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 2xid_1_A DATA FIRST_RESID 290 DATA SEQUENCE TTSVLIRKYA IGDYSKLLEG ATLQLTGDNX XXFQARVFSS NDIGERIELS DATA SEQUENCE DGTYTLTELN SPAGYSIAEP ITFKVEAGKV YTIXXXXQIE NPNKEIVEPY DATA SEQUENCE SVEAYNDFEE FSVLTTQNYA KFYYAKNKNG SSQVVYCFNA DLKSPPDSED DATA SEQUENCE GGKTMTPDFT TGEVKYTHIA GRDLFKYTVK PRDTDPDTFL KHIKKVIEKG DATA SEQUENCE YREKGQAIEY SGLTETQLRA ATQLAIYYFT DSAELDKDKL KDYHGFGDMN DATA SEQUENCE DSTLAVAKIL VEYAQDSNPP QLTDLDFFIP NNNKYQSLIG TQWHPEDLVD DATA SEQUENCE IIRMEDKKXX XXXXXNLTLR 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 0.000 174.710 174.700 0.017 0.000 1.109 290 T CA 0.000 62.117 62.100 0.029 0.000 1.349 290 T CB 0.000 68.886 68.868 0.030 0.000 0.612 291 T N 2.181 116.742 114.554 0.011 0.000 2.848 291 T HA 0.661 5.012 4.350 0.002 0.000 0.285 291 T C -0.244 174.443 174.700 -0.022 0.000 0.995 291 T CA -0.737 61.361 62.100 -0.002 0.000 0.970 291 T CB 1.669 70.543 68.868 0.010 0.000 0.976 291 T HN 0.795 nan 8.240 nan 0.000 0.441 292 S N 2.292 117.973 115.700 -0.033 0.000 2.523 292 S HA 0.542 5.013 4.470 0.002 0.000 0.275 292 S C 0.317 174.876 174.600 -0.070 0.000 1.281 292 S CA -0.803 57.368 58.200 -0.048 0.000 1.050 292 S CB 0.546 63.718 63.200 -0.046 0.000 0.937 292 S HN 0.713 nan 8.310 nan 0.000 0.492 293 V N 1.417 121.277 119.914 -0.089 0.000 2.962 293 V HA 0.779 4.900 4.120 0.002 0.000 0.313 293 V C -1.431 174.590 176.094 -0.123 0.000 1.099 293 V CA -1.147 61.077 62.300 -0.125 0.000 0.971 293 V CB 1.515 33.230 31.823 -0.181 0.000 1.028 293 V HN 0.540 nan 8.190 nan 0.000 0.430 294 L N 4.734 125.883 121.223 -0.123 0.000 2.325 294 L HA 0.580 4.921 4.340 0.002 0.000 0.281 294 L C -0.234 176.574 176.870 -0.102 0.000 1.004 294 L CA -0.455 54.320 54.840 -0.108 0.000 0.823 294 L CB 1.631 43.640 42.059 -0.083 0.000 1.236 294 L HN 0.524 nan 8.230 nan 0.000 0.415 295 I N 3.800 124.320 120.570 -0.083 0.000 2.396 295 I HA 0.287 4.458 4.170 0.002 0.000 0.289 295 I C 0.385 176.508 176.117 0.010 0.000 1.056 295 I CA 0.035 61.330 61.300 -0.008 0.000 1.365 295 I CB 0.292 38.373 38.000 0.136 0.000 1.407 295 I HN 0.568 nan 8.210 nan 0.000 0.509 296 R N 4.193 124.692 120.500 -0.001 0.000 2.621 296 R HA 0.450 4.791 4.340 0.002 0.000 0.292 296 R C -0.669 175.588 176.300 -0.072 0.000 0.969 296 R CA -1.062 54.987 56.100 -0.086 0.000 0.887 296 R CB 2.504 32.721 30.300 -0.139 0.000 1.180 296 R HN 0.307 nan 8.270 nan 0.000 0.450 297 K N 2.778 123.085 120.400 -0.156 0.000 2.293 297 K HA 0.298 4.619 4.320 0.002 0.000 0.267 297 K C -1.593 174.900 176.600 -0.178 0.000 1.010 297 K CA -0.206 56.032 56.287 -0.082 0.000 0.875 297 K CB 0.573 33.032 32.500 -0.068 0.000 1.106 297 K HN 0.375 nan 8.250 nan 0.000 0.450 298 Y N 1.230 121.574 120.300 0.073 0.000 2.567 298 Y HA 0.645 5.197 4.550 0.003 0.000 0.333 298 Y C 0.092 176.012 175.900 0.033 0.000 1.106 298 Y CA -1.193 56.985 58.100 0.130 0.000 1.157 298 Y CB 2.124 40.773 38.460 0.316 0.000 1.277 298 Y HN 0.620 nan 8.280 nan 0.000 0.490 299 A N 2.388 125.312 122.820 0.174 0.000 2.260 299 A HA 0.473 4.794 4.320 0.002 0.000 0.314 299 A C -0.428 177.125 177.584 -0.052 0.000 1.257 299 A CA -0.632 51.420 52.037 0.025 0.000 0.871 299 A CB -0.267 18.747 19.000 0.025 0.000 1.166 299 A HN 0.753 nan 8.150 nan 0.000 0.522 300 I N 2.356 122.943 120.570 0.027 0.000 2.821 300 I HA 0.060 4.231 4.170 0.002 0.000 0.294 300 I C 1.508 177.501 176.117 -0.208 0.000 1.210 300 I CA 2.000 63.274 61.300 -0.043 0.000 1.430 300 I CB 0.305 38.338 38.000 0.055 0.000 1.356 300 I HN 1.091 nan 8.210 nan 0.000 0.563 301 G N 4.547 113.073 108.800 -0.457 0.000 2.176 301 G HA2 -0.231 3.730 3.960 0.002 0.000 0.253 301 G HA3 -0.231 3.730 3.960 0.002 0.000 0.253 301 G C -0.087 174.621 174.900 -0.320 0.000 0.979 301 G CA 0.173 45.093 45.100 -0.301 0.000 0.641 301 G HN 0.753 nan 8.290 nan 0.000 0.530 302 D N -1.004 119.074 120.400 -0.538 0.000 2.365 302 D HA 0.416 5.057 4.640 0.002 0.000 0.235 302 D C -0.323 175.828 176.300 -0.247 0.000 1.368 302 D CA -0.682 53.174 54.000 -0.240 0.000 1.001 302 D CB 0.314 41.077 40.800 -0.062 0.000 1.364 302 D HN 0.066 nan 8.370 nan 0.000 0.577 303 Y N 1.350 121.806 120.300 0.260 0.000 2.658 303 Y HA 0.114 4.665 4.550 0.002 0.000 0.276 303 Y C 2.167 178.310 175.900 0.405 0.000 1.167 303 Y CA -0.129 58.186 58.100 0.359 0.000 1.230 303 Y CB 0.509 39.178 38.460 0.348 0.000 1.144 303 Y HN 0.325 nan 8.280 nan 0.000 0.529 304 S N -0.011 115.879 115.700 0.316 0.000 2.522 304 S HA 0.034 4.505 4.470 0.002 0.000 0.227 304 S C 0.473 174.969 174.600 -0.174 0.000 0.986 304 S CA 0.019 58.272 58.200 0.089 0.000 0.929 304 S CB -0.358 62.833 63.200 -0.015 0.000 0.769 304 S HN 0.489 nan 8.310 nan 0.000 0.529 305 K N -0.348 120.123 120.400 0.117 0.000 2.551 305 K HA 0.599 4.921 4.320 0.002 0.000 0.269 305 K C -1.548 175.185 176.600 0.221 0.000 0.949 305 K CA -1.157 55.200 56.287 0.116 0.000 0.849 305 K CB 0.596 33.072 32.500 -0.040 0.000 1.411 305 K HN -0.097 nan 8.250 nan 0.000 0.432 306 L N 1.526 122.830 121.223 0.136 0.000 2.461 306 L HA 0.187 4.528 4.340 0.002 0.000 0.272 306 L C -0.234 176.601 176.870 -0.058 0.000 1.197 306 L CA -0.164 54.614 54.840 -0.103 0.000 0.836 306 L CB 0.203 42.154 42.059 -0.180 0.000 1.105 306 L HN 0.634 nan 8.230 nan 0.000 0.477 307 L N 3.679 124.838 121.223 -0.107 0.000 2.295 307 L HA 0.265 4.606 4.340 0.002 0.000 0.288 307 L C 0.272 177.076 176.870 -0.110 0.000 1.079 307 L CA 0.300 55.062 54.840 -0.130 0.000 0.830 307 L CB -0.121 41.785 42.059 -0.256 0.000 1.200 307 L HN 0.585 nan 8.230 nan 0.000 0.438 308 E N 3.555 123.714 120.200 -0.068 0.000 2.349 308 E HA 0.477 4.828 4.350 0.002 0.000 0.262 308 E C 0.804 177.378 176.600 -0.043 0.000 1.088 308 E CA 0.161 56.537 56.400 -0.040 0.000 0.899 308 E CB 0.655 30.346 29.700 -0.016 0.000 1.044 308 E HN 0.867 nan 8.360 nan 0.000 0.420 309 G N 0.533 109.317 108.800 -0.027 0.000 2.157 309 G HA2 -0.261 3.700 3.960 0.002 0.000 0.248 309 G HA3 -0.261 3.700 3.960 0.002 0.000 0.248 309 G C 0.160 175.039 174.900 -0.036 0.000 0.979 309 G CA -0.005 45.083 45.100 -0.021 0.000 0.650 309 G HN 0.718 nan 8.290 nan 0.000 0.529 310 A N 0.465 123.248 122.820 -0.061 0.000 2.328 310 A HA 0.703 5.024 4.320 0.002 0.000 0.284 310 A C 0.639 178.162 177.584 -0.102 0.000 1.160 310 A CA 0.672 52.663 52.037 -0.076 0.000 0.818 310 A CB 0.503 19.446 19.000 -0.095 0.000 1.087 310 A HN 0.690 nan 8.150 nan 0.000 0.504 311 T N 4.008 118.502 114.554 -0.100 0.000 2.737 311 T HA 0.462 4.813 4.350 0.002 0.000 0.296 311 T C -0.135 174.433 174.700 -0.219 0.000 0.922 311 T CA 0.442 62.455 62.100 -0.147 0.000 1.079 311 T CB -0.430 68.383 68.868 -0.092 0.000 0.892 311 T HN 0.429 nan 8.240 nan 0.000 0.514 312 L N 3.271 124.235 121.223 -0.430 0.000 2.354 312 L HA 0.593 4.934 4.340 0.002 0.000 0.269 312 L C -0.024 176.477 176.870 -0.616 0.000 1.005 312 L CA -0.908 53.616 54.840 -0.527 0.000 0.819 312 L CB 2.171 43.796 42.059 -0.723 0.000 1.311 312 L HN 0.478 nan 8.230 nan 0.000 0.423 313 Q N 2.441 122.083 119.800 -0.263 0.000 2.337 313 Q HA 0.520 4.861 4.340 0.002 0.000 0.270 313 Q C -1.866 174.205 176.000 0.118 0.000 1.043 313 Q CA -0.847 54.923 55.803 -0.056 0.000 0.794 313 Q CB 2.668 31.402 28.738 -0.007 0.000 1.281 313 Q HN 0.508 nan 8.270 nan 0.000 0.446 314 L N 3.225 124.619 121.223 0.285 0.000 2.298 314 L HA 0.521 4.862 4.340 0.002 0.000 0.284 314 L C -1.055 176.031 176.870 0.359 0.000 1.013 314 L CA 0.237 55.302 54.840 0.374 0.000 0.824 314 L CB 1.904 44.267 42.059 0.507 0.000 1.221 314 L HN 0.606 nan 8.230 nan 0.000 0.418 315 T N 3.598 118.324 114.554 0.287 0.000 2.829 315 T HA 0.851 5.202 4.350 0.002 0.000 0.280 315 T C -0.165 174.648 174.700 0.189 0.000 0.999 315 T CA -0.359 61.886 62.100 0.242 0.000 0.983 315 T CB 1.507 70.453 68.868 0.132 0.000 0.968 315 T HN 0.787 nan 8.240 nan 0.000 0.446 316 G N 0.864 109.746 108.800 0.137 0.000 2.642 316 G HA2 0.471 4.432 3.960 0.002 0.000 0.293 316 G HA3 0.471 4.432 3.960 0.002 0.000 0.293 316 G C 0.228 175.014 174.900 -0.191 0.000 1.341 316 G CA -0.803 44.158 45.100 -0.231 0.000 0.916 316 G HN 0.693 nan 8.290 nan 0.000 0.474 317 D N -1.556 118.656 120.400 -0.312 0.000 2.277 317 D HA 0.060 4.701 4.640 0.002 0.000 0.208 317 D C 0.640 176.871 176.300 -0.115 0.000 0.962 317 D CA 0.984 54.879 54.000 -0.175 0.000 0.865 317 D CB 0.142 40.834 40.800 -0.180 0.000 0.939 317 D HN 0.755 nan 8.370 nan 0.000 0.510 323 Q N 2.458 121.720 119.800 -0.897 0.000 2.284 323 Q HA 0.670 5.011 4.340 0.002 0.000 0.269 323 Q C -1.191 174.353 176.000 -0.759 0.000 1.026 323 Q CA -1.035 54.431 55.803 -0.562 0.000 0.831 323 Q CB 2.288 30.817 28.738 -0.349 0.000 1.322 323 Q HN 0.853 nan 8.270 nan 0.000 0.419 324 A N 3.029 125.733 122.820 -0.193 0.000 2.462 324 A HA 0.512 4.833 4.320 0.002 0.000 0.243 324 A C -0.134 177.433 177.584 -0.029 0.000 1.076 324 A CA 0.082 52.130 52.037 0.020 0.000 0.773 324 A CB 0.232 19.303 19.000 0.118 0.000 1.010 324 A HN 0.677 nan 8.150 nan 0.000 0.493 325 R N 0.948 121.491 120.500 0.073 0.000 2.774 325 R HA 0.690 5.031 4.340 0.002 0.000 0.272 325 R C -2.116 174.300 176.300 0.193 0.000 1.000 325 R CA -0.624 55.532 56.100 0.092 0.000 0.906 325 R CB 0.490 30.827 30.300 0.061 0.000 1.227 325 R HN 0.405 nan 8.270 nan 0.000 0.468 326 V N 2.510 122.516 119.914 0.153 0.000 2.581 326 V HA 0.707 4.828 4.120 0.002 0.000 0.303 326 V C -0.623 175.597 176.094 0.211 0.000 1.041 326 V CA -0.505 61.858 62.300 0.105 0.000 0.907 326 V CB 1.190 33.023 31.823 0.017 0.000 0.994 326 V HN 0.747 nan 8.190 nan 0.000 0.442 327 F N 0.856 120.818 119.950 0.020 0.000 2.685 327 F HA 0.861 5.388 4.527 0.001 0.000 0.315 327 F C -0.290 175.515 175.800 0.008 0.000 1.126 327 F CA -1.110 56.897 58.000 0.012 0.000 0.950 327 F CB 1.601 40.609 39.000 0.013 0.000 1.360 327 F HN 0.425 nan 8.300 nan 0.000 0.469 328 S N 0.602 116.391 115.700 0.149 0.000 2.501 328 S HA 0.624 5.096 4.470 0.002 0.000 0.301 328 S C -0.511 174.177 174.600 0.147 0.000 1.096 328 S CA -0.184 58.038 58.200 0.037 0.000 1.063 328 S CB 1.086 64.301 63.200 0.025 0.000 1.042 328 S HN 1.276 nan 8.310 nan 0.000 0.494 329 S N 2.970 118.707 115.700 0.063 0.000 2.549 329 S HA 0.266 4.737 4.470 0.002 0.000 0.286 329 S C 0.078 174.710 174.600 0.053 0.000 1.314 329 S CA -0.551 57.701 58.200 0.087 0.000 1.062 329 S CB -0.430 62.770 63.200 0.001 0.000 0.865 329 S HN 0.973 nan 8.310 nan 0.000 0.498 330 N N 0.459 119.189 118.700 0.049 0.000 2.890 330 N HA 0.308 5.049 4.740 0.002 0.000 0.317 330 N C 0.086 175.595 175.510 -0.002 0.000 1.355 330 N CA -0.668 52.395 53.050 0.022 0.000 0.803 330 N CB 0.089 38.592 38.487 0.028 0.000 1.465 330 N HN 0.569 nan 8.380 nan 0.000 0.591 331 D N -0.904 119.500 120.400 0.006 0.000 2.310 331 D HA -0.108 4.533 4.640 0.002 0.000 0.212 331 D C 1.352 177.667 176.300 0.026 0.000 0.965 331 D CA 0.954 54.967 54.000 0.020 0.000 0.879 331 D CB -0.213 40.608 40.800 0.034 0.000 0.921 331 D HN 0.734 nan 8.370 nan 0.000 0.510 332 I N -4.875 115.695 120.570 -0.000 0.000 4.327 332 I HA 0.476 4.647 4.170 0.002 0.000 0.331 332 I C 0.659 176.750 176.117 -0.043 0.000 1.348 332 I CA 0.127 61.419 61.300 -0.013 0.000 1.152 332 I CB 0.827 38.824 38.000 -0.005 0.000 1.151 332 I HN 0.057 nan 8.210 nan 0.000 0.410 333 G N 2.494 111.267 108.800 -0.046 0.000 2.650 333 G HA2 -0.153 3.809 3.960 0.002 0.000 0.686 333 G HA3 -0.153 3.809 3.960 0.002 0.000 0.686 333 G C -1.117 173.744 174.900 -0.065 0.000 1.205 333 G CA -0.485 44.583 45.100 -0.053 0.000 0.781 333 G HN 0.478 nan 8.290 nan 0.000 0.648 334 E N -0.314 119.828 120.200 -0.098 0.000 2.146 334 E HA 0.632 4.984 4.350 0.002 0.000 0.282 334 E C 0.391 176.863 176.600 -0.213 0.000 0.989 334 E CA -0.873 55.396 56.400 -0.219 0.000 0.799 334 E CB 0.774 30.159 29.700 -0.524 0.000 1.088 334 E HN 0.651 nan 8.360 nan 0.000 0.397 335 R N 4.993 125.393 120.500 -0.167 0.000 2.202 335 R HA 0.426 4.768 4.340 0.002 0.000 0.334 335 R C -1.136 175.089 176.300 -0.125 0.000 1.036 335 R CA -0.232 55.793 56.100 -0.124 0.000 0.878 335 R CB -0.095 30.154 30.300 -0.086 0.000 1.067 335 R HN 0.605 nan 8.270 nan 0.000 0.457 336 I N 3.044 123.547 120.570 -0.111 0.000 2.582 336 I HA 0.347 4.518 4.170 0.002 0.000 0.292 336 I C -0.325 175.762 176.117 -0.050 0.000 1.066 336 I CA -1.089 60.166 61.300 -0.075 0.000 1.053 336 I CB 2.407 40.363 38.000 -0.073 0.000 1.241 336 I HN 0.349 nan 8.210 nan 0.000 0.421 337 E N 6.170 126.361 120.200 -0.015 0.000 2.081 337 E HA 0.425 4.777 4.350 0.002 0.000 0.281 337 E C -1.047 175.562 176.600 0.015 0.000 0.986 337 E CA -0.713 55.684 56.400 -0.004 0.000 0.796 337 E CB 1.705 31.411 29.700 0.009 0.000 1.085 337 E HN 0.238 nan 8.360 nan 0.000 0.398 338 L N 1.979 123.187 121.223 -0.026 0.000 2.322 338 L HA 0.320 4.661 4.340 0.002 0.000 0.281 338 L C 0.682 177.567 176.870 0.026 0.000 1.014 338 L CA -0.691 54.113 54.840 -0.059 0.000 0.815 338 L CB 1.309 43.195 42.059 -0.287 0.000 1.247 338 L HN 0.267 nan 8.230 nan 0.000 0.421 339 S N 1.037 116.783 115.700 0.077 0.000 2.600 339 S HA 0.170 4.641 4.470 0.002 0.000 0.265 339 S C -0.253 174.420 174.600 0.122 0.000 1.325 339 S CA -0.632 57.621 58.200 0.088 0.000 1.002 339 S CB 0.413 63.662 63.200 0.081 0.000 0.921 339 S HN 0.487 nan 8.310 nan 0.000 0.554 340 D N 0.978 121.429 120.400 0.084 0.000 2.472 340 D HA 0.493 5.134 4.640 0.002 0.000 0.237 340 D C 0.612 176.936 176.300 0.040 0.000 1.141 340 D CA 1.100 55.152 54.000 0.086 0.000 0.875 340 D CB 0.494 41.327 40.800 0.056 0.000 1.192 340 D HN 0.735 nan 8.370 nan 0.000 0.450 341 G N 0.401 109.222 108.800 0.036 0.000 2.341 341 G HA2 0.253 4.214 3.960 0.002 0.000 0.293 341 G HA3 0.253 4.214 3.960 0.002 0.000 0.293 341 G C -1.201 173.577 174.900 -0.203 0.000 1.298 341 G CA -0.794 44.203 45.100 -0.171 0.000 0.868 341 G HN 0.369 nan 8.290 nan 0.000 0.540 342 T N 0.696 115.012 114.554 -0.397 0.000 2.794 342 T HA 0.695 5.046 4.350 0.002 0.000 0.280 342 T C -1.242 173.090 174.700 -0.614 0.000 0.987 342 T CA 0.137 62.031 62.100 -0.343 0.000 0.993 342 T CB 0.828 69.565 68.868 -0.219 0.000 0.939 342 T HN 0.388 nan 8.240 nan 0.000 0.449 343 Y N 0.493 120.435 120.300 -0.597 0.000 2.536 343 Y HA 0.564 5.115 4.550 0.001 0.000 0.347 343 Y C 0.537 176.167 175.900 -0.451 0.000 1.000 343 Y CA -0.980 56.758 58.100 -0.602 0.000 1.051 343 Y CB 2.227 40.141 38.460 -0.909 0.000 1.259 343 Y HN 0.449 nan 8.280 nan 0.000 0.468 344 T N 3.279 117.833 114.554 -0.001 0.000 2.812 344 T HA 0.425 4.776 4.350 0.002 0.000 0.282 344 T C -1.577 173.241 174.700 0.197 0.000 0.990 344 T CA -0.510 61.645 62.100 0.093 0.000 0.960 344 T CB 1.013 69.918 68.868 0.062 0.000 0.948 344 T HN 0.365 nan 8.240 nan 0.000 0.438 345 L N 4.322 125.694 121.223 0.248 0.000 2.265 345 L HA 0.617 4.958 4.340 0.002 0.000 0.289 345 L C -0.250 176.700 176.870 0.133 0.000 1.033 345 L CA 0.207 55.185 54.840 0.230 0.000 0.814 345 L CB 0.737 42.967 42.059 0.284 0.000 1.203 345 L HN 0.642 nan 8.230 nan 0.000 0.423 346 T N 3.324 117.927 114.554 0.082 0.000 2.885 346 T HA 0.387 4.739 4.350 0.002 0.000 0.285 346 T C -0.669 174.030 174.700 -0.003 0.000 1.019 346 T CA -0.559 61.567 62.100 0.043 0.000 1.010 346 T CB 1.624 70.514 68.868 0.038 0.000 1.022 346 T HN 0.577 nan 8.240 nan 0.000 0.466 347 E N 2.167 122.365 120.200 -0.003 0.000 2.035 347 E HA 0.310 4.661 4.350 0.002 0.000 0.271 347 E C 0.543 177.129 176.600 -0.023 0.000 0.953 347 E CA -0.345 56.038 56.400 -0.028 0.000 0.777 347 E CB 0.212 29.905 29.700 -0.011 0.000 1.104 347 E HN 0.556 nan 8.360 nan 0.000 0.408 348 L N 3.464 124.662 121.223 -0.042 0.000 2.109 348 L HA -0.010 4.331 4.340 0.002 0.000 0.207 348 L C 0.458 177.317 176.870 -0.019 0.000 1.086 348 L CA 0.694 55.517 54.840 -0.027 0.000 0.760 348 L CB -0.562 41.475 42.059 -0.037 0.000 0.910 348 L HN 0.553 nan 8.230 nan 0.000 0.437 349 N N -2.104 116.580 118.700 -0.026 0.000 2.710 349 N HA 0.299 5.040 4.740 0.002 0.000 0.257 349 N C -0.880 174.624 175.510 -0.010 0.000 1.327 349 N CA -0.590 52.455 53.050 -0.009 0.000 0.861 349 N CB 1.266 39.750 38.487 -0.005 0.000 1.532 349 N HN -0.057 nan 8.380 nan 0.000 0.499 350 S N -0.813 114.896 115.700 0.016 0.000 2.681 350 S HA 0.758 5.229 4.470 0.002 0.000 0.299 350 S C -2.642 171.991 174.600 0.053 0.000 1.113 350 S CA -1.111 57.107 58.200 0.030 0.000 1.013 350 S CB 1.329 64.575 63.200 0.076 0.000 1.076 350 S HN 0.627 nan 8.310 nan 0.000 0.534 351 P HA 0.292 nan 4.420 nan 0.000 0.275 351 P C -0.314 177.096 177.300 0.183 0.000 1.228 351 P CA -0.264 62.894 63.100 0.097 0.000 0.786 351 P CB 0.300 32.038 31.700 0.063 0.000 0.927 352 A N 1.795 124.685 122.820 0.116 0.000 2.592 352 A HA 0.301 4.623 4.320 0.002 0.000 0.250 352 A C 1.492 179.132 177.584 0.094 0.000 1.017 352 A CA 1.192 53.280 52.037 0.084 0.000 0.794 352 A CB -1.613 17.416 19.000 0.048 0.000 0.917 352 A HN 0.949 nan 8.150 nan 0.000 0.515 353 G N 1.636 110.442 108.800 0.010 0.000 2.424 353 G HA2 -0.204 3.758 3.960 0.002 0.000 0.207 353 G HA3 -0.204 3.758 3.960 0.002 0.000 0.207 353 G C 0.177 174.930 174.900 -0.244 0.000 1.061 353 G CA 0.190 45.191 45.100 -0.166 0.000 0.657 353 G HN 0.842 nan 8.290 nan 0.000 0.508 354 Y N 1.795 122.096 120.300 0.001 0.000 2.392 354 Y HA 0.684 5.235 4.550 0.001 0.000 0.323 354 Y C 1.060 176.963 175.900 0.004 0.000 1.291 354 Y CA 0.013 58.115 58.100 0.004 0.000 1.345 354 Y CB 1.368 39.832 38.460 0.008 0.000 1.320 354 Y HN 0.173 nan 8.280 nan 0.000 0.518 355 S N 0.757 116.563 115.700 0.177 0.000 2.651 355 S HA 0.461 4.932 4.470 0.002 0.000 0.291 355 S C -0.401 174.259 174.600 0.099 0.000 1.141 355 S CA -0.834 57.426 58.200 0.101 0.000 1.027 355 S CB 0.766 64.008 63.200 0.071 0.000 1.043 355 S HN 0.381 nan 8.310 nan 0.000 0.530 356 I N 2.336 122.944 120.570 0.062 0.000 2.598 356 I HA 0.129 4.300 4.170 0.002 0.000 0.284 356 I C 0.782 176.927 176.117 0.047 0.000 1.140 356 I CA -0.138 61.190 61.300 0.046 0.000 1.420 356 I CB 0.327 38.345 38.000 0.030 0.000 1.387 356 I HN 0.678 nan 8.210 nan 0.000 0.553 357 A N 5.940 128.788 122.820 0.047 0.000 2.271 357 A HA 0.325 4.646 4.320 0.002 0.000 0.288 357 A C -0.013 177.598 177.584 0.045 0.000 1.094 357 A CA -0.491 51.576 52.037 0.051 0.000 0.828 357 A CB 0.486 19.520 19.000 0.057 0.000 1.091 357 A HN 0.697 nan 8.150 nan 0.000 0.493 358 E N 0.707 120.935 120.200 0.048 0.000 2.384 358 E HA 0.312 4.663 4.350 0.002 0.000 0.266 358 E C -2.300 174.334 176.600 0.057 0.000 1.012 358 E CA -1.112 55.315 56.400 0.045 0.000 0.901 358 E CB 0.182 29.907 29.700 0.043 0.000 0.967 358 E HN 0.319 nan 8.360 nan 0.000 0.435 359 P HA -0.068 nan 4.420 nan 0.000 0.261 359 P C -0.746 176.610 177.300 0.093 0.000 1.173 359 P CA 0.496 63.639 63.100 0.073 0.000 0.760 359 P CB 0.301 32.039 31.700 0.064 0.000 0.783 360 I N 3.498 124.145 120.570 0.127 0.000 2.321 360 I HA 0.162 4.333 4.170 0.002 0.000 0.291 360 I C 0.599 176.851 176.117 0.225 0.000 0.998 360 I CA 0.065 61.464 61.300 0.164 0.000 1.227 360 I CB 1.100 39.206 38.000 0.178 0.000 1.368 360 I HN 0.205 nan 8.210 nan 0.000 0.466 361 T N 7.713 122.383 114.554 0.194 0.000 2.867 361 T HA 0.675 5.027 4.350 0.002 0.000 0.282 361 T C -0.363 174.512 174.700 0.292 0.000 1.000 361 T CA -0.270 61.934 62.100 0.174 0.000 1.042 361 T CB 1.090 70.009 68.868 0.085 0.000 0.973 361 T HN 0.443 nan 8.240 nan 0.000 0.465 362 F N -0.473 119.547 119.950 0.117 0.000 2.685 362 F HA 0.814 5.342 4.527 0.001 0.000 0.315 362 F C -1.118 174.782 175.800 0.168 0.000 1.126 362 F CA -1.415 56.663 58.000 0.130 0.000 0.950 362 F CB 1.812 40.878 39.000 0.110 0.000 1.360 362 F HN 0.362 nan 8.300 nan 0.000 0.469 363 K N 1.748 122.356 120.400 0.348 0.000 2.443 363 K HA 0.681 5.002 4.320 0.002 0.000 0.252 363 K C -2.138 174.699 176.600 0.396 0.000 0.933 363 K CA -0.822 55.611 56.287 0.242 0.000 0.792 363 K CB 2.502 35.115 32.500 0.189 0.000 1.185 363 K HN 0.705 nan 8.250 nan 0.000 0.425 364 V N 3.890 123.996 119.914 0.319 0.000 2.350 364 V HA 0.305 4.426 4.120 0.002 0.000 0.276 364 V C -0.435 175.794 176.094 0.226 0.000 1.028 364 V CA -0.454 62.013 62.300 0.278 0.000 0.860 364 V CB 1.166 33.128 31.823 0.231 0.000 0.990 364 V HN 0.779 nan 8.190 nan 0.000 0.453 365 E N 4.266 124.630 120.200 0.272 0.000 2.241 365 E HA 0.585 4.936 4.350 0.002 0.000 0.263 365 E C 0.219 176.935 176.600 0.194 0.000 0.882 365 E CA -0.124 56.406 56.400 0.216 0.000 0.769 365 E CB 1.666 31.491 29.700 0.207 0.000 1.185 365 E HN 1.001 nan 8.360 nan 0.000 0.415 366 A N 3.303 126.192 122.820 0.116 0.000 2.783 366 A HA -0.213 4.109 4.320 0.002 0.000 0.292 366 A C 1.182 178.810 177.584 0.073 0.000 1.495 366 A CA 1.655 53.744 52.037 0.087 0.000 0.787 366 A CB -2.357 16.697 19.000 0.090 0.000 1.017 366 A HN 1.666 nan 8.150 nan 0.000 0.516 367 G N -2.164 106.674 108.800 0.064 0.000 2.199 367 G HA2 -0.275 3.686 3.960 0.002 0.000 0.254 367 G HA3 -0.275 3.686 3.960 0.002 0.000 0.254 367 G C 0.146 175.053 174.900 0.011 0.000 0.982 367 G CA 1.080 46.200 45.100 0.034 0.000 0.632 367 G HN 1.251 nan 8.290 nan 0.000 0.529 368 K N -0.173 120.238 120.400 0.019 0.000 2.185 368 K HA 0.753 5.074 4.320 0.002 0.000 0.240 368 K C -0.580 175.938 176.600 -0.138 0.000 0.983 368 K CA -0.834 55.388 56.287 -0.107 0.000 0.873 368 K CB 2.884 35.279 32.500 -0.176 0.000 1.118 368 K HN 0.062 nan 8.250 nan 0.000 0.441 369 V N 1.939 121.668 119.914 -0.308 0.000 2.604 369 V HA 0.422 4.543 4.120 0.002 0.000 0.305 369 V C -1.386 174.490 176.094 -0.364 0.000 1.043 369 V CA -0.825 61.385 62.300 -0.150 0.000 0.888 369 V CB 1.045 32.824 31.823 -0.075 0.000 0.995 369 V HN 0.612 nan 8.190 nan 0.000 0.429 370 Y N 0.936 121.315 120.300 0.131 0.000 2.512 370 Y HA 0.622 5.173 4.550 0.002 0.000 0.348 370 Y C 0.554 176.540 175.900 0.145 0.000 0.990 370 Y CA -0.954 57.209 58.100 0.105 0.000 1.033 370 Y CB 2.272 40.782 38.460 0.083 0.000 1.259 370 Y HN 0.675 nan 8.280 nan 0.000 0.461 371 T N 2.264 116.966 114.554 0.248 0.000 2.907 371 T HA 0.861 5.213 4.350 0.002 0.000 0.284 371 T C -0.389 174.407 174.700 0.161 0.000 1.004 371 T CA -0.509 61.709 62.100 0.195 0.000 1.063 371 T CB 1.026 69.966 68.868 0.119 0.000 0.992 371 T HN 0.521 nan 8.240 nan 0.000 0.483 378 I N -2.017 118.640 120.570 0.144 0.000 3.279 378 I HA 0.672 4.843 4.170 0.002 0.000 0.315 378 I C -0.221 176.053 176.117 0.261 0.000 1.187 378 I CA -1.283 60.120 61.300 0.172 0.000 0.953 378 I CB 1.786 39.839 38.000 0.088 0.000 1.279 378 I HN 0.319 nan 8.210 nan 0.000 0.465 379 E N 1.700 122.011 120.200 0.184 0.000 2.344 379 E HA 0.067 4.418 4.350 0.002 0.000 0.270 379 E C -0.345 176.242 176.600 -0.023 0.000 1.021 379 E CA -0.251 56.166 56.400 0.028 0.000 0.887 379 E CB 0.441 30.135 29.700 -0.009 0.000 0.997 379 E HN 0.600 nan 8.360 nan 0.000 0.429 380 N N 5.696 124.340 118.700 -0.093 0.000 2.386 380 N HA -0.056 4.685 4.740 0.002 0.000 0.273 380 N C -1.824 173.652 175.510 -0.058 0.000 1.331 380 N CA -1.014 51.996 53.050 -0.066 0.000 0.891 380 N CB 0.799 39.221 38.487 -0.108 0.000 1.139 380 N HN 0.310 nan 8.380 nan 0.000 0.487 381 P HA 0.009 nan 4.420 nan 0.000 0.245 381 P C -0.956 176.316 177.300 -0.047 0.000 1.206 381 P CA 0.450 63.526 63.100 -0.041 0.000 0.781 381 P CB 0.055 31.732 31.700 -0.039 0.000 0.994 382 N N 1.183 119.851 118.700 -0.054 0.000 2.558 382 N HA 0.186 4.927 4.740 0.002 0.000 0.233 382 N C -0.307 175.168 175.510 -0.059 0.000 1.038 382 N CA -0.274 52.743 53.050 -0.056 0.000 0.934 382 N CB 0.594 39.052 38.487 -0.048 0.000 1.175 382 N HN -0.078 nan 8.380 nan 0.000 0.512 383 K N 2.325 122.693 120.400 -0.053 0.000 2.450 383 K HA 0.361 4.683 4.320 0.002 0.000 0.257 383 K C -0.667 175.870 176.600 -0.105 0.000 0.953 383 K CA -0.442 55.804 56.287 -0.068 0.000 0.844 383 K CB 1.882 34.361 32.500 -0.035 0.000 1.103 383 K HN 0.511 nan 8.250 nan 0.000 0.429 384 E N 2.113 122.245 120.200 -0.113 0.000 2.433 384 E HA 0.398 4.749 4.350 0.002 0.000 0.273 384 E C -0.208 176.315 176.600 -0.129 0.000 0.950 384 E CA -1.034 55.289 56.400 -0.128 0.000 0.796 384 E CB 2.004 31.670 29.700 -0.056 0.000 1.330 384 E HN 0.481 nan 8.360 nan 0.000 0.455 385 I N -1.331 119.168 120.570 -0.117 0.000 2.662 385 I HA 0.152 4.323 4.170 0.002 0.000 0.291 385 I C 1.086 177.170 176.117 -0.055 0.000 1.046 385 I CA -0.778 60.478 61.300 -0.073 0.000 1.361 385 I CB 0.684 38.675 38.000 -0.015 0.000 1.429 385 I HN 0.290 nan 8.210 nan 0.000 0.558 386 V N 2.164 122.052 119.914 -0.043 0.000 2.295 386 V HA -0.163 3.958 4.120 0.002 0.000 0.246 386 V C 1.383 177.459 176.094 -0.031 0.000 1.049 386 V CA 1.701 63.978 62.300 -0.039 0.000 1.024 386 V CB -0.784 31.019 31.823 -0.032 0.000 0.648 386 V HN 0.855 nan 8.190 nan 0.000 0.447 387 E N 1.988 122.178 120.200 -0.017 0.000 1.993 387 E HA 0.208 4.559 4.350 0.002 0.000 0.271 387 E C -2.422 174.169 176.600 -0.015 0.000 1.008 387 E CA -2.261 54.136 56.400 -0.005 0.000 0.814 387 E CB 1.203 30.911 29.700 0.013 0.000 1.098 387 E HN 0.353 nan 8.360 nan 0.000 0.407 388 P HA -0.068 nan 4.420 nan 0.000 0.272 388 P C -0.737 176.496 177.300 -0.111 0.000 1.230 388 P CA 0.010 62.977 63.100 -0.222 0.000 0.788 388 P CB 0.334 31.805 31.700 -0.382 0.000 0.949 389 Y N -0.910 119.448 120.300 0.096 0.000 3.305 389 Y HA -0.211 4.340 4.550 0.001 0.000 0.212 389 Y C 1.202 177.136 175.900 0.058 0.000 1.248 389 Y CA 1.095 59.232 58.100 0.062 0.000 1.359 389 Y CB -3.150 35.318 38.460 0.014 0.000 1.407 389 Y HN 0.474 nan 8.280 nan 0.000 0.572 390 S N -3.314 112.477 115.700 0.151 0.000 2.603 390 S HA 0.478 4.949 4.470 0.002 0.000 0.232 390 S C 0.072 174.748 174.600 0.127 0.000 1.016 390 S CA 0.084 58.355 58.200 0.117 0.000 0.976 390 S CB 0.436 63.683 63.200 0.078 0.000 0.921 390 S HN 0.089 nan 8.310 nan 0.000 0.516 391 V N 2.632 122.656 119.914 0.185 0.000 2.427 391 V HA 0.382 4.503 4.120 0.002 0.000 0.286 391 V C -0.117 176.094 176.094 0.196 0.000 1.034 391 V CA -0.673 61.732 62.300 0.175 0.000 0.893 391 V CB 1.436 33.405 31.823 0.243 0.000 0.982 391 V HN 0.415 nan 8.190 nan 0.000 0.452 392 E N 3.001 123.269 120.200 0.113 0.000 2.316 392 E HA 0.581 4.932 4.350 0.002 0.000 0.275 392 E C -0.139 176.475 176.600 0.022 0.000 1.029 392 E CA -0.079 56.396 56.400 0.126 0.000 0.871 392 E CB 1.325 31.086 29.700 0.102 0.000 1.022 392 E HN 0.832 nan 8.360 nan 0.000 0.418 393 A N 3.259 126.082 122.820 0.006 0.000 2.469 393 A HA 0.750 5.071 4.320 0.002 0.000 0.299 393 A C -1.558 176.068 177.584 0.071 0.000 1.098 393 A CA -0.686 51.194 52.037 -0.262 0.000 0.737 393 A CB 0.932 19.373 19.000 -0.932 0.000 1.312 393 A HN 0.639 nan 8.150 nan 0.000 0.414 394 Y N -0.808 119.479 120.300 -0.021 0.000 2.624 394 Y HA 0.702 5.253 4.550 0.002 0.000 0.334 394 Y C -1.025 175.008 175.900 0.221 0.000 1.155 394 Y CA -1.394 56.772 58.100 0.110 0.000 1.046 394 Y CB 1.077 39.605 38.460 0.114 0.000 1.316 394 Y HN 0.624 nan 8.280 nan 0.000 0.457 395 N N 1.553 120.526 118.700 0.455 0.000 2.425 395 N HA 0.181 4.923 4.740 0.002 0.000 0.268 395 N C -1.652 174.212 175.510 0.590 0.000 0.991 395 N CA -0.370 52.982 53.050 0.502 0.000 0.931 395 N CB 1.217 39.999 38.487 0.492 0.000 1.130 395 N HN 0.777 nan 8.380 nan 0.000 0.493 396 D N 3.832 124.603 120.400 0.618 0.000 2.374 396 D HA 0.033 4.674 4.640 0.002 0.000 0.240 396 D C 0.313 176.872 176.300 0.432 0.000 1.229 396 D CA -0.210 54.127 54.000 0.563 0.000 0.895 396 D CB -0.140 41.006 40.800 0.578 0.000 1.046 396 D HN 0.569 nan 8.370 nan 0.000 0.498 397 F N 2.798 122.889 119.950 0.235 0.000 2.407 397 F HA -0.033 4.495 4.527 0.002 0.000 0.299 397 F C 1.877 177.775 175.800 0.164 0.000 1.097 397 F CA 0.815 58.926 58.000 0.185 0.000 1.422 397 F CB 0.637 39.722 39.000 0.141 0.000 1.067 397 F HN 0.366 nan 8.300 nan 0.000 0.539 398 E N 0.225 120.575 120.200 0.249 0.000 2.307 398 E HA -0.062 4.289 4.350 0.002 0.000 0.195 398 E C 0.498 177.158 176.600 0.099 0.000 0.975 398 E CA 0.033 56.532 56.400 0.164 0.000 0.878 398 E CB -0.278 29.506 29.700 0.142 0.000 0.845 398 E HN 0.477 nan 8.360 nan 0.000 0.488 399 E N 0.499 120.717 120.200 0.030 0.000 2.452 399 E HA -0.019 4.332 4.350 0.002 0.000 0.261 399 E C -1.120 175.425 176.600 -0.091 0.000 0.987 399 E CA 0.112 56.411 56.400 -0.167 0.000 0.926 399 E CB 0.297 29.707 29.700 -0.482 0.000 0.934 399 E HN -0.180 nan 8.360 nan 0.000 0.452 400 F N 3.377 123.216 119.950 -0.184 0.000 2.561 400 F HA 0.487 5.015 4.527 0.002 0.000 0.313 400 F C -1.120 174.710 175.800 0.050 0.000 1.126 400 F CA -0.410 57.595 58.000 0.007 0.000 0.918 400 F CB 2.179 41.181 39.000 0.003 0.000 1.199 400 F HN 0.353 nan 8.300 nan 0.000 0.444 401 S N 4.728 120.427 115.700 -0.002 0.000 2.586 401 S HA 0.541 5.012 4.470 0.002 0.000 0.296 401 S C -1.436 173.147 174.600 -0.029 0.000 1.120 401 S CA -0.606 57.676 58.200 0.138 0.000 0.927 401 S CB 0.746 64.079 63.200 0.222 0.000 1.114 401 S HN 1.051 nan 8.310 nan 0.000 0.453 402 V N 4.656 124.559 119.914 -0.018 0.000 2.904 402 V HA 0.606 4.727 4.120 0.002 0.000 0.305 402 V C 1.104 177.169 176.094 -0.049 0.000 1.067 402 V CA -0.380 61.880 62.300 -0.067 0.000 1.044 402 V CB 0.888 32.719 31.823 0.013 0.000 1.050 402 V HN 0.930 nan 8.190 nan 0.000 0.475 403 L N 1.523 122.711 121.223 -0.059 0.000 2.084 403 L HA 0.069 4.411 4.340 0.002 0.000 0.202 403 L C 2.103 178.958 176.870 -0.024 0.000 1.074 403 L CA 1.735 56.540 54.840 -0.058 0.000 0.757 403 L CB -0.341 41.694 42.059 -0.041 0.000 0.918 403 L HN 0.989 nan 8.230 nan 0.000 0.444 404 T N -3.162 111.387 114.554 -0.009 0.000 3.469 404 T HA -0.021 4.330 4.350 0.002 0.000 0.242 404 T C 1.447 176.159 174.700 0.020 0.000 0.994 404 T CA 0.735 62.839 62.100 0.008 0.000 1.152 404 T CB 0.176 69.051 68.868 0.011 0.000 1.205 404 T HN 0.287 nan 8.240 nan 0.000 0.372 405 T N -0.302 114.263 114.554 0.018 0.000 2.990 405 T HA 0.308 4.659 4.350 0.002 0.000 0.250 405 T C 0.464 175.188 174.700 0.039 0.000 1.041 405 T CA -0.112 62.008 62.100 0.034 0.000 1.010 405 T CB 0.331 69.216 68.868 0.028 0.000 1.003 405 T HN 0.061 nan 8.240 nan 0.000 0.499 406 Q N 1.679 121.476 119.800 -0.005 0.000 2.377 406 Q HA 0.416 4.757 4.340 0.002 0.000 0.271 406 Q C -0.943 174.951 176.000 -0.177 0.000 1.077 406 Q CA -0.849 54.923 55.803 -0.051 0.000 0.820 406 Q CB 1.842 30.542 28.738 -0.063 0.000 1.347 406 Q HN 0.204 nan 8.270 nan 0.000 0.444 407 N N 0.998 119.477 118.700 -0.369 0.000 2.353 407 N HA -0.155 4.586 4.740 0.002 0.000 0.248 407 N C 0.478 175.785 175.510 -0.339 0.000 1.240 407 N CA 0.550 53.207 53.050 -0.656 0.000 0.862 407 N CB 0.348 38.338 38.487 -0.828 0.000 1.086 407 N HN 0.595 nan 8.380 nan 0.000 0.453 408 Y N 4.482 124.520 120.300 -0.437 0.000 2.109 408 Y HA -0.065 4.486 4.550 0.002 0.000 0.285 408 Y C 1.678 177.220 175.900 -0.596 0.000 1.131 408 Y CA 2.719 60.513 58.100 -0.511 0.000 1.121 408 Y CB -0.658 37.439 38.460 -0.605 0.000 0.987 408 Y HN 0.726 nan 8.280 nan 0.000 0.495 409 A N -0.524 121.790 122.820 -0.843 0.000 3.080 409 A HA -0.265 4.056 4.320 0.002 0.000 0.254 409 A C 0.845 177.923 177.584 -0.843 0.000 1.277 409 A CA 1.261 52.913 52.037 -0.642 0.000 1.065 409 A CB -2.305 16.431 19.000 -0.441 0.000 1.160 409 A HN 0.530 nan 8.150 nan 0.000 0.886 410 K N -0.310 119.156 120.400 -1.556 0.000 3.205 410 K HA 0.407 4.728 4.320 0.002 0.000 0.202 410 K C -0.889 174.704 176.600 -1.679 0.000 1.160 410 K CA -0.317 55.011 56.287 -1.599 0.000 0.995 410 K CB 0.105 31.686 32.500 -1.531 0.000 1.041 410 K HN 0.339 nan 8.250 nan 0.000 0.507 411 F N 1.676 121.176 119.950 -0.749 0.000 2.567 411 F HA 0.182 4.711 4.527 0.002 0.000 0.352 411 F C -0.079 175.408 175.800 -0.523 0.000 1.229 411 F CA -0.656 57.044 58.000 -0.500 0.000 1.228 411 F CB -0.318 38.617 39.000 -0.109 0.000 1.568 411 F HN 0.115 nan 8.300 nan 0.000 0.634 412 Y N 1.507 121.559 120.300 -0.414 0.000 2.308 412 Y HA 0.495 5.046 4.550 0.002 0.000 0.329 412 Y C -0.343 175.055 175.900 -0.836 0.000 1.111 412 Y CA -1.712 56.113 58.100 -0.457 0.000 1.179 412 Y CB 0.380 38.653 38.460 -0.312 0.000 1.201 412 Y HN 0.319 nan 8.280 nan 0.000 0.483 413 Y N 0.006 120.055 120.300 -0.418 0.000 2.581 413 Y HA 0.797 5.348 4.550 0.002 0.000 0.345 413 Y C -0.341 175.140 175.900 -0.698 0.000 1.036 413 Y CA -1.619 56.125 58.100 -0.593 0.000 1.042 413 Y CB 1.820 39.816 38.460 -0.773 0.000 1.289 413 Y HN 0.622 nan 8.280 nan 0.000 0.471 414 A N 1.225 123.789 122.820 -0.426 0.000 2.401 414 A HA 0.737 5.058 4.320 0.002 0.000 0.310 414 A C -1.316 176.073 177.584 -0.325 0.000 1.075 414 A CA -1.158 50.504 52.037 -0.625 0.000 0.746 414 A CB 1.198 19.385 19.000 -1.355 0.000 1.277 414 A HN 0.715 nan 8.150 nan 0.000 0.425 415 K N 2.298 122.565 120.400 -0.222 0.000 2.262 415 K HA 0.222 4.544 4.320 0.002 0.000 0.282 415 K C -0.348 176.173 176.600 -0.132 0.000 1.066 415 K CA -0.596 55.641 56.287 -0.085 0.000 0.901 415 K CB 0.636 33.142 32.500 0.011 0.000 1.089 415 K HN 0.694 nan 8.250 nan 0.000 0.476 416 N N 2.141 120.753 118.700 -0.148 0.000 2.326 416 N HA -0.058 4.683 4.740 0.002 0.000 0.239 416 N C 1.068 176.487 175.510 -0.153 0.000 1.301 416 N CA 0.076 52.975 53.050 -0.251 0.000 0.909 416 N CB 0.567 38.870 38.487 -0.307 0.000 1.156 416 N HN 0.472 nan 8.380 nan 0.000 0.462 417 K N 0.667 120.970 120.400 -0.161 0.000 2.113 417 K HA -0.191 4.131 4.320 0.002 0.000 0.208 417 K C 0.788 177.364 176.600 -0.040 0.000 1.047 417 K CA 1.366 57.614 56.287 -0.064 0.000 0.928 417 K CB -0.091 32.386 32.500 -0.038 0.000 0.716 417 K HN 0.565 nan 8.250 nan 0.000 0.446 418 N N -0.629 118.046 118.700 -0.041 0.000 2.362 418 N HA -0.004 4.737 4.740 0.002 0.000 0.204 418 N C 0.875 176.375 175.510 -0.016 0.000 1.166 418 N CA 0.995 54.036 53.050 -0.016 0.000 0.831 418 N CB 0.381 38.869 38.487 0.002 0.000 1.008 418 N HN 0.339 nan 8.380 nan 0.000 0.472 419 G N -0.022 108.763 108.800 -0.025 0.000 2.212 419 G HA2 -0.353 3.608 3.960 0.002 0.000 0.266 419 G HA3 -0.353 3.608 3.960 0.002 0.000 0.266 419 G C 0.254 175.145 174.900 -0.015 0.000 0.978 419 G CA 0.658 45.746 45.100 -0.019 0.000 0.632 419 G HN 0.855 nan 8.290 nan 0.000 0.537 420 S N -0.453 115.240 115.700 -0.012 0.000 2.596 420 S HA 0.629 5.100 4.470 0.002 0.000 0.260 420 S C 0.266 174.865 174.600 -0.003 0.000 1.336 420 S CA 0.574 58.772 58.200 -0.003 0.000 0.993 420 S CB 1.713 64.923 63.200 0.017 0.000 0.923 420 S HN 0.831 nan 8.310 nan 0.000 0.567 421 S N 1.438 117.141 115.700 0.005 0.000 2.498 421 S HA 0.374 4.845 4.470 0.002 0.000 0.317 421 S C -0.391 174.247 174.600 0.063 0.000 1.090 421 S CA -0.845 57.364 58.200 0.016 0.000 1.089 421 S CB 1.154 64.329 63.200 -0.043 0.000 0.997 421 S HN 0.779 nan 8.310 nan 0.000 0.470 422 Q N 2.095 121.921 119.800 0.043 0.000 2.241 422 Q HA 0.590 4.931 4.340 0.002 0.000 0.254 422 Q C -0.757 175.284 176.000 0.067 0.000 0.917 422 Q CA -0.801 55.050 55.803 0.081 0.000 0.919 422 Q CB 0.734 29.538 28.738 0.110 0.000 1.237 422 Q HN 0.349 nan 8.270 nan 0.000 0.434 423 V N 3.851 123.797 119.914 0.053 0.000 2.617 423 V HA 0.103 4.224 4.120 0.002 0.000 0.304 423 V C 0.477 176.442 176.094 -0.215 0.000 1.040 423 V CA 0.146 62.355 62.300 -0.152 0.000 1.149 423 V CB 0.227 31.953 31.823 -0.163 0.000 0.914 423 V HN 0.672 nan 8.190 nan 0.000 0.487 424 V N 3.459 123.157 119.914 -0.360 0.000 3.074 424 V HA 0.744 4.865 4.120 0.002 0.000 0.314 424 V C -1.312 174.567 176.094 -0.358 0.000 1.117 424 V CA -1.093 61.066 62.300 -0.235 0.000 1.014 424 V CB 2.099 33.815 31.823 -0.178 0.000 1.057 424 V HN 0.577 nan 8.190 nan 0.000 0.438 425 Y N 0.269 120.651 120.300 0.136 0.000 2.485 425 Y HA 0.653 5.204 4.550 0.002 0.000 0.345 425 Y C 0.502 176.533 175.900 0.217 0.000 0.998 425 Y CA -0.544 57.678 58.100 0.203 0.000 1.059 425 Y CB 1.671 40.229 38.460 0.163 0.000 1.234 425 Y HN 1.056 nan 8.280 nan 0.000 0.461 426 C N 3.278 122.825 119.300 0.411 0.000 2.662 426 C HA 0.131 4.592 4.460 0.002 0.000 0.420 426 C C 1.194 176.462 174.990 0.463 0.000 1.314 426 C CA 0.019 59.223 59.018 0.310 0.000 1.963 426 C CB -0.991 26.937 27.740 0.313 0.000 2.686 426 C HN 0.917 nan 8.230 nan 0.000 0.609 427 F N 3.255 123.376 119.950 0.286 0.000 2.678 427 F HA 0.366 4.894 4.527 0.002 0.000 0.305 427 F C 0.519 176.551 175.800 0.386 0.000 1.090 427 F CA -0.102 58.123 58.000 0.375 0.000 1.272 427 F CB -0.019 39.218 39.000 0.395 0.000 1.060 427 F HN 0.711 nan 8.300 nan 0.000 0.576 428 N N -0.222 118.709 118.700 0.385 0.000 2.607 428 N HA 0.352 5.093 4.740 0.002 0.000 0.271 428 N C 0.496 176.029 175.510 0.038 0.000 1.142 428 N CA 0.084 53.257 53.050 0.205 0.000 0.810 428 N CB 1.493 40.113 38.487 0.221 0.000 1.306 428 N HN 0.016 nan 8.380 nan 0.000 0.536 429 A N 0.989 123.680 122.820 -0.214 0.000 1.978 429 A HA -0.180 4.141 4.320 0.002 0.000 0.220 429 A C 1.361 178.662 177.584 -0.471 0.000 1.170 429 A CA 1.370 52.976 52.037 -0.719 0.000 0.636 429 A CB -0.041 18.257 19.000 -1.171 0.000 0.810 429 A HN 0.557 nan 8.150 nan 0.000 0.448 430 D N -0.861 119.436 120.400 -0.172 0.000 2.339 430 D HA 0.209 4.850 4.640 0.002 0.000 0.217 430 D C 0.619 176.900 176.300 -0.032 0.000 1.050 430 D CA 0.132 54.107 54.000 -0.042 0.000 0.856 430 D CB 0.160 40.965 40.800 0.009 0.000 0.922 430 D HN 0.382 nan 8.370 nan 0.000 0.518 431 L N 0.427 121.627 121.223 -0.038 0.000 2.448 431 L HA 0.289 4.630 4.340 0.002 0.000 0.258 431 L C 0.799 177.620 176.870 -0.082 0.000 1.104 431 L CA -0.770 54.051 54.840 -0.032 0.000 0.800 431 L CB 0.926 43.005 42.059 0.034 0.000 1.241 431 L HN -0.413 nan 8.230 nan 0.000 0.472 432 K N 0.347 120.643 120.400 -0.172 0.000 2.270 432 K HA 0.177 4.498 4.320 0.002 0.000 0.276 432 K C -0.004 176.514 176.600 -0.137 0.000 1.023 432 K CA -0.341 55.786 56.287 -0.267 0.000 0.955 432 K CB 1.079 33.152 32.500 -0.712 0.000 0.975 432 K HN 0.665 nan 8.250 nan 0.000 0.471 433 S N 3.085 118.725 115.700 -0.100 0.000 2.589 433 S HA 0.199 4.670 4.470 0.002 0.000 0.265 433 S C -2.117 172.521 174.600 0.064 0.000 1.342 433 S CA -1.271 56.830 58.200 -0.165 0.000 1.005 433 S CB 0.165 63.304 63.200 -0.102 0.000 0.909 433 S HN 0.379 nan 8.310 nan 0.000 0.555 434 P HA 0.249 nan 4.420 nan 0.000 0.270 434 P C -2.687 174.776 177.300 0.271 0.000 1.223 434 P CA -1.395 61.830 63.100 0.208 0.000 0.785 434 P CB -1.206 30.509 31.700 0.026 0.000 0.923 435 P HA -0.013 nan 4.420 nan 0.000 0.262 435 P C -0.300 177.156 177.300 0.259 0.000 1.182 435 P CA 0.672 63.928 63.100 0.260 0.000 0.761 435 P CB -0.001 31.807 31.700 0.181 0.000 0.795 436 D N 1.008 121.539 120.400 0.218 0.000 2.488 436 D HA 0.085 4.726 4.640 0.002 0.000 0.238 436 D C 0.414 176.809 176.300 0.157 0.000 1.138 436 D CA 0.897 55.025 54.000 0.213 0.000 0.873 436 D CB 0.202 41.013 40.800 0.019 0.000 1.183 436 D HN 0.105 nan 8.370 nan 0.000 0.458 437 S N 0.950 116.776 115.700 0.209 0.000 2.532 437 S HA 0.218 4.690 4.470 0.002 0.000 0.299 437 S C 0.429 175.093 174.600 0.107 0.000 1.105 437 S CA -0.693 57.554 58.200 0.079 0.000 1.018 437 S CB 1.605 64.765 63.200 -0.067 0.000 1.021 437 S HN 0.301 nan 8.310 nan 0.000 0.483 438 E N 1.948 122.172 120.200 0.040 0.000 2.479 438 E HA 0.112 4.464 4.350 0.002 0.000 0.193 438 E C -0.220 176.398 176.600 0.031 0.000 1.049 438 E CA 0.478 56.917 56.400 0.065 0.000 0.870 438 E CB 0.282 29.995 29.700 0.023 0.000 0.944 438 E HN 0.719 nan 8.360 nan 0.000 0.492 439 D N -1.922 118.463 120.400 -0.025 0.000 2.819 439 D HA 0.208 4.849 4.640 0.002 0.000 0.326 439 D C 0.763 176.991 176.300 -0.119 0.000 1.408 439 D CA -0.003 53.962 54.000 -0.057 0.000 0.811 439 D CB 0.009 40.773 40.800 -0.061 0.000 1.148 439 D HN 0.076 nan 8.370 nan 0.000 0.457 440 G N -0.243 108.482 108.800 -0.124 0.000 2.168 440 G HA2 -0.026 3.935 3.960 0.002 0.000 0.257 440 G HA3 -0.026 3.935 3.960 0.002 0.000 0.257 440 G C 1.151 175.744 174.900 -0.510 0.000 0.997 440 G CA 0.441 45.426 45.100 -0.192 0.000 0.708 440 G HN 1.548 nan 8.290 nan 0.000 0.520 441 G N -1.339 107.003 108.800 -0.763 0.000 2.163 441 G HA2 -0.224 3.737 3.960 0.002 0.000 0.213 441 G HA3 -0.224 3.737 3.960 0.002 0.000 0.213 441 G C 1.053 175.653 174.900 -0.500 0.000 0.991 441 G CA 1.151 45.515 45.100 -1.225 0.000 0.653 441 G HN 0.828 nan 8.290 nan 0.000 0.518 442 K N 0.031 120.255 120.400 -0.294 0.000 2.007 442 K HA 0.094 4.415 4.320 0.002 0.000 0.206 442 K C 1.472 177.998 176.600 -0.123 0.000 1.047 442 K CA 1.635 57.825 56.287 -0.162 0.000 0.937 442 K CB -0.137 32.296 32.500 -0.111 0.000 0.718 442 K HN 0.641 nan 8.250 nan 0.000 0.438 443 T N -0.939 113.546 114.554 -0.116 0.000 2.887 443 T HA 0.645 4.996 4.350 0.002 0.000 0.288 443 T C -0.510 174.151 174.700 -0.065 0.000 1.021 443 T CA -0.991 61.067 62.100 -0.071 0.000 1.000 443 T CB 1.851 70.691 68.868 -0.046 0.000 1.034 443 T HN -0.207 nan 8.240 nan 0.000 0.467 444 M N 1.530 121.115 119.600 -0.025 0.000 2.644 444 M HA 0.493 4.974 4.480 0.002 0.000 0.304 444 M C -0.015 176.297 176.300 0.021 0.000 1.215 444 M CA -0.424 54.884 55.300 0.013 0.000 0.871 444 M CB 2.422 35.053 32.600 0.051 0.000 1.740 444 M HN 0.717 nan 8.290 nan 0.000 0.464 445 T N 4.138 118.716 114.554 0.039 0.000 2.752 445 T HA 0.393 4.744 4.350 0.002 0.000 0.295 445 T C -2.319 172.416 174.700 0.057 0.000 0.923 445 T CA -0.845 61.278 62.100 0.039 0.000 1.112 445 T CB -0.175 68.715 68.868 0.035 0.000 0.884 445 T HN 0.340 nan 8.240 nan 0.000 0.525 446 P HA 0.234 nan 4.420 nan 0.000 0.274 446 P C -0.324 177.027 177.300 0.086 0.000 1.237 446 P CA -0.535 62.588 63.100 0.039 0.000 0.793 446 P CB 0.698 32.413 31.700 0.025 0.000 0.977 447 D N 0.080 120.523 120.400 0.072 0.000 2.372 447 D HA 0.014 4.655 4.640 0.002 0.000 0.243 447 D C 0.857 177.254 176.300 0.162 0.000 1.121 447 D CA -0.186 53.909 54.000 0.158 0.000 0.898 447 D CB 0.186 41.073 40.800 0.146 0.000 1.202 447 D HN 0.307 nan 8.370 nan 0.000 0.428 448 F N 1.399 121.379 119.950 0.051 0.000 2.216 448 F HA -0.163 4.366 4.527 0.003 0.000 0.300 448 F C 2.102 177.914 175.800 0.019 0.000 1.085 448 F CA 1.730 59.746 58.000 0.028 0.000 1.326 448 F CB 0.246 39.261 39.000 0.025 0.000 1.027 448 F HN 0.543 nan 8.300 nan 0.000 0.497 449 T N -4.736 109.800 114.554 -0.031 0.000 3.034 449 T HA 0.004 4.355 4.350 0.002 0.000 0.248 449 T C 1.552 176.190 174.700 -0.104 0.000 1.040 449 T CA 0.839 62.859 62.100 -0.135 0.000 1.107 449 T CB -0.406 68.448 68.868 -0.022 0.000 0.932 449 T HN 0.259 nan 8.240 nan 0.000 0.474 450 T N -1.570 112.951 114.554 -0.054 0.000 3.044 450 T HA 0.573 4.924 4.350 0.002 0.000 0.260 450 T C 1.280 175.931 174.700 -0.082 0.000 1.019 450 T CA 0.511 62.568 62.100 -0.071 0.000 0.921 450 T CB -0.081 68.746 68.868 -0.067 0.000 1.053 450 T HN 1.058 nan 8.240 nan 0.000 0.533 451 G N 1.718 110.477 108.800 -0.068 0.000 2.568 451 G HA2 -0.164 3.797 3.960 0.002 0.000 0.222 451 G HA3 -0.164 3.797 3.960 0.002 0.000 0.222 451 G C -0.754 174.109 174.900 -0.062 0.000 1.321 451 G CA -0.555 44.510 45.100 -0.059 0.000 0.893 451 G HN 0.634 nan 8.290 nan 0.000 0.569 452 E N -0.787 119.381 120.200 -0.054 0.000 2.481 452 E HA 0.311 4.662 4.350 0.002 0.000 0.263 452 E C 0.100 176.627 176.600 -0.122 0.000 0.992 452 E CA 0.338 56.704 56.400 -0.057 0.000 0.938 452 E CB 0.912 30.595 29.700 -0.028 0.000 0.933 452 E HN 0.513 nan 8.360 nan 0.000 0.453 453 V N 4.191 124.004 119.914 -0.169 0.000 2.294 453 V HA 0.209 4.331 4.120 0.002 0.000 0.272 453 V C 0.028 175.982 176.094 -0.234 0.000 1.027 453 V CA -0.397 61.700 62.300 -0.340 0.000 0.823 453 V CB 0.503 31.936 31.823 -0.651 0.000 1.030 453 V HN 0.548 nan 8.190 nan 0.000 0.457 454 K N 3.227 123.506 120.400 -0.202 0.000 2.306 454 K HA 0.763 5.085 4.320 0.002 0.000 0.236 454 K C -1.536 175.005 176.600 -0.098 0.000 1.013 454 K CA -0.819 55.468 56.287 -0.001 0.000 0.857 454 K CB 2.199 34.754 32.500 0.093 0.000 1.214 454 K HN 0.443 nan 8.250 nan 0.000 0.449 455 Y N -0.523 119.876 120.300 0.165 0.000 2.524 455 Y HA 0.298 4.850 4.550 0.003 0.000 0.344 455 Y C 0.030 176.044 175.900 0.189 0.000 1.012 455 Y CA -0.874 57.362 58.100 0.227 0.000 1.068 455 Y CB 2.207 40.789 38.460 0.203 0.000 1.249 455 Y HN 0.374 nan 8.280 nan 0.000 0.468 456 T N 1.891 116.589 114.554 0.240 0.000 2.771 456 T HA 0.107 4.458 4.350 0.002 0.000 0.291 456 T C -0.671 174.131 174.700 0.170 0.000 0.954 456 T CA -0.455 61.665 62.100 0.033 0.000 1.045 456 T CB -0.222 68.504 68.868 -0.236 0.000 0.917 456 T HN 0.585 nan 8.240 nan 0.000 0.484 457 H N 4.867 123.950 119.070 0.021 0.000 2.646 457 H HA 0.587 5.144 4.556 0.002 0.000 0.325 457 H C -0.245 174.994 175.328 -0.147 0.000 1.075 457 H CA -0.761 55.196 56.048 -0.152 0.000 1.421 457 H CB 0.464 30.191 29.762 -0.058 0.000 1.461 457 H HN 0.641 nan 8.280 nan 0.000 0.525 458 I N 1.497 121.968 120.570 -0.165 0.000 2.994 458 I HA 0.605 4.776 4.170 0.002 0.000 0.306 458 I C -1.038 175.048 176.117 -0.051 0.000 1.195 458 I CA -1.339 59.860 61.300 -0.169 0.000 1.001 458 I CB 1.995 39.949 38.000 -0.077 0.000 1.244 458 I HN 0.637 nan 8.210 nan 0.000 0.437 459 A N 2.432 125.263 122.820 0.018 0.000 2.491 459 A HA 0.475 4.796 4.320 0.002 0.000 0.261 459 A C 0.830 178.401 177.584 -0.022 0.000 1.101 459 A CA 0.267 52.404 52.037 0.166 0.000 0.772 459 A CB -0.316 18.802 19.000 0.196 0.000 1.043 459 A HN 1.120 nan 8.150 nan 0.000 0.501 460 G N 3.343 112.108 108.800 -0.058 0.000 3.003 460 G HA2 0.378 4.339 3.960 0.002 0.000 0.266 460 G HA3 0.378 4.339 3.960 0.002 0.000 0.266 460 G C 0.385 175.154 174.900 -0.217 0.000 0.755 460 G CA -0.310 44.675 45.100 -0.193 0.000 2.061 460 G HN 0.774 nan 8.290 nan 0.000 0.599 461 R N 0.260 120.651 120.500 -0.183 0.000 2.832 461 R HA 0.440 4.781 4.340 0.002 0.000 0.271 461 R C -0.149 176.089 176.300 -0.103 0.000 0.996 461 R CA -0.948 55.074 56.100 -0.130 0.000 0.977 461 R CB 1.134 31.370 30.300 -0.106 0.000 1.168 461 R HN 0.166 nan 8.270 nan 0.000 0.482 462 D N 0.880 121.253 120.400 -0.046 0.000 2.723 462 D HA -0.155 4.486 4.640 0.002 0.000 0.236 462 D C 0.120 176.428 176.300 0.014 0.000 1.138 462 D CA 0.557 54.546 54.000 -0.018 0.000 0.676 462 D CB -0.548 40.213 40.800 -0.065 0.000 1.069 462 D HN 0.569 nan 8.370 nan 0.000 0.430 463 L N -0.735 120.548 121.223 0.100 0.000 2.395 463 L HA 0.038 4.379 4.340 0.002 0.000 0.218 463 L C 2.299 179.410 176.870 0.402 0.000 1.130 463 L CA 0.260 55.216 54.840 0.194 0.000 0.826 463 L CB -0.317 41.838 42.059 0.160 0.000 0.941 463 L HN 0.220 nan 8.230 nan 0.000 0.451 464 F N 2.240 122.253 119.950 0.105 0.000 2.091 464 F HA -0.339 4.189 4.527 0.002 0.000 0.299 464 F C 2.595 178.276 175.800 -0.199 0.000 1.103 464 F CA 1.984 59.822 58.000 -0.270 0.000 1.228 464 F CB 0.033 38.909 39.000 -0.206 0.000 0.984 464 F HN 0.063 nan 8.300 nan 0.000 0.477 465 K N -0.820 119.487 120.400 -0.156 0.000 2.360 465 K HA -0.220 4.101 4.320 0.002 0.000 0.201 465 K C 1.149 177.604 176.600 -0.242 0.000 1.046 465 K CA 1.775 57.897 56.287 -0.275 0.000 0.945 465 K CB -0.906 31.432 32.500 -0.271 0.000 0.750 465 K HN 0.389 nan 8.250 nan 0.000 0.464 466 Y N 2.640 123.006 120.300 0.110 0.000 2.529 466 Y HA 0.026 4.577 4.550 0.002 0.000 0.290 466 Y C 1.055 177.124 175.900 0.282 0.000 1.177 466 Y CA 0.279 58.546 58.100 0.278 0.000 1.305 466 Y CB -0.327 38.369 38.460 0.394 0.000 1.047 466 Y HN 0.144 nan 8.280 nan 0.000 0.522 467 T N -3.614 111.021 114.554 0.133 0.000 2.899 467 T HA 0.361 4.713 4.350 0.002 0.000 0.284 467 T C 1.051 175.700 174.700 -0.085 0.000 1.004 467 T CA -0.545 61.550 62.100 -0.009 0.000 1.043 467 T CB 1.940 70.614 68.868 -0.323 0.000 1.013 467 T HN -0.077 nan 8.240 nan 0.000 0.518 468 V N 0.677 120.562 119.914 -0.048 0.000 2.690 468 V HA 0.352 4.474 4.120 0.002 0.000 0.240 468 V C 1.391 177.436 176.094 -0.082 0.000 1.078 468 V CA 0.810 63.083 62.300 -0.045 0.000 1.102 468 V CB -0.321 31.503 31.823 0.003 0.000 0.800 468 V HN 0.984 nan 8.190 nan 0.000 0.479 469 K N 1.419 121.775 120.400 -0.074 0.000 3.146 469 K HA 0.282 4.604 4.320 0.002 0.000 0.168 469 K C -2.804 173.758 176.600 -0.063 0.000 1.075 469 K CA -1.817 54.432 56.287 -0.064 0.000 0.843 469 K CB 1.419 33.900 32.500 -0.032 0.000 1.002 469 K HN 0.235 nan 8.250 nan 0.000 0.597 470 P HA 0.034 nan 4.420 nan 0.000 0.271 470 P C -0.185 177.148 177.300 0.056 0.000 1.244 470 P CA -0.137 62.948 63.100 -0.026 0.000 0.793 470 P CB 1.184 32.781 31.700 -0.171 0.000 0.984 471 R N -0.192 120.396 120.500 0.146 0.000 2.142 471 R HA 0.074 4.415 4.340 0.002 0.000 0.204 471 R C 0.331 176.750 176.300 0.199 0.000 1.059 471 R CA 0.275 56.428 56.100 0.087 0.000 1.055 471 R CB 0.124 30.402 30.300 -0.036 0.000 0.976 471 R HN 0.515 nan 8.270 nan 0.000 0.483 472 D N -0.310 120.307 120.400 0.361 0.000 2.360 472 D HA -0.011 4.630 4.640 0.002 0.000 0.242 472 D C 0.766 177.206 176.300 0.233 0.000 1.184 472 D CA 0.574 54.762 54.000 0.314 0.000 0.930 472 D CB 1.751 42.791 40.800 0.399 0.000 1.161 472 D HN 0.263 nan 8.370 nan 0.000 0.447 473 T N -3.478 111.102 114.554 0.043 0.000 2.975 473 T HA 0.010 4.361 4.350 0.002 0.000 0.261 473 T C 0.159 174.647 174.700 -0.353 0.000 0.984 473 T CA -0.349 61.720 62.100 -0.051 0.000 0.911 473 T CB 0.453 69.326 68.868 0.009 0.000 1.127 473 T HN 0.292 nan 8.240 nan 0.000 0.514 474 D N 1.940 122.124 120.400 -0.360 0.000 2.303 474 D HA 0.325 4.967 4.640 0.002 0.000 0.236 474 D C -2.020 173.968 176.300 -0.519 0.000 1.068 474 D CA -2.161 51.607 54.000 -0.386 0.000 0.830 474 D CB 2.638 43.318 40.800 -0.200 0.000 1.109 474 D HN -0.106 nan 8.370 nan 0.000 0.496 475 P HA -0.106 nan 4.420 nan 0.000 0.215 475 P C 0.709 177.955 177.300 -0.090 0.000 1.153 475 P CA 0.914 63.779 63.100 -0.391 0.000 0.853 475 P CB 0.439 32.008 31.700 -0.218 0.000 0.788 476 D N -1.241 119.082 120.400 -0.129 0.000 2.117 476 D HA -0.108 4.533 4.640 0.002 0.000 0.197 476 D C 1.872 178.070 176.300 -0.170 0.000 0.987 476 D CA 1.441 55.374 54.000 -0.112 0.000 0.829 476 D CB -1.108 39.627 40.800 -0.108 0.000 0.961 476 D HN 0.143 nan 8.370 nan 0.000 0.460 477 T N 0.779 115.204 114.554 -0.215 0.000 2.699 477 T HA -0.192 4.159 4.350 0.002 0.000 0.268 477 T C 1.724 176.097 174.700 -0.545 0.000 1.036 477 T CA 0.902 62.778 62.100 -0.374 0.000 1.147 477 T CB -0.485 68.210 68.868 -0.288 0.000 0.862 477 T HN 0.146 nan 8.240 nan 0.000 0.446 478 F N 1.583 121.317 119.950 -0.360 0.000 2.113 478 F HA 0.004 4.532 4.527 0.002 0.000 0.297 478 F C 1.985 177.709 175.800 -0.126 0.000 1.103 478 F CA 0.722 58.621 58.000 -0.167 0.000 1.248 478 F CB -0.581 38.487 39.000 0.113 0.000 0.999 478 F HN 0.030 nan 8.300 nan 0.000 0.475 479 L N 1.300 122.420 121.223 -0.171 0.000 2.017 479 L HA -0.195 4.146 4.340 0.002 0.000 0.208 479 L C 2.505 179.199 176.870 -0.292 0.000 1.073 479 L CA 2.381 57.089 54.840 -0.220 0.000 0.745 479 L CB -1.105 40.911 42.059 -0.072 0.000 0.894 479 L HN 0.283 nan 8.230 nan 0.000 0.432 480 K N -1.509 118.719 120.400 -0.287 0.000 2.103 480 K HA -0.240 4.081 4.320 0.002 0.000 0.207 480 K C 2.033 178.476 176.600 -0.263 0.000 1.048 480 K CA 2.022 58.155 56.287 -0.255 0.000 0.930 480 K CB -0.369 31.985 32.500 -0.243 0.000 0.716 480 K HN 0.621 nan 8.250 nan 0.000 0.444 481 H N -0.223 118.559 119.070 -0.480 0.000 2.353 481 H HA -0.084 4.473 4.556 0.002 0.000 0.300 481 H C 2.020 176.948 175.328 -0.667 0.000 1.090 481 H CA 1.061 56.657 56.048 -0.752 0.000 1.327 481 H CB 0.163 29.119 29.762 -1.342 0.000 1.383 481 H HN 0.158 nan 8.280 nan 0.000 0.508 482 I N 1.346 121.624 120.570 -0.486 0.000 2.252 482 I HA -0.196 3.975 4.170 0.002 0.000 0.245 482 I C 2.037 178.087 176.117 -0.112 0.000 1.102 482 I CA 1.273 62.411 61.300 -0.270 0.000 1.385 482 I CB -0.741 37.148 38.000 -0.184 0.000 1.064 482 I HN 0.223 nan 8.210 nan 0.000 0.414 483 K N 1.019 121.344 120.400 -0.124 0.000 2.063 483 K HA -0.200 4.121 4.320 0.002 0.000 0.208 483 K C 2.114 178.704 176.600 -0.015 0.000 1.048 483 K CA 1.493 57.742 56.287 -0.064 0.000 0.928 483 K CB -0.109 32.333 32.500 -0.096 0.000 0.713 483 K HN 0.309 nan 8.250 nan 0.000 0.442 484 K N 0.425 120.798 120.400 -0.044 0.000 2.062 484 K HA -0.071 4.250 4.320 0.002 0.000 0.205 484 K C 2.101 178.802 176.600 0.168 0.000 1.051 484 K CA 1.018 57.340 56.287 0.059 0.000 0.941 484 K CB -0.093 32.304 32.500 -0.173 0.000 0.719 484 K HN -0.079 nan 8.250 nan 0.000 0.440 485 V N 2.202 122.155 119.914 0.065 0.000 2.252 485 V HA -0.294 3.827 4.120 0.002 0.000 0.249 485 V C 2.235 178.364 176.094 0.059 0.000 1.056 485 V CA 1.615 63.965 62.300 0.083 0.000 1.022 485 V CB -0.442 31.414 31.823 0.056 0.000 0.641 485 V HN 0.296 nan 8.190 nan 0.000 0.445 486 I N 0.019 120.615 120.570 0.043 0.000 2.335 486 I HA -0.240 3.931 4.170 0.002 0.000 0.251 486 I C 2.533 178.704 176.117 0.091 0.000 1.129 486 I CA 1.738 63.077 61.300 0.066 0.000 1.402 486 I CB -1.166 36.897 38.000 0.106 0.000 1.069 486 I HN 0.578 nan 8.210 nan 0.000 0.424 487 E N 1.263 121.522 120.200 0.099 0.000 2.051 487 E HA -0.217 4.134 4.350 0.002 0.000 0.192 487 E C 1.844 178.484 176.600 0.068 0.000 0.991 487 E CA 1.249 57.705 56.400 0.095 0.000 0.799 487 E CB 0.153 29.941 29.700 0.146 0.000 0.748 487 E HN 0.386 nan 8.360 nan 0.000 0.449 488 K N -0.330 120.113 120.400 0.071 0.000 2.353 488 K HA 0.133 4.454 4.320 0.002 0.000 0.195 488 K C 0.779 177.443 176.600 0.107 0.000 1.031 488 K CA 0.156 56.456 56.287 0.021 0.000 1.079 488 K CB 1.114 33.557 32.500 -0.095 0.000 0.857 488 K HN 0.085 nan 8.250 nan 0.000 0.535 489 G N 0.063 108.929 108.800 0.109 0.000 2.630 489 G HA2 0.005 3.966 3.960 0.002 0.000 0.223 489 G HA3 0.005 3.966 3.960 0.002 0.000 0.223 489 G C -1.254 173.782 174.900 0.226 0.000 1.434 489 G CA -0.316 44.867 45.100 0.138 0.000 1.057 489 G HN 0.121 nan 8.290 nan 0.000 0.570 490 Y N 0.464 120.857 120.300 0.154 0.000 2.367 490 Y HA 0.519 5.070 4.550 0.002 0.000 0.342 490 Y C 1.500 177.550 175.900 0.250 0.000 0.979 490 Y CA -0.491 57.728 58.100 0.197 0.000 1.161 490 Y CB 1.077 39.664 38.460 0.213 0.000 1.155 490 Y HN 0.393 nan 8.280 nan 0.000 0.503 491 R N 2.678 123.039 120.500 -0.232 0.000 2.342 491 R HA 0.218 4.559 4.340 0.002 0.000 0.204 491 R C -0.424 175.696 176.300 -0.301 0.000 0.882 491 R CA 0.046 56.054 56.100 -0.154 0.000 1.041 491 R CB 0.942 31.229 30.300 -0.021 0.000 1.188 491 R HN 0.524 nan 8.270 nan 0.000 0.598 492 E N 1.369 121.267 120.200 -0.504 0.000 2.290 492 E HA 0.190 4.541 4.350 0.002 0.000 0.274 492 E C -1.158 175.247 176.600 -0.325 0.000 0.889 492 E CA -0.516 55.710 56.400 -0.291 0.000 0.760 492 E CB 1.789 31.416 29.700 -0.123 0.000 1.206 492 E HN -0.086 nan 8.360 nan 0.000 0.419 493 K N 0.868 121.215 120.400 -0.089 0.000 2.524 493 K HA 0.073 4.395 4.320 0.002 0.000 0.279 493 K C 0.845 177.491 176.600 0.077 0.000 0.993 493 K CA 1.205 57.555 56.287 0.104 0.000 1.030 493 K CB 0.468 33.045 32.500 0.129 0.000 0.891 493 K HN 0.902 nan 8.250 nan 0.000 0.488 494 G N 1.648 110.529 108.800 0.137 0.000 2.205 494 G HA2 -0.332 3.629 3.960 0.002 0.000 0.261 494 G HA3 -0.332 3.629 3.960 0.002 0.000 0.261 494 G C 0.209 175.158 174.900 0.082 0.000 0.980 494 G CA 0.696 45.853 45.100 0.095 0.000 0.632 494 G HN 0.764 nan 8.290 nan 0.000 0.533 495 Q N 0.457 120.305 119.800 0.081 0.000 2.395 495 Q HA 0.634 4.975 4.340 0.002 0.000 0.271 495 Q C 0.588 176.637 176.000 0.083 0.000 1.026 495 Q CA -0.023 55.813 55.803 0.055 0.000 0.900 495 Q CB 0.868 29.614 28.738 0.013 0.000 1.266 495 Q HN 1.381 nan 8.270 nan 0.000 0.430 496 A N 3.807 126.653 122.820 0.044 0.000 2.546 496 A HA 0.219 4.540 4.320 0.002 0.000 0.243 496 A C -0.197 177.411 177.584 0.041 0.000 1.063 496 A CA -0.297 51.757 52.037 0.030 0.000 0.757 496 A CB -0.084 18.914 19.000 -0.002 0.000 0.991 496 A HN 0.636 nan 8.150 nan 0.000 0.503 497 I N 3.339 123.935 120.570 0.043 0.000 2.307 497 I HA 0.105 4.276 4.170 0.002 0.000 0.289 497 I C 1.455 177.541 176.117 -0.051 0.000 1.021 497 I CA -0.147 61.182 61.300 0.048 0.000 1.224 497 I CB 0.586 38.637 38.000 0.085 0.000 1.376 497 I HN 0.989 nan 8.210 nan 0.000 0.470 498 E N 5.567 125.647 120.200 -0.200 0.000 2.347 498 E HA -0.150 4.201 4.350 0.002 0.000 0.196 498 E C -0.534 175.795 176.600 -0.451 0.000 1.008 498 E CA 0.800 56.971 56.400 -0.382 0.000 0.852 498 E CB -0.053 29.334 29.700 -0.521 0.000 0.783 498 E HN 0.463 nan 8.360 nan 0.000 0.505 499 Y N 1.998 122.293 120.300 -0.008 0.000 2.425 499 Y HA 0.238 4.790 4.550 0.002 0.000 0.347 499 Y C 0.504 176.398 175.900 -0.010 0.000 0.976 499 Y CA -0.861 57.231 58.100 -0.014 0.000 1.190 499 Y CB 1.246 39.694 38.460 -0.019 0.000 1.136 499 Y HN -0.130 nan 8.280 nan 0.000 0.517 500 S N 2.365 118.120 115.700 0.092 0.000 2.558 500 S HA 0.310 4.782 4.470 0.002 0.000 0.288 500 S C 1.365 175.999 174.600 0.056 0.000 1.318 500 S CA 0.980 59.211 58.200 0.051 0.000 1.056 500 S CB -0.078 63.141 63.200 0.031 0.000 0.853 500 S HN 1.215 nan 8.310 nan 0.000 0.505 501 G N 2.934 111.757 108.800 0.039 0.000 2.267 501 G HA2 -0.238 3.723 3.960 0.002 0.000 0.257 501 G HA3 -0.238 3.723 3.960 0.002 0.000 0.257 501 G C -0.061 174.856 174.900 0.029 0.000 0.998 501 G CA 0.372 45.490 45.100 0.030 0.000 0.620 501 G HN 0.700 nan 8.290 nan 0.000 0.529 502 L N 2.348 123.597 121.223 0.044 0.000 2.326 502 L HA 0.589 4.930 4.340 0.002 0.000 0.278 502 L C 1.480 178.361 176.870 0.019 0.000 1.092 502 L CA 0.590 55.447 54.840 0.029 0.000 0.810 502 L CB 1.361 43.451 42.059 0.052 0.000 1.153 502 L HN 0.420 nan 8.230 nan 0.000 0.439 503 T N -1.143 113.405 114.554 -0.010 0.000 2.816 503 T HA 0.202 4.553 4.350 0.002 0.000 0.282 503 T C 0.997 175.657 174.700 -0.067 0.000 0.993 503 T CA -0.571 61.517 62.100 -0.020 0.000 0.994 503 T CB 0.680 69.534 68.868 -0.024 0.000 1.025 503 T HN 0.667 nan 8.240 nan 0.000 0.529 504 E N 0.533 120.689 120.200 -0.073 0.000 2.070 504 E HA -0.158 4.193 4.350 0.002 0.000 0.197 504 E C 2.270 178.577 176.600 -0.488 0.000 1.004 504 E CA 1.846 58.112 56.400 -0.223 0.000 0.805 504 E CB -0.524 29.130 29.700 -0.077 0.000 0.744 504 E HN 0.752 nan 8.360 nan 0.000 0.451 505 T N 1.156 115.536 114.554 -0.290 0.000 2.746 505 T HA -0.195 4.157 4.350 0.002 0.000 0.267 505 T C 1.864 176.313 174.700 -0.417 0.000 1.039 505 T CA 1.318 63.237 62.100 -0.301 0.000 1.142 505 T CB -0.188 68.645 68.868 -0.058 0.000 0.866 505 T HN 0.196 nan 8.240 nan 0.000 0.444 506 Q N 0.129 119.763 119.800 -0.276 0.000 2.096 506 Q HA -0.093 4.248 4.340 0.002 0.000 0.204 506 Q C 2.305 178.173 176.000 -0.220 0.000 0.982 506 Q CA 1.165 56.825 55.803 -0.238 0.000 0.850 506 Q CB -0.361 28.301 28.738 -0.126 0.000 0.901 506 Q HN 0.302 nan 8.270 nan 0.000 0.422 507 L N 0.875 121.989 121.223 -0.180 0.000 2.083 507 L HA -0.188 4.153 4.340 0.002 0.000 0.209 507 L C 2.294 179.112 176.870 -0.087 0.000 1.083 507 L CA 1.764 56.553 54.840 -0.084 0.000 0.752 507 L CB -0.407 41.683 42.059 0.051 0.000 0.899 507 L HN 0.065 nan 8.230 nan 0.000 0.433 508 R N -0.809 119.548 120.500 -0.239 0.000 2.073 508 R HA -0.164 4.177 4.340 0.002 0.000 0.234 508 R C 2.176 178.441 176.300 -0.058 0.000 1.134 508 R CA 1.462 57.526 56.100 -0.061 0.000 0.952 508 R CB -0.367 29.745 30.300 -0.313 0.000 0.850 508 R HN 0.496 nan 8.270 nan 0.000 0.433 509 A N 0.530 123.102 122.820 -0.413 0.000 1.902 509 A HA -0.087 4.234 4.320 0.002 0.000 0.217 509 A C 2.329 179.927 177.584 0.025 0.000 1.181 509 A CA 1.614 53.492 52.037 -0.264 0.000 0.623 509 A CB -0.746 17.955 19.000 -0.499 0.000 0.818 509 A HN 0.533 nan 8.150 nan 0.000 0.443 510 A N -0.868 121.908 122.820 -0.073 0.000 1.902 510 A HA -0.098 4.223 4.320 0.002 0.000 0.217 510 A C 2.313 179.830 177.584 -0.113 0.000 1.181 510 A CA 2.349 54.333 52.037 -0.089 0.000 0.623 510 A CB -1.343 17.578 19.000 -0.133 0.000 0.818 510 A HN 0.432 nan 8.150 nan 0.000 0.443 511 T N -0.428 114.058 114.554 -0.113 0.000 2.652 511 T HA -0.213 4.138 4.350 0.002 0.000 0.267 511 T C 2.117 176.590 174.700 -0.377 0.000 1.039 511 T CA 1.882 63.833 62.100 -0.249 0.000 1.153 511 T CB -0.301 68.362 68.868 -0.341 0.000 0.863 511 T HN 0.587 nan 8.240 nan 0.000 0.428 512 Q N 0.680 120.332 119.800 -0.247 0.000 2.096 512 Q HA -0.063 4.278 4.340 0.002 0.000 0.204 512 Q C 2.082 177.865 176.000 -0.362 0.000 0.982 512 Q CA 1.274 56.961 55.803 -0.194 0.000 0.850 512 Q CB -0.669 28.205 28.738 0.226 0.000 0.901 512 Q HN 0.450 nan 8.270 nan 0.000 0.422 513 L N -0.156 120.922 121.223 -0.241 0.000 2.156 513 L HA 0.126 4.467 4.340 0.002 0.000 0.208 513 L C 1.980 178.752 176.870 -0.164 0.000 1.095 513 L CA 1.869 56.497 54.840 -0.354 0.000 0.770 513 L CB -0.915 40.805 42.059 -0.564 0.000 0.914 513 L HN 0.245 nan 8.230 nan 0.000 0.439 514 A N -0.166 122.568 122.820 -0.144 0.000 1.898 514 A HA -0.141 4.180 4.320 0.002 0.000 0.216 514 A C 2.145 179.786 177.584 0.095 0.000 1.181 514 A CA 1.710 53.716 52.037 -0.052 0.000 0.620 514 A CB -0.669 18.304 19.000 -0.044 0.000 0.819 514 A HN 0.389 nan 8.150 nan 0.000 0.442 515 I N -0.912 119.659 120.570 0.002 0.000 2.118 515 I HA -0.264 3.908 4.170 0.002 0.000 0.241 515 I C 2.419 178.647 176.117 0.184 0.000 1.070 515 I CA 1.650 62.999 61.300 0.082 0.000 1.327 515 I CB -1.632 36.334 38.000 -0.058 0.000 1.034 515 I HN 0.388 nan 8.210 nan 0.000 0.405 516 Y N -0.012 120.337 120.300 0.083 0.000 2.256 516 Y HA -0.278 4.273 4.550 0.002 0.000 0.288 516 Y C 2.647 178.574 175.900 0.044 0.000 1.155 516 Y CA 0.715 58.861 58.100 0.075 0.000 1.203 516 Y CB -1.670 36.858 38.460 0.113 0.000 0.980 516 Y HN 0.218 nan 8.280 nan 0.000 0.530 517 Y N -0.561 119.737 120.300 -0.003 0.000 2.114 517 Y HA -0.338 4.213 4.550 0.002 0.000 0.282 517 Y C 1.865 177.629 175.900 -0.226 0.000 1.165 517 Y CA 1.980 59.938 58.100 -0.237 0.000 1.148 517 Y CB -0.665 37.489 38.460 -0.510 0.000 0.972 517 Y HN 0.002 nan 8.280 nan 0.000 0.504 518 F N -0.820 119.246 119.950 0.194 0.000 2.387 518 F HA -0.049 4.479 4.527 0.002 0.000 0.294 518 F C 2.650 178.615 175.800 0.275 0.000 1.093 518 F CA 1.438 59.569 58.000 0.218 0.000 1.420 518 F CB -0.939 38.225 39.000 0.274 0.000 1.086 518 F HN 0.125 nan 8.300 nan 0.000 0.531 519 T N -3.340 111.418 114.554 0.341 0.000 2.937 519 T HA -0.018 4.333 4.350 0.002 0.000 0.260 519 T C 0.889 175.627 174.700 0.063 0.000 1.051 519 T CA 1.454 63.645 62.100 0.151 0.000 1.141 519 T CB -0.297 68.516 68.868 -0.092 0.000 0.879 519 T HN 0.103 nan 8.240 nan 0.000 0.459 520 D N 0.293 120.740 120.400 0.078 0.000 2.540 520 D HA 0.334 4.975 4.640 0.002 0.000 0.229 520 D C -0.086 176.204 176.300 -0.016 0.000 1.250 520 D CA -0.132 53.884 54.000 0.028 0.000 0.817 520 D CB 0.533 41.345 40.800 0.019 0.000 1.060 520 D HN 0.142 nan 8.370 nan 0.000 0.508 521 S N 0.420 116.064 115.700 -0.093 0.000 3.682 521 S HA -0.214 4.257 4.470 0.002 0.000 0.354 521 S C 0.597 175.065 174.600 -0.220 0.000 1.034 521 S CA 0.254 58.311 58.200 -0.238 0.000 1.084 521 S CB -1.757 61.338 63.200 -0.175 0.000 0.903 521 S HN 0.573 nan 8.310 nan 0.000 0.470 522 A N 0.775 123.500 122.820 -0.159 0.000 2.483 522 A HA 0.422 4.743 4.320 0.002 0.000 0.238 522 A C 0.631 178.100 177.584 -0.192 0.000 1.070 522 A CA 0.259 52.157 52.037 -0.232 0.000 0.770 522 A CB 0.300 19.250 19.000 -0.084 0.000 1.008 522 A HN 0.366 nan 8.150 nan 0.000 0.497 523 E N 1.174 121.225 120.200 -0.248 0.000 2.204 523 E HA 0.355 4.706 4.350 0.002 0.000 0.276 523 E C -0.644 175.892 176.600 -0.106 0.000 0.974 523 E CA -0.364 55.968 56.400 -0.114 0.000 0.815 523 E CB 1.467 31.091 29.700 -0.127 0.000 1.119 523 E HN 0.566 nan 8.360 nan 0.000 0.393 524 L N 2.895 124.091 121.223 -0.044 0.000 2.719 524 L HA 0.261 4.602 4.340 0.002 0.000 0.236 524 L C -0.112 176.712 176.870 -0.077 0.000 1.285 524 L CA -0.178 54.608 54.840 -0.090 0.000 1.222 524 L CB -0.063 41.911 42.059 -0.142 0.000 1.493 524 L HN 0.293 nan 8.230 nan 0.000 0.415 525 D N -0.387 119.970 120.400 -0.070 0.000 2.696 525 D HA 0.158 4.799 4.640 0.002 0.000 0.251 525 D C 0.874 177.153 176.300 -0.034 0.000 1.188 525 D CA -0.543 53.427 54.000 -0.050 0.000 0.876 525 D CB 1.757 42.528 40.800 -0.048 0.000 1.334 525 D HN -0.074 nan 8.370 nan 0.000 0.540 526 K N 2.311 122.699 120.400 -0.020 0.000 2.052 526 K HA -0.243 4.078 4.320 0.002 0.000 0.215 526 K C 1.286 177.891 176.600 0.007 0.000 1.053 526 K CA 2.077 58.364 56.287 -0.000 0.000 0.934 526 K CB -0.066 32.434 32.500 -0.001 0.000 0.717 526 K HN 0.557 nan 8.250 nan 0.000 0.450 527 D N -0.320 120.078 120.400 -0.003 0.000 2.194 527 D HA -0.081 4.560 4.640 0.002 0.000 0.204 527 D C 1.196 177.493 176.300 -0.004 0.000 0.964 527 D CA 0.893 54.893 54.000 -0.000 0.000 0.846 527 D CB 0.174 40.971 40.800 -0.005 0.000 0.962 527 D HN 0.246 nan 8.370 nan 0.000 0.490 528 K N -0.044 120.342 120.400 -0.023 0.000 2.365 528 K HA 0.033 4.354 4.320 0.002 0.000 0.199 528 K C 1.790 178.367 176.600 -0.039 0.000 1.045 528 K CA 0.243 56.506 56.287 -0.041 0.000 0.962 528 K CB 0.356 32.811 32.500 -0.074 0.000 0.759 528 K HN 0.228 nan 8.250 nan 0.000 0.469 529 L N 1.136 122.357 121.223 -0.004 0.000 2.607 529 L HA 0.033 4.374 4.340 0.002 0.000 0.228 529 L C 1.979 178.931 176.870 0.136 0.000 1.123 529 L CA 0.028 54.913 54.840 0.074 0.000 0.890 529 L CB -0.067 42.045 42.059 0.089 0.000 1.103 529 L HN 0.115 nan 8.230 nan 0.000 0.468 530 K N -0.450 119.998 120.400 0.080 0.000 2.218 530 K HA -0.230 4.091 4.320 0.002 0.000 0.205 530 K C 0.828 177.477 176.600 0.083 0.000 1.046 530 K CA 1.766 58.096 56.287 0.072 0.000 0.933 530 K CB -0.007 32.517 32.500 0.040 0.000 0.728 530 K HN 0.141 nan 8.250 nan 0.000 0.454 531 D N -0.637 119.821 120.400 0.098 0.000 2.673 531 D HA 0.034 4.675 4.640 0.002 0.000 0.278 531 D C -1.485 174.863 176.300 0.080 0.000 1.393 531 D CA -0.478 53.562 54.000 0.066 0.000 0.805 531 D CB 0.270 41.088 40.800 0.030 0.000 1.110 531 D HN 0.201 nan 8.370 nan 0.000 0.476 532 Y N 1.803 122.114 120.300 0.018 0.000 2.717 532 Y HA 0.210 4.761 4.550 0.002 0.000 0.329 532 Y C 0.081 176.091 175.900 0.184 0.000 1.017 532 Y CA -0.389 57.716 58.100 0.009 0.000 1.275 532 Y CB -0.452 38.067 38.460 0.097 0.000 1.109 532 Y HN 0.101 nan 8.280 nan 0.000 0.511 533 H N 3.483 122.497 119.070 -0.093 0.000 2.791 533 H HA -0.204 4.354 4.556 0.002 0.000 0.302 533 H C 1.427 176.670 175.328 -0.143 0.000 1.198 533 H CA 1.144 57.121 56.048 -0.119 0.000 1.145 533 H CB -1.358 28.316 29.762 -0.146 0.000 1.385 533 H HN 1.103 nan 8.280 nan 0.000 0.409 534 G N -1.126 107.654 108.800 -0.034 0.000 2.179 534 G HA2 -0.361 3.600 3.960 0.002 0.000 0.260 534 G HA3 -0.361 3.600 3.960 0.002 0.000 0.260 534 G C 0.776 175.600 174.900 -0.126 0.000 0.977 534 G CA 0.429 45.449 45.100 -0.133 0.000 0.641 534 G HN 0.418 nan 8.290 nan 0.000 0.533 535 F N 1.595 121.630 119.950 0.142 0.000 2.780 535 F HA 0.275 4.803 4.527 0.002 0.000 0.299 535 F C 2.556 178.421 175.800 0.107 0.000 1.146 535 F CA 1.036 59.133 58.000 0.162 0.000 1.428 535 F CB -0.087 39.073 39.000 0.266 0.000 1.115 535 F HN 0.221 nan 8.300 nan 0.000 0.583 536 G N -0.503 108.422 108.800 0.208 0.000 2.479 536 G HA2 -0.316 3.645 3.960 0.002 0.000 0.220 536 G HA3 -0.316 3.645 3.960 0.002 0.000 0.220 536 G C 1.265 176.215 174.900 0.084 0.000 1.115 536 G CA 1.075 46.249 45.100 0.125 0.000 0.757 536 G HN 0.330 nan 8.290 nan 0.000 0.560 537 D N -0.660 119.778 120.400 0.063 0.000 2.349 537 D HA 0.056 4.697 4.640 0.002 0.000 0.224 537 D C 1.264 177.589 176.300 0.042 0.000 1.029 537 D CA -0.284 53.734 54.000 0.031 0.000 0.879 537 D CB -0.172 40.623 40.800 -0.008 0.000 0.906 537 D HN 0.261 nan 8.370 nan 0.000 0.528 538 M N 1.331 120.985 119.600 0.090 0.000 2.184 538 M HA 0.114 4.595 4.480 0.002 0.000 0.351 538 M C -0.228 176.104 176.300 0.052 0.000 1.395 538 M CA -0.783 54.571 55.300 0.090 0.000 1.117 538 M CB 0.440 33.153 32.600 0.188 0.000 1.708 538 M HN -0.057 nan 8.290 nan 0.000 0.468 539 N N 3.501 122.214 118.700 0.022 0.000 2.326 539 N HA 0.012 4.753 4.740 0.002 0.000 0.239 539 N C 0.011 175.522 175.510 0.002 0.000 1.301 539 N CA -0.084 52.973 53.050 0.011 0.000 0.909 539 N CB 0.349 38.838 38.487 0.003 0.000 1.156 539 N HN 0.561 nan 8.380 nan 0.000 0.462 540 D N -0.267 120.132 120.400 -0.002 0.000 2.149 540 D HA -0.126 4.515 4.640 0.002 0.000 0.198 540 D C 1.529 177.814 176.300 -0.025 0.000 0.990 540 D CA 1.418 55.412 54.000 -0.012 0.000 0.839 540 D CB -0.377 40.417 40.800 -0.009 0.000 0.948 540 D HN 0.588 nan 8.370 nan 0.000 0.460 541 S N -0.101 115.586 115.700 -0.022 0.000 2.348 541 S HA -0.132 4.340 4.470 0.002 0.000 0.221 541 S C 2.134 176.700 174.600 -0.057 0.000 1.033 541 S CA 1.542 59.723 58.200 -0.031 0.000 1.010 541 S CB -0.496 62.694 63.200 -0.016 0.000 0.891 541 S HN 0.317 nan 8.310 nan 0.000 0.442 542 T N 2.791 117.315 114.554 -0.050 0.000 2.674 542 T HA -0.030 4.322 4.350 0.002 0.000 0.265 542 T C 1.802 176.451 174.700 -0.085 0.000 1.039 542 T CA 1.138 63.195 62.100 -0.071 0.000 1.150 542 T CB -0.558 68.280 68.868 -0.050 0.000 0.864 542 T HN 0.174 nan 8.240 nan 0.000 0.427 543 L N 1.635 122.826 121.223 -0.053 0.000 2.081 543 L HA -0.025 4.317 4.340 0.002 0.000 0.212 543 L C 2.548 179.356 176.870 -0.102 0.000 1.080 543 L CA 1.821 56.621 54.840 -0.066 0.000 0.754 543 L CB -1.047 40.990 42.059 -0.036 0.000 0.893 543 L HN 0.248 nan 8.230 nan 0.000 0.433 544 A N -1.438 121.324 122.820 -0.096 0.000 1.933 544 A HA -0.136 4.185 4.320 0.002 0.000 0.218 544 A C 2.257 179.739 177.584 -0.171 0.000 1.175 544 A CA 1.855 53.826 52.037 -0.110 0.000 0.628 544 A CB -0.959 17.994 19.000 -0.080 0.000 0.814 544 A HN 0.308 nan 8.150 nan 0.000 0.444 545 V N -0.357 119.421 119.914 -0.228 0.000 2.548 545 V HA -0.179 3.942 4.120 0.002 0.000 0.249 545 V C 2.990 178.896 176.094 -0.314 0.000 1.055 545 V CA 1.621 63.683 62.300 -0.398 0.000 1.065 545 V CB -1.009 30.502 31.823 -0.521 0.000 0.681 545 V HN 0.607 nan 8.190 nan 0.000 0.462 546 A N -0.041 122.647 122.820 -0.221 0.000 1.902 546 A HA -0.243 4.078 4.320 0.002 0.000 0.217 546 A C 2.268 179.724 177.584 -0.213 0.000 1.181 546 A CA 1.985 53.904 52.037 -0.196 0.000 0.623 546 A CB -0.395 18.503 19.000 -0.171 0.000 0.818 546 A HN 0.522 nan 8.150 nan 0.000 0.443 547 K N -0.470 119.807 120.400 -0.205 0.000 2.148 547 K HA 0.041 4.362 4.320 0.002 0.000 0.204 547 K C 1.687 178.183 176.600 -0.173 0.000 1.050 547 K CA 1.219 57.378 56.287 -0.214 0.000 0.942 547 K CB -0.288 32.110 32.500 -0.170 0.000 0.724 547 K HN 0.534 nan 8.250 nan 0.000 0.446 548 I N 0.932 121.407 120.570 -0.159 0.000 2.179 548 I HA -0.303 3.868 4.170 0.002 0.000 0.242 548 I C 2.007 178.100 176.117 -0.040 0.000 1.088 548 I CA 1.214 62.453 61.300 -0.102 0.000 1.357 548 I CB -0.205 37.704 38.000 -0.151 0.000 1.051 548 I HN 0.134 nan 8.210 nan 0.000 0.409 549 L N -0.259 120.916 121.223 -0.080 0.000 2.042 549 L HA -0.215 4.126 4.340 0.002 0.000 0.210 549 L C 2.579 179.485 176.870 0.061 0.000 1.076 549 L CA 1.150 56.003 54.840 0.022 0.000 0.749 549 L CB -0.667 41.375 42.059 -0.028 0.000 0.893 549 L HN 0.111 nan 8.230 nan 0.000 0.432 550 V N -0.202 119.667 119.914 -0.076 0.000 2.358 550 V HA -0.235 3.886 4.120 0.002 0.000 0.246 550 V C 2.361 178.397 176.094 -0.098 0.000 1.047 550 V CA 1.636 63.849 62.300 -0.147 0.000 1.035 550 V CB -0.378 31.058 31.823 -0.646 0.000 0.658 550 V HN 0.437 nan 8.190 nan 0.000 0.452 551 E N -0.854 119.284 120.200 -0.104 0.000 2.077 551 E HA -0.271 4.080 4.350 0.002 0.000 0.193 551 E C 2.107 178.721 176.600 0.022 0.000 0.989 551 E CA 1.808 58.177 56.400 -0.050 0.000 0.800 551 E CB -0.284 29.395 29.700 -0.035 0.000 0.746 551 E HN 0.732 nan 8.360 nan 0.000 0.452 552 Y N 1.428 121.706 120.300 -0.036 0.000 2.114 552 Y HA -0.253 4.298 4.550 0.002 0.000 0.284 552 Y C 2.253 178.147 175.900 -0.009 0.000 1.143 552 Y CA 1.479 59.573 58.100 -0.010 0.000 1.135 552 Y CB -0.770 37.693 38.460 0.006 0.000 0.980 552 Y HN -0.012 nan 8.280 nan 0.000 0.499 553 A N 0.324 123.037 122.820 -0.178 0.000 1.927 553 A HA -0.337 3.984 4.320 0.002 0.000 0.220 553 A C 2.160 179.573 177.584 -0.286 0.000 1.185 553 A CA 2.342 54.205 52.037 -0.289 0.000 0.639 553 A CB -0.963 17.962 19.000 -0.125 0.000 0.820 553 A HN 0.723 nan 8.150 nan 0.000 0.451 554 Q N -0.141 119.539 119.800 -0.200 0.000 2.291 554 Q HA -0.085 4.256 4.340 0.002 0.000 0.205 554 Q C 0.354 176.319 176.000 -0.058 0.000 0.970 554 Q CA 0.700 56.407 55.803 -0.159 0.000 0.876 554 Q CB -0.203 28.493 28.738 -0.071 0.000 0.935 554 Q HN 0.939 nan 8.270 nan 0.000 0.455 555 D N -1.482 118.858 120.400 -0.101 0.000 2.393 555 D HA 0.000 4.641 4.640 0.002 0.000 0.246 555 D C 0.379 176.639 176.300 -0.065 0.000 1.275 555 D CA -0.102 53.862 54.000 -0.059 0.000 0.979 555 D CB 0.569 41.349 40.800 -0.034 0.000 1.101 555 D HN -0.281 nan 8.370 nan 0.000 0.505 556 S N -1.052 114.627 115.700 -0.034 0.000 2.522 556 S HA -0.009 4.463 4.470 0.002 0.000 0.227 556 S C 0.457 175.029 174.600 -0.047 0.000 0.986 556 S CA -0.337 57.845 58.200 -0.030 0.000 0.929 556 S CB -0.626 62.568 63.200 -0.011 0.000 0.769 556 S HN 0.389 nan 8.310 nan 0.000 0.529 557 N N 3.157 121.821 118.700 -0.059 0.000 2.395 557 N HA 0.109 4.850 4.740 0.002 0.000 0.246 557 N C -2.730 172.735 175.510 -0.075 0.000 1.246 557 N CA -0.438 52.588 53.050 -0.041 0.000 0.879 557 N CB 0.062 38.558 38.487 0.014 0.000 1.098 557 N HN 0.152 nan 8.380 nan 0.000 0.444 558 P HA 0.334 nan 4.420 nan 0.000 0.281 558 P C -2.586 174.691 177.300 -0.038 0.000 1.249 558 P CA -1.439 61.632 63.100 -0.049 0.000 0.810 558 P CB -0.167 31.515 31.700 -0.030 0.000 1.008 559 P HA 0.111 nan 4.420 nan 0.000 0.268 559 P C 0.683 177.983 177.300 -0.000 0.000 1.204 559 P CA 0.146 63.230 63.100 -0.026 0.000 0.768 559 P CB 0.298 31.958 31.700 -0.066 0.000 0.842 560 Q N 1.373 121.197 119.800 0.039 0.000 2.389 560 Q HA 0.106 4.447 4.340 0.002 0.000 0.204 560 Q C 0.492 176.491 176.000 -0.002 0.000 0.944 560 Q CA 0.600 56.419 55.803 0.027 0.000 0.908 560 Q CB -0.026 28.741 28.738 0.048 0.000 1.002 560 Q HN 0.520 nan 8.270 nan 0.000 0.493 561 L N 1.353 122.567 121.223 -0.015 0.000 2.305 561 L HA 0.137 4.479 4.340 0.002 0.000 0.281 561 L C 1.677 178.477 176.870 -0.116 0.000 1.085 561 L CA -0.118 54.689 54.840 -0.055 0.000 0.813 561 L CB 1.161 43.189 42.059 -0.051 0.000 1.157 561 L HN 0.066 nan 8.230 nan 0.000 0.436 562 T N -2.177 112.279 114.554 -0.163 0.000 2.937 562 T HA 0.099 4.450 4.350 0.002 0.000 0.260 562 T C 0.457 174.922 174.700 -0.392 0.000 1.051 562 T CA 0.414 62.387 62.100 -0.212 0.000 1.141 562 T CB 0.291 69.071 68.868 -0.147 0.000 0.879 562 T HN 0.558 nan 8.240 nan 0.000 0.459 563 D N -0.592 119.432 120.400 -0.625 0.000 2.653 563 D HA 0.548 5.189 4.640 0.002 0.000 0.258 563 D C -1.623 174.155 176.300 -0.869 0.000 1.252 563 D CA -0.551 52.838 54.000 -1.019 0.000 0.777 563 D CB 2.343 41.970 40.800 -1.955 0.000 1.339 563 D HN 0.168 nan 8.370 nan 0.000 0.422 564 L N 1.243 122.105 121.223 -0.601 0.000 2.482 564 L HA 0.259 4.601 4.340 0.002 0.000 0.263 564 L C -0.821 176.167 176.870 0.197 0.000 0.957 564 L CA -0.934 53.876 54.840 -0.050 0.000 0.836 564 L CB 2.432 44.494 42.059 0.006 0.000 1.324 564 L HN 0.233 nan 8.230 nan 0.000 0.406 565 D N 1.857 122.535 120.400 0.464 0.000 2.449 565 D HA 0.214 4.856 4.640 0.002 0.000 0.236 565 D C -0.832 175.528 176.300 0.099 0.000 1.149 565 D CA 0.840 55.047 54.000 0.346 0.000 0.878 565 D CB 1.185 42.110 40.800 0.208 0.000 1.198 565 D HN 0.153 nan 8.370 nan 0.000 0.446 566 F N 0.917 120.672 119.950 -0.326 0.000 2.599 566 F HA 0.535 5.063 4.527 0.001 0.000 0.311 566 F C -1.492 173.942 175.800 -0.610 0.000 1.076 566 F CA -0.931 56.847 58.000 -0.370 0.000 0.937 566 F CB 1.436 40.252 39.000 -0.308 0.000 1.282 566 F HN 0.117 nan 8.300 nan 0.000 0.460 567 F N 5.476 125.137 119.950 -0.483 0.000 2.562 567 F HA 0.562 5.090 4.527 0.002 0.000 0.319 567 F C -0.813 174.905 175.800 -0.138 0.000 1.154 567 F CA -0.700 57.185 58.000 -0.191 0.000 0.931 567 F CB 1.734 40.569 39.000 -0.275 0.000 1.198 567 F HN 0.123 nan 8.300 nan 0.000 0.444 568 I N 5.424 126.161 120.570 0.278 0.000 2.404 568 I HA 0.405 4.577 4.170 0.002 0.000 0.293 568 I C -2.367 173.955 176.117 0.342 0.000 0.992 568 I CA -2.255 59.208 61.300 0.273 0.000 1.149 568 I CB 2.117 40.263 38.000 0.243 0.000 1.315 568 I HN 0.247 nan 8.210 nan 0.000 0.446 569 P HA 0.105 nan 4.420 nan 0.000 0.277 569 P C -0.595 176.630 177.300 -0.126 0.000 1.240 569 P CA -0.408 62.466 63.100 -0.376 0.000 0.798 569 P CB 0.637 32.179 31.700 -0.263 0.000 0.979 570 N N 0.824 119.334 118.700 -0.315 0.000 2.346 570 N HA 0.010 4.751 4.740 0.002 0.000 0.225 570 N C -0.486 174.843 175.510 -0.301 0.000 1.144 570 N CA -0.126 52.652 53.050 -0.453 0.000 0.837 570 N CB -0.761 37.356 38.487 -0.618 0.000 1.069 570 N HN 0.252 nan 8.380 nan 0.000 0.487 571 N N 0.595 119.194 118.700 -0.169 0.000 2.478 571 N HA 0.066 4.807 4.740 0.002 0.000 0.291 571 N C -0.308 175.280 175.510 0.130 0.000 1.090 571 N CA -0.439 52.602 53.050 -0.016 0.000 0.911 571 N CB 1.063 39.551 38.487 0.001 0.000 1.546 571 N HN 0.150 nan 8.380 nan 0.000 0.500 572 N N 2.834 121.599 118.700 0.108 0.000 2.520 572 N HA -0.095 4.647 4.740 0.002 0.000 0.185 572 N C 0.628 176.222 175.510 0.140 0.000 1.068 572 N CA 1.026 54.154 53.050 0.129 0.000 0.911 572 N CB 0.107 38.647 38.487 0.089 0.000 0.961 572 N HN 0.529 nan 8.380 nan 0.000 0.446 573 K N -1.125 119.368 120.400 0.156 0.000 2.432 573 K HA 0.010 4.331 4.320 0.002 0.000 0.196 573 K C -0.409 176.171 176.600 -0.033 0.000 1.038 573 K CA 0.406 56.722 56.287 0.049 0.000 0.986 573 K CB 0.003 32.500 32.500 -0.006 0.000 0.782 573 K HN 0.229 nan 8.250 nan 0.000 0.485 574 Y N 1.867 122.193 120.300 0.042 0.000 2.352 574 Y HA 0.082 4.633 4.550 0.002 0.000 0.326 574 Y C 0.459 176.414 175.900 0.091 0.000 1.166 574 Y CA -1.107 57.025 58.100 0.052 0.000 1.182 574 Y CB 0.977 39.455 38.460 0.030 0.000 1.216 574 Y HN 0.019 nan 8.280 nan 0.000 0.474 575 Q N 0.659 120.586 119.800 0.211 0.000 2.354 575 Q HA 0.459 4.801 4.340 0.002 0.000 0.244 575 Q C -0.444 175.701 176.000 0.242 0.000 0.969 575 Q CA -0.699 55.221 55.803 0.195 0.000 0.885 575 Q CB 1.057 29.871 28.738 0.126 0.000 1.241 575 Q HN 0.534 nan 8.270 nan 0.000 0.461 576 S N 0.982 116.822 115.700 0.234 0.000 2.624 576 S HA 0.505 4.977 4.470 0.002 0.000 0.263 576 S C -0.306 174.259 174.600 -0.058 0.000 1.287 576 S CA -0.640 57.601 58.200 0.068 0.000 0.990 576 S CB 0.338 63.546 63.200 0.013 0.000 0.950 576 S HN 0.475 nan 8.310 nan 0.000 0.561 577 L N 2.013 122.966 121.223 -0.450 0.000 2.438 577 L HA 0.529 4.870 4.340 0.002 0.000 0.270 577 L C -1.126 175.492 176.870 -0.421 0.000 0.972 577 L CA -0.679 54.005 54.840 -0.260 0.000 0.831 577 L CB 1.657 43.587 42.059 -0.215 0.000 1.273 577 L HN 0.451 nan 8.230 nan 0.000 0.405 578 I N 2.145 122.729 120.570 0.024 0.000 2.353 578 I HA 0.647 4.818 4.170 0.002 0.000 0.293 578 I C 0.607 176.912 176.117 0.314 0.000 0.992 578 I CA 0.187 61.631 61.300 0.240 0.000 1.268 578 I CB 1.490 39.793 38.000 0.505 0.000 1.387 578 I HN 0.550 nan 8.210 nan 0.000 0.478 579 G N 3.583 112.571 108.800 0.313 0.000 2.522 579 G HA2 0.432 4.393 3.960 0.002 0.000 0.304 579 G HA3 0.432 4.393 3.960 0.002 0.000 0.304 579 G C 0.366 175.441 174.900 0.291 0.000 1.210 579 G CA 0.236 45.531 45.100 0.326 0.000 0.960 579 G HN 0.708 nan 8.290 nan 0.000 0.497 580 T N -3.139 111.563 114.554 0.247 0.000 3.040 580 T HA 0.328 4.679 4.350 0.002 0.000 0.266 580 T C 0.513 175.323 174.700 0.183 0.000 1.005 580 T CA -0.008 62.219 62.100 0.211 0.000 0.906 580 T CB 0.357 69.328 68.868 0.170 0.000 1.082 580 T HN 0.356 nan 8.240 nan 0.000 0.531 581 Q N -0.268 119.675 119.800 0.237 0.000 2.892 581 Q HA 0.438 4.779 4.340 0.002 0.000 0.307 581 Q C -1.749 174.467 176.000 0.361 0.000 1.039 581 Q CA -0.847 55.095 55.803 0.232 0.000 0.792 581 Q CB 1.925 30.785 28.738 0.203 0.000 1.504 581 Q HN 0.540 nan 8.270 nan 0.000 0.487 582 W N 1.062 122.328 121.300 -0.055 0.000 2.830 582 W HA 0.407 5.068 4.660 0.002 0.000 0.335 582 W C -1.442 174.937 176.519 -0.233 0.000 1.043 582 W CA -0.383 56.943 57.345 -0.033 0.000 1.239 582 W CB 1.109 30.550 29.460 -0.032 0.000 1.378 582 W HN 0.701 nan 8.180 nan 0.000 0.456 583 H N 6.235 125.118 119.070 -0.311 0.000 2.541 583 H HA 0.230 4.787 4.556 0.002 0.000 0.246 583 H C -1.795 173.131 175.328 -0.670 0.000 1.341 583 H CA -1.606 54.216 56.048 -0.377 0.000 1.469 583 H CB 1.050 30.788 29.762 -0.040 0.000 1.472 583 H HN 0.161 nan 8.280 nan 0.000 0.503 584 P HA -0.105 nan 4.420 nan 0.000 0.226 584 P C 0.551 177.638 177.300 -0.354 0.000 1.153 584 P CA 0.771 63.385 63.100 -0.811 0.000 0.777 584 P CB 0.544 31.832 31.700 -0.687 0.000 0.794 585 E N -0.034 120.027 120.200 -0.230 0.000 2.418 585 E HA -0.101 4.250 4.350 0.002 0.000 0.197 585 E C 0.873 177.423 176.600 -0.082 0.000 1.026 585 E CA 0.800 57.129 56.400 -0.118 0.000 0.862 585 E CB -0.768 28.894 29.700 -0.063 0.000 0.799 585 E HN 0.282 nan 8.360 nan 0.000 0.518 586 D N 0.021 120.375 120.400 -0.077 0.000 2.340 586 D HA 0.127 4.768 4.640 0.002 0.000 0.217 586 D C -0.078 176.162 176.300 -0.101 0.000 1.081 586 D CA 0.178 54.154 54.000 -0.040 0.000 0.842 586 D CB 0.303 41.143 40.800 0.067 0.000 0.934 586 D HN 0.162 nan 8.370 nan 0.000 0.511 587 L N 0.460 121.590 121.223 -0.154 0.000 2.342 587 L HA 0.596 4.937 4.340 0.002 0.000 0.271 587 L C -0.065 176.733 176.870 -0.119 0.000 1.008 587 L CA -1.254 53.481 54.840 -0.174 0.000 0.818 587 L CB 2.328 44.244 42.059 -0.238 0.000 1.296 587 L HN -0.237 nan 8.230 nan 0.000 0.427 588 V N -2.610 117.241 119.914 -0.104 0.000 3.074 588 V HA 0.521 4.643 4.120 0.002 0.000 0.314 588 V C -0.647 175.394 176.094 -0.089 0.000 1.117 588 V CA -0.910 61.338 62.300 -0.086 0.000 1.014 588 V CB 2.193 33.971 31.823 -0.075 0.000 1.057 588 V HN 0.654 nan 8.190 nan 0.000 0.438 589 D N 2.530 122.876 120.400 -0.091 0.000 2.425 589 D HA 0.333 4.974 4.640 0.002 0.000 0.247 589 D C -0.689 175.542 176.300 -0.116 0.000 1.147 589 D CA 0.356 54.293 54.000 -0.106 0.000 0.879 589 D CB 1.454 42.182 40.800 -0.119 0.000 1.179 589 D HN 0.330 nan 8.370 nan 0.000 0.456 590 I N 3.193 123.696 120.570 -0.112 0.000 2.509 590 I HA 0.246 4.417 4.170 0.002 0.000 0.293 590 I C 0.164 176.192 176.117 -0.148 0.000 1.020 590 I CA -0.936 60.303 61.300 -0.101 0.000 1.088 590 I CB 1.605 39.590 38.000 -0.024 0.000 1.267 590 I HN 0.162 nan 8.210 nan 0.000 0.430 591 I N 5.707 126.154 120.570 -0.205 0.000 2.301 591 I HA 0.314 4.485 4.170 0.002 0.000 0.292 591 I C 0.567 176.648 176.117 -0.060 0.000 1.046 591 I CA -0.366 60.790 61.300 -0.240 0.000 1.282 591 I CB 0.215 37.928 38.000 -0.478 0.000 1.409 591 I HN 0.434 nan 8.210 nan 0.000 0.484 592 R N 6.383 126.886 120.500 0.005 0.000 2.346 592 R HA 0.584 4.925 4.340 0.002 0.000 0.311 592 R C -0.627 175.744 176.300 0.117 0.000 0.983 592 R CA -0.504 55.669 56.100 0.121 0.000 0.880 592 R CB 1.594 31.965 30.300 0.118 0.000 1.100 592 R HN 0.591 nan 8.270 nan 0.000 0.453 593 M N 3.085 122.775 119.600 0.151 0.000 2.321 593 M HA 0.331 4.812 4.480 0.002 0.000 0.315 593 M C -1.289 175.108 176.300 0.162 0.000 1.052 593 M CA -0.409 54.966 55.300 0.124 0.000 0.936 593 M CB 1.824 34.476 32.600 0.086 0.000 1.639 593 M HN 0.517 nan 8.290 nan 0.000 0.433 594 E N 3.191 123.477 120.200 0.144 0.000 2.165 594 E HA 0.300 4.651 4.350 0.002 0.000 0.266 594 E C -1.608 175.058 176.600 0.110 0.000 0.889 594 E CA -0.648 55.852 56.400 0.167 0.000 0.756 594 E CB 1.671 31.486 29.700 0.190 0.000 1.131 594 E HN 0.638 nan 8.360 nan 0.000 0.411 595 D N 2.111 122.557 120.400 0.077 0.000 2.225 595 D HA 0.228 4.869 4.640 0.002 0.000 0.249 595 D C -0.264 176.155 176.300 0.199 0.000 1.052 595 D CA -0.115 53.935 54.000 0.084 0.000 0.909 595 D CB 1.309 42.059 40.800 -0.083 0.000 1.186 595 D HN 0.124 nan 8.370 nan 0.000 0.431 596 K N 0.856 121.394 120.400 0.231 0.000 2.350 596 K HA 0.462 4.783 4.320 0.002 0.000 0.241 596 K C -0.620 176.080 176.600 0.168 0.000 0.994 596 K CA -0.795 55.605 56.287 0.188 0.000 0.839 596 K CB 1.340 33.899 32.500 0.099 0.000 1.244 596 K HN 0.172 nan 8.250 nan 0.000 0.443 606 L N 1.393 122.632 121.223 0.026 0.000 2.346 606 L HA 0.758 5.099 4.340 0.002 0.000 0.276 606 L C -0.615 176.248 176.870 -0.012 0.000 1.006 606 L CA 0.046 54.914 54.840 0.047 0.000 0.817 606 L CB 1.715 43.826 42.059 0.086 0.000 1.272 606 L HN 0.604 nan 8.230 nan 0.000 0.421 607 T N 5.340 119.872 114.554 -0.037 0.000 2.841 607 T HA 0.679 5.030 4.350 0.002 0.000 0.285 607 T C -0.730 173.911 174.700 -0.099 0.000 0.991 607 T CA -0.410 61.654 62.100 -0.060 0.000 0.966 607 T CB 1.319 70.160 68.868 -0.044 0.000 0.962 607 T HN 0.331 nan 8.240 nan 0.000 0.438 608 L N 3.317 124.458 121.223 -0.137 0.000 2.334 608 L HA 0.726 5.067 4.340 0.002 0.000 0.276 608 L C 0.276 177.030 176.870 -0.194 0.000 1.014 608 L CA -0.432 54.285 54.840 -0.205 0.000 0.815 608 L CB 1.451 43.276 42.059 -0.390 0.000 1.268 608 L HN 0.587 nan 8.230 nan 0.000 0.428 609 R N 1.393 121.806 120.500 -0.145 0.000 2.739 609 R HA 0.700 5.042 4.340 0.002 0.000 0.271 609 R C -1.466 174.818 176.300 -0.026 0.000 1.010 609 R CA -1.241 54.799 56.100 -0.100 0.000 0.897 609 R CB 2.100 32.360 30.300 -0.067 0.000 1.236 609 R HN 0.197 nan 8.270 nan 0.000 0.466 610 K N 1.079 121.467 120.400 -0.019 0.000 2.345 610 K HA 0.415 4.736 4.320 0.002 0.000 0.255 610 K C -1.447 175.148 176.600 -0.009 0.000 0.934 610 K CA -0.361 55.939 56.287 0.021 0.000 0.801 610 K CB 1.888 34.408 32.500 0.033 0.000 1.137 610 K HN 0.720 nan 8.250 nan 0.000 0.424 611 T N 0.331 114.905 114.554 0.032 0.000 2.848 611 T HA 0.577 4.929 4.350 0.002 0.000 0.285 611 T C -0.628 174.149 174.700 0.129 0.000 0.995 611 T CA -0.888 61.317 62.100 0.176 0.000 0.970 611 T CB 1.257 70.207 68.868 0.137 0.000 0.976 611 T HN 0.161 nan 8.240 nan 0.000 0.441 612 V N 3.761 123.804 119.914 0.216 0.000 2.439 612 V HA 0.729 4.850 4.120 0.002 0.000 0.282 612 V C 0.810 176.896 176.094 -0.013 0.000 1.039 612 V CA -0.516 61.790 62.300 0.010 0.000 0.913 612 V CB 1.208 33.030 31.823 -0.002 0.000 0.983 612 V HN 1.248 nan 8.190 nan 0.000 0.460 613 T N 0.751 115.333 114.554 0.047 0.000 2.916 613 T HA 0.897 5.248 4.350 0.002 0.000 0.292 613 T C -0.009 174.725 174.700 0.057 0.000 1.064 613 T CA -0.133 61.988 62.100 0.036 0.000 1.011 613 T CB 1.780 70.675 68.868 0.046 0.000 1.152 613 T HN 2.017 nan 8.240 nan 0.000 0.510 614 G N -0.049 108.770 108.800 0.031 0.000 2.699 614 G HA2 -0.064 3.897 3.960 0.002 0.000 0.686 614 G HA3 -0.064 3.897 3.960 0.002 0.000 0.686 614 G C 0.111 175.020 174.900 0.015 0.000 1.301 614 G CA -0.290 44.826 45.100 0.026 0.000 0.816 614 G HN 1.000 nan 8.290 nan 0.000 0.595 615 L N 0.707 121.935 121.223 0.007 0.000 2.217 615 L HA 0.235 4.577 4.340 0.002 0.000 0.211 615 L C 2.882 179.755 176.870 0.005 0.000 1.107 615 L CA 2.113 56.955 54.840 0.003 0.000 0.783 615 L CB -0.141 41.918 42.059 -0.000 0.000 0.919 615 L HN 0.990 nan 8.230 nan 0.000 0.442 616 A N -0.424 122.398 122.820 0.003 0.000 2.379 616 A HA 0.372 4.693 4.320 0.002 0.000 0.236 616 A C 1.090 178.689 177.584 0.024 0.000 1.272 616 A CA 0.171 52.205 52.037 -0.004 0.000 0.886 616 A CB -0.607 18.372 19.000 -0.036 0.000 0.962 616 A HN 0.236 nan 8.150 nan 0.000 0.504 617 G N 0.011 108.858 108.800 0.078 0.000 2.355 617 G HA2 0.376 4.337 3.960 0.002 0.000 0.276 617 G HA3 0.376 4.337 3.960 0.002 0.000 0.276 617 G C -0.693 174.310 174.900 0.171 0.000 1.198 617 G CA -0.230 44.996 45.100 0.210 0.000 0.876 617 G HN 0.229 nan 8.290 nan 0.000 0.478 618 D N 1.831 122.392 120.400 0.267 0.000 2.312 618 D HA 0.119 4.760 4.640 0.002 0.000 0.252 618 D C 0.841 177.242 176.300 0.167 0.000 1.150 618 D CA -0.424 53.683 54.000 0.177 0.000 0.870 618 D CB 0.861 41.768 40.800 0.179 0.000 1.153 618 D HN 0.293 nan 8.370 nan 0.000 0.457 619 R N 1.920 122.474 120.500 0.090 0.000 2.334 619 R HA 0.044 4.385 4.340 0.002 0.000 0.216 619 R C 1.188 177.578 176.300 0.148 0.000 0.905 619 R CA 0.231 56.386 56.100 0.092 0.000 1.064 619 R CB 0.172 30.462 30.300 -0.015 0.000 1.046 619 R HN 0.431 nan 8.270 nan 0.000 0.508 620 T N -2.538 112.080 114.554 0.106 0.000 3.040 620 T HA 0.166 4.517 4.350 0.002 0.000 0.266 620 T C 0.605 175.330 174.700 0.042 0.000 1.005 620 T CA -0.398 61.747 62.100 0.075 0.000 0.906 620 T CB 0.550 69.446 68.868 0.048 0.000 1.082 620 T HN -0.036 nan 8.240 nan 0.000 0.531 621 K N 2.327 122.751 120.400 0.040 0.000 2.379 621 K HA 0.074 4.395 4.320 0.002 0.000 0.284 621 K C -0.880 175.652 176.600 -0.113 0.000 1.044 621 K CA -0.369 55.859 56.287 -0.099 0.000 0.974 621 K CB 0.245 32.592 32.500 -0.255 0.000 0.962 621 K HN -0.018 nan 8.250 nan 0.000 0.474 622 D N 4.978 125.270 120.400 -0.181 0.000 2.348 622 D HA 0.025 4.666 4.640 0.002 0.000 0.259 622 D C -0.484 175.529 176.300 -0.478 0.000 1.296 622 D CA 0.301 54.149 54.000 -0.254 0.000 0.931 622 D CB -0.043 40.594 40.800 -0.272 0.000 1.067 622 D HN 0.322 nan 8.370 nan 0.000 0.503 623 F N 1.380 121.112 119.950 -0.364 0.000 2.429 623 F HA 0.161 4.689 4.527 0.002 0.000 0.348 623 F C 1.146 176.523 175.800 -0.704 0.000 1.109 623 F CA -0.035 57.672 58.000 -0.487 0.000 1.232 623 F CB 0.761 39.479 39.000 -0.470 0.000 1.157 623 F HN 0.271 nan 8.300 nan 0.000 0.564 624 H N 2.126 120.949 119.070 -0.412 0.000 2.495 624 H HA 0.491 5.048 4.556 0.002 0.000 0.348 624 H C -1.178 173.766 175.328 -0.639 0.000 1.113 624 H CA -0.573 55.265 56.048 -0.350 0.000 1.195 624 H CB 1.228 30.877 29.762 -0.188 0.000 1.521 624 H HN 0.339 nan 8.280 nan 0.000 0.509 625 F N 0.560 120.529 119.950 0.032 0.000 2.532 625 F HA 0.286 4.814 4.527 0.002 0.000 0.321 625 F C 0.147 175.960 175.800 0.021 0.000 1.089 625 F CA -0.833 57.141 58.000 -0.043 0.000 0.926 625 F CB 1.890 40.815 39.000 -0.125 0.000 1.168 625 F HN 0.468 nan 8.300 nan 0.000 0.459 626 E N 3.691 124.007 120.200 0.194 0.000 2.145 626 E HA 0.502 4.853 4.350 0.002 0.000 0.262 626 E C -1.310 175.412 176.600 0.203 0.000 0.883 626 E CA -0.351 56.144 56.400 0.158 0.000 0.748 626 E CB 0.860 30.622 29.700 0.104 0.000 1.140 626 E HN 0.552 nan 8.360 nan 0.000 0.417 627 I N 3.643 124.350 120.570 0.229 0.000 2.331 627 I HA 0.271 4.442 4.170 0.002 0.000 0.292 627 I C 0.127 176.433 176.117 0.315 0.000 0.998 627 I CA -0.445 61.024 61.300 0.282 0.000 1.267 627 I CB 1.426 39.628 38.000 0.337 0.000 1.386 627 I HN 0.477 nan 8.210 nan 0.000 0.476 628 E N 7.706 128.064 120.200 0.263 0.000 2.191 628 E HA 0.533 4.884 4.350 0.002 0.000 0.263 628 E C -1.618 175.086 176.600 0.174 0.000 0.881 628 E CA -0.620 55.908 56.400 0.212 0.000 0.757 628 E CB 1.575 31.373 29.700 0.164 0.000 1.147 628 E HN 0.530 nan 8.360 nan 0.000 0.414 629 L N 4.164 125.438 121.223 0.085 0.000 2.362 629 L HA 0.565 4.906 4.340 0.002 0.000 0.275 629 L C -0.199 176.681 176.870 0.018 0.000 0.998 629 L CA -0.815 54.045 54.840 0.033 0.000 0.820 629 L CB 1.739 43.672 42.059 -0.210 0.000 1.270 629 L HN 0.304 nan 8.230 nan 0.000 0.415 630 K N 1.719 122.160 120.400 0.068 0.000 2.385 630 K HA 0.461 4.782 4.320 0.002 0.000 0.248 630 K C -0.976 175.666 176.600 0.070 0.000 0.955 630 K CA -1.042 55.272 56.287 0.045 0.000 0.816 630 K CB 2.178 34.699 32.500 0.035 0.000 1.250 630 K HN 0.584 nan 8.250 nan 0.000 0.434 631 N N 0.277 119.002 118.700 0.043 0.000 2.405 631 N HA 0.011 4.752 4.740 0.002 0.000 0.269 631 N C 0.628 176.165 175.510 0.045 0.000 1.249 631 N CA -0.362 52.720 53.050 0.053 0.000 0.974 631 N CB 0.040 38.542 38.487 0.025 0.000 1.204 631 N HN 0.520 nan 8.380 nan 0.000 0.565 632 N N -0.531 118.196 118.700 0.045 0.000 2.231 632 N HA -0.274 4.467 4.740 0.002 0.000 0.199 632 N C -0.044 175.472 175.510 0.010 0.000 0.965 632 N CA 1.932 54.997 53.050 0.025 0.000 0.919 632 N CB -0.175 38.325 38.487 0.023 0.000 1.067 632 N HN 0.675 nan 8.380 nan 0.000 0.583 633 K N -0.297 120.109 120.400 0.009 0.000 2.498 633 K HA 0.203 4.524 4.320 0.002 0.000 0.207 633 K C -0.285 176.317 176.600 0.004 0.000 1.033 633 K CA -0.069 56.219 56.287 0.003 0.000 1.138 633 K CB 0.843 33.343 32.500 0.001 0.000 0.860 633 K HN -0.019 nan 8.250 nan 0.000 0.490 634 Q N 0.142 119.946 119.800 0.007 0.000 2.489 634 Q HA -0.187 4.154 4.340 0.002 0.000 0.259 634 Q C -1.109 174.898 176.000 0.012 0.000 0.934 634 Q CA 0.979 56.786 55.803 0.007 0.000 1.131 634 Q CB -1.735 27.003 28.738 0.001 0.000 1.472 634 Q HN 0.437 nan 8.270 nan 0.000 0.560 635 E N -0.066 120.142 120.200 0.013 0.000 2.249 635 E HA 0.438 4.789 4.350 0.002 0.000 0.280 635 E C -0.340 176.270 176.600 0.016 0.000 1.016 635 E CA -0.630 55.778 56.400 0.014 0.000 0.830 635 E CB 0.846 30.553 29.700 0.012 0.000 1.081 635 E HN 0.177 nan 8.360 nan 0.000 0.395 636 L N 3.546 124.782 121.223 0.021 0.000 2.416 636 L HA 0.121 4.462 4.340 0.002 0.000 0.272 636 L C -0.193 176.686 176.870 0.014 0.000 1.161 636 L CA -0.151 54.704 54.840 0.024 0.000 0.845 636 L CB 0.117 42.201 42.059 0.043 0.000 1.119 636 L HN 0.343 nan 8.230 nan 0.000 0.464 637 L N 3.097 124.310 121.223 -0.017 0.000 2.319 637 L HA 0.172 4.513 4.340 0.002 0.000 0.280 637 L C 0.412 177.307 176.870 0.040 0.000 1.099 637 L CA 0.259 55.079 54.840 -0.034 0.000 0.828 637 L CB 0.817 42.782 42.059 -0.158 0.000 1.150 637 L HN 0.607 nan 8.230 nan 0.000 0.442 638 S N 3.494 119.227 115.700 0.056 0.000 2.312 638 S HA 0.231 4.702 4.470 0.002 0.000 0.211 638 S C -0.425 174.227 174.600 0.087 0.000 1.315 638 S CA -0.730 57.523 58.200 0.089 0.000 1.267 638 S CB -0.013 63.223 63.200 0.061 0.000 1.072 638 S HN 0.664 nan 8.310 nan 0.000 0.490 639 Q N -0.609 119.261 119.800 0.116 0.000 2.456 639 Q HA 0.528 4.869 4.340 0.002 0.000 0.283 639 Q C -1.183 174.906 176.000 0.148 0.000 1.084 639 Q CA -1.030 54.831 55.803 0.097 0.000 0.801 639 Q CB 0.698 29.469 28.738 0.055 0.000 1.434 639 Q HN 0.131 nan 8.270 nan 0.000 0.419 640 T N 0.674 115.289 114.554 0.102 0.000 2.916 640 T HA 0.299 4.650 4.350 0.002 0.000 0.303 640 T C -0.125 174.648 174.700 0.122 0.000 1.025 640 T CA -0.397 61.765 62.100 0.102 0.000 1.142 640 T CB 0.614 69.517 68.868 0.058 0.000 0.947 640 T HN 0.384 nan 8.240 nan 0.000 0.544 641 V N 3.986 123.998 119.914 0.165 0.000 2.409 641 V HA 0.275 4.396 4.120 0.002 0.000 0.290 641 V C 0.390 176.542 176.094 0.095 0.000 1.017 641 V CA -0.980 61.408 62.300 0.146 0.000 0.841 641 V CB 1.430 33.414 31.823 0.268 0.000 1.003 641 V HN 0.784 nan 8.190 nan 0.000 0.426 642 K N 2.629 123.060 120.400 0.052 0.000 2.414 642 K HA 0.460 4.781 4.320 0.002 0.000 0.272 642 K C 0.473 177.090 176.600 0.028 0.000 0.993 642 K CA 0.203 56.509 56.287 0.032 0.000 0.964 642 K CB 0.881 33.392 32.500 0.020 0.000 0.925 642 K HN 0.912 nan 8.250 nan 0.000 0.487 643 T N -2.367 112.197 114.554 0.018 0.000 2.778 643 T HA 0.140 4.491 4.350 0.002 0.000 0.293 643 T C 0.408 175.109 174.700 0.001 0.000 1.144 643 T CA -0.734 61.372 62.100 0.010 0.000 1.010 643 T CB 1.059 69.934 68.868 0.011 0.000 1.325 643 T HN 0.571 nan 8.240 nan 0.000 0.515 644 D N -0.204 120.194 120.400 -0.005 0.000 2.310 644 D HA 0.019 4.660 4.640 0.002 0.000 0.212 644 D C 0.890 177.185 176.300 -0.008 0.000 0.965 644 D CA 0.970 54.965 54.000 -0.007 0.000 0.879 644 D CB 0.031 40.824 40.800 -0.012 0.000 0.921 644 D HN 0.612 nan 8.370 nan 0.000 0.510 645 K N -0.085 120.310 120.400 -0.008 0.000 3.908 645 K HA 0.283 4.604 4.320 0.002 0.000 0.232 645 K C 0.760 177.357 176.600 -0.005 0.000 1.059 645 K CA -0.058 56.224 56.287 -0.008 0.000 1.818 645 K CB -0.360 32.134 32.500 -0.011 0.000 2.817 645 K HN 0.140 nan 8.250 nan 0.000 0.754 646 T N 0.296 114.846 114.554 -0.006 0.000 2.912 646 T HA 0.270 4.621 4.350 0.002 0.000 0.280 646 T C 0.291 174.989 174.700 -0.004 0.000 0.989 646 T CA -1.022 61.075 62.100 -0.005 0.000 0.995 646 T CB 0.569 69.433 68.868 -0.008 0.000 1.077 646 T HN 0.144 nan 8.240 nan 0.000 0.531 647 N N 0.006 118.705 118.700 -0.001 0.000 2.273 647 N HA 0.283 5.024 4.740 0.002 0.000 0.227 647 N C -0.979 174.522 175.510 -0.015 0.000 1.292 647 N CA -0.254 52.799 53.050 0.005 0.000 0.875 647 N CB -0.103 38.389 38.487 0.009 0.000 1.105 647 N HN 0.527 nan 8.380 nan 0.000 0.434 648 L N 1.242 122.457 121.223 -0.012 0.000 2.504 648 L HA 0.176 4.517 4.340 0.002 0.000 0.265 648 L C -0.636 176.172 176.870 -0.103 0.000 0.975 648 L CA -0.324 54.453 54.840 -0.104 0.000 0.864 648 L CB 1.209 43.167 42.059 -0.167 0.000 1.212 648 L HN 0.346 nan 8.230 nan 0.000 0.416 649 E N 3.902 124.037 120.200 -0.108 0.000 2.292 649 E HA 0.086 4.437 4.350 0.002 0.000 0.265 649 E C -0.921 175.594 176.600 -0.141 0.000 1.093 649 E CA 0.249 56.620 56.400 -0.049 0.000 0.922 649 E CB 0.391 30.070 29.700 -0.034 0.000 1.001 649 E HN 0.243 nan 8.360 nan 0.000 0.444 650 F N 2.967 122.923 119.950 0.010 0.000 2.390 650 F HA 0.173 4.701 4.527 0.001 0.000 0.361 650 F C 1.100 176.910 175.800 0.015 0.000 1.124 650 F CA -0.201 57.808 58.000 0.016 0.000 1.149 650 F CB 0.752 39.761 39.000 0.016 0.000 1.160 650 F HN -0.041 nan 8.300 nan 0.000 0.501 651 K N 3.464 123.945 120.400 0.135 0.000 2.213 651 K HA 0.119 4.440 4.320 0.002 0.000 0.270 651 K C -0.181 176.488 176.600 0.115 0.000 1.002 651 K CA -0.570 55.775 56.287 0.097 0.000 0.868 651 K CB 0.865 33.390 32.500 0.042 0.000 1.093 651 K HN 0.606 nan 8.250 nan 0.000 0.454 652 D N 2.415 122.872 120.400 0.096 0.000 2.686 652 D HA -0.204 4.437 4.640 0.002 0.000 0.235 652 D C 0.669 177.037 176.300 0.114 0.000 1.160 652 D CA 1.458 55.509 54.000 0.084 0.000 0.645 652 D CB -0.577 40.261 40.800 0.062 0.000 1.039 652 D HN 1.135 nan 8.370 nan 0.000 0.423 653 G N -0.152 108.738 108.800 0.150 0.000 2.162 653 G HA2 -0.347 3.614 3.960 0.002 0.000 0.260 653 G HA3 -0.347 3.614 3.960 0.002 0.000 0.260 653 G C 0.229 175.327 174.900 0.330 0.000 0.976 653 G CA 0.985 46.180 45.100 0.157 0.000 0.655 653 G HN 0.477 nan 8.290 nan 0.000 0.533 654 K N -0.153 120.482 120.400 0.393 0.000 2.371 654 K HA 0.817 5.138 4.320 0.002 0.000 0.251 654 K C -0.242 176.447 176.600 0.148 0.000 0.934 654 K CA -0.099 56.394 56.287 0.343 0.000 0.798 654 K CB 2.393 34.992 32.500 0.166 0.000 1.204 654 K HN 0.801 nan 8.250 nan 0.000 0.427 655 A N 0.919 123.726 122.820 -0.022 0.000 2.574 655 A HA 0.623 4.944 4.320 0.002 0.000 0.297 655 A C -0.962 176.568 177.584 -0.090 0.000 1.062 655 A CA -0.818 51.032 52.037 -0.311 0.000 0.686 655 A CB 1.446 19.836 19.000 -1.016 0.000 1.285 655 A HN 0.639 nan 8.150 nan 0.000 0.403 656 T N -0.063 114.453 114.554 -0.064 0.000 2.895 656 T HA 0.759 5.111 4.350 0.002 0.000 0.283 656 T C -0.028 174.701 174.700 0.049 0.000 1.014 656 T CA -0.333 61.788 62.100 0.034 0.000 1.037 656 T CB 0.933 69.821 68.868 0.033 0.000 1.006 656 T HN 1.401 nan 8.240 nan 0.000 0.468 657 I N -0.569 120.089 120.570 0.146 0.000 2.865 657 I HA 0.713 4.884 4.170 0.002 0.000 0.302 657 I C -1.520 174.735 176.117 0.231 0.000 1.140 657 I CA -1.371 60.014 61.300 0.142 0.000 1.021 657 I CB 2.546 40.590 38.000 0.074 0.000 1.233 657 I HN 0.631 nan 8.210 nan 0.000 0.427 658 N N 5.527 124.294 118.700 0.112 0.000 2.362 658 N HA 0.711 5.452 4.740 0.002 0.000 0.298 658 N C -1.446 174.088 175.510 0.041 0.000 1.048 658 N CA -0.657 52.356 53.050 -0.061 0.000 0.858 658 N CB 2.091 40.408 38.487 -0.283 0.000 1.218 658 N HN 0.802 nan 8.380 nan 0.000 0.488 659 L N 0.743 122.048 121.223 0.137 0.000 2.410 659 L HA 0.482 4.823 4.340 0.002 0.000 0.270 659 L C 0.143 177.105 176.870 0.153 0.000 0.983 659 L CA -0.844 54.082 54.840 0.143 0.000 0.822 659 L CB 2.075 44.235 42.059 0.169 0.000 1.285 659 L HN 0.385 nan 8.230 nan 0.000 0.409 660 K N -0.059 120.398 120.400 0.095 0.000 2.098 660 K HA 0.303 4.624 4.320 0.002 0.000 0.244 660 K C -0.319 176.355 176.600 0.123 0.000 1.014 660 K CA -0.979 55.390 56.287 0.136 0.000 0.917 660 K CB 0.660 33.212 32.500 0.086 0.000 1.072 660 K HN 0.494 nan 8.250 nan 0.000 0.477 661 H N 0.046 119.162 119.070 0.078 0.000 3.192 661 H HA 0.014 4.571 4.556 0.002 0.000 0.295 661 H C 0.900 176.240 175.328 0.020 0.000 0.943 661 H CA 1.591 57.656 56.048 0.029 0.000 1.416 661 H CB -0.201 29.585 29.762 0.041 0.000 1.434 661 H HN 0.777 nan 8.280 nan 0.000 0.565 662 G N 3.335 111.806 108.800 -0.548 0.000 2.160 662 G HA2 -0.264 3.698 3.960 0.002 0.000 0.251 662 G HA3 -0.264 3.698 3.960 0.002 0.000 0.251 662 G C 0.116 174.884 174.900 -0.220 0.000 1.008 662 G CA 0.374 45.174 45.100 -0.499 0.000 0.724 662 G HN 0.732 nan 8.290 nan 0.000 0.514 663 E N -0.303 119.819 120.200 -0.130 0.000 2.254 663 E HA 0.750 5.101 4.350 0.002 0.000 0.258 663 E C 0.236 176.790 176.600 -0.078 0.000 1.033 663 E CA -0.052 56.302 56.400 -0.077 0.000 0.893 663 E CB 1.545 31.223 29.700 -0.037 0.000 1.204 663 E HN 0.666 nan 8.360 nan 0.000 0.425 664 S N 0.636 116.294 115.700 -0.069 0.000 2.547 664 S HA 0.493 4.964 4.470 0.002 0.000 0.270 664 S C -1.569 172.990 174.600 -0.070 0.000 1.150 664 S CA -1.016 57.136 58.200 -0.081 0.000 0.850 664 S CB 1.242 64.398 63.200 -0.073 0.000 1.118 664 S HN 0.322 nan 8.310 nan 0.000 0.461 665 L N 1.866 123.037 121.223 -0.086 0.000 2.408 665 L HA 0.729 5.071 4.340 0.002 0.000 0.268 665 L C -1.157 175.679 176.870 -0.057 0.000 0.986 665 L CA -0.156 54.647 54.840 -0.063 0.000 0.820 665 L CB 2.186 44.206 42.059 -0.064 0.000 1.303 665 L HN 1.083 nan 8.230 nan 0.000 0.411 666 T N 4.998 119.533 114.554 -0.033 0.000 2.864 666 T HA 0.431 4.782 4.350 0.002 0.000 0.310 666 T C -0.230 174.464 174.700 -0.009 0.000 1.040 666 T CA -0.477 61.609 62.100 -0.025 0.000 0.977 666 T CB 1.073 69.928 68.868 -0.021 0.000 0.976 666 T HN 0.217 nan 8.240 nan 0.000 0.459 667 L N 3.728 124.949 121.223 -0.003 0.000 2.361 667 L HA 0.309 4.650 4.340 0.002 0.000 0.278 667 L C 0.802 177.657 176.870 -0.024 0.000 1.113 667 L CA 0.380 55.226 54.840 0.009 0.000 0.849 667 L CB 0.164 42.237 42.059 0.024 0.000 1.155 667 L HN 0.570 nan 8.230 nan 0.000 0.452 668 Q N 1.562 121.352 119.800 -0.017 0.000 2.169 668 Q HA 0.527 4.869 4.340 0.002 0.000 0.234 668 Q C 0.926 176.894 176.000 -0.053 0.000 0.980 668 Q CA -0.268 55.519 55.803 -0.027 0.000 0.941 668 Q CB 0.870 29.603 28.738 -0.009 0.000 1.199 668 Q HN 0.845 nan 8.270 nan 0.000 0.496 669 G N 0.760 109.532 108.800 -0.047 0.000 2.361 669 G HA2 -0.274 3.687 3.960 0.002 0.000 0.294 669 G HA3 -0.274 3.687 3.960 0.002 0.000 0.294 669 G C -0.238 174.599 174.900 -0.104 0.000 1.004 669 G CA 0.194 45.264 45.100 -0.051 0.000 0.870 669 G HN 0.334 nan 8.290 nan 0.000 0.510 670 L N 0.766 121.877 121.223 -0.185 0.000 2.349 670 L HA 0.398 4.739 4.340 0.002 0.000 0.275 670 L C -0.989 175.748 176.870 -0.223 0.000 1.115 670 L CA -1.966 52.660 54.840 -0.357 0.000 0.820 670 L CB 0.657 42.251 42.059 -0.776 0.000 1.135 670 L HN 0.040 nan 8.230 nan 0.000 0.445 671 P HA 0.109 nan 4.420 nan 0.000 0.274 671 P C -0.849 176.518 177.300 0.112 0.000 1.256 671 P CA -0.655 62.440 63.100 -0.008 0.000 0.795 671 P CB 0.502 32.202 31.700 -0.001 0.000 1.038 672 E N 0.145 120.402 120.200 0.095 0.000 2.384 672 E HA 0.349 4.700 4.350 0.002 0.000 0.266 672 E C 0.853 177.520 176.600 0.112 0.000 1.012 672 E CA 0.709 57.174 56.400 0.108 0.000 0.901 672 E CB -0.694 29.044 29.700 0.063 0.000 0.967 672 E HN 0.767 nan 8.360 nan 0.000 0.435 673 G N 3.480 112.339 108.800 0.098 0.000 2.246 673 G HA2 -0.313 3.648 3.960 0.002 0.000 0.273 673 G HA3 -0.313 3.648 3.960 0.002 0.000 0.273 673 G C -0.167 174.769 174.900 0.060 0.000 1.055 673 G CA 0.611 45.734 45.100 0.038 0.000 0.851 673 G HN 0.681 nan 8.290 nan 0.000 0.500 674 Y N -0.102 120.190 120.300 -0.013 0.000 2.344 674 Y HA 0.779 5.330 4.550 0.002 0.000 0.330 674 Y C 0.492 176.379 175.900 -0.022 0.000 1.330 674 Y CA -0.670 57.420 58.100 -0.018 0.000 1.479 674 Y CB 1.146 39.595 38.460 -0.017 0.000 1.428 674 Y HN 0.823 nan 8.280 nan 0.000 0.544 675 S N 0.394 116.060 115.700 -0.056 0.000 2.541 675 S HA 0.578 5.049 4.470 0.002 0.000 0.271 675 S C -1.609 173.013 174.600 0.037 0.000 1.133 675 S CA -0.870 57.208 58.200 -0.204 0.000 0.876 675 S CB 0.857 63.976 63.200 -0.135 0.000 1.105 675 S HN 1.062 nan 8.310 nan 0.000 0.470 676 Y N 0.840 121.125 120.300 -0.025 0.000 2.509 676 Y HA 0.890 5.441 4.550 0.002 0.000 0.341 676 Y C -1.172 174.766 175.900 0.063 0.000 1.038 676 Y CA -1.593 56.557 58.100 0.083 0.000 1.089 676 Y CB 1.313 39.854 38.460 0.135 0.000 1.241 676 Y HN 0.702 nan 8.280 nan 0.000 0.468 677 L N 4.069 125.491 121.223 0.332 0.000 2.406 677 L HA 0.694 5.035 4.340 0.002 0.000 0.270 677 L C -1.827 175.243 176.870 0.334 0.000 0.982 677 L CA -0.607 54.407 54.840 0.289 0.000 0.843 677 L CB 1.595 43.748 42.059 0.156 0.000 1.225 677 L HN 0.686 nan 8.230 nan 0.000 0.412 678 V N 4.879 125.028 119.914 0.391 0.000 2.487 678 V HA 0.577 4.698 4.120 0.002 0.000 0.298 678 V C -0.383 175.926 176.094 0.358 0.000 1.028 678 V CA -0.704 61.800 62.300 0.339 0.000 0.860 678 V CB 1.782 33.785 31.823 0.300 0.000 0.991 678 V HN 0.752 nan 8.190 nan 0.000 0.427 679 K N 3.360 123.931 120.400 0.285 0.000 2.378 679 K HA 0.529 4.850 4.320 0.002 0.000 0.252 679 K C -0.684 175.987 176.600 0.119 0.000 0.931 679 K CA -0.600 55.823 56.287 0.226 0.000 0.794 679 K CB 2.160 34.749 32.500 0.149 0.000 1.181 679 K HN 0.758 nan 8.250 nan 0.000 0.425 680 E N 2.701 122.904 120.200 0.005 0.000 2.081 680 E HA 0.063 4.415 4.350 0.002 0.000 0.281 680 E C 0.226 176.749 176.600 -0.129 0.000 0.986 680 E CA -0.312 55.895 56.400 -0.321 0.000 0.796 680 E CB 0.928 30.287 29.700 -0.569 0.000 1.085 680 E HN 0.798 nan 8.360 nan 0.000 0.398 681 T N 0.450 114.931 114.554 -0.122 0.000 2.985 681 T HA -0.116 4.235 4.350 0.002 0.000 0.266 681 T C 0.636 175.319 174.700 -0.027 0.000 1.076 681 T CA 0.666 62.742 62.100 -0.040 0.000 1.135 681 T CB -0.091 68.756 68.868 -0.035 0.000 0.890 681 T HN 0.442 nan 8.240 nan 0.000 0.480 682 D N 1.698 122.069 120.400 -0.048 0.000 2.895 682 D HA 0.215 4.856 4.640 0.002 0.000 0.258 682 D C 1.373 177.699 176.300 0.044 0.000 1.311 682 D CA -0.216 53.768 54.000 -0.028 0.000 0.843 682 D CB -0.110 40.643 40.800 -0.078 0.000 1.055 682 D HN 0.447 nan 8.370 nan 0.000 0.486 683 S N -0.322 115.440 115.700 0.104 0.000 2.453 683 S HA -0.163 4.308 4.470 0.002 0.000 0.231 683 S C 0.889 175.664 174.600 0.291 0.000 1.005 683 S CA -0.220 58.114 58.200 0.224 0.000 0.949 683 S CB -0.661 62.644 63.200 0.174 0.000 0.774 683 S HN 0.430 nan 8.310 nan 0.000 0.510 684 E N 2.118 122.422 120.200 0.172 0.000 3.131 684 E HA 0.072 4.423 4.350 0.002 0.000 0.258 684 E C 1.144 177.836 176.600 0.153 0.000 0.901 684 E CA 0.928 57.406 56.400 0.131 0.000 0.964 684 E CB -0.839 28.903 29.700 0.070 0.000 0.903 684 E HN 0.613 nan 8.360 nan 0.000 0.537 685 G N 2.919 111.766 108.800 0.078 0.000 2.279 685 G HA2 -0.280 3.681 3.960 0.002 0.000 0.223 685 G HA3 -0.280 3.681 3.960 0.002 0.000 0.223 685 G C -0.256 174.563 174.900 -0.135 0.000 1.015 685 G CA 0.092 45.156 45.100 -0.060 0.000 0.621 685 G HN 0.527 nan 8.290 nan 0.000 0.506 686 Y N 0.680 121.036 120.300 0.094 0.000 2.361 686 Y HA 0.696 5.247 4.550 0.002 0.000 0.332 686 Y C 0.595 176.542 175.900 0.078 0.000 1.101 686 Y CA -0.839 57.321 58.100 0.100 0.000 1.137 686 Y CB 1.352 39.904 38.460 0.154 0.000 1.207 686 Y HN -0.039 nan 8.280 nan 0.000 0.463 687 K N 1.905 122.425 120.400 0.200 0.000 2.310 687 K HA 0.345 4.666 4.320 0.002 0.000 0.290 687 K C -1.170 175.523 176.600 0.155 0.000 1.077 687 K CA -0.105 56.267 56.287 0.141 0.000 0.922 687 K CB 0.386 32.940 32.500 0.089 0.000 1.057 687 K HN 0.400 nan 8.250 nan 0.000 0.479 688 V N 4.710 124.712 119.914 0.147 0.000 2.439 688 V HA 0.347 4.468 4.120 0.002 0.000 0.282 688 V C -0.101 176.050 176.094 0.094 0.000 1.039 688 V CA -0.560 61.830 62.300 0.150 0.000 0.913 688 V CB 1.338 33.286 31.823 0.209 0.000 0.983 688 V HN 0.611 nan 8.190 nan 0.000 0.460 689 K N 3.346 123.780 120.400 0.056 0.000 2.443 689 K HA 0.715 5.036 4.320 0.002 0.000 0.252 689 K C -1.586 174.940 176.600 -0.123 0.000 0.933 689 K CA -0.651 55.626 56.287 -0.016 0.000 0.792 689 K CB 2.607 35.103 32.500 -0.006 0.000 1.185 689 K HN 0.415 nan 8.250 nan 0.000 0.425 690 V N 3.721 123.503 119.914 -0.220 0.000 2.448 690 V HA 0.156 4.277 4.120 0.002 0.000 0.295 690 V C -0.207 175.753 176.094 -0.225 0.000 1.025 690 V CA -0.959 61.092 62.300 -0.415 0.000 0.859 690 V CB 1.379 32.831 31.823 -0.618 0.000 0.988 690 V HN 0.858 nan 8.190 nan 0.000 0.431 691 N N 3.781 122.366 118.700 -0.193 0.000 2.699 691 N HA -0.233 4.508 4.740 0.002 0.000 0.256 691 N C 0.947 176.414 175.510 -0.072 0.000 0.993 691 N CA 1.316 54.302 53.050 -0.107 0.000 0.759 691 N CB -0.938 37.493 38.487 -0.092 0.000 0.906 691 N HN 1.404 nan 8.380 nan 0.000 0.541 692 S N -4.000 111.661 115.700 -0.064 0.000 3.380 692 S HA -0.350 4.121 4.470 0.002 0.000 0.300 692 S C 0.008 174.588 174.600 -0.034 0.000 1.255 692 S CA 1.667 59.844 58.200 -0.038 0.000 0.963 692 S CB -1.295 61.891 63.200 -0.024 0.000 1.106 692 S HN 0.794 nan 8.310 nan 0.000 0.629 693 Q N 1.324 121.095 119.800 -0.049 0.000 2.282 693 Q HA 0.596 4.938 4.340 0.002 0.000 0.260 693 Q C -0.515 175.469 176.000 -0.027 0.000 0.964 693 Q CA -0.501 55.282 55.803 -0.034 0.000 0.880 693 Q CB 1.345 30.061 28.738 -0.037 0.000 1.286 693 Q HN 0.498 nan 8.270 nan 0.000 0.445 694 E N 2.410 122.606 120.200 -0.006 0.000 2.217 694 E HA 0.233 4.584 4.350 0.002 0.000 0.279 694 E C -0.882 175.728 176.600 0.017 0.000 1.068 694 E CA -0.234 56.172 56.400 0.010 0.000 0.882 694 E CB 0.620 30.330 29.700 0.017 0.000 1.039 694 E HN 0.509 nan 8.360 nan 0.000 0.418 695 V N 1.665 121.598 119.914 0.031 0.000 2.284 695 V HA 0.387 4.508 4.120 0.002 0.000 0.274 695 V C 0.987 177.124 176.094 0.071 0.000 1.023 695 V CA -0.352 61.977 62.300 0.048 0.000 0.808 695 V CB 0.773 32.627 31.823 0.053 0.000 1.035 695 V HN 0.719 nan 8.190 nan 0.000 0.445 696 A N 4.351 127.206 122.820 0.058 0.000 1.927 696 A HA -0.217 4.104 4.320 0.002 0.000 0.220 696 A C 1.591 179.220 177.584 0.076 0.000 1.185 696 A CA 2.719 54.793 52.037 0.061 0.000 0.639 696 A CB -0.684 18.344 19.000 0.047 0.000 0.820 696 A HN 0.856 nan 8.150 nan 0.000 0.451 697 N N -1.166 117.583 118.700 0.082 0.000 2.235 697 N HA 0.434 5.176 4.740 0.002 0.000 0.209 697 N C 0.500 176.087 175.510 0.128 0.000 1.122 697 N CA 0.826 53.931 53.050 0.092 0.000 0.845 697 N CB 0.370 38.904 38.487 0.079 0.000 1.004 697 N HN 0.663 nan 8.380 nan 0.000 0.499 698 A N -0.682 122.233 122.820 0.159 0.000 2.799 698 A HA -0.207 4.114 4.320 0.002 0.000 0.287 698 A C 0.053 177.824 177.584 0.312 0.000 1.484 698 A CA 1.253 53.442 52.037 0.253 0.000 0.813 698 A CB -2.327 16.804 19.000 0.218 0.000 1.009 698 A HN 0.222 nan 8.150 nan 0.000 0.545 699 T N -0.792 113.901 114.554 0.232 0.000 2.916 699 T HA 0.659 5.010 4.350 0.002 0.000 0.298 699 T C -0.168 174.645 174.700 0.189 0.000 1.031 699 T CA 0.040 62.282 62.100 0.236 0.000 0.993 699 T CB 2.075 71.045 68.868 0.170 0.000 1.045 699 T HN 1.720 nan 8.240 nan 0.000 0.454 700 V N -0.113 119.940 119.914 0.231 0.000 3.159 700 V HA 1.049 5.170 4.120 0.002 0.000 0.308 700 V C -0.652 175.595 176.094 0.256 0.000 1.190 700 V CA -1.019 61.397 62.300 0.193 0.000 1.037 700 V CB 1.948 33.865 31.823 0.156 0.000 1.060 700 V HN 1.078 nan 8.190 nan 0.000 0.437 701 S N 0.652 116.412 115.700 0.100 0.000 2.607 701 S HA 0.884 5.355 4.470 0.002 0.000 0.273 701 S C -1.058 173.252 174.600 -0.483 0.000 1.148 701 S CA -0.767 57.333 58.200 -0.166 0.000 0.833 701 S CB 2.322 65.457 63.200 -0.108 0.000 1.130 701 S HN 1.346 nan 8.310 nan 0.000 0.470 702 K N 0.444 120.293 120.400 -0.919 0.000 2.572 702 K HA 0.525 4.846 4.320 0.002 0.000 0.263 702 K C -1.658 174.586 176.600 -0.594 0.000 0.932 702 K CA -0.383 55.488 56.287 -0.693 0.000 0.838 702 K CB 1.989 34.065 32.500 -0.707 0.000 1.366 702 K HN 1.026 nan 8.250 nan 0.000 0.425 703 T N -0.763 113.580 114.554 -0.350 0.000 2.887 703 T HA 0.632 4.984 4.350 0.002 0.000 0.288 703 T C 0.589 175.154 174.700 -0.225 0.000 1.021 703 T CA 0.007 61.945 62.100 -0.269 0.000 1.000 703 T CB 1.634 70.399 68.868 -0.172 0.000 1.034 703 T HN 0.985 nan 8.240 nan 0.000 0.467 704 G N 1.813 110.489 108.800 -0.208 0.000 2.298 704 G HA2 -0.183 3.778 3.960 0.002 0.000 0.287 704 G HA3 -0.183 3.778 3.960 0.002 0.000 0.287 704 G C -0.135 174.666 174.900 -0.165 0.000 1.075 704 G CA -0.301 44.711 45.100 -0.147 0.000 0.960 704 G HN 0.940 nan 8.290 nan 0.000 0.502 705 I N 1.414 121.814 120.570 -0.283 0.000 2.578 705 I HA 0.224 4.395 4.170 0.002 0.000 0.286 705 I C 1.877 177.957 176.117 -0.062 0.000 1.126 705 I CA 1.183 62.345 61.300 -0.230 0.000 1.380 705 I CB 0.972 38.686 38.000 -0.476 0.000 1.408 705 I HN 0.365 nan 8.210 nan 0.000 0.532 706 T N 0.300 114.842 114.554 -0.020 0.000 3.086 706 T HA 0.215 4.566 4.350 0.002 0.000 0.250 706 T C 0.643 175.368 174.700 0.042 0.000 1.074 706 T CA 0.237 62.349 62.100 0.019 0.000 0.988 706 T CB -0.106 68.764 68.868 0.004 0.000 0.988 706 T HN 0.590 nan 8.240 nan 0.000 0.530 707 S N -0.102 115.628 115.700 0.050 0.000 2.851 707 S HA 0.597 5.068 4.470 0.002 0.000 0.313 707 S C -1.471 173.186 174.600 0.094 0.000 1.163 707 S CA -0.995 57.240 58.200 0.057 0.000 0.850 707 S CB 1.136 64.355 63.200 0.032 0.000 1.245 707 S HN 0.066 nan 8.310 nan 0.000 0.558 708 D N 1.284 121.729 120.400 0.075 0.000 2.357 708 D HA 0.533 5.174 4.640 0.002 0.000 0.242 708 D C -0.288 176.060 176.300 0.081 0.000 1.153 708 D CA 0.288 54.339 54.000 0.086 0.000 0.918 708 D CB 0.456 41.285 40.800 0.049 0.000 1.181 708 D HN 0.434 nan 8.370 nan 0.000 0.435 709 E N -0.183 120.073 120.200 0.093 0.000 2.356 709 E HA 0.406 4.757 4.350 0.002 0.000 0.275 709 E C -1.045 175.569 176.600 0.023 0.000 0.904 709 E CA -0.678 55.766 56.400 0.073 0.000 0.757 709 E CB 2.254 32.035 29.700 0.136 0.000 1.232 709 E HN 0.169 nan 8.360 nan 0.000 0.442 710 T N 2.162 116.712 114.554 -0.007 0.000 2.840 710 T HA 0.460 4.811 4.350 0.002 0.000 0.287 710 T C -0.147 174.505 174.700 -0.079 0.000 0.991 710 T CA -0.505 61.567 62.100 -0.045 0.000 0.964 710 T CB 0.511 69.358 68.868 -0.035 0.000 0.954 710 T HN 0.154 nan 8.240 nan 0.000 0.438 711 L N 3.072 124.221 121.223 -0.122 0.000 2.264 711 L HA 0.609 4.950 4.340 0.002 0.000 0.287 711 L C 0.410 177.218 176.870 -0.104 0.000 1.039 711 L CA -0.858 53.888 54.840 -0.157 0.000 0.829 711 L CB 0.848 42.796 42.059 -0.186 0.000 1.211 711 L HN 0.698 nan 8.230 nan 0.000 0.427 712 A N 4.824 127.567 122.820 -0.130 0.000 2.478 712 A HA 0.511 4.832 4.320 0.002 0.000 0.327 712 A C -0.586 176.942 177.584 -0.094 0.000 1.431 712 A CA -0.353 51.643 52.037 -0.068 0.000 1.014 712 A CB -0.274 18.692 19.000 -0.057 0.000 1.143 712 A HN 0.511 nan 8.150 nan 0.000 0.532 713 F N 1.257 121.173 119.950 -0.056 0.000 2.456 713 F HA 0.277 4.805 4.527 0.002 0.000 0.358 713 F C 1.011 176.780 175.800 -0.051 0.000 1.095 713 F CA 0.692 58.681 58.000 -0.017 0.000 1.216 713 F CB 0.977 40.020 39.000 0.072 0.000 1.125 713 F HN 0.607 nan 8.300 nan 0.000 0.549 714 E N 3.979 124.238 120.200 0.097 0.000 2.176 714 E HA 0.251 4.602 4.350 0.002 0.000 0.267 714 E C -1.235 175.382 176.600 0.028 0.000 0.893 714 E CA -0.825 55.600 56.400 0.042 0.000 0.761 714 E CB 0.832 30.548 29.700 0.027 0.000 1.133 714 E HN 0.550 nan 8.360 nan 0.000 0.409 715 N N 3.764 122.430 118.700 -0.058 0.000 2.417 715 N HA 0.192 4.933 4.740 0.002 0.000 0.274 715 N C -1.195 174.418 175.510 0.172 0.000 0.987 715 N CA -0.571 52.460 53.050 -0.031 0.000 0.912 715 N CB 1.347 39.533 38.487 -0.500 0.000 1.177 715 N HN 0.419 nan 8.380 nan 0.000 0.490 716 N N 1.479 120.327 118.700 0.246 0.000 2.476 716 N HA 0.111 4.852 4.740 0.002 0.000 0.257 716 N C -1.000 174.622 175.510 0.187 0.000 0.970 716 N CA -0.406 52.761 53.050 0.194 0.000 0.938 716 N CB 0.765 39.315 38.487 0.104 0.000 1.144 716 N HN 0.327 nan 8.380 nan 0.000 0.500 717 K N 2.458 122.940 120.400 0.137 0.000 2.432 717 K HA 0.246 4.568 4.320 0.002 0.000 0.226 717 K C -0.849 175.727 176.600 -0.040 0.000 1.057 717 K CA -0.555 55.673 56.287 -0.099 0.000 1.034 717 K CB 0.251 32.490 32.500 -0.435 0.000 1.561 717 K HN 0.398 nan 8.250 nan 0.000 0.492 718 E N 3.716 123.904 120.200 -0.020 0.000 2.259 718 E HA 0.211 4.563 4.350 0.002 0.000 0.281 718 E C -1.875 174.710 176.600 -0.026 0.000 1.027 718 E CA -1.831 54.563 56.400 -0.011 0.000 0.838 718 E CB 0.674 30.376 29.700 0.003 0.000 1.066 718 E HN 0.412 nan 8.360 nan 0.000 0.401 719 P HA 0.000 nan 4.420 nan 0.000 0.216 719 P CA 0.000 63.086 63.100 -0.024 0.000 0.800 719 P CB 0.000 31.689 31.700 -0.018 0.000 0.726