 8.190 nan 0.000 0.436 691 N N 3.733 122.310 118.700 -0.206 0.000 2.714 691 N HA -0.226 4.514 4.740 -0.000 0.000 0.252 691 N C 0.884 176.347 175.510 -0.079 0.000 1.014 691 N CA 1.373 54.353 53.050 -0.116 0.000 0.735 691 N CB -1.004 37.423 38.487 -0.099 0.000 0.924 691 N HN 1.442 nan 8.380 nan 0.000 0.540 692 S N -3.775 111.882 115.700 -0.070 0.000 3.490 692 S HA -0.335 4.135 4.470 -0.000 0.000 0.301 692 S C -0.108 174.469 174.600 -0.037 0.000 1.233 692 S CA 1.616 59.791 58.200 -0.042 0.000 0.914 692 S CB -1.324 61.859 63.200 -0.028 0.000 1.047 692 S HN 0.766 nan 8.310 nan 0.000 0.602 693 Q N 1.557 121.326 119.800 -0.052 0.000 2.333 693 Q HA 0.510 4.849 4.340 -0.000 0.000 0.268 693 Q C -0.469 175.513 176.000 -0.031 0.000 1.007 693 Q CA -0.462 55.318 55.803 -0.038 0.000 0.810 693 Q CB 1.266 29.978 28.738 -0.043 0.000 1.264 693 Q HN 0.453 nan 8.270 nan 0.000 0.452 694 E N 2.641 122.834 120.200 -0.011 0.000 2.585 694 E HA 0.060 4.410 4.350 -0.000 0.000 0.252 694 E C -0.785 175.819 176.600 0.007 0.000 0.981 694 E CA 0.332 56.734 56.400 0.004 0.000 0.943 694 E CB 0.632 30.338 29.700 0.011 0.000 0.923 694 E HN 0.368 nan 8.360 nan 0.000 0.486 695 V N 3.324 123.249 119.914 0.018 0.000 2.357 695 V HA 0.147 4.267 4.120 -0.000 0.000 0.281 695 V C 0.945 177.072 176.094 0.054 0.000 1.015 695 V CA -0.168 62.151 62.300 0.031 0.000 0.827 695 V CB 1.235 33.074 31.823 0.025 0.000 1.018 695 V HN 0.783 nan 8.190 nan 0.000 0.432 696 A N 4.505 127.354 122.820 0.048 0.000 1.972 696 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 696 A C 1.547 179.170 177.584 0.064 0.000 1.169 696 A CA 2.133 54.201 52.037 0.052 0.000 0.635 696 A CB -0.297 18.727 19.000 0.040 0.000 0.810 696 A HN 0.923 nan 8.150 nan 0.000 0.446 697 N N -1.870 116.872 118.700 0.069 0.000 2.203 697 N HA 0.412 5.152 4.740 -0.000 0.000 0.207 697 N C 0.496 176.068 175.510 0.104 0.000 1.130 697 N CA 0.713 53.809 53.050 0.076 0.000 0.861 697 N CB 0.019 38.545 38.487 0.066 0.000 1.005 697 N HN 0.768 nan 8.380 nan 0.000 0.507 698 A N -1.220 121.676 122.820 0.128 0.000 2.774 698 A HA -0.200 4.120 4.320 -0.000 0.000 0.290 698 A C 0.008 177.748 177.584 0.259 0.000 1.484 698 A CA 1.418 53.578 52.037 0.205 0.000 0.863 698 A CB -2.589 16.523 19.000 0.187 0.000 0.989 698 A HN 0.401 nan 8.150 nan 0.000 0.554 699 T N -0.079 114.587 114.554 0.186 0.000 2.812 699 T HA 0.616 4.965 4.350 -0.000 0.000 0.282 699 T C -0.177 174.622 174.700 0.165 0.000 0.990 699 T CA 0.061 62.278 62.100 0.194 0.000 0.960 699 T CB 1.840 70.793 68.868 0.142 0.000 0.948 699 T HN 1.576 nan 8.240 nan 0.000 0.438 700 V N 0.539 120.579 119.914 0.210 0.000 2.789 700 V HA 0.994 5.114 4.120 -0.000 0.000 0.311 700 V C -0.295 175.977 176.094 0.297 0.000 1.073 700 V CA -0.962 61.451 62.300 0.189 0.000 0.921 700 V CB 1.773 33.675 31.823 0.131 0.000 1.009 700 V HN 0.968 nan 8.190 nan 0.000 0.426 701 S N 2.486 118.303 115.700 0.194 0.000 2.634 701 S HA 0.902 5.372 4.470 -0.000 0.000 0.296 701 S C -0.867 173.599 174.600 -0.223 0.000 1.104 701 S CA -0.812 57.429 58.200 0.069 0.000 0.920 701 S CB 2.387 65.593 63.200 0.009 0.000 1.111 701 S HN 1.220 nan 8.310 nan 0.000 0.493 702 K N 0.497 120.481 120.400 -0.693 0.000 2.557 702 K HA 0.512 4.832 4.320 -0.000 0.000 0.257 702 K C -1.418 174.801 176.600 -0.635 0.000 0.933 702 K CA -0.366 55.501 56.287 -0.700 0.000 0.820 702 K CB 1.989 33.934 32.500 -0.925 0.000 1.330 702 K HN 1.023 nan 8.250 nan 0.000 0.432 703 T N -0.854 113.463 114.554 -0.394 0.000 2.924 703 T HA 0.612 4.962 4.350 -0.000 0.000 0.291 703 T C 0.619 175.153 174.700 -0.276 0.000 1.045 703 T CA -0.039 61.874 62.100 -0.311 0.000 1.015 703 T CB 1.628 70.384 68.868 -0.187 0.000 1.103 703 T HN 0.944 nan 8.240 nan 0.000 0.496 704 G N 1.373 110.034 108.800 -0.232 0.000 2.338 704 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.296 704 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.296 704 G C 0.025 174.800 174.900 -0.209 0.000 1.040 704 G CA 0.047 45.045 45.100 -0.169 0.000 1.004 704 G HN 0.991 nan 8.290 nan 0.000 0.509 705 I N 1.106 121.473 120.570 -0.340 0.000 2.505 705 I HA 0.160 4.330 4.170 -0.000 0.000 0.287 705 I C 1.770 177.726 176.117 -0.269 0.000 1.104 705 I CA 0.780 61.858 61.300 -0.371 0.000 1.387 705 I CB 0.832 38.429 38.000 -0.672 0.000 1.404 705 I HN 0.333 nan 8.210 nan 0.000 0.528 706 T N 0.554 114.950 114.554 -0.263 0.000 3.105 706 T HA 0.225 4.574 4.350 -0.000 0.000 0.253 706 T C 0.400 174.801 174.700 -0.499 0.000 1.047 706 T CA -0.050 61.898 62.100 -0.254 0.000 0.944 706 T CB -0.063 68.748 68.868 -0.095 0.000 1.016 706 T HN 0.654 nan 8.240 nan 0.000 0.544 707 S N -0.468 114.837 115.700 -0.657 0.000 2.672 707 S HA 0.513 4.982 4.470 -0.000 0.000 0.271 707 S C -1.922 172.561 174.600 -0.196 0.000 1.171 707 S CA -1.016 56.936 58.200 -0.413 0.000 0.817 707 S CB 0.837 63.968 63.200 -0.114 0.000 1.150 707 S HN 0.039 nan 8.310 nan 0.000 0.478 708 D N 1.640 122.074 120.400 0.058 0.000 2.423 708 D HA 0.492 5.132 4.640 -0.000 0.000 0.238 708 D C -0.042 176.303 176.300 0.075 0.000 1.142 708 D CA 0.627 54.696 54.000 0.114 0.000 0.884 708 D CB 0.289 41.151 40.800 0.104 0.000 1.199 708 D HN 0.429 nan 8.370 nan 0.000 0.438 709 E N 0.124 120.391 120.200 0.113 0.000 2.416 709 E HA 0.565 4.915 4.350 -0.000 0.000 0.273 709 E C -0.787 175.852 176.600 0.065 0.000 0.935 709 E CA -0.774 55.687 56.400 0.102 0.000 0.784 709 E CB 2.178 31.994 29.700 0.194 0.000 1.301 709 E HN 0.195 nan 8.360 nan 0.000 0.454 710 T N 1.253 115.826 114.554 0.031 0.000 2.991 710 T HA 0.439 4.789 4.350 -0.000 0.000 0.303 710 T C -0.473 174.201 174.700 -0.042 0.000 1.015 710 T CA -0.534 61.560 62.100 -0.010 0.000 1.007 710 T CB 0.604 69.465 68.868 -0.013 0.000 1.034 710 T HN 0.164 nan 8.240 nan 0.000 0.446 711 L N 2.850 124.031 121.223 -0.070 0.000 2.335 711 L HA 0.596 4.936 4.340 -0.000 0.000 0.268 711 L C 0.481 177.321 176.870 -0.051 0.000 1.037 711 L CA -0.892 53.883 54.840 -0.108 0.000 0.895 711 L CB 0.757 42.770 42.059 -0.076 0.000 1.266 711 L HN 0.731 nan 8.230 nan 0.000 0.439 712 A N 3.626 126.387 122.820 -0.098 0.000 2.415 712 A HA 0.489 4.809 4.320 -0.000 0.000 0.309 712 A C -0.486 177.052 177.584 -0.076 0.000 1.356 712 A CA -0.161 51.849 52.037 -0.045 0.000 0.998 712 A CB -0.421 18.548 19.000 -0.052 0.000 1.145 712 A HN 0.483 nan 8.150 nan 0.000 0.545 713 F N 1.258 121.164 119.950 -0.074 0.000 2.427 713 F HA 0.304 4.830 4.527 -0.002 0.000 0.352 713 F C 0.943 176.703 175.800 -0.067 0.000 1.100 713 F CA 0.243 58.223 58.000 -0.033 0.000 1.191 713 F CB 1.124 40.161 39.000 0.061 0.000 1.128 713 F HN 0.651 nan 8.300 nan 0.000 0.533 714 E N 3.687 123.929 120.200 0.070 0.000 2.158 714 E HA 0.231 4.581 4.350 -0.000 0.000 0.271 714 E C -1.124 175.479 176.600 0.005 0.000 0.911 714 E CA -0.799 55.616 56.400 0.026 0.000 0.767 714 E CB 0.715 30.428 29.700 0.022 0.000 1.120 714 E HN 0.523 nan 8.360 nan 0.000 0.405 715 N N 4.213 122.864 118.700 -0.082 0.000 2.621 715 N HA 0.138 4.878 4.740 -0.000 0.000 0.237 715 N C -1.074 174.547 175.510 0.185 0.000 0.997 715 N CA -0.466 52.523 53.050 -0.102 0.000 0.918 715 N CB 1.002 39.050 38.487 -0.731 0.000 1.122 715 N HN 0.512 nan 8.380 nan 0.000 0.510 716 N N 1.454 120.294 118.700 0.234 0.000 2.518 716 N HA 0.167 4.907 4.740 -0.000 0.000 0.283 716 N C -0.781 174.874 175.510 0.241 0.000 1.119 716 N CA -0.023 53.156 53.050 0.214 0.000 0.983 716 N CB 0.926 39.482 38.487 0.115 0.000 1.139 716 N HN 0.290 nan 8.380 nan 0.000 0.465 717 K N 2.115 122.584 120.400 0.115 0.000 2.793 717 K HA 0.156 4.476 4.320 -0.000 0.000 0.269 717 K C -1.296 175.278 176.600 -0.042 0.000 1.124 717 K CA -0.480 55.762 56.287 -0.074 0.000 1.074 717 K CB 0.481 32.741 32.500 -0.401 0.000 1.322 717 K HN 0.558 nan 8.250 nan 0.000 0.532 718 E N 3.046 123.230 120.200 -0.027 0.000 2.392 718 E HA 0.237 4.587 4.350 -0.000 0.000 0.259 718 E C -1.977 174.602 176.600 -0.035 0.000 1.108 718 E CA -1.043 55.346 56.400 -0.018 0.000 0.916 718 E CB 0.528 30.223 29.700 -0.007 0.000 0.989 718 E HN 0.390 nan 8.360 nan 0.000 0.432 719 P HA 0.000 nan 4.420 nan 0.000 0.216 719 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 719 P CB 0.000 31.689 31.700 -0.018 0.000 0.726