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 2ej0_1_A DATA FIRST_RESID 2 DATA SEQUENCE QIKAGLIWMN GAFVPQEEAK TSVLSHALHY GTSVFEGIRA YETAKGPAIF DATA SEQUENCE RLKEHVKRFY NSAKVLRMEI PFAPEELEEA IKEVVRRNGY RSCYIRPLAW DATA SEQUENCE MGAKALGVNP LPNNPAEVMV AAWEWXXXXX XXXVRKGARL ITSSWARFPA DATA SEQUENCE NVMPGKAKVG GNYVNSALAK MEAVAAGADE ALLLDEEGYV AEGSGENLFF DATA SEQUENCE VRDGVIYALE HSVNLEGITR DSVIRIAKDL GYEVQVVRAT RDQLYMADEV DATA SEQUENCE FMTGTAAEVT PVSMIDWRPI GKGTAGPVAL RLREVYLEAV TGRRPEYEGW DATA SEQUENCE LTYVN 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.903 176.000 -0.162 0.000 1.003 2 Q CA 0.000 55.730 55.803 -0.121 0.000 1.022 2 Q CB 0.000 28.688 28.738 -0.083 0.000 1.108 3 I N 2.514 122.968 120.570 -0.194 0.000 2.342 3 I HA 0.275 4.443 4.170 -0.003 0.000 0.291 3 I C -0.223 175.823 176.117 -0.118 0.000 1.010 3 I CA -0.363 60.775 61.300 -0.271 0.000 1.308 3 I CB 1.161 38.906 38.000 -0.425 0.000 1.400 3 I HN 0.356 nan 8.210 nan 0.000 0.488 4 K N 5.967 126.329 120.400 -0.063 0.000 2.222 4 K HA 0.351 4.669 4.320 -0.003 0.000 0.243 4 K C 0.692 177.425 176.600 0.220 0.000 1.160 4 K CA -0.185 56.144 56.287 0.069 0.000 1.090 4 K CB 0.822 33.368 32.500 0.077 0.000 1.694 4 K HN 0.762 nan 8.250 nan 0.000 0.361 5 A N 1.938 124.898 122.820 0.232 0.000 1.943 5 A HA 0.273 4.591 4.320 -0.003 0.000 0.213 5 A C 1.291 179.086 177.584 0.351 0.000 1.181 5 A CA 1.114 53.384 52.037 0.389 0.000 0.653 5 A CB -0.344 18.868 19.000 0.354 0.000 0.833 5 A HN 0.781 nan 8.150 nan 0.000 0.451 6 G N -0.730 108.200 108.800 0.216 0.000 2.509 6 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.256 6 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.256 6 G C -0.041 174.951 174.900 0.153 0.000 1.152 6 G CA -0.075 45.113 45.100 0.145 0.000 0.951 6 G HN 0.731 nan 8.290 nan 0.000 0.559 7 L N 1.182 122.487 121.223 0.137 0.000 2.410 7 L HA 0.488 4.826 4.340 -0.003 0.000 0.273 7 L C 0.471 177.565 176.870 0.373 0.000 1.144 7 L CA -0.018 54.955 54.840 0.221 0.000 0.863 7 L CB 0.435 42.583 42.059 0.148 0.000 1.140 7 L HN 0.366 nan 8.230 nan 0.000 0.463 8 I N 2.180 122.954 120.570 0.340 0.000 2.433 8 I HA 0.178 4.346 4.170 -0.003 0.000 0.292 8 I C -0.628 175.561 176.117 0.120 0.000 1.001 8 I CA -0.568 60.897 61.300 0.275 0.000 1.119 8 I CB 1.853 39.964 38.000 0.185 0.000 1.289 8 I HN 0.604 nan 8.210 nan 0.000 0.438 9 W N 8.456 129.548 121.300 -0.345 0.000 2.356 9 W HA 0.333 4.988 4.660 -0.008 0.000 0.311 9 W C -0.806 175.521 176.519 -0.320 0.000 1.328 9 W CA -0.310 56.564 57.345 -0.784 0.000 1.251 9 W CB 0.645 29.509 29.460 -0.993 0.000 1.280 9 W HN 0.249 nan 8.180 nan 0.000 0.524 10 M N 7.372 126.575 119.600 -0.661 0.000 2.046 10 M HA 0.099 4.578 4.480 -0.003 0.000 0.309 10 M C 0.093 175.902 176.300 -0.818 0.000 0.935 10 M CA -0.401 54.609 55.300 -0.483 0.000 0.915 10 M CB 1.046 33.536 32.600 -0.183 0.000 1.474 10 M HN 0.526 nan 8.290 nan 0.000 0.415 11 N N 2.834 120.991 118.700 -0.905 0.000 2.698 11 N HA -0.221 4.517 4.740 -0.003 0.000 0.258 11 N C 0.879 176.000 175.510 -0.648 0.000 0.978 11 N CA 1.412 54.083 53.050 -0.631 0.000 0.777 11 N CB -0.564 37.842 38.487 -0.135 0.000 0.907 11 N HN 1.190 nan 8.380 nan 0.000 0.543 12 G N -2.358 105.459 108.800 -1.639 0.000 2.218 12 G HA2 0.031 3.990 3.960 -0.003 0.000 0.216 12 G HA3 0.031 3.990 3.960 -0.003 0.000 0.216 12 G C -0.060 174.560 174.900 -0.466 0.000 0.994 12 G CA 0.312 45.089 45.100 -0.539 0.000 0.637 12 G HN 1.195 nan 8.290 nan 0.000 0.505 13 A N -0.637 121.700 122.820 -0.806 0.000 2.574 13 A HA 0.787 5.105 4.320 -0.003 0.000 0.297 13 A C -0.820 176.540 177.584 -0.372 0.000 1.062 13 A CA -0.700 51.136 52.037 -0.335 0.000 0.686 13 A CB 0.923 19.856 19.000 -0.112 0.000 1.285 13 A HN 0.722 nan 8.150 nan 0.000 0.403 14 F N 0.913 120.856 119.950 -0.012 0.000 2.399 14 F HA 0.496 5.021 4.527 -0.003 0.000 0.342 14 F C 0.812 176.619 175.800 0.012 0.000 1.106 14 F CA 0.425 58.453 58.000 0.047 0.000 1.196 14 F CB 1.711 40.775 39.000 0.108 0.000 1.163 14 F HN 0.571 nan 8.300 nan 0.000 0.547 15 V N 0.720 120.745 119.914 0.185 0.000 3.114 15 V HA 0.663 4.781 4.120 -0.003 0.000 0.308 15 V C -3.012 173.156 176.094 0.125 0.000 1.168 15 V CA -3.090 59.278 62.300 0.114 0.000 1.015 15 V CB 1.900 33.751 31.823 0.047 0.000 1.050 15 V HN 0.402 nan 8.190 nan 0.000 0.433 16 P HA 0.153 nan 4.420 nan 0.000 0.269 16 P C 0.645 177.992 177.300 0.079 0.000 1.209 16 P CA 0.200 63.348 63.100 0.080 0.000 0.776 16 P CB 0.559 32.291 31.700 0.054 0.000 0.876 17 Q N 2.411 122.261 119.800 0.084 0.000 2.096 17 Q HA -0.286 4.052 4.340 -0.003 0.000 0.208 17 Q C 1.574 177.602 176.000 0.048 0.000 0.993 17 Q CA 1.865 57.715 55.803 0.078 0.000 0.862 17 Q CB -0.130 28.655 28.738 0.077 0.000 0.915 17 Q HN 0.459 nan 8.270 nan 0.000 0.416 18 E N 0.151 120.373 120.200 0.037 0.000 2.267 18 E HA -0.218 4.130 4.350 -0.003 0.000 0.197 18 E C 1.014 177.628 176.600 0.023 0.000 0.998 18 E CA 1.324 57.737 56.400 0.022 0.000 0.830 18 E CB -0.225 29.486 29.700 0.018 0.000 0.751 18 E HN 0.618 nan 8.360 nan 0.000 0.491 19 E N 0.467 120.687 120.200 0.033 0.000 2.472 19 E HA 0.208 4.556 4.350 -0.003 0.000 0.196 19 E C 0.287 176.909 176.600 0.037 0.000 1.033 19 E CA 0.236 56.655 56.400 0.032 0.000 0.886 19 E CB 0.486 30.206 29.700 0.033 0.000 0.944 19 E HN 0.196 nan 8.360 nan 0.000 0.492 20 A N 2.322 125.167 122.820 0.042 0.000 2.990 20 A HA 0.159 4.477 4.320 -0.003 0.000 0.282 20 A C -0.182 177.419 177.584 0.028 0.000 1.688 20 A CA 0.085 52.151 52.037 0.049 0.000 1.391 20 A CB -0.331 18.706 19.000 0.061 0.000 1.112 20 A HN -0.028 nan 8.150 nan 0.000 0.588 21 K N -0.078 120.346 120.400 0.040 0.000 2.400 21 K HA 0.760 5.079 4.320 -0.003 0.000 0.246 21 K C -0.649 175.996 176.600 0.074 0.000 0.995 21 K CA -0.656 55.644 56.287 0.022 0.000 0.840 21 K CB 2.273 34.782 32.500 0.015 0.000 1.293 21 K HN 0.323 nan 8.250 nan 0.000 0.445 22 T N -0.580 114.008 114.554 0.056 0.000 2.900 22 T HA 0.223 4.571 4.350 -0.003 0.000 0.303 22 T C -0.931 173.831 174.700 0.102 0.000 1.142 22 T CA -0.524 61.666 62.100 0.150 0.000 1.007 22 T CB 1.587 70.612 68.868 0.261 0.000 1.156 22 T HN 0.537 nan 8.240 nan 0.000 0.490 23 S N 1.271 117.052 115.700 0.134 0.000 2.558 23 S HA 0.039 4.507 4.470 -0.003 0.000 0.291 23 S C 1.712 176.370 174.600 0.097 0.000 1.306 23 S CA 0.115 58.375 58.200 0.100 0.000 1.056 23 S CB 0.194 63.456 63.200 0.104 0.000 0.836 23 S HN 0.949 nan 8.310 nan 0.000 0.504 24 V N 4.247 124.205 119.914 0.074 0.000 3.510 24 V HA 0.163 4.281 4.120 -0.003 0.000 0.270 24 V C 1.194 177.406 176.094 0.197 0.000 1.201 24 V CA 1.071 63.419 62.300 0.080 0.000 1.166 24 V CB -0.947 30.898 31.823 0.037 0.000 0.825 24 V HN 0.797 nan 8.190 nan 0.000 0.484 25 L N 0.379 121.692 121.223 0.150 0.000 2.667 25 L HA 0.304 4.642 4.340 -0.003 0.000 0.232 25 L C 0.973 177.867 176.870 0.039 0.000 1.138 25 L CA -0.106 54.784 54.840 0.084 0.000 0.921 25 L CB 0.040 42.114 42.059 0.025 0.000 1.180 25 L HN 0.210 nan 8.230 nan 0.000 0.487 26 S N -0.367 115.430 115.700 0.161 0.000 2.525 26 S HA -0.040 4.428 4.470 -0.003 0.000 0.285 26 S C 1.316 176.051 174.600 0.226 0.000 1.283 26 S CA -0.228 58.112 58.200 0.233 0.000 1.072 26 S CB 0.446 63.850 63.200 0.341 0.000 0.867 26 S HN 0.296 nan 8.310 nan 0.000 0.492 27 H N 3.461 122.607 119.070 0.126 0.000 2.321 27 H HA -0.236 4.319 4.556 -0.002 0.000 0.295 27 H C 2.124 177.564 175.328 0.187 0.000 1.102 27 H CA 2.108 58.240 56.048 0.140 0.000 1.266 27 H CB -0.190 29.692 29.762 0.200 0.000 1.363 27 H HN 0.750 nan 8.280 nan 0.000 0.492 28 A N 0.606 123.661 122.820 0.391 0.000 2.019 28 A HA -0.124 4.194 4.320 -0.003 0.000 0.219 28 A C 2.477 180.149 177.584 0.146 0.000 1.164 28 A CA 1.198 53.420 52.037 0.308 0.000 0.644 28 A CB -0.612 18.619 19.000 0.384 0.000 0.805 28 A HN 0.391 nan 8.150 nan 0.000 0.449 29 L N -1.198 120.095 121.223 0.117 0.000 2.313 29 L HA -0.035 4.303 4.340 -0.003 0.000 0.214 29 L C 2.026 178.812 176.870 -0.140 0.000 1.119 29 L CA 1.598 56.434 54.840 -0.007 0.000 0.809 29 L CB -0.437 41.622 42.059 -0.001 0.000 0.933 29 L HN 0.546 nan 8.230 nan 0.000 0.449 30 H N -2.998 115.880 119.070 -0.320 0.000 2.557 30 H HA 0.117 4.671 4.556 -0.003 0.000 0.281 30 H C 0.564 175.545 175.328 -0.578 0.000 0.990 30 H CA 0.966 56.658 56.048 -0.593 0.000 1.278 30 H CB 0.444 29.550 29.762 -1.094 0.000 1.451 30 H HN 0.358 nan 8.280 nan 0.000 0.516 31 Y N -0.409 119.905 120.300 0.024 0.000 2.641 31 Y HA 0.287 4.835 4.550 -0.004 0.000 0.248 31 Y C 1.472 177.411 175.900 0.064 0.000 1.170 31 Y CA 0.002 58.096 58.100 -0.010 0.000 1.201 31 Y CB 1.354 39.720 38.460 -0.157 0.000 1.232 31 Y HN 0.207 nan 8.280 nan 0.000 0.537 32 G N 1.395 110.308 108.800 0.189 0.000 2.168 32 G HA2 -0.352 3.607 3.960 -0.003 0.000 0.257 32 G HA3 -0.352 3.607 3.960 -0.003 0.000 0.257 32 G C 0.397 175.431 174.900 0.223 0.000 0.997 32 G CA 0.775 45.985 45.100 0.183 0.000 0.708 32 G HN 0.408 nan 8.290 nan 0.000 0.520 33 T N -0.559 114.167 114.554 0.287 0.000 4.313 33 T HA 0.587 4.935 4.350 -0.003 0.000 0.272 33 T C 0.513 175.373 174.700 0.267 0.000 1.298 33 T CA 0.469 62.740 62.100 0.285 0.000 1.124 33 T CB 0.281 69.395 68.868 0.409 0.000 1.352 33 T HN 1.449 nan 8.240 nan 0.000 1.013 34 S N 0.401 116.250 115.700 0.249 0.000 2.627 34 S HA 0.860 5.328 4.470 -0.003 0.000 0.283 34 S C -0.535 174.206 174.600 0.235 0.000 1.127 34 S CA -0.732 57.636 58.200 0.281 0.000 0.863 34 S CB 1.908 65.307 63.200 0.331 0.000 1.121 34 S HN 1.034 nan 8.310 nan 0.000 0.479 35 V N -0.665 119.376 119.914 0.212 0.000 2.925 35 V HA 0.999 5.117 4.120 -0.003 0.000 0.311 35 V C -0.916 175.383 176.094 0.341 0.000 1.104 35 V CA -1.068 61.299 62.300 0.112 0.000 0.954 35 V CB 0.803 32.512 31.823 -0.191 0.000 1.022 35 V HN 1.393 nan 8.190 nan 0.000 0.427 36 F N -0.032 120.056 119.950 0.231 0.000 2.715 36 F HA 0.989 5.514 4.527 -0.004 0.000 0.318 36 F C -0.829 175.168 175.800 0.328 0.000 1.141 36 F CA -0.718 57.496 58.000 0.356 0.000 0.950 36 F CB 1.595 40.703 39.000 0.180 0.000 1.374 36 F HN 0.578 nan 8.300 nan 0.000 0.477 37 E N -0.252 120.194 120.200 0.412 0.000 2.416 37 E HA 0.615 4.963 4.350 -0.003 0.000 0.273 37 E C -1.321 175.383 176.600 0.172 0.000 0.935 37 E CA -0.988 55.528 56.400 0.194 0.000 0.784 37 E CB 2.146 31.895 29.700 0.082 0.000 1.301 37 E HN 1.034 nan 8.360 nan 0.000 0.454 38 G N 1.286 110.107 108.800 0.035 0.000 2.730 38 G HA2 0.652 4.610 3.960 -0.003 0.000 0.291 38 G HA3 0.652 4.610 3.960 -0.003 0.000 0.291 38 G C -0.683 173.884 174.900 -0.555 0.000 1.456 38 G CA -0.313 44.681 45.100 -0.178 0.000 0.996 38 G HN 0.248 nan 8.290 nan 0.000 0.528 39 I N 1.449 121.498 120.570 -0.868 0.000 2.608 39 I HA 0.570 4.738 4.170 -0.003 0.000 0.295 39 I C -0.193 175.536 176.117 -0.648 0.000 1.049 39 I CA -1.022 59.793 61.300 -0.808 0.000 1.063 39 I CB 2.758 40.355 38.000 -0.672 0.000 1.248 39 I HN 0.191 nan 8.210 nan 0.000 0.424 40 R N 2.994 123.258 120.500 -0.394 0.000 2.711 40 R HA 0.851 5.190 4.340 -0.003 0.000 0.284 40 R C -1.038 175.112 176.300 -0.251 0.000 0.968 40 R CA -0.945 54.928 56.100 -0.377 0.000 0.924 40 R CB 2.466 32.508 30.300 -0.430 0.000 1.162 40 R HN 0.757 nan 8.270 nan 0.000 0.465 41 A N 2.501 125.117 122.820 -0.341 0.000 2.355 41 A HA 0.665 4.984 4.320 -0.003 0.000 0.317 41 A C -1.568 175.836 177.584 -0.300 0.000 1.094 41 A CA -0.489 51.439 52.037 -0.182 0.000 0.764 41 A CB 0.837 19.759 19.000 -0.130 0.000 1.230 41 A HN 0.632 nan 8.150 nan 0.000 0.448 42 Y N 0.399 120.637 120.300 -0.103 0.000 2.524 42 Y HA 0.422 4.970 4.550 -0.003 0.000 0.344 42 Y C 0.485 176.366 175.900 -0.032 0.000 1.012 42 Y CA -0.562 57.484 58.100 -0.091 0.000 1.068 42 Y CB 1.664 40.043 38.460 -0.135 0.000 1.249 42 Y HN 0.704 nan 8.280 nan 0.000 0.468 43 E N 1.122 121.419 120.200 0.162 0.000 2.338 43 E HA 0.382 4.731 4.350 -0.003 0.000 0.272 43 E C -0.348 176.331 176.600 0.132 0.000 1.029 43 E CA -0.240 56.236 56.400 0.126 0.000 0.872 43 E CB 1.009 30.772 29.700 0.106 0.000 1.015 43 E HN 0.658 nan 8.360 nan 0.000 0.417 44 T N -1.844 112.795 114.554 0.142 0.000 2.838 44 T HA 0.507 4.855 4.350 -0.003 0.000 0.292 44 T C 0.674 175.452 174.700 0.131 0.000 1.113 44 T CA -0.352 61.840 62.100 0.153 0.000 1.008 44 T CB 1.371 70.393 68.868 0.257 0.000 1.259 44 T HN 0.317 nan 8.240 nan 0.000 0.520 45 A N 0.096 122.979 122.820 0.106 0.000 2.178 45 A HA 0.121 4.439 4.320 -0.003 0.000 0.218 45 A C 1.535 179.145 177.584 0.044 0.000 1.157 45 A CA 0.838 52.912 52.037 0.061 0.000 0.689 45 A CB -0.616 18.407 19.000 0.038 0.000 0.787 45 A HN 0.731 nan 8.150 nan 0.000 0.465 46 K N -0.445 119.997 120.400 0.071 0.000 2.618 46 K HA 0.405 4.723 4.320 -0.003 0.000 0.207 46 K C 0.469 177.135 176.600 0.109 0.000 1.058 46 K CA 0.284 56.566 56.287 -0.007 0.000 1.086 46 K CB 0.232 32.561 32.500 -0.285 0.000 0.827 46 K HN 0.558 nan 8.250 nan 0.000 0.481 47 G N 2.262 111.148 108.800 0.143 0.000 2.728 47 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.294 47 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.294 47 G C -2.986 172.034 174.900 0.199 0.000 1.342 47 G CA -1.282 43.909 45.100 0.151 0.000 0.866 47 G HN -0.053 nan 8.290 nan 0.000 0.534 48 P HA 0.440 nan 4.420 nan 0.000 0.265 48 P C -0.162 177.183 177.300 0.075 0.000 1.193 48 P CA 1.108 64.270 63.100 0.103 0.000 0.765 48 P CB 1.014 32.760 31.700 0.077 0.000 0.823 49 A N 4.223 127.041 122.820 -0.004 0.000 2.353 49 A HA 0.561 4.879 4.320 -0.003 0.000 0.299 49 A C -0.442 177.107 177.584 -0.057 0.000 1.089 49 A CA -0.713 51.218 52.037 -0.177 0.000 0.736 49 A CB 0.499 19.232 19.000 -0.444 0.000 1.195 49 A HN 0.433 nan 8.150 nan 0.000 0.447 50 I N 2.127 122.655 120.570 -0.070 0.000 2.441 50 I HA 0.187 4.356 4.170 -0.003 0.000 0.287 50 I C -0.379 175.763 176.117 0.042 0.000 1.049 50 I CA -0.183 61.102 61.300 -0.024 0.000 1.381 50 I CB 0.844 38.802 38.000 -0.069 0.000 1.409 50 I HN 0.669 nan 8.210 nan 0.000 0.523 51 F N 6.452 126.372 119.950 -0.049 0.000 2.424 51 F HA 0.345 4.870 4.527 -0.002 0.000 0.356 51 F C 0.893 176.701 175.800 0.013 0.000 1.110 51 F CA -0.695 57.289 58.000 -0.027 0.000 1.161 51 F CB 0.045 39.038 39.000 -0.012 0.000 1.115 51 F HN 0.431 nan 8.300 nan 0.000 0.507 52 R N 4.765 124.890 120.500 -0.625 0.000 3.251 52 R HA -0.252 4.087 4.340 -0.003 0.000 0.249 52 R C 0.997 177.237 176.300 -0.100 0.000 0.949 52 R CA 0.542 56.356 56.100 -0.476 0.000 0.645 52 R CB -1.778 28.024 30.300 -0.830 0.000 1.065 52 R HN 0.742 nan 8.270 nan 0.000 0.452 53 L N 2.033 123.219 121.223 -0.062 0.000 2.012 53 L HA -0.262 4.076 4.340 -0.003 0.000 0.210 53 L C 2.600 179.471 176.870 0.001 0.000 1.073 53 L CA 2.416 57.247 54.840 -0.015 0.000 0.748 53 L CB -0.280 41.749 42.059 -0.050 0.000 0.891 53 L HN 0.346 nan 8.230 nan 0.000 0.431 54 K N -0.491 119.892 120.400 -0.029 0.000 2.020 54 K HA -0.229 4.089 4.320 -0.003 0.000 0.212 54 K C 1.747 178.333 176.600 -0.024 0.000 1.050 54 K CA 1.949 58.223 56.287 -0.022 0.000 0.929 54 K CB -1.250 31.236 32.500 -0.023 0.000 0.714 54 K HN 0.421 nan 8.250 nan 0.000 0.443 55 E N 0.679 120.833 120.200 -0.077 0.000 2.110 55 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 55 E C 2.274 178.794 176.600 -0.132 0.000 0.988 55 E CA 0.992 57.314 56.400 -0.130 0.000 0.804 55 E CB -0.402 29.155 29.700 -0.239 0.000 0.745 55 E HN 0.523 nan 8.360 nan 0.000 0.458 56 H N 0.062 119.103 119.070 -0.048 0.000 2.357 56 H HA -0.034 4.520 4.556 -0.004 0.000 0.301 56 H C 2.333 177.686 175.328 0.041 0.000 1.082 56 H CA 1.123 57.159 56.048 -0.020 0.000 1.342 56 H CB -0.014 29.707 29.762 -0.068 0.000 1.389 56 H HN -0.013 nan 8.280 nan 0.000 0.511 57 V N 1.329 121.333 119.914 0.150 0.000 2.358 57 V HA -0.224 3.895 4.120 -0.003 0.000 0.246 57 V C 2.609 178.893 176.094 0.317 0.000 1.047 57 V CA 1.799 64.222 62.300 0.205 0.000 1.035 57 V CB -0.406 31.490 31.823 0.122 0.000 0.658 57 V HN 0.333 nan 8.190 nan 0.000 0.452 58 K N 0.434 120.931 120.400 0.161 0.000 2.057 58 K HA -0.244 4.075 4.320 -0.003 0.000 0.207 58 K C 2.381 179.081 176.600 0.167 0.000 1.049 58 K CA 1.870 58.237 56.287 0.133 0.000 0.931 58 K CB -0.185 32.337 32.500 0.036 0.000 0.714 58 K HN 0.305 nan 8.250 nan 0.000 0.440 59 R N -0.462 120.110 120.500 0.120 0.000 2.115 59 R HA -0.137 4.201 4.340 -0.003 0.000 0.230 59 R C 2.181 178.571 176.300 0.150 0.000 1.111 59 R CA 1.270 57.424 56.100 0.089 0.000 0.976 59 R CB -0.325 29.991 30.300 0.026 0.000 0.870 59 R HN 0.242 nan 8.270 nan 0.000 0.445 60 F N 0.193 120.178 119.950 0.059 0.000 2.069 60 F HA -0.232 4.292 4.527 -0.005 0.000 0.298 60 F C 1.398 177.176 175.800 -0.037 0.000 1.113 60 F CA 1.623 59.623 58.000 0.001 0.000 1.214 60 F CB -0.484 38.516 39.000 -0.000 0.000 0.978 60 F HN 0.006 nan 8.300 nan 0.000 0.474 61 Y N 0.353 120.706 120.300 0.088 0.000 2.293 61 Y HA -0.152 4.395 4.550 -0.005 0.000 0.291 61 Y C 2.314 178.177 175.900 -0.061 0.000 1.137 61 Y CA 1.851 59.938 58.100 -0.022 0.000 1.202 61 Y CB -1.095 37.401 38.460 0.059 0.000 0.990 61 Y HN 0.180 nan 8.280 nan 0.000 0.537 62 N N -0.852 117.911 118.700 0.104 0.000 2.142 62 N HA -0.166 4.572 4.740 -0.003 0.000 0.186 62 N C 1.885 177.375 175.510 -0.033 0.000 1.023 62 N CA 1.216 54.285 53.050 0.031 0.000 0.852 62 N CB -0.150 38.351 38.487 0.023 0.000 0.998 62 N HN 0.139 nan 8.380 nan 0.000 0.424 63 S N 0.647 116.302 115.700 -0.074 0.000 2.368 63 S HA -0.107 4.361 4.470 -0.003 0.000 0.225 63 S C 2.135 176.649 174.600 -0.143 0.000 1.030 63 S CA 1.044 59.177 58.200 -0.112 0.000 0.999 63 S CB -0.270 62.843 63.200 -0.144 0.000 0.844 63 S HN 0.453 nan 8.310 nan 0.000 0.459 64 A N 1.728 124.412 122.820 -0.225 0.000 1.902 64 A HA -0.161 4.157 4.320 -0.003 0.000 0.217 64 A C 2.015 179.535 177.584 -0.106 0.000 1.181 64 A CA 1.861 53.770 52.037 -0.214 0.000 0.623 64 A CB -0.544 18.265 19.000 -0.319 0.000 0.818 64 A HN 0.484 nan 8.150 nan 0.000 0.443 65 K N -0.147 120.214 120.400 -0.064 0.000 2.103 65 K HA -0.103 4.215 4.320 -0.003 0.000 0.207 65 K C 1.712 178.290 176.600 -0.038 0.000 1.048 65 K CA 1.537 57.804 56.287 -0.032 0.000 0.930 65 K CB -0.266 32.230 32.500 -0.007 0.000 0.716 65 K HN 0.253 nan 8.250 nan 0.000 0.444 66 V N 1.542 121.428 119.914 -0.047 0.000 2.392 66 V HA -0.223 3.895 4.120 -0.003 0.000 0.249 66 V C 2.020 178.089 176.094 -0.042 0.000 1.059 66 V CA 1.485 63.758 62.300 -0.044 0.000 1.051 66 V CB -0.285 31.506 31.823 -0.052 0.000 0.658 66 V HN 0.350 nan 8.190 nan 0.000 0.455 67 L N -0.824 120.372 121.223 -0.046 0.000 2.592 67 L HA 0.241 4.579 4.340 -0.003 0.000 0.227 67 L C 1.054 177.900 176.870 -0.040 0.000 1.127 67 L CA 0.069 54.888 54.840 -0.035 0.000 0.884 67 L CB -0.191 41.853 42.059 -0.025 0.000 1.065 67 L HN 0.300 nan 8.230 nan 0.000 0.457 68 R N 0.094 120.568 120.500 -0.042 0.000 3.525 68 R HA -0.193 4.145 4.340 -0.003 0.000 0.276 68 R C 0.263 176.533 176.300 -0.050 0.000 1.116 68 R CA 0.552 56.628 56.100 -0.040 0.000 0.745 68 R CB -1.700 28.578 30.300 -0.037 0.000 1.185 68 R HN 0.373 nan 8.270 nan 0.000 0.454 69 M N 1.363 120.927 119.600 -0.061 0.000 2.216 69 M HA 0.147 4.625 4.480 -0.003 0.000 0.356 69 M C -0.118 176.140 176.300 -0.070 0.000 1.205 69 M CA 0.023 55.279 55.300 -0.075 0.000 1.122 69 M CB 0.886 33.430 32.600 -0.093 0.000 1.571 69 M HN -0.074 nan 8.290 nan 0.000 0.464 70 E N 6.208 126.371 120.200 -0.062 0.000 2.146 70 E HA 0.360 4.708 4.350 -0.003 0.000 0.282 70 E C -0.886 175.692 176.600 -0.035 0.000 0.989 70 E CA -0.220 56.157 56.400 -0.037 0.000 0.799 70 E CB 1.322 31.000 29.700 -0.037 0.000 1.088 70 E HN 0.726 nan 8.360 nan 0.000 0.397 71 I N 5.613 126.185 120.570 0.004 0.000 2.297 71 I HA 0.119 4.287 4.170 -0.003 0.000 0.291 71 I C -1.401 174.797 176.117 0.134 0.000 1.033 71 I CA -1.758 59.577 61.300 0.060 0.000 1.253 71 I CB 1.206 39.172 38.000 -0.056 0.000 1.396 71 I HN 0.136 nan 8.210 nan 0.000 0.476 72 P HA 0.100 nan 4.420 nan 0.000 0.271 72 P C -0.701 176.293 177.300 -0.510 0.000 1.535 72 P CA 0.472 63.436 63.100 -0.227 0.000 0.820 72 P CB -0.384 31.098 31.700 -0.362 0.000 1.606 73 F N -0.092 119.974 119.950 0.195 0.000 2.601 73 F HA 0.560 5.090 4.527 0.005 0.000 0.309 73 F C 0.269 176.226 175.800 0.263 0.000 1.089 73 F CA -1.371 56.767 58.000 0.231 0.000 0.940 73 F CB 1.312 40.492 39.000 0.300 0.000 1.273 73 F HN -0.191 nan 8.300 nan 0.000 0.450 74 A N 2.771 125.791 122.820 0.334 0.000 2.371 74 A HA 0.493 4.811 4.320 -0.003 0.000 0.257 74 A C -1.944 175.724 177.584 0.140 0.000 1.089 74 A CA -1.287 50.846 52.037 0.161 0.000 0.794 74 A CB 0.242 19.292 19.000 0.084 0.000 1.029 74 A HN 0.606 nan 8.150 nan 0.000 0.488 75 P HA -0.197 nan 4.420 nan 0.000 0.217 75 P C 0.816 178.106 177.300 -0.017 0.000 1.151 75 P CA 1.615 64.621 63.100 -0.158 0.000 0.849 75 P CB 0.223 31.672 31.700 -0.420 0.000 0.787 76 E N -0.347 119.840 120.200 -0.023 0.000 2.118 76 E HA -0.188 4.160 4.350 -0.003 0.000 0.195 76 E C 1.880 178.481 176.600 0.001 0.000 0.992 76 E CA 1.200 57.594 56.400 -0.009 0.000 0.804 76 E CB -0.755 28.945 29.700 0.000 0.000 0.741 76 E HN 0.463 nan 8.360 nan 0.000 0.458 77 E N -0.061 120.169 120.200 0.049 0.000 2.072 77 E HA -0.111 4.237 4.350 -0.003 0.000 0.191 77 E C 1.882 178.391 176.600 -0.151 0.000 0.985 77 E CA 0.461 56.887 56.400 0.043 0.000 0.801 77 E CB -0.058 29.779 29.700 0.229 0.000 0.750 77 E HN 0.134 nan 8.360 nan 0.000 0.452 78 L N 1.374 122.516 121.223 -0.136 0.000 2.083 78 L HA -0.169 4.169 4.340 -0.003 0.000 0.209 78 L C 2.102 178.782 176.870 -0.318 0.000 1.083 78 L CA 1.708 56.340 54.840 -0.346 0.000 0.752 78 L CB -0.756 41.241 42.059 -0.104 0.000 0.899 78 L HN 0.184 nan 8.230 nan 0.000 0.433 79 E N -0.512 119.592 120.200 -0.160 0.000 2.077 79 E HA -0.280 4.068 4.350 -0.003 0.000 0.193 79 E C 1.963 178.477 176.600 -0.144 0.000 0.989 79 E CA 1.300 57.621 56.400 -0.132 0.000 0.800 79 E CB 0.075 29.734 29.700 -0.069 0.000 0.746 79 E HN 0.313 nan 8.360 nan 0.000 0.452 80 E N 0.908 121.028 120.200 -0.133 0.000 2.072 80 E HA -0.140 4.208 4.350 -0.003 0.000 0.191 80 E C 1.810 178.322 176.600 -0.147 0.000 0.985 80 E CA 1.375 57.718 56.400 -0.095 0.000 0.801 80 E CB -0.229 29.446 29.700 -0.042 0.000 0.750 80 E HN 0.228 nan 8.360 nan 0.000 0.452 81 A N 0.485 123.084 122.820 -0.367 0.000 1.933 81 A HA -0.120 4.199 4.320 -0.003 0.000 0.218 81 A C 2.367 179.769 177.584 -0.304 0.000 1.175 81 A CA 1.474 53.156 52.037 -0.593 0.000 0.628 81 A CB -0.681 17.292 19.000 -1.711 0.000 0.814 81 A HN 0.361 nan 8.150 nan 0.000 0.444 82 I N -0.657 119.728 120.570 -0.307 0.000 2.286 82 I HA -0.257 3.911 4.170 -0.003 0.000 0.248 82 I C 2.442 178.505 176.117 -0.091 0.000 1.115 82 I CA 1.474 62.654 61.300 -0.199 0.000 1.392 82 I CB -0.211 37.652 38.000 -0.228 0.000 1.065 82 I HN 0.290 nan 8.210 nan 0.000 0.418 83 K N 0.562 120.918 120.400 -0.074 0.000 2.103 83 K HA -0.140 4.178 4.320 -0.003 0.000 0.204 83 K C 1.937 178.536 176.600 -0.001 0.000 1.052 83 K CA 1.179 57.447 56.287 -0.031 0.000 0.945 83 K CB -0.063 32.422 32.500 -0.025 0.000 0.722 83 K HN 0.372 nan 8.250 nan 0.000 0.443 84 E N 0.530 120.750 120.200 0.033 0.000 2.150 84 E HA -0.134 4.215 4.350 -0.003 0.000 0.193 84 E C 1.948 178.547 176.600 -0.002 0.000 0.985 84 E CA 0.658 57.076 56.400 0.029 0.000 0.814 84 E CB 0.024 29.819 29.700 0.159 0.000 0.752 84 E HN 0.024 nan 8.360 nan 0.000 0.466 85 V N 0.747 120.793 119.914 0.220 0.000 2.626 85 V HA -0.180 3.938 4.120 -0.003 0.000 0.252 85 V C 1.966 178.124 176.094 0.107 0.000 1.067 85 V CA 1.141 63.605 62.300 0.273 0.000 1.081 85 V CB 0.089 32.102 31.823 0.315 0.000 0.686 85 V HN 0.080 nan 8.190 nan 0.000 0.468 86 V N 0.019 119.977 119.914 0.074 0.000 2.302 86 V HA -0.138 3.980 4.120 -0.003 0.000 0.243 86 V C 2.541 178.626 176.094 -0.014 0.000 1.036 86 V CA 2.145 64.505 62.300 0.100 0.000 1.020 86 V CB -0.712 31.152 31.823 0.069 0.000 0.657 86 V HN 0.461 nan 8.190 nan 0.000 0.453 87 R N 0.122 120.592 120.500 -0.049 0.000 2.082 87 R HA -0.136 4.202 4.340 -0.003 0.000 0.234 87 R C 2.523 178.727 176.300 -0.159 0.000 1.136 87 R CA 1.762 57.812 56.100 -0.084 0.000 0.935 87 R CB -0.448 29.806 30.300 -0.076 0.000 0.842 87 R HN 0.395 nan 8.270 nan 0.000 0.430 88 R N 0.309 120.662 120.500 -0.244 0.000 2.139 88 R HA -0.076 4.262 4.340 -0.003 0.000 0.243 88 R C 1.368 177.495 176.300 -0.289 0.000 1.145 88 R CA 1.142 57.054 56.100 -0.312 0.000 0.976 88 R CB -0.191 29.771 30.300 -0.564 0.000 0.866 88 R HN 0.315 nan 8.270 nan 0.000 0.449 89 N N -0.532 117.950 118.700 -0.364 0.000 2.280 89 N HA 0.021 4.760 4.740 -0.003 0.000 0.192 89 N C 0.590 175.758 175.510 -0.570 0.000 1.109 89 N CA 0.829 53.535 53.050 -0.573 0.000 0.855 89 N CB 1.247 39.099 38.487 -1.058 0.000 0.974 89 N HN 0.328 nan 8.380 nan 0.000 0.482 90 G N 1.112 109.727 108.800 -0.309 0.000 2.249 90 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.273 90 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.273 90 G C -0.221 174.661 174.900 -0.030 0.000 1.036 90 G CA 0.092 45.107 45.100 -0.141 0.000 0.824 90 G HN 0.443 nan 8.290 nan 0.000 0.504 91 Y N -1.115 119.192 120.300 0.012 0.000 2.301 91 Y HA 0.497 5.045 4.550 -0.003 0.000 0.328 91 Y C 1.846 177.754 175.900 0.014 0.000 1.242 91 Y CA -0.617 57.495 58.100 0.020 0.000 1.323 91 Y CB 0.817 39.284 38.460 0.013 0.000 1.266 91 Y HN 0.116 nan 8.280 nan 0.000 0.527 92 R N -0.066 120.556 120.500 0.204 0.000 2.502 92 R HA 0.191 4.529 4.340 -0.003 0.000 0.174 92 R C -0.415 175.916 176.300 0.053 0.000 1.201 92 R CA 0.006 56.173 56.100 0.112 0.000 1.151 92 R CB 0.142 30.504 30.300 0.103 0.000 1.202 92 R HN 0.330 nan 8.270 nan 0.000 0.509 93 S N 1.345 117.064 115.700 0.033 0.000 2.448 93 S HA 0.431 4.900 4.470 -0.003 0.000 0.320 93 S C -0.337 174.220 174.600 -0.071 0.000 1.071 93 S CA -0.771 57.394 58.200 -0.057 0.000 1.113 93 S CB 0.918 64.121 63.200 0.005 0.000 0.972 93 S HN 0.477 nan 8.310 nan 0.000 0.465 94 C N 2.125 121.315 119.300 -0.183 0.000 3.332 94 C HA 0.779 5.237 4.460 -0.003 0.000 0.329 94 C C -1.409 173.435 174.990 -0.244 0.000 1.434 94 C CA -1.209 57.679 59.018 -0.217 0.000 1.314 94 C CB 0.347 27.834 27.740 -0.422 0.000 1.664 94 C HN 0.746 nan 8.230 nan 0.000 0.457 95 Y N 0.789 120.821 120.300 -0.447 0.000 2.352 95 Y HA 0.817 5.366 4.550 -0.002 0.000 0.339 95 Y C -0.529 174.907 175.900 -0.773 0.000 0.992 95 Y CA -1.048 56.733 58.100 -0.532 0.000 1.100 95 Y CB 0.962 39.187 38.460 -0.392 0.000 1.192 95 Y HN 0.724 nan 8.280 nan 0.000 0.458 96 I N 6.554 126.515 120.570 -1.014 0.000 2.378 96 I HA 0.432 4.600 4.170 -0.003 0.000 0.291 96 I C -0.748 174.880 176.117 -0.815 0.000 0.992 96 I CA -0.937 59.912 61.300 -0.751 0.000 1.154 96 I CB 1.658 39.364 38.000 -0.490 0.000 1.315 96 I HN 0.449 nan 8.210 nan 0.000 0.448 97 R N 8.206 128.408 120.500 -0.497 0.000 2.363 97 R HA 0.516 4.854 4.340 -0.003 0.000 0.297 97 R C -2.923 173.337 176.300 -0.067 0.000 1.208 97 R CA -2.095 53.883 56.100 -0.204 0.000 1.121 97 R CB 0.772 31.103 30.300 0.051 0.000 1.124 97 R HN 0.174 nan 8.270 nan 0.000 0.561 98 P HA 0.288 nan 4.420 nan 0.000 0.282 98 P C -1.444 175.933 177.300 0.128 0.000 1.249 98 P CA -0.599 62.386 63.100 -0.191 0.000 0.806 98 P CB 1.193 32.487 31.700 -0.677 0.000 0.984 99 L N 2.147 123.563 121.223 0.323 0.000 2.493 99 L HA 0.779 5.117 4.340 -0.003 0.000 0.265 99 L C -1.574 175.733 176.870 0.728 0.000 0.954 99 L CA -0.622 54.562 54.840 0.573 0.000 0.844 99 L CB 1.728 44.023 42.059 0.393 0.000 1.302 99 L HN 0.421 nan 8.230 nan 0.000 0.405 100 A N 4.085 127.296 122.820 0.652 0.000 2.343 100 A HA 0.862 5.181 4.320 -0.003 0.000 0.316 100 A C -1.712 176.123 177.584 0.418 0.000 1.104 100 A CA -0.338 51.942 52.037 0.405 0.000 0.768 100 A CB 0.645 19.678 19.000 0.055 0.000 1.213 100 A HN 0.947 nan 8.150 nan 0.000 0.456 101 W N 1.952 123.320 121.300 0.113 0.000 3.107 101 W HA 0.729 5.390 4.660 0.002 0.000 0.331 101 W C -1.099 175.471 176.519 0.086 0.000 1.204 101 W CA -1.291 56.116 57.345 0.102 0.000 1.184 101 W CB 1.016 30.546 29.460 0.117 0.000 1.421 101 W HN 0.353 nan 8.180 nan 0.000 0.544 102 M N 3.635 123.366 119.600 0.217 0.000 2.188 102 M HA 0.298 4.776 4.480 -0.003 0.000 0.354 102 M C 0.682 177.093 176.300 0.185 0.000 1.342 102 M CA -0.137 55.214 55.300 0.085 0.000 1.117 102 M CB 0.053 32.700 32.600 0.079 0.000 1.670 102 M HN 0.869 nan 8.290 nan 0.000 0.466 103 G N 2.196 111.006 108.800 0.017 0.000 2.489 103 G HA2 0.467 4.426 3.960 -0.003 0.000 0.271 103 G HA3 0.467 4.426 3.960 -0.003 0.000 0.271 103 G C 0.192 175.181 174.900 0.150 0.000 1.427 103 G CA -0.072 45.087 45.100 0.097 0.000 1.057 103 G HN 0.809 nan 8.290 nan 0.000 0.532 104 A N -1.079 121.811 122.820 0.116 0.000 2.640 104 A HA 0.316 4.634 4.320 -0.003 0.000 0.282 104 A C 1.742 179.358 177.584 0.054 0.000 1.357 104 A CA 0.017 52.108 52.037 0.090 0.000 0.946 104 A CB -0.183 18.868 19.000 0.085 0.000 1.065 104 A HN 0.566 nan 8.150 nan 0.000 0.541 105 K N -0.059 120.366 120.400 0.042 0.000 2.148 105 K HA 0.174 4.492 4.320 -0.003 0.000 0.204 105 K C 0.719 177.338 176.600 0.032 0.000 1.050 105 K CA 1.210 57.510 56.287 0.022 0.000 0.942 105 K CB -0.027 32.473 32.500 -0.000 0.000 0.724 105 K HN 0.571 nan 8.250 nan 0.000 0.446 106 A N -0.178 122.679 122.820 0.062 0.000 2.601 106 A HA 0.501 4.819 4.320 -0.003 0.000 0.291 106 A C -0.949 176.727 177.584 0.154 0.000 1.075 106 A CA -0.700 51.383 52.037 0.076 0.000 0.671 106 A CB 0.853 19.890 19.000 0.060 0.000 1.277 106 A HN 0.089 nan 8.150 nan 0.000 0.417 107 L N 1.315 122.618 121.223 0.135 0.000 3.202 107 L HA 0.333 4.671 4.340 -0.003 0.000 0.278 107 L C 1.107 178.127 176.870 0.250 0.000 1.268 107 L CA -0.037 54.922 54.840 0.199 0.000 1.034 107 L CB 0.558 42.612 42.059 -0.008 0.000 1.407 107 L HN 0.901 nan 8.230 nan 0.000 0.581 108 G N -0.502 108.407 108.800 0.181 0.000 2.527 108 G HA2 0.216 4.174 3.960 -0.003 0.000 0.248 108 G HA3 0.216 4.174 3.960 -0.003 0.000 0.248 108 G C 0.906 175.834 174.900 0.046 0.000 1.231 108 G CA -0.310 44.837 45.100 0.078 0.000 0.838 108 G HN -0.073 nan 8.290 nan 0.000 0.570 109 V N 1.519 121.317 119.914 -0.193 0.000 2.490 109 V HA -0.093 4.025 4.120 -0.003 0.000 0.250 109 V C 1.407 177.488 176.094 -0.022 0.000 1.061 109 V CA 1.290 63.333 62.300 -0.429 0.000 1.064 109 V CB -0.545 31.012 31.823 -0.444 0.000 0.670 109 V HN 0.697 nan 8.190 nan 0.000 0.461 110 N N 1.084 119.784 118.700 0.000 0.000 2.438 110 N HA 0.055 4.793 4.740 -0.003 0.000 0.267 110 N C -1.419 174.059 175.510 -0.055 0.000 1.222 110 N CA -1.351 51.691 53.050 -0.013 0.000 0.930 110 N CB 1.471 39.941 38.487 -0.027 0.000 1.083 110 N HN 0.282 nan 8.380 nan 0.000 0.476 111 P HA -0.025 nan 4.420 nan 0.000 0.240 111 P C 1.591 178.742 177.300 -0.249 0.000 1.190 111 P CA 0.398 63.230 63.100 -0.446 0.000 0.781 111 P CB 0.493 31.982 31.700 -0.353 0.000 0.931 112 L N 0.289 121.431 121.223 -0.136 0.000 2.051 112 L HA -0.138 4.200 4.340 -0.003 0.000 0.214 112 L C -0.294 176.523 176.870 -0.088 0.000 1.076 112 L CA 2.148 56.931 54.840 -0.095 0.000 0.758 112 L CB -2.508 39.513 42.059 -0.063 0.000 0.890 112 L HN 0.077 nan 8.230 nan 0.000 0.433 113 P HA -0.089 nan 4.420 nan 0.000 0.225 113 P C 0.615 177.875 177.300 -0.066 0.000 1.148 113 P CA 1.068 64.133 63.100 -0.058 0.000 0.779 113 P CB -0.061 31.618 31.700 -0.035 0.000 0.780 114 N N -1.783 116.854 118.700 -0.105 0.000 2.412 114 N HA -0.011 4.727 4.740 -0.003 0.000 0.184 114 N C 0.445 175.896 175.510 -0.098 0.000 1.101 114 N CA 0.190 53.180 53.050 -0.099 0.000 0.881 114 N CB -0.502 37.897 38.487 -0.146 0.000 0.969 114 N HN 0.078 nan 8.380 nan 0.000 0.459 115 N N 1.908 120.550 118.700 -0.097 0.000 2.416 115 N HA 0.082 4.820 4.740 -0.003 0.000 0.246 115 N C -2.271 173.190 175.510 -0.082 0.000 1.260 115 N CA -0.543 52.453 53.050 -0.090 0.000 0.897 115 N CB 0.363 38.804 38.487 -0.077 0.000 1.110 115 N HN 0.156 nan 8.380 nan 0.000 0.439 116 P HA 0.203 nan 4.420 nan 0.000 0.276 116 P C -0.971 176.254 177.300 -0.124 0.000 1.252 116 P CA -0.480 62.562 63.100 -0.096 0.000 0.802 116 P CB 0.669 32.311 31.700 -0.098 0.000 1.035 117 A N 1.603 124.348 122.820 -0.125 0.000 2.366 117 A HA 0.185 4.504 4.320 -0.003 0.000 0.249 117 A C 0.377 177.801 177.584 -0.267 0.000 1.084 117 A CA -0.287 51.636 52.037 -0.191 0.000 0.794 117 A CB -0.251 18.665 19.000 -0.140 0.000 1.034 117 A HN 0.572 nan 8.150 nan 0.000 0.491 118 E N -0.498 119.346 120.200 -0.592 0.000 2.283 118 E HA 0.534 4.883 4.350 -0.003 0.000 0.271 118 E C -1.075 175.089 176.600 -0.727 0.000 1.031 118 E CA -0.537 55.389 56.400 -0.790 0.000 0.868 118 E CB 1.611 30.479 29.700 -1.386 0.000 1.094 118 E HN 0.365 nan 8.360 nan 0.000 0.401 119 V N 2.237 121.968 119.914 -0.305 0.000 2.925 119 V HA 0.511 4.629 4.120 -0.003 0.000 0.311 119 V C -0.620 175.637 176.094 0.272 0.000 1.104 119 V CA -0.933 61.438 62.300 0.119 0.000 0.954 119 V CB 1.585 33.589 31.823 0.303 0.000 1.022 119 V HN 0.748 nan 8.190 nan 0.000 0.427 120 M N 3.479 123.380 119.600 0.501 0.000 2.520 120 M HA 0.929 5.407 4.480 -0.003 0.000 0.283 120 M C -2.015 174.487 176.300 0.337 0.000 1.237 120 M CA -0.573 54.991 55.300 0.440 0.000 0.885 120 M CB 2.285 35.147 32.600 0.437 0.000 1.727 120 M HN 0.182 nan 8.290 nan 0.000 0.468 121 V N 1.905 121.987 119.914 0.280 0.000 2.525 121 V HA 0.988 5.106 4.120 -0.003 0.000 0.299 121 V C -0.536 175.640 176.094 0.136 0.000 1.034 121 V CA -0.221 62.134 62.300 0.090 0.000 0.863 121 V CB 1.104 32.864 31.823 -0.105 0.000 0.999 121 V HN 1.208 nan 8.190 nan 0.000 0.423 122 A N 3.721 126.612 122.820 0.118 0.000 2.423 122 A HA 1.084 5.402 4.320 -0.003 0.000 0.304 122 A C -0.414 177.213 177.584 0.071 0.000 1.104 122 A CA -0.182 51.974 52.037 0.198 0.000 0.757 122 A CB 2.114 21.299 19.000 0.307 0.000 1.313 122 A HN 1.686 nan 8.150 nan 0.000 0.423 123 A N -0.352 122.574 122.820 0.176 0.000 2.606 123 A HA 0.869 5.187 4.320 -0.003 0.000 0.293 123 A C -1.602 176.078 177.584 0.160 0.000 1.082 123 A CA -0.294 51.688 52.037 -0.092 0.000 0.685 123 A CB 0.829 19.833 19.000 0.007 0.000 1.284 123 A HN 2.057 nan 8.150 nan 0.000 0.408 124 W N 0.007 121.213 121.300 -0.157 0.000 3.213 124 W HA 0.696 5.354 4.660 -0.003 0.000 0.318 124 W C -0.674 175.536 176.519 -0.516 0.000 1.248 124 W CA -0.719 56.427 57.345 -0.331 0.000 1.187 124 W CB 0.350 29.775 29.460 -0.059 0.000 1.403 124 W HN 0.742 nan 8.180 nan 0.000 0.556 125 E N 2.324 122.321 120.200 -0.338 0.000 2.442 125 E HA -0.095 4.254 4.350 -0.003 0.000 0.262 125 E C -0.014 176.643 176.600 0.095 0.000 1.004 125 E CA 0.020 56.315 56.400 -0.174 0.000 0.928 125 E CB 1.123 30.817 29.700 -0.009 0.000 0.937 125 E HN 0.465 nan 8.360 nan 0.000 0.446 136 R N 1.110 121.628 120.500 0.030 0.000 2.092 136 R HA 0.094 4.433 4.340 -0.003 0.000 0.231 136 R C 2.132 178.452 176.300 0.034 0.000 1.119 136 R CA 2.886 59.002 56.100 0.027 0.000 0.970 136 R CB -1.559 28.756 30.300 0.025 0.000 0.864 136 R HN 0.959 nan 8.270 nan 0.000 0.440 137 K N -0.213 120.210 120.400 0.037 0.000 2.148 137 K HA 0.323 4.641 4.320 -0.003 0.000 0.204 137 K C 1.655 178.284 176.600 0.048 0.000 1.050 137 K CA 1.302 57.614 56.287 0.042 0.000 0.942 137 K CB -1.147 31.379 32.500 0.043 0.000 0.724 137 K HN 1.946 nan 8.250 nan 0.000 0.446 138 G N -1.568 107.261 108.800 0.048 0.000 2.733 138 G HA2 0.376 4.334 3.960 -0.003 0.000 0.686 138 G HA3 0.376 4.334 3.960 -0.003 0.000 0.686 138 G C 0.095 175.028 174.900 0.056 0.000 1.373 138 G CA 0.002 45.135 45.100 0.055 0.000 0.838 138 G HN 1.457 nan 8.290 nan 0.000 0.588 139 A N 1.382 124.237 122.820 0.058 0.000 2.340 139 A HA 0.806 5.124 4.320 -0.003 0.000 0.268 139 A C 0.793 178.398 177.584 0.036 0.000 1.100 139 A CA -0.078 51.989 52.037 0.051 0.000 0.803 139 A CB 0.584 19.616 19.000 0.054 0.000 1.043 139 A HN 0.854 nan 8.150 nan 0.000 0.488 140 R N 1.174 121.686 120.500 0.020 0.000 2.338 140 R HA 0.586 4.924 4.340 -0.003 0.000 0.317 140 R C -1.099 175.149 176.300 -0.085 0.000 0.968 140 R CA -0.281 55.803 56.100 -0.028 0.000 0.849 140 R CB 1.144 31.446 30.300 0.003 0.000 1.128 140 R HN 0.655 nan 8.270 nan 0.000 0.448 141 L N 3.723 124.867 121.223 -0.132 0.000 2.319 141 L HA 0.679 5.018 4.340 -0.003 0.000 0.267 141 L C -0.210 176.502 176.870 -0.263 0.000 1.011 141 L CA -1.078 53.679 54.840 -0.139 0.000 0.818 141 L CB 1.683 43.701 42.059 -0.069 0.000 1.316 141 L HN 0.468 nan 8.230 nan 0.000 0.432 142 I N -0.114 120.330 120.570 -0.210 0.000 2.619 142 I HA 0.238 4.406 4.170 -0.003 0.000 0.292 142 I C -0.376 175.677 176.117 -0.107 0.000 1.100 142 I CA -0.459 60.695 61.300 -0.242 0.000 1.043 142 I CB 2.603 40.450 38.000 -0.255 0.000 1.239 142 I HN 0.523 nan 8.210 nan 0.000 0.420 143 T N 3.582 118.089 114.554 -0.078 0.000 2.870 143 T HA 0.078 4.426 4.350 -0.003 0.000 0.300 143 T C 0.244 174.933 174.700 -0.018 0.000 0.989 143 T CA 0.120 62.196 62.100 -0.040 0.000 1.139 143 T CB 0.896 69.745 68.868 -0.031 0.000 0.920 143 T HN 0.567 nan 8.240 nan 0.000 0.537 144 S N 1.527 117.229 115.700 0.004 0.000 2.603 144 S HA 0.195 4.663 4.470 -0.003 0.000 0.268 144 S C 1.449 176.057 174.600 0.013 0.000 1.317 144 S CA -0.494 57.736 58.200 0.050 0.000 1.012 144 S CB 0.449 63.713 63.200 0.108 0.000 0.926 144 S HN 0.794 nan 8.310 nan 0.000 0.539 145 S N 2.019 117.714 115.700 -0.009 0.000 2.575 145 S HA 0.188 4.657 4.470 -0.003 0.000 0.215 145 S C -0.362 174.041 174.600 -0.328 0.000 0.966 145 S CA -0.590 57.506 58.200 -0.173 0.000 0.911 145 S CB -0.237 62.820 63.200 -0.238 0.000 0.780 145 S HN 0.653 nan 8.310 nan 0.000 0.514 146 W N 1.932 123.212 121.300 -0.034 0.000 2.391 146 W HA 0.738 5.396 4.660 -0.003 0.000 0.311 146 W C 0.203 176.680 176.519 -0.070 0.000 1.087 146 W CA -0.816 56.504 57.345 -0.042 0.000 1.209 146 W CB 1.086 30.522 29.460 -0.039 0.000 1.273 146 W HN 0.176 nan 8.180 nan 0.000 0.482 147 A N 3.572 126.456 122.820 0.107 0.000 2.316 147 A HA 0.644 4.962 4.320 -0.003 0.000 0.284 147 A C -0.028 177.535 177.584 -0.035 0.000 1.115 147 A CA -0.736 51.313 52.037 0.021 0.000 0.812 147 A CB 0.487 19.489 19.000 0.003 0.000 1.064 147 A HN 0.617 nan 8.150 nan 0.000 0.489 148 R N 1.131 121.547 120.500 -0.140 0.000 2.537 148 R HA 0.326 4.664 4.340 -0.003 0.000 0.280 148 R C -0.570 175.565 176.300 -0.275 0.000 1.058 148 R CA -0.344 55.523 56.100 -0.388 0.000 1.057 148 R CB -0.508 29.595 30.300 -0.328 0.000 0.973 148 R HN 0.549 nan 8.270 nan 0.000 0.438 149 F N 3.586 123.553 119.950 0.028 0.000 2.607 149 F HA 0.312 4.838 4.527 -0.002 0.000 0.374 149 F C -1.883 173.928 175.800 0.019 0.000 1.104 149 F CA -2.885 55.131 58.000 0.027 0.000 1.296 149 F CB -0.782 38.226 39.000 0.013 0.000 1.085 149 F HN 0.435 nan 8.300 nan 0.000 0.584 150 P HA 0.126 nan 4.420 nan 0.000 0.270 150 P C 0.264 177.656 177.300 0.154 0.000 1.223 150 P CA 0.223 63.415 63.100 0.153 0.000 0.785 150 P CB 0.770 32.532 31.700 0.103 0.000 0.923 151 A N 2.255 125.136 122.820 0.102 0.000 2.216 151 A HA -0.126 4.193 4.320 -0.003 0.000 0.214 151 A C 1.083 178.684 177.584 0.027 0.000 1.160 151 A CA 1.203 53.279 52.037 0.066 0.000 0.725 151 A CB -1.081 17.948 19.000 0.048 0.000 0.784 151 A HN 0.683 nan 8.150 nan 0.000 0.472 152 N N -1.136 117.584 118.700 0.032 0.000 2.282 152 N HA 0.154 4.892 4.740 -0.003 0.000 0.240 152 N C 0.367 175.885 175.510 0.012 0.000 1.182 152 N CA 0.505 53.563 53.050 0.013 0.000 0.874 152 N CB 0.253 38.750 38.487 0.016 0.000 1.126 152 N HN 0.118 nan 8.380 nan 0.000 0.516 153 V N -0.550 119.374 119.914 0.017 0.000 2.948 153 V HA 0.397 4.515 4.120 -0.003 0.000 0.234 153 V C 0.305 176.363 176.094 -0.061 0.000 1.205 153 V CA 0.752 63.063 62.300 0.018 0.000 1.234 153 V CB 0.197 32.073 31.823 0.088 0.000 1.020 153 V HN 0.176 nan 8.190 nan 0.000 0.491 154 M N 1.434 120.934 119.600 -0.167 0.000 2.501 154 M HA 0.436 4.914 4.480 -0.003 0.000 0.293 154 M C -3.020 173.025 176.300 -0.425 0.000 1.192 154 M CA -1.996 53.045 55.300 -0.431 0.000 0.886 154 M CB 1.991 34.002 32.600 -0.982 0.000 1.710 154 M HN -0.047 nan 8.290 nan 0.000 0.457 155 P HA 0.153 nan 4.420 nan 0.000 0.260 155 P C 0.796 177.974 177.300 -0.203 0.000 1.651 155 P CA 0.122 63.103 63.100 -0.198 0.000 1.139 155 P CB -0.288 31.333 31.700 -0.131 0.000 1.756 156 G N 3.710 112.444 108.800 -0.110 0.000 2.535 156 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.218 156 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.218 156 G C 1.273 176.214 174.900 0.068 0.000 1.122 156 G CA 0.244 45.406 45.100 0.103 0.000 0.769 156 G HN 0.316 nan 8.290 nan 0.000 0.549 157 K N 0.272 120.673 120.400 0.001 0.000 2.404 157 K HA 0.346 4.664 4.320 -0.003 0.000 0.194 157 K C 0.784 177.367 176.600 -0.027 0.000 1.023 157 K CA 0.219 56.493 56.287 -0.022 0.000 1.094 157 K CB 0.678 33.148 32.500 -0.050 0.000 0.841 157 K HN 0.286 nan 8.250 nan 0.000 0.523 158 A N 1.140 123.942 122.820 -0.029 0.000 2.356 158 A HA 0.470 4.789 4.320 -0.003 0.000 0.323 158 A C -0.618 176.958 177.584 -0.014 0.000 1.119 158 A CA -0.670 51.344 52.037 -0.038 0.000 0.790 158 A CB 0.996 19.962 19.000 -0.057 0.000 1.273 158 A HN 0.025 nan 8.150 nan 0.000 0.452 159 K N 1.637 121.997 120.400 -0.066 0.000 2.363 159 K HA 0.364 4.682 4.320 -0.003 0.000 0.240 159 K C -0.971 175.573 176.600 -0.094 0.000 1.169 159 K CA -0.101 56.108 56.287 -0.131 0.000 1.131 159 K CB 0.523 32.670 32.500 -0.589 0.000 1.771 159 K HN 0.393 nan 8.250 nan 0.000 0.380 160 V N 1.443 121.426 119.914 0.115 0.000 2.498 160 V HA 0.071 4.189 4.120 -0.003 0.000 0.279 160 V C 1.731 178.055 176.094 0.383 0.000 1.048 160 V CA -0.006 62.390 62.300 0.160 0.000 0.967 160 V CB 1.331 33.188 31.823 0.057 0.000 0.988 160 V HN 0.865 nan 8.190 nan 0.000 0.473 161 G N 4.221 113.265 108.800 0.407 0.000 2.574 161 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.220 161 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.220 161 G C 1.572 176.707 174.900 0.391 0.000 1.173 161 G CA 1.152 46.522 45.100 0.450 0.000 0.772 161 G HN 0.981 nan 8.290 nan 0.000 0.585 162 G N 0.928 109.876 108.800 0.247 0.000 2.475 162 G HA2 -0.286 3.673 3.960 -0.003 0.000 0.220 162 G HA3 -0.286 3.673 3.960 -0.003 0.000 0.220 162 G C 1.724 176.716 174.900 0.153 0.000 1.125 162 G CA 1.250 46.453 45.100 0.171 0.000 0.755 162 G HN 0.443 nan 8.290 nan 0.000 0.565 163 N N 0.199 118.974 118.700 0.125 0.000 2.192 163 N HA -0.118 4.621 4.740 -0.003 0.000 0.188 163 N C 1.495 177.046 175.510 0.069 0.000 1.013 163 N CA 0.864 53.915 53.050 0.002 0.000 0.863 163 N CB -0.485 37.897 38.487 -0.176 0.000 0.990 163 N HN 0.488 nan 8.380 nan 0.000 0.430 164 Y N -0.019 120.425 120.300 0.239 0.000 2.632 164 Y HA 0.057 4.605 4.550 -0.003 0.000 0.301 164 Y C 1.995 177.952 175.900 0.094 0.000 1.172 164 Y CA -0.051 58.169 58.100 0.199 0.000 1.328 164 Y CB -0.197 38.399 38.460 0.227 0.000 1.016 164 Y HN -0.131 nan 8.280 nan 0.000 0.529 165 V N 0.293 120.285 119.914 0.130 0.000 2.453 165 V HA -0.278 3.840 4.120 -0.003 0.000 0.247 165 V C 2.402 178.439 176.094 -0.096 0.000 1.048 165 V CA 1.913 64.219 62.300 0.010 0.000 1.049 165 V CB -0.437 31.386 31.823 0.000 0.000 0.672 165 V HN 0.577 nan 8.190 nan 0.000 0.457 166 N N 0.065 118.746 118.700 -0.031 0.000 2.120 166 N HA -0.161 4.578 4.740 -0.003 0.000 0.188 166 N C 1.937 177.353 175.510 -0.157 0.000 1.024 166 N CA 1.857 54.840 53.050 -0.112 0.000 0.852 166 N CB 0.065 38.554 38.487 0.004 0.000 1.003 166 N HN 0.424 nan 8.380 nan 0.000 0.424 167 S N 0.579 116.226 115.700 -0.089 0.000 2.368 167 S HA -0.022 4.446 4.470 -0.003 0.000 0.224 167 S C 2.119 176.708 174.600 -0.018 0.000 1.029 167 S CA 1.041 59.218 58.200 -0.038 0.000 0.988 167 S CB -0.306 62.931 63.200 0.063 0.000 0.838 167 S HN 0.566 nan 8.310 nan 0.000 0.462 168 A N 1.526 124.338 122.820 -0.013 0.000 1.877 168 A HA -0.027 4.291 4.320 -0.003 0.000 0.216 168 A C 2.120 179.625 177.584 -0.132 0.000 1.186 168 A CA 1.203 53.216 52.037 -0.040 0.000 0.620 168 A CB -0.792 18.190 19.000 -0.031 0.000 0.822 168 A HN 0.444 nan 8.150 nan 0.000 0.443 169 L N -0.809 120.240 121.223 -0.291 0.000 2.042 169 L HA -0.221 4.117 4.340 -0.003 0.000 0.210 169 L C 3.100 179.796 176.870 -0.289 0.000 1.076 169 L CA 1.184 55.727 54.840 -0.495 0.000 0.749 169 L CB -0.511 40.792 42.059 -1.260 0.000 0.893 169 L HN 0.451 nan 8.230 nan 0.000 0.432 170 A N -0.137 122.572 122.820 -0.186 0.000 1.898 170 A HA -0.229 4.089 4.320 -0.003 0.000 0.216 170 A C 2.294 179.896 177.584 0.030 0.000 1.181 170 A CA 1.848 53.900 52.037 0.024 0.000 0.620 170 A CB -0.367 18.652 19.000 0.032 0.000 0.819 170 A HN 0.218 nan 8.150 nan 0.000 0.442 171 K N -0.123 120.278 120.400 0.002 0.000 2.057 171 K HA -0.019 4.299 4.320 -0.003 0.000 0.207 171 K C 1.955 178.567 176.600 0.021 0.000 1.049 171 K CA 1.891 58.190 56.287 0.019 0.000 0.931 171 K CB -0.455 32.059 32.500 0.024 0.000 0.714 171 K HN 0.487 nan 8.250 nan 0.000 0.440 172 M N 0.259 119.862 119.600 0.006 0.000 2.108 172 M HA -0.183 4.295 4.480 -0.003 0.000 0.261 172 M C 2.247 178.576 176.300 0.048 0.000 1.066 172 M CA 1.991 57.301 55.300 0.016 0.000 1.107 172 M CB -0.407 32.192 32.600 -0.002 0.000 1.356 172 M HN 0.332 nan 8.290 nan 0.000 0.406 173 E N 0.507 120.752 120.200 0.076 0.000 2.051 173 E HA -0.202 4.146 4.350 -0.003 0.000 0.192 173 E C 1.938 178.592 176.600 0.089 0.000 0.991 173 E CA 1.429 57.898 56.400 0.115 0.000 0.799 173 E CB 0.022 29.836 29.700 0.191 0.000 0.748 173 E HN 0.470 nan 8.360 nan 0.000 0.449 174 A N 0.530 123.391 122.820 0.069 0.000 1.877 174 A HA -0.132 4.186 4.320 -0.003 0.000 0.216 174 A C 2.419 180.038 177.584 0.058 0.000 1.186 174 A CA 1.511 53.577 52.037 0.047 0.000 0.620 174 A CB -0.696 18.317 19.000 0.023 0.000 0.822 174 A HN 0.233 nan 8.150 nan 0.000 0.443 175 V N -0.097 119.848 119.914 0.052 0.000 2.343 175 V HA -0.237 3.881 4.120 -0.003 0.000 0.247 175 V C 3.029 179.164 176.094 0.068 0.000 1.051 175 V CA 1.879 64.212 62.300 0.054 0.000 1.036 175 V CB -1.221 30.623 31.823 0.034 0.000 0.654 175 V HN 0.610 nan 8.190 nan 0.000 0.451 176 A N -0.046 122.815 122.820 0.067 0.000 1.972 176 A HA -0.041 4.277 4.320 -0.003 0.000 0.219 176 A C 2.238 179.880 177.584 0.096 0.000 1.169 176 A CA 1.796 53.875 52.037 0.070 0.000 0.635 176 A CB -0.541 18.499 19.000 0.067 0.000 0.810 176 A HN 0.593 nan 8.150 nan 0.000 0.446 177 A N -2.026 120.869 122.820 0.126 0.000 2.238 177 A HA 0.412 4.730 4.320 -0.003 0.000 0.208 177 A C 1.753 179.512 177.584 0.292 0.000 1.177 177 A CA 1.211 53.367 52.037 0.197 0.000 0.804 177 A CB -0.783 18.338 19.000 0.202 0.000 0.823 177 A HN 1.843 nan 8.150 nan 0.000 0.482 178 G N -2.375 106.553 108.800 0.213 0.000 2.157 178 G HA2 0.121 4.079 3.960 -0.003 0.000 0.239 178 G HA3 0.121 4.079 3.960 -0.003 0.000 0.239 178 G C 0.414 175.476 174.900 0.271 0.000 0.982 178 G CA 0.312 45.559 45.100 0.245 0.000 0.650 178 G HN 1.490 nan 8.290 nan 0.000 0.527 179 A N -0.366 122.554 122.820 0.166 0.000 2.242 179 A HA 0.711 5.029 4.320 -0.003 0.000 0.304 179 A C 1.038 178.649 177.584 0.045 0.000 1.100 179 A CA 0.489 52.557 52.037 0.052 0.000 0.860 179 A CB 0.622 19.568 19.000 -0.091 0.000 1.168 179 A HN 0.050 nan 8.150 nan 0.000 0.503 180 D N -0.914 119.500 120.400 0.023 0.000 2.240 180 D HA 0.129 4.767 4.640 -0.003 0.000 0.206 180 D C 0.155 176.470 176.300 0.025 0.000 0.963 180 D CA 1.146 55.164 54.000 0.031 0.000 0.863 180 D CB 0.521 41.342 40.800 0.035 0.000 0.973 180 D HN 0.566 nan 8.370 nan 0.000 0.501 181 E N -0.591 119.615 120.200 0.010 0.000 2.430 181 E HA 0.565 4.913 4.350 -0.003 0.000 0.279 181 E C -1.786 174.813 176.600 -0.002 0.000 1.003 181 E CA -0.868 55.542 56.400 0.017 0.000 0.801 181 E CB 1.824 31.543 29.700 0.032 0.000 1.313 181 E HN -0.069 nan 8.360 nan 0.000 0.459 182 A N 1.804 124.630 122.820 0.010 0.000 2.312 182 A HA 0.694 5.012 4.320 -0.003 0.000 0.328 182 A C -1.309 176.273 177.584 -0.004 0.000 1.158 182 A CA -0.591 51.448 52.037 0.003 0.000 0.821 182 A CB 0.669 19.683 19.000 0.024 0.000 1.170 182 A HN 0.462 nan 8.150 nan 0.000 0.490 183 L N 2.861 124.073 121.223 -0.018 0.000 2.298 183 L HA 0.661 5.000 4.340 -0.003 0.000 0.284 183 L C -1.326 175.527 176.870 -0.027 0.000 1.013 183 L CA -0.424 54.400 54.840 -0.026 0.000 0.824 183 L CB 0.744 42.777 42.059 -0.042 0.000 1.221 183 L HN 0.523 nan 8.230 nan 0.000 0.418 184 L N 5.625 126.828 121.223 -0.032 0.000 2.322 184 L HA 0.542 4.880 4.340 -0.003 0.000 0.279 184 L C -0.146 176.695 176.870 -0.049 0.000 1.036 184 L CA -0.077 54.740 54.840 -0.038 0.000 0.807 184 L CB 1.479 43.499 42.059 -0.065 0.000 1.226 184 L HN 0.518 nan 8.230 nan 0.000 0.433 185 L N 1.152 122.348 121.223 -0.045 0.000 2.358 185 L HA 0.497 4.835 4.340 -0.003 0.000 0.268 185 L C -0.266 176.586 176.870 -0.030 0.000 1.032 185 L CA -1.106 53.710 54.840 -0.041 0.000 0.805 185 L CB 1.396 43.420 42.059 -0.057 0.000 1.253 185 L HN 0.642 nan 8.230 nan 0.000 0.452 186 D N -0.823 119.578 120.400 0.003 0.000 2.433 186 D HA 0.024 4.662 4.640 -0.003 0.000 0.255 186 D C 0.595 176.904 176.300 0.016 0.000 1.226 186 D CA -0.518 53.489 54.000 0.013 0.000 1.015 186 D CB 0.649 41.479 40.800 0.050 0.000 1.091 186 D HN 0.463 nan 8.370 nan 0.000 0.527 187 E N -0.892 119.324 120.200 0.027 0.000 2.265 187 E HA -0.176 4.172 4.350 -0.003 0.000 0.196 187 E C 1.135 177.744 176.600 0.015 0.000 0.996 187 E CA 1.161 57.573 56.400 0.018 0.000 0.832 187 E CB -0.057 29.662 29.700 0.032 0.000 0.756 187 E HN 0.470 nan 8.360 nan 0.000 0.491 188 E N -1.564 118.666 120.200 0.050 0.000 2.435 188 E HA 0.185 4.533 4.350 -0.003 0.000 0.195 188 E C 1.158 177.734 176.600 -0.040 0.000 1.029 188 E CA 0.737 57.171 56.400 0.057 0.000 0.865 188 E CB 0.326 30.133 29.700 0.178 0.000 0.833 188 E HN 0.322 nan 8.360 nan 0.000 0.510 189 G N -0.875 107.890 108.800 -0.059 0.000 2.179 189 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.220 189 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.220 189 G C -0.181 174.568 174.900 -0.252 0.000 0.990 189 G CA -0.277 44.717 45.100 -0.177 0.000 0.646 189 G HN 0.224 nan 8.290 nan 0.000 0.517 190 Y N 0.078 120.337 120.300 -0.069 0.000 2.316 190 Y HA 0.523 5.071 4.550 -0.003 0.000 0.324 190 Y C 1.308 177.153 175.900 -0.091 0.000 1.267 190 Y CA -0.665 57.385 58.100 -0.084 0.000 1.311 190 Y CB 1.150 39.570 38.460 -0.067 0.000 1.267 190 Y HN 0.044 nan 8.280 nan 0.000 0.516 191 V N 2.496 122.450 119.914 0.066 0.000 2.655 191 V HA 0.129 4.247 4.120 -0.003 0.000 0.300 191 V C 0.512 176.609 176.094 0.005 0.000 1.044 191 V CA 0.796 63.088 62.300 -0.014 0.000 1.095 191 V CB 0.422 32.208 31.823 -0.062 0.000 0.952 191 V HN 1.040 nan 8.190 nan 0.000 0.485 192 A N 4.386 127.193 122.820 -0.021 0.000 2.283 192 A HA 0.554 4.872 4.320 -0.003 0.000 0.225 192 A C 0.499 178.063 177.584 -0.034 0.000 2.109 192 A CA 0.603 52.624 52.037 -0.027 0.000 0.889 192 A CB 0.293 19.263 19.000 -0.050 0.000 1.437 192 A HN 0.895 nan 8.150 nan 0.000 0.595 193 E N -2.213 117.963 120.200 -0.040 0.000 2.449 193 E HA 0.506 4.854 4.350 -0.003 0.000 0.278 193 E C -0.042 176.548 176.600 -0.017 0.000 1.059 193 E CA -0.599 55.788 56.400 -0.021 0.000 0.854 193 E CB 0.456 30.153 29.700 -0.005 0.000 1.465 193 E HN 0.543 nan 8.360 nan 0.000 0.462 194 G N -0.164 108.644 108.800 0.013 0.000 2.588 194 G HA2 0.259 4.217 3.960 -0.003 0.000 0.281 194 G HA3 0.259 4.217 3.960 -0.003 0.000 0.281 194 G C 0.868 175.784 174.900 0.027 0.000 1.236 194 G CA 0.002 45.115 45.100 0.022 0.000 0.969 194 G HN 0.610 nan 8.290 nan 0.000 0.504 195 S N -1.559 114.163 115.700 0.038 0.000 2.440 195 S HA 0.080 4.548 4.470 -0.003 0.000 0.238 195 S C 1.508 176.182 174.600 0.123 0.000 1.010 195 S CA 1.324 59.554 58.200 0.050 0.000 0.972 195 S CB 0.022 63.258 63.200 0.061 0.000 0.774 195 S HN 1.472 nan 8.310 nan 0.000 0.501 196 G N -0.139 108.748 108.800 0.145 0.000 5.129 196 G HA2 0.518 4.476 3.960 -0.003 0.000 0.253 196 G HA3 0.518 4.476 3.960 -0.003 0.000 0.253 196 G C -0.763 174.244 174.900 0.180 0.000 0.912 196 G CA -0.559 44.671 45.100 0.217 0.000 0.729 196 G HN 0.401 nan 8.290 nan 0.000 0.373 197 E N -0.209 120.071 120.200 0.133 0.000 2.383 197 E HA 0.406 4.754 4.350 -0.003 0.000 0.275 197 E C -0.835 175.826 176.600 0.102 0.000 0.918 197 E CA -0.738 55.737 56.400 0.125 0.000 0.764 197 E CB 1.468 31.237 29.700 0.116 0.000 1.252 197 E HN 0.201 nan 8.360 nan 0.000 0.449 198 N N 0.513 119.284 118.700 0.118 0.000 2.495 198 N HA 0.553 5.292 4.740 -0.003 0.000 0.280 198 N C -0.943 174.626 175.510 0.097 0.000 1.168 198 N CA -0.536 52.564 53.050 0.083 0.000 0.978 198 N CB 0.964 39.505 38.487 0.090 0.000 1.191 198 N HN 0.199 nan 8.380 nan 0.000 0.497 199 L N 1.513 122.729 121.223 -0.012 0.000 2.334 199 L HA 0.614 4.952 4.340 -0.003 0.000 0.273 199 L C -1.144 175.620 176.870 -0.178 0.000 1.013 199 L CA -0.588 54.244 54.840 -0.013 0.000 0.816 199 L CB 0.899 42.945 42.059 -0.020 0.000 1.278 199 L HN 0.435 nan 8.230 nan 0.000 0.431 200 F N 1.349 121.054 119.950 -0.409 0.000 2.626 200 F HA 0.649 5.174 4.527 -0.003 0.000 0.311 200 F C -0.429 175.155 175.800 -0.360 0.000 1.088 200 F CA -0.782 56.867 58.000 -0.585 0.000 0.949 200 F CB 2.031 40.145 39.000 -1.476 0.000 1.322 200 F HN 0.263 nan 8.300 nan 0.000 0.461 201 F N -0.728 119.180 119.950 -0.070 0.000 2.645 201 F HA 0.914 5.439 4.527 -0.003 0.000 0.310 201 F C -2.083 173.840 175.800 0.204 0.000 1.102 201 F CA -1.389 56.632 58.000 0.035 0.000 0.952 201 F CB 1.187 40.196 39.000 0.014 0.000 1.326 201 F HN 0.207 nan 8.300 nan 0.000 0.456 202 V N 2.120 122.251 119.914 0.362 0.000 2.656 202 V HA 0.805 4.923 4.120 -0.003 0.000 0.307 202 V C -1.011 175.295 176.094 0.354 0.000 1.051 202 V CA -0.631 61.833 62.300 0.273 0.000 0.893 202 V CB 1.749 33.693 31.823 0.201 0.000 0.999 202 V HN 0.869 nan 8.190 nan 0.000 0.426 203 R N 2.640 123.362 120.500 0.370 0.000 2.522 203 R HA 0.493 4.831 4.340 -0.003 0.000 0.283 203 R C -0.890 175.572 176.300 0.271 0.000 1.074 203 R CA -0.318 55.980 56.100 0.330 0.000 0.925 203 R CB 0.851 31.368 30.300 0.361 0.000 1.205 203 R HN 0.729 nan 8.270 nan 0.000 0.436 204 D N 3.752 124.265 120.400 0.188 0.000 2.686 204 D HA -0.184 4.454 4.640 -0.003 0.000 0.235 204 D C 0.720 177.104 176.300 0.139 0.000 1.160 204 D CA 2.192 56.281 54.000 0.148 0.000 0.645 204 D CB -1.053 39.831 40.800 0.140 0.000 1.039 204 D HN 1.056 nan 8.370 nan 0.000 0.423 205 G N -2.437 106.449 108.800 0.144 0.000 2.212 205 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.266 205 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.266 205 G C 0.406 175.391 174.900 0.141 0.000 0.978 205 G CA 0.368 45.562 45.100 0.156 0.000 0.632 205 G HN 0.639 nan 8.290 nan 0.000 0.537 206 V N 1.772 121.728 119.914 0.071 0.000 2.472 206 V HA 0.589 4.708 4.120 -0.003 0.000 0.290 206 V C 0.756 176.693 176.094 -0.262 0.000 1.037 206 V CA -0.733 61.495 62.300 -0.120 0.000 0.908 206 V CB 1.799 33.467 31.823 -0.258 0.000 0.985 206 V HN 0.290 nan 8.190 nan 0.000 0.454 207 I N 4.722 125.107 120.570 -0.308 0.000 2.331 207 I HA 0.334 4.502 4.170 -0.003 0.000 0.292 207 I C -1.044 174.773 176.117 -0.501 0.000 0.998 207 I CA -0.299 60.858 61.300 -0.238 0.000 1.267 207 I CB 0.765 38.733 38.000 -0.053 0.000 1.386 207 I HN 0.532 nan 8.210 nan 0.000 0.476 208 Y N 5.261 125.332 120.300 -0.383 0.000 2.356 208 Y HA 0.563 5.111 4.550 -0.003 0.000 0.334 208 Y C 0.464 176.060 175.900 -0.507 0.000 0.958 208 Y CA -0.717 57.022 58.100 -0.602 0.000 1.196 208 Y CB 1.490 39.117 38.460 -1.389 0.000 1.137 208 Y HN 0.582 nan 8.280 nan 0.000 0.485 209 A N 4.121 126.753 122.820 -0.313 0.000 2.301 209 A HA 0.618 4.936 4.320 -0.003 0.000 0.298 209 A C -0.742 176.570 177.584 -0.453 0.000 1.185 209 A CA -0.602 51.024 52.037 -0.686 0.000 0.830 209 A CB 0.363 18.979 19.000 -0.641 0.000 1.112 209 A HN 0.683 nan 8.150 nan 0.000 0.508 210 L N 2.025 122.970 121.223 -0.464 0.000 2.439 210 L HA 0.154 4.493 4.340 -0.003 0.000 0.269 210 L C 1.027 177.728 176.870 -0.282 0.000 1.179 210 L CA 0.601 55.295 54.840 -0.244 0.000 0.828 210 L CB 0.189 42.148 42.059 -0.167 0.000 1.106 210 L HN 0.780 nan 8.230 nan 0.000 0.467 211 E N 1.769 121.848 120.200 -0.202 0.000 2.425 211 E HA -0.058 4.290 4.350 -0.003 0.000 0.258 211 E C 0.661 177.148 176.600 -0.188 0.000 1.151 211 E CA -0.242 56.023 56.400 -0.225 0.000 0.958 211 E CB 0.360 29.976 29.700 -0.139 0.000 0.968 211 E HN 0.465 nan 8.360 nan 0.000 0.451 212 H N 1.059 120.087 119.070 -0.070 0.000 2.421 212 H HA -0.146 4.408 4.556 -0.003 0.000 0.298 212 H C 1.796 177.103 175.328 -0.035 0.000 1.087 212 H CA 1.162 57.180 56.048 -0.050 0.000 1.330 212 H CB -0.286 29.457 29.762 -0.032 0.000 1.388 212 H HN 0.710 nan 8.280 nan 0.000 0.526 213 S N 0.280 116.023 115.700 0.072 0.000 4.135 213 S HA -0.327 4.141 4.470 -0.003 0.000 0.538 213 S C 1.727 176.363 174.600 0.060 0.000 1.522 213 S CA 2.909 61.129 58.200 0.033 0.000 3.869 213 S CB -1.472 61.724 63.200 -0.007 0.000 1.628 213 S HN 0.387 nan 8.310 nan 0.000 0.492 214 V N -0.093 119.856 119.914 0.059 0.000 3.444 214 V HA 0.435 4.553 4.120 -0.003 0.000 0.308 214 V C 0.546 176.710 176.094 0.116 0.000 1.371 214 V CA -0.038 62.321 62.300 0.098 0.000 1.141 214 V CB -1.216 30.672 31.823 0.109 0.000 1.037 214 V HN 0.592 nan 8.190 nan 0.000 0.433 215 N N 0.935 119.686 118.700 0.085 0.000 2.413 215 N HA 0.467 5.205 4.740 -0.003 0.000 0.266 215 N C -0.601 174.963 175.510 0.089 0.000 1.238 215 N CA -0.537 52.562 53.050 0.083 0.000 0.972 215 N CB 1.723 40.248 38.487 0.064 0.000 1.210 215 N HN 0.280 nan 8.380 nan 0.000 0.547 216 L N 0.587 121.863 121.223 0.088 0.000 2.371 216 L HA 0.125 4.463 4.340 -0.003 0.000 0.272 216 L C 0.204 177.101 176.870 0.046 0.000 1.124 216 L CA 0.077 54.955 54.840 0.063 0.000 0.816 216 L CB 0.302 42.419 42.059 0.097 0.000 1.129 216 L HN 0.419 nan 8.230 nan 0.000 0.448 217 E N 3.903 124.073 120.200 -0.051 0.000 1.814 217 E HA 0.226 4.574 4.350 -0.003 0.000 0.264 217 E C 0.138 176.745 176.600 0.011 0.000 1.179 217 E CA -0.227 56.114 56.400 -0.098 0.000 0.972 217 E CB 0.177 29.659 29.700 -0.364 0.000 1.077 217 E HN 0.838 nan 8.360 nan 0.000 0.417 218 G N 2.371 111.224 108.800 0.088 0.000 2.353 218 G HA2 -0.027 3.931 3.960 -0.003 0.000 0.239 218 G HA3 -0.027 3.931 3.960 -0.003 0.000 0.239 218 G C 0.786 175.713 174.900 0.046 0.000 1.295 218 G CA -0.304 44.844 45.100 0.080 0.000 0.884 218 G HN 0.576 nan 8.290 nan 0.000 0.537 219 I N 1.412 121.976 120.570 -0.010 0.000 2.617 219 I HA -0.107 4.061 4.170 -0.003 0.000 0.256 219 I C 2.688 178.803 176.117 -0.003 0.000 1.167 219 I CA 0.971 62.222 61.300 -0.081 0.000 1.469 219 I CB -0.007 37.837 38.000 -0.260 0.000 1.098 219 I HN 0.494 nan 8.210 nan 0.000 0.436 220 T N 0.300 114.892 114.554 0.064 0.000 2.857 220 T HA -0.146 4.202 4.350 -0.003 0.000 0.266 220 T C 1.984 176.702 174.700 0.030 0.000 1.048 220 T CA 0.920 63.032 62.100 0.019 0.000 1.139 220 T CB -0.229 68.606 68.868 -0.054 0.000 0.874 220 T HN 0.307 nan 8.240 nan 0.000 0.455 221 R N 1.286 121.870 120.500 0.141 0.000 2.083 221 R HA -0.179 4.159 4.340 -0.003 0.000 0.237 221 R C 2.168 178.624 176.300 0.260 0.000 1.137 221 R CA 2.223 58.514 56.100 0.319 0.000 0.951 221 R CB -0.490 29.962 30.300 0.254 0.000 0.851 221 R HN 0.390 nan 8.270 nan 0.000 0.434 222 D N -0.397 120.087 120.400 0.140 0.000 2.123 222 D HA -0.125 4.513 4.640 -0.003 0.000 0.196 222 D C 1.675 178.039 176.300 0.107 0.000 0.992 222 D CA 1.959 56.028 54.000 0.114 0.000 0.833 222 D CB 0.064 40.894 40.800 0.050 0.000 0.954 222 D HN 0.205 nan 8.370 nan 0.000 0.455 223 S N -0.784 114.916 115.700 -0.001 0.000 2.368 223 S HA -0.131 4.337 4.470 -0.003 0.000 0.225 223 S C 2.190 176.859 174.600 0.115 0.000 1.030 223 S CA 0.971 59.135 58.200 -0.061 0.000 0.999 223 S CB -0.309 62.768 63.200 -0.205 0.000 0.844 223 S HN 0.184 nan 8.310 nan 0.000 0.459 224 V N 2.099 122.045 119.914 0.053 0.000 2.407 224 V HA -0.149 3.969 4.120 -0.003 0.000 0.248 224 V C 2.036 178.183 176.094 0.089 0.000 1.055 224 V CA 1.403 63.698 62.300 -0.008 0.000 1.049 224 V CB -0.724 30.977 31.823 -0.204 0.000 0.662 224 V HN 0.449 nan 8.190 nan 0.000 0.455 225 I N -0.275 120.417 120.570 0.202 0.000 2.252 225 I HA -0.224 3.944 4.170 -0.003 0.000 0.245 225 I C 2.752 178.985 176.117 0.194 0.000 1.102 225 I CA 1.630 63.066 61.300 0.227 0.000 1.385 225 I CB -0.400 37.739 38.000 0.231 0.000 1.064 225 I HN 0.228 nan 8.210 nan 0.000 0.414 226 R N 1.501 122.137 120.500 0.226 0.000 2.081 226 R HA -0.156 4.182 4.340 -0.003 0.000 0.235 226 R C 2.333 178.784 176.300 0.251 0.000 1.131 226 R CA 1.548 57.803 56.100 0.258 0.000 0.960 226 R CB -0.215 30.312 30.300 0.379 0.000 0.856 226 R HN 0.274 nan 8.270 nan 0.000 0.436 227 I N 0.911 121.618 120.570 0.228 0.000 2.179 227 I HA -0.268 3.900 4.170 -0.003 0.000 0.242 227 I C 2.623 178.862 176.117 0.204 0.000 1.088 227 I CA 1.349 62.777 61.300 0.214 0.000 1.357 227 I CB -0.442 37.634 38.000 0.126 0.000 1.051 227 I HN 0.324 nan 8.210 nan 0.000 0.409 228 A N 0.895 123.816 122.820 0.167 0.000 1.883 228 A HA -0.260 4.058 4.320 -0.003 0.000 0.217 228 A C 2.316 180.049 177.584 0.249 0.000 1.186 228 A CA 1.891 54.056 52.037 0.213 0.000 0.624 228 A CB -0.531 18.548 19.000 0.131 0.000 0.822 228 A HN 0.341 nan 8.150 nan 0.000 0.444 229 K N -0.602 119.907 120.400 0.183 0.000 2.097 229 K HA -0.137 4.181 4.320 -0.003 0.000 0.206 229 K C 1.477 178.146 176.600 0.115 0.000 1.049 229 K CA 1.372 57.741 56.287 0.138 0.000 0.933 229 K CB -0.241 32.329 32.500 0.116 0.000 0.717 229 K HN 0.394 nan 8.250 nan 0.000 0.442 230 D N 0.980 121.467 120.400 0.146 0.000 2.178 230 D HA -0.109 4.529 4.640 -0.003 0.000 0.201 230 D C 1.639 177.986 176.300 0.078 0.000 0.980 230 D CA 0.928 54.998 54.000 0.115 0.000 0.842 230 D CB -0.001 40.908 40.800 0.182 0.000 0.948 230 D HN 0.157 nan 8.370 nan 0.000 0.472 231 L N -0.658 120.631 121.223 0.110 0.000 2.610 231 L HA 0.119 4.457 4.340 -0.003 0.000 0.232 231 L C 1.544 178.342 176.870 -0.120 0.000 1.149 231 L CA 0.555 55.419 54.840 0.040 0.000 0.872 231 L CB -0.134 42.021 42.059 0.162 0.000 0.992 231 L HN 0.150 nan 8.230 nan 0.000 0.447 232 G N -1.494 107.266 108.800 -0.066 0.000 2.175 232 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.244 232 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.244 232 G C -0.013 174.792 174.900 -0.158 0.000 0.982 232 G CA -0.493 44.529 45.100 -0.130 0.000 0.641 232 G HN 0.215 nan 8.290 nan 0.000 0.527 233 Y N 1.214 121.518 120.300 0.006 0.000 2.346 233 Y HA 0.463 5.011 4.550 -0.003 0.000 0.330 233 Y C 0.959 176.847 175.900 -0.020 0.000 1.178 233 Y CA -0.122 57.974 58.100 -0.007 0.000 1.331 233 Y CB 0.726 39.185 38.460 -0.002 0.000 1.253 233 Y HN 0.293 nan 8.280 nan 0.000 0.529 234 E N 2.159 122.434 120.200 0.125 0.000 2.289 234 E HA 0.422 4.771 4.350 -0.003 0.000 0.278 234 E C -1.584 174.995 176.600 -0.035 0.000 1.032 234 E CA -0.388 56.024 56.400 0.021 0.000 0.854 234 E CB 0.711 30.399 29.700 -0.021 0.000 1.046 234 E HN 0.427 nan 8.360 nan 0.000 0.409 235 V N 5.128 125.012 119.914 -0.049 0.000 2.444 235 V HA 0.254 4.372 4.120 -0.003 0.000 0.294 235 V C -0.435 175.573 176.094 -0.143 0.000 1.022 235 V CA -0.704 61.538 62.300 -0.096 0.000 0.850 235 V CB 1.582 33.411 31.823 0.011 0.000 0.992 235 V HN 0.746 nan 8.190 nan 0.000 0.426 236 Q N 2.767 122.407 119.800 -0.266 0.000 2.342 236 Q HA 0.663 5.001 4.340 -0.003 0.000 0.267 236 Q C -1.285 174.643 176.000 -0.119 0.000 1.038 236 Q CA -0.756 54.942 55.803 -0.175 0.000 0.832 236 Q CB 3.042 31.671 28.738 -0.182 0.000 1.323 236 Q HN 0.572 nan 8.270 nan 0.000 0.448 237 V N 3.464 123.332 119.914 -0.076 0.000 2.350 237 V HA 0.479 4.597 4.120 -0.003 0.000 0.276 237 V C -0.036 176.027 176.094 -0.051 0.000 1.028 237 V CA -0.437 61.799 62.300 -0.106 0.000 0.860 237 V CB 1.026 32.766 31.823 -0.138 0.000 0.990 237 V HN 0.607 nan 8.190 nan 0.000 0.453 238 V N 2.750 122.643 119.914 -0.035 0.000 3.182 238 V HA 0.725 4.843 4.120 -0.003 0.000 0.308 238 V C -0.526 175.550 176.094 -0.029 0.000 1.240 238 V CA -1.365 60.935 62.300 -0.000 0.000 1.063 238 V CB 2.130 34.007 31.823 0.089 0.000 1.076 238 V HN 0.779 nan 8.190 nan 0.000 0.446 239 R N 0.921 121.388 120.500 -0.055 0.000 2.457 239 R HA 0.847 5.185 4.340 -0.003 0.000 0.284 239 R C -0.375 175.927 176.300 0.003 0.000 1.024 239 R CA 0.389 56.422 56.100 -0.111 0.000 1.025 239 R CB 1.413 31.528 30.300 -0.309 0.000 1.063 239 R HN 1.423 nan 8.270 nan 0.000 0.493 240 A N 1.843 124.695 122.820 0.054 0.000 2.498 240 A HA 0.527 4.846 4.320 -0.003 0.000 0.298 240 A C -0.781 176.841 177.584 0.064 0.000 1.075 240 A CA -0.727 51.339 52.037 0.048 0.000 0.714 240 A CB 1.709 20.719 19.000 0.015 0.000 1.299 240 A HN 0.823 nan 8.150 nan 0.000 0.407 241 T N -1.602 112.903 114.554 -0.080 0.000 2.952 241 T HA 0.459 4.808 4.350 -0.003 0.000 0.286 241 T C 1.224 175.721 174.700 -0.339 0.000 1.024 241 T CA -0.233 61.762 62.100 -0.175 0.000 1.029 241 T CB 1.252 69.997 68.868 -0.204 0.000 1.094 241 T HN 0.877 nan 8.240 nan 0.000 0.515 242 R N 1.061 121.323 120.500 -0.397 0.000 2.105 242 R HA -0.127 4.211 4.340 -0.003 0.000 0.239 242 R C 1.051 176.737 176.300 -1.024 0.000 1.135 242 R CA 1.982 57.699 56.100 -0.638 0.000 0.967 242 R CB -0.948 29.007 30.300 -0.575 0.000 0.861 242 R HN 0.763 nan 8.270 nan 0.000 0.442 243 D N 0.548 120.527 120.400 -0.702 0.000 2.347 243 D HA -0.133 4.505 4.640 -0.003 0.000 0.215 243 D C 1.595 177.695 176.300 -0.333 0.000 0.976 243 D CA 0.636 54.338 54.000 -0.496 0.000 0.884 243 D CB -0.242 40.477 40.800 -0.135 0.000 0.915 243 D HN 0.448 nan 8.370 nan 0.000 0.526 244 Q N -0.089 119.464 119.800 -0.412 0.000 2.172 244 Q HA 0.088 4.426 4.340 -0.003 0.000 0.200 244 Q C 2.339 177.978 176.000 -0.602 0.000 0.964 244 Q CA 0.509 56.036 55.803 -0.460 0.000 0.855 244 Q CB 0.134 28.541 28.738 -0.552 0.000 0.918 244 Q HN 0.344 nan 8.270 nan 0.000 0.444 245 L N -0.814 120.042 121.223 -0.611 0.000 2.072 245 L HA -0.141 4.197 4.340 -0.003 0.000 0.205 245 L C 2.008 178.794 176.870 -0.140 0.000 1.079 245 L CA 1.139 55.708 54.840 -0.451 0.000 0.752 245 L CB -0.581 41.257 42.059 -0.368 0.000 0.906 245 L HN 0.326 nan 8.230 nan 0.000 0.436 246 Y N -0.248 119.956 120.300 -0.160 0.000 2.207 246 Y HA -0.238 4.310 4.550 -0.003 0.000 0.287 246 Y C 2.468 178.327 175.900 -0.068 0.000 1.156 246 Y CA 0.623 58.667 58.100 -0.093 0.000 1.182 246 Y CB -0.178 38.233 38.460 -0.082 0.000 0.979 246 Y HN 0.203 nan 8.280 nan 0.000 0.521 247 M N -0.321 119.318 119.600 0.066 0.000 2.495 247 M HA 0.184 4.662 4.480 -0.003 0.000 0.237 247 M C 0.838 177.160 176.300 0.037 0.000 1.131 247 M CA -0.287 55.036 55.300 0.038 0.000 1.032 247 M CB 0.199 32.804 32.600 0.009 0.000 1.513 247 M HN 0.047 nan 8.290 nan 0.000 0.488 248 A N 0.802 123.637 122.820 0.026 0.000 2.366 248 A HA 0.082 4.400 4.320 -0.003 0.000 0.249 248 A C 0.587 178.257 177.584 0.142 0.000 1.084 248 A CA -0.284 51.826 52.037 0.121 0.000 0.794 248 A CB 0.331 19.434 19.000 0.173 0.000 1.034 248 A HN 0.250 nan 8.150 nan 0.000 0.491 249 D N 0.099 120.606 120.400 0.178 0.000 2.194 249 D HA 0.040 4.678 4.640 -0.003 0.000 0.204 249 D C 0.282 176.672 176.300 0.149 0.000 0.964 249 D CA 1.355 55.442 54.000 0.145 0.000 0.846 249 D CB 0.284 41.170 40.800 0.143 0.000 0.962 249 D HN 0.721 nan 8.370 nan 0.000 0.490 250 E N -0.804 119.515 120.200 0.198 0.000 2.413 250 E HA 0.534 4.882 4.350 -0.003 0.000 0.277 250 E C -1.349 175.413 176.600 0.268 0.000 0.958 250 E CA -0.702 55.825 56.400 0.211 0.000 0.779 250 E CB 3.345 33.175 29.700 0.216 0.000 1.278 250 E HN -0.298 nan 8.360 nan 0.000 0.456 251 V N 2.056 122.124 119.914 0.255 0.000 2.808 251 V HA 0.610 4.728 4.120 -0.003 0.000 0.308 251 V C -1.309 174.953 176.094 0.280 0.000 1.099 251 V CA -0.846 61.585 62.300 0.219 0.000 0.920 251 V CB 1.325 33.229 31.823 0.134 0.000 1.014 251 V HN 0.660 nan 8.190 nan 0.000 0.425 252 F N 1.900 121.926 119.950 0.127 0.000 2.645 252 F HA 0.894 5.419 4.527 -0.003 0.000 0.310 252 F C -0.997 174.870 175.800 0.112 0.000 1.102 252 F CA -1.275 56.762 58.000 0.061 0.000 0.952 252 F CB 1.867 40.843 39.000 -0.040 0.000 1.326 252 F HN 0.338 nan 8.300 nan 0.000 0.456 253 M N 1.773 121.538 119.600 0.275 0.000 2.598 253 M HA 0.668 5.146 4.480 -0.003 0.000 0.317 253 M C -0.855 175.571 176.300 0.209 0.000 1.179 253 M CA -0.724 54.695 55.300 0.198 0.000 0.936 253 M CB 2.743 35.424 32.600 0.135 0.000 1.713 253 M HN 0.851 nan 8.290 nan 0.000 0.460 254 T N -1.034 113.633 114.554 0.188 0.000 2.900 254 T HA 0.948 5.296 4.350 -0.003 0.000 0.295 254 T C -0.440 174.317 174.700 0.095 0.000 1.044 254 T CA -0.769 61.390 62.100 0.098 0.000 0.995 254 T CB 2.160 71.101 68.868 0.121 0.000 1.072 254 T HN 1.015 nan 8.240 nan 0.000 0.473 255 G N 0.310 109.136 108.800 0.042 0.000 2.489 255 G HA2 0.450 4.408 3.960 -0.003 0.000 0.291 255 G HA3 0.450 4.408 3.960 -0.003 0.000 0.291 255 G C 0.260 175.218 174.900 0.097 0.000 1.487 255 G CA -0.228 44.934 45.100 0.104 0.000 0.795 255 G HN 0.614 nan 8.290 nan 0.000 0.513 256 T N 0.903 115.560 114.554 0.172 0.000 2.720 256 T HA -0.045 4.303 4.350 -0.003 0.000 0.268 256 T C 2.673 177.440 174.700 0.112 0.000 1.037 256 T CA 2.738 64.945 62.100 0.178 0.000 1.144 256 T CB -0.215 68.782 68.868 0.214 0.000 0.864 256 T HN 0.900 nan 8.240 nan 0.000 0.444 257 A N 0.967 123.895 122.820 0.179 0.000 1.903 257 A HA 0.456 4.774 4.320 -0.003 0.000 0.213 257 A C 2.482 180.192 177.584 0.211 0.000 1.185 257 A CA 1.246 53.402 52.037 0.200 0.000 0.628 257 A CB -0.761 18.439 19.000 0.332 0.000 0.830 257 A HN 0.469 nan 8.150 nan 0.000 0.446 258 A N -1.134 121.786 122.820 0.167 0.000 2.167 258 A HA 0.227 4.545 4.320 -0.003 0.000 0.214 258 A C 0.901 178.525 177.584 0.067 0.000 1.151 258 A CA 1.183 53.302 52.037 0.135 0.000 0.735 258 A CB -0.349 18.721 19.000 0.117 0.000 0.802 258 A HN 0.611 nan 8.150 nan 0.000 0.467 259 E N -2.302 117.903 120.200 0.009 0.000 3.304 259 E HA -0.248 4.100 4.350 -0.003 0.000 0.365 259 E C -0.504 175.941 176.600 -0.257 0.000 1.512 259 E CA 1.507 57.826 56.400 -0.135 0.000 1.642 259 E CB -1.121 28.602 29.700 0.037 0.000 1.738 259 E HN 0.260 nan 8.360 nan 0.000 0.483 260 V N 1.417 121.190 119.914 -0.235 0.000 2.326 260 V HA 0.326 4.444 4.120 -0.003 0.000 0.281 260 V C -0.368 175.682 176.094 -0.073 0.000 1.015 260 V CA -0.209 61.970 62.300 -0.201 0.000 0.823 260 V CB 1.509 33.130 31.823 -0.337 0.000 1.009 260 V HN 0.423 nan 8.190 nan 0.000 0.436 261 T N 8.043 122.612 114.554 0.025 0.000 2.772 261 T HA 0.407 4.755 4.350 -0.003 0.000 0.288 261 T C -2.620 172.145 174.700 0.108 0.000 0.994 261 T CA -1.263 60.873 62.100 0.060 0.000 0.951 261 T CB 1.740 70.657 68.868 0.082 0.000 0.933 261 T HN 0.338 nan 8.240 nan 0.000 0.447 262 P HA 0.239 nan 4.420 nan 0.000 0.271 262 P C -0.890 176.479 177.300 0.116 0.000 1.218 262 P CA -0.424 62.742 63.100 0.110 0.000 0.780 262 P CB 0.606 32.334 31.700 0.047 0.000 0.901 263 V N 2.663 122.661 119.914 0.139 0.000 2.357 263 V HA 0.133 4.251 4.120 -0.003 0.000 0.284 263 V C 1.164 177.311 176.094 0.089 0.000 1.018 263 V CA 0.158 62.519 62.300 0.100 0.000 0.841 263 V CB 1.064 32.945 31.823 0.097 0.000 0.991 263 V HN 0.666 nan 8.190 nan 0.000 0.437 264 S N 3.633 119.374 115.700 0.069 0.000 2.503 264 S HA 0.355 4.823 4.470 -0.003 0.000 0.215 264 S C 0.306 174.940 174.600 0.057 0.000 1.003 264 S CA -0.027 58.212 58.200 0.065 0.000 0.910 264 S CB 0.310 63.547 63.200 0.062 0.000 0.790 264 S HN 0.643 nan 8.310 nan 0.000 0.514 265 M N 0.831 120.454 119.600 0.039 0.000 2.414 265 M HA 0.539 5.017 4.480 -0.003 0.000 0.287 265 M C -2.542 173.732 176.300 -0.043 0.000 1.181 265 M CA -0.636 54.673 55.300 0.015 0.000 0.933 265 M CB 1.884 34.508 32.600 0.040 0.000 1.732 265 M HN 0.122 nan 8.290 nan 0.000 0.486 266 I N 3.941 124.480 120.570 -0.052 0.000 2.499 266 I HA 0.326 4.495 4.170 -0.003 0.000 0.288 266 I C -0.725 175.291 176.117 -0.169 0.000 1.048 266 I CA -0.538 60.719 61.300 -0.072 0.000 1.062 266 I CB 2.043 40.105 38.000 0.105 0.000 1.238 266 I HN 0.781 nan 8.210 nan 0.000 0.426 267 D N 5.368 125.542 120.400 -0.376 0.000 2.689 267 D HA -0.239 4.399 4.640 -0.003 0.000 0.237 267 D C -0.029 176.037 176.300 -0.389 0.000 1.148 267 D CA 1.216 54.928 54.000 -0.481 0.000 0.656 267 D CB -0.857 39.847 40.800 -0.159 0.000 1.050 267 D HN 0.839 nan 8.370 nan 0.000 0.426 268 W N -2.166 119.105 121.300 -0.048 0.000 3.520 268 W HA -0.326 4.333 4.660 -0.003 0.000 0.305 268 W C 0.753 177.215 176.519 -0.094 0.000 1.150 268 W CA 0.127 57.437 57.345 -0.058 0.000 0.656 268 W CB -1.966 27.463 29.460 -0.053 0.000 2.198 268 W HN 0.134 nan 8.180 nan 0.000 1.417 269 R N 1.562 122.041 120.500 -0.035 0.000 2.265 269 R HA 0.290 4.629 4.340 -0.003 0.000 0.328 269 R C -1.969 174.310 176.300 -0.035 0.000 0.969 269 R CA -1.860 54.178 56.100 -0.103 0.000 0.832 269 R CB 0.819 30.896 30.300 -0.373 0.000 1.139 269 R HN -0.258 nan 8.270 nan 0.000 0.457 270 P HA 0.018 nan 4.420 nan 0.000 0.268 270 P C -0.398 176.925 177.300 0.038 0.000 1.205 270 P CA -0.020 63.100 63.100 0.034 0.000 0.771 270 P CB 0.839 32.563 31.700 0.040 0.000 0.858 271 I N 2.562 123.166 120.570 0.056 0.000 2.312 271 I HA 0.245 4.413 4.170 -0.003 0.000 0.291 271 I C 1.716 177.877 176.117 0.073 0.000 1.031 271 I CA 0.554 61.898 61.300 0.074 0.000 1.293 271 I CB -0.404 37.649 38.000 0.088 0.000 1.403 271 I HN 0.767 nan 8.210 nan 0.000 0.484 272 G N 7.836 116.679 108.800 0.072 0.000 2.629 272 G HA2 -0.382 3.576 3.960 -0.003 0.000 0.313 272 G HA3 -0.382 3.576 3.960 -0.003 0.000 0.313 272 G C 0.923 175.857 174.900 0.057 0.000 1.217 272 G CA 0.682 45.824 45.100 0.070 0.000 0.994 272 G HN 0.754 nan 8.290 nan 0.000 0.549 273 K N 1.833 122.266 120.400 0.056 0.000 2.486 273 K HA 0.387 4.705 4.320 -0.003 0.000 0.194 273 K C 1.763 178.390 176.600 0.046 0.000 1.033 273 K CA 1.313 57.628 56.287 0.047 0.000 1.004 273 K CB -0.055 32.472 32.500 0.045 0.000 0.798 273 K HN 2.357 nan 8.250 nan 0.000 0.495 274 G N 1.132 109.963 108.800 0.051 0.000 2.157 274 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.248 274 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.248 274 G C 0.195 175.126 174.900 0.052 0.000 0.979 274 G CA 0.529 45.660 45.100 0.052 0.000 0.650 274 G HN 0.676 nan 8.290 nan 0.000 0.529 275 T N -2.817 111.767 114.554 0.051 0.000 2.838 275 T HA 0.860 5.208 4.350 -0.003 0.000 0.292 275 T C 0.338 175.068 174.700 0.050 0.000 1.113 275 T CA 0.373 62.502 62.100 0.048 0.000 1.008 275 T CB 1.627 70.519 68.868 0.040 0.000 1.259 275 T HN 1.849 nan 8.240 nan 0.000 0.520 276 A N 0.379 123.225 122.820 0.043 0.000 2.567 276 A HA 0.551 4.869 4.320 -0.003 0.000 0.240 276 A C 0.946 178.549 177.584 0.032 0.000 1.053 276 A CA 0.238 52.298 52.037 0.038 0.000 0.755 276 A CB -0.876 18.138 19.000 0.023 0.000 0.978 276 A HN 1.322 nan 8.150 nan 0.000 0.507 277 G N 1.811 110.632 108.800 0.034 0.000 2.528 277 G HA2 0.515 4.473 3.960 -0.003 0.000 0.289 277 G HA3 0.515 4.473 3.960 -0.003 0.000 0.289 277 G C -1.083 173.816 174.900 -0.002 0.000 1.192 277 G CA -0.845 44.273 45.100 0.031 0.000 0.921 277 G HN 0.496 nan 8.290 nan 0.000 0.512 278 P HA -0.114 nan 4.420 nan 0.000 0.216 278 P C 1.944 179.221 177.300 -0.040 0.000 1.153 278 P CA 0.878 63.979 63.100 0.002 0.000 0.848 278 P CB 0.140 31.862 31.700 0.037 0.000 0.787 279 V N 1.186 121.055 119.914 -0.075 0.000 2.295 279 V HA -0.214 3.904 4.120 -0.003 0.000 0.246 279 V C 2.966 178.844 176.094 -0.360 0.000 1.049 279 V CA 2.317 64.482 62.300 -0.225 0.000 1.024 279 V CB -1.833 29.808 31.823 -0.303 0.000 0.648 279 V HN 0.102 nan 8.190 nan 0.000 0.447 280 A N -0.208 122.387 122.820 -0.375 0.000 1.940 280 A HA -0.172 4.146 4.320 -0.003 0.000 0.219 280 A C 2.229 179.577 177.584 -0.395 0.000 1.176 280 A CA 1.876 53.540 52.037 -0.622 0.000 0.631 280 A CB -0.582 18.191 19.000 -0.378 0.000 0.814 280 A HN 0.516 nan 8.150 nan 0.000 0.446 281 L N -1.317 119.782 121.223 -0.207 0.000 2.093 281 L HA -0.165 4.173 4.340 -0.003 0.000 0.208 281 L C 2.886 179.691 176.870 -0.109 0.000 1.085 281 L CA 1.257 56.022 54.840 -0.124 0.000 0.755 281 L CB -0.448 41.575 42.059 -0.059 0.000 0.904 281 L HN 0.368 nan 8.230 nan 0.000 0.435 282 R N -0.033 120.404 120.500 -0.105 0.000 2.075 282 R HA -0.093 4.245 4.340 -0.003 0.000 0.232 282 R C 2.303 178.557 176.300 -0.076 0.000 1.126 282 R CA 1.091 57.163 56.100 -0.046 0.000 0.963 282 R CB -0.357 29.960 30.300 0.029 0.000 0.858 282 R HN 0.314 nan 8.270 nan 0.000 0.435 283 L N 0.230 121.336 121.223 -0.195 0.000 2.046 283 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 283 L C 2.827 179.600 176.870 -0.161 0.000 1.077 283 L CA 1.337 56.044 54.840 -0.221 0.000 0.747 283 L CB -0.486 41.286 42.059 -0.478 0.000 0.896 283 L HN 0.211 nan 8.230 nan 0.000 0.432 284 R N 0.482 120.862 120.500 -0.199 0.000 2.073 284 R HA -0.242 4.096 4.340 -0.003 0.000 0.234 284 R C 2.258 178.550 176.300 -0.014 0.000 1.134 284 R CA 1.930 57.965 56.100 -0.109 0.000 0.952 284 R CB -0.079 30.152 30.300 -0.116 0.000 0.850 284 R HN 0.227 nan 8.270 nan 0.000 0.433 285 E N 0.115 120.299 120.200 -0.026 0.000 2.051 285 E HA -0.131 4.217 4.350 -0.003 0.000 0.192 285 E C 1.840 178.446 176.600 0.010 0.000 0.991 285 E CA 1.764 58.161 56.400 -0.005 0.000 0.799 285 E CB -0.216 29.483 29.700 -0.002 0.000 0.748 285 E HN 0.206 nan 8.360 nan 0.000 0.449 286 V N 0.416 120.350 119.914 0.033 0.000 2.427 286 V HA -0.227 3.891 4.120 -0.003 0.000 0.248 286 V C 2.148 178.274 176.094 0.053 0.000 1.051 286 V CA 1.995 64.339 62.300 0.073 0.000 1.048 286 V CB -0.775 31.122 31.823 0.123 0.000 0.666 286 V HN 0.404 nan 8.190 nan 0.000 0.456 287 Y N 0.477 120.715 120.300 -0.104 0.000 2.145 287 Y HA -0.207 4.341 4.550 -0.003 0.000 0.286 287 Y C 2.230 177.969 175.900 -0.268 0.000 1.145 287 Y CA 1.697 59.681 58.100 -0.193 0.000 1.148 287 Y CB -0.113 38.206 38.460 -0.236 0.000 0.981 287 Y HN 0.138 nan 8.280 nan 0.000 0.507 288 L N -0.040 121.073 121.223 -0.184 0.000 2.141 288 L HA -0.179 4.159 4.340 -0.003 0.000 0.209 288 L C 2.242 178.940 176.870 -0.285 0.000 1.094 288 L CA 1.465 56.120 54.840 -0.307 0.000 0.763 288 L CB -0.476 41.516 42.059 -0.112 0.000 0.908 288 L HN 0.309 nan 8.230 nan 0.000 0.437 289 E N 0.143 120.255 120.200 -0.147 0.000 2.106 289 E HA -0.168 4.181 4.350 -0.003 0.000 0.192 289 E C 2.324 178.877 176.600 -0.078 0.000 0.984 289 E CA 1.010 57.365 56.400 -0.075 0.000 0.806 289 E CB -0.074 29.626 29.700 0.000 0.000 0.750 289 E HN 0.489 nan 8.360 nan 0.000 0.458 290 A N 1.212 123.975 122.820 -0.096 0.000 1.855 290 A HA -0.147 4.171 4.320 -0.003 0.000 0.215 290 A C 2.519 180.020 177.584 -0.138 0.000 1.191 290 A CA 1.610 53.652 52.037 0.008 0.000 0.613 290 A CB -0.903 18.143 19.000 0.078 0.000 0.829 290 A HN 0.242 nan 8.150 nan 0.000 0.442 291 V N -1.686 117.877 119.914 -0.585 0.000 2.913 291 V HA -0.089 4.029 4.120 -0.003 0.000 0.260 291 V C 1.822 177.650 176.094 -0.443 0.000 1.098 291 V CA 2.180 64.036 62.300 -0.742 0.000 1.121 291 V CB -1.669 29.133 31.823 -1.702 0.000 0.714 291 V HN 0.671 nan 8.190 nan 0.000 0.487 292 T N -2.811 111.553 114.554 -0.316 0.000 3.206 292 T HA 0.485 4.833 4.350 -0.003 0.000 0.253 292 T C 1.461 176.167 174.700 0.009 0.000 1.042 292 T CA 0.432 62.464 62.100 -0.113 0.000 0.931 292 T CB -0.110 68.705 68.868 -0.089 0.000 1.029 292 T HN 1.575 nan 8.240 nan 0.000 0.564 293 G N 2.217 111.036 108.800 0.032 0.000 2.198 293 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.260 293 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.260 293 G C 0.672 175.629 174.900 0.095 0.000 1.025 293 G CA 0.189 45.367 45.100 0.131 0.000 0.769 293 G HN 0.588 nan 8.290 nan 0.000 0.507 294 R N -0.815 119.716 120.500 0.050 0.000 2.432 294 R HA 0.173 4.511 4.340 -0.003 0.000 0.260 294 R C 0.404 176.722 176.300 0.030 0.000 0.935 294 R CA -0.222 55.899 56.100 0.034 0.000 1.080 294 R CB 0.404 30.714 30.300 0.016 0.000 1.155 294 R HN 0.104 nan 8.270 nan 0.000 0.531 295 R N 0.364 120.895 120.500 0.051 0.000 2.412 295 R HA 0.222 4.560 4.340 -0.003 0.000 0.304 295 R C -2.341 173.934 176.300 -0.042 0.000 1.066 295 R CA -2.158 53.951 56.100 0.015 0.000 0.923 295 R CB 1.412 31.795 30.300 0.138 0.000 1.156 295 R HN -0.109 nan 8.270 nan 0.000 0.513 296 P HA -0.226 nan 4.420 nan 0.000 0.216 296 P C 1.180 178.377 177.300 -0.171 0.000 1.150 296 P CA 1.206 64.253 63.100 -0.089 0.000 0.843 296 P CB 0.379 32.029 31.700 -0.084 0.000 0.787 297 E N -0.808 119.197 120.200 -0.324 0.000 2.338 297 E HA -0.193 4.155 4.350 -0.003 0.000 0.197 297 E C 0.756 177.005 176.600 -0.586 0.000 1.007 297 E CA 1.325 57.432 56.400 -0.488 0.000 0.849 297 E CB -0.926 28.370 29.700 -0.674 0.000 0.774 297 E HN 0.450 nan 8.360 nan 0.000 0.506 298 Y N 0.279 120.427 120.300 -0.252 0.000 2.584 298 Y HA 0.220 4.767 4.550 -0.003 0.000 0.254 298 Y C 1.744 177.519 175.900 -0.209 0.000 1.177 298 Y CA -0.601 57.237 58.100 -0.437 0.000 1.216 298 Y CB 0.696 38.948 38.460 -0.346 0.000 1.172 298 Y HN -0.100 nan 8.280 nan 0.000 0.529 299 E N 0.582 120.784 120.200 0.004 0.000 2.160 299 E HA -0.158 4.190 4.350 -0.003 0.000 0.195 299 E C 2.274 178.918 176.600 0.074 0.000 0.991 299 E CA 1.036 57.487 56.400 0.084 0.000 0.810 299 E CB -0.323 29.425 29.700 0.080 0.000 0.742 299 E HN 0.644 nan 8.360 nan 0.000 0.466 300 G N -0.067 108.721 108.800 -0.020 0.000 2.479 300 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.220 300 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.220 300 G C 0.951 175.908 174.900 0.096 0.000 1.115 300 G CA 0.319 45.419 45.100 -0.000 0.000 0.757 300 G HN 0.242 nan 8.290 nan 0.000 0.560 301 W N -0.202 121.081 121.300 -0.028 0.000 2.800 301 W HA 0.393 5.050 4.660 -0.004 0.000 0.249 301 W C 0.105 176.488 176.519 -0.227 0.000 1.294 301 W CA -0.454 56.772 57.345 -0.198 0.000 1.402 301 W CB -0.409 28.891 29.460 -0.266 0.000 1.126 301 W HN -0.028 nan 8.180 nan 0.000 0.652 302 L N -0.001 121.280 121.223 0.098 0.000 2.334 302 L HA 0.365 4.703 4.340 -0.003 0.000 0.275 302 L C 0.430 177.224 176.870 -0.127 0.000 1.036 302 L CA 0.073 54.871 54.840 -0.071 0.000 0.807 302 L CB 1.499 43.416 42.059 -0.236 0.000 1.231 302 L HN -0.434 nan 8.230 nan 0.000 0.438 303 T N 2.021 116.469 114.554 -0.177 0.000 2.864 303 T HA 0.414 4.762 4.350 -0.003 0.000 0.310 303 T C -0.731 173.891 174.700 -0.130 0.000 1.040 303 T CA -0.329 61.720 62.100 -0.084 0.000 0.977 303 T CB -0.057 68.785 68.868 -0.042 0.000 0.976 303 T HN 0.109 nan 8.240 nan 0.000 0.459 304 Y N 1.906 122.227 120.300 0.035 0.000 2.402 304 Y HA 0.137 4.685 4.550 -0.004 0.000 0.333 304 Y C 1.632 177.544 175.900 0.020 0.000 1.076 304 Y CA -0.481 57.638 58.100 0.032 0.000 1.299 304 Y CB 0.570 39.047 38.460 0.029 0.000 1.197 304 Y HN 0.387 nan 8.280 nan 0.000 0.517 305 V N 2.548 122.547 119.914 0.141 0.000 2.548 305 V HA -0.188 3.930 4.120 -0.003 0.000 0.249 305 V C 0.774 176.918 176.094 0.083 0.000 1.055 305 V CA 1.121 63.470 62.300 0.081 0.000 1.065 305 V CB -0.681 31.174 31.823 0.052 0.000 0.681 305 V HN 0.764 nan 8.190 nan 0.000 0.462 306 N N 0.000 118.766 118.700 0.110 0.000 1.763 306 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 306 N CA 0.000 53.092 53.050 0.069 0.000 0.885 306 N CB 0.000 38.525 38.487 0.063 0.000 1.341 306 N HN 0.000 nan 8.380 nan 0.000 0.667