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 2ziv_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 0.000 174.989 174.900 0.149 0.000 0.946 311 G CA 0.000 45.112 45.100 0.020 0.000 0.502 312 W N 0.999 122.360 121.300 0.101 0.000 2.042 312 W HA 0.686 5.346 4.660 0.000 0.000 0.358 312 W C 0.043 176.672 176.519 0.185 0.000 1.325 312 W CA 0.181 57.569 57.345 0.070 0.000 1.311 312 W CB 0.063 29.527 29.460 0.007 0.000 1.210 312 W HN 1.028 nan 8.180 nan 0.000 0.620 313 H N -0.386 119.043 119.070 0.598 0.000 3.037 313 H HA 0.656 5.213 4.556 0.000 0.000 0.355 313 H C -1.890 173.639 175.328 0.334 0.000 1.263 313 H CA -1.670 54.606 56.048 0.379 0.000 1.129 313 H CB 0.898 30.817 29.762 0.262 0.000 1.861 313 H HN 0.620 nan 8.280 nan 0.000 0.546 314 L N 2.510 124.007 121.223 0.456 0.000 2.342 314 L HA 0.457 4.798 4.340 0.000 0.000 0.276 314 L C -0.301 176.848 176.870 0.466 0.000 0.997 314 L CA -0.795 54.287 54.840 0.404 0.000 0.838 314 L CB 1.823 44.099 42.059 0.363 0.000 1.224 314 L HN 0.636 nan 8.230 nan 0.000 0.416 315 S N 4.256 120.208 115.700 0.420 0.000 2.592 315 S HA 0.295 4.765 4.470 0.000 0.000 0.271 315 S C -2.161 172.520 174.600 0.135 0.000 1.326 315 S CA -0.922 57.419 58.200 0.235 0.000 1.024 315 S CB 0.724 64.035 63.200 0.184 0.000 0.921 315 S HN 0.420 nan 8.310 nan 0.000 0.527 316 P HA 0.016 nan 4.420 nan 0.000 0.267 316 P C 0.875 178.010 177.300 -0.277 0.000 1.195 316 P CA 0.919 63.915 63.100 -0.173 0.000 0.773 316 P CB 0.026 31.700 31.700 -0.043 0.000 0.837 317 G N 1.587 110.112 108.800 -0.457 0.000 2.184 317 G HA2 -0.319 3.641 3.960 0.000 0.000 0.264 317 G HA3 -0.319 3.641 3.960 0.000 0.000 0.264 317 G C 0.833 175.580 174.900 -0.256 0.000 0.975 317 G CA 0.634 45.557 45.100 -0.294 0.000 0.642 317 G HN 0.751 nan 8.290 nan 0.000 0.536 318 S N -1.020 114.501 115.700 -0.298 0.000 2.539 318 S HA 0.583 5.054 4.470 0.000 0.000 0.221 318 S C 0.601 175.175 174.600 -0.044 0.000 0.987 318 S CA 0.659 58.791 58.200 -0.113 0.000 0.929 318 S CB 0.078 63.278 63.200 0.001 0.000 0.832 318 S HN 1.546 nan 8.310 nan 0.000 0.492 319 Y N -0.605 119.698 120.300 0.005 0.000 2.790 319 Y HA 0.885 5.435 4.550 0.000 0.000 0.323 319 Y C -1.442 174.455 175.900 -0.004 0.000 1.230 319 Y CA -1.745 56.354 58.100 -0.001 0.000 1.121 319 Y CB 0.559 39.023 38.460 0.007 0.000 1.328 319 Y HN -0.130 nan 8.280 nan 0.000 0.514 320 D N 0.861 121.462 120.400 0.334 0.000 2.970 320 D HA 0.336 4.977 4.640 0.000 0.000 0.230 320 D C -1.118 175.293 176.300 0.185 0.000 1.276 320 D CA -0.235 53.892 54.000 0.212 0.000 0.910 320 D CB 2.668 43.524 40.800 0.092 0.000 1.590 320 D HN 0.634 nan 8.370 nan 0.000 0.551 321 I N 2.101 122.775 120.570 0.173 0.000 2.363 321 I HA 0.128 4.299 4.170 0.000 0.000 0.292 321 I C -0.125 176.097 176.117 0.174 0.000 1.075 321 I CA -0.281 61.091 61.300 0.121 0.000 1.333 321 I CB 0.684 38.724 38.000 0.067 0.000 1.415 321 I HN -0.051 nan 8.210 nan 0.000 0.502 322 V N 7.301 127.321 119.914 0.176 0.000 2.495 322 V HA 0.294 4.414 4.120 0.000 0.000 0.298 322 V C -0.008 176.199 176.094 0.188 0.000 1.031 322 V CA -0.894 61.506 62.300 0.167 0.000 0.871 322 V CB 1.842 33.703 31.823 0.063 0.000 0.988 322 V HN 0.458 nan 8.190 nan 0.000 0.432 323 L N 4.674 126.006 121.223 0.183 0.000 2.426 323 L HA 0.409 4.749 4.340 0.000 0.000 0.271 323 L C -0.278 176.540 176.870 -0.086 0.000 1.169 323 L CA 0.661 55.425 54.840 -0.127 0.000 0.836 323 L CB 0.566 42.646 42.059 0.035 0.000 1.112 323 L HN 0.805 nan 8.230 nan 0.000 0.465 324 C N 4.939 124.109 119.300 -0.217 0.000 2.322 324 C HA 0.584 5.044 4.460 0.000 0.000 0.324 324 C C -0.204 174.762 174.990 -0.040 0.000 1.249 324 C CA -1.030 57.941 59.018 -0.078 0.000 1.453 324 C CB 0.758 28.443 27.740 -0.091 0.000 2.145 324 C HN 0.607 nan 8.230 nan 0.000 0.466 325 V N 3.129 123.068 119.914 0.042 0.000 2.427 325 V HA 0.259 4.379 4.120 0.000 0.000 0.286 325 V C 0.114 176.136 176.094 -0.121 0.000 1.034 325 V CA -0.062 62.206 62.300 -0.053 0.000 0.893 325 V CB 1.735 33.609 31.823 0.086 0.000 0.982 325 V HN 0.889 nan 8.190 nan 0.000 0.452 326 D N 2.570 122.796 120.400 -0.289 0.000 2.339 326 D HA 0.232 4.872 4.640 0.000 0.000 0.245 326 D C 1.128 177.357 176.300 -0.119 0.000 1.115 326 D CA -0.167 53.727 54.000 -0.176 0.000 0.917 326 D CB 1.094 41.760 40.800 -0.223 0.000 1.192 326 D HN 0.396 nan 8.370 nan 0.000 0.428 327 L N 1.727 122.917 121.223 -0.055 0.000 2.042 327 L HA -0.212 4.128 4.340 0.000 0.000 0.210 327 L C 2.307 179.155 176.870 -0.036 0.000 1.076 327 L CA 0.782 55.606 54.840 -0.027 0.000 0.749 327 L CB -0.391 41.663 42.059 -0.008 0.000 0.893 327 L HN 0.607 nan 8.230 nan 0.000 0.432 328 C N -0.408 118.860 119.300 -0.053 0.000 2.443 328 C HA -0.109 4.351 4.460 0.000 0.000 0.290 328 C C 2.449 177.406 174.990 -0.055 0.000 1.476 328 C CA 0.477 59.468 59.018 -0.044 0.000 1.772 328 C CB -1.040 26.674 27.740 -0.045 0.000 1.714 328 C HN 0.450 nan 8.230 nan 0.000 0.562 329 E N -0.154 119.990 120.200 -0.094 0.000 2.447 329 E HA 0.037 4.387 4.350 0.000 0.000 0.195 329 E C 1.153 177.740 176.600 -0.021 0.000 1.028 329 E CA 0.386 56.732 56.400 -0.089 0.000 0.876 329 E CB 0.206 29.758 29.700 -0.247 0.000 0.885 329 E HN 0.542 nan 8.360 nan 0.000 0.500 330 T N -1.796 112.752 114.554 -0.010 0.000 2.762 330 T HA 0.432 4.782 4.350 0.000 0.000 0.272 330 T C 0.041 174.753 174.700 0.020 0.000 0.982 330 T CA -0.149 61.963 62.100 0.020 0.000 1.013 330 T CB 0.729 69.626 68.868 0.048 0.000 1.309 330 T HN 0.142 nan 8.240 nan 0.000 0.572 331 T N -1.276 113.297 114.554 0.030 0.000 2.810 331 T HA 0.777 5.127 4.350 0.000 0.000 0.277 331 T C 0.497 175.210 174.700 0.023 0.000 0.973 331 T CA 0.057 62.172 62.100 0.025 0.000 0.949 331 T CB 0.800 69.684 68.868 0.028 0.000 1.075 331 T HN 1.197 nan 8.240 nan 0.000 0.537 339 Q N 0.320 120.135 119.800 0.025 0.000 2.527 339 Q HA 0.126 4.466 4.340 0.000 0.000 0.252 339 Q C 1.264 177.275 176.000 0.018 0.000 0.827 339 Q CA 0.545 56.364 55.803 0.026 0.000 0.979 339 Q CB 0.637 29.392 28.738 0.028 0.000 1.248 339 Q HN 0.196 nan 8.270 nan 0.000 0.578 340 E N 1.255 121.465 120.200 0.016 0.000 2.041 340 E HA -0.295 4.055 4.350 0.000 0.000 0.227 340 E C 1.886 178.482 176.600 -0.006 0.000 1.039 340 E CA 1.732 58.138 56.400 0.010 0.000 0.904 340 E CB -1.174 28.535 29.700 0.014 0.000 0.808 340 E HN 0.431 nan 8.360 nan 0.000 0.510 341 L N 0.880 122.100 121.223 -0.005 0.000 2.103 341 L HA -0.250 4.090 4.340 0.000 0.000 0.215 341 L C 2.348 179.159 176.870 -0.098 0.000 1.080 341 L CA 1.383 56.204 54.840 -0.032 0.000 0.764 341 L CB -0.058 42.010 42.059 0.015 0.000 0.890 341 L HN 0.007 nan 8.230 nan 0.000 0.435 342 V N 0.287 120.147 119.914 -0.090 0.000 2.379 342 V HA -0.253 3.868 4.120 0.000 0.000 0.245 342 V C 2.507 178.545 176.094 -0.094 0.000 1.044 342 V CA 2.156 64.347 62.300 -0.180 0.000 1.036 342 V CB -0.754 31.036 31.823 -0.055 0.000 0.664 342 V HN 0.634 nan 8.190 nan 0.000 0.453 343 K N 0.035 120.429 120.400 -0.010 0.000 2.103 343 K HA -0.109 4.211 4.320 0.000 0.000 0.204 343 K C 1.961 178.572 176.600 0.019 0.000 1.052 343 K CA 1.374 57.680 56.287 0.033 0.000 0.945 343 K CB -0.272 32.249 32.500 0.036 0.000 0.722 343 K HN 0.238 nan 8.250 nan 0.000 0.443 344 E N 0.845 121.041 120.200 -0.008 0.000 2.347 344 E HA -0.074 4.276 4.350 0.000 0.000 0.196 344 E C 1.512 178.102 176.600 -0.017 0.000 1.008 344 E CA 0.411 56.807 56.400 -0.006 0.000 0.852 344 E CB 0.100 29.794 29.700 -0.011 0.000 0.783 344 E HN 0.271 nan 8.360 nan 0.000 0.505 345 L N 0.306 121.491 121.223 -0.063 0.000 2.509 345 L HA 0.014 4.354 4.340 0.000 0.000 0.222 345 L C 1.878 178.781 176.870 0.054 0.000 1.123 345 L CA 1.020 55.804 54.840 -0.093 0.000 0.856 345 L CB 0.129 41.971 42.059 -0.362 0.000 0.985 345 L HN -0.007 nan 8.230 nan 0.000 0.456 346 Q N -1.449 118.413 119.800 0.104 0.000 2.259 346 Q HA 0.027 4.367 4.340 0.000 0.000 0.201 346 Q C 2.080 178.141 176.000 0.102 0.000 0.938 346 Q CA 0.432 56.342 55.803 0.178 0.000 0.872 346 Q CB 0.163 29.015 28.738 0.191 0.000 0.971 346 Q HN 0.327 nan 8.270 nan 0.000 0.494 347 R N 0.647 121.187 120.500 0.067 0.000 2.159 347 R HA -0.093 4.247 4.340 0.000 0.000 0.237 347 R C 1.100 177.429 176.300 0.047 0.000 1.131 347 R CA 1.343 57.472 56.100 0.049 0.000 0.982 347 R CB -0.171 30.150 30.300 0.035 0.000 0.868 347 R HN 0.317 nan 8.270 nan 0.000 0.453 348 N N -0.082 118.650 118.700 0.053 0.000 2.336 348 N HA 0.035 4.775 4.740 0.000 0.000 0.189 348 N C -0.717 174.833 175.510 0.066 0.000 1.113 348 N CA -0.109 52.972 53.050 0.051 0.000 0.858 348 N CB 0.527 39.041 38.487 0.044 0.000 0.970 348 N HN -0.088 nan 8.380 nan 0.000 0.471 349 S N 0.697 116.446 115.700 0.083 0.000 3.477 349 S HA -0.113 4.357 4.470 0.000 0.000 0.426 349 S C -0.528 174.137 174.600 0.108 0.000 0.874 349 S CA 0.030 58.283 58.200 0.087 0.000 1.341 349 S CB -1.045 62.188 63.200 0.056 0.000 0.917 349 S HN 0.141 nan 8.310 nan 0.000 0.607 350 V N 2.164 122.182 119.914 0.173 0.000 2.540 350 V HA 0.627 4.747 4.120 0.000 0.000 0.302 350 V C 0.697 176.954 176.094 0.273 0.000 1.035 350 V CA -0.502 61.926 62.300 0.213 0.000 0.873 350 V CB 2.167 34.127 31.823 0.227 0.000 0.992 350 V HN 0.712 nan 8.190 nan 0.000 0.428 351 T N 2.226 116.881 114.554 0.169 0.000 2.782 351 T HA 0.595 4.945 4.350 0.000 0.000 0.298 351 T C -0.658 174.119 174.700 0.128 0.000 0.944 351 T CA -0.269 61.870 62.100 0.064 0.000 1.001 351 T CB -0.594 68.290 68.868 0.026 0.000 0.932 351 T HN 0.552 nan 8.240 nan 0.000 0.524 352 F N 0.480 120.443 119.950 0.022 0.000 2.507 352 F HA 0.714 5.241 4.527 0.000 0.000 0.325 352 F C -0.526 175.269 175.800 -0.010 0.000 1.116 352 F CA -1.920 56.085 58.000 0.009 0.000 0.930 352 F CB 1.161 40.175 39.000 0.023 0.000 1.146 352 F HN 0.373 nan 8.300 nan 0.000 0.447 353 D N 3.029 123.456 120.400 0.045 0.000 2.274 353 D HA 0.298 4.939 4.640 0.000 0.000 0.239 353 D C -0.641 175.695 176.300 0.060 0.000 1.104 353 D CA -0.497 53.484 54.000 -0.031 0.000 0.840 353 D CB 1.833 42.590 40.800 -0.072 0.000 1.100 353 D HN 0.468 nan 8.370 nan 0.000 0.477 354 V N 6.094 126.045 119.914 0.062 0.000 2.056 354 V HA 0.170 4.290 4.120 0.000 0.000 0.267 354 V C 1.138 177.247 176.094 0.026 0.000 1.535 354 V CA -0.330 62.024 62.300 0.090 0.000 1.475 354 V CB -1.337 30.566 31.823 0.132 0.000 1.441 354 V HN 0.508 nan 8.190 nan 0.000 0.500 355 R N 1.406 121.909 120.500 0.005 0.000 2.542 355 R HA 0.548 4.888 4.340 0.000 0.000 0.227 355 R C 0.092 176.413 176.300 0.035 0.000 1.257 355 R CA -0.938 55.167 56.100 0.008 0.000 1.053 355 R CB 0.499 30.786 30.300 -0.020 0.000 1.463 355 R HN 0.179 nan 8.270 nan 0.000 0.550 356 K N 0.958 121.403 120.400 0.074 0.000 2.389 356 K HA 0.309 4.630 4.320 0.000 0.000 0.261 356 K C -1.325 175.354 176.600 0.132 0.000 1.014 356 K CA -0.280 56.051 56.287 0.074 0.000 0.920 356 K CB 0.608 33.143 32.500 0.059 0.000 1.149 356 K HN 0.559 nan 8.250 nan 0.000 0.444 357 L N 4.804 126.085 121.223 0.097 0.000 2.276 357 L HA 0.343 4.683 4.340 0.000 0.000 0.286 357 L C 0.597 177.482 176.870 0.024 0.000 1.061 357 L CA -0.394 54.524 54.840 0.129 0.000 0.807 357 L CB 1.212 43.337 42.059 0.111 0.000 1.177 357 L HN 0.780 nan 8.230 nan 0.000 0.429 358 N N 1.464 120.132 118.700 -0.054 0.000 2.467 358 N HA 0.046 4.787 4.740 0.000 0.000 0.184 358 N C -0.416 175.022 175.510 -0.120 0.000 1.106 358 N CA 0.147 53.122 53.050 -0.125 0.000 0.892 358 N CB 0.775 39.127 38.487 -0.224 0.000 0.969 358 N HN 0.292 nan 8.380 nan 0.000 0.454 359 V N -0.272 119.603 119.914 -0.065 0.000 2.882 359 V HA 0.605 4.725 4.120 0.000 0.000 0.295 359 V C -0.954 175.188 176.094 0.079 0.000 1.273 359 V CA -0.047 62.245 62.300 -0.012 0.000 0.949 359 V CB 1.056 32.853 31.823 -0.042 0.000 1.071 359 V HN 0.306 nan 8.190 nan 0.000 0.432 360 G N 5.122 113.936 108.800 0.024 0.000 2.675 360 G HA2 -0.038 3.923 3.960 0.000 0.000 0.686 360 G HA3 -0.038 3.923 3.960 0.000 0.000 0.686 360 G C -0.474 174.381 174.900 -0.076 0.000 1.215 360 G CA 0.090 45.191 45.100 0.002 0.000 0.777 360 G HN 0.845 nan 8.290 nan 0.000 0.638 361 D N -0.443 119.866 120.400 -0.151 0.000 2.423 361 D HA 0.339 4.979 4.640 0.000 0.000 0.208 361 D C 0.392 176.172 176.300 -0.866 0.000 1.068 361 D CA 1.067 54.800 54.000 -0.443 0.000 0.860 361 D CB 0.322 40.889 40.800 -0.388 0.000 0.992 361 D HN 0.290 nan 8.370 nan 0.000 0.504 362 F N 0.080 119.968 119.950 -0.102 0.000 2.641 362 F HA 0.513 5.040 4.527 0.001 0.000 0.308 362 F C -0.807 174.811 175.800 -0.304 0.000 1.105 362 F CA -1.334 56.526 58.000 -0.232 0.000 0.964 362 F CB 1.835 40.675 39.000 -0.267 0.000 1.294 362 F HN -0.317 nan 8.300 nan 0.000 0.442 363 L N -1.003 120.031 121.223 -0.314 0.000 2.999 363 L HA 0.671 5.011 4.340 0.000 0.000 0.274 363 L C -2.307 174.270 176.870 -0.487 0.000 1.044 363 L CA -1.423 53.230 54.840 -0.311 0.000 0.943 363 L CB 1.488 43.485 42.059 -0.103 0.000 1.522 363 L HN 0.571 nan 8.230 nan 0.000 0.400 364 W N 0.495 121.820 121.300 0.042 0.000 2.781 364 W HA 0.867 5.527 4.660 0.000 0.000 0.345 364 W C -0.964 175.542 176.519 -0.021 0.000 1.085 364 W CA -0.951 56.406 57.345 0.020 0.000 1.198 364 W CB 2.294 31.764 29.460 0.017 0.000 1.423 364 W HN 0.578 nan 8.180 nan 0.000 0.532 365 V N 1.503 121.522 119.914 0.174 0.000 3.007 365 V HA 0.766 4.886 4.120 0.000 0.000 0.311 365 V C -0.874 175.231 176.094 0.019 0.000 1.120 365 V CA -0.768 61.573 62.300 0.068 0.000 0.980 365 V CB 1.995 33.825 31.823 0.011 0.000 1.033 365 V HN 0.588 nan 8.190 nan 0.000 0.429 366 A N 5.458 128.252 122.820 -0.044 0.000 3.016 366 A HA 0.476 4.796 4.320 0.000 0.000 0.303 366 A C 0.452 178.041 177.584 0.007 0.000 1.507 366 A CA -0.369 51.606 52.037 -0.103 0.000 1.196 366 A CB -0.450 18.346 19.000 -0.339 0.000 1.169 366 A HN 0.856 nan 8.150 nan 0.000 0.544 367 R N 1.761 122.283 120.500 0.036 0.000 2.449 367 R HA 0.061 4.401 4.340 0.000 0.000 0.296 367 R C 0.105 176.443 176.300 0.063 0.000 1.047 367 R CA -0.034 56.082 56.100 0.027 0.000 1.018 367 R CB 0.373 30.671 30.300 -0.003 0.000 0.962 367 R HN 0.735 nan 8.270 nan 0.000 0.428 368 E N 3.940 124.158 120.200 0.030 0.000 2.392 368 E HA -0.025 4.325 4.350 0.000 0.000 0.264 368 E C -0.597 176.007 176.600 0.006 0.000 1.024 368 E CA -0.195 56.221 56.400 0.026 0.000 0.903 368 E CB 0.657 30.328 29.700 -0.049 0.000 0.963 368 E HN 0.494 nan 8.360 nan 0.000 0.432 369 R N 2.936 123.442 120.500 0.011 0.000 2.242 369 R HA 0.179 4.519 4.340 0.000 0.000 0.334 369 R C -0.504 175.778 176.300 -0.030 0.000 1.071 369 R CA -0.357 55.735 56.100 -0.012 0.000 0.922 369 R CB 0.429 30.717 30.300 -0.019 0.000 1.023 369 R HN 0.306 nan 8.270 nan 0.000 0.458 370 V N -0.501 119.392 119.914 -0.035 0.000 2.789 370 V HA 0.719 4.840 4.120 0.000 0.000 0.311 370 V C -0.049 176.022 176.094 -0.037 0.000 1.073 370 V CA -0.816 61.458 62.300 -0.042 0.000 0.921 370 V CB 2.028 33.819 31.823 -0.053 0.000 1.009 370 V HN 0.796 nan 8.190 nan 0.000 0.426 371 T N 0.953 115.485 114.554 -0.036 0.000 2.926 371 T HA 0.787 5.137 4.350 0.000 0.000 0.289 371 T C -2.986 171.696 174.700 -0.031 0.000 1.054 371 T CA -2.147 59.935 62.100 -0.031 0.000 1.015 371 T CB 1.422 70.273 68.868 -0.028 0.000 1.167 371 T HN 0.685 nan 8.240 nan 0.000 0.526 372 P HA 0.304 nan 4.420 nan 0.000 0.264 372 P C -1.059 176.226 177.300 -0.025 0.000 1.193 372 P CA -0.342 62.743 63.100 -0.026 0.000 0.763 372 P CB 0.335 32.021 31.700 -0.023 0.000 0.810 373 V N 6.722 126.621 119.914 -0.025 0.000 2.334 373 V HA 0.257 4.377 4.120 0.000 0.000 0.281 373 V C -1.877 174.205 176.094 -0.020 0.000 1.016 373 V CA -1.965 60.321 62.300 -0.024 0.000 0.832 373 V CB 1.235 33.041 31.823 -0.027 0.000 0.999 373 V HN 0.584 nan 8.190 nan 0.000 0.439 374 P HA 0.080 nan 4.420 nan 0.000 0.262 374 P C 0.884 178.176 177.300 -0.015 0.000 1.182 374 P CA 1.318 64.409 63.100 -0.015 0.000 0.761 374 P CB 0.773 32.465 31.700 -0.014 0.000 0.795 375 G N 2.137 110.928 108.800 -0.014 0.000 2.175 375 G HA2 -0.209 3.752 3.960 0.000 0.000 0.244 375 G HA3 -0.209 3.752 3.960 0.000 0.000 0.244 375 G C 0.165 175.056 174.900 -0.014 0.000 0.982 375 G CA 0.230 45.322 45.100 -0.013 0.000 0.641 375 G HN 0.811 nan 8.290 nan 0.000 0.527 376 Q N -0.041 119.749 119.800 -0.016 0.000 2.392 376 Q HA 0.672 5.013 4.340 0.000 0.000 0.262 376 Q C 1.364 177.354 176.000 -0.016 0.000 1.003 376 Q CA -0.248 55.544 55.803 -0.018 0.000 0.888 376 Q CB 0.976 29.701 28.738 -0.021 0.000 1.260 376 Q HN 0.290 nan 8.270 nan 0.000 0.435 377 L N 0.234 121.447 121.223 -0.016 0.000 2.068 377 L HA 0.097 4.438 4.340 0.000 0.000 0.204 377 L C 0.939 177.800 176.870 -0.015 0.000 1.076 377 L CA 1.140 55.972 54.840 -0.014 0.000 0.753 377 L CB 0.112 42.163 42.059 -0.013 0.000 0.910 377 L HN 0.650 nan 8.230 nan 0.000 0.439 378 R N -1.817 118.673 120.500 -0.017 0.000 2.817 378 R HA 0.382 4.722 4.340 0.000 0.000 0.268 378 R C -2.542 173.744 176.300 -0.022 0.000 1.027 378 R CA -1.888 54.202 56.100 -0.018 0.000 0.928 378 R CB 0.862 31.153 30.300 -0.016 0.000 1.228 378 R HN -0.281 nan 8.270 nan 0.000 0.469 379 P HA -0.049 nan 4.420 nan 0.000 0.264 379 P C -1.735 175.546 177.300 -0.032 0.000 1.183 379 P CA -0.661 62.423 63.100 -0.027 0.000 0.763 379 P CB 0.314 31.998 31.700 -0.027 0.000 0.807 380 P HA -0.188 nan 4.420 nan 0.000 0.211 380 P C -0.327 176.943 177.300 -0.049 0.000 1.181 380 P CA 1.138 64.211 63.100 -0.044 0.000 0.929 380 P CB -0.144 31.528 31.700 -0.047 0.000 0.789 381 V N -1.023 118.860 119.914 -0.051 0.000 3.699 381 V HA -0.100 4.021 4.120 0.000 0.000 0.464 381 V C 0.714 176.766 176.094 -0.069 0.000 0.681 381 V CA 0.328 62.595 62.300 -0.054 0.000 1.940 381 V CB -2.053 29.744 31.823 -0.044 0.000 2.368 381 V HN 0.699 nan 8.190 nan 0.000 0.496 382 G N 4.205 112.961 108.800 -0.074 0.000 2.507 382 G HA2 0.526 4.486 3.960 0.000 0.000 0.271 382 G HA3 0.526 4.486 3.960 0.000 0.000 0.271 382 G C -0.111 174.721 174.900 -0.114 0.000 1.189 382 G CA -0.869 44.169 45.100 -0.103 0.000 0.859 382 G HN 0.797 nan 8.290 nan 0.000 0.542 383 K N 0.712 120.985 120.400 -0.212 0.000 2.527 383 K HA 0.094 4.414 4.320 0.000 0.000 0.278 383 K C -0.081 176.504 176.600 -0.024 0.000 0.981 383 K CA 0.870 57.005 56.287 -0.254 0.000 1.009 383 K CB 0.486 32.498 32.500 -0.814 0.000 0.895 383 K HN 0.528 nan 8.250 nan 0.000 0.493 384 E N 2.633 122.922 120.200 0.148 0.000 2.248 384 E HA 0.322 4.672 4.350 0.000 0.000 0.267 384 E C -0.849 175.933 176.600 0.304 0.000 0.877 384 E CA -0.624 55.886 56.400 0.185 0.000 0.759 384 E CB 1.751 31.514 29.700 0.105 0.000 1.182 384 E HN 0.262 nan 8.360 nan 0.000 0.418 385 L N 2.142 123.486 121.223 0.200 0.000 2.331 385 L HA 0.566 4.906 4.340 0.000 0.000 0.275 385 L C -0.560 176.354 176.870 0.073 0.000 1.022 385 L CA -1.190 53.733 54.840 0.139 0.000 0.812 385 L CB 1.864 43.953 42.059 0.050 0.000 1.257 385 L HN 0.281 nan 8.230 nan 0.000 0.435 386 V N 4.246 124.193 119.914 0.056 0.000 2.384 386 V HA 0.358 4.479 4.120 0.000 0.000 0.287 386 V C -0.038 176.016 176.094 -0.066 0.000 1.020 386 V CA -0.638 61.668 62.300 0.011 0.000 0.850 386 V CB 1.559 33.369 31.823 -0.022 0.000 0.987 386 V HN 0.462 nan 8.190 nan 0.000 0.436 387 L N 5.417 126.617 121.223 -0.038 0.000 2.492 387 L HA 0.207 4.548 4.340 0.000 0.000 0.280 387 L C 1.574 178.378 176.870 -0.111 0.000 1.240 387 L CA 0.720 55.536 54.840 -0.039 0.000 0.831 387 L CB 0.019 42.136 42.059 0.096 0.000 1.100 387 L HN 0.623 nan 8.230 nan 0.000 0.505 388 D N -0.189 120.058 120.400 -0.255 0.000 2.371 388 D HA -0.111 4.529 4.640 0.000 0.000 0.221 388 D C -0.194 175.808 176.300 -0.496 0.000 0.986 388 D CA 0.893 54.646 54.000 -0.411 0.000 0.899 388 D CB -0.024 40.470 40.800 -0.509 0.000 0.902 388 D HN 0.351 nan 8.370 nan 0.000 0.530 389 Y N 0.935 121.275 120.300 0.066 0.000 2.595 389 Y HA 0.338 4.888 4.550 0.001 0.000 0.347 389 Y C 0.418 176.473 175.900 0.259 0.000 1.025 389 Y CA -0.520 57.673 58.100 0.154 0.000 1.295 389 Y CB 0.334 38.874 38.460 0.132 0.000 1.147 389 Y HN -0.164 nan 8.280 nan 0.000 0.515 390 I N 4.581 125.257 120.570 0.176 0.000 2.404 390 I HA 0.529 4.699 4.170 0.000 0.000 0.293 390 I C -0.991 175.200 176.117 0.124 0.000 0.992 390 I CA -0.745 60.613 61.300 0.096 0.000 1.149 390 I CB 0.841 38.817 38.000 -0.040 0.000 1.315 390 I HN 0.410 nan 8.210 nan 0.000 0.446 391 I N 6.265 126.924 120.570 0.150 0.000 2.493 391 I HA 0.371 4.541 4.170 0.000 0.000 0.298 391 I C -0.689 175.481 176.117 0.087 0.000 0.998 391 I CA -0.646 60.757 61.300 0.171 0.000 1.137 391 I CB 1.924 40.103 38.000 0.299 0.000 1.310 391 I HN 0.509 nan 8.210 nan 0.000 0.445 392 E N 5.972 126.126 120.200 -0.076 0.000 2.129 392 E HA 0.329 4.679 4.350 0.000 0.000 0.268 392 E C -0.835 175.707 176.600 -0.098 0.000 0.900 392 E CA -0.626 55.646 56.400 -0.214 0.000 0.755 392 E CB 1.115 30.409 29.700 -0.677 0.000 1.117 392 E HN 0.407 nan 8.360 nan 0.000 0.410 393 R N 3.793 124.345 120.500 0.087 0.000 2.407 393 R HA 0.457 4.797 4.340 0.000 0.000 0.303 393 R C -0.872 175.516 176.300 0.146 0.000 0.981 393 R CA -0.619 55.584 56.100 0.172 0.000 0.905 393 R CB 0.656 31.161 30.300 0.342 0.000 1.099 393 R HN 0.269 nan 8.270 nan 0.000 0.459 394 K N 4.259 124.762 120.400 0.173 0.000 2.619 394 K HA 0.272 4.593 4.320 0.000 0.000 0.251 394 K C -0.891 175.789 176.600 0.134 0.000 0.987 394 K CA -0.670 55.724 56.287 0.179 0.000 0.844 394 K CB 2.086 34.761 32.500 0.291 0.000 1.237 394 K HN 0.675 nan 8.250 nan 0.000 0.447 395 R N 1.675 122.232 120.500 0.095 0.000 2.531 395 R HA 0.217 4.558 4.340 0.000 0.000 0.273 395 R C 1.485 177.812 176.300 0.045 0.000 1.070 395 R CA -0.661 55.475 56.100 0.061 0.000 1.112 395 R CB 0.423 30.750 30.300 0.045 0.000 1.049 395 R HN 0.424 nan 8.270 nan 0.000 0.508 396 M N 2.136 121.748 119.600 0.019 0.000 2.143 396 M HA -0.238 4.242 4.480 0.000 0.000 0.258 396 M C 1.429 177.717 176.300 -0.019 0.000 1.071 396 M CA 1.970 57.265 55.300 -0.008 0.000 1.088 396 M CB -0.438 32.145 32.600 -0.028 0.000 1.360 396 M HN 0.678 nan 8.290 nan 0.000 0.404 397 D N -2.144 118.248 120.400 -0.013 0.000 2.234 397 D HA -0.137 4.504 4.640 0.000 0.000 0.205 397 D C 1.088 177.391 176.300 0.005 0.000 0.962 397 D CA 1.048 55.038 54.000 -0.017 0.000 0.855 397 D CB -0.646 40.143 40.800 -0.017 0.000 0.951 397 D HN 0.310 nan 8.370 nan 0.000 0.500 398 D N 0.691 121.108 120.400 0.028 0.000 2.137 398 D HA -0.057 4.583 4.640 0.000 0.000 0.202 398 D C 2.214 178.553 176.300 0.065 0.000 0.970 398 D CA 0.217 54.249 54.000 0.052 0.000 0.837 398 D CB -0.354 40.490 40.800 0.074 0.000 0.981 398 D HN 0.154 nan 8.370 nan 0.000 0.475 399 L N 0.822 122.082 121.223 0.061 0.000 2.013 399 L HA -0.203 4.138 4.340 0.000 0.000 0.212 399 L C 2.147 178.987 176.870 -0.049 0.000 1.073 399 L CA 1.693 56.554 54.840 0.036 0.000 0.753 399 L CB -0.632 41.423 42.059 -0.005 0.000 0.890 399 L HN 0.049 nan 8.230 nan 0.000 0.432 400 C N 0.146 119.415 119.300 -0.051 0.000 2.413 400 C HA -0.105 4.355 4.460 0.000 0.000 0.277 400 C C 2.768 177.739 174.990 -0.031 0.000 1.265 400 C CA 0.717 59.697 59.018 -0.063 0.000 1.752 400 C CB -2.027 25.682 27.740 -0.051 0.000 1.998 400 C HN 0.806 nan 8.230 nan 0.000 0.489 401 G N 0.942 109.744 108.800 0.003 0.000 2.414 401 G HA2 -0.210 3.750 3.960 0.000 0.000 0.215 401 G HA3 -0.210 3.750 3.960 0.000 0.000 0.215 401 G C 1.760 176.688 174.900 0.046 0.000 1.188 401 G CA 1.341 46.455 45.100 0.024 0.000 0.783 401 G HN 0.641 nan 8.290 nan 0.000 0.537 402 S N 0.667 116.418 115.700 0.085 0.000 2.400 402 S HA -0.074 4.397 4.470 0.000 0.000 0.232 402 S C 2.295 176.971 174.600 0.127 0.000 1.025 402 S CA 1.247 59.535 58.200 0.148 0.000 0.993 402 S CB -0.338 63.030 63.200 0.280 0.000 0.808 402 S HN 0.355 nan 8.310 nan 0.000 0.478 403 I N 1.207 121.793 120.570 0.027 0.000 2.233 403 I HA -0.052 4.118 4.170 0.000 0.000 0.243 403 I C 2.385 178.502 176.117 0.001 0.000 1.093 403 I CA 1.074 62.360 61.300 -0.024 0.000 1.380 403 I CB -0.302 37.593 38.000 -0.174 0.000 1.067 403 I HN 0.254 nan 8.210 nan 0.000 0.413 404 I N 0.763 121.330 120.570 -0.005 0.000 2.286 404 I HA -0.297 3.873 4.170 0.000 0.000 0.248 404 I C 1.550 177.678 176.117 0.018 0.000 1.115 404 I CA 1.389 62.690 61.300 0.002 0.000 1.392 404 I CB -0.384 37.615 38.000 -0.001 0.000 1.065 404 I HN 0.248 nan 8.210 nan 0.000 0.418 405 D N 0.579 120.999 120.400 0.034 0.000 2.355 405 D HA 0.056 4.696 4.640 0.000 0.000 0.218 405 D C 1.462 177.794 176.300 0.052 0.000 1.004 405 D CA 0.907 54.931 54.000 0.041 0.000 0.880 405 D CB 0.130 40.959 40.800 0.048 0.000 0.911 405 D HN 0.400 nan 8.370 nan 0.000 0.528 406 G N 1.549 110.388 108.800 0.065 0.000 2.225 406 G HA2 -0.353 3.607 3.960 0.000 0.000 0.264 406 G HA3 -0.353 3.607 3.960 0.000 0.000 0.264 406 G C 0.949 175.907 174.900 0.095 0.000 1.060 406 G CA 0.123 45.269 45.100 0.077 0.000 0.833 406 G HN 0.351 nan 8.290 nan 0.000 0.498 407 R N -1.519 119.058 120.500 0.128 0.000 2.344 407 R HA 0.264 4.604 4.340 0.000 0.000 0.209 407 R C 2.028 178.431 176.300 0.172 0.000 0.886 407 R CA 0.164 56.341 56.100 0.128 0.000 1.040 407 R CB -0.039 30.330 30.300 0.115 0.000 1.114 407 R HN 0.360 nan 8.270 nan 0.000 0.547 408 F N 2.746 122.729 119.950 0.055 0.000 2.063 408 F HA -0.253 4.274 4.527 0.000 0.000 0.298 408 F C 2.100 177.940 175.800 0.066 0.000 1.109 408 F CA 1.837 59.874 58.000 0.062 0.000 1.212 408 F CB 0.060 39.071 39.000 0.018 0.000 0.973 408 F HN -0.197 nan 8.300 nan 0.000 0.480 409 R N -0.122 120.337 120.500 -0.067 0.000 2.073 409 R HA -0.142 4.199 4.340 0.000 0.000 0.229 409 R C 2.326 178.600 176.300 -0.043 0.000 1.120 409 R CA 1.361 57.359 56.100 -0.171 0.000 0.967 409 R CB -0.714 29.566 30.300 -0.034 0.000 0.862 409 R HN 0.504 nan 8.270 nan 0.000 0.436 410 E N 1.492 121.716 120.200 0.040 0.000 2.085 410 E HA -0.312 4.038 4.350 0.000 0.000 0.194 410 E C 2.029 178.726 176.600 0.163 0.000 0.994 410 E CA 1.437 57.917 56.400 0.133 0.000 0.801 410 E CB -0.003 29.759 29.700 0.102 0.000 0.743 410 E HN 0.341 nan 8.360 nan 0.000 0.453 411 Q N 0.333 120.186 119.800 0.087 0.000 2.170 411 Q HA -0.172 4.169 4.340 0.000 0.000 0.203 411 Q C 1.928 178.007 176.000 0.131 0.000 0.976 411 Q CA 1.579 57.441 55.803 0.097 0.000 0.858 411 Q CB 0.124 28.922 28.738 0.100 0.000 0.907 411 Q HN 0.219 nan 8.270 nan 0.000 0.433 412 K N -0.523 119.922 120.400 0.075 0.000 2.167 412 K HA -0.100 4.221 4.320 0.000 0.000 0.203 412 K C 1.841 178.614 176.600 0.289 0.000 1.052 412 K CA 0.778 57.170 56.287 0.176 0.000 0.956 412 K CB -0.127 32.223 32.500 -0.250 0.000 0.735 412 K HN 0.198 nan 8.250 nan 0.000 0.451 413 F N 2.578 122.563 119.950 0.059 0.000 2.146 413 F HA -0.105 4.423 4.527 0.000 0.000 0.298 413 F C 2.023 177.876 175.800 0.089 0.000 1.096 413 F CA 1.273 59.314 58.000 0.068 0.000 1.275 413 F CB -0.049 38.964 39.000 0.020 0.000 1.008 413 F HN -0.174 nan 8.300 nan 0.000 0.480 414 R N 0.182 120.643 120.500 -0.064 0.000 2.081 414 R HA -0.135 4.205 4.340 0.000 0.000 0.235 414 R C 2.300 178.529 176.300 -0.118 0.000 1.131 414 R CA 1.856 57.850 56.100 -0.177 0.000 0.960 414 R CB -0.705 29.574 30.300 -0.035 0.000 0.856 414 R HN 0.356 nan 8.270 nan 0.000 0.436 415 L N 0.726 121.964 121.223 0.025 0.000 2.141 415 L HA -0.164 4.176 4.340 0.000 0.000 0.209 415 L C 2.245 179.091 176.870 -0.041 0.000 1.094 415 L CA 1.373 56.219 54.840 0.009 0.000 0.763 415 L CB -0.214 41.879 42.059 0.057 0.000 0.908 415 L HN 0.094 nan 8.230 nan 0.000 0.437 416 K N 0.144 120.585 120.400 0.069 0.000 2.152 416 K HA -0.167 4.153 4.320 0.000 0.000 0.206 416 K C 1.736 178.298 176.600 -0.063 0.000 1.048 416 K CA 1.338 57.665 56.287 0.067 0.000 0.933 416 K CB -0.035 32.561 32.500 0.160 0.000 0.721 416 K HN 0.388 nan 8.250 nan 0.000 0.447 417 R N 0.211 120.602 120.500 -0.182 0.000 2.468 417 R HA 0.093 4.433 4.340 0.000 0.000 0.280 417 R C 1.641 177.863 176.300 -0.131 0.000 0.963 417 R CA 0.443 56.430 56.100 -0.189 0.000 1.083 417 R CB -0.453 29.639 30.300 -0.347 0.000 1.200 417 R HN 0.221 nan 8.270 nan 0.000 0.541 418 C N -0.989 118.263 119.300 -0.080 0.000 2.539 418 C HA 0.444 4.905 4.460 0.000 0.000 0.271 418 C C 1.637 176.673 174.990 0.077 0.000 1.412 418 C CA 0.102 59.119 59.018 -0.000 0.000 1.729 418 C CB -0.744 27.066 27.740 0.118 0.000 1.739 418 C HN 0.738 nan 8.230 nan 0.000 0.570 419 G N 0.234 109.041 108.800 0.012 0.000 2.199 419 G HA2 -0.200 3.760 3.960 0.000 0.000 0.254 419 G HA3 -0.200 3.760 3.960 0.000 0.000 0.254 419 G C -0.375 174.514 174.900 -0.019 0.000 0.982 419 G CA 0.306 45.413 45.100 0.012 0.000 0.632 419 G HN 0.498 nan 8.290 nan 0.000 0.529 420 L N 1.187 122.387 121.223 -0.039 0.000 2.268 420 L HA 0.507 4.847 4.340 0.000 0.000 0.289 420 L C 1.581 178.369 176.870 -0.137 0.000 1.064 420 L CA -0.165 54.603 54.840 -0.120 0.000 0.824 420 L CB 1.091 43.048 42.059 -0.169 0.000 1.202 420 L HN 0.198 nan 8.230 nan 0.000 0.433 421 R N 2.206 122.619 120.500 -0.145 0.000 2.366 421 R HA 0.027 4.367 4.340 0.000 0.000 0.201 421 R C -0.072 176.133 176.300 -0.158 0.000 1.057 421 R CA 0.525 56.548 56.100 -0.129 0.000 1.086 421 R CB 0.094 30.333 30.300 -0.103 0.000 0.914 421 R HN 0.281 nan 8.270 nan 0.000 0.476 422 K N 0.569 120.840 120.400 -0.216 0.000 3.207 422 K HA 0.194 4.514 4.320 0.000 0.000 0.166 422 K C -2.742 173.812 176.600 -0.076 0.000 1.079 422 K CA -1.637 54.551 56.287 -0.165 0.000 0.818 422 K CB 1.597 33.843 32.500 -0.423 0.000 0.967 422 K HN -0.014 nan 8.250 nan 0.000 0.594 423 P HA 0.232 nan 4.420 nan 0.000 0.271 423 P C -0.146 177.121 177.300 -0.055 0.000 1.216 423 P CA -0.054 62.871 63.100 -0.292 0.000 0.771 423 P CB 1.078 32.239 31.700 -0.900 0.000 0.864 424 I N 2.957 123.586 120.570 0.097 0.000 2.785 424 I HA 0.350 4.520 4.170 0.000 0.000 0.302 424 I C -0.614 175.667 176.117 0.274 0.000 1.069 424 I CA -1.057 60.433 61.300 0.316 0.000 1.045 424 I CB 2.176 40.400 38.000 0.372 0.000 1.236 424 I HN 0.243 nan 8.210 nan 0.000 0.429 425 Y N 4.702 125.192 120.300 0.318 0.000 2.376 425 Y HA 0.434 4.984 4.550 0.000 0.000 0.326 425 Y C -0.788 175.215 175.900 0.171 0.000 0.970 425 Y CA -0.640 57.619 58.100 0.264 0.000 1.248 425 Y CB 1.596 40.229 38.460 0.288 0.000 1.117 425 Y HN 0.298 nan 8.280 nan 0.000 0.476 426 L N 6.141 127.478 121.223 0.190 0.000 2.260 426 L HA 0.554 4.894 4.340 0.000 0.000 0.289 426 L C -1.078 175.882 176.870 0.150 0.000 1.057 426 L CA -0.447 54.450 54.840 0.094 0.000 0.811 426 L CB 0.617 42.707 42.059 0.052 0.000 1.184 426 L HN 0.336 nan 8.230 nan 0.000 0.429 427 V N 6.091 126.075 119.914 0.116 0.000 2.384 427 V HA 0.531 4.651 4.120 0.000 0.000 0.287 427 V C 0.041 176.165 176.094 0.051 0.000 1.020 427 V CA -0.545 61.827 62.300 0.119 0.000 0.850 427 V CB 1.325 33.217 31.823 0.114 0.000 0.987 427 V HN 0.887 nan 8.190 nan 0.000 0.436 428 E N 2.798 123.030 120.200 0.052 0.000 2.504 428 E HA 0.559 4.909 4.350 0.000 0.000 0.235 428 E C 0.501 177.113 176.600 0.021 0.000 0.827 428 E CA -0.280 56.136 56.400 0.027 0.000 0.903 428 E CB 1.122 30.839 29.700 0.028 0.000 1.622 428 E HN 0.449 nan 8.360 nan 0.000 0.392 429 E N -0.969 119.239 120.200 0.014 0.000 3.812 429 E HA -0.361 3.989 4.350 0.000 0.000 0.321 429 E C 0.557 177.156 176.600 -0.002 0.000 0.674 429 E CA 1.043 57.446 56.400 0.006 0.000 1.113 429 E CB -1.977 27.726 29.700 0.005 0.000 1.602 429 E HN 1.006 nan 8.360 nan 0.000 0.440 430 C N -1.575 117.725 119.300 -0.001 0.000 3.586 430 C HA 0.083 4.543 4.460 0.000 0.000 0.274 430 C C 1.142 176.125 174.990 -0.011 0.000 1.486 430 C CA 1.079 60.093 59.018 -0.006 0.000 1.989 430 C CB -2.687 25.050 27.740 -0.004 0.000 1.292 430 C HN 1.544 nan 8.230 nan 0.000 0.619 431 G N -1.776 107.011 108.800 -0.022 0.000 2.497 431 G HA2 0.489 4.449 3.960 0.000 0.000 0.686 431 G HA3 0.489 4.449 3.960 0.000 0.000 0.686 431 G C -0.311 174.559 174.900 -0.049 0.000 1.288 431 G CA -0.075 45.002 45.100 -0.039 0.000 0.899 431 G HN 2.072 nan 8.290 nan 0.000 0.608 432 S N -1.816 113.829 115.700 -0.091 0.000 4.987 432 S HA 0.573 5.043 4.470 0.000 0.000 0.221 432 S C 1.777 176.261 174.600 -0.193 0.000 1.194 432 S CA 1.146 59.291 58.200 -0.091 0.000 1.457 432 S CB -0.880 62.285 63.200 -0.059 0.000 1.616 432 S HN 2.336 nan 8.310 nan 0.000 0.359 433 A N 1.397 124.120 122.820 -0.161 0.000 1.822 433 A HA 0.502 4.823 4.320 0.000 0.000 0.214 433 A C 2.104 179.487 177.584 -0.334 0.000 1.245 433 A CA 2.004 53.926 52.037 -0.192 0.000 0.608 433 A CB -1.594 17.355 19.000 -0.085 0.000 0.896 433 A HN 1.479 nan 8.150 nan 0.000 0.457 434 A N -0.390 122.315 122.820 -0.193 0.000 2.272 434 A HA 0.250 4.570 4.320 0.000 0.000 0.213 434 A C 1.961 179.419 177.584 -0.210 0.000 1.183 434 A CA 1.465 53.405 52.037 -0.162 0.000 0.719 434 A CB -1.041 17.910 19.000 -0.082 0.000 0.771 434 A HN 1.268 nan 8.150 nan 0.000 0.484 435 A N -0.578 122.052 122.820 -0.316 0.000 2.259 435 A HA 0.122 4.442 4.320 0.000 0.000 0.212 435 A C 1.134 178.614 177.584 -0.174 0.000 1.178 435 A CA 1.804 53.701 52.037 -0.235 0.000 0.734 435 A CB -0.653 18.223 19.000 -0.206 0.000 0.774 435 A HN 1.155 nan 8.150 nan 0.000 0.481 436 H N -6.981 112.077 119.070 -0.021 0.000 2.111 436 H HA -0.015 4.541 4.556 0.000 0.000 0.140 436 H C 0.798 176.115 175.328 -0.018 0.000 0.997 436 H CA 0.056 56.091 56.048 -0.022 0.000 0.591 436 H CB -1.244 28.506 29.762 -0.019 0.000 0.517 436 H HN 0.085 nan 8.280 nan 0.000 0.374 437 L N 2.096 123.391 121.223 0.119 0.000 2.137 437 L HA -0.102 4.238 4.340 0.000 0.000 0.213 437 L C 1.848 178.760 176.870 0.070 0.000 1.085 437 L CA 2.488 57.411 54.840 0.138 0.000 0.760 437 L CB -0.535 41.530 42.059 0.010 0.000 0.893 437 L HN 0.669 nan 8.230 nan 0.000 0.434 438 S N -1.624 114.093 115.700 0.027 0.000 3.037 438 S HA 0.306 4.776 4.470 0.000 0.000 0.173 438 S C 0.734 175.340 174.600 0.011 0.000 0.681 438 S CA -0.251 57.956 58.200 0.012 0.000 0.807 438 S CB -0.564 62.631 63.200 -0.009 0.000 0.789 438 S HN 0.134 nan 8.310 nan 0.000 0.637 439 I N 4.830 125.394 120.570 -0.009 0.000 2.529 439 I HA 0.317 4.488 4.170 0.000 0.000 0.284 439 I C -2.170 173.947 176.117 -0.000 0.000 1.082 439 I CA -2.363 58.925 61.300 -0.018 0.000 1.406 439 I CB 0.919 38.888 38.000 -0.052 0.000 1.405 439 I HN 0.313 nan 8.210 nan 0.000 0.548 440 P HA -0.019 nan 4.420 nan 0.000 0.269 440 P C 0.153 177.452 177.300 -0.003 0.000 1.215 440 P CA -0.052 63.053 63.100 0.008 0.000 0.780 440 P CB 1.010 32.706 31.700 -0.006 0.000 0.898 441 E N 1.879 122.086 120.200 0.011 0.000 2.110 441 E HA -0.174 4.176 4.350 0.000 0.000 0.193 441 E C 1.996 178.582 176.600 -0.023 0.000 0.988 441 E CA 2.091 58.490 56.400 -0.001 0.000 0.804 441 E CB -0.757 28.951 29.700 0.014 0.000 0.745 441 E HN 0.493 nan 8.360 nan 0.000 0.458 442 S N -1.367 114.320 115.700 -0.022 0.000 2.400 442 S HA -0.177 4.293 4.470 0.000 0.000 0.232 442 S C 2.076 176.651 174.600 -0.042 0.000 1.025 442 S CA 1.651 59.834 58.200 -0.028 0.000 0.993 442 S CB -0.752 62.434 63.200 -0.023 0.000 0.808 442 S HN 0.241 nan 8.310 nan 0.000 0.478 443 T N 2.541 117.066 114.554 -0.048 0.000 2.809 443 T HA 0.217 4.567 4.350 0.000 0.000 0.260 443 T C 1.732 176.369 174.700 -0.104 0.000 1.039 443 T CA 1.137 63.196 62.100 -0.069 0.000 1.141 443 T CB -0.464 68.364 68.868 -0.067 0.000 0.869 443 T HN 0.283 nan 8.240 nan 0.000 0.437 444 L N 0.921 122.082 121.223 -0.104 0.000 2.013 444 L HA -0.229 4.111 4.340 0.000 0.000 0.212 444 L C 2.894 179.690 176.870 -0.123 0.000 1.073 444 L CA 1.726 56.484 54.840 -0.137 0.000 0.753 444 L CB -0.523 41.477 42.059 -0.099 0.000 0.890 444 L HN 0.350 nan 8.230 nan 0.000 0.432 445 Q N -0.782 118.970 119.800 -0.080 0.000 2.050 445 Q HA -0.261 4.080 4.340 0.000 0.000 0.202 445 Q C 2.356 178.315 176.000 -0.068 0.000 0.980 445 Q CA 1.475 57.239 55.803 -0.065 0.000 0.840 445 Q CB 0.016 28.727 28.738 -0.045 0.000 0.898 445 Q HN 0.347 nan 8.270 nan 0.000 0.424 446 Q N -0.187 119.574 119.800 -0.066 0.000 2.096 446 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 446 Q C 1.952 177.914 176.000 -0.063 0.000 0.982 446 Q CA 1.723 57.492 55.803 -0.056 0.000 0.850 446 Q CB -0.455 28.253 28.738 -0.049 0.000 0.901 446 Q HN 0.525 nan 8.270 nan 0.000 0.422 447 A N 0.229 122.985 122.820 -0.106 0.000 1.898 447 A HA -0.130 4.190 4.320 0.000 0.000 0.216 447 A C 2.177 179.720 177.584 -0.068 0.000 1.181 447 A CA 1.109 53.071 52.037 -0.125 0.000 0.620 447 A CB -0.568 18.187 19.000 -0.408 0.000 0.819 447 A HN 0.344 nan 8.150 nan 0.000 0.442 448 I N -0.601 119.907 120.570 -0.103 0.000 2.163 448 I HA -0.192 3.978 4.170 0.000 0.000 0.240 448 I C 2.340 178.420 176.117 -0.061 0.000 1.081 448 I CA 1.122 62.378 61.300 -0.073 0.000 1.353 448 I CB -0.435 37.525 38.000 -0.066 0.000 1.054 448 I HN 0.130 nan 8.210 nan 0.000 0.407 449 V N 1.193 121.074 119.914 -0.056 0.000 2.392 449 V HA -0.310 3.810 4.120 0.000 0.000 0.249 449 V C 2.040 178.105 176.094 -0.047 0.000 1.059 449 V CA 2.196 64.467 62.300 -0.049 0.000 1.051 449 V CB -1.033 30.765 31.823 -0.041 0.000 0.658 449 V HN 0.466 nan 8.190 nan 0.000 0.455 450 N N -0.263 118.411 118.700 -0.044 0.000 2.069 450 N HA -0.189 4.551 4.740 0.000 0.000 0.191 450 N C 1.801 177.260 175.510 -0.085 0.000 1.031 450 N CA 1.820 54.843 53.050 -0.044 0.000 0.852 450 N CB -0.231 38.245 38.487 -0.019 0.000 1.018 450 N HN 0.438 nan 8.380 nan 0.000 0.423 451 T N 0.617 115.102 114.554 -0.116 0.000 2.803 451 T HA -0.210 4.141 4.350 0.000 0.000 0.269 451 T C 1.773 176.385 174.700 -0.146 0.000 1.052 451 T CA 1.131 63.080 62.100 -0.252 0.000 1.136 451 T CB -0.108 68.567 68.868 -0.321 0.000 0.864 451 T HN 0.352 nan 8.240 nan 0.000 0.467 452 Q N 0.083 119.845 119.800 -0.063 0.000 2.036 452 Q HA -0.028 4.312 4.340 0.000 0.000 0.195 452 Q C 2.391 178.393 176.000 0.004 0.000 0.971 452 Q CA 0.959 56.755 55.803 -0.011 0.000 0.826 452 Q CB -0.017 28.694 28.738 -0.045 0.000 0.896 452 Q HN 0.337 nan 8.270 nan 0.000 0.449 453 V N 0.285 120.189 119.914 -0.016 0.000 2.379 453 V HA -0.165 3.956 4.120 0.000 0.000 0.245 453 V C 2.194 178.288 176.094 0.002 0.000 1.044 453 V CA 1.337 63.635 62.300 -0.003 0.000 1.036 453 V CB 0.039 31.855 31.823 -0.012 0.000 0.664 453 V HN 0.246 nan 8.190 nan 0.000 0.453 454 V N -0.394 119.507 119.914 -0.022 0.000 2.426 454 V HA -0.075 4.045 4.120 0.000 0.000 0.242 454 V C 2.067 178.149 176.094 -0.020 0.000 1.036 454 V CA 1.560 63.848 62.300 -0.020 0.000 1.044 454 V CB -0.513 31.290 31.823 -0.034 0.000 0.688 454 V HN 0.498 nan 8.190 nan 0.000 0.462 455 D N 0.378 120.725 120.400 -0.088 0.000 2.194 455 D HA 0.042 4.682 4.640 0.000 0.000 0.204 455 D C 1.933 178.315 176.300 0.138 0.000 0.964 455 D CA 1.518 55.439 54.000 -0.131 0.000 0.846 455 D CB 0.185 40.598 40.800 -0.645 0.000 0.962 455 D HN 0.542 nan 8.370 nan 0.000 0.490 456 G N 0.354 109.251 108.800 0.162 0.000 2.176 456 G HA2 -0.260 3.700 3.960 0.000 0.000 0.253 456 G HA3 -0.260 3.700 3.960 0.000 0.000 0.253 456 G C 0.276 175.439 174.900 0.438 0.000 0.979 456 G CA -0.143 45.116 45.100 0.265 0.000 0.641 456 G HN 0.129 nan 8.290 nan 0.000 0.530 457 F N -0.014 120.017 119.950 0.134 0.000 2.535 457 F HA 0.593 5.121 4.527 0.000 0.000 0.332 457 F C 0.821 176.762 175.800 0.235 0.000 1.208 457 F CA -1.440 56.689 58.000 0.215 0.000 1.330 457 F CB 0.060 39.224 39.000 0.273 0.000 1.167 457 F HN 0.043 nan 8.300 nan 0.000 0.597 458 F N 1.407 121.555 119.950 0.331 0.000 2.410 458 F HA 0.522 5.050 4.527 0.000 0.000 0.349 458 F C -0.612 175.337 175.800 0.249 0.000 1.117 458 F CA -0.667 57.474 58.000 0.235 0.000 1.104 458 F CB 0.729 39.852 39.000 0.204 0.000 1.122 458 F HN 0.007 nan 8.300 nan 0.000 0.483 459 V N 6.095 125.885 119.914 -0.207 0.000 2.398 459 V HA 0.342 4.462 4.120 0.000 0.000 0.286 459 V C -0.649 175.341 176.094 -0.173 0.000 1.026 459 V CA -0.754 61.524 62.300 -0.038 0.000 0.868 459 V CB 1.482 33.277 31.823 -0.046 0.000 0.982 459 V HN 0.595 nan 8.190 nan 0.000 0.443 460 K N 5.279 125.686 120.400 0.011 0.000 2.394 460 K HA 0.524 4.844 4.320 0.000 0.000 0.260 460 K C -0.459 176.080 176.600 -0.103 0.000 0.967 460 K CA -0.383 55.856 56.287 -0.080 0.000 0.855 460 K CB 0.967 33.296 32.500 -0.286 0.000 1.101 460 K HN 0.600 nan 8.250 nan 0.000 0.433 461 R N 2.610 123.058 120.500 -0.086 0.000 2.265 461 R HA 0.542 4.882 4.340 0.000 0.000 0.319 461 R C -0.703 175.559 176.300 -0.063 0.000 1.006 461 R CA -0.852 55.216 56.100 -0.054 0.000 0.880 461 R CB 1.599 31.876 30.300 -0.038 0.000 1.077 461 R HN 0.300 nan 8.270 nan 0.000 0.454 462 V N 2.001 121.886 119.914 -0.047 0.000 3.074 462 V HA 0.137 4.257 4.120 0.000 0.000 0.314 462 V C 0.554 176.642 176.094 -0.010 0.000 1.117 462 V CA -0.493 61.787 62.300 -0.034 0.000 1.014 462 V CB 2.202 33.999 31.823 -0.044 0.000 1.057 462 V HN 0.810 nan 8.190 nan 0.000 0.438 463 Q N 0.307 120.106 119.800 -0.002 0.000 2.373 463 Q HA 0.143 4.483 4.340 0.000 0.000 0.210 463 Q C -0.351 175.653 176.000 0.007 0.000 0.913 463 Q CA 1.032 56.837 55.803 0.003 0.000 0.911 463 Q CB 0.552 29.293 28.738 0.005 0.000 1.040 463 Q HN 0.987 nan 8.270 nan 0.000 0.521 464 D N -3.667 116.738 120.400 0.009 0.000 2.779 464 D HA 0.275 4.915 4.640 0.000 0.000 0.331 464 D C 0.037 176.345 176.300 0.015 0.000 1.331 464 D CA -0.064 53.944 54.000 0.013 0.000 0.866 464 D CB -0.080 40.727 40.800 0.012 0.000 1.409 464 D HN -0.083 nan 8.370 nan 0.000 0.486 465 A N -0.036 122.795 122.820 0.017 0.000 1.892 465 A HA -0.244 4.076 4.320 0.000 0.000 0.218 465 A C 1.912 179.500 177.584 0.006 0.000 1.188 465 A CA 2.436 54.483 52.037 0.016 0.000 0.631 465 A CB -0.882 18.130 19.000 0.019 0.000 0.822 465 A HN 0.581 nan 8.150 nan 0.000 0.447 466 K N -0.550 119.855 120.400 0.008 0.000 2.026 466 K HA -0.204 4.116 4.320 0.000 0.000 0.208 466 K C 2.067 178.674 176.600 0.012 0.000 1.048 466 K CA 1.759 58.049 56.287 0.006 0.000 0.929 466 K CB -0.204 32.302 32.500 0.010 0.000 0.713 466 K HN 0.603 nan 8.250 nan 0.000 0.439 467 E N -0.170 120.041 120.200 0.018 0.000 2.153 467 E HA -0.141 4.210 4.350 0.000 0.000 0.194 467 E C 1.802 178.430 176.600 0.047 0.000 0.988 467 E CA 1.244 57.663 56.400 0.031 0.000 0.811 467 E CB 0.131 29.845 29.700 0.023 0.000 0.746 467 E HN 0.244 nan 8.360 nan 0.000 0.466 468 S N 0.097 115.811 115.700 0.023 0.000 2.368 468 S HA -0.147 4.323 4.470 0.000 0.000 0.224 468 S C 1.940 176.539 174.600 -0.002 0.000 1.029 468 S CA 0.805 59.016 58.200 0.018 0.000 0.988 468 S CB -0.179 63.010 63.200 -0.018 0.000 0.838 468 S HN 0.443 nan 8.310 nan 0.000 0.462 469 A N 2.125 124.925 122.820 -0.033 0.000 1.849 469 A HA -0.039 4.281 4.320 0.000 0.000 0.217 469 A C 2.420 179.991 177.584 -0.022 0.000 1.202 469 A CA 2.054 54.053 52.037 -0.064 0.000 0.629 469 A CB -1.514 17.458 19.000 -0.047 0.000 0.834 469 A HN 0.536 nan 8.150 nan 0.000 0.447 470 A N -1.496 121.333 122.820 0.016 0.000 1.896 470 A HA -0.274 4.046 4.320 0.000 0.000 0.220 470 A C 2.180 179.788 177.584 0.041 0.000 1.206 470 A CA 2.228 54.285 52.037 0.032 0.000 0.647 470 A CB -1.137 17.891 19.000 0.046 0.000 0.828 470 A HN 0.930 nan 8.150 nan 0.000 0.455 471 Y N 0.479 120.757 120.300 -0.037 0.000 2.193 471 Y HA -0.199 4.351 4.550 0.000 0.000 0.285 471 Y C 1.956 177.846 175.900 -0.017 0.000 1.166 471 Y CA 1.905 59.985 58.100 -0.033 0.000 1.181 471 Y CB -0.284 38.160 38.460 -0.026 0.000 0.976 471 Y HN 0.258 nan 8.280 nan 0.000 0.520 472 L N -0.901 120.268 121.223 -0.090 0.000 2.027 472 L HA -0.197 4.144 4.340 0.000 0.000 0.206 472 L C 2.763 179.640 176.870 0.012 0.000 1.074 472 L CA 1.879 56.672 54.840 -0.079 0.000 0.745 472 L CB -1.247 40.707 42.059 -0.176 0.000 0.898 472 L HN 0.325 nan 8.230 nan 0.000 0.433 473 T N -0.154 114.398 114.554 -0.004 0.000 2.652 473 T HA -0.232 4.118 4.350 0.000 0.000 0.267 473 T C 1.853 176.557 174.700 0.007 0.000 1.039 473 T CA 1.621 63.745 62.100 0.038 0.000 1.153 473 T CB -0.431 68.457 68.868 0.033 0.000 0.863 473 T HN 0.216 nan 8.240 nan 0.000 0.428 474 I N 0.635 121.176 120.570 -0.048 0.000 2.248 474 I HA -0.189 3.982 4.170 0.000 0.000 0.248 474 I C 2.859 178.891 176.117 -0.142 0.000 1.107 474 I CA 1.463 62.732 61.300 -0.053 0.000 1.373 474 I CB -0.408 37.516 38.000 -0.128 0.000 1.055 474 I HN 0.327 nan 8.210 nan 0.000 0.418 475 M N -0.079 119.326 119.600 -0.326 0.000 2.175 475 M HA -0.145 4.335 4.480 0.000 0.000 0.264 475 M C 2.424 178.427 176.300 -0.496 0.000 1.063 475 M CA 1.885 56.874 55.300 -0.519 0.000 1.119 475 M CB -1.305 30.908 32.600 -0.645 0.000 1.377 475 M HN 0.268 nan 8.290 nan 0.000 0.415 476 T N 0.224 114.652 114.554 -0.210 0.000 2.674 476 T HA -0.119 4.231 4.350 0.000 0.000 0.265 476 T C 1.948 176.594 174.700 -0.089 0.000 1.039 476 T CA 1.214 63.247 62.100 -0.112 0.000 1.150 476 T CB -0.231 68.775 68.868 0.231 0.000 0.864 476 T HN 0.378 nan 8.240 nan 0.000 0.427 477 R N 0.117 120.612 120.500 -0.007 0.000 2.082 477 R HA -0.101 4.240 4.340 0.000 0.000 0.234 477 R C 2.396 178.676 176.300 -0.033 0.000 1.136 477 R CA 1.721 57.821 56.100 -0.000 0.000 0.935 477 R CB -0.733 29.585 30.300 0.030 0.000 0.842 477 R HN 0.374 nan 8.270 nan 0.000 0.430 478 Y N 1.176 121.379 120.300 -0.163 0.000 2.241 478 Y HA -0.187 4.363 4.550 0.000 0.000 0.286 478 Y C 2.231 178.029 175.900 -0.170 0.000 1.166 478 Y CA 1.167 59.167 58.100 -0.167 0.000 1.203 478 Y CB -0.344 37.990 38.460 -0.209 0.000 0.977 478 Y HN 0.057 nan 8.280 nan 0.000 0.529 479 L N -0.792 120.376 121.223 -0.091 0.000 2.093 479 L HA -0.250 4.090 4.340 0.000 0.000 0.208 479 L C 2.321 179.232 176.870 0.067 0.000 1.085 479 L CA 1.234 56.017 54.840 -0.096 0.000 0.755 479 L CB -0.418 41.413 42.059 -0.380 0.000 0.904 479 L HN 0.266 nan 8.230 nan 0.000 0.435 480 Q N -0.211 119.595 119.800 0.011 0.000 1.993 480 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 480 Q C 2.207 178.250 176.000 0.073 0.000 0.984 480 Q CA 1.573 57.415 55.803 0.065 0.000 0.837 480 Q CB 0.004 28.759 28.738 0.028 0.000 0.902 480 Q HN 0.182 nan 8.270 nan 0.000 0.423 481 K N 0.723 121.115 120.400 -0.014 0.000 2.074 481 K HA -0.131 4.190 4.320 0.000 0.000 0.209 481 K C 1.815 178.396 176.600 -0.033 0.000 1.048 481 K CA 1.159 57.416 56.287 -0.052 0.000 0.926 481 K CB -0.306 32.104 32.500 -0.150 0.000 0.713 481 K HN 0.161 nan 8.250 nan 0.000 0.444 482 L N -1.006 120.198 121.223 -0.031 0.000 2.362 482 L HA -0.122 4.219 4.340 0.000 0.000 0.219 482 L C 1.228 177.989 176.870 -0.182 0.000 1.134 482 L CA 0.970 55.744 54.840 -0.110 0.000 0.807 482 L CB -0.158 41.812 42.059 -0.149 0.000 0.927 482 L HN 0.213 nan 8.230 nan 0.000 0.447 483 Y N -1.280 119.027 120.300 0.012 0.000 2.467 483 Y HA 0.049 4.599 4.550 0.000 0.000 0.250 483 Y C 2.232 178.195 175.900 0.105 0.000 1.155 483 Y CA -0.356 57.784 58.100 0.067 0.000 1.249 483 Y CB 0.183 38.701 38.460 0.096 0.000 1.146 483 Y HN 0.060 nan 8.280 nan 0.000 0.524 484 Q N 0.658 120.547 119.800 0.148 0.000 2.105 484 Q HA -0.319 4.021 4.340 0.000 0.000 0.217 484 Q C 0.892 176.926 176.000 0.056 0.000 1.029 484 Q CA 2.019 57.865 55.803 0.071 0.000 0.899 484 Q CB -0.539 28.205 28.738 0.009 0.000 1.000 484 Q HN 0.394 nan 8.270 nan 0.000 0.414 485 N N -0.764 117.965 118.700 0.049 0.000 2.467 485 N HA 0.133 4.873 4.740 0.000 0.000 0.278 485 N C -1.582 173.965 175.510 0.062 0.000 1.306 485 N CA -0.149 52.922 53.050 0.034 0.000 0.905 485 N CB 0.291 38.779 38.487 0.002 0.000 1.236 485 N HN 0.064 nan 8.380 nan 0.000 0.509 486 C N -0.372 119.017 119.300 0.149 0.000 2.355 486 C HA 0.615 5.075 4.460 0.000 0.000 0.332 486 C C 0.515 175.624 174.990 0.199 0.000 1.255 486 C CA -0.819 58.286 59.018 0.145 0.000 1.792 486 C CB 0.835 28.675 27.740 0.167 0.000 2.300 486 C HN 0.416 nan 8.230 nan 0.000 0.515 487 T N 5.524 120.093 114.554 0.025 0.000 2.772 487 T HA 0.547 4.898 4.350 0.000 0.000 0.288 487 T C -0.462 174.033 174.700 -0.341 0.000 0.994 487 T CA -0.561 61.489 62.100 -0.083 0.000 0.951 487 T CB -0.172 68.558 68.868 -0.231 0.000 0.933 487 T HN 0.556 nan 8.240 nan 0.000 0.447 488 L N 3.650 124.723 121.223 -0.251 0.000 2.307 488 L HA 0.676 5.016 4.340 0.000 0.000 0.282 488 L C -0.438 176.226 176.870 -0.343 0.000 1.051 488 L CA -0.795 53.864 54.840 -0.303 0.000 0.804 488 L CB -0.137 41.811 42.059 -0.184 0.000 1.197 488 L HN 0.445 nan 8.230 nan 0.000 0.431 489 F N 1.474 121.443 119.950 0.033 0.000 2.294 489 F HA 0.582 5.110 4.527 0.000 0.000 0.319 489 F C 0.658 176.352 175.800 -0.176 0.000 1.107 489 F CA -0.652 57.337 58.000 -0.018 0.000 1.094 489 F CB 0.844 39.830 39.000 -0.023 0.000 1.508 489 F HN 0.631 nan 8.300 nan 0.000 0.506 490 C N 2.773 122.008 119.300 -0.108 0.000 2.442 490 C HA 0.520 4.980 4.460 0.000 0.000 0.335 490 C C -0.013 174.803 174.990 -0.290 0.000 1.134 490 C CA -0.777 57.996 59.018 -0.408 0.000 1.344 490 C CB 0.037 27.052 27.740 -1.209 0.000 1.956 490 C HN 0.798 nan 8.230 nan 0.000 0.438 509 N N 1.046 119.758 118.700 0.019 0.000 2.456 509 N HA 0.556 5.297 4.740 0.000 0.000 0.296 509 N C 0.089 175.648 175.510 0.081 0.000 1.102 509 N CA 0.089 53.175 53.050 0.060 0.000 0.924 509 N CB 1.773 40.345 38.487 0.141 0.000 1.186 509 N HN 1.133 nan 8.380 nan 0.000 0.492 510 L N -0.601 120.721 121.223 0.165 0.000 3.548 510 L HA -0.220 4.120 4.340 0.000 0.000 0.443 510 L C -0.417 176.493 176.870 0.068 0.000 1.286 510 L CA 0.092 55.009 54.840 0.128 0.000 0.863 510 L CB -1.863 40.156 42.059 -0.066 0.000 1.734 510 L HN 0.550 nan 8.230 nan 0.000 0.873 511 S N -1.236 114.538 115.700 0.123 0.000 2.593 511 S HA 0.170 4.640 4.470 0.000 0.000 0.269 511 S C 0.777 175.489 174.600 0.187 0.000 1.334 511 S CA -0.212 58.047 58.200 0.098 0.000 1.015 511 S CB 1.487 64.715 63.200 0.046 0.000 0.912 511 S HN 0.479 nan 8.310 nan 0.000 0.541 512 C N 1.896 121.277 119.300 0.135 0.000 2.863 512 C HA 0.489 4.949 4.460 0.000 0.000 0.284 512 C C 0.907 175.971 174.990 0.122 0.000 1.426 512 C CA -0.380 58.718 59.018 0.133 0.000 1.782 512 C CB -1.134 26.655 27.740 0.082 0.000 2.554 512 C HN 0.750 nan 8.230 nan 0.000 0.566 513 S N 1.495 117.264 115.700 0.116 0.000 2.524 513 S HA 0.731 5.201 4.470 0.000 0.000 0.227 513 S C -0.624 173.997 174.600 0.034 0.000 1.304 513 S CA -0.316 57.954 58.200 0.117 0.000 1.185 513 S CB -0.198 63.071 63.200 0.116 0.000 1.104 513 S HN 0.417 nan 8.310 nan 0.000 0.475 514 L N 3.247 124.469 121.223 -0.001 0.000 2.216 514 L HA 0.771 5.111 4.340 0.000 0.000 0.260 514 L C -0.039 176.798 176.870 -0.056 0.000 1.036 514 L CA -1.435 53.385 54.840 -0.033 0.000 0.914 514 L CB 1.399 43.431 42.059 -0.046 0.000 1.501 514 L HN 0.572 nan 8.230 nan 0.000 0.485 515 M N 0.031 119.607 119.600 -0.040 0.000 2.598 515 M HA 0.806 5.286 4.480 0.000 0.000 0.317 515 M C -0.429 175.886 176.300 0.025 0.000 1.179 515 M CA -0.706 54.574 55.300 -0.033 0.000 0.936 515 M CB 1.821 34.423 32.600 0.004 0.000 1.713 515 M HN 0.500 nan 8.290 nan 0.000 0.460 516 A N 1.359 124.204 122.820 0.041 0.000 2.483 516 A HA 0.212 4.532 4.320 0.000 0.000 0.238 516 A C 0.393 178.129 177.584 0.254 0.000 1.070 516 A CA -0.301 51.858 52.037 0.204 0.000 0.770 516 A CB -0.172 18.989 19.000 0.268 0.000 1.008 516 A HN 0.979 nan 8.150 nan 0.000 0.497 517 F N 2.010 122.074 119.950 0.191 0.000 2.171 517 F HA -0.186 4.341 4.527 0.000 0.000 0.300 517 F C 2.590 178.549 175.800 0.264 0.000 1.090 517 F CA 2.709 60.844 58.000 0.226 0.000 1.293 517 F CB -0.318 38.782 39.000 0.167 0.000 1.013 517 F HN 0.669 nan 8.300 nan 0.000 0.486 518 T N -2.362 112.375 114.554 0.305 0.000 2.821 518 T HA -0.232 4.119 4.350 0.000 0.000 0.267 518 T C 1.892 176.628 174.700 0.061 0.000 1.046 518 T CA 1.471 63.669 62.100 0.164 0.000 1.139 518 T CB -0.739 68.246 68.868 0.195 0.000 0.871 518 T HN 0.539 nan 8.240 nan 0.000 0.454 519 E N -0.153 120.106 120.200 0.097 0.000 2.204 519 E HA -0.086 4.264 4.350 0.000 0.000 0.194 519 E C 1.764 178.400 176.600 0.060 0.000 0.989 519 E CA 0.826 57.281 56.400 0.091 0.000 0.824 519 E CB -0.199 29.549 29.700 0.080 0.000 0.756 519 E HN 0.651 nan 8.360 nan 0.000 0.477 520 F N 1.522 121.393 119.950 -0.131 0.000 2.098 520 F HA -0.065 4.462 4.527 0.000 0.000 0.294 520 F C 1.812 177.452 175.800 -0.265 0.000 1.107 520 F CA 1.678 59.551 58.000 -0.211 0.000 1.234 520 F CB -0.667 38.154 39.000 -0.298 0.000 1.002 520 F HN -0.073 nan 8.300 nan 0.000 0.472 521 N N -1.431 116.729 118.700 -0.900 0.000 2.309 521 N HA -0.238 4.502 4.740 0.000 0.000 0.182 521 N C 1.849 177.090 175.510 -0.448 0.000 1.018 521 N CA 0.842 53.364 53.050 -0.881 0.000 0.876 521 N CB -0.275 37.861 38.487 -0.585 0.000 0.972 521 N HN 0.450 nan 8.380 nan 0.000 0.434 522 Y N 0.754 120.847 120.300 -0.345 0.000 2.184 522 Y HA 0.024 4.574 4.550 0.000 0.000 0.290 522 Y C 2.267 178.042 175.900 -0.209 0.000 1.129 522 Y CA 1.756 59.731 58.100 -0.207 0.000 1.144 522 Y CB -0.717 37.671 38.460 -0.120 0.000 0.995 522 Y HN -0.091 nan 8.280 nan 0.000 0.513 523 G N -0.259 108.319 108.800 -0.369 0.000 2.448 523 G HA2 -0.144 3.817 3.960 0.000 0.000 0.218 523 G HA3 -0.144 3.817 3.960 0.000 0.000 0.218 523 G C 1.765 176.424 174.900 -0.400 0.000 1.135 523 G CA 0.703 45.563 45.100 -0.399 0.000 0.784 523 G HN 0.597 nan 8.290 nan 0.000 0.543 524 A N 0.713 123.248 122.820 -0.474 0.000 1.898 524 A HA 0.090 4.410 4.320 0.000 0.000 0.216 524 A C 2.296 179.679 177.584 -0.335 0.000 1.181 524 A CA 1.187 52.961 52.037 -0.438 0.000 0.620 524 A CB -0.343 18.262 19.000 -0.658 0.000 0.819 524 A HN 0.380 nan 8.150 nan 0.000 0.442 525 I N -0.995 119.362 120.570 -0.355 0.000 2.546 525 I HA -0.194 3.977 4.170 0.000 0.000 0.255 525 I C 2.107 178.069 176.117 -0.259 0.000 1.163 525 I CA 1.213 62.356 61.300 -0.262 0.000 1.457 525 I CB -0.050 37.815 38.000 -0.225 0.000 1.092 525 I HN 0.282 nan 8.210 nan 0.000 0.434 526 K N 0.189 120.374 120.400 -0.358 0.000 2.098 526 K HA -0.029 4.291 4.320 0.000 0.000 0.203 526 K C 1.672 178.157 176.600 -0.191 0.000 1.051 526 K CA 0.774 56.881 56.287 -0.300 0.000 0.957 526 K CB -0.225 32.029 32.500 -0.411 0.000 0.738 526 K HN 0.287 nan 8.250 nan 0.000 0.447 527 N N 2.072 120.648 118.700 -0.206 0.000 2.348 527 N HA -0.166 4.574 4.740 0.000 0.000 0.185 527 N C 1.317 176.774 175.510 -0.088 0.000 1.019 527 N CA 1.212 54.171 53.050 -0.151 0.000 0.880 527 N CB 0.021 38.386 38.487 -0.204 0.000 0.965 527 N HN 0.412 nan 8.380 nan 0.000 0.437 528 K N -0.734 119.609 120.400 -0.094 0.000 2.372 528 K HA 0.171 4.491 4.320 0.000 0.000 0.200 528 K C 0.308 176.893 176.600 -0.025 0.000 1.022 528 K CA -0.336 55.926 56.287 -0.040 0.000 1.125 528 K CB 0.003 32.473 32.500 -0.050 0.000 0.855 528 K HN -0.066 nan 8.250 nan 0.000 0.524 529 C N 2.278 121.553 119.300 -0.041 0.000 2.536 529 C HA 0.236 4.696 4.460 0.000 0.000 0.396 529 C C -0.152 174.839 174.990 0.002 0.000 1.279 529 C CA -0.237 58.764 59.018 -0.027 0.000 2.148 529 C CB 0.181 27.892 27.740 -0.048 0.000 2.584 529 C HN 0.573 nan 8.230 nan 0.000 0.579 530 Q N 2.495 122.302 119.800 0.012 0.000 2.248 530 Q HA 0.580 4.920 4.340 0.000 0.000 0.263 530 Q C -0.099 175.916 176.000 0.025 0.000 1.007 530 Q CA -0.379 55.441 55.803 0.027 0.000 0.877 530 Q CB 2.047 30.805 28.738 0.033 0.000 1.315 530 Q HN 0.854 nan 8.270 nan 0.000 0.454 531 T N -3.030 111.545 114.554 0.034 0.000 2.932 531 T HA 0.321 4.672 4.350 0.000 0.000 0.289 531 T C 1.086 175.815 174.700 0.047 0.000 1.039 531 T CA -0.806 61.315 62.100 0.034 0.000 1.024 531 T CB 1.104 69.993 68.868 0.035 0.000 1.090 531 T HN 0.276 nan 8.240 nan 0.000 0.496 532 V N 1.873 121.813 119.914 0.043 0.000 2.282 532 V HA -0.258 3.862 4.120 0.000 0.000 0.249 532 V C 2.978 179.133 176.094 0.103 0.000 1.057 532 V CA 2.512 64.843 62.300 0.051 0.000 1.032 532 V CB -1.173 30.665 31.823 0.025 0.000 0.645 532 V HN 1.002 nan 8.190 nan 0.000 0.447 533 R N 0.755 121.321 120.500 0.111 0.000 2.115 533 R HA -0.159 4.181 4.340 0.000 0.000 0.230 533 R C 1.962 178.346 176.300 0.140 0.000 1.111 533 R CA 1.886 58.085 56.100 0.166 0.000 0.976 533 R CB -0.593 29.778 30.300 0.119 0.000 0.870 533 R HN 0.549 nan 8.270 nan 0.000 0.445 534 E N 0.955 121.209 120.200 0.090 0.000 2.058 534 E HA -0.150 4.200 4.350 0.000 0.000 0.194 534 E C 2.080 178.732 176.600 0.087 0.000 0.997 534 E CA 1.700 58.139 56.400 0.065 0.000 0.801 534 E CB -0.042 29.687 29.700 0.050 0.000 0.746 534 E HN 0.173 nan 8.360 nan 0.000 0.450 535 V N 1.114 121.093 119.914 0.108 0.000 2.427 535 V HA -0.228 3.892 4.120 0.000 0.000 0.248 535 V C 1.942 178.165 176.094 0.215 0.000 1.051 535 V CA 1.546 63.921 62.300 0.125 0.000 1.048 535 V CB -0.512 31.371 31.823 0.101 0.000 0.666 535 V HN 0.308 nan 8.190 nan 0.000 0.456 536 F N 0.842 120.813 119.950 0.035 0.000 2.134 536 F HA -0.217 4.310 4.527 0.000 0.000 0.299 536 F C 2.375 178.206 175.800 0.051 0.000 1.097 536 F CA 1.045 59.073 58.000 0.046 0.000 1.264 536 F CB -0.070 38.950 39.000 0.033 0.000 1.001 536 F HN 0.179 nan 8.300 nan 0.000 0.479 537 A N 0.970 123.806 122.820 0.027 0.000 1.858 537 A HA -0.201 4.119 4.320 0.000 0.000 0.216 537 A C 2.144 179.711 177.584 -0.028 0.000 1.190 537 A CA 1.323 53.303 52.037 -0.095 0.000 0.617 537 A CB -0.736 18.231 19.000 -0.055 0.000 0.827 537 A HN 0.277 nan 8.150 nan 0.000 0.443 538 R N -0.022 120.495 120.500 0.027 0.000 2.133 538 R HA -0.196 4.144 4.340 0.000 0.000 0.247 538 R C 2.227 178.560 176.300 0.055 0.000 1.151 538 R CA 1.924 58.044 56.100 0.034 0.000 0.971 538 R CB -0.923 29.406 30.300 0.047 0.000 0.866 538 R HN 0.786 nan 8.270 nan 0.000 0.447 539 Q N 0.109 119.977 119.800 0.114 0.000 2.046 539 Q HA -0.032 4.308 4.340 0.000 0.000 0.200 539 Q C 2.359 178.432 176.000 0.122 0.000 0.975 539 Q CA 1.025 56.920 55.803 0.153 0.000 0.836 539 Q CB -0.133 28.776 28.738 0.284 0.000 0.896 539 Q HN 0.298 nan 8.270 nan 0.000 0.428 540 L N 0.108 121.379 121.223 0.079 0.000 2.131 540 L HA -0.164 4.176 4.340 0.000 0.000 0.210 540 L C 2.304 179.173 176.870 -0.000 0.000 1.092 540 L CA 0.881 55.737 54.840 0.027 0.000 0.759 540 L CB -0.309 41.677 42.059 -0.122 0.000 0.903 540 L HN 0.345 nan 8.230 nan 0.000 0.435 541 M N -0.917 118.675 119.600 -0.013 0.000 2.632 541 M HA -0.135 4.345 4.480 0.000 0.000 0.256 541 M C 1.497 177.794 176.300 -0.006 0.000 1.080 541 M CA 0.844 56.132 55.300 -0.020 0.000 1.084 541 M CB -0.138 32.448 32.600 -0.024 0.000 1.439 541 M HN 0.244 nan 8.290 nan 0.000 0.509 542 Q N 0.292 120.098 119.800 0.010 0.000 2.482 542 Q HA 0.209 4.550 4.340 0.000 0.000 0.209 542 Q C 0.334 176.332 176.000 -0.002 0.000 0.961 542 Q CA 0.582 56.390 55.803 0.008 0.000 0.945 542 Q CB -0.046 28.703 28.738 0.018 0.000 1.012 542 Q HN 0.531 nan 8.270 nan 0.000 0.515 543 I N 1.095 121.662 120.570 -0.005 0.000 2.297 543 I HA 0.072 4.242 4.170 0.000 0.000 0.291 543 I C 0.367 176.474 176.117 -0.018 0.000 1.033 543 I CA -0.559 60.734 61.300 -0.011 0.000 1.253 543 I CB 1.248 39.245 38.000 -0.005 0.000 1.396 543 I HN -0.147 nan 8.210 nan 0.000 0.476 544 S N 4.741 120.431 115.700 -0.017 0.000 2.575 544 S HA 0.237 4.707 4.470 0.000 0.000 0.295 544 S C 1.081 175.667 174.600 -0.024 0.000 1.267 544 S CA 1.108 59.297 58.200 -0.019 0.000 1.074 544 S CB 0.047 63.238 63.200 -0.015 0.000 0.829 544 S HN 1.061 nan 8.310 nan 0.000 0.497 545 G N 3.011 111.792 108.800 -0.032 0.000 2.253 545 G HA2 -0.210 3.750 3.960 0.000 0.000 0.209 545 G HA3 -0.210 3.750 3.960 0.000 0.000 0.209 545 G C 0.018 174.872 174.900 -0.077 0.000 0.997 545 G CA -0.085 44.988 45.100 -0.045 0.000 0.640 545 G HN 0.967 nan 8.290 nan 0.000 0.496 546 V N 3.684 123.556 119.914 -0.070 0.000 2.267 546 V HA 0.538 4.658 4.120 0.000 0.000 0.254 546 V C 1.167 177.207 176.094 -0.089 0.000 1.144 546 V CA 0.141 62.383 62.300 -0.097 0.000 0.992 546 V CB 0.400 32.181 31.823 -0.070 0.000 1.199 546 V HN 0.863 nan 8.190 nan 0.000 0.493 547 S N 3.719 119.354 115.700 -0.109 0.000 2.608 547 S HA 0.339 4.809 4.470 0.000 0.000 0.261 547 S C 1.649 176.206 174.600 -0.071 0.000 1.314 547 S CA 0.146 58.303 58.200 -0.072 0.000 0.992 547 S CB 1.385 64.554 63.200 -0.052 0.000 0.935 547 S HN 0.707 nan 8.310 nan 0.000 0.564 548 G N 0.343 109.116 108.800 -0.046 0.000 2.450 548 G HA2 -0.182 3.778 3.960 0.000 0.000 0.220 548 G HA3 -0.182 3.778 3.960 0.000 0.000 0.220 548 G C 0.940 175.822 174.900 -0.030 0.000 1.130 548 G CA 0.839 45.913 45.100 -0.043 0.000 0.760 548 G HN 0.764 nan 8.290 nan 0.000 0.557 549 D N 0.737 121.137 120.400 -0.000 0.000 2.117 549 D HA -0.051 4.589 4.640 0.000 0.000 0.197 549 D C 2.539 178.870 176.300 0.052 0.000 0.987 549 D CA 0.878 54.915 54.000 0.063 0.000 0.829 549 D CB -0.112 40.787 40.800 0.165 0.000 0.961 549 D HN 0.326 nan 8.370 nan 0.000 0.460 550 K N 0.615 120.960 120.400 -0.092 0.000 2.148 550 K HA 0.027 4.347 4.320 0.000 0.000 0.204 550 K C 2.127 178.667 176.600 -0.101 0.000 1.050 550 K CA 0.904 57.066 56.287 -0.208 0.000 0.942 550 K CB 0.025 32.254 32.500 -0.452 0.000 0.724 550 K HN 0.005 nan 8.250 nan 0.000 0.446 551 A N 1.963 124.723 122.820 -0.100 0.000 1.877 551 A HA -0.102 4.218 4.320 0.000 0.000 0.216 551 A C 2.465 179.991 177.584 -0.096 0.000 1.186 551 A CA 1.807 53.774 52.037 -0.117 0.000 0.620 551 A CB -0.751 18.178 19.000 -0.119 0.000 0.822 551 A HN 0.308 nan 8.150 nan 0.000 0.443 552 A N -0.145 122.642 122.820 -0.055 0.000 1.940 552 A HA 0.120 4.440 4.320 0.000 0.000 0.219 552 A C 2.482 180.051 177.584 -0.024 0.000 1.176 552 A CA 2.207 54.221 52.037 -0.039 0.000 0.631 552 A CB -1.009 17.979 19.000 -0.020 0.000 0.814 552 A HN 1.051 nan 8.150 nan 0.000 0.446 553 A N -0.564 122.266 122.820 0.016 0.000 1.851 553 A HA -0.082 4.239 4.320 0.000 0.000 0.216 553 A C 2.361 179.992 177.584 0.077 0.000 1.195 553 A CA 1.986 54.059 52.037 0.061 0.000 0.622 553 A CB -1.305 17.790 19.000 0.158 0.000 0.831 553 A HN 1.028 nan 8.150 nan 0.000 0.444 554 V N -0.525 119.435 119.914 0.076 0.000 2.490 554 V HA -0.188 3.932 4.120 0.000 0.000 0.250 554 V C 2.281 178.425 176.094 0.084 0.000 1.061 554 V CA 2.293 64.669 62.300 0.127 0.000 1.064 554 V CB -0.535 31.320 31.823 0.054 0.000 0.670 554 V HN 0.426 nan 8.190 nan 0.000 0.461 555 L N 0.177 121.386 121.223 -0.023 0.000 2.201 555 L HA -0.047 4.294 4.340 0.000 0.000 0.212 555 L C 2.575 179.423 176.870 -0.037 0.000 1.105 555 L CA 1.732 56.568 54.840 -0.007 0.000 0.775 555 L CB -0.825 41.211 42.059 -0.038 0.000 0.913 555 L HN 0.359 nan 8.230 nan 0.000 0.440 556 E N -0.962 119.169 120.200 -0.115 0.000 2.204 556 E HA -0.200 4.151 4.350 0.000 0.000 0.195 556 E C 1.929 178.309 176.600 -0.365 0.000 0.990 556 E CA 1.013 57.271 56.400 -0.236 0.000 0.821 556 E CB -0.081 29.427 29.700 -0.319 0.000 0.750 556 E HN 0.642 nan 8.360 nan 0.000 0.477 557 H N -1.529 117.387 119.070 -0.255 0.000 2.451 557 H HA 0.050 4.606 4.556 0.000 0.000 0.294 557 H C 0.087 174.867 175.328 -0.914 0.000 1.028 557 H CA 0.742 56.418 56.048 -0.619 0.000 1.349 557 H CB 0.429 29.754 29.762 -0.728 0.000 1.444 557 H HN 0.090 nan 8.280 nan 0.000 0.538 558 Y N 0.581 120.961 120.300 0.134 0.000 2.344 558 Y HA 0.132 4.682 4.550 0.000 0.000 0.328 558 Y C 1.072 177.080 175.900 0.180 0.000 1.067 558 Y CA -0.758 57.415 58.100 0.121 0.000 1.247 558 Y CB 1.348 39.878 38.460 0.117 0.000 1.113 558 Y HN -0.012 nan 8.280 nan 0.000 0.465 559 S N -0.201 115.633 115.700 0.223 0.000 2.507 559 S HA -0.017 4.453 4.470 0.000 0.000 0.235 559 S C 0.752 175.541 174.600 0.316 0.000 0.988 559 S CA 1.042 59.368 58.200 0.210 0.000 0.944 559 S CB -0.318 62.944 63.200 0.103 0.000 0.762 559 S HN 0.719 nan 8.310 nan 0.000 0.526 560 T N -3.682 111.024 114.554 0.254 0.000 2.816 560 T HA 0.542 4.892 4.350 0.000 0.000 0.299 560 T C 0.560 174.890 174.700 -0.616 0.000 1.230 560 T CA -0.182 61.868 62.100 -0.083 0.000 1.007 560 T CB 1.341 70.143 68.868 -0.110 0.000 1.289 560 T HN -0.006 nan 8.240 nan 0.000 0.508 561 V N 1.084 120.226 119.914 -1.287 0.000 2.515 561 V HA -0.051 4.070 4.120 0.000 0.000 0.250 561 V C 2.519 178.299 176.094 -0.524 0.000 1.058 561 V CA 2.863 64.451 62.300 -1.187 0.000 1.064 561 V CB -0.554 30.708 31.823 -0.934 0.000 0.675 561 V HN 1.058 nan 8.190 nan 0.000 0.461 562 S N 0.436 115.934 115.700 -0.337 0.000 2.356 562 S HA -0.195 4.275 4.470 0.000 0.000 0.223 562 S C 2.286 176.806 174.600 -0.133 0.000 1.032 562 S CA 2.338 60.431 58.200 -0.179 0.000 1.005 562 S CB -0.524 62.607 63.200 -0.116 0.000 0.867 562 S HN 0.973 nan 8.310 nan 0.000 0.449 563 S N 1.247 116.888 115.700 -0.099 0.000 2.402 563 S HA -0.051 4.419 4.470 0.000 0.000 0.229 563 S C 1.864 176.398 174.600 -0.110 0.000 1.021 563 S CA 1.135 59.326 58.200 -0.014 0.000 0.974 563 S CB -0.740 62.526 63.200 0.110 0.000 0.800 563 S HN 0.457 nan 8.310 nan 0.000 0.484 564 L N 1.304 122.396 121.223 -0.217 0.000 2.093 564 L HA 0.175 4.516 4.340 0.000 0.000 0.208 564 L C 2.187 178.823 176.870 -0.389 0.000 1.085 564 L CA 1.418 55.961 54.840 -0.495 0.000 0.755 564 L CB -0.621 41.226 42.059 -0.353 0.000 0.904 564 L HN 0.344 nan 8.230 nan 0.000 0.435 565 L N -1.018 120.094 121.223 -0.185 0.000 2.027 565 L HA -0.209 4.131 4.340 0.000 0.000 0.206 565 L C 2.653 179.516 176.870 -0.011 0.000 1.074 565 L CA 1.563 56.403 54.840 -0.000 0.000 0.745 565 L CB -0.708 41.339 42.059 -0.020 0.000 0.898 565 L HN 0.395 nan 8.230 nan 0.000 0.433 566 Q N 0.119 119.884 119.800 -0.058 0.000 2.133 566 Q HA -0.297 4.043 4.340 0.000 0.000 0.208 566 Q C 2.228 178.205 176.000 -0.039 0.000 0.991 566 Q CA 2.286 58.071 55.803 -0.029 0.000 0.867 566 Q CB -0.113 28.613 28.738 -0.019 0.000 0.911 566 Q HN 0.551 nan 8.270 nan 0.000 0.417 567 A N -0.570 122.165 122.820 -0.141 0.000 1.898 567 A HA -0.174 4.146 4.320 0.000 0.000 0.216 567 A C 1.707 179.212 177.584 -0.131 0.000 1.181 567 A CA 1.267 53.191 52.037 -0.188 0.000 0.620 567 A CB -0.895 17.817 19.000 -0.479 0.000 0.819 567 A HN 0.531 nan 8.150 nan 0.000 0.442 568 Y N 0.040 120.281 120.300 -0.098 0.000 2.207 568 Y HA -0.176 4.375 4.550 0.000 0.000 0.287 568 Y C 2.175 178.079 175.900 0.007 0.000 1.156 568 Y CA 1.641 59.728 58.100 -0.022 0.000 1.182 568 Y CB -0.494 37.979 38.460 0.022 0.000 0.979 568 Y HN 0.530 nan 8.280 nan 0.000 0.521 569 D N -0.562 119.931 120.400 0.155 0.000 2.347 569 D HA -0.081 4.559 4.640 0.000 0.000 0.213 569 D C 1.778 178.116 176.300 0.062 0.000 0.985 569 D CA 0.543 54.600 54.000 0.095 0.000 0.879 569 D CB 0.035 40.874 40.800 0.065 0.000 0.919 569 D HN -0.018 nan 8.370 nan 0.000 0.526 570 K N -0.565 119.864 120.400 0.048 0.000 2.432 570 K HA 0.140 4.460 4.320 0.000 0.000 0.196 570 K C -0.010 176.611 176.600 0.036 0.000 1.038 570 K CA 0.099 56.405 56.287 0.033 0.000 0.986 570 K CB -0.149 32.364 32.500 0.021 0.000 0.782 570 K HN 0.184 nan 8.250 nan 0.000 0.485 571 C N -1.119 118.212 119.300 0.051 0.000 2.644 571 C HA 0.342 4.803 4.460 0.000 0.000 0.330 571 C C 1.872 176.888 174.990 0.043 0.000 1.606 571 C CA -0.140 58.906 59.018 0.047 0.000 2.115 571 C CB 1.269 29.049 27.740 0.067 0.000 1.990 571 C HN 0.575 nan 8.230 nan 0.000 0.581 572 S N -0.469 115.252 115.700 0.034 0.000 3.526 572 S HA 0.103 4.573 4.470 0.000 0.000 0.222 572 S C 0.692 175.308 174.600 0.027 0.000 1.001 572 S CA 0.395 58.612 58.200 0.028 0.000 0.831 572 S CB -0.815 62.396 63.200 0.019 0.000 0.941 572 S HN 0.745 nan 8.310 nan 0.000 0.585 573 S N 1.182 116.892 115.700 0.016 0.000 2.572 573 S HA 0.220 4.691 4.470 0.000 0.000 0.279 573 S C 0.945 175.547 174.600 0.003 0.000 1.341 573 S CA -0.327 57.877 58.200 0.007 0.000 1.043 573 S CB 0.449 63.645 63.200 -0.006 0.000 0.887 573 S HN 0.423 nan 8.310 nan 0.000 0.516 574 E N 1.946 122.147 120.200 0.003 0.000 2.033 574 E HA -0.075 4.276 4.350 0.000 0.000 0.189 574 E C 2.291 178.805 176.600 -0.143 0.000 0.979 574 E CA 1.751 58.149 56.400 -0.003 0.000 0.802 574 E CB -1.129 28.613 29.700 0.071 0.000 0.763 574 E HN 0.976 nan 8.360 nan 0.000 0.449 575 T N -0.472 114.022 114.554 -0.101 0.000 2.869 575 T HA -0.215 4.135 4.350 0.000 0.000 0.270 575 T C 1.769 176.381 174.700 -0.147 0.000 1.082 575 T CA 1.694 63.714 62.100 -0.133 0.000 1.123 575 T CB -0.071 68.760 68.868 -0.062 0.000 0.856 575 T HN 0.205 nan 8.240 nan 0.000 0.499 576 E N 1.410 121.548 120.200 -0.102 0.000 2.006 576 E HA -0.176 4.174 4.350 0.000 0.000 0.192 576 E C 2.252 178.798 176.600 -0.090 0.000 0.993 576 E CA 1.122 57.482 56.400 -0.067 0.000 0.808 576 E CB -0.098 29.587 29.700 -0.024 0.000 0.764 576 E HN 0.602 nan 8.360 nan 0.000 0.449 577 K N 0.670 121.016 120.400 -0.090 0.000 2.020 577 K HA -0.262 4.058 4.320 0.000 0.000 0.212 577 K C 2.284 178.745 176.600 -0.230 0.000 1.050 577 K CA 1.832 58.124 56.287 0.010 0.000 0.929 577 K CB -0.371 32.196 32.500 0.112 0.000 0.714 577 K HN 0.265 nan 8.250 nan 0.000 0.443 578 E N 1.358 121.039 120.200 -0.864 0.000 2.253 578 E HA -0.260 4.090 4.350 0.000 0.000 0.202 578 E C 1.197 177.668 176.600 -0.214 0.000 1.014 578 E CA 1.608 57.509 56.400 -0.831 0.000 0.823 578 E CB 0.136 29.427 29.700 -0.680 0.000 0.736 578 E HN 0.272 nan 8.360 nan 0.000 0.478 579 K N -0.481 119.837 120.400 -0.136 0.000 2.360 579 K HA 0.060 4.381 4.320 0.000 0.000 0.196 579 K C 1.743 178.337 176.600 -0.010 0.000 1.049 579 K CA 0.134 56.394 56.287 -0.045 0.000 1.049 579 K CB 0.169 32.641 32.500 -0.046 0.000 0.881 579 K HN 0.042 nan 8.250 nan 0.000 0.542 580 L N 1.239 122.462 121.223 -0.001 0.000 2.113 580 L HA -0.254 4.086 4.340 0.000 0.000 0.221 580 L C 1.314 178.175 176.870 -0.015 0.000 1.084 580 L CA 1.980 56.812 54.840 -0.014 0.000 0.787 580 L CB -0.169 41.853 42.059 -0.063 0.000 0.893 580 L HN 0.113 nan 8.230 nan 0.000 0.440 581 L N -1.975 119.262 121.223 0.022 0.000 2.590 581 L HA 0.180 4.520 4.340 0.000 0.000 0.227 581 L C 2.380 179.264 176.870 0.024 0.000 1.099 581 L CA 1.251 56.107 54.840 0.026 0.000 0.872 581 L CB -0.662 41.444 42.059 0.079 0.000 1.088 581 L HN 0.202 nan 8.230 nan 0.000 0.479 582 S N -0.171 115.546 115.700 0.028 0.000 2.428 582 S HA -0.194 4.276 4.470 0.000 0.000 0.240 582 S C 1.730 176.349 174.600 0.032 0.000 1.036 582 S CA 1.639 59.857 58.200 0.031 0.000 1.009 582 S CB -0.151 63.061 63.200 0.020 0.000 0.803 582 S HN 0.564 nan 8.310 nan 0.000 0.486 583 S N 0.263 115.969 115.700 0.010 0.000 2.562 583 S HA 0.397 4.868 4.470 0.000 0.000 0.246 583 S C -0.191 174.417 174.600 0.014 0.000 1.056 583 S CA -0.694 57.514 58.200 0.014 0.000 1.042 583 S CB 0.443 63.641 63.200 -0.003 0.000 0.822 583 S HN 0.087 nan 8.310 nan 0.000 0.465 584 V N 2.289 122.223 119.914 0.034 0.000 2.498 584 V HA 0.404 4.524 4.120 0.000 0.000 0.279 584 V C -0.053 176.150 176.094 0.182 0.000 1.048 584 V CA -0.438 61.909 62.300 0.080 0.000 0.967 584 V CB 0.966 32.837 31.823 0.080 0.000 0.988 584 V HN 0.321 nan 8.190 nan 0.000 0.473 585 K N 4.991 125.498 120.400 0.179 0.000 2.201 585 K HA 0.528 4.848 4.320 0.000 0.000 0.278 585 K C -0.692 175.998 176.600 0.150 0.000 1.027 585 K CA -0.189 56.166 56.287 0.113 0.000 0.909 585 K CB 0.827 33.349 32.500 0.036 0.000 1.062 585 K HN 0.663 nan 8.250 nan 0.000 0.465 586 Y N -0.377 119.937 120.300 0.023 0.000 2.576 586 Y HA 0.744 5.294 4.550 0.000 0.000 0.346 586 Y C 0.409 176.310 175.900 0.001 0.000 1.018 586 Y CA -1.168 56.938 58.100 0.010 0.000 1.050 586 Y CB 0.889 39.355 38.460 0.010 0.000 1.280 586 Y HN 0.738 nan 8.280 nan 0.000 0.474 587 G N 2.553 111.372 108.800 0.031 0.000 2.804 587 G HA2 -0.235 3.725 3.960 0.000 0.000 0.230 587 G HA3 -0.235 3.725 3.960 0.000 0.000 0.230 587 G C 0.324 175.162 174.900 -0.103 0.000 1.386 587 G CA 0.002 45.081 45.100 -0.036 0.000 0.875 587 G HN 0.790 nan 8.290 nan 0.000 0.557 588 K N -0.722 119.632 120.400 -0.076 0.000 2.002 588 K HA -0.025 4.295 4.320 0.000 0.000 0.209 588 K C 2.563 179.101 176.600 -0.102 0.000 1.048 588 K CA 1.558 57.803 56.287 -0.070 0.000 0.930 588 K CB -0.493 31.980 32.500 -0.045 0.000 0.714 588 K HN 0.334 nan 8.250 nan 0.000 0.438 589 L N 2.146 123.289 121.223 -0.134 0.000 2.784 589 L HA -0.042 4.298 4.340 0.000 0.000 0.247 589 L C 0.285 177.041 176.870 -0.192 0.000 1.162 589 L CA 0.822 55.576 54.840 -0.144 0.000 0.881 589 L CB -0.987 40.989 42.059 -0.138 0.000 1.032 589 L HN 0.139 nan 8.230 nan 0.000 0.446 590 K N -0.146 120.125 120.400 -0.215 0.000 3.010 590 K HA -0.257 4.063 4.320 0.000 0.000 0.255 590 K C 0.552 177.007 176.600 -0.241 0.000 0.929 590 K CA 0.677 56.844 56.287 -0.200 0.000 0.687 590 K CB -1.565 30.873 32.500 -0.103 0.000 1.304 590 K HN 0.440 nan 8.250 nan 0.000 0.479 591 R N 0.470 120.706 120.500 -0.440 0.000 2.827 591 R HA 0.082 4.423 4.340 0.000 0.000 0.269 591 R C 0.396 176.604 176.300 -0.153 0.000 1.048 591 R CA -0.185 55.715 56.100 -0.334 0.000 1.173 591 R CB 0.290 30.334 30.300 -0.427 0.000 1.070 591 R HN 0.129 nan 8.270 nan 0.000 0.498 592 N N 0.390 119.127 118.700 0.061 0.000 2.456 592 N HA 0.149 4.890 4.740 0.000 0.000 0.288 592 N C 0.753 176.435 175.510 0.287 0.000 1.059 592 N CA -0.281 52.863 53.050 0.157 0.000 0.946 592 N CB 1.065 39.601 38.487 0.081 0.000 1.150 592 N HN 0.433 nan 8.380 nan 0.000 0.479 593 L N 1.295 122.676 121.223 0.263 0.000 2.021 593 L HA -0.092 4.248 4.340 0.000 0.000 0.215 593 L C 1.099 178.024 176.870 0.092 0.000 1.074 593 L CA 1.483 56.401 54.840 0.130 0.000 0.760 593 L CB -0.740 41.353 42.059 0.055 0.000 0.889 593 L HN 0.891 nan 8.230 nan 0.000 0.433 594 G N -2.452 106.398 108.800 0.083 0.000 2.663 594 G HA2 -0.157 3.804 3.960 0.000 0.000 0.686 594 G HA3 -0.157 3.804 3.960 0.000 0.000 0.686 594 G C -2.224 172.702 174.900 0.044 0.000 1.288 594 G CA -0.311 44.825 45.100 0.059 0.000 0.836 594 G HN 0.019 nan 8.290 nan 0.000 0.584 595 P HA -0.105 nan 4.420 nan 0.000 0.213 595 P C 2.185 179.508 177.300 0.038 0.000 1.170 595 P CA 3.018 66.136 63.100 0.030 0.000 0.898 595 P CB -0.278 31.435 31.700 0.022 0.000 0.787 596 A N 0.945 123.785 122.820 0.034 0.000 1.870 596 A HA -0.222 4.098 4.320 0.000 0.000 0.219 596 A C 2.601 180.210 177.584 0.041 0.000 1.224 596 A CA 2.549 54.606 52.037 0.034 0.000 0.650 596 A CB -1.808 17.206 19.000 0.024 0.000 0.836 596 A HN 0.165 nan 8.150 nan 0.000 0.454 597 L N -0.619 120.623 121.223 0.032 0.000 2.131 597 L HA -0.149 4.191 4.340 0.000 0.000 0.210 597 L C 2.891 179.803 176.870 0.070 0.000 1.092 597 L CA 1.554 56.414 54.840 0.033 0.000 0.759 597 L CB -0.531 41.527 42.059 -0.001 0.000 0.903 597 L HN 0.592 nan 8.230 nan 0.000 0.435 598 S N -0.069 115.677 115.700 0.077 0.000 2.402 598 S HA -0.194 4.276 4.470 0.000 0.000 0.229 598 S C 2.163 176.860 174.600 0.162 0.000 1.021 598 S CA 1.054 59.323 58.200 0.115 0.000 0.974 598 S CB -0.072 63.175 63.200 0.079 0.000 0.800 598 S HN 0.372 nan 8.310 nan 0.000 0.484 599 R N 0.022 120.599 120.500 0.128 0.000 2.066 599 R HA -0.059 4.281 4.340 0.000 0.000 0.232 599 R C 2.136 178.551 176.300 0.193 0.000 1.131 599 R CA 1.942 58.150 56.100 0.178 0.000 0.955 599 R CB -0.929 29.441 30.300 0.117 0.000 0.851 599 R HN 0.396 nan 8.270 nan 0.000 0.432 600 T N 1.554 116.173 114.554 0.109 0.000 2.684 600 T HA -0.124 4.226 4.350 0.000 0.000 0.267 600 T C 1.835 176.569 174.700 0.058 0.000 1.036 600 T CA 1.743 63.877 62.100 0.056 0.000 1.148 600 T CB -0.167 68.719 68.868 0.029 0.000 0.863 600 T HN 0.234 nan 8.240 nan 0.000 0.436 601 I N 0.131 120.782 120.570 0.135 0.000 2.454 601 I HA -0.150 4.021 4.170 0.000 0.000 0.254 601 I C 2.283 178.560 176.117 0.266 0.000 1.156 601 I CA 1.216 62.645 61.300 0.216 0.000 1.433 601 I CB -0.399 37.795 38.000 0.323 0.000 1.082 601 I HN 0.264 nan 8.210 nan 0.000 0.432 602 Y N 2.057 122.411 120.300 0.089 0.000 2.163 602 Y HA -0.239 4.311 4.550 0.000 0.000 0.288 602 Y C 2.509 178.287 175.900 -0.203 0.000 1.136 602 Y CA 1.406 59.427 58.100 -0.132 0.000 1.147 602 Y CB -0.530 37.901 38.460 -0.050 0.000 0.987 602 Y HN 0.173 nan 8.280 nan 0.000 0.509 603 Q N -0.190 119.401 119.800 -0.349 0.000 2.050 603 Q HA -0.185 4.156 4.340 0.000 0.000 0.202 603 Q C 2.227 178.008 176.000 -0.365 0.000 0.980 603 Q CA 1.794 57.323 55.803 -0.457 0.000 0.840 603 Q CB -0.517 28.088 28.738 -0.221 0.000 0.898 603 Q HN 0.521 nan 8.270 nan 0.000 0.424 604 L N -0.264 120.782 121.223 -0.294 0.000 2.042 604 L HA -0.193 4.148 4.340 0.000 0.000 0.210 604 L C 1.578 178.156 176.870 -0.487 0.000 1.076 604 L CA 1.847 56.448 54.840 -0.398 0.000 0.749 604 L CB -0.445 41.317 42.059 -0.496 0.000 0.893 604 L HN 0.181 nan 8.230 nan 0.000 0.432 605 Y N -2.777 117.435 120.300 -0.147 0.000 2.482 605 Y HA 0.055 4.605 4.550 0.000 0.000 0.270 605 Y C 2.107 177.858 175.900 -0.248 0.000 1.152 605 Y CA 0.205 58.226 58.100 -0.132 0.000 1.292 605 Y CB 0.063 38.533 38.460 0.017 0.000 1.070 605 Y HN 0.198 nan 8.280 nan 0.000 0.528 606 C N -0.872 118.243 119.300 -0.308 0.000 3.336 606 C HA 0.179 4.639 4.460 0.000 0.000 0.291 606 C C 0.927 175.740 174.990 -0.295 0.000 1.363 606 C CA -0.186 58.627 59.018 -0.342 0.000 1.737 606 C CB -0.716 26.693 27.740 -0.552 0.000 2.274 606 C HN 0.129 nan 8.230 nan 0.000 0.663 607 T N 2.382 116.769 114.554 -0.279 0.000 2.769 607 T HA 0.065 4.415 4.350 0.000 0.000 0.293 607 T C 1.329 175.950 174.700 -0.131 0.000 0.931 607 T CA 0.263 62.238 62.100 -0.208 0.000 1.139 607 T CB 0.501 69.254 68.868 -0.193 0.000 0.881 607 T HN 0.368 nan 8.240 nan 0.000 0.532 608 R N 2.647 123.085 120.500 -0.102 0.000 2.115 608 R HA 0.035 4.376 4.340 0.000 0.000 0.230 608 R C 1.570 177.837 176.300 -0.055 0.000 1.111 608 R CA 0.497 56.557 56.100 -0.065 0.000 0.976 608 R CB -0.589 29.682 30.300 -0.049 0.000 0.870 608 R HN 0.685 nan 8.270 nan 0.000 0.445 609 G N 1.452 110.216 108.800 -0.061 0.000 2.641 609 G HA2 0.386 4.346 3.960 0.000 0.000 0.239 609 G HA3 0.386 4.346 3.960 0.000 0.000 0.239 609 G C -2.238 172.628 174.900 -0.056 0.000 1.402 609 G CA -0.724 44.346 45.100 -0.050 0.000 1.046 609 G HN 0.036 nan 8.290 nan 0.000 0.565 610 P HA 0.344 nan 4.420 nan 0.000 0.274 610 P C -0.599 176.665 177.300 -0.060 0.000 1.237 610 P CA -0.249 62.821 63.100 -0.049 0.000 0.793 610 P CB 1.329 33.006 31.700 -0.037 0.000 0.977 611 L N 0.472 121.657 121.223 -0.064 0.000 2.387 611 L HA 0.414 4.754 4.340 0.000 0.000 0.266 611 L C 1.109 177.945 176.870 -0.056 0.000 1.059 611 L CA -0.556 54.240 54.840 -0.073 0.000 0.801 611 L CB 0.980 42.987 42.059 -0.087 0.000 1.223 611 L HN 0.389 nan 8.230 nan 0.000 0.456 612 S N 0.000 115.667 115.700 -0.055 0.000 2.498 612 S HA 0.000 4.470 4.470 0.000 0.000 0.327 612 S CA 0.000 58.175 58.200 -0.043 0.000 1.107 612 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 612 S HN 0.000 nan 8.310 nan 0.000 0.517