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 2ziu_1_A DATA FIRST_RESID 311 DATA SEQUENCE GWHLSPGSYD IVLCVDLCET TGXXXXXKQE LVKELQRNSV TFDVRKLNVG DATA SEQUENCE DFLWVARERV TPVPGQLRPP VGKELVLDYI IERKRMDDLC GSIIDGRFRE DATA SEQUENCE QKFRLKRCGL RKPIYLVEEC GSAAAHLSIP ESTLQQAIVN TQVVDGFFVK DATA SEQUENCE RVQDAKESAA YLTIMTRYLQ KLYQNCTLFC RXXXXXXXXX XXXXXXXANL DATA SEQUENCE SCSLMAFTEF NYGAIKNKCQ TVREVFARQL MQISGVSGDK AAAVLEHYST DATA SEQUENCE VSSLLQAYDK CSSETEKEKL LSSVKYGKLK RNLGPALSRT IYQLYCTRGP DATA SEQUENCE LS 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 311 G HA2 0.000 nan 3.960 nan 0.000 0.244 311 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 311 G C 0.000 175.039 174.900 0.232 0.000 0.946 311 G CA 0.000 45.192 45.100 0.153 0.000 0.502 312 W N 3.459 124.810 121.300 0.085 0.000 2.274 312 W HA 0.574 5.234 4.660 0.000 0.000 0.345 312 W C -0.074 176.449 176.519 0.008 0.000 1.265 312 W CA -0.130 57.215 57.345 -0.001 0.000 1.293 312 W CB 0.082 29.523 29.460 -0.033 0.000 1.175 312 W HN 0.965 nan 8.180 nan 0.000 0.577 313 H N 2.472 121.713 119.070 0.285 0.000 2.996 313 H HA 0.649 5.206 4.556 0.000 0.000 0.368 313 H C -1.589 173.792 175.328 0.088 0.000 1.185 313 H CA -1.511 54.513 56.048 -0.040 0.000 1.160 313 H CB 0.810 30.192 29.762 -0.632 0.000 1.820 313 H HN 0.612 nan 8.280 nan 0.000 0.547 314 L N 2.420 123.788 121.223 0.243 0.000 2.309 314 L HA 0.535 4.876 4.340 0.000 0.000 0.282 314 L C -0.126 176.923 176.870 0.298 0.000 1.036 314 L CA -0.842 54.143 54.840 0.242 0.000 0.806 314 L CB 1.890 44.157 42.059 0.347 0.000 1.220 314 L HN 0.661 nan 8.230 nan 0.000 0.429 315 S N 2.915 118.718 115.700 0.172 0.000 2.608 315 S HA 0.459 4.929 4.470 0.000 0.000 0.291 315 S C -2.332 172.177 174.600 -0.152 0.000 1.146 315 S CA -1.160 57.087 58.200 0.078 0.000 1.043 315 S CB 1.574 64.825 63.200 0.084 0.000 1.037 315 S HN 0.428 nan 8.310 nan 0.000 0.520 316 P HA 0.013 nan 4.420 nan 0.000 0.267 316 P C 0.962 178.004 177.300 -0.430 0.000 1.195 316 P CA 1.068 63.916 63.100 -0.420 0.000 0.773 316 P CB 0.035 31.655 31.700 -0.134 0.000 0.837 317 G N 1.650 110.131 108.800 -0.531 0.000 2.353 317 G HA2 -0.364 3.596 3.960 0.000 0.000 0.258 317 G HA3 -0.364 3.596 3.960 0.000 0.000 0.258 317 G C 1.108 175.847 174.900 -0.267 0.000 1.013 317 G CA 0.807 45.727 45.100 -0.300 0.000 0.622 317 G HN 0.766 nan 8.290 nan 0.000 0.535 318 S N -0.439 115.068 115.700 -0.322 0.000 2.548 318 S HA 0.499 4.969 4.470 0.000 0.000 0.215 318 S C 0.916 175.473 174.600 -0.073 0.000 0.976 318 S CA 0.899 59.004 58.200 -0.158 0.000 0.908 318 S CB -0.079 63.062 63.200 -0.099 0.000 0.781 318 S HN 1.530 nan 8.310 nan 0.000 0.519 319 Y N -0.194 120.108 120.300 0.005 0.000 2.772 319 Y HA 0.903 5.453 4.550 0.000 0.000 0.324 319 Y C -1.026 174.874 175.900 -0.001 0.000 1.169 319 Y CA -2.232 55.869 58.100 0.001 0.000 1.198 319 Y CB 0.202 38.668 38.460 0.010 0.000 1.402 319 Y HN -0.094 nan 8.280 nan 0.000 0.577 320 D N -0.103 120.550 120.400 0.422 0.000 2.803 320 D HA 0.405 5.045 4.640 0.000 0.000 0.218 320 D C -1.392 174.956 176.300 0.079 0.000 1.245 320 D CA -0.279 53.867 54.000 0.242 0.000 0.821 320 D CB 2.545 43.418 40.800 0.123 0.000 1.626 320 D HN 0.634 nan 8.370 nan 0.000 0.487 321 I N 1.752 122.352 120.570 0.051 0.000 2.328 321 I HA 0.313 4.483 4.170 0.000 0.000 0.287 321 I C -0.438 175.747 176.117 0.113 0.000 1.012 321 I CA -0.716 60.585 61.300 0.002 0.000 1.195 321 I CB 1.334 39.289 38.000 -0.075 0.000 1.350 321 I HN -0.059 nan 8.210 nan 0.000 0.464 322 V N 6.874 126.868 119.914 0.134 0.000 2.495 322 V HA 0.307 4.427 4.120 0.000 0.000 0.298 322 V C -0.043 176.180 176.094 0.215 0.000 1.031 322 V CA -0.866 61.530 62.300 0.159 0.000 0.871 322 V CB 1.956 33.816 31.823 0.062 0.000 0.988 322 V HN 0.461 nan 8.190 nan 0.000 0.432 323 L N 5.125 126.501 121.223 0.255 0.000 2.453 323 L HA 0.373 4.713 4.340 0.000 0.000 0.272 323 L C -0.227 176.625 176.870 -0.031 0.000 1.182 323 L CA 0.600 55.426 54.840 -0.024 0.000 0.858 323 L CB 0.429 42.551 42.059 0.105 0.000 1.120 323 L HN 0.790 nan 8.230 nan 0.000 0.474 324 C N 5.093 124.294 119.300 -0.166 0.000 2.298 324 C HA 0.603 5.064 4.460 0.000 0.000 0.323 324 C C -0.086 174.892 174.990 -0.019 0.000 1.284 324 C CA -1.009 57.980 59.018 -0.050 0.000 1.577 324 C CB 0.733 28.436 27.740 -0.062 0.000 2.249 324 C HN 0.617 nan 8.230 nan 0.000 0.497 325 V N 3.270 123.215 119.914 0.052 0.000 2.394 325 V HA 0.235 4.355 4.120 0.000 0.000 0.282 325 V C 0.129 176.133 176.094 -0.150 0.000 1.031 325 V CA -0.107 62.153 62.300 -0.067 0.000 0.881 325 V CB 1.693 33.594 31.823 0.131 0.000 0.982 325 V HN 0.909 nan 8.190 nan 0.000 0.451 326 D N 2.710 122.902 120.400 -0.346 0.000 2.382 326 D HA 0.164 4.804 4.640 0.000 0.000 0.240 326 D C 1.153 177.373 176.300 -0.133 0.000 1.146 326 D CA -0.033 53.844 54.000 -0.205 0.000 0.897 326 D CB 0.983 41.631 40.800 -0.252 0.000 1.197 326 D HN 0.398 nan 8.370 nan 0.000 0.432 327 L N 1.842 123.027 121.223 -0.063 0.000 1.990 327 L HA -0.265 4.075 4.340 0.000 0.000 0.213 327 L C 2.510 179.357 176.870 -0.039 0.000 1.072 327 L CA 1.023 55.845 54.840 -0.030 0.000 0.755 327 L CB -0.466 41.585 42.059 -0.012 0.000 0.889 327 L HN 0.637 nan 8.230 nan 0.000 0.432 328 C N -0.516 118.752 119.300 -0.054 0.000 2.411 328 C HA -0.158 4.302 4.460 0.000 0.000 0.279 328 C C 2.511 177.469 174.990 -0.054 0.000 1.288 328 C CA 0.562 59.553 59.018 -0.045 0.000 1.764 328 C CB -0.897 26.815 27.740 -0.047 0.000 1.974 328 C HN 0.455 nan 8.230 nan 0.000 0.498 329 E N 0.313 120.449 120.200 -0.107 0.000 2.516 329 E HA -0.011 4.339 4.350 0.000 0.000 0.199 329 E C 0.668 177.250 176.600 -0.031 0.000 1.069 329 E CA 0.391 56.727 56.400 -0.107 0.000 0.876 329 E CB -0.001 29.514 29.700 -0.309 0.000 0.843 329 E HN 0.570 nan 8.360 nan 0.000 0.530 330 T N -1.179 113.367 114.554 -0.014 0.000 2.900 330 T HA 0.315 4.665 4.350 0.000 0.000 0.303 330 T C -0.596 174.117 174.700 0.022 0.000 1.142 330 T CA -0.357 61.755 62.100 0.021 0.000 1.007 330 T CB 0.934 69.832 68.868 0.051 0.000 1.156 330 T HN 0.120 nan 8.240 nan 0.000 0.490 331 T N 1.109 115.681 114.554 0.030 0.000 2.856 331 T HA 0.508 4.858 4.350 0.000 0.000 0.329 331 T C 0.687 175.401 174.700 0.023 0.000 1.094 331 T CA 0.023 62.138 62.100 0.026 0.000 1.112 331 T CB 0.297 69.183 68.868 0.029 0.000 1.009 331 T HN 0.950 nan 8.240 nan 0.000 0.550 339 Q N 0.820 120.637 119.800 0.028 0.000 2.622 339 Q HA 0.120 4.460 4.340 0.000 0.000 0.208 339 Q C 1.221 177.234 176.000 0.021 0.000 0.911 339 Q CA 0.911 56.731 55.803 0.029 0.000 0.893 339 Q CB 0.467 29.223 28.738 0.029 0.000 1.124 339 Q HN 0.194 nan 8.270 nan 0.000 0.634 340 E N 1.065 121.276 120.200 0.019 0.000 2.520 340 E HA -0.347 4.004 4.350 0.000 0.000 0.248 340 E C 1.865 178.464 176.600 -0.001 0.000 0.958 340 E CA 1.997 58.405 56.400 0.013 0.000 1.105 340 E CB -1.395 28.315 29.700 0.016 0.000 1.086 340 E HN 0.447 nan 8.360 nan 0.000 0.523 341 L N 0.906 122.127 121.223 -0.003 0.000 2.103 341 L HA -0.239 4.101 4.340 0.000 0.000 0.215 341 L C 2.518 179.329 176.870 -0.098 0.000 1.080 341 L CA 1.532 56.352 54.840 -0.032 0.000 0.764 341 L CB -0.080 41.982 42.059 0.006 0.000 0.890 341 L HN 0.056 nan 8.230 nan 0.000 0.435 342 V N 0.410 120.271 119.914 -0.089 0.000 2.358 342 V HA -0.282 3.838 4.120 0.000 0.000 0.246 342 V C 2.523 178.563 176.094 -0.090 0.000 1.047 342 V CA 2.261 64.455 62.300 -0.176 0.000 1.035 342 V CB -0.886 30.919 31.823 -0.031 0.000 0.658 342 V HN 0.638 nan 8.190 nan 0.000 0.452 343 K N -0.010 120.387 120.400 -0.005 0.000 2.062 343 K HA -0.120 4.200 4.320 0.000 0.000 0.205 343 K C 1.969 178.580 176.600 0.019 0.000 1.051 343 K CA 1.395 57.703 56.287 0.036 0.000 0.941 343 K CB -0.340 32.182 32.500 0.038 0.000 0.719 343 K HN 0.222 nan 8.250 nan 0.000 0.440 344 E N 0.779 120.974 120.200 -0.010 0.000 2.333 344 E HA -0.104 4.246 4.350 0.000 0.000 0.198 344 E C 1.671 178.258 176.600 -0.021 0.000 1.007 344 E CA 0.599 56.994 56.400 -0.009 0.000 0.845 344 E CB 0.020 29.711 29.700 -0.015 0.000 0.766 344 E HN 0.261 nan 8.360 nan 0.000 0.507 345 L N 0.173 121.354 121.223 -0.070 0.000 2.375 345 L HA -0.006 4.334 4.340 0.000 0.000 0.215 345 L C 1.955 178.863 176.870 0.064 0.000 1.108 345 L CA 1.160 55.943 54.840 -0.095 0.000 0.830 345 L CB 0.055 41.882 42.059 -0.387 0.000 0.959 345 L HN -0.004 nan 8.230 nan 0.000 0.457 346 Q N -1.541 118.329 119.800 0.116 0.000 2.376 346 Q HA 0.028 4.368 4.340 0.000 0.000 0.206 346 Q C 2.004 178.069 176.000 0.108 0.000 0.921 346 Q CA 0.321 56.241 55.803 0.196 0.000 0.911 346 Q CB 0.291 29.163 28.738 0.223 0.000 1.032 346 Q HN 0.344 nan 8.270 nan 0.000 0.510 347 R N 0.187 120.729 120.500 0.070 0.000 2.189 347 R HA 0.021 4.361 4.340 0.000 0.000 0.218 347 R C 1.041 177.370 176.300 0.048 0.000 1.074 347 R CA 0.902 57.032 56.100 0.050 0.000 0.991 347 R CB 0.066 30.387 30.300 0.035 0.000 0.883 347 R HN 0.270 nan 8.270 nan 0.000 0.457 348 N N 0.054 118.786 118.700 0.053 0.000 2.336 348 N HA 0.036 4.776 4.740 0.000 0.000 0.189 348 N C -0.679 174.871 175.510 0.067 0.000 1.113 348 N CA -0.087 52.994 53.050 0.051 0.000 0.858 348 N CB 0.571 39.083 38.487 0.042 0.000 0.970 348 N HN -0.092 nan 8.380 nan 0.000 0.471 349 S N 0.650 116.399 115.700 0.082 0.000 3.697 349 S HA -0.113 4.358 4.470 0.000 0.000 0.388 349 S C -0.413 174.252 174.600 0.107 0.000 0.941 349 S CA 0.095 58.347 58.200 0.087 0.000 1.247 349 S CB -1.198 62.036 63.200 0.058 0.000 0.904 349 S HN 0.147 nan 8.310 nan 0.000 0.518 350 V N 1.693 121.706 119.914 0.165 0.000 2.555 350 V HA 0.650 4.770 4.120 0.000 0.000 0.302 350 V C 0.698 176.963 176.094 0.285 0.000 1.038 350 V CA -0.435 61.988 62.300 0.204 0.000 0.887 350 V CB 2.120 34.068 31.823 0.208 0.000 0.991 350 V HN 0.639 nan 8.190 nan 0.000 0.434 351 T N 2.211 116.878 114.554 0.189 0.000 2.747 351 T HA 0.656 5.006 4.350 0.000 0.000 0.301 351 T C -0.700 174.093 174.700 0.156 0.000 0.952 351 T CA -0.333 61.820 62.100 0.089 0.000 0.983 351 T CB -0.236 68.647 68.868 0.025 0.000 0.930 351 T HN 0.514 nan 8.240 nan 0.000 0.494 352 F N 0.493 120.465 119.950 0.037 0.000 2.482 352 F HA 0.728 5.255 4.527 0.001 0.000 0.331 352 F C -0.518 175.285 175.800 0.005 0.000 1.115 352 F CA -1.987 56.030 58.000 0.028 0.000 0.955 352 F CB 1.147 40.175 39.000 0.047 0.000 1.136 352 F HN 0.419 nan 8.300 nan 0.000 0.452 353 D N 2.849 123.271 120.400 0.036 0.000 2.317 353 D HA 0.302 4.942 4.640 0.000 0.000 0.234 353 D C -0.708 175.613 176.300 0.036 0.000 1.112 353 D CA -0.474 53.498 54.000 -0.047 0.000 0.840 353 D CB 1.694 42.449 40.800 -0.075 0.000 1.078 353 D HN 0.482 nan 8.370 nan 0.000 0.486 354 V N 6.315 126.253 119.914 0.039 0.000 2.055 354 V HA 0.142 4.262 4.120 0.000 0.000 0.248 354 V C 1.169 177.272 176.094 0.015 0.000 1.476 354 V CA -0.112 62.233 62.300 0.074 0.000 1.417 354 V CB -1.369 30.517 31.823 0.105 0.000 1.465 354 V HN 0.498 nan 8.190 nan 0.000 0.502 355 R N 2.013 122.512 120.500 -0.002 0.000 2.523 355 R HA 0.636 4.977 4.340 0.000 0.000 0.216 355 R C -0.066 176.251 176.300 0.029 0.000 1.279 355 R CA -1.010 55.090 56.100 0.001 0.000 1.015 355 R CB 0.485 30.766 30.300 -0.031 0.000 1.756 355 R HN 0.150 nan 8.270 nan 0.000 0.528 356 K N 0.954 121.398 120.400 0.072 0.000 2.449 356 K HA 0.329 4.649 4.320 0.000 0.000 0.257 356 K C -1.442 175.237 176.600 0.131 0.000 0.989 356 K CA -0.340 55.991 56.287 0.072 0.000 0.916 356 K CB 0.659 33.194 32.500 0.058 0.000 1.136 356 K HN 0.572 nan 8.250 nan 0.000 0.439 357 L N 4.776 126.053 121.223 0.090 0.000 2.265 357 L HA 0.368 4.708 4.340 0.000 0.000 0.288 357 L C 0.649 177.526 176.870 0.012 0.000 1.058 357 L CA -0.284 54.626 54.840 0.116 0.000 0.809 357 L CB 1.076 43.190 42.059 0.091 0.000 1.179 357 L HN 0.734 nan 8.230 nan 0.000 0.429 358 N N 1.697 120.355 118.700 -0.071 0.000 2.461 358 N HA 0.074 4.815 4.740 0.000 0.000 0.188 358 N C -0.553 174.877 175.510 -0.132 0.000 1.134 358 N CA 0.061 53.031 53.050 -0.134 0.000 0.878 358 N CB 0.705 39.059 38.487 -0.221 0.000 0.972 358 N HN 0.287 nan 8.380 nan 0.000 0.456 359 V N -0.540 119.329 119.914 -0.075 0.000 2.871 359 V HA 0.554 4.674 4.120 0.000 0.000 0.283 359 V C -0.857 175.274 176.094 0.062 0.000 1.422 359 V CA 0.029 62.314 62.300 -0.025 0.000 0.943 359 V CB 0.865 32.655 31.823 -0.055 0.000 1.125 359 V HN 0.292 nan 8.190 nan 0.000 0.440 360 G N 5.260 114.070 108.800 0.017 0.000 2.690 360 G HA2 -0.018 3.942 3.960 0.000 0.000 0.686 360 G HA3 -0.018 3.942 3.960 0.000 0.000 0.686 360 G C -0.463 174.398 174.900 -0.066 0.000 1.277 360 G CA 0.165 45.266 45.100 0.003 0.000 0.799 360 G HN 0.928 nan 8.290 nan 0.000 0.613 361 D N -0.606 119.715 120.400 -0.132 0.000 2.423 361 D HA 0.337 4.978 4.640 0.000 0.000 0.212 361 D C 0.399 176.240 176.300 -0.764 0.000 1.060 361 D CA 1.032 54.794 54.000 -0.398 0.000 0.872 361 D CB 0.359 40.945 40.800 -0.358 0.000 1.012 361 D HN 0.278 nan 8.370 nan 0.000 0.503 362 F N 0.207 120.091 119.950 -0.108 0.000 2.619 362 F HA 0.545 5.073 4.527 0.001 0.000 0.308 362 F C -0.892 174.719 175.800 -0.316 0.000 1.097 362 F CA -1.331 56.522 58.000 -0.244 0.000 0.953 362 F CB 2.005 40.829 39.000 -0.293 0.000 1.287 362 F HN -0.317 nan 8.300 nan 0.000 0.446 363 L N -0.850 120.185 121.223 -0.313 0.000 2.947 363 L HA 0.621 4.961 4.340 0.000 0.000 0.267 363 L C -2.353 174.252 176.870 -0.443 0.000 1.004 363 L CA -1.516 53.140 54.840 -0.307 0.000 0.937 363 L CB 1.372 43.370 42.059 -0.102 0.000 1.496 363 L HN 0.581 nan 8.230 nan 0.000 0.409 364 W N 0.917 122.247 121.300 0.051 0.000 2.666 364 W HA 0.852 5.512 4.660 0.000 0.000 0.334 364 W C -0.869 175.634 176.519 -0.027 0.000 1.051 364 W CA -1.010 56.348 57.345 0.020 0.000 1.224 364 W CB 2.313 31.781 29.460 0.014 0.000 1.405 364 W HN 0.567 nan 8.180 nan 0.000 0.513 365 V N 2.123 122.133 119.914 0.159 0.000 2.823 365 V HA 0.777 4.897 4.120 0.000 0.000 0.312 365 V C -0.708 175.378 176.094 -0.013 0.000 1.072 365 V CA -0.766 61.569 62.300 0.057 0.000 0.937 365 V CB 1.874 33.704 31.823 0.012 0.000 1.013 365 V HN 0.564 nan 8.190 nan 0.000 0.430 366 A N 6.354 129.131 122.820 -0.072 0.000 2.478 366 A HA 0.595 4.915 4.320 0.000 0.000 0.327 366 A C 0.134 177.706 177.584 -0.019 0.000 1.431 366 A CA -0.419 51.522 52.037 -0.161 0.000 1.014 366 A CB -0.082 18.736 19.000 -0.303 0.000 1.143 366 A HN 0.807 nan 8.150 nan 0.000 0.532 367 R N 2.707 123.212 120.500 0.009 0.000 2.368 367 R HA 0.243 4.583 4.340 0.000 0.000 0.302 367 R C -0.351 175.989 176.300 0.066 0.000 1.002 367 R CA -0.337 55.780 56.100 0.028 0.000 0.929 367 R CB 0.748 31.045 30.300 -0.006 0.000 1.073 367 R HN 0.813 nan 8.270 nan 0.000 0.464 368 E N 3.543 123.767 120.200 0.040 0.000 2.360 368 E HA 0.039 4.389 4.350 0.000 0.000 0.269 368 E C -0.609 175.993 176.600 0.002 0.000 1.022 368 E CA -0.271 56.146 56.400 0.027 0.000 0.887 368 E CB 0.693 30.369 29.700 -0.041 0.000 0.990 368 E HN 0.441 nan 8.360 nan 0.000 0.426 369 R N 2.523 123.026 120.500 0.005 0.000 2.267 369 R HA 0.237 4.577 4.340 0.000 0.000 0.319 369 R C -0.548 175.732 176.300 -0.034 0.000 1.067 369 R CA -0.441 55.652 56.100 -0.012 0.000 0.936 369 R CB 0.667 30.959 30.300 -0.012 0.000 1.006 369 R HN 0.281 nan 8.270 nan 0.000 0.452 370 V N -0.746 119.145 119.914 -0.038 0.000 2.808 370 V HA 0.650 4.770 4.120 0.000 0.000 0.308 370 V C -0.122 175.948 176.094 -0.040 0.000 1.099 370 V CA -0.861 61.411 62.300 -0.047 0.000 0.920 370 V CB 1.990 33.777 31.823 -0.059 0.000 1.014 370 V HN 0.839 nan 8.190 nan 0.000 0.425 371 T N 1.672 116.202 114.554 -0.039 0.000 2.949 371 T HA 0.797 5.147 4.350 0.000 0.000 0.287 371 T C -2.745 171.935 174.700 -0.034 0.000 1.034 371 T CA -2.029 60.050 62.100 -0.034 0.000 1.018 371 T CB 1.253 70.103 68.868 -0.030 0.000 1.135 371 T HN 0.686 nan 8.240 nan 0.000 0.532 372 P HA 0.363 nan 4.420 nan 0.000 0.268 372 P C -1.220 176.063 177.300 -0.029 0.000 1.208 372 P CA -0.444 62.639 63.100 -0.028 0.000 0.777 372 P CB 0.361 32.046 31.700 -0.024 0.000 0.875 373 V N 4.178 124.075 119.914 -0.028 0.000 2.445 373 V HA 0.235 4.356 4.120 0.000 0.000 0.283 373 V C -2.202 173.878 176.094 -0.024 0.000 1.014 373 V CA -1.735 60.548 62.300 -0.028 0.000 0.852 373 V CB 1.508 33.312 31.823 -0.032 0.000 1.021 373 V HN 0.602 nan 8.190 nan 0.000 0.435 374 P HA 0.027 nan 4.420 nan 0.000 0.263 374 P C 1.034 178.323 177.300 -0.018 0.000 1.162 374 P CA 1.769 64.858 63.100 -0.018 0.000 0.758 374 P CB 0.633 32.323 31.700 -0.017 0.000 0.773 375 G N 2.169 110.959 108.800 -0.017 0.000 2.268 375 G HA2 -0.259 3.702 3.960 0.000 0.000 0.240 375 G HA3 -0.259 3.702 3.960 0.000 0.000 0.240 375 G C 0.239 175.129 174.900 -0.017 0.000 1.010 375 G CA 0.318 45.408 45.100 -0.016 0.000 0.618 375 G HN 0.868 nan 8.290 nan 0.000 0.516 376 Q N 1.369 121.157 119.800 -0.020 0.000 2.348 376 Q HA 0.399 4.739 4.340 0.000 0.000 0.331 376 Q C 1.464 177.452 176.000 -0.020 0.000 1.099 376 Q CA 0.656 56.446 55.803 -0.022 0.000 1.021 376 Q CB 0.463 29.186 28.738 -0.025 0.000 1.166 376 Q HN 0.485 nan 8.270 nan 0.000 0.393 377 L N 1.253 122.464 121.223 -0.020 0.000 1.973 377 L HA -0.015 4.326 4.340 0.000 0.000 0.208 377 L C 1.207 178.066 176.870 -0.018 0.000 1.073 377 L CA 1.315 56.144 54.840 -0.018 0.000 0.746 377 L CB -0.181 41.868 42.059 -0.017 0.000 0.891 377 L HN 0.661 nan 8.230 nan 0.000 0.433 378 R N -1.347 119.141 120.500 -0.020 0.000 2.912 378 R HA 0.412 4.752 4.340 0.000 0.000 0.262 378 R C -2.430 173.855 176.300 -0.025 0.000 1.057 378 R CA -1.961 54.127 56.100 -0.021 0.000 0.981 378 R CB 0.873 31.161 30.300 -0.019 0.000 1.201 378 R HN -0.168 nan 8.270 nan 0.000 0.484 379 P HA -0.062 nan 4.420 nan 0.000 0.267 379 P C -1.768 175.511 177.300 -0.035 0.000 1.201 379 P CA -0.664 62.418 63.100 -0.029 0.000 0.775 379 P CB 0.216 31.899 31.700 -0.029 0.000 0.854 380 P HA -0.183 nan 4.420 nan 0.000 0.201 380 P C -0.381 176.887 177.300 -0.054 0.000 1.046 380 P CA 1.073 64.144 63.100 -0.048 0.000 0.942 380 P CB -0.170 31.501 31.700 -0.049 0.000 0.733 381 V N -1.188 118.693 119.914 -0.055 0.000 3.592 381 V HA -0.080 4.040 4.120 0.000 0.000 0.448 381 V C 0.710 176.760 176.094 -0.075 0.000 0.679 381 V CA 0.226 62.491 62.300 -0.058 0.000 1.920 381 V CB -2.067 29.727 31.823 -0.049 0.000 2.362 381 V HN 0.795 nan 8.190 nan 0.000 0.492 382 G N 4.132 112.886 108.800 -0.076 0.000 2.572 382 G HA2 0.491 4.451 3.960 0.000 0.000 0.261 382 G HA3 0.491 4.451 3.960 0.000 0.000 0.261 382 G C 0.030 174.863 174.900 -0.112 0.000 1.197 382 G CA -0.688 44.350 45.100 -0.102 0.000 0.870 382 G HN 0.759 nan 8.290 nan 0.000 0.548 383 K N 0.008 120.288 120.400 -0.199 0.000 2.344 383 K HA 0.207 4.527 4.320 0.000 0.000 0.260 383 K C -0.185 176.433 176.600 0.031 0.000 0.988 383 K CA 0.670 56.821 56.287 -0.227 0.000 0.909 383 K CB 0.457 32.539 32.500 -0.696 0.000 0.968 383 K HN 0.533 nan 8.250 nan 0.000 0.505 384 E N 1.071 121.413 120.200 0.236 0.000 2.321 384 E HA 0.306 4.656 4.350 0.000 0.000 0.278 384 E C -1.256 175.560 176.600 0.360 0.000 0.902 384 E CA -0.493 56.059 56.400 0.252 0.000 0.758 384 E CB 1.736 31.531 29.700 0.158 0.000 1.213 384 E HN 0.251 nan 8.360 nan 0.000 0.426 385 L N 2.128 123.488 121.223 0.228 0.000 2.346 385 L HA 0.620 4.961 4.340 0.000 0.000 0.274 385 L C -0.739 176.175 176.870 0.073 0.000 1.007 385 L CA -1.187 53.735 54.840 0.136 0.000 0.818 385 L CB 1.997 44.095 42.059 0.064 0.000 1.284 385 L HN 0.266 nan 8.230 nan 0.000 0.424 386 V N 4.491 124.431 119.914 0.044 0.000 2.378 386 V HA 0.371 4.491 4.120 0.000 0.000 0.288 386 V C -0.050 175.991 176.094 -0.088 0.000 1.016 386 V CA -0.626 61.671 62.300 -0.005 0.000 0.840 386 V CB 1.553 33.359 31.823 -0.029 0.000 0.994 386 V HN 0.486 nan 8.190 nan 0.000 0.431 387 L N 5.519 126.706 121.223 -0.061 0.000 2.503 387 L HA 0.127 4.467 4.340 0.000 0.000 0.287 387 L C 1.644 178.424 176.870 -0.151 0.000 1.252 387 L CA 0.813 55.611 54.840 -0.071 0.000 0.835 387 L CB 0.059 42.155 42.059 0.063 0.000 1.099 387 L HN 0.633 nan 8.230 nan 0.000 0.516 388 D N 0.124 120.337 120.400 -0.311 0.000 2.378 388 D HA -0.138 4.502 4.640 0.000 0.000 0.222 388 D C -0.187 175.836 176.300 -0.462 0.000 0.980 388 D CA 0.976 54.724 54.000 -0.420 0.000 0.907 388 D CB -0.042 40.463 40.800 -0.492 0.000 0.899 388 D HN 0.340 nan 8.370 nan 0.000 0.527 389 Y N 0.799 121.144 120.300 0.076 0.000 2.504 389 Y HA 0.362 4.912 4.550 0.001 0.000 0.351 389 Y C 0.445 176.479 175.900 0.223 0.000 0.988 389 Y CA -0.511 57.692 58.100 0.171 0.000 1.239 389 Y CB 0.518 39.117 38.460 0.232 0.000 1.128 389 Y HN -0.180 nan 8.280 nan 0.000 0.525 390 I N 5.034 125.717 120.570 0.189 0.000 2.465 390 I HA 0.557 4.727 4.170 0.000 0.000 0.291 390 I C -1.222 174.966 176.117 0.119 0.000 1.014 390 I CA -0.804 60.547 61.300 0.085 0.000 1.093 390 I CB 1.046 39.026 38.000 -0.034 0.000 1.267 390 I HN 0.470 nan 8.210 nan 0.000 0.431 391 I N 6.048 126.697 120.570 0.131 0.000 2.530 391 I HA 0.391 4.562 4.170 0.000 0.000 0.297 391 I C -0.774 175.402 176.117 0.098 0.000 1.011 391 I CA -0.645 60.753 61.300 0.163 0.000 1.107 391 I CB 2.032 40.186 38.000 0.256 0.000 1.285 391 I HN 0.507 nan 8.210 nan 0.000 0.436 392 E N 5.664 125.847 120.200 -0.028 0.000 2.145 392 E HA 0.299 4.649 4.350 0.000 0.000 0.262 392 E C -0.799 175.720 176.600 -0.135 0.000 0.883 392 E CA -0.645 55.651 56.400 -0.173 0.000 0.748 392 E CB 1.061 30.465 29.700 -0.494 0.000 1.140 392 E HN 0.393 nan 8.360 nan 0.000 0.417 393 R N 3.931 124.467 120.500 0.059 0.000 2.349 393 R HA 0.393 4.733 4.340 0.000 0.000 0.299 393 R C -0.833 175.534 176.300 0.111 0.000 1.027 393 R CA -0.525 55.656 56.100 0.135 0.000 0.958 393 R CB 0.592 31.062 30.300 0.283 0.000 1.047 393 R HN 0.267 nan 8.270 nan 0.000 0.468 394 K N 4.596 125.093 120.400 0.162 0.000 2.601 394 K HA 0.282 4.603 4.320 0.000 0.000 0.249 394 K C -0.785 175.901 176.600 0.145 0.000 0.966 394 K CA -0.706 55.692 56.287 0.186 0.000 0.827 394 K CB 2.096 34.796 32.500 0.334 0.000 1.178 394 K HN 0.656 nan 8.250 nan 0.000 0.437 395 R N 1.895 122.456 120.500 0.101 0.000 2.539 395 R HA 0.176 4.516 4.340 0.000 0.000 0.275 395 R C 1.467 177.798 176.300 0.052 0.000 1.077 395 R CA -0.559 55.581 56.100 0.066 0.000 1.097 395 R CB 0.435 30.764 30.300 0.049 0.000 1.018 395 R HN 0.458 nan 8.270 nan 0.000 0.483 396 M N 2.407 122.021 119.600 0.023 0.000 2.108 396 M HA -0.246 4.234 4.480 0.000 0.000 0.257 396 M C 1.477 177.769 176.300 -0.014 0.000 1.071 396 M CA 2.008 57.304 55.300 -0.008 0.000 1.093 396 M CB -0.433 32.144 32.600 -0.039 0.000 1.345 396 M HN 0.682 nan 8.290 nan 0.000 0.403 397 D N -1.942 118.455 120.400 -0.005 0.000 2.264 397 D HA -0.170 4.470 4.640 0.000 0.000 0.208 397 D C 0.992 177.301 176.300 0.015 0.000 0.966 397 D CA 1.239 55.237 54.000 -0.003 0.000 0.864 397 D CB -0.639 40.163 40.800 0.002 0.000 0.933 397 D HN 0.361 nan 8.370 nan 0.000 0.499 398 D N 0.418 120.840 120.400 0.036 0.000 2.183 398 D HA -0.033 4.607 4.640 0.000 0.000 0.205 398 D C 2.165 178.509 176.300 0.073 0.000 0.962 398 D CA 0.055 54.090 54.000 0.059 0.000 0.849 398 D CB -0.263 40.583 40.800 0.078 0.000 0.978 398 D HN 0.141 nan 8.370 nan 0.000 0.488 399 L N 0.855 122.119 121.223 0.069 0.000 2.079 399 L HA -0.157 4.183 4.340 0.000 0.000 0.210 399 L C 2.101 178.944 176.870 -0.045 0.000 1.081 399 L CA 1.486 56.354 54.840 0.046 0.000 0.752 399 L CB -0.449 41.612 42.059 0.003 0.000 0.896 399 L HN 0.039 nan 8.230 nan 0.000 0.433 400 C N -0.373 118.901 119.300 -0.043 0.000 2.425 400 C HA -0.072 4.388 4.460 0.000 0.000 0.277 400 C C 2.769 177.744 174.990 -0.025 0.000 1.280 400 C CA 0.686 59.670 59.018 -0.057 0.000 1.744 400 C CB -1.910 25.805 27.740 -0.042 0.000 1.989 400 C HN 0.764 nan 8.230 nan 0.000 0.491 401 G N 0.339 109.145 108.800 0.010 0.000 2.402 401 G HA2 -0.167 3.794 3.960 0.000 0.000 0.216 401 G HA3 -0.167 3.794 3.960 0.000 0.000 0.216 401 G C 1.765 176.696 174.900 0.051 0.000 1.162 401 G CA 1.168 46.286 45.100 0.029 0.000 0.777 401 G HN 0.560 nan 8.290 nan 0.000 0.539 402 S N 0.744 116.497 115.700 0.087 0.000 2.370 402 S HA -0.082 4.388 4.470 0.000 0.000 0.226 402 S C 2.260 176.933 174.600 0.122 0.000 1.033 402 S CA 1.108 59.400 58.200 0.154 0.000 1.011 402 S CB -0.236 63.149 63.200 0.308 0.000 0.852 402 S HN 0.376 nan 8.310 nan 0.000 0.457 403 I N 1.002 121.585 120.570 0.022 0.000 2.252 403 I HA -0.118 4.053 4.170 0.000 0.000 0.245 403 I C 2.094 178.207 176.117 -0.007 0.000 1.102 403 I CA 1.070 62.349 61.300 -0.034 0.000 1.385 403 I CB -0.289 37.600 38.000 -0.184 0.000 1.064 403 I HN 0.221 nan 8.210 nan 0.000 0.414 404 I N 0.570 121.136 120.570 -0.007 0.000 2.252 404 I HA -0.267 3.903 4.170 0.000 0.000 0.245 404 I C 1.621 177.748 176.117 0.017 0.000 1.102 404 I CA 1.371 62.672 61.300 0.000 0.000 1.385 404 I CB -0.268 37.732 38.000 -0.001 0.000 1.064 404 I HN 0.214 nan 8.210 nan 0.000 0.414 405 D N 0.556 120.975 120.400 0.031 0.000 2.347 405 D HA 0.044 4.684 4.640 0.000 0.000 0.213 405 D C 1.432 177.761 176.300 0.049 0.000 0.985 405 D CA 0.945 54.968 54.000 0.038 0.000 0.879 405 D CB 0.141 40.967 40.800 0.045 0.000 0.919 405 D HN 0.406 nan 8.370 nan 0.000 0.526 406 G N 1.456 110.293 108.800 0.061 0.000 2.198 406 G HA2 -0.353 3.607 3.960 0.000 0.000 0.257 406 G HA3 -0.353 3.607 3.960 0.000 0.000 0.257 406 G C 0.942 175.898 174.900 0.094 0.000 1.042 406 G CA 0.147 45.290 45.100 0.073 0.000 0.791 406 G HN 0.369 nan 8.290 nan 0.000 0.502 407 R N -1.437 119.139 120.500 0.126 0.000 2.335 407 R HA 0.301 4.641 4.340 0.000 0.000 0.210 407 R C 1.994 178.400 176.300 0.176 0.000 0.892 407 R CA 0.115 56.292 56.100 0.127 0.000 1.048 407 R CB -0.033 30.334 30.300 0.111 0.000 1.067 407 R HN 0.330 nan 8.270 nan 0.000 0.524 408 F N 2.800 122.787 119.950 0.060 0.000 2.043 408 F HA -0.272 4.255 4.527 0.001 0.000 0.297 408 F C 2.063 177.915 175.800 0.086 0.000 1.118 408 F CA 1.863 59.909 58.000 0.076 0.000 1.202 408 F CB 0.028 39.048 39.000 0.033 0.000 0.965 408 F HN -0.199 nan 8.300 nan 0.000 0.482 409 R N -0.206 120.282 120.500 -0.020 0.000 2.115 409 R HA -0.137 4.204 4.340 0.000 0.000 0.226 409 R C 2.270 178.566 176.300 -0.006 0.000 1.100 409 R CA 1.295 57.326 56.100 -0.116 0.000 0.980 409 R CB -0.587 29.712 30.300 -0.001 0.000 0.875 409 R HN 0.508 nan 8.270 nan 0.000 0.445 410 E N 1.409 121.638 120.200 0.049 0.000 2.031 410 E HA -0.291 4.059 4.350 0.000 0.000 0.193 410 E C 2.085 178.784 176.600 0.166 0.000 0.994 410 E CA 1.360 57.831 56.400 0.118 0.000 0.800 410 E CB 0.046 29.797 29.700 0.086 0.000 0.752 410 E HN 0.298 nan 8.360 nan 0.000 0.447 411 Q N 0.423 120.279 119.800 0.092 0.000 2.061 411 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 411 Q C 2.107 178.171 176.000 0.107 0.000 0.984 411 Q CA 1.850 57.705 55.803 0.086 0.000 0.846 411 Q CB 0.035 28.819 28.738 0.076 0.000 0.902 411 Q HN 0.186 nan 8.270 nan 0.000 0.421 412 K N -0.350 120.076 120.400 0.044 0.000 2.147 412 K HA -0.169 4.151 4.320 0.000 0.000 0.205 412 K C 1.914 178.657 176.600 0.238 0.000 1.049 412 K CA 1.145 57.499 56.287 0.113 0.000 0.936 412 K CB -0.255 32.084 32.500 -0.269 0.000 0.722 412 K HN 0.221 nan 8.250 nan 0.000 0.446 413 F N 2.234 122.204 119.950 0.033 0.000 2.113 413 F HA -0.129 4.398 4.527 0.000 0.000 0.297 413 F C 2.082 177.923 175.800 0.069 0.000 1.103 413 F CA 1.327 59.356 58.000 0.049 0.000 1.248 413 F CB -0.108 38.900 39.000 0.014 0.000 0.999 413 F HN -0.169 nan 8.300 nan 0.000 0.475 414 R N 0.113 120.598 120.500 -0.026 0.000 2.105 414 R HA -0.157 4.183 4.340 0.000 0.000 0.239 414 R C 2.274 178.507 176.300 -0.112 0.000 1.135 414 R CA 1.847 57.861 56.100 -0.144 0.000 0.967 414 R CB -0.685 29.604 30.300 -0.018 0.000 0.861 414 R HN 0.356 nan 8.270 nan 0.000 0.442 415 L N 0.772 122.004 121.223 0.015 0.000 2.056 415 L HA -0.181 4.160 4.340 0.000 0.000 0.207 415 L C 2.266 179.113 176.870 -0.038 0.000 1.078 415 L CA 1.505 56.352 54.840 0.012 0.000 0.749 415 L CB -0.261 41.841 42.059 0.071 0.000 0.901 415 L HN 0.099 nan 8.230 nan 0.000 0.433 416 K N 0.363 120.784 120.400 0.035 0.000 2.001 416 K HA -0.211 4.109 4.320 0.000 0.000 0.214 416 K C 1.722 178.264 176.600 -0.095 0.000 1.050 416 K CA 1.863 58.160 56.287 0.016 0.000 0.934 416 K CB -0.313 32.236 32.500 0.082 0.000 0.718 416 K HN 0.375 nan 8.250 nan 0.000 0.443 417 R N 1.239 121.601 120.500 -0.229 0.000 2.404 417 R HA 0.048 4.388 4.340 0.000 0.000 0.236 417 R C 1.686 177.894 176.300 -0.152 0.000 1.044 417 R CA 0.764 56.729 56.100 -0.225 0.000 1.133 417 R CB -0.742 29.320 30.300 -0.397 0.000 1.142 417 R HN 0.356 nan 8.270 nan 0.000 0.512 418 C N -1.973 117.272 119.300 -0.092 0.000 2.618 418 C HA 0.487 4.948 4.460 0.000 0.000 0.264 418 C C 1.631 176.656 174.990 0.059 0.000 1.334 418 C CA 0.118 59.126 59.018 -0.016 0.000 1.731 418 C CB -0.360 27.424 27.740 0.072 0.000 1.852 418 C HN 0.723 nan 8.230 nan 0.000 0.566 419 G N 0.558 109.361 108.800 0.006 0.000 2.234 419 G HA2 -0.170 3.790 3.960 0.000 0.000 0.235 419 G HA3 -0.170 3.790 3.960 0.000 0.000 0.235 419 G C -0.414 174.472 174.900 -0.024 0.000 0.997 419 G CA 0.256 45.361 45.100 0.009 0.000 0.623 419 G HN 0.461 nan 8.290 nan 0.000 0.514 420 L N 1.792 122.988 121.223 -0.045 0.000 2.261 420 L HA 0.499 4.840 4.340 0.000 0.000 0.289 420 L C 1.766 178.557 176.870 -0.131 0.000 1.059 420 L CA -0.217 54.549 54.840 -0.123 0.000 0.816 420 L CB 1.021 42.970 42.059 -0.183 0.000 1.191 420 L HN 0.241 nan 8.230 nan 0.000 0.431 421 R N 1.859 122.278 120.500 -0.135 0.000 2.303 421 R HA -0.058 4.283 4.340 0.000 0.000 0.225 421 R C 0.006 176.230 176.300 -0.127 0.000 1.114 421 R CA 0.808 56.838 56.100 -0.116 0.000 1.007 421 R CB 0.063 30.301 30.300 -0.103 0.000 0.861 421 R HN 0.348 nan 8.270 nan 0.000 0.471 422 K N 0.977 121.266 120.400 -0.185 0.000 2.877 422 K HA 0.242 4.562 4.320 0.000 0.000 0.176 422 K C -2.600 173.971 176.600 -0.047 0.000 1.075 422 K CA -1.710 54.510 56.287 -0.111 0.000 0.939 422 K CB 1.677 34.049 32.500 -0.213 0.000 1.237 422 K HN 0.017 nan 8.250 nan 0.000 0.607 423 P HA 0.209 nan 4.420 nan 0.000 0.271 423 P C -0.124 177.127 177.300 -0.081 0.000 1.216 423 P CA -0.005 62.923 63.100 -0.286 0.000 0.771 423 P CB 1.014 32.212 31.700 -0.838 0.000 0.864 424 I N 2.790 123.415 120.570 0.091 0.000 2.740 424 I HA 0.358 4.529 4.170 0.000 0.000 0.303 424 I C -0.662 175.660 176.117 0.342 0.000 1.044 424 I CA -1.046 60.447 61.300 0.322 0.000 1.064 424 I CB 2.105 40.321 38.000 0.361 0.000 1.249 424 I HN 0.251 nan 8.210 nan 0.000 0.433 425 Y N 5.001 125.503 120.300 0.336 0.000 2.363 425 Y HA 0.486 5.036 4.550 0.000 0.000 0.325 425 Y C -1.083 174.931 175.900 0.189 0.000 0.984 425 Y CA -0.819 57.455 58.100 0.290 0.000 1.248 425 Y CB 1.560 40.224 38.460 0.340 0.000 1.116 425 Y HN 0.360 nan 8.280 nan 0.000 0.470 426 L N 6.854 128.237 121.223 0.266 0.000 2.255 426 L HA 0.599 4.939 4.340 0.000 0.000 0.289 426 L C -1.265 175.730 176.870 0.208 0.000 1.046 426 L CA -0.392 54.542 54.840 0.156 0.000 0.816 426 L CB 0.713 42.818 42.059 0.075 0.000 1.197 426 L HN 0.385 nan 8.230 nan 0.000 0.427 427 V N 6.011 126.025 119.914 0.168 0.000 2.357 427 V HA 0.480 4.601 4.120 0.000 0.000 0.284 427 V C 0.105 176.237 176.094 0.064 0.000 1.018 427 V CA -0.586 61.803 62.300 0.148 0.000 0.841 427 V CB 1.178 33.072 31.823 0.119 0.000 0.991 427 V HN 0.858 nan 8.190 nan 0.000 0.437 428 E N 3.621 123.859 120.200 0.063 0.000 2.396 428 E HA 0.485 4.836 4.350 0.000 0.000 0.251 428 E C 0.523 177.137 176.600 0.023 0.000 0.949 428 E CA -0.152 56.268 56.400 0.033 0.000 0.834 428 E CB 1.637 31.358 29.700 0.037 0.000 1.309 428 E HN 0.574 nan 8.360 nan 0.000 0.405 429 E N -0.964 119.244 120.200 0.013 0.000 3.912 429 E HA -0.353 3.997 4.350 0.000 0.000 0.335 429 E C 0.762 177.356 176.600 -0.010 0.000 0.654 429 E CA 1.182 57.584 56.400 0.003 0.000 1.177 429 E CB -2.199 27.504 29.700 0.005 0.000 1.650 429 E HN 1.021 nan 8.360 nan 0.000 0.430 430 C N -2.000 117.294 119.300 -0.010 0.000 3.935 430 C HA 0.039 4.500 4.460 0.000 0.000 0.293 430 C C 1.138 176.103 174.990 -0.042 0.000 1.507 430 C CA 1.067 60.072 59.018 -0.023 0.000 2.062 430 C CB -2.685 25.043 27.740 -0.020 0.000 1.288 430 C HN 1.604 nan 8.230 nan 0.000 0.735 431 G N -2.315 106.452 108.800 -0.055 0.000 2.440 431 G HA2 0.498 4.458 3.960 0.000 0.000 0.684 431 G HA3 0.498 4.458 3.960 0.000 0.000 0.684 431 G C -0.485 174.357 174.900 -0.098 0.000 1.309 431 G CA 0.461 45.503 45.100 -0.096 0.000 0.931 431 G HN 2.551 nan 8.290 nan 0.000 0.612 432 S N -2.012 113.588 115.700 -0.168 0.000 3.860 432 S HA 0.598 5.069 4.470 0.000 0.000 0.270 432 S C 1.923 176.412 174.600 -0.186 0.000 1.162 432 S CA 1.435 59.563 58.200 -0.120 0.000 1.725 432 S CB -0.778 62.391 63.200 -0.051 0.000 1.541 432 S HN 2.515 nan 8.310 nan 0.000 0.281 433 A N 0.867 123.658 122.820 -0.049 0.000 2.019 433 A HA 0.337 4.657 4.320 0.000 0.000 0.219 433 A C 1.986 179.561 177.584 -0.015 0.000 1.164 433 A CA 2.412 54.472 52.037 0.039 0.000 0.644 433 A CB -1.043 17.984 19.000 0.045 0.000 0.805 433 A HN 1.356 nan 8.150 nan 0.000 0.449 434 A N -0.994 121.764 122.820 -0.103 0.000 2.169 434 A HA 0.537 4.857 4.320 0.000 0.000 0.210 434 A C 2.045 179.513 177.584 -0.193 0.000 1.168 434 A CA 0.934 52.916 52.037 -0.092 0.000 0.813 434 A CB -0.520 18.447 19.000 -0.057 0.000 0.861 434 A HN 0.969 nan 8.150 nan 0.000 0.481 435 A N -0.021 122.567 122.820 -0.387 0.000 2.272 435 A HA 0.071 4.391 4.320 0.000 0.000 0.213 435 A C 1.176 178.521 177.584 -0.398 0.000 1.183 435 A CA 1.910 53.698 52.037 -0.414 0.000 0.719 435 A CB -0.699 18.034 19.000 -0.446 0.000 0.771 435 A HN 0.936 nan 8.150 nan 0.000 0.484 436 H N -6.530 112.527 119.070 -0.023 0.000 2.577 436 H HA 0.037 4.593 4.556 0.000 0.000 0.172 436 H C 0.917 176.233 175.328 -0.019 0.000 0.975 436 H CA 0.009 56.043 56.048 -0.022 0.000 0.772 436 H CB -1.095 28.656 29.762 -0.019 0.000 0.762 436 H HN 0.083 nan 8.280 nan 0.000 0.514 437 L N 1.152 122.586 121.223 0.352 0.000 2.129 437 L HA -0.026 4.314 4.340 0.000 0.000 0.212 437 L C 1.386 178.300 176.870 0.074 0.000 1.087 437 L CA 1.845 56.788 54.840 0.171 0.000 0.757 437 L CB -0.327 41.814 42.059 0.136 0.000 0.896 437 L HN 0.395 nan 8.230 nan 0.000 0.434 438 S N -1.505 114.223 115.700 0.047 0.000 3.096 438 S HA 0.356 4.826 4.470 0.000 0.000 0.169 438 S C 0.199 174.802 174.600 0.004 0.000 0.736 438 S CA -0.414 57.794 58.200 0.013 0.000 0.976 438 S CB 0.035 63.231 63.200 -0.006 0.000 0.705 438 S HN 0.029 nan 8.310 nan 0.000 0.666 439 I N 4.092 124.649 120.570 -0.020 0.000 2.529 439 I HA 0.231 4.401 4.170 0.000 0.000 0.284 439 I C -2.150 173.953 176.117 -0.023 0.000 1.082 439 I CA -2.017 59.262 61.300 -0.034 0.000 1.406 439 I CB 0.098 38.055 38.000 -0.071 0.000 1.405 439 I HN 0.216 nan 8.210 nan 0.000 0.548 440 P HA 0.004 nan 4.420 nan 0.000 0.269 440 P C 0.333 177.618 177.300 -0.024 0.000 1.209 440 P CA -0.155 62.943 63.100 -0.004 0.000 0.776 440 P CB 0.886 32.581 31.700 -0.008 0.000 0.876 441 E N 2.345 122.538 120.200 -0.012 0.000 2.118 441 E HA -0.211 4.140 4.350 0.000 0.000 0.195 441 E C 1.969 178.543 176.600 -0.043 0.000 0.992 441 E CA 2.277 58.658 56.400 -0.033 0.000 0.804 441 E CB -0.740 28.952 29.700 -0.014 0.000 0.741 441 E HN 0.503 nan 8.360 nan 0.000 0.458 442 S N -1.498 114.183 115.700 -0.032 0.000 2.400 442 S HA -0.187 4.283 4.470 0.000 0.000 0.232 442 S C 2.086 176.655 174.600 -0.051 0.000 1.025 442 S CA 1.713 59.892 58.200 -0.036 0.000 0.993 442 S CB -0.741 62.444 63.200 -0.026 0.000 0.808 442 S HN 0.260 nan 8.310 nan 0.000 0.478 443 T N 2.196 116.714 114.554 -0.059 0.000 2.937 443 T HA 0.280 4.630 4.350 0.000 0.000 0.260 443 T C 1.685 176.313 174.700 -0.120 0.000 1.051 443 T CA 0.859 62.911 62.100 -0.079 0.000 1.141 443 T CB -0.334 68.490 68.868 -0.073 0.000 0.879 443 T HN 0.285 nan 8.240 nan 0.000 0.459 444 L N 0.960 122.109 121.223 -0.123 0.000 1.976 444 L HA -0.181 4.159 4.340 0.000 0.000 0.209 444 L C 2.877 179.658 176.870 -0.149 0.000 1.071 444 L CA 1.702 56.445 54.840 -0.162 0.000 0.746 444 L CB -0.624 41.356 42.059 -0.132 0.000 0.890 444 L HN 0.300 nan 8.230 nan 0.000 0.432 445 Q N -0.313 119.424 119.800 -0.104 0.000 2.152 445 Q HA -0.326 4.014 4.340 0.000 0.000 0.206 445 Q C 2.198 178.147 176.000 -0.085 0.000 0.985 445 Q CA 2.082 57.834 55.803 -0.086 0.000 0.863 445 Q CB -0.029 28.671 28.738 -0.062 0.000 0.904 445 Q HN 0.299 nan 8.270 nan 0.000 0.422 446 Q N -0.145 119.605 119.800 -0.083 0.000 2.084 446 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 446 Q C 1.812 177.766 176.000 -0.077 0.000 0.978 446 Q CA 2.008 57.769 55.803 -0.069 0.000 0.844 446 Q CB -0.532 28.169 28.738 -0.061 0.000 0.898 446 Q HN 0.497 nan 8.270 nan 0.000 0.426 447 A N -0.105 122.638 122.820 -0.127 0.000 1.898 447 A HA -0.111 4.209 4.320 0.000 0.000 0.216 447 A C 2.116 179.648 177.584 -0.086 0.000 1.181 447 A CA 1.419 53.366 52.037 -0.149 0.000 0.620 447 A CB -0.657 18.058 19.000 -0.476 0.000 0.819 447 A HN 0.455 nan 8.150 nan 0.000 0.442 448 I N -0.594 119.896 120.570 -0.135 0.000 2.252 448 I HA -0.166 4.005 4.170 0.000 0.000 0.245 448 I C 2.196 178.258 176.117 -0.092 0.000 1.102 448 I CA 0.901 62.129 61.300 -0.120 0.000 1.385 448 I CB -0.209 37.723 38.000 -0.114 0.000 1.064 448 I HN 0.131 nan 8.210 nan 0.000 0.414 449 V N 0.875 120.744 119.914 -0.075 0.000 2.548 449 V HA -0.207 3.913 4.120 0.000 0.000 0.249 449 V C 1.966 178.027 176.094 -0.054 0.000 1.055 449 V CA 1.752 64.015 62.300 -0.062 0.000 1.065 449 V CB -0.877 30.915 31.823 -0.052 0.000 0.681 449 V HN 0.449 nan 8.190 nan 0.000 0.462 450 N N -0.096 118.575 118.700 -0.048 0.000 2.084 450 N HA -0.172 4.569 4.740 0.000 0.000 0.190 450 N C 1.849 177.312 175.510 -0.078 0.000 1.030 450 N CA 1.766 54.792 53.050 -0.040 0.000 0.849 450 N CB -0.182 38.300 38.487 -0.008 0.000 1.012 450 N HN 0.379 nan 8.380 nan 0.000 0.423 451 T N 0.914 115.402 114.554 -0.111 0.000 2.737 451 T HA -0.240 4.110 4.350 0.000 0.000 0.269 451 T C 1.794 176.397 174.700 -0.162 0.000 1.040 451 T CA 1.272 63.218 62.100 -0.257 0.000 1.142 451 T CB -0.189 68.490 68.868 -0.315 0.000 0.861 451 T HN 0.327 nan 8.240 nan 0.000 0.456 452 Q N 0.019 119.775 119.800 -0.073 0.000 1.946 452 Q HA -0.077 4.264 4.340 0.000 0.000 0.199 452 Q C 2.488 178.489 176.000 0.002 0.000 0.979 452 Q CA 1.330 57.123 55.803 -0.018 0.000 0.834 452 Q CB -0.122 28.583 28.738 -0.055 0.000 0.899 452 Q HN 0.362 nan 8.270 nan 0.000 0.431 453 V N 0.280 120.184 119.914 -0.017 0.000 2.270 453 V HA -0.213 3.907 4.120 0.000 0.000 0.245 453 V C 2.347 178.446 176.094 0.008 0.000 1.043 453 V CA 1.580 63.879 62.300 -0.002 0.000 1.014 453 V CB -0.502 31.314 31.823 -0.011 0.000 0.645 453 V HN 0.243 nan 8.190 nan 0.000 0.447 454 V N 0.076 119.984 119.914 -0.011 0.000 2.302 454 V HA -0.153 3.968 4.120 0.000 0.000 0.243 454 V C 2.132 178.228 176.094 0.003 0.000 1.036 454 V CA 1.963 64.260 62.300 -0.005 0.000 1.020 454 V CB -0.656 31.156 31.823 -0.019 0.000 0.657 454 V HN 0.535 nan 8.190 nan 0.000 0.453 455 D N 0.177 120.546 120.400 -0.051 0.000 2.277 455 D HA 0.047 4.687 4.640 0.000 0.000 0.208 455 D C 1.828 178.242 176.300 0.190 0.000 0.962 455 D CA 1.307 55.276 54.000 -0.051 0.000 0.865 455 D CB 0.123 40.627 40.800 -0.494 0.000 0.939 455 D HN 0.566 nan 8.370 nan 0.000 0.510 456 G N 0.716 109.623 108.800 0.178 0.000 2.147 456 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 456 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 456 G C 0.174 175.332 174.900 0.431 0.000 1.005 456 G CA -0.183 45.071 45.100 0.255 0.000 0.713 456 G HN 0.122 nan 8.290 nan 0.000 0.515 457 F N -0.686 119.333 119.950 0.114 0.000 2.390 457 F HA 0.688 5.215 4.527 0.000 0.000 0.307 457 F C 0.714 176.636 175.800 0.203 0.000 1.227 457 F CA -1.838 56.272 58.000 0.183 0.000 1.179 457 F CB 0.301 39.430 39.000 0.215 0.000 1.280 457 F HN 0.037 nan 8.300 nan 0.000 0.548 458 F N 1.531 121.675 119.950 0.323 0.000 2.332 458 F HA 0.523 5.051 4.527 0.000 0.000 0.368 458 F C -0.714 175.223 175.800 0.228 0.000 1.110 458 F CA -0.690 57.442 58.000 0.220 0.000 1.087 458 F CB 0.489 39.602 39.000 0.188 0.000 1.235 458 F HN -0.015 nan 8.300 nan 0.000 0.470 459 V N 6.012 125.842 119.914 -0.140 0.000 2.498 459 V HA 0.252 4.372 4.120 0.000 0.000 0.279 459 V C -0.404 175.605 176.094 -0.141 0.000 1.048 459 V CA -0.403 61.886 62.300 -0.018 0.000 0.967 459 V CB 1.368 33.156 31.823 -0.059 0.000 0.988 459 V HN 0.586 nan 8.190 nan 0.000 0.473 460 K N 5.704 126.131 120.400 0.045 0.000 2.559 460 K HA 0.474 4.794 4.320 0.000 0.000 0.249 460 K C -0.436 176.118 176.600 -0.076 0.000 0.958 460 K CA -0.370 55.897 56.287 -0.033 0.000 0.901 460 K CB 0.856 33.261 32.500 -0.159 0.000 1.124 460 K HN 0.599 nan 8.250 nan 0.000 0.437 461 R N 2.348 122.806 120.500 -0.070 0.000 2.349 461 R HA 0.578 4.918 4.340 0.000 0.000 0.299 461 R C -0.617 175.648 176.300 -0.058 0.000 1.027 461 R CA -0.845 55.227 56.100 -0.048 0.000 0.958 461 R CB 1.496 31.772 30.300 -0.039 0.000 1.047 461 R HN 0.290 nan 8.270 nan 0.000 0.468 462 V N 1.604 121.494 119.914 -0.040 0.000 3.141 462 V HA 0.154 4.274 4.120 0.000 0.000 0.312 462 V C 0.242 176.330 176.094 -0.010 0.000 1.157 462 V CA -0.595 61.687 62.300 -0.030 0.000 1.041 462 V CB 2.201 34.001 31.823 -0.038 0.000 1.071 462 V HN 0.805 nan 8.190 nan 0.000 0.441 463 Q N 0.487 120.286 119.800 -0.002 0.000 2.247 463 Q HA 0.235 4.575 4.340 0.000 0.000 0.211 463 Q C -0.664 175.340 176.000 0.006 0.000 0.861 463 Q CA 0.424 56.227 55.803 0.001 0.000 0.949 463 Q CB 0.586 29.325 28.738 0.001 0.000 1.115 463 Q HN 0.992 nan 8.270 nan 0.000 0.507 464 D N -4.396 116.010 120.400 0.010 0.000 2.926 464 D HA 0.156 4.796 4.640 0.000 0.000 0.282 464 D C 0.062 176.372 176.300 0.017 0.000 1.201 464 D CA -0.045 53.964 54.000 0.014 0.000 0.735 464 D CB -0.084 40.723 40.800 0.013 0.000 1.257 464 D HN -0.101 nan 8.370 nan 0.000 0.428 465 A N 0.621 123.453 122.820 0.020 0.000 1.869 465 A HA -0.273 4.047 4.320 0.000 0.000 0.218 465 A C 1.935 179.524 177.584 0.008 0.000 1.203 465 A CA 2.640 54.689 52.037 0.019 0.000 0.638 465 A CB -0.955 18.058 19.000 0.022 0.000 0.831 465 A HN 0.657 nan 8.150 nan 0.000 0.450 466 K N -0.532 119.873 120.400 0.008 0.000 2.074 466 K HA -0.254 4.066 4.320 0.000 0.000 0.209 466 K C 2.066 178.672 176.600 0.011 0.000 1.048 466 K CA 2.015 58.305 56.287 0.006 0.000 0.926 466 K CB -0.208 32.297 32.500 0.010 0.000 0.713 466 K HN 0.637 nan 8.250 nan 0.000 0.444 467 E N -0.304 119.906 120.200 0.017 0.000 2.150 467 E HA -0.119 4.231 4.350 0.000 0.000 0.193 467 E C 1.760 178.388 176.600 0.047 0.000 0.985 467 E CA 1.140 57.558 56.400 0.029 0.000 0.814 467 E CB 0.143 29.856 29.700 0.022 0.000 0.752 467 E HN 0.253 nan 8.360 nan 0.000 0.466 468 S N 0.093 115.809 115.700 0.027 0.000 2.383 468 S HA -0.120 4.351 4.470 0.000 0.000 0.227 468 S C 1.933 176.539 174.600 0.010 0.000 1.026 468 S CA 0.755 58.973 58.200 0.030 0.000 0.981 468 S CB -0.139 63.056 63.200 -0.007 0.000 0.818 468 S HN 0.444 nan 8.310 nan 0.000 0.472 469 A N 2.122 124.924 122.820 -0.030 0.000 1.859 469 A HA -0.038 4.282 4.320 0.000 0.000 0.217 469 A C 2.404 179.975 177.584 -0.023 0.000 1.198 469 A CA 2.020 54.019 52.037 -0.064 0.000 0.629 469 A CB -1.477 17.494 19.000 -0.048 0.000 0.830 469 A HN 0.527 nan 8.150 nan 0.000 0.446 470 A N -1.380 121.449 122.820 0.015 0.000 1.869 470 A HA -0.264 4.057 4.320 0.000 0.000 0.218 470 A C 2.167 179.775 177.584 0.040 0.000 1.203 470 A CA 2.199 54.254 52.037 0.030 0.000 0.638 470 A CB -1.213 17.814 19.000 0.045 0.000 0.831 470 A HN 0.915 nan 8.150 nan 0.000 0.450 471 Y N 0.595 120.872 120.300 -0.039 0.000 2.139 471 Y HA -0.253 4.297 4.550 0.000 0.000 0.282 471 Y C 2.013 177.901 175.900 -0.020 0.000 1.179 471 Y CA 1.990 60.067 58.100 -0.037 0.000 1.161 471 Y CB -0.400 38.044 38.460 -0.027 0.000 0.970 471 Y HN 0.263 nan 8.280 nan 0.000 0.511 472 L N -0.645 120.520 121.223 -0.097 0.000 1.994 472 L HA -0.251 4.089 4.340 0.000 0.000 0.208 472 L C 2.714 179.579 176.870 -0.007 0.000 1.071 472 L CA 2.089 56.875 54.840 -0.090 0.000 0.745 472 L CB -1.408 40.543 42.059 -0.179 0.000 0.892 472 L HN 0.398 nan 8.230 nan 0.000 0.431 473 T N -1.048 113.498 114.554 -0.014 0.000 2.580 473 T HA -0.273 4.077 4.350 0.000 0.000 0.265 473 T C 1.806 176.493 174.700 -0.022 0.000 1.063 473 T CA 1.683 63.796 62.100 0.022 0.000 1.170 473 T CB -0.889 67.993 68.868 0.023 0.000 0.863 473 T HN 0.216 nan 8.240 nan 0.000 0.418 474 I N 0.764 121.295 120.570 -0.065 0.000 2.181 474 I HA -0.230 3.940 4.170 0.000 0.000 0.247 474 I C 2.941 178.951 176.117 -0.177 0.000 1.081 474 I CA 1.748 63.001 61.300 -0.078 0.000 1.340 474 I CB -0.493 37.414 38.000 -0.153 0.000 1.036 474 I HN 0.292 nan 8.210 nan 0.000 0.417 475 M N -0.249 119.131 119.600 -0.368 0.000 2.175 475 M HA -0.139 4.341 4.480 0.000 0.000 0.264 475 M C 2.419 178.371 176.300 -0.580 0.000 1.063 475 M CA 1.834 56.787 55.300 -0.578 0.000 1.119 475 M CB -1.290 30.867 32.600 -0.738 0.000 1.377 475 M HN 0.266 nan 8.290 nan 0.000 0.415 476 T N 0.415 114.786 114.554 -0.304 0.000 2.674 476 T HA -0.138 4.212 4.350 0.000 0.000 0.265 476 T C 1.955 176.566 174.700 -0.148 0.000 1.039 476 T CA 1.318 63.291 62.100 -0.213 0.000 1.150 476 T CB -0.228 68.739 68.868 0.165 0.000 0.864 476 T HN 0.374 nan 8.240 nan 0.000 0.427 477 R N -0.042 120.434 120.500 -0.039 0.000 2.082 477 R HA -0.110 4.230 4.340 0.000 0.000 0.234 477 R C 2.408 178.685 176.300 -0.038 0.000 1.136 477 R CA 1.741 57.834 56.100 -0.011 0.000 0.935 477 R CB -0.675 29.644 30.300 0.032 0.000 0.842 477 R HN 0.392 nan 8.270 nan 0.000 0.430 478 Y N 1.146 121.338 120.300 -0.180 0.000 2.207 478 Y HA -0.172 4.379 4.550 0.000 0.000 0.287 478 Y C 2.240 178.036 175.900 -0.174 0.000 1.156 478 Y CA 1.121 59.116 58.100 -0.175 0.000 1.182 478 Y CB -0.399 37.930 38.460 -0.218 0.000 0.979 478 Y HN 0.037 nan 8.280 nan 0.000 0.521 479 L N -0.625 120.537 121.223 -0.103 0.000 2.141 479 L HA -0.265 4.075 4.340 0.000 0.000 0.209 479 L C 2.317 179.242 176.870 0.092 0.000 1.094 479 L CA 1.300 56.091 54.840 -0.081 0.000 0.763 479 L CB -0.469 41.370 42.059 -0.367 0.000 0.908 479 L HN 0.307 nan 8.230 nan 0.000 0.437 480 Q N -0.164 119.641 119.800 0.009 0.000 2.016 480 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 480 Q C 2.130 178.183 176.000 0.089 0.000 0.978 480 Q CA 1.183 57.025 55.803 0.066 0.000 0.833 480 Q CB 0.002 28.757 28.738 0.027 0.000 0.895 480 Q HN 0.349 nan 8.270 nan 0.000 0.427 481 K N 0.715 121.112 120.400 -0.004 0.000 2.283 481 K HA -0.070 4.250 4.320 0.000 0.000 0.202 481 K C 1.816 178.395 176.600 -0.035 0.000 1.048 481 K CA 0.803 57.066 56.287 -0.040 0.000 0.948 481 K CB -0.144 32.272 32.500 -0.141 0.000 0.742 481 K HN 0.263 nan 8.250 nan 0.000 0.458 482 L N -0.280 120.919 121.223 -0.040 0.000 2.554 482 L HA -0.014 4.326 4.340 0.000 0.000 0.226 482 L C 1.152 177.872 176.870 -0.250 0.000 1.137 482 L CA 0.600 55.355 54.840 -0.142 0.000 0.863 482 L CB -0.105 41.842 42.059 -0.186 0.000 0.985 482 L HN 0.079 nan 8.230 nan 0.000 0.451 483 Y N -1.951 118.363 120.300 0.024 0.000 2.444 483 Y HA 0.031 4.581 4.550 0.000 0.000 0.252 483 Y C 2.120 178.115 175.900 0.158 0.000 1.091 483 Y CA -0.440 57.711 58.100 0.085 0.000 1.276 483 Y CB 0.346 38.837 38.460 0.052 0.000 1.170 483 Y HN 0.006 nan 8.280 nan 0.000 0.517 484 Q N 0.697 120.628 119.800 0.219 0.000 2.195 484 Q HA -0.357 3.983 4.340 0.000 0.000 0.220 484 Q C 0.806 176.877 176.000 0.118 0.000 1.070 484 Q CA 2.245 58.132 55.803 0.140 0.000 0.945 484 Q CB -0.885 27.884 28.738 0.052 0.000 1.085 484 Q HN 0.387 nan 8.270 nan 0.000 0.452 485 N N -0.655 118.101 118.700 0.094 0.000 2.467 485 N HA 0.154 4.895 4.740 0.000 0.000 0.278 485 N C -1.579 173.994 175.510 0.104 0.000 1.306 485 N CA -0.136 52.953 53.050 0.066 0.000 0.905 485 N CB 0.303 38.806 38.487 0.027 0.000 1.236 485 N HN 0.123 nan 8.380 nan 0.000 0.509 486 C N -0.274 119.152 119.300 0.209 0.000 2.329 486 C HA 0.522 4.982 4.460 0.000 0.000 0.329 486 C C 0.625 175.804 174.990 0.315 0.000 1.275 486 C CA -0.888 58.274 59.018 0.240 0.000 1.726 486 C CB 0.657 28.565 27.740 0.279 0.000 2.291 486 C HN 0.380 nan 8.230 nan 0.000 0.514 487 T N 4.119 118.801 114.554 0.213 0.000 2.728 487 T HA 0.495 4.845 4.350 0.000 0.000 0.296 487 T C -0.583 174.221 174.700 0.174 0.000 0.940 487 T CA -0.396 61.798 62.100 0.156 0.000 1.013 487 T CB -0.314 68.552 68.868 -0.002 0.000 0.912 487 T HN 0.394 nan 8.240 nan 0.000 0.484 488 L N 7.027 128.366 121.223 0.193 0.000 2.260 488 L HA 0.465 4.806 4.340 0.000 0.000 0.289 488 L C 0.086 176.980 176.870 0.040 0.000 1.057 488 L CA -0.021 54.907 54.840 0.148 0.000 0.811 488 L CB 0.040 42.143 42.059 0.075 0.000 1.184 488 L HN 0.621 nan 8.230 nan 0.000 0.429 489 F N 1.518 121.516 119.950 0.080 0.000 2.192 489 F HA 0.582 5.109 4.527 0.000 0.000 0.269 489 F C 0.543 176.274 175.800 -0.114 0.000 0.946 489 F CA -0.093 57.923 58.000 0.027 0.000 1.139 489 F CB 0.834 39.838 39.000 0.005 0.000 1.877 489 F HN 0.443 nan 8.300 nan 0.000 0.571 490 C N 2.209 121.538 119.300 0.048 0.000 2.832 490 C HA 0.404 4.865 4.460 0.000 0.000 0.383 490 C C -0.023 174.863 174.990 -0.173 0.000 1.046 490 C CA -1.027 57.849 59.018 -0.237 0.000 1.242 490 C CB 0.558 27.826 27.740 -0.787 0.000 1.693 490 C HN 0.786 nan 8.230 nan 0.000 0.497 509 N N 0.700 119.406 118.700 0.010 0.000 2.384 509 N HA 0.566 5.306 4.740 0.000 0.000 0.301 509 N C 0.260 175.808 175.510 0.062 0.000 1.133 509 N CA 0.028 53.104 53.050 0.044 0.000 0.853 509 N CB 1.991 40.571 38.487 0.154 0.000 1.241 509 N HN 1.019 nan 8.380 nan 0.000 0.502 510 L N -0.866 120.437 121.223 0.132 0.000 3.843 510 L HA -0.263 4.077 4.340 0.000 0.000 0.411 510 L C 0.290 177.178 176.870 0.031 0.000 1.205 510 L CA 0.438 55.326 54.840 0.080 0.000 0.945 510 L CB -2.080 39.932 42.059 -0.078 0.000 1.929 510 L HN 0.836 nan 8.230 nan 0.000 0.934 511 S N -2.244 113.504 115.700 0.081 0.000 2.624 511 S HA 0.341 4.812 4.470 0.000 0.000 0.263 511 S C 0.779 175.487 174.600 0.179 0.000 1.287 511 S CA -0.257 57.989 58.200 0.077 0.000 0.990 511 S CB 1.809 65.025 63.200 0.028 0.000 0.950 511 S HN 0.292 nan 8.310 nan 0.000 0.561 512 C N 0.580 119.973 119.300 0.155 0.000 3.336 512 C HA 0.478 4.938 4.460 0.000 0.000 0.291 512 C C 1.428 176.529 174.990 0.185 0.000 1.363 512 C CA -0.308 58.841 59.018 0.217 0.000 1.737 512 C CB -0.766 27.125 27.740 0.252 0.000 2.274 512 C HN 0.871 nan 8.230 nan 0.000 0.663 513 S N 1.993 117.755 115.700 0.104 0.000 2.912 513 S HA 0.530 5.000 4.470 0.000 0.000 0.184 513 S C 0.061 174.670 174.600 0.016 0.000 1.390 513 S CA -0.281 57.959 58.200 0.065 0.000 1.088 513 S CB -0.722 62.480 63.200 0.003 0.000 1.284 513 S HN 0.400 nan 8.310 nan 0.000 0.502 514 L N 2.260 123.489 121.223 0.011 0.000 2.567 514 L HA 0.675 5.015 4.340 0.000 0.000 0.238 514 L C 0.510 177.343 176.870 -0.062 0.000 1.168 514 L CA -1.023 53.797 54.840 -0.034 0.000 0.817 514 L CB 0.487 42.521 42.059 -0.041 0.000 1.409 514 L HN 0.452 nan 8.230 nan 0.000 0.502 515 M N -0.112 119.453 119.600 -0.058 0.000 2.664 515 M HA 0.761 5.241 4.480 0.000 0.000 0.314 515 M C -0.567 175.725 176.300 -0.014 0.000 1.200 515 M CA -0.753 54.512 55.300 -0.058 0.000 0.916 515 M CB 1.824 34.413 32.600 -0.019 0.000 1.717 515 M HN 0.482 nan 8.290 nan 0.000 0.470 516 A N 1.501 124.315 122.820 -0.009 0.000 2.477 516 A HA 0.255 4.575 4.320 0.000 0.000 0.246 516 A C 0.423 178.146 177.584 0.231 0.000 1.078 516 A CA -0.422 51.704 52.037 0.148 0.000 0.770 516 A CB -0.250 18.867 19.000 0.196 0.000 1.011 516 A HN 0.957 nan 8.150 nan 0.000 0.494 517 F N 3.031 123.092 119.950 0.185 0.000 2.043 517 F HA -0.291 4.236 4.527 0.000 0.000 0.297 517 F C 2.704 178.665 175.800 0.267 0.000 1.121 517 F CA 3.220 61.355 58.000 0.224 0.000 1.199 517 F CB -0.580 38.522 39.000 0.171 0.000 0.968 517 F HN 0.693 nan 8.300 nan 0.000 0.478 518 T N -2.040 112.716 114.554 0.337 0.000 2.699 518 T HA -0.311 4.039 4.350 0.000 0.000 0.268 518 T C 1.906 176.645 174.700 0.065 0.000 1.036 518 T CA 1.663 63.874 62.100 0.185 0.000 1.147 518 T CB -0.922 68.077 68.868 0.219 0.000 0.862 518 T HN 0.587 nan 8.240 nan 0.000 0.446 519 E N -0.072 120.191 120.200 0.104 0.000 2.153 519 E HA -0.116 4.234 4.350 0.000 0.000 0.194 519 E C 1.814 178.455 176.600 0.068 0.000 0.988 519 E CA 0.998 57.451 56.400 0.088 0.000 0.811 519 E CB -0.222 29.526 29.700 0.079 0.000 0.746 519 E HN 0.667 nan 8.360 nan 0.000 0.466 520 F N 1.464 121.332 119.950 -0.136 0.000 2.128 520 F HA -0.053 4.475 4.527 0.000 0.000 0.295 520 F C 1.756 177.399 175.800 -0.262 0.000 1.100 520 F CA 1.579 59.450 58.000 -0.214 0.000 1.260 520 F CB -0.546 38.270 39.000 -0.306 0.000 1.009 520 F HN -0.073 nan 8.300 nan 0.000 0.476 521 N N -1.485 116.747 118.700 -0.780 0.000 2.520 521 N HA -0.196 4.544 4.740 0.000 0.000 0.185 521 N C 1.589 176.870 175.510 -0.381 0.000 1.068 521 N CA 0.550 53.134 53.050 -0.777 0.000 0.911 521 N CB -0.152 38.026 38.487 -0.515 0.000 0.961 521 N HN 0.436 nan 8.380 nan 0.000 0.446 522 Y N 0.520 120.626 120.300 -0.324 0.000 2.177 522 Y HA 0.124 4.674 4.550 0.000 0.000 0.291 522 Y C 2.331 178.109 175.900 -0.203 0.000 1.117 522 Y CA 1.651 59.634 58.100 -0.195 0.000 1.114 522 Y CB -0.871 37.522 38.460 -0.111 0.000 1.017 522 Y HN -0.102 nan 8.280 nan 0.000 0.505 523 G N 0.503 109.134 108.800 -0.281 0.000 2.469 523 G HA2 -0.346 3.614 3.960 0.000 0.000 0.219 523 G HA3 -0.346 3.614 3.960 0.000 0.000 0.219 523 G C 1.794 176.465 174.900 -0.381 0.000 1.150 523 G CA 1.424 46.319 45.100 -0.342 0.000 0.763 523 G HN 0.662 nan 8.290 nan 0.000 0.561 524 A N 0.860 123.415 122.820 -0.442 0.000 1.851 524 A HA -0.052 4.268 4.320 0.000 0.000 0.216 524 A C 2.411 179.801 177.584 -0.323 0.000 1.195 524 A CA 1.569 53.356 52.037 -0.416 0.000 0.622 524 A CB -0.603 18.022 19.000 -0.624 0.000 0.831 524 A HN 0.447 nan 8.150 nan 0.000 0.444 525 I N -1.012 119.358 120.570 -0.332 0.000 2.335 525 I HA -0.280 3.890 4.170 0.000 0.000 0.251 525 I C 2.419 178.383 176.117 -0.255 0.000 1.129 525 I CA 1.971 63.124 61.300 -0.245 0.000 1.402 525 I CB -0.146 37.735 38.000 -0.199 0.000 1.069 525 I HN 0.357 nan 8.210 nan 0.000 0.424 526 K N 0.430 120.600 120.400 -0.384 0.000 2.057 526 K HA -0.162 4.158 4.320 0.000 0.000 0.206 526 K C 1.899 178.372 176.600 -0.211 0.000 1.050 526 K CA 1.385 57.460 56.287 -0.354 0.000 0.935 526 K CB -0.044 32.127 32.500 -0.549 0.000 0.715 526 K HN 0.388 nan 8.250 nan 0.000 0.439 527 N N 1.606 120.180 118.700 -0.209 0.000 2.084 527 N HA -0.183 4.557 4.740 0.000 0.000 0.190 527 N C 1.109 176.576 175.510 -0.072 0.000 1.030 527 N CA 1.340 54.308 53.050 -0.137 0.000 0.849 527 N CB -0.157 38.225 38.487 -0.176 0.000 1.012 527 N HN 0.336 nan 8.380 nan 0.000 0.423 528 K N 0.151 120.500 120.400 -0.086 0.000 2.706 528 K HA 0.123 4.443 4.320 0.000 0.000 0.217 528 K C -0.090 176.494 176.600 -0.027 0.000 1.019 528 K CA -0.145 56.120 56.287 -0.036 0.000 1.181 528 K CB -0.350 32.120 32.500 -0.049 0.000 0.940 528 K HN 0.002 nan 8.250 nan 0.000 0.491 529 C N 1.663 120.944 119.300 -0.032 0.000 2.355 529 C HA 0.336 4.796 4.460 0.000 0.000 0.332 529 C C -0.585 174.407 174.990 0.005 0.000 1.255 529 C CA -0.448 58.556 59.018 -0.024 0.000 1.792 529 C CB 0.929 28.639 27.740 -0.051 0.000 2.300 529 C HN 0.661 nan 8.230 nan 0.000 0.515 530 Q N 2.575 122.383 119.800 0.013 0.000 2.257 530 Q HA 0.580 4.920 4.340 0.000 0.000 0.262 530 Q C -0.026 175.990 176.000 0.026 0.000 0.997 530 Q CA -0.377 55.443 55.803 0.027 0.000 0.873 530 Q CB 2.019 30.776 28.738 0.033 0.000 1.312 530 Q HN 0.848 nan 8.270 nan 0.000 0.450 531 T N -2.900 111.675 114.554 0.034 0.000 2.952 531 T HA 0.296 4.647 4.350 0.000 0.000 0.286 531 T C 1.034 175.763 174.700 0.048 0.000 1.024 531 T CA -0.808 61.313 62.100 0.035 0.000 1.029 531 T CB 1.044 69.933 68.868 0.036 0.000 1.094 531 T HN 0.281 nan 8.240 nan 0.000 0.515 532 V N 1.692 121.633 119.914 0.045 0.000 2.392 532 V HA -0.180 3.940 4.120 0.000 0.000 0.249 532 V C 2.908 179.063 176.094 0.101 0.000 1.059 532 V CA 2.371 64.703 62.300 0.054 0.000 1.051 532 V CB -1.067 30.772 31.823 0.027 0.000 0.658 532 V HN 0.965 nan 8.190 nan 0.000 0.455 533 R N 0.336 120.900 120.500 0.107 0.000 2.193 533 R HA -0.054 4.286 4.340 0.000 0.000 0.213 533 R C 1.851 178.232 176.300 0.136 0.000 1.055 533 R CA 1.337 57.533 56.100 0.161 0.000 0.995 533 R CB -0.420 29.953 30.300 0.121 0.000 0.893 533 R HN 0.508 nan 8.270 nan 0.000 0.459 534 E N 1.113 121.366 120.200 0.089 0.000 2.047 534 E HA -0.115 4.235 4.350 0.000 0.000 0.191 534 E C 2.025 178.671 176.600 0.076 0.000 0.987 534 E CA 1.504 57.940 56.400 0.060 0.000 0.799 534 E CB 0.030 29.756 29.700 0.044 0.000 0.752 534 E HN 0.144 nan 8.360 nan 0.000 0.449 535 V N 1.233 121.209 119.914 0.103 0.000 2.358 535 V HA -0.232 3.888 4.120 0.000 0.000 0.246 535 V C 1.991 178.205 176.094 0.199 0.000 1.047 535 V CA 1.598 63.969 62.300 0.119 0.000 1.035 535 V CB -0.543 31.343 31.823 0.105 0.000 0.658 535 V HN 0.293 nan 8.190 nan 0.000 0.452 536 F N 1.018 120.989 119.950 0.035 0.000 2.126 536 F HA -0.252 4.275 4.527 0.000 0.000 0.299 536 F C 2.372 178.199 175.800 0.045 0.000 1.096 536 F CA 1.209 59.236 58.000 0.044 0.000 1.255 536 F CB -0.092 38.928 39.000 0.032 0.000 0.997 536 F HN 0.162 nan 8.300 nan 0.000 0.479 537 A N 0.687 123.491 122.820 -0.026 0.000 1.873 537 A HA -0.177 4.143 4.320 0.000 0.000 0.215 537 A C 2.146 179.692 177.584 -0.064 0.000 1.186 537 A CA 1.187 53.142 52.037 -0.136 0.000 0.616 537 A CB -0.612 18.343 19.000 -0.074 0.000 0.823 537 A HN 0.276 nan 8.150 nan 0.000 0.442 538 R N -0.048 120.454 120.500 0.003 0.000 2.105 538 R HA -0.148 4.192 4.340 0.000 0.000 0.239 538 R C 2.198 178.518 176.300 0.033 0.000 1.135 538 R CA 1.771 57.879 56.100 0.014 0.000 0.967 538 R CB -0.810 29.509 30.300 0.032 0.000 0.861 538 R HN 0.770 nan 8.270 nan 0.000 0.442 539 Q N 0.103 119.952 119.800 0.081 0.000 2.119 539 Q HA -0.013 4.327 4.340 0.000 0.000 0.201 539 Q C 2.304 178.360 176.000 0.092 0.000 0.972 539 Q CA 0.936 56.813 55.803 0.123 0.000 0.847 539 Q CB -0.067 28.821 28.738 0.251 0.000 0.903 539 Q HN 0.283 nan 8.270 nan 0.000 0.433 540 L N -0.005 121.226 121.223 0.014 0.000 2.093 540 L HA -0.141 4.200 4.340 0.000 0.000 0.208 540 L C 2.283 179.140 176.870 -0.021 0.000 1.085 540 L CA 0.887 55.712 54.840 -0.024 0.000 0.755 540 L CB -0.296 41.644 42.059 -0.199 0.000 0.904 540 L HN 0.333 nan 8.230 nan 0.000 0.435 541 M N -0.810 118.769 119.600 -0.035 0.000 2.632 541 M HA -0.148 4.332 4.480 0.000 0.000 0.256 541 M C 1.628 177.922 176.300 -0.011 0.000 1.080 541 M CA 0.850 56.133 55.300 -0.029 0.000 1.084 541 M CB -0.163 32.417 32.600 -0.033 0.000 1.439 541 M HN 0.245 nan 8.290 nan 0.000 0.509 542 Q N 0.302 120.105 119.800 0.005 0.000 2.472 542 Q HA 0.184 4.525 4.340 0.000 0.000 0.208 542 Q C 0.447 176.447 176.000 0.001 0.000 0.958 542 Q CA 0.629 56.436 55.803 0.007 0.000 0.932 542 Q CB -0.079 28.669 28.738 0.018 0.000 1.007 542 Q HN 0.532 nan 8.270 nan 0.000 0.508 543 I N 1.189 121.759 120.570 0.000 0.000 2.312 543 I HA 0.044 4.214 4.170 0.000 0.000 0.291 543 I C 0.434 176.543 176.117 -0.012 0.000 1.031 543 I CA -0.467 60.831 61.300 -0.004 0.000 1.293 543 I CB 1.057 39.061 38.000 0.007 0.000 1.403 543 I HN -0.143 nan 8.210 nan 0.000 0.484 544 S N 4.836 120.529 115.700 -0.012 0.000 2.546 544 S HA 0.261 4.731 4.470 0.000 0.000 0.290 544 S C 1.030 175.619 174.600 -0.018 0.000 1.262 544 S CA 1.010 59.202 58.200 -0.014 0.000 1.083 544 S CB 0.012 63.206 63.200 -0.010 0.000 0.859 544 S HN 1.051 nan 8.310 nan 0.000 0.495 545 G N 3.102 111.887 108.800 -0.025 0.000 2.316 545 G HA2 -0.208 3.752 3.960 0.000 0.000 0.203 545 G HA3 -0.208 3.752 3.960 0.000 0.000 0.203 545 G C -0.019 174.843 174.900 -0.063 0.000 0.999 545 G CA -0.116 44.964 45.100 -0.034 0.000 0.649 545 G HN 0.941 nan 8.290 nan 0.000 0.489 546 V N 3.802 123.679 119.914 -0.061 0.000 2.313 546 V HA 0.524 4.644 4.120 0.000 0.000 0.252 546 V C 1.110 177.157 176.094 -0.078 0.000 1.112 546 V CA 0.152 62.398 62.300 -0.089 0.000 0.984 546 V CB 0.436 32.217 31.823 -0.070 0.000 1.157 546 V HN 0.841 nan 8.190 nan 0.000 0.493 547 S N 3.650 119.296 115.700 -0.089 0.000 2.614 547 S HA 0.355 4.825 4.470 0.000 0.000 0.265 547 S C 1.624 176.193 174.600 -0.052 0.000 1.303 547 S CA 0.028 58.197 58.200 -0.050 0.000 1.000 547 S CB 1.478 64.667 63.200 -0.018 0.000 0.935 547 S HN 0.755 nan 8.310 nan 0.000 0.551 548 G N 0.592 109.373 108.800 -0.031 0.000 2.475 548 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 548 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 548 G C 0.946 175.837 174.900 -0.015 0.000 1.125 548 G CA 0.897 45.977 45.100 -0.033 0.000 0.755 548 G HN 0.778 nan 8.290 nan 0.000 0.565 549 D N 0.632 121.046 120.400 0.022 0.000 2.144 549 D HA -0.048 4.593 4.640 0.000 0.000 0.199 549 D C 2.548 178.903 176.300 0.091 0.000 0.984 549 D CA 0.870 54.922 54.000 0.087 0.000 0.834 549 D CB -0.076 40.834 40.800 0.184 0.000 0.955 549 D HN 0.364 nan 8.370 nan 0.000 0.465 550 K N 0.577 120.955 120.400 -0.037 0.000 2.155 550 K HA 0.073 4.393 4.320 0.000 0.000 0.203 550 K C 2.136 178.680 176.600 -0.094 0.000 1.052 550 K CA 0.807 56.990 56.287 -0.173 0.000 0.948 550 K CB 0.069 32.309 32.500 -0.432 0.000 0.728 550 K HN -0.019 nan 8.250 nan 0.000 0.448 551 A N 1.967 124.730 122.820 -0.095 0.000 1.933 551 A HA -0.097 4.223 4.320 0.000 0.000 0.218 551 A C 2.430 179.958 177.584 -0.093 0.000 1.175 551 A CA 1.798 53.762 52.037 -0.120 0.000 0.628 551 A CB -0.602 18.326 19.000 -0.120 0.000 0.814 551 A HN 0.318 nan 8.150 nan 0.000 0.444 552 A N -0.180 122.614 122.820 -0.043 0.000 1.898 552 A HA 0.222 4.542 4.320 0.000 0.000 0.216 552 A C 2.503 180.084 177.584 -0.005 0.000 1.181 552 A CA 1.913 53.937 52.037 -0.023 0.000 0.620 552 A CB -1.007 17.990 19.000 -0.004 0.000 0.819 552 A HN 0.992 nan 8.150 nan 0.000 0.442 553 A N -0.454 122.388 122.820 0.036 0.000 1.851 553 A HA -0.093 4.227 4.320 0.000 0.000 0.216 553 A C 2.359 180.004 177.584 0.101 0.000 1.195 553 A CA 2.017 54.103 52.037 0.081 0.000 0.622 553 A CB -1.306 17.800 19.000 0.177 0.000 0.831 553 A HN 1.028 nan 8.150 nan 0.000 0.444 554 V N -0.585 119.381 119.914 0.086 0.000 2.490 554 V HA -0.174 3.946 4.120 0.000 0.000 0.250 554 V C 2.198 178.357 176.094 0.109 0.000 1.061 554 V CA 2.243 64.622 62.300 0.131 0.000 1.064 554 V CB -0.514 31.338 31.823 0.048 0.000 0.670 554 V HN 0.414 nan 8.190 nan 0.000 0.461 555 L N 0.199 121.431 121.223 0.015 0.000 2.376 555 L HA 0.017 4.357 4.340 0.000 0.000 0.219 555 L C 2.513 179.377 176.870 -0.009 0.000 1.133 555 L CA 1.493 56.354 54.840 0.036 0.000 0.816 555 L CB -0.727 41.332 42.059 0.001 0.000 0.933 555 L HN 0.363 nan 8.230 nan 0.000 0.449 556 E N -1.079 119.067 120.200 -0.090 0.000 2.208 556 E HA -0.154 4.196 4.350 0.000 0.000 0.193 556 E C 1.900 178.293 176.600 -0.345 0.000 0.988 556 E CA 0.885 57.157 56.400 -0.212 0.000 0.828 556 E CB -0.072 29.452 29.700 -0.293 0.000 0.763 556 E HN 0.621 nan 8.360 nan 0.000 0.478 557 H N -1.225 117.699 119.070 -0.242 0.000 2.431 557 H HA 0.042 4.598 4.556 0.000 0.000 0.295 557 H C 0.083 174.860 175.328 -0.918 0.000 1.038 557 H CA 0.807 56.492 56.048 -0.604 0.000 1.360 557 H CB 0.395 29.748 29.762 -0.681 0.000 1.433 557 H HN 0.094 nan 8.280 nan 0.000 0.536 558 Y N 0.395 120.780 120.300 0.142 0.000 2.344 558 Y HA 0.120 4.670 4.550 0.000 0.000 0.328 558 Y C 1.039 177.049 175.900 0.183 0.000 1.067 558 Y CA -0.790 57.383 58.100 0.122 0.000 1.247 558 Y CB 1.411 39.938 38.460 0.112 0.000 1.113 558 Y HN -0.021 nan 8.280 nan 0.000 0.465 559 S N -0.075 115.753 115.700 0.214 0.000 2.507 559 S HA 0.015 4.485 4.470 0.000 0.000 0.235 559 S C 0.700 175.457 174.600 0.263 0.000 0.988 559 S CA 0.989 59.308 58.200 0.199 0.000 0.944 559 S CB -0.273 62.984 63.200 0.095 0.000 0.762 559 S HN 0.713 nan 8.310 nan 0.000 0.526 560 T N -3.714 110.935 114.554 0.159 0.000 2.841 560 T HA 0.545 4.895 4.350 0.000 0.000 0.296 560 T C 0.521 174.786 174.700 -0.725 0.000 1.166 560 T CA -0.180 61.807 62.100 -0.189 0.000 1.007 560 T CB 1.310 70.090 68.868 -0.146 0.000 1.253 560 T HN -0.028 nan 8.240 nan 0.000 0.511 561 V N 1.140 120.234 119.914 -1.366 0.000 2.515 561 V HA -0.042 4.079 4.120 0.000 0.000 0.250 561 V C 2.554 178.346 176.094 -0.503 0.000 1.058 561 V CA 2.712 64.263 62.300 -1.248 0.000 1.064 561 V CB -0.531 30.730 31.823 -0.935 0.000 0.675 561 V HN 1.058 nan 8.190 nan 0.000 0.461 562 S N 0.321 115.823 115.700 -0.330 0.000 2.383 562 S HA -0.180 4.290 4.470 0.000 0.000 0.229 562 S C 2.189 176.717 174.600 -0.120 0.000 1.030 562 S CA 2.210 60.311 58.200 -0.164 0.000 1.002 562 S CB -0.352 62.782 63.200 -0.110 0.000 0.829 562 S HN 0.951 nan 8.310 nan 0.000 0.467 563 S N 0.876 116.513 115.700 -0.106 0.000 2.425 563 S HA 0.046 4.516 4.470 0.000 0.000 0.225 563 S C 1.787 176.297 174.600 -0.150 0.000 1.024 563 S CA 0.747 58.930 58.200 -0.029 0.000 0.951 563 S CB -0.594 62.670 63.200 0.107 0.000 0.796 563 S HN 0.426 nan 8.310 nan 0.000 0.498 564 L N 1.650 122.722 121.223 -0.252 0.000 2.046 564 L HA 0.139 4.479 4.340 0.000 0.000 0.208 564 L C 2.187 178.847 176.870 -0.350 0.000 1.077 564 L CA 1.477 55.991 54.840 -0.544 0.000 0.747 564 L CB -0.688 41.160 42.059 -0.353 0.000 0.896 564 L HN 0.325 nan 8.230 nan 0.000 0.432 565 L N -0.983 120.154 121.223 -0.143 0.000 2.017 565 L HA -0.246 4.094 4.340 0.000 0.000 0.208 565 L C 2.679 179.557 176.870 0.012 0.000 1.073 565 L CA 1.712 56.574 54.840 0.036 0.000 0.745 565 L CB -0.613 41.452 42.059 0.009 0.000 0.894 565 L HN 0.425 nan 8.230 nan 0.000 0.432 566 Q N -0.267 119.504 119.800 -0.047 0.000 2.152 566 Q HA -0.258 4.082 4.340 0.000 0.000 0.206 566 Q C 2.227 178.203 176.000 -0.040 0.000 0.985 566 Q CA 1.972 57.760 55.803 -0.024 0.000 0.863 566 Q CB -0.065 28.664 28.738 -0.016 0.000 0.904 566 Q HN 0.556 nan 8.270 nan 0.000 0.422 567 A N -0.596 122.131 122.820 -0.155 0.000 1.898 567 A HA -0.173 4.148 4.320 0.000 0.000 0.216 567 A C 1.658 179.151 177.584 -0.152 0.000 1.181 567 A CA 1.122 53.031 52.037 -0.212 0.000 0.620 567 A CB -0.802 17.855 19.000 -0.572 0.000 0.819 567 A HN 0.480 nan 8.150 nan 0.000 0.442 568 Y N 0.083 120.310 120.300 -0.122 0.000 2.165 568 Y HA -0.204 4.346 4.550 0.000 0.000 0.286 568 Y C 2.282 178.181 175.900 -0.002 0.000 1.155 568 Y CA 1.758 59.836 58.100 -0.037 0.000 1.164 568 Y CB -0.574 37.891 38.460 0.008 0.000 0.978 568 Y HN 0.515 nan 8.280 nan 0.000 0.513 569 D N -0.323 120.173 120.400 0.159 0.000 2.224 569 D HA -0.144 4.497 4.640 0.000 0.000 0.205 569 D C 1.940 178.278 176.300 0.062 0.000 0.965 569 D CA 0.904 54.961 54.000 0.094 0.000 0.852 569 D CB -0.027 40.811 40.800 0.064 0.000 0.947 569 D HN 0.031 nan 8.370 nan 0.000 0.494 570 K N -0.484 119.943 120.400 0.045 0.000 2.362 570 K HA 0.037 4.357 4.320 0.000 0.000 0.200 570 K C 0.083 176.704 176.600 0.034 0.000 1.046 570 K CA 0.198 56.504 56.287 0.031 0.000 0.952 570 K CB -0.179 32.334 32.500 0.022 0.000 0.753 570 K HN 0.199 nan 8.250 nan 0.000 0.466 571 C N -0.436 118.892 119.300 0.046 0.000 2.633 571 C HA 0.186 4.646 4.460 0.000 0.000 0.345 571 C C 1.963 176.979 174.990 0.043 0.000 1.384 571 C CA -0.150 58.894 59.018 0.044 0.000 2.418 571 C CB 1.214 28.992 27.740 0.065 0.000 2.425 571 C HN 0.635 nan 8.230 nan 0.000 0.705 572 S N 0.180 115.899 115.700 0.033 0.000 3.036 572 S HA 0.088 4.558 4.470 0.000 0.000 0.194 572 S C 0.853 175.470 174.600 0.028 0.000 0.797 572 S CA 0.494 58.710 58.200 0.028 0.000 0.822 572 S CB -0.888 62.323 63.200 0.019 0.000 0.810 572 S HN 0.777 nan 8.310 nan 0.000 0.629 573 S N 1.087 116.797 115.700 0.017 0.000 2.569 573 S HA 0.118 4.588 4.470 0.000 0.000 0.274 573 S C 1.003 175.610 174.600 0.012 0.000 1.353 573 S CA -0.242 57.965 58.200 0.010 0.000 1.023 573 S CB 0.235 63.434 63.200 -0.003 0.000 0.876 573 S HN 0.470 nan 8.310 nan 0.000 0.540 574 E N 1.486 121.693 120.200 0.010 0.000 2.060 574 E HA -0.058 4.293 4.350 0.000 0.000 0.189 574 E C 2.242 178.779 176.600 -0.105 0.000 0.974 574 E CA 1.668 58.077 56.400 0.015 0.000 0.808 574 E CB -1.010 28.730 29.700 0.068 0.000 0.768 574 E HN 0.964 nan 8.360 nan 0.000 0.453 575 T N -0.652 113.849 114.554 -0.087 0.000 2.996 575 T HA -0.138 4.212 4.350 0.000 0.000 0.271 575 T C 1.689 176.304 174.700 -0.140 0.000 1.126 575 T CA 1.382 63.402 62.100 -0.133 0.000 1.103 575 T CB 0.041 68.871 68.868 -0.064 0.000 0.870 575 T HN 0.157 nan 8.240 nan 0.000 0.528 576 E N 1.533 121.676 120.200 -0.095 0.000 2.008 576 E HA -0.146 4.205 4.350 0.000 0.000 0.191 576 E C 2.173 178.724 176.600 -0.082 0.000 0.986 576 E CA 0.929 57.291 56.400 -0.063 0.000 0.807 576 E CB -0.057 29.630 29.700 -0.022 0.000 0.766 576 E HN 0.565 nan 8.360 nan 0.000 0.450 577 K N 0.761 121.126 120.400 -0.060 0.000 2.034 577 K HA -0.263 4.057 4.320 0.000 0.000 0.214 577 K C 2.246 178.751 176.600 -0.158 0.000 1.051 577 K CA 1.842 58.166 56.287 0.061 0.000 0.931 577 K CB -0.378 32.262 32.500 0.233 0.000 0.715 577 K HN 0.255 nan 8.250 nan 0.000 0.446 578 E N 1.297 121.051 120.200 -0.743 0.000 2.284 578 E HA -0.249 4.101 4.350 0.000 0.000 0.200 578 E C 1.218 177.677 176.600 -0.236 0.000 1.008 578 E CA 1.462 57.357 56.400 -0.841 0.000 0.829 578 E CB 0.159 29.402 29.700 -0.761 0.000 0.744 578 E HN 0.289 nan 8.360 nan 0.000 0.491 579 K N -0.602 119.713 120.400 -0.142 0.000 2.399 579 K HA 0.052 4.372 4.320 0.000 0.000 0.196 579 K C 1.796 178.378 176.600 -0.030 0.000 1.103 579 K CA 0.156 56.407 56.287 -0.060 0.000 0.986 579 K CB 0.090 32.556 32.500 -0.056 0.000 0.952 579 K HN 0.014 nan 8.250 nan 0.000 0.541 580 L N 1.334 122.539 121.223 -0.030 0.000 2.195 580 L HA -0.263 4.077 4.340 0.000 0.000 0.225 580 L C 1.340 178.176 176.870 -0.056 0.000 1.096 580 L CA 1.938 56.743 54.840 -0.057 0.000 0.814 580 L CB -0.205 41.764 42.059 -0.151 0.000 0.901 580 L HN 0.124 nan 8.230 nan 0.000 0.446 581 L N -2.010 119.201 121.223 -0.020 0.000 2.640 581 L HA 0.189 4.530 4.340 0.000 0.000 0.230 581 L C 2.226 179.093 176.870 -0.006 0.000 1.123 581 L CA 1.079 55.910 54.840 -0.014 0.000 0.900 581 L CB -0.484 41.596 42.059 0.035 0.000 1.146 581 L HN 0.158 nan 8.230 nan 0.000 0.484 582 S N -0.609 115.091 115.700 0.000 0.000 2.528 582 S HA -0.126 4.345 4.470 0.000 0.000 0.244 582 S C 1.916 176.525 174.600 0.015 0.000 0.982 582 S CA 1.313 59.520 58.200 0.011 0.000 0.953 582 S CB -0.044 63.160 63.200 0.006 0.000 0.754 582 S HN 0.597 nan 8.310 nan 0.000 0.529 583 S N -0.565 115.132 115.700 -0.006 0.000 2.603 583 S HA 0.274 4.745 4.470 0.000 0.000 0.232 583 S C 0.205 174.814 174.600 0.016 0.000 1.016 583 S CA -0.403 57.799 58.200 0.004 0.000 0.976 583 S CB 0.181 63.371 63.200 -0.016 0.000 0.921 583 S HN 0.087 nan 8.310 nan 0.000 0.516 584 V N 2.971 122.886 119.914 0.002 0.000 2.540 584 V HA 0.204 4.324 4.120 0.000 0.000 0.297 584 V C 0.146 176.353 176.094 0.189 0.000 1.024 584 V CA 0.180 62.519 62.300 0.065 0.000 1.105 584 V CB 0.043 31.897 31.823 0.051 0.000 0.938 584 V HN 0.303 nan 8.190 nan 0.000 0.482 585 K N 5.258 125.777 120.400 0.199 0.000 2.258 585 K HA 0.505 4.825 4.320 0.000 0.000 0.284 585 K C -0.540 176.171 176.600 0.186 0.000 1.051 585 K CA -0.162 56.214 56.287 0.148 0.000 0.923 585 K CB 0.800 33.337 32.500 0.061 0.000 1.046 585 K HN 0.659 nan 8.250 nan 0.000 0.474 586 Y N 0.047 120.361 120.300 0.023 0.000 2.669 586 Y HA 0.760 5.310 4.550 0.000 0.000 0.335 586 Y C 0.437 176.338 175.900 0.002 0.000 1.116 586 Y CA -1.257 56.849 58.100 0.011 0.000 1.081 586 Y CB 0.474 38.940 38.460 0.010 0.000 1.297 586 Y HN 0.719 nan 8.280 nan 0.000 0.484 587 G N 1.221 110.010 108.800 -0.018 0.000 2.806 587 G HA2 -0.330 3.630 3.960 0.000 0.000 0.236 587 G HA3 -0.330 3.630 3.960 0.000 0.000 0.236 587 G C 0.428 175.247 174.900 -0.135 0.000 1.387 587 G CA 0.326 45.366 45.100 -0.100 0.000 0.884 587 G HN 1.228 nan 8.290 nan 0.000 0.560 588 K N -0.926 119.415 120.400 -0.099 0.000 2.057 588 K HA 0.049 4.369 4.320 0.000 0.000 0.206 588 K C 2.279 178.815 176.600 -0.106 0.000 1.050 588 K CA 1.593 57.832 56.287 -0.080 0.000 0.935 588 K CB -0.271 32.199 32.500 -0.051 0.000 0.715 588 K HN 0.286 nan 8.250 nan 0.000 0.439 589 L N 2.381 123.519 121.223 -0.141 0.000 2.711 589 L HA 0.050 4.391 4.340 0.000 0.000 0.242 589 L C -0.001 176.762 176.870 -0.179 0.000 1.153 589 L CA 0.990 55.747 54.840 -0.139 0.000 0.898 589 L CB -0.836 41.146 42.059 -0.130 0.000 1.044 589 L HN 0.137 nan 8.230 nan 0.000 0.437 590 K N 0.594 120.865 120.400 -0.215 0.000 3.540 590 K HA -0.258 4.063 4.320 0.000 0.000 0.274 590 K C 0.485 176.955 176.600 -0.217 0.000 0.890 590 K CA 0.550 56.715 56.287 -0.203 0.000 0.701 590 K CB -1.040 31.400 32.500 -0.100 0.000 1.523 590 K HN 0.426 nan 8.250 nan 0.000 0.450 591 R N 0.469 120.722 120.500 -0.411 0.000 2.580 591 R HA 0.192 4.532 4.340 0.000 0.000 0.267 591 R C 0.307 176.591 176.300 -0.027 0.000 1.125 591 R CA -0.721 55.228 56.100 -0.252 0.000 1.188 591 R CB 0.412 30.533 30.300 -0.299 0.000 1.155 591 R HN 0.132 nan 8.270 nan 0.000 0.586 592 N N 0.625 119.405 118.700 0.133 0.000 2.438 592 N HA 0.136 4.877 4.740 0.000 0.000 0.282 592 N C 0.838 176.522 175.510 0.289 0.000 1.037 592 N CA -0.127 53.037 53.050 0.190 0.000 0.942 592 N CB 1.096 39.639 38.487 0.094 0.000 1.136 592 N HN 0.462 nan 8.380 nan 0.000 0.481 593 L N 1.439 122.793 121.223 0.219 0.000 2.043 593 L HA -0.076 4.264 4.340 0.000 0.000 0.212 593 L C 1.059 177.955 176.870 0.043 0.000 1.075 593 L CA 1.283 56.151 54.840 0.047 0.000 0.752 593 L CB -0.714 41.340 42.059 -0.009 0.000 0.891 593 L HN 0.858 nan 8.230 nan 0.000 0.432 594 G N -2.105 106.730 108.800 0.058 0.000 2.692 594 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 594 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 594 G C -2.010 172.908 174.900 0.030 0.000 1.243 594 G CA -0.348 44.778 45.100 0.043 0.000 0.782 594 G HN 0.030 nan 8.290 nan 0.000 0.625 595 P HA -0.186 nan 4.420 nan 0.000 0.215 595 P C 2.100 179.420 177.300 0.032 0.000 1.157 595 P CA 2.924 66.037 63.100 0.022 0.000 0.874 595 P CB -0.124 31.586 31.700 0.015 0.000 0.790 596 A N 0.610 123.448 122.820 0.030 0.000 1.849 596 A HA -0.186 4.134 4.320 0.000 0.000 0.217 596 A C 2.584 180.192 177.584 0.040 0.000 1.202 596 A CA 1.988 54.044 52.037 0.032 0.000 0.629 596 A CB -1.703 17.310 19.000 0.023 0.000 0.834 596 A HN 0.152 nan 8.150 nan 0.000 0.447 597 L N -0.568 120.672 121.223 0.028 0.000 2.141 597 L HA -0.135 4.205 4.340 0.000 0.000 0.209 597 L C 2.905 179.814 176.870 0.066 0.000 1.094 597 L CA 1.452 56.309 54.840 0.028 0.000 0.763 597 L CB -0.312 41.738 42.059 -0.014 0.000 0.908 597 L HN 0.558 nan 8.230 nan 0.000 0.437 598 S N -0.236 115.505 115.700 0.069 0.000 2.423 598 S HA -0.190 4.280 4.470 0.000 0.000 0.231 598 S C 2.153 176.855 174.600 0.170 0.000 1.014 598 S CA 0.993 59.257 58.200 0.106 0.000 0.965 598 S CB -0.087 63.151 63.200 0.063 0.000 0.785 598 S HN 0.366 nan 8.310 nan 0.000 0.495 599 R N -0.018 120.566 120.500 0.140 0.000 2.075 599 R HA -0.035 4.306 4.340 0.000 0.000 0.226 599 R C 2.050 178.495 176.300 0.242 0.000 1.114 599 R CA 1.817 58.044 56.100 0.211 0.000 0.972 599 R CB -0.899 29.483 30.300 0.136 0.000 0.869 599 R HN 0.385 nan 8.270 nan 0.000 0.437 600 T N 1.515 116.153 114.554 0.139 0.000 2.746 600 T HA -0.082 4.268 4.350 0.000 0.000 0.267 600 T C 1.813 176.574 174.700 0.102 0.000 1.039 600 T CA 1.535 63.688 62.100 0.088 0.000 1.142 600 T CB -0.104 68.794 68.868 0.050 0.000 0.866 600 T HN 0.228 nan 8.240 nan 0.000 0.444 601 I N 0.137 120.818 120.570 0.185 0.000 2.546 601 I HA -0.108 4.063 4.170 0.000 0.000 0.255 601 I C 2.254 178.590 176.117 0.365 0.000 1.163 601 I CA 1.087 62.564 61.300 0.296 0.000 1.457 601 I CB -0.354 37.856 38.000 0.351 0.000 1.092 601 I HN 0.278 nan 8.210 nan 0.000 0.434 602 Y N 1.804 122.197 120.300 0.154 0.000 2.184 602 Y HA -0.221 4.330 4.550 0.000 0.000 0.290 602 Y C 2.505 178.304 175.900 -0.168 0.000 1.129 602 Y CA 1.377 59.429 58.100 -0.079 0.000 1.144 602 Y CB -0.543 37.927 38.460 0.017 0.000 0.995 602 Y HN 0.090 nan 8.280 nan 0.000 0.513 603 Q N -0.097 119.489 119.800 -0.357 0.000 2.096 603 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 603 Q C 2.239 178.019 176.000 -0.367 0.000 0.982 603 Q CA 2.010 57.534 55.803 -0.465 0.000 0.850 603 Q CB -0.363 28.259 28.738 -0.194 0.000 0.901 603 Q HN 0.585 nan 8.270 nan 0.000 0.422 604 L N -0.897 120.158 121.223 -0.280 0.000 2.056 604 L HA -0.164 4.176 4.340 0.000 0.000 0.207 604 L C 1.353 177.904 176.870 -0.531 0.000 1.078 604 L CA 1.785 56.385 54.840 -0.400 0.000 0.749 604 L CB -0.277 41.500 42.059 -0.470 0.000 0.901 604 L HN 0.189 nan 8.230 nan 0.000 0.433 605 Y N -2.406 117.783 120.300 -0.184 0.000 2.466 605 Y HA 0.081 4.631 4.550 0.000 0.000 0.272 605 Y C 1.965 177.685 175.900 -0.300 0.000 1.169 605 Y CA 0.167 58.157 58.100 -0.182 0.000 1.285 605 Y CB -0.012 38.412 38.460 -0.059 0.000 1.078 605 Y HN 0.213 nan 8.280 nan 0.000 0.523 606 C N -1.383 117.715 119.300 -0.337 0.000 3.559 606 C HA 0.173 4.633 4.460 0.000 0.000 0.314 606 C C 0.928 175.746 174.990 -0.287 0.000 1.419 606 C CA -0.244 58.570 59.018 -0.340 0.000 1.775 606 C CB -0.570 26.871 27.740 -0.498 0.000 2.430 606 C HN 0.127 nan 8.230 nan 0.000 0.686 607 T N 2.469 116.848 114.554 -0.291 0.000 2.769 607 T HA 0.054 4.404 4.350 0.000 0.000 0.293 607 T C 1.308 175.922 174.700 -0.143 0.000 0.931 607 T CA 0.372 62.343 62.100 -0.216 0.000 1.139 607 T CB 0.414 69.160 68.868 -0.203 0.000 0.881 607 T HN 0.356 nan 8.240 nan 0.000 0.532 608 R N 2.547 122.983 120.500 -0.108 0.000 2.148 608 R HA 0.052 4.392 4.340 0.000 0.000 0.223 608 R C 1.526 177.788 176.300 -0.063 0.000 1.088 608 R CA 0.308 56.365 56.100 -0.072 0.000 0.985 608 R CB -0.394 29.875 30.300 -0.053 0.000 0.880 608 R HN 0.687 nan 8.270 nan 0.000 0.451 609 G N 1.438 110.197 108.800 -0.068 0.000 2.736 609 G HA2 0.388 4.348 3.960 0.000 0.000 0.229 609 G HA3 0.388 4.348 3.960 0.000 0.000 0.229 609 G C -2.223 172.639 174.900 -0.063 0.000 1.380 609 G CA -0.708 44.358 45.100 -0.057 0.000 1.040 609 G HN 0.018 nan 8.290 nan 0.000 0.568 610 P HA 0.382 nan 4.420 nan 0.000 0.276 610 P C -0.692 176.568 177.300 -0.067 0.000 1.261 610 P CA -0.305 62.762 63.100 -0.056 0.000 0.800 610 P CB 1.294 32.968 31.700 -0.043 0.000 1.066 611 L N -0.001 121.180 121.223 -0.070 0.000 2.332 611 L HA 0.510 4.850 4.340 0.000 0.000 0.269 611 L C 0.841 177.675 176.870 -0.060 0.000 1.016 611 L CA -0.561 54.232 54.840 -0.078 0.000 0.809 611 L CB 1.441 43.443 42.059 -0.096 0.000 1.280 611 L HN 0.397 nan 8.230 nan 0.000 0.447 612 S N 0.000 115.665 115.700 -0.059 0.000 2.498 612 S HA 0.000 4.470 4.470 0.000 0.000 0.327 612 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 612 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 612 S HN 0.000 nan 8.310 nan 0.000 0.517