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 2ej2_1_C 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 0.000 175.910 176.000 -0.151 0.000 1.003 2 Q CA 0.000 55.734 55.803 -0.115 0.000 1.022 2 Q CB 0.000 28.690 28.738 -0.079 0.000 1.108 3 I N 1.933 122.391 120.570 -0.187 0.000 2.365 3 I HA 0.383 4.555 4.170 0.004 0.000 0.291 3 I C 0.294 176.338 176.117 -0.122 0.000 1.004 3 I CA -0.189 60.955 61.300 -0.260 0.000 1.311 3 I CB 1.286 39.028 38.000 -0.430 0.000 1.401 3 I HN 0.720 nan 8.210 nan 0.000 0.491 4 K N 5.028 125.387 120.400 -0.069 0.000 2.222 4 K HA 0.592 4.914 4.320 0.004 0.000 0.243 4 K C 0.578 177.306 176.600 0.213 0.000 1.160 4 K CA 0.220 56.547 56.287 0.066 0.000 1.090 4 K CB 0.342 32.890 32.500 0.080 0.000 1.694 4 K HN 0.857 nan 8.250 nan 0.000 0.361 5 A N 0.584 123.535 122.820 0.218 0.000 1.943 5 A HA 0.539 4.861 4.320 0.004 0.000 0.213 5 A C 1.805 179.594 177.584 0.342 0.000 1.181 5 A CA 1.620 53.880 52.037 0.370 0.000 0.653 5 A CB -0.465 18.730 19.000 0.327 0.000 0.833 5 A HN 1.985 nan 8.150 nan 0.000 0.451 6 G N -0.743 108.183 108.800 0.210 0.000 2.509 6 G HA2 -0.214 3.749 3.960 0.004 0.000 0.256 6 G HA3 -0.214 3.749 3.960 0.004 0.000 0.256 6 G C -0.051 174.942 174.900 0.155 0.000 1.152 6 G CA -0.091 45.096 45.100 0.145 0.000 0.951 6 G HN 0.732 nan 8.290 nan 0.000 0.559 7 L N 1.114 122.424 121.223 0.145 0.000 2.410 7 L HA 0.550 4.892 4.340 0.004 0.000 0.273 7 L C 0.477 177.581 176.870 0.391 0.000 1.152 7 L CA -0.049 54.932 54.840 0.234 0.000 0.855 7 L CB 0.573 42.728 42.059 0.161 0.000 1.129 7 L HN 0.395 nan 8.230 nan 0.000 0.463 8 I N 1.741 122.531 120.570 0.366 0.000 2.509 8 I HA 0.192 4.364 4.170 0.004 0.000 0.293 8 I C -0.788 175.368 176.117 0.064 0.000 1.020 8 I CA -0.564 60.901 61.300 0.276 0.000 1.088 8 I CB 2.178 40.286 38.000 0.181 0.000 1.267 8 I HN 0.602 nan 8.210 nan 0.000 0.430 9 W N 8.222 129.254 121.300 -0.447 0.000 2.419 9 W HA 0.332 4.994 4.660 0.004 0.000 0.312 9 W C -0.772 175.537 176.519 -0.351 0.000 1.323 9 W CA -0.347 56.476 57.345 -0.869 0.000 1.293 9 W CB 0.652 29.512 29.460 -1.000 0.000 1.324 9 W HN 0.237 nan 8.180 nan 0.000 0.512 10 M N 7.647 126.848 119.600 -0.666 0.000 2.023 10 M HA 0.103 4.585 4.480 0.004 0.000 0.325 10 M C 0.073 175.885 176.300 -0.814 0.000 0.963 10 M CA -0.277 54.731 55.300 -0.487 0.000 0.928 10 M CB 0.673 33.159 32.600 -0.191 0.000 1.429 10 M HN 0.540 nan 8.290 nan 0.000 0.404 11 N N 2.667 120.756 118.700 -1.019 0.000 2.714 11 N HA -0.212 4.530 4.740 0.004 0.000 0.252 11 N C 0.856 175.902 175.510 -0.772 0.000 1.014 11 N CA 1.286 53.888 53.050 -0.748 0.000 0.735 11 N CB -0.767 37.630 38.487 -0.151 0.000 0.924 11 N HN 1.173 nan 8.380 nan 0.000 0.540 12 G N -2.339 105.378 108.800 -1.806 0.000 2.218 12 G HA2 0.049 4.012 3.960 0.004 0.000 0.216 12 G HA3 0.049 4.012 3.960 0.004 0.000 0.216 12 G C -0.060 174.574 174.900 -0.444 0.000 0.994 12 G CA 0.317 45.072 45.100 -0.576 0.000 0.637 12 G HN 1.262 nan 8.290 nan 0.000 0.505 13 A N -0.564 121.804 122.820 -0.754 0.000 2.520 13 A HA 0.782 5.104 4.320 0.004 0.000 0.298 13 A C -0.752 176.635 177.584 -0.329 0.000 1.051 13 A CA -0.685 51.175 52.037 -0.295 0.000 0.690 13 A CB 0.963 19.899 19.000 -0.108 0.000 1.281 13 A HN 0.706 nan 8.150 nan 0.000 0.402 14 F N 1.045 120.987 119.950 -0.014 0.000 2.429 14 F HA 0.485 5.014 4.527 0.004 0.000 0.348 14 F C 0.833 176.639 175.800 0.011 0.000 1.109 14 F CA 0.510 58.535 58.000 0.041 0.000 1.232 14 F CB 1.685 40.745 39.000 0.100 0.000 1.157 14 F HN 0.572 nan 8.300 nan 0.000 0.564 15 V N 0.752 120.776 119.914 0.184 0.000 3.114 15 V HA 0.657 4.779 4.120 0.004 0.000 0.308 15 V C -2.997 173.173 176.094 0.126 0.000 1.168 15 V CA -3.047 59.322 62.300 0.114 0.000 1.015 15 V CB 1.869 33.720 31.823 0.047 0.000 1.050 15 V HN 0.408 nan 8.190 nan 0.000 0.433 16 P HA 0.143 nan 4.420 nan 0.000 0.268 16 P C 0.618 177.965 177.300 0.078 0.000 1.208 16 P CA 0.197 63.345 63.100 0.080 0.000 0.777 16 P CB 0.532 32.264 31.700 0.054 0.000 0.875 17 Q N 2.212 122.061 119.800 0.081 0.000 2.077 17 Q HA -0.281 4.062 4.340 0.004 0.000 0.206 17 Q C 1.671 177.697 176.000 0.044 0.000 0.989 17 Q CA 2.188 58.035 55.803 0.074 0.000 0.853 17 Q CB -0.150 28.632 28.738 0.073 0.000 0.907 17 Q HN 0.578 nan 8.270 nan 0.000 0.418 18 E N -0.413 119.807 120.200 0.034 0.000 2.331 18 E HA -0.216 4.136 4.350 0.004 0.000 0.199 18 E C 1.134 177.746 176.600 0.021 0.000 1.008 18 E CA 1.447 57.858 56.400 0.020 0.000 0.843 18 E CB -0.069 29.641 29.700 0.016 0.000 0.761 18 E HN 0.511 nan 8.360 nan 0.000 0.507 19 E N 0.543 120.761 120.200 0.030 0.000 2.452 19 E HA 0.158 4.511 4.350 0.004 0.000 0.197 19 E C 0.288 176.908 176.600 0.034 0.000 1.022 19 E CA 0.211 56.629 56.400 0.030 0.000 0.890 19 E CB 0.545 30.264 29.700 0.031 0.000 0.918 19 E HN 0.298 nan 8.360 nan 0.000 0.496 20 A N 2.360 125.204 122.820 0.039 0.000 2.906 20 A HA 0.142 4.464 4.320 0.004 0.000 0.289 20 A C -0.162 177.438 177.584 0.025 0.000 1.675 20 A CA 0.240 52.304 52.037 0.045 0.000 1.372 20 A CB -0.328 18.706 19.000 0.057 0.000 1.091 20 A HN -0.029 nan 8.150 nan 0.000 0.579 21 K N 0.026 120.449 120.400 0.038 0.000 2.444 21 K HA 0.726 5.048 4.320 0.004 0.000 0.252 21 K C -0.690 175.954 176.600 0.072 0.000 0.993 21 K CA -0.618 55.682 56.287 0.021 0.000 0.847 21 K CB 2.356 34.864 32.500 0.014 0.000 1.340 21 K HN 0.389 nan 8.250 nan 0.000 0.446 22 T N -0.610 113.978 114.554 0.057 0.000 2.896 22 T HA 0.238 4.590 4.350 0.004 0.000 0.297 22 T C -0.868 173.894 174.700 0.103 0.000 1.108 22 T CA -0.488 61.702 62.100 0.150 0.000 1.004 22 T CB 1.601 70.621 68.868 0.253 0.000 1.159 22 T HN 0.518 nan 8.240 nan 0.000 0.499 23 S N 1.117 116.898 115.700 0.136 0.000 2.558 23 S HA 0.053 4.525 4.470 0.004 0.000 0.288 23 S C 1.693 176.352 174.600 0.099 0.000 1.318 23 S CA 0.072 58.332 58.200 0.101 0.000 1.056 23 S CB 0.215 63.477 63.200 0.103 0.000 0.853 23 S HN 0.897 nan 8.310 nan 0.000 0.505 24 V N 4.256 124.216 119.914 0.077 0.000 3.510 24 V HA 0.161 4.283 4.120 0.004 0.000 0.270 24 V C 1.209 177.423 176.094 0.200 0.000 1.201 24 V CA 1.064 63.415 62.300 0.086 0.000 1.166 24 V CB -0.934 30.916 31.823 0.044 0.000 0.825 24 V HN 0.797 nan 8.190 nan 0.000 0.484 25 L N 0.444 121.754 121.223 0.144 0.000 2.628 25 L HA 0.297 4.639 4.340 0.004 0.000 0.229 25 L C 0.970 177.852 176.870 0.020 0.000 1.137 25 L CA -0.113 54.765 54.840 0.063 0.000 0.909 25 L CB -0.020 42.047 42.059 0.012 0.000 1.137 25 L HN 0.213 nan 8.230 nan 0.000 0.470 26 S N -0.434 115.357 115.700 0.151 0.000 2.537 26 S HA -0.046 4.426 4.470 0.004 0.000 0.286 26 S C 1.315 176.044 174.600 0.214 0.000 1.299 26 S CA -0.244 58.091 58.200 0.225 0.000 1.067 26 S CB 0.511 63.918 63.200 0.344 0.000 0.864 26 S HN 0.296 nan 8.310 nan 0.000 0.494 27 H N 3.292 122.435 119.070 0.122 0.000 2.357 27 H HA -0.217 4.342 4.556 0.004 0.000 0.296 27 H C 2.095 177.537 175.328 0.190 0.000 1.108 27 H CA 2.061 58.193 56.048 0.140 0.000 1.273 27 H CB -0.203 29.680 29.762 0.202 0.000 1.367 27 H HN 0.742 nan 8.280 nan 0.000 0.498 28 A N 0.633 123.691 122.820 0.397 0.000 2.019 28 A HA -0.111 4.211 4.320 0.004 0.000 0.219 28 A C 2.491 180.169 177.584 0.157 0.000 1.164 28 A CA 1.140 53.369 52.037 0.319 0.000 0.644 28 A CB -0.625 18.611 19.000 0.395 0.000 0.805 28 A HN 0.393 nan 8.150 nan 0.000 0.449 29 L N -1.162 120.136 121.223 0.125 0.000 2.291 29 L HA -0.047 4.295 4.340 0.004 0.000 0.214 29 L C 2.032 178.824 176.870 -0.131 0.000 1.120 29 L CA 1.588 56.429 54.840 0.002 0.000 0.799 29 L CB -0.412 41.652 42.059 0.008 0.000 0.925 29 L HN 0.543 nan 8.230 nan 0.000 0.446 30 H N -3.007 115.876 119.070 -0.311 0.000 2.557 30 H HA 0.120 4.679 4.556 0.004 0.000 0.281 30 H C 0.511 175.492 175.328 -0.579 0.000 0.990 30 H CA 0.913 56.609 56.048 -0.586 0.000 1.278 30 H CB 0.452 29.564 29.762 -1.083 0.000 1.451 30 H HN 0.357 nan 8.280 nan 0.000 0.516 31 Y N -0.388 119.929 120.300 0.028 0.000 2.682 31 Y HA 0.288 4.840 4.550 0.004 0.000 0.251 31 Y C 1.457 177.399 175.900 0.070 0.000 1.172 31 Y CA -0.020 58.076 58.100 -0.006 0.000 1.186 31 Y CB 1.298 39.663 38.460 -0.158 0.000 1.216 31 Y HN 0.197 nan 8.280 nan 0.000 0.540 32 G N 1.464 110.381 108.800 0.195 0.000 2.187 32 G HA2 -0.358 3.605 3.960 0.004 0.000 0.261 32 G HA3 -0.358 3.605 3.960 0.004 0.000 0.261 32 G C 0.396 175.433 174.900 0.229 0.000 1.000 32 G CA 0.836 46.050 45.100 0.190 0.000 0.718 32 G HN 0.422 nan 8.290 nan 0.000 0.519 33 T N -0.756 113.974 114.554 0.294 0.000 4.313 33 T HA 0.595 4.947 4.350 0.004 0.000 0.272 33 T C 0.457 175.320 174.700 0.271 0.000 1.298 33 T CA 0.458 62.733 62.100 0.292 0.000 1.124 33 T CB 0.339 69.458 68.868 0.418 0.000 1.352 33 T HN 1.483 nan 8.240 nan 0.000 1.013 34 S N 0.458 116.309 115.700 0.251 0.000 2.618 34 S HA 0.849 5.321 4.470 0.004 0.000 0.277 34 S C -0.573 174.167 174.600 0.233 0.000 1.138 34 S CA -0.695 57.675 58.200 0.283 0.000 0.844 34 S CB 1.859 65.270 63.200 0.352 0.000 1.127 34 S HN 1.070 nan 8.310 nan 0.000 0.474 35 V N -0.634 119.407 119.914 0.211 0.000 2.962 35 V HA 1.009 5.131 4.120 0.004 0.000 0.313 35 V C -0.906 175.406 176.094 0.362 0.000 1.099 35 V CA -1.047 61.322 62.300 0.115 0.000 0.971 35 V CB 0.870 32.594 31.823 -0.165 0.000 1.028 35 V HN 1.443 nan 8.190 nan 0.000 0.430 36 F N -0.153 119.969 119.950 0.286 0.000 2.715 36 F HA 0.987 5.516 4.527 0.004 0.000 0.318 36 F C -0.875 175.127 175.800 0.336 0.000 1.141 36 F CA -0.749 57.489 58.000 0.395 0.000 0.950 36 F CB 1.559 40.677 39.000 0.196 0.000 1.374 36 F HN 0.577 nan 8.300 nan 0.000 0.477 37 E N -0.214 120.247 120.200 0.435 0.000 2.416 37 E HA 0.626 4.978 4.350 0.004 0.000 0.273 37 E C -1.284 175.412 176.600 0.159 0.000 0.935 37 E CA -0.968 55.555 56.400 0.204 0.000 0.784 37 E CB 2.129 31.848 29.700 0.032 0.000 1.301 37 E HN 1.039 nan 8.360 nan 0.000 0.454 38 G N 1.325 110.133 108.800 0.013 0.000 2.730 38 G HA2 0.655 4.617 3.960 0.004 0.000 0.291 38 G HA3 0.655 4.617 3.960 0.004 0.000 0.291 38 G C -0.684 173.851 174.900 -0.608 0.000 1.456 38 G CA -0.319 44.630 45.100 -0.253 0.000 0.996 38 G HN 0.254 nan 8.290 nan 0.000 0.528 39 I N 1.334 121.355 120.570 -0.916 0.000 2.647 39 I HA 0.563 4.735 4.170 0.004 0.000 0.295 39 I C -0.171 175.536 176.117 -0.683 0.000 1.078 39 I CA -0.991 59.811 61.300 -0.831 0.000 1.048 39 I CB 2.834 40.427 38.000 -0.678 0.000 1.239 39 I HN 0.250 nan 8.210 nan 0.000 0.421 40 R N 2.986 123.232 120.500 -0.425 0.000 2.778 40 R HA 0.868 5.210 4.340 0.004 0.000 0.277 40 R C -1.011 175.142 176.300 -0.246 0.000 0.977 40 R CA -0.899 54.961 56.100 -0.399 0.000 0.950 40 R CB 2.413 32.437 30.300 -0.460 0.000 1.165 40 R HN 0.746 nan 8.270 nan 0.000 0.474 41 A N 2.193 124.819 122.820 -0.323 0.000 2.355 41 A HA 0.650 4.972 4.320 0.004 0.000 0.317 41 A C -1.588 175.844 177.584 -0.254 0.000 1.094 41 A CA -0.483 51.457 52.037 -0.162 0.000 0.764 41 A CB 0.770 19.695 19.000 -0.126 0.000 1.230 41 A HN 0.627 nan 8.150 nan 0.000 0.448 42 Y N 0.134 120.369 120.300 -0.109 0.000 2.509 42 Y HA 0.525 5.077 4.550 0.004 0.000 0.341 42 Y C 0.396 176.275 175.900 -0.035 0.000 1.038 42 Y CA -0.621 57.426 58.100 -0.088 0.000 1.089 42 Y CB 1.726 40.107 38.460 -0.131 0.000 1.241 42 Y HN 0.792 nan 8.280 nan 0.000 0.468 43 E N 1.374 121.669 120.200 0.159 0.000 2.338 43 E HA 0.362 4.715 4.350 0.004 0.000 0.272 43 E C -0.357 176.321 176.600 0.131 0.000 1.029 43 E CA -0.067 56.407 56.400 0.124 0.000 0.872 43 E CB 0.649 30.413 29.700 0.106 0.000 1.015 43 E HN 0.675 nan 8.360 nan 0.000 0.417 44 T N 0.387 115.025 114.554 0.140 0.000 2.742 44 T HA 0.666 5.018 4.350 0.004 0.000 0.282 44 T C 0.853 175.636 174.700 0.137 0.000 1.025 44 T CA -0.265 61.928 62.100 0.154 0.000 1.020 44 T CB 1.011 70.034 68.868 0.258 0.000 1.317 44 T HN 0.304 nan 8.240 nan 0.000 0.538 45 A N 0.040 122.933 122.820 0.121 0.000 2.067 45 A HA 0.150 4.473 4.320 0.004 0.000 0.219 45 A C 1.623 179.242 177.584 0.060 0.000 1.158 45 A CA 0.795 52.876 52.037 0.073 0.000 0.661 45 A CB -0.610 18.418 19.000 0.048 0.000 0.801 45 A HN 0.747 nan 8.150 nan 0.000 0.452 46 K N -0.231 120.224 120.400 0.091 0.000 2.699 46 K HA 0.411 4.734 4.320 0.004 0.000 0.210 46 K C 0.455 177.137 176.600 0.137 0.000 1.076 46 K CA 0.271 56.570 56.287 0.020 0.000 1.109 46 K CB 0.097 32.452 32.500 -0.242 0.000 0.862 46 K HN 0.564 nan 8.250 nan 0.000 0.470 47 G N 2.106 110.999 108.800 0.155 0.000 2.728 47 G HA2 -0.189 3.774 3.960 0.004 0.000 0.294 47 G HA3 -0.189 3.774 3.960 0.004 0.000 0.294 47 G C -2.976 172.042 174.900 0.196 0.000 1.342 47 G CA -1.296 43.898 45.100 0.155 0.000 0.866 47 G HN -0.032 nan 8.290 nan 0.000 0.534 48 P HA 0.448 nan 4.420 nan 0.000 0.265 48 P C -0.174 177.155 177.300 0.048 0.000 1.193 48 P CA 1.095 64.250 63.100 0.091 0.000 0.765 48 P CB 1.048 32.791 31.700 0.071 0.000 0.823 49 A N 4.393 127.189 122.820 -0.041 0.000 2.343 49 A HA 0.569 4.892 4.320 0.004 0.000 0.308 49 A C -0.417 177.118 177.584 -0.082 0.000 1.092 49 A CA -0.742 51.158 52.037 -0.229 0.000 0.751 49 A CB 0.507 19.174 19.000 -0.556 0.000 1.203 49 A HN 0.438 nan 8.150 nan 0.000 0.452 50 I N 2.203 122.724 120.570 -0.083 0.000 2.395 50 I HA 0.180 4.353 4.170 0.004 0.000 0.289 50 I C -0.424 175.718 176.117 0.040 0.000 1.023 50 I CA -0.198 61.084 61.300 -0.031 0.000 1.350 50 I CB 0.837 38.793 38.000 -0.072 0.000 1.409 50 I HN 0.667 nan 8.210 nan 0.000 0.507 51 F N 6.621 126.534 119.950 -0.062 0.000 2.421 51 F HA 0.332 4.861 4.527 0.004 0.000 0.358 51 F C 0.904 176.706 175.800 0.003 0.000 1.115 51 F CA -0.712 57.267 58.000 -0.036 0.000 1.160 51 F CB -0.008 38.976 39.000 -0.026 0.000 1.123 51 F HN 0.435 nan 8.300 nan 0.000 0.508 52 R N 4.769 124.910 120.500 -0.597 0.000 3.188 52 R HA -0.252 4.091 4.340 0.004 0.000 0.247 52 R C 0.968 177.210 176.300 -0.097 0.000 0.918 52 R CA 0.531 56.354 56.100 -0.461 0.000 0.629 52 R CB -1.757 28.043 30.300 -0.832 0.000 1.087 52 R HN 0.742 nan 8.270 nan 0.000 0.462 53 L N 1.171 122.356 121.223 -0.063 0.000 2.012 53 L HA -0.192 4.151 4.340 0.004 0.000 0.210 53 L C 2.004 178.874 176.870 0.001 0.000 1.073 53 L CA 1.932 56.758 54.840 -0.023 0.000 0.748 53 L CB -0.179 41.849 42.059 -0.051 0.000 0.891 53 L HN 0.268 nan 8.230 nan 0.000 0.431 54 K N -0.768 119.619 120.400 -0.021 0.000 2.097 54 K HA -0.153 4.169 4.320 0.004 0.000 0.206 54 K C 2.004 178.594 176.600 -0.017 0.000 1.049 54 K CA 1.363 57.641 56.287 -0.014 0.000 0.933 54 K CB -0.171 32.320 32.500 -0.015 0.000 0.717 54 K HN 0.365 nan 8.250 nan 0.000 0.442 55 E N 0.211 120.371 120.200 -0.066 0.000 2.072 55 E HA -0.154 4.198 4.350 0.004 0.000 0.191 55 E C 2.033 178.558 176.600 -0.125 0.000 0.985 55 E CA 1.104 57.431 56.400 -0.122 0.000 0.801 55 E CB -0.132 29.429 29.700 -0.233 0.000 0.750 55 E HN 0.436 nan 8.360 nan 0.000 0.452 56 H N 0.034 119.070 119.070 -0.057 0.000 2.357 56 H HA -0.032 4.526 4.556 0.004 0.000 0.301 56 H C 2.298 177.648 175.328 0.036 0.000 1.082 56 H CA 1.030 57.060 56.048 -0.030 0.000 1.342 56 H CB 0.081 29.794 29.762 -0.081 0.000 1.389 56 H HN -0.017 nan 8.280 nan 0.000 0.511 57 V N 1.344 121.348 119.914 0.151 0.000 2.427 57 V HA -0.229 3.893 4.120 0.004 0.000 0.248 57 V C 2.889 179.171 176.094 0.313 0.000 1.051 57 V CA 2.243 64.671 62.300 0.213 0.000 1.048 57 V CB -0.707 31.195 31.823 0.133 0.000 0.666 57 V HN 0.534 nan 8.190 nan 0.000 0.456 58 K N 0.409 120.903 120.400 0.156 0.000 2.063 58 K HA -0.203 4.119 4.320 0.004 0.000 0.208 58 K C 2.223 178.921 176.600 0.163 0.000 1.048 58 K CA 1.989 58.350 56.287 0.123 0.000 0.928 58 K CB -0.754 31.765 32.500 0.031 0.000 0.713 58 K HN 0.503 nan 8.250 nan 0.000 0.442 59 R N -1.525 119.048 120.500 0.122 0.000 2.115 59 R HA -0.010 4.332 4.340 0.004 0.000 0.230 59 R C 2.169 178.567 176.300 0.163 0.000 1.111 59 R CA 1.301 57.458 56.100 0.095 0.000 0.976 59 R CB -0.392 29.928 30.300 0.034 0.000 0.870 59 R HN 0.499 nan 8.270 nan 0.000 0.445 60 F N 0.174 120.165 119.950 0.069 0.000 2.095 60 F HA -0.224 4.305 4.527 0.004 0.000 0.298 60 F C 1.380 177.162 175.800 -0.030 0.000 1.104 60 F CA 1.579 59.585 58.000 0.011 0.000 1.232 60 F CB -0.492 38.513 39.000 0.009 0.000 0.987 60 F HN 0.004 nan 8.300 nan 0.000 0.475 61 Y N 0.264 120.605 120.300 0.069 0.000 2.293 61 Y HA -0.146 4.407 4.550 0.004 0.000 0.291 61 Y C 2.337 178.196 175.900 -0.067 0.000 1.137 61 Y CA 1.823 59.900 58.100 -0.039 0.000 1.202 61 Y CB -1.100 37.384 38.460 0.040 0.000 0.990 61 Y HN 0.174 nan 8.280 nan 0.000 0.537 62 N N -0.876 117.887 118.700 0.105 0.000 2.142 62 N HA -0.163 4.579 4.740 0.004 0.000 0.186 62 N C 1.885 177.376 175.510 -0.033 0.000 1.023 62 N CA 1.162 54.231 53.050 0.031 0.000 0.852 62 N CB -0.142 38.359 38.487 0.024 0.000 0.998 62 N HN 0.131 nan 8.380 nan 0.000 0.424 63 S N 0.548 116.206 115.700 -0.069 0.000 2.382 63 S HA -0.105 4.367 4.470 0.004 0.000 0.228 63 S C 2.081 176.595 174.600 -0.143 0.000 1.027 63 S CA 1.046 59.181 58.200 -0.107 0.000 0.991 63 S CB -0.212 62.910 63.200 -0.130 0.000 0.823 63 S HN 0.452 nan 8.310 nan 0.000 0.469 64 A N 1.555 124.244 122.820 -0.219 0.000 1.930 64 A HA -0.103 4.219 4.320 0.004 0.000 0.217 64 A C 2.004 179.521 177.584 -0.112 0.000 1.175 64 A CA 1.650 53.558 52.037 -0.215 0.000 0.627 64 A CB -0.477 18.325 19.000 -0.330 0.000 0.815 64 A HN 0.462 nan 8.150 nan 0.000 0.443 65 K N -0.083 120.275 120.400 -0.070 0.000 2.097 65 K HA -0.101 4.221 4.320 0.004 0.000 0.206 65 K C 1.698 178.273 176.600 -0.043 0.000 1.049 65 K CA 1.527 57.792 56.287 -0.037 0.000 0.933 65 K CB -0.245 32.249 32.500 -0.011 0.000 0.717 65 K HN 0.257 nan 8.250 nan 0.000 0.442 66 V N 1.471 121.354 119.914 -0.051 0.000 2.490 66 V HA -0.214 3.908 4.120 0.004 0.000 0.250 66 V C 1.977 178.043 176.094 -0.048 0.000 1.061 66 V CA 1.436 63.706 62.300 -0.049 0.000 1.064 66 V CB -0.270 31.519 31.823 -0.058 0.000 0.670 66 V HN 0.341 nan 8.190 nan 0.000 0.461 67 L N -0.868 120.324 121.223 -0.052 0.000 2.607 67 L HA 0.262 4.604 4.340 0.004 0.000 0.228 67 L C 1.047 177.889 176.870 -0.046 0.000 1.123 67 L CA 0.048 54.863 54.840 -0.042 0.000 0.890 67 L CB -0.128 41.912 42.059 -0.033 0.000 1.103 67 L HN 0.285 nan 8.230 nan 0.000 0.468 68 R N 0.000 120.471 120.500 -0.048 0.000 3.651 68 R HA -0.186 4.156 4.340 0.004 0.000 0.292 68 R C 0.251 176.516 176.300 -0.057 0.000 1.161 68 R CA 0.542 56.615 56.100 -0.046 0.000 0.787 68 R CB -1.732 28.543 30.300 -0.042 0.000 1.249 68 R HN 0.362 nan 8.270 nan 0.000 0.476 69 M N 1.391 120.950 119.600 -0.069 0.000 2.216 69 M HA 0.148 4.630 4.480 0.004 0.000 0.356 69 M C -0.121 176.129 176.300 -0.083 0.000 1.205 69 M CA 0.035 55.285 55.300 -0.085 0.000 1.122 69 M CB 0.886 33.425 32.600 -0.103 0.000 1.571 69 M HN -0.074 nan 8.290 nan 0.000 0.464 70 E N 6.164 126.318 120.200 -0.077 0.000 2.134 70 E HA 0.361 4.714 4.350 0.004 0.000 0.278 70 E C -0.923 175.642 176.600 -0.059 0.000 0.959 70 E CA -0.218 56.149 56.400 -0.055 0.000 0.783 70 E CB 1.285 30.954 29.700 -0.052 0.000 1.095 70 E HN 0.717 nan 8.360 nan 0.000 0.399 71 I N 5.603 126.157 120.570 -0.026 0.000 2.297 71 I HA 0.122 4.294 4.170 0.004 0.000 0.291 71 I C -1.389 174.782 176.117 0.089 0.000 1.033 71 I CA -1.771 59.541 61.300 0.021 0.000 1.253 71 I CB 1.238 39.170 38.000 -0.114 0.000 1.396 71 I HN 0.140 nan 8.210 nan 0.000 0.476 72 P HA 0.073 nan 4.420 nan 0.000 0.271 72 P C -0.701 176.231 177.300 -0.613 0.000 1.535 72 P CA 0.536 63.448 63.100 -0.313 0.000 0.820 72 P CB -0.420 31.006 31.700 -0.455 0.000 1.606 73 F N -0.196 119.867 119.950 0.189 0.000 2.601 73 F HA 0.557 5.086 4.527 0.004 0.000 0.309 73 F C 0.274 176.233 175.800 0.266 0.000 1.089 73 F CA -1.377 56.761 58.000 0.230 0.000 0.940 73 F CB 1.264 40.448 39.000 0.306 0.000 1.273 73 F HN -0.191 nan 8.300 nan 0.000 0.450 74 A N 2.782 125.806 122.820 0.339 0.000 2.371 74 A HA 0.516 4.838 4.320 0.004 0.000 0.257 74 A C -1.924 175.748 177.584 0.146 0.000 1.089 74 A CA -1.286 50.852 52.037 0.168 0.000 0.794 74 A CB 0.248 19.300 19.000 0.087 0.000 1.029 74 A HN 0.606 nan 8.150 nan 0.000 0.488 75 P HA -0.167 nan 4.420 nan 0.000 0.216 75 P C 1.791 179.084 177.300 -0.011 0.000 1.154 75 P CA 2.530 65.551 63.100 -0.132 0.000 0.865 75 P CB 0.133 31.617 31.700 -0.359 0.000 0.789 76 E N 0.440 120.628 120.200 -0.020 0.000 2.118 76 E HA -0.283 4.070 4.350 0.004 0.000 0.195 76 E C 1.836 178.437 176.600 0.001 0.000 0.992 76 E CA 1.718 58.114 56.400 -0.008 0.000 0.804 76 E CB -1.477 28.224 29.700 0.002 0.000 0.741 76 E HN 0.496 nan 8.360 nan 0.000 0.458 77 E N -0.655 119.571 120.200 0.044 0.000 2.047 77 E HA -0.051 4.301 4.350 0.004 0.000 0.191 77 E C 2.237 178.743 176.600 -0.157 0.000 0.987 77 E CA 0.980 57.401 56.400 0.034 0.000 0.799 77 E CB -0.126 29.695 29.700 0.202 0.000 0.752 77 E HN 0.388 nan 8.360 nan 0.000 0.449 78 L N 1.758 122.893 121.223 -0.147 0.000 2.083 78 L HA -0.175 4.167 4.340 0.004 0.000 0.209 78 L C 1.899 178.581 176.870 -0.313 0.000 1.083 78 L CA 1.775 56.404 54.840 -0.353 0.000 0.752 78 L CB -0.185 41.822 42.059 -0.085 0.000 0.899 78 L HN 0.041 nan 8.230 nan 0.000 0.433 79 E N -0.948 119.159 120.200 -0.154 0.000 2.110 79 E HA -0.275 4.077 4.350 0.004 0.000 0.193 79 E C 2.003 178.521 176.600 -0.137 0.000 0.988 79 E CA 1.170 57.494 56.400 -0.126 0.000 0.804 79 E CB -0.038 29.623 29.700 -0.065 0.000 0.745 79 E HN 0.445 nan 8.360 nan 0.000 0.458 80 E N 1.006 121.128 120.200 -0.130 0.000 2.072 80 E HA -0.129 4.223 4.350 0.004 0.000 0.191 80 E C 1.833 178.352 176.600 -0.134 0.000 0.985 80 E CA 1.391 57.737 56.400 -0.090 0.000 0.801 80 E CB -0.246 29.431 29.700 -0.040 0.000 0.750 80 E HN 0.214 nan 8.360 nan 0.000 0.452 81 A N 0.535 123.148 122.820 -0.345 0.000 1.933 81 A HA -0.119 4.203 4.320 0.004 0.000 0.218 81 A C 2.380 179.806 177.584 -0.263 0.000 1.175 81 A CA 1.484 53.198 52.037 -0.539 0.000 0.628 81 A CB -0.687 17.312 19.000 -1.668 0.000 0.814 81 A HN 0.364 nan 8.150 nan 0.000 0.444 82 I N -0.689 119.711 120.570 -0.284 0.000 2.252 82 I HA -0.254 3.918 4.170 0.004 0.000 0.245 82 I C 2.451 178.520 176.117 -0.080 0.000 1.102 82 I CA 1.488 62.678 61.300 -0.183 0.000 1.385 82 I CB -0.231 37.637 38.000 -0.219 0.000 1.064 82 I HN 0.284 nan 8.210 nan 0.000 0.414 83 K N 0.596 120.955 120.400 -0.068 0.000 2.097 83 K HA -0.160 4.162 4.320 0.004 0.000 0.205 83 K C 1.948 178.547 176.600 -0.001 0.000 1.050 83 K CA 1.261 57.531 56.287 -0.029 0.000 0.938 83 K CB -0.071 32.415 32.500 -0.023 0.000 0.718 83 K HN 0.385 nan 8.250 nan 0.000 0.442 84 E N 0.458 120.677 120.200 0.031 0.000 2.106 84 E HA -0.137 4.215 4.350 0.004 0.000 0.192 84 E C 1.945 178.529 176.600 -0.028 0.000 0.984 84 E CA 0.726 57.134 56.400 0.012 0.000 0.806 84 E CB -0.005 29.771 29.700 0.127 0.000 0.750 84 E HN 0.028 nan 8.360 nan 0.000 0.458 85 V N 0.811 120.846 119.914 0.202 0.000 2.720 85 V HA -0.173 3.949 4.120 0.004 0.000 0.256 85 V C 1.913 178.073 176.094 0.111 0.000 1.082 85 V CA 1.094 63.546 62.300 0.252 0.000 1.101 85 V CB 0.073 32.092 31.823 0.327 0.000 0.693 85 V HN 0.076 nan 8.190 nan 0.000 0.479 86 V N 0.017 119.974 119.914 0.070 0.000 2.331 86 V HA -0.112 4.010 4.120 0.004 0.000 0.242 86 V C 2.531 178.615 176.094 -0.017 0.000 1.034 86 V CA 2.057 64.414 62.300 0.096 0.000 1.027 86 V CB -0.658 31.203 31.823 0.063 0.000 0.667 86 V HN 0.459 nan 8.190 nan 0.000 0.457 87 R N 0.139 120.609 120.500 -0.050 0.000 2.082 87 R HA -0.133 4.209 4.340 0.004 0.000 0.234 87 R C 2.502 178.707 176.300 -0.158 0.000 1.136 87 R CA 1.704 57.753 56.100 -0.084 0.000 0.935 87 R CB -0.467 29.788 30.300 -0.075 0.000 0.842 87 R HN 0.376 nan 8.270 nan 0.000 0.430 88 R N 0.362 120.720 120.500 -0.237 0.000 2.170 88 R HA -0.081 4.261 4.340 0.004 0.000 0.242 88 R C 1.263 177.393 176.300 -0.282 0.000 1.145 88 R CA 1.114 57.031 56.100 -0.305 0.000 0.984 88 R CB -0.184 29.785 30.300 -0.551 0.000 0.869 88 R HN 0.334 nan 8.270 nan 0.000 0.455 89 N N -0.589 117.900 118.700 -0.351 0.000 2.236 89 N HA 0.025 4.767 4.740 0.004 0.000 0.196 89 N C 0.529 175.688 175.510 -0.585 0.000 1.114 89 N CA 0.762 53.477 53.050 -0.559 0.000 0.859 89 N CB 1.303 39.198 38.487 -0.986 0.000 0.982 89 N HN 0.297 nan 8.380 nan 0.000 0.493 90 G N 1.242 109.850 108.800 -0.319 0.000 2.305 90 G HA2 -0.308 3.654 3.960 0.004 0.000 0.287 90 G HA3 -0.308 3.654 3.960 0.004 0.000 0.287 90 G C -0.261 174.599 174.900 -0.066 0.000 1.036 90 G CA 0.162 45.167 45.100 -0.159 0.000 0.887 90 G HN 0.444 nan 8.290 nan 0.000 0.505 91 Y N -1.195 119.111 120.300 0.010 0.000 2.301 91 Y HA 0.505 5.058 4.550 0.004 0.000 0.328 91 Y C 1.815 177.722 175.900 0.012 0.000 1.242 91 Y CA -0.698 57.412 58.100 0.017 0.000 1.323 91 Y CB 0.872 39.337 38.460 0.010 0.000 1.266 91 Y HN 0.127 nan 8.280 nan 0.000 0.527 92 R N 0.008 120.634 120.500 0.210 0.000 2.207 92 R HA 0.199 4.541 4.340 0.004 0.000 0.180 92 R C -0.339 175.997 176.300 0.059 0.000 1.445 92 R CA -0.060 56.109 56.100 0.115 0.000 1.217 92 R CB -0.042 30.320 30.300 0.104 0.000 1.135 92 R HN 0.349 nan 8.270 nan 0.000 0.481 93 S N 1.187 116.911 115.700 0.039 0.000 2.422 93 S HA 0.409 4.882 4.470 0.004 0.000 0.298 93 S C -0.326 174.229 174.600 -0.074 0.000 1.118 93 S CA -0.722 57.450 58.200 -0.048 0.000 1.083 93 S CB 0.755 63.965 63.200 0.016 0.000 0.971 93 S HN 0.489 nan 8.310 nan 0.000 0.478 94 C N 2.544 121.725 119.300 -0.199 0.000 3.318 94 C HA 0.744 5.206 4.460 0.004 0.000 0.322 94 C C -1.429 173.367 174.990 -0.322 0.000 1.398 94 C CA -1.244 57.619 59.018 -0.258 0.000 1.339 94 C CB 0.307 27.778 27.740 -0.448 0.000 1.668 94 C HN 0.767 nan 8.230 nan 0.000 0.462 95 Y N 0.987 120.958 120.300 -0.548 0.000 2.352 95 Y HA 0.812 5.364 4.550 0.004 0.000 0.339 95 Y C -0.498 174.910 175.900 -0.820 0.000 0.992 95 Y CA -0.989 56.719 58.100 -0.653 0.000 1.100 95 Y CB 0.918 39.042 38.460 -0.561 0.000 1.192 95 Y HN 0.725 nan 8.280 nan 0.000 0.458 96 I N 6.604 126.568 120.570 -1.010 0.000 2.354 96 I HA 0.416 4.588 4.170 0.004 0.000 0.292 96 I C -0.641 174.997 176.117 -0.798 0.000 0.989 96 I CA -0.891 59.964 61.300 -0.742 0.000 1.188 96 I CB 1.541 39.251 38.000 -0.485 0.000 1.342 96 I HN 0.448 nan 8.210 nan 0.000 0.457 97 R N 8.236 128.450 120.500 -0.476 0.000 2.335 97 R HA 0.506 4.848 4.340 0.004 0.000 0.302 97 R C -2.873 173.377 176.300 -0.082 0.000 1.147 97 R CA -2.239 53.736 56.100 -0.209 0.000 1.111 97 R CB 0.584 30.918 30.300 0.058 0.000 1.122 97 R HN 0.180 nan 8.270 nan 0.000 0.557 98 P HA 0.248 nan 4.420 nan 0.000 0.278 98 P C -1.400 175.936 177.300 0.060 0.000 1.238 98 P CA -0.537 62.414 63.100 -0.249 0.000 0.794 98 P CB 1.098 32.341 31.700 -0.761 0.000 0.955 99 L N 2.239 123.636 121.223 0.290 0.000 2.505 99 L HA 0.756 5.098 4.340 0.004 0.000 0.266 99 L C -1.547 175.782 176.870 0.765 0.000 0.954 99 L CA -0.585 54.603 54.840 0.579 0.000 0.852 99 L CB 1.666 43.964 42.059 0.399 0.000 1.282 99 L HN 0.412 nan 8.230 nan 0.000 0.403 100 A N 4.256 127.494 122.820 0.697 0.000 2.330 100 A HA 0.853 5.176 4.320 0.004 0.000 0.313 100 A C -1.654 176.183 177.584 0.422 0.000 1.124 100 A CA -0.350 51.934 52.037 0.412 0.000 0.774 100 A CB 0.569 19.593 19.000 0.040 0.000 1.198 100 A HN 0.917 nan 8.150 nan 0.000 0.465 101 W N 1.950 123.321 121.300 0.118 0.000 3.031 101 W HA 0.738 5.400 4.660 0.004 0.000 0.337 101 W C -1.061 175.510 176.519 0.086 0.000 1.187 101 W CA -1.306 56.103 57.345 0.107 0.000 1.166 101 W CB 1.041 30.575 29.460 0.124 0.000 1.437 101 W HN 0.336 nan 8.180 nan 0.000 0.551 102 M N 3.628 123.356 119.600 0.213 0.000 2.184 102 M HA 0.288 4.770 4.480 0.004 0.000 0.351 102 M C 0.710 177.117 176.300 0.179 0.000 1.395 102 M CA -0.224 55.123 55.300 0.079 0.000 1.117 102 M CB 0.018 32.657 32.600 0.066 0.000 1.708 102 M HN 0.869 nan 8.290 nan 0.000 0.468 103 G N 2.421 111.227 108.800 0.010 0.000 2.486 103 G HA2 0.418 4.380 3.960 0.004 0.000 0.272 103 G HA3 0.418 4.380 3.960 0.004 0.000 0.272 103 G C 0.218 175.206 174.900 0.147 0.000 1.426 103 G CA -0.018 45.137 45.100 0.091 0.000 1.058 103 G HN 0.814 nan 8.290 nan 0.000 0.531 104 A N -1.120 121.768 122.820 0.113 0.000 2.684 104 A HA 0.332 4.655 4.320 0.004 0.000 0.288 104 A C 1.720 179.335 177.584 0.052 0.000 1.337 104 A CA -0.035 52.054 52.037 0.087 0.000 0.946 104 A CB -0.128 18.921 19.000 0.082 0.000 1.093 104 A HN 0.562 nan 8.150 nan 0.000 0.543 105 K N -0.033 120.391 120.400 0.041 0.000 2.148 105 K HA 0.178 4.500 4.320 0.004 0.000 0.204 105 K C 0.713 177.332 176.600 0.032 0.000 1.050 105 K CA 1.214 57.514 56.287 0.021 0.000 0.942 105 K CB -0.010 32.489 32.500 -0.000 0.000 0.724 105 K HN 0.575 nan 8.250 nan 0.000 0.446 106 A N -0.106 122.751 122.820 0.061 0.000 2.601 106 A HA 0.501 4.823 4.320 0.004 0.000 0.291 106 A C -0.921 176.755 177.584 0.152 0.000 1.075 106 A CA -0.701 51.382 52.037 0.077 0.000 0.671 106 A CB 0.868 19.905 19.000 0.062 0.000 1.277 106 A HN 0.087 nan 8.150 nan 0.000 0.417 107 L N 1.320 122.623 121.223 0.133 0.000 3.202 107 L HA 0.333 4.675 4.340 0.004 0.000 0.278 107 L C 1.058 178.077 176.870 0.248 0.000 1.268 107 L CA -0.048 54.910 54.840 0.196 0.000 1.034 107 L CB 0.560 42.612 42.059 -0.011 0.000 1.407 107 L HN 0.883 nan 8.230 nan 0.000 0.581 108 G N -0.416 108.491 108.800 0.179 0.000 2.467 108 G HA2 0.237 4.200 3.960 0.004 0.000 0.257 108 G HA3 0.237 4.200 3.960 0.004 0.000 0.257 108 G C 0.931 175.848 174.900 0.030 0.000 1.227 108 G CA -0.314 44.831 45.100 0.076 0.000 0.835 108 G HN -0.074 nan 8.290 nan 0.000 0.556 109 V N 1.799 121.591 119.914 -0.203 0.000 2.453 109 V HA -0.124 3.998 4.120 0.004 0.000 0.252 109 V C 1.415 177.488 176.094 -0.035 0.000 1.068 109 V CA 1.547 63.591 62.300 -0.427 0.000 1.070 109 V CB -0.544 31.040 31.823 -0.398 0.000 0.664 109 V HN 0.698 nan 8.190 nan 0.000 0.461 110 N N 0.723 119.422 118.700 -0.001 0.000 2.468 110 N HA 0.069 4.811 4.740 0.004 0.000 0.265 110 N C -1.471 174.017 175.510 -0.037 0.000 1.199 110 N CA -1.339 51.706 53.050 -0.008 0.000 0.928 110 N CB 1.503 39.976 38.487 -0.024 0.000 1.059 110 N HN 0.274 nan 8.380 nan 0.000 0.467 111 P HA 0.025 nan 4.420 nan 0.000 0.239 111 P C 1.563 178.719 177.300 -0.240 0.000 1.188 111 P CA 0.301 63.142 63.100 -0.433 0.000 0.794 111 P CB 0.552 32.019 31.700 -0.389 0.000 0.937 112 L N 0.417 121.560 121.223 -0.133 0.000 2.051 112 L HA -0.138 4.204 4.340 0.004 0.000 0.214 112 L C -0.324 176.493 176.870 -0.088 0.000 1.076 112 L CA 2.173 56.956 54.840 -0.095 0.000 0.758 112 L CB -2.544 39.477 42.059 -0.064 0.000 0.890 112 L HN 0.073 nan 8.230 nan 0.000 0.433 113 P HA -0.091 nan 4.420 nan 0.000 0.228 113 P C 0.613 177.874 177.300 -0.065 0.000 1.151 113 P CA 1.070 64.136 63.100 -0.057 0.000 0.770 113 P CB -0.063 31.617 31.700 -0.034 0.000 0.786 114 N N -1.814 116.824 118.700 -0.103 0.000 2.412 114 N HA -0.008 4.735 4.740 0.004 0.000 0.184 114 N C 0.446 175.896 175.510 -0.099 0.000 1.101 114 N CA 0.171 53.162 53.050 -0.098 0.000 0.881 114 N CB -0.478 37.922 38.487 -0.145 0.000 0.969 114 N HN 0.085 nan 8.380 nan 0.000 0.459 115 N N 1.940 120.580 118.700 -0.100 0.000 2.416 115 N HA 0.083 4.826 4.740 0.004 0.000 0.246 115 N C -2.254 173.203 175.510 -0.088 0.000 1.260 115 N CA -0.448 52.544 53.050 -0.096 0.000 0.897 115 N CB 0.361 38.798 38.487 -0.084 0.000 1.110 115 N HN 0.161 nan 8.380 nan 0.000 0.439 116 P HA 0.214 nan 4.420 nan 0.000 0.279 116 P C -0.937 176.281 177.300 -0.137 0.000 1.252 116 P CA -0.487 62.547 63.100 -0.109 0.000 0.811 116 P CB 0.678 32.308 31.700 -0.116 0.000 1.035 117 A N 1.805 124.541 122.820 -0.140 0.000 2.406 117 A HA 0.161 4.483 4.320 0.004 0.000 0.243 117 A C 0.519 177.935 177.584 -0.280 0.000 1.082 117 A CA -0.253 51.662 52.037 -0.203 0.000 0.786 117 A CB -0.227 18.681 19.000 -0.154 0.000 1.029 117 A HN 0.558 nan 8.150 nan 0.000 0.495 118 E N -0.210 119.630 120.200 -0.600 0.000 2.283 118 E HA 0.508 4.861 4.350 0.004 0.000 0.271 118 E C -0.989 175.169 176.600 -0.737 0.000 1.031 118 E CA -0.469 55.450 56.400 -0.800 0.000 0.868 118 E CB 1.526 30.343 29.700 -1.472 0.000 1.094 118 E HN 0.328 nan 8.360 nan 0.000 0.401 119 V N 2.216 121.955 119.914 -0.292 0.000 2.925 119 V HA 0.509 4.631 4.120 0.004 0.000 0.311 119 V C -0.435 175.825 176.094 0.277 0.000 1.104 119 V CA -0.905 61.471 62.300 0.127 0.000 0.954 119 V CB 1.615 33.653 31.823 0.359 0.000 1.022 119 V HN 0.776 nan 8.190 nan 0.000 0.427 120 M N 3.589 123.499 119.600 0.517 0.000 2.578 120 M HA 0.932 5.414 4.480 0.004 0.000 0.276 120 M C -2.064 174.445 176.300 0.348 0.000 1.245 120 M CA -0.574 55.002 55.300 0.461 0.000 0.871 120 M CB 2.338 35.210 32.600 0.453 0.000 1.722 120 M HN 0.182 nan 8.290 nan 0.000 0.473 121 V N 1.746 121.827 119.914 0.278 0.000 2.569 121 V HA 0.978 5.100 4.120 0.004 0.000 0.301 121 V C -0.557 175.620 176.094 0.137 0.000 1.044 121 V CA -0.179 62.176 62.300 0.093 0.000 0.874 121 V CB 1.053 32.820 31.823 -0.094 0.000 1.002 121 V HN 1.219 nan 8.190 nan 0.000 0.424 122 A N 3.670 126.567 122.820 0.128 0.000 2.386 122 A HA 1.097 5.419 4.320 0.004 0.000 0.308 122 A C -0.383 177.270 177.584 0.116 0.000 1.128 122 A CA -0.183 51.983 52.037 0.214 0.000 0.789 122 A CB 2.134 21.318 19.000 0.306 0.000 1.325 122 A HN 1.799 nan 8.150 nan 0.000 0.437 123 A N -0.627 122.326 122.820 0.223 0.000 2.612 123 A HA 0.829 5.152 4.320 0.004 0.000 0.293 123 A C -1.601 176.097 177.584 0.190 0.000 1.075 123 A CA -0.183 51.828 52.037 -0.043 0.000 0.680 123 A CB 0.704 19.702 19.000 -0.003 0.000 1.279 123 A HN 2.125 nan 8.150 nan 0.000 0.411 124 W N -0.008 121.183 121.300 -0.180 0.000 3.213 124 W HA 0.709 5.371 4.660 0.003 0.000 0.318 124 W C -0.702 175.503 176.519 -0.523 0.000 1.248 124 W CA -0.739 56.393 57.345 -0.355 0.000 1.187 124 W CB 0.310 29.735 29.460 -0.059 0.000 1.403 124 W HN 0.756 nan 8.180 nan 0.000 0.556 125 E N 2.432 122.443 120.200 -0.314 0.000 2.502 125 E HA -0.119 4.233 4.350 0.004 0.000 0.261 125 E C 0.330 176.998 176.600 0.114 0.000 0.974 125 E CA -0.016 56.294 56.400 -0.150 0.000 0.936 125 E CB 1.011 30.719 29.700 0.013 0.000 0.926 125 E HN 0.495 nan 8.360 nan 0.000 0.459 136 R N 1.031 121.544 120.500 0.022 0.000 2.073 136 R HA 0.131 4.473 4.340 0.004 0.000 0.229 136 R C 2.164 178.477 176.300 0.021 0.000 1.120 136 R CA 3.018 59.130 56.100 0.019 0.000 0.967 136 R CB -1.559 28.752 30.300 0.019 0.000 0.862 136 R HN 0.964 nan 8.270 nan 0.000 0.436 137 K N -0.354 120.060 120.400 0.023 0.000 2.228 137 K HA 0.385 4.707 4.320 0.004 0.000 0.202 137 K C 1.486 178.102 176.600 0.026 0.000 1.051 137 K CA 1.239 57.540 56.287 0.025 0.000 0.960 137 K CB -0.834 31.681 32.500 0.025 0.000 0.743 137 K HN 1.930 nan 8.250 nan 0.000 0.458 138 G N -1.674 107.142 108.800 0.026 0.000 2.675 138 G HA2 0.446 4.409 3.960 0.004 0.000 0.686 138 G HA3 0.446 4.409 3.960 0.004 0.000 0.686 138 G C -0.022 174.892 174.900 0.023 0.000 1.215 138 G CA -0.094 45.024 45.100 0.030 0.000 0.777 138 G HN 1.319 nan 8.290 nan 0.000 0.638 139 A N 1.495 124.331 122.820 0.027 0.000 2.351 139 A HA 0.787 5.109 4.320 0.004 0.000 0.257 139 A C 0.825 178.400 177.584 -0.014 0.000 1.087 139 A CA 0.070 52.115 52.037 0.013 0.000 0.798 139 A CB 0.497 19.513 19.000 0.026 0.000 1.033 139 A HN 0.845 nan 8.150 nan 0.000 0.488 140 R N 1.114 121.585 120.500 -0.048 0.000 2.295 140 R HA 0.555 4.897 4.340 0.004 0.000 0.324 140 R C -1.105 175.110 176.300 -0.141 0.000 0.968 140 R CA -0.261 55.767 56.100 -0.120 0.000 0.837 140 R CB 1.097 31.295 30.300 -0.170 0.000 1.133 140 R HN 0.650 nan 8.270 nan 0.000 0.450 141 L N 4.083 125.216 121.223 -0.151 0.000 2.322 141 L HA 0.668 5.010 4.340 0.004 0.000 0.269 141 L C -0.177 176.579 176.870 -0.192 0.000 1.012 141 L CA -1.067 53.699 54.840 -0.124 0.000 0.815 141 L CB 1.729 43.756 42.059 -0.053 0.000 1.295 141 L HN 0.483 nan 8.230 nan 0.000 0.438 142 I N 0.189 120.680 120.570 -0.132 0.000 2.619 142 I HA 0.223 4.396 4.170 0.004 0.000 0.292 142 I C -0.279 175.822 176.117 -0.027 0.000 1.100 142 I CA -0.436 60.794 61.300 -0.116 0.000 1.043 142 I CB 2.625 40.557 38.000 -0.113 0.000 1.239 142 I HN 0.539 nan 8.210 nan 0.000 0.420 143 T N 3.771 118.326 114.554 0.002 0.000 2.834 143 T HA 0.063 4.416 4.350 0.004 0.000 0.298 143 T C 0.276 174.992 174.700 0.027 0.000 0.966 143 T CA 0.146 62.254 62.100 0.012 0.000 1.141 143 T CB 0.856 69.734 68.868 0.018 0.000 0.905 143 T HN 0.579 nan 8.240 nan 0.000 0.535 144 S N 1.611 117.333 115.700 0.036 0.000 2.603 144 S HA 0.187 4.659 4.470 0.004 0.000 0.268 144 S C 1.472 176.094 174.600 0.036 0.000 1.317 144 S CA -0.457 57.788 58.200 0.075 0.000 1.012 144 S CB 0.450 63.726 63.200 0.127 0.000 0.926 144 S HN 0.788 nan 8.310 nan 0.000 0.539 145 S N 1.836 117.543 115.700 0.011 0.000 2.575 145 S HA 0.179 4.651 4.470 0.004 0.000 0.215 145 S C -0.334 174.086 174.600 -0.300 0.000 0.966 145 S CA -0.560 57.547 58.200 -0.155 0.000 0.911 145 S CB -0.251 62.812 63.200 -0.228 0.000 0.780 145 S HN 0.658 nan 8.310 nan 0.000 0.514 146 W N 2.045 123.330 121.300 -0.026 0.000 2.349 146 W HA 0.736 5.398 4.660 0.003 0.000 0.309 146 W C 0.242 176.722 176.519 -0.065 0.000 1.083 146 W CA -0.823 56.501 57.345 -0.037 0.000 1.224 146 W CB 0.991 30.429 29.460 -0.036 0.000 1.256 146 W HN 0.172 nan 8.180 nan 0.000 0.461 147 A N 3.609 126.497 122.820 0.112 0.000 2.340 147 A HA 0.606 4.929 4.320 0.004 0.000 0.268 147 A C 0.043 177.610 177.584 -0.028 0.000 1.100 147 A CA -0.683 51.371 52.037 0.028 0.000 0.803 147 A CB 0.429 19.437 19.000 0.013 0.000 1.043 147 A HN 0.618 nan 8.150 nan 0.000 0.488 148 R N 1.174 121.601 120.500 -0.123 0.000 2.537 148 R HA 0.329 4.672 4.340 0.004 0.000 0.280 148 R C -0.596 175.561 176.300 -0.237 0.000 1.058 148 R CA -0.425 55.462 56.100 -0.355 0.000 1.057 148 R CB -0.490 29.637 30.300 -0.290 0.000 0.973 148 R HN 0.547 nan 8.270 nan 0.000 0.438 149 F N 3.617 123.585 119.950 0.030 0.000 2.608 149 F HA 0.306 4.836 4.527 0.004 0.000 0.380 149 F C -1.888 173.925 175.800 0.021 0.000 1.083 149 F CA -2.914 55.103 58.000 0.029 0.000 1.266 149 F CB -0.821 38.188 39.000 0.014 0.000 1.076 149 F HN 0.433 nan 8.300 nan 0.000 0.574 150 P HA 0.115 nan 4.420 nan 0.000 0.270 150 P C 0.305 177.693 177.300 0.147 0.000 1.223 150 P CA 0.250 63.442 63.100 0.153 0.000 0.785 150 P CB 0.753 32.515 31.700 0.104 0.000 0.923 151 A N 2.294 125.173 122.820 0.098 0.000 2.216 151 A HA -0.126 4.197 4.320 0.004 0.000 0.214 151 A C 1.114 178.711 177.584 0.022 0.000 1.160 151 A CA 1.191 53.263 52.037 0.058 0.000 0.725 151 A CB -1.068 17.958 19.000 0.044 0.000 0.784 151 A HN 0.685 nan 8.150 nan 0.000 0.472 152 N N -1.035 117.682 118.700 0.029 0.000 2.235 152 N HA 0.146 4.889 4.740 0.004 0.000 0.231 152 N C 0.381 175.898 175.510 0.010 0.000 1.177 152 N CA 0.536 53.593 53.050 0.011 0.000 0.874 152 N CB 0.313 38.809 38.487 0.016 0.000 1.097 152 N HN 0.131 nan 8.380 nan 0.000 0.518 153 V N -0.573 119.350 119.914 0.014 0.000 2.996 153 V HA 0.394 4.517 4.120 0.004 0.000 0.235 153 V C 0.268 176.329 176.094 -0.056 0.000 1.205 153 V CA 0.733 63.043 62.300 0.016 0.000 1.225 153 V CB 0.228 32.101 31.823 0.083 0.000 0.995 153 V HN 0.174 nan 8.190 nan 0.000 0.484 154 M N 1.479 120.986 119.600 -0.156 0.000 2.446 154 M HA 0.432 4.914 4.480 0.004 0.000 0.294 154 M C -3.039 173.003 176.300 -0.429 0.000 1.158 154 M CA -1.950 53.102 55.300 -0.413 0.000 0.899 154 M CB 2.045 34.094 32.600 -0.918 0.000 1.687 154 M HN -0.054 nan 8.290 nan 0.000 0.455 155 P HA 0.151 nan 4.420 nan 0.000 0.263 155 P C 0.822 177.981 177.300 -0.235 0.000 1.601 155 P CA 0.130 63.099 63.100 -0.218 0.000 1.161 155 P CB -0.275 31.338 31.700 -0.145 0.000 1.730 156 G N 3.742 112.450 108.800 -0.154 0.000 2.498 156 G HA2 -0.195 3.767 3.960 0.004 0.000 0.219 156 G HA3 -0.195 3.767 3.960 0.004 0.000 0.219 156 G C 1.310 176.237 174.900 0.046 0.000 1.119 156 G CA 0.267 45.400 45.100 0.055 0.000 0.766 156 G HN 0.311 nan 8.290 nan 0.000 0.552 157 K N 0.383 120.775 120.400 -0.014 0.000 2.426 157 K HA 0.321 4.643 4.320 0.004 0.000 0.193 157 K C 0.875 177.453 176.600 -0.036 0.000 1.028 157 K CA 0.280 56.548 56.287 -0.032 0.000 1.047 157 K CB 0.478 32.944 32.500 -0.057 0.000 0.821 157 K HN 0.305 nan 8.250 nan 0.000 0.513 158 A N 1.160 123.955 122.820 -0.042 0.000 2.330 158 A HA 0.465 4.787 4.320 0.004 0.000 0.329 158 A C -0.570 176.996 177.584 -0.030 0.000 1.135 158 A CA -0.667 51.340 52.037 -0.048 0.000 0.817 158 A CB 0.970 19.930 19.000 -0.067 0.000 1.269 158 A HN 0.029 nan 8.150 nan 0.000 0.469 159 K N 1.590 121.950 120.400 -0.067 0.000 2.403 159 K HA 0.367 4.690 4.320 0.004 0.000 0.235 159 K C -1.033 175.508 176.600 -0.098 0.000 1.142 159 K CA -0.128 56.089 56.287 -0.117 0.000 1.114 159 K CB 0.617 32.823 32.500 -0.491 0.000 1.777 159 K HN 0.379 nan 8.250 nan 0.000 0.424 160 V N 1.393 121.354 119.914 0.079 0.000 2.498 160 V HA 0.072 4.194 4.120 0.004 0.000 0.279 160 V C 1.740 178.038 176.094 0.340 0.000 1.048 160 V CA 0.004 62.381 62.300 0.129 0.000 0.967 160 V CB 1.312 33.155 31.823 0.034 0.000 0.988 160 V HN 0.861 nan 8.190 nan 0.000 0.473 161 G N 4.277 113.305 108.800 0.381 0.000 2.574 161 G HA2 -0.262 3.700 3.960 0.004 0.000 0.220 161 G HA3 -0.262 3.700 3.960 0.004 0.000 0.220 161 G C 1.568 176.702 174.900 0.389 0.000 1.173 161 G CA 1.151 46.523 45.100 0.452 0.000 0.772 161 G HN 0.985 nan 8.290 nan 0.000 0.585 162 G N 0.783 109.729 108.800 0.244 0.000 2.462 162 G HA2 -0.267 3.695 3.960 0.004 0.000 0.220 162 G HA3 -0.267 3.695 3.960 0.004 0.000 0.220 162 G C 1.727 176.717 174.900 0.150 0.000 1.121 162 G CA 1.229 46.431 45.100 0.170 0.000 0.758 162 G HN 0.438 nan 8.290 nan 0.000 0.559 163 N N 0.197 118.970 118.700 0.122 0.000 2.149 163 N HA -0.102 4.640 4.740 0.004 0.000 0.188 163 N C 1.507 177.072 175.510 0.092 0.000 1.019 163 N CA 0.792 53.856 53.050 0.024 0.000 0.857 163 N CB -0.493 37.889 38.487 -0.174 0.000 0.997 163 N HN 0.470 nan 8.380 nan 0.000 0.426 164 Y N 0.127 120.577 120.300 0.251 0.000 2.680 164 Y HA 0.029 4.581 4.550 0.004 0.000 0.303 164 Y C 2.001 177.964 175.900 0.105 0.000 1.166 164 Y CA -0.002 58.223 58.100 0.208 0.000 1.344 164 Y CB -0.226 38.380 38.460 0.242 0.000 1.002 164 Y HN -0.128 nan 8.280 nan 0.000 0.537 165 V N 0.253 120.251 119.914 0.141 0.000 2.453 165 V HA -0.272 3.850 4.120 0.004 0.000 0.247 165 V C 2.394 178.437 176.094 -0.086 0.000 1.048 165 V CA 1.898 64.212 62.300 0.024 0.000 1.049 165 V CB -0.424 31.409 31.823 0.016 0.000 0.672 165 V HN 0.577 nan 8.190 nan 0.000 0.457 166 N N 0.046 118.728 118.700 -0.029 0.000 2.142 166 N HA -0.155 4.588 4.740 0.004 0.000 0.186 166 N C 1.936 177.346 175.510 -0.167 0.000 1.023 166 N CA 1.825 54.801 53.050 -0.123 0.000 0.852 166 N CB 0.075 38.538 38.487 -0.040 0.000 0.998 166 N HN 0.426 nan 8.380 nan 0.000 0.424 167 S N 0.704 116.347 115.700 -0.096 0.000 2.368 167 S HA -0.046 4.426 4.470 0.004 0.000 0.225 167 S C 2.149 176.740 174.600 -0.016 0.000 1.030 167 S CA 1.114 59.290 58.200 -0.039 0.000 0.999 167 S CB -0.365 62.879 63.200 0.074 0.000 0.844 167 S HN 0.569 nan 8.310 nan 0.000 0.459 168 A N 1.578 124.394 122.820 -0.007 0.000 1.877 168 A HA -0.041 4.281 4.320 0.004 0.000 0.216 168 A C 2.137 179.643 177.584 -0.129 0.000 1.186 168 A CA 1.250 53.266 52.037 -0.034 0.000 0.620 168 A CB -0.830 18.156 19.000 -0.023 0.000 0.822 168 A HN 0.445 nan 8.150 nan 0.000 0.443 169 L N -0.872 120.177 121.223 -0.290 0.000 2.042 169 L HA -0.229 4.113 4.340 0.004 0.000 0.210 169 L C 3.108 179.802 176.870 -0.293 0.000 1.076 169 L CA 1.189 55.731 54.840 -0.496 0.000 0.749 169 L CB -0.537 40.765 42.059 -1.263 0.000 0.893 169 L HN 0.463 nan 8.230 nan 0.000 0.432 170 A N -0.142 122.565 122.820 -0.188 0.000 1.898 170 A HA -0.225 4.097 4.320 0.004 0.000 0.216 170 A C 2.291 179.893 177.584 0.031 0.000 1.181 170 A CA 1.798 53.849 52.037 0.023 0.000 0.620 170 A CB -0.372 18.647 19.000 0.033 0.000 0.819 170 A HN 0.201 nan 8.150 nan 0.000 0.442 171 K N -0.104 120.298 120.400 0.003 0.000 2.026 171 K HA -0.050 4.272 4.320 0.004 0.000 0.208 171 K C 1.973 178.585 176.600 0.020 0.000 1.048 171 K CA 1.997 58.295 56.287 0.020 0.000 0.929 171 K CB -0.478 32.037 32.500 0.025 0.000 0.713 171 K HN 0.494 nan 8.250 nan 0.000 0.439 172 M N 0.275 119.878 119.600 0.005 0.000 2.080 172 M HA -0.194 4.288 4.480 0.004 0.000 0.260 172 M C 2.252 178.580 176.300 0.047 0.000 1.068 172 M CA 2.017 57.326 55.300 0.015 0.000 1.109 172 M CB -0.428 32.172 32.600 -0.002 0.000 1.342 172 M HN 0.335 nan 8.290 nan 0.000 0.405 173 E N 0.505 120.750 120.200 0.075 0.000 2.058 173 E HA -0.225 4.127 4.350 0.004 0.000 0.194 173 E C 1.933 178.588 176.600 0.092 0.000 0.997 173 E CA 1.554 58.024 56.400 0.117 0.000 0.801 173 E CB -0.014 29.804 29.700 0.196 0.000 0.746 173 E HN 0.474 nan 8.360 nan 0.000 0.450 174 A N 0.611 123.474 122.820 0.073 0.000 1.883 174 A HA -0.157 4.166 4.320 0.004 0.000 0.217 174 A C 2.457 180.070 177.584 0.047 0.000 1.186 174 A CA 1.676 53.743 52.037 0.050 0.000 0.624 174 A CB -0.834 18.183 19.000 0.027 0.000 0.822 174 A HN 0.245 nan 8.150 nan 0.000 0.444 175 V N -0.124 119.815 119.914 0.041 0.000 2.332 175 V HA -0.265 3.857 4.120 0.004 0.000 0.248 175 V C 3.040 179.167 176.094 0.055 0.000 1.055 175 V CA 2.007 64.330 62.300 0.038 0.000 1.038 175 V CB -1.227 30.611 31.823 0.025 0.000 0.651 175 V HN 0.626 nan 8.190 nan 0.000 0.450 176 A N -0.189 122.667 122.820 0.060 0.000 2.019 176 A HA -0.028 4.295 4.320 0.004 0.000 0.219 176 A C 2.255 179.894 177.584 0.091 0.000 1.164 176 A CA 1.764 53.841 52.037 0.066 0.000 0.644 176 A CB -0.545 18.494 19.000 0.064 0.000 0.805 176 A HN 0.594 nan 8.150 nan 0.000 0.449 177 A N -2.054 120.834 122.820 0.114 0.000 2.208 177 A HA 0.404 4.726 4.320 0.004 0.000 0.209 177 A C 1.780 179.517 177.584 0.255 0.000 1.161 177 A CA 1.281 53.424 52.037 0.176 0.000 0.782 177 A CB -0.715 18.396 19.000 0.185 0.000 0.816 177 A HN 1.822 nan 8.150 nan 0.000 0.477 178 G N -2.531 106.375 108.800 0.176 0.000 2.179 178 G HA2 0.146 4.108 3.960 0.004 0.000 0.220 178 G HA3 0.146 4.108 3.960 0.004 0.000 0.220 178 G C 0.401 175.374 174.900 0.121 0.000 0.990 178 G CA 0.278 45.498 45.100 0.201 0.000 0.646 178 G HN 1.470 nan 8.290 nan 0.000 0.517 179 A N -0.277 122.560 122.820 0.029 0.000 2.242 179 A HA 0.716 5.038 4.320 0.004 0.000 0.304 179 A C 1.026 178.594 177.584 -0.027 0.000 1.100 179 A CA 0.501 52.493 52.037 -0.075 0.000 0.860 179 A CB 0.633 19.542 19.000 -0.151 0.000 1.168 179 A HN 0.044 nan 8.150 nan 0.000 0.503 180 D N -0.904 119.473 120.400 -0.039 0.000 2.216 180 D HA 0.116 4.758 4.640 0.004 0.000 0.208 180 D C 0.171 176.471 176.300 0.000 0.000 0.960 180 D CA 1.166 55.159 54.000 -0.011 0.000 0.861 180 D CB 0.491 41.287 40.800 -0.007 0.000 0.985 180 D HN 0.567 nan 8.370 nan 0.000 0.493 181 E N -0.543 119.652 120.200 -0.009 0.000 2.433 181 E HA 0.572 4.924 4.350 0.004 0.000 0.278 181 E C -1.769 174.830 176.600 -0.001 0.000 0.976 181 E CA -0.897 55.508 56.400 0.009 0.000 0.793 181 E CB 1.945 31.659 29.700 0.023 0.000 1.311 181 E HN -0.057 nan 8.360 nan 0.000 0.460 182 A N 2.385 125.214 122.820 0.015 0.000 2.312 182 A HA 0.702 5.024 4.320 0.004 0.000 0.328 182 A C -1.121 176.470 177.584 0.010 0.000 1.158 182 A CA -0.692 51.354 52.037 0.015 0.000 0.821 182 A CB 0.544 19.565 19.000 0.035 0.000 1.170 182 A HN 0.591 nan 8.150 nan 0.000 0.490 183 L N 2.786 124.010 121.223 0.002 0.000 2.298 183 L HA 0.627 4.969 4.340 0.004 0.000 0.284 183 L C -1.704 175.161 176.870 -0.009 0.000 1.013 183 L CA -0.751 54.084 54.840 -0.007 0.000 0.824 183 L CB 0.915 42.963 42.059 -0.018 0.000 1.221 183 L HN 0.614 nan 8.230 nan 0.000 0.418 184 L N 5.565 126.777 121.223 -0.019 0.000 2.322 184 L HA 0.514 4.857 4.340 0.004 0.000 0.279 184 L C -0.154 176.694 176.870 -0.036 0.000 1.036 184 L CA -0.070 54.755 54.840 -0.025 0.000 0.807 184 L CB 1.596 43.624 42.059 -0.053 0.000 1.226 184 L HN 0.534 nan 8.230 nan 0.000 0.433 185 L N 1.128 122.332 121.223 -0.032 0.000 2.387 185 L HA 0.499 4.841 4.340 0.004 0.000 0.266 185 L C -0.232 176.627 176.870 -0.019 0.000 1.059 185 L CA -1.094 53.729 54.840 -0.028 0.000 0.801 185 L CB 1.322 43.354 42.059 -0.045 0.000 1.223 185 L HN 0.647 nan 8.230 nan 0.000 0.456 186 D N -0.861 119.546 120.400 0.013 0.000 2.451 186 D HA 0.031 4.673 4.640 0.004 0.000 0.259 186 D C 0.602 176.917 176.300 0.024 0.000 1.201 186 D CA -0.537 53.477 54.000 0.024 0.000 1.028 186 D CB 0.653 41.490 40.800 0.062 0.000 1.095 186 D HN 0.466 nan 8.370 nan 0.000 0.539 187 E N -0.870 119.351 120.200 0.034 0.000 2.209 187 E HA -0.182 4.170 4.350 0.004 0.000 0.196 187 E C 1.113 177.724 176.600 0.019 0.000 0.993 187 E CA 1.180 57.594 56.400 0.025 0.000 0.819 187 E CB -0.071 29.652 29.700 0.038 0.000 0.745 187 E HN 0.477 nan 8.360 nan 0.000 0.477 188 E N -1.587 118.645 120.200 0.054 0.000 2.481 188 E HA 0.186 4.538 4.350 0.004 0.000 0.195 188 E C 1.159 177.724 176.600 -0.059 0.000 1.047 188 E CA 0.721 57.155 56.400 0.056 0.000 0.867 188 E CB 0.314 30.129 29.700 0.191 0.000 0.858 188 E HN 0.327 nan 8.360 nan 0.000 0.513 189 G N -0.852 107.902 108.800 -0.076 0.000 2.179 189 G HA2 -0.274 3.689 3.960 0.004 0.000 0.220 189 G HA3 -0.274 3.689 3.960 0.004 0.000 0.220 189 G C -0.166 174.577 174.900 -0.262 0.000 0.990 189 G CA -0.271 44.712 45.100 -0.194 0.000 0.646 189 G HN 0.237 nan 8.290 nan 0.000 0.517 190 Y N 0.130 120.392 120.300 -0.063 0.000 2.316 190 Y HA 0.521 5.074 4.550 0.004 0.000 0.324 190 Y C 1.295 177.144 175.900 -0.084 0.000 1.267 190 Y CA -0.707 57.347 58.100 -0.078 0.000 1.311 190 Y CB 1.190 39.613 38.460 -0.062 0.000 1.267 190 Y HN 0.042 nan 8.280 nan 0.000 0.516 191 V N 2.535 122.493 119.914 0.072 0.000 2.655 191 V HA 0.134 4.256 4.120 0.004 0.000 0.300 191 V C 0.500 176.600 176.094 0.010 0.000 1.044 191 V CA 0.806 63.101 62.300 -0.008 0.000 1.095 191 V CB 0.428 32.216 31.823 -0.059 0.000 0.952 191 V HN 1.044 nan 8.190 nan 0.000 0.485 192 A N 4.397 127.209 122.820 -0.013 0.000 2.284 192 A HA 0.563 4.885 4.320 0.004 0.000 0.219 192 A C 0.488 178.057 177.584 -0.025 0.000 2.353 192 A CA 0.560 52.587 52.037 -0.017 0.000 1.164 192 A CB 0.309 19.289 19.000 -0.035 0.000 1.293 192 A HN 0.882 nan 8.150 nan 0.000 0.586 193 E N -2.060 118.121 120.200 -0.031 0.000 2.449 193 E HA 0.515 4.867 4.350 0.004 0.000 0.278 193 E C -0.044 176.550 176.600 -0.010 0.000 1.059 193 E CA -0.611 55.781 56.400 -0.013 0.000 0.854 193 E CB 0.528 30.229 29.700 0.002 0.000 1.465 193 E HN 0.544 nan 8.360 nan 0.000 0.462 194 G N -0.190 108.620 108.800 0.018 0.000 2.580 194 G HA2 0.256 4.219 3.960 0.004 0.000 0.278 194 G HA3 0.256 4.219 3.960 0.004 0.000 0.278 194 G C 0.855 175.773 174.900 0.030 0.000 1.212 194 G CA -0.009 45.107 45.100 0.027 0.000 0.939 194 G HN 0.599 nan 8.290 nan 0.000 0.513 195 S N -1.364 114.360 115.700 0.040 0.000 2.440 195 S HA 0.079 4.551 4.470 0.004 0.000 0.238 195 S C 1.506 176.181 174.600 0.125 0.000 1.010 195 S CA 1.292 59.522 58.200 0.050 0.000 0.972 195 S CB 0.040 63.275 63.200 0.058 0.000 0.774 195 S HN 1.458 nan 8.310 nan 0.000 0.501 196 G N -0.213 108.674 108.800 0.146 0.000 5.129 196 G HA2 0.524 4.486 3.960 0.004 0.000 0.253 196 G HA3 0.524 4.486 3.960 0.004 0.000 0.253 196 G C -0.700 174.309 174.900 0.181 0.000 0.912 196 G CA -0.552 44.680 45.100 0.220 0.000 0.729 196 G HN 0.410 nan 8.290 nan 0.000 0.373 197 E N -0.349 119.932 120.200 0.134 0.000 2.433 197 E HA 0.427 4.779 4.350 0.004 0.000 0.278 197 E C -0.870 175.792 176.600 0.104 0.000 0.976 197 E CA -0.758 55.716 56.400 0.125 0.000 0.793 197 E CB 1.322 31.090 29.700 0.113 0.000 1.311 197 E HN 0.178 nan 8.360 nan 0.000 0.460 198 N N 0.278 119.050 118.700 0.120 0.000 2.489 198 N HA 0.515 5.257 4.740 0.004 0.000 0.284 198 N C -1.105 174.468 175.510 0.105 0.000 1.158 198 N CA -0.667 52.437 53.050 0.091 0.000 0.965 198 N CB 0.795 39.345 38.487 0.104 0.000 1.195 198 N HN 0.106 nan 8.380 nan 0.000 0.506 199 L N 1.627 122.854 121.223 0.006 0.000 2.342 199 L HA 0.596 4.938 4.340 0.004 0.000 0.271 199 L C -0.973 175.820 176.870 -0.128 0.000 1.008 199 L CA -0.349 54.497 54.840 0.009 0.000 0.818 199 L CB 0.906 42.960 42.059 -0.008 0.000 1.296 199 L HN 0.549 nan 8.230 nan 0.000 0.427 200 F N 1.805 121.517 119.950 -0.398 0.000 2.629 200 F HA 0.677 5.206 4.527 0.004 0.000 0.316 200 F C -0.150 175.454 175.800 -0.326 0.000 1.081 200 F CA -0.835 56.833 58.000 -0.553 0.000 0.954 200 F CB 2.044 40.213 39.000 -1.384 0.000 1.337 200 F HN 0.340 nan 8.300 nan 0.000 0.474 201 F N -0.903 119.015 119.950 -0.053 0.000 2.645 201 F HA 0.908 5.437 4.527 0.003 0.000 0.310 201 F C -2.069 173.861 175.800 0.215 0.000 1.102 201 F CA -1.391 56.637 58.000 0.046 0.000 0.952 201 F CB 1.192 40.200 39.000 0.013 0.000 1.326 201 F HN 0.203 nan 8.300 nan 0.000 0.456 202 V N 2.080 122.202 119.914 0.347 0.000 2.604 202 V HA 0.790 4.913 4.120 0.004 0.000 0.305 202 V C -1.021 175.277 176.094 0.341 0.000 1.043 202 V CA -0.629 61.832 62.300 0.268 0.000 0.888 202 V CB 1.732 33.682 31.823 0.211 0.000 0.995 202 V HN 0.850 nan 8.190 nan 0.000 0.429 203 R N 2.828 123.546 120.500 0.363 0.000 2.515 203 R HA 0.473 4.816 4.340 0.004 0.000 0.291 203 R C -0.901 175.562 176.300 0.273 0.000 1.046 203 R CA -0.298 55.998 56.100 0.326 0.000 0.914 203 R CB 0.693 31.201 30.300 0.346 0.000 1.191 203 R HN 0.751 nan 8.270 nan 0.000 0.435 204 D N 3.949 124.461 120.400 0.187 0.000 2.697 204 D HA -0.184 4.459 4.640 0.004 0.000 0.238 204 D C 0.712 177.093 176.300 0.135 0.000 1.152 204 D CA 2.061 56.148 54.000 0.146 0.000 0.666 204 D CB -0.995 39.888 40.800 0.139 0.000 1.037 204 D HN 1.058 nan 8.370 nan 0.000 0.423 205 G N -2.163 106.719 108.800 0.136 0.000 2.245 205 G HA2 -0.361 3.602 3.960 0.004 0.000 0.264 205 G HA3 -0.361 3.602 3.960 0.004 0.000 0.264 205 G C 0.470 175.442 174.900 0.120 0.000 0.985 205 G CA 0.439 45.621 45.100 0.138 0.000 0.625 205 G HN 0.641 nan 8.290 nan 0.000 0.536 206 V N 2.032 121.986 119.914 0.066 0.000 2.439 206 V HA 0.551 4.673 4.120 0.004 0.000 0.282 206 V C 0.846 176.794 176.094 -0.244 0.000 1.039 206 V CA -0.616 61.609 62.300 -0.124 0.000 0.913 206 V CB 1.691 33.350 31.823 -0.273 0.000 0.983 206 V HN 0.306 nan 8.190 nan 0.000 0.460 207 I N 5.041 125.436 120.570 -0.292 0.000 2.342 207 I HA 0.328 4.501 4.170 0.004 0.000 0.291 207 I C -0.999 174.842 176.117 -0.459 0.000 1.010 207 I CA -0.261 60.909 61.300 -0.216 0.000 1.308 207 I CB 0.744 38.702 38.000 -0.070 0.000 1.400 207 I HN 0.529 nan 8.210 nan 0.000 0.488 208 Y N 5.189 125.259 120.300 -0.384 0.000 2.328 208 Y HA 0.583 5.135 4.550 0.003 0.000 0.333 208 Y C 0.428 176.038 175.900 -0.484 0.000 0.958 208 Y CA -0.732 57.023 58.100 -0.575 0.000 1.167 208 Y CB 1.563 39.259 38.460 -1.272 0.000 1.151 208 Y HN 0.577 nan 8.280 nan 0.000 0.470 209 A N 3.648 126.292 122.820 -0.293 0.000 2.310 209 A HA 0.664 4.987 4.320 0.004 0.000 0.299 209 A C -0.833 176.489 177.584 -0.436 0.000 1.147 209 A CA -0.563 51.054 52.037 -0.700 0.000 0.818 209 A CB 0.508 19.099 19.000 -0.681 0.000 1.096 209 A HN 0.669 nan 8.150 nan 0.000 0.495 210 L N 1.698 122.646 121.223 -0.459 0.000 2.417 210 L HA 0.221 4.564 4.340 0.004 0.000 0.268 210 L C 0.971 177.681 176.870 -0.267 0.000 1.158 210 L CA 0.430 55.130 54.840 -0.233 0.000 0.819 210 L CB 0.432 42.396 42.059 -0.159 0.000 1.112 210 L HN 0.798 nan 8.230 nan 0.000 0.458 211 E N 1.726 121.809 120.200 -0.195 0.000 2.425 211 E HA -0.043 4.309 4.350 0.004 0.000 0.258 211 E C 0.586 177.078 176.600 -0.180 0.000 1.151 211 E CA -0.294 55.970 56.400 -0.227 0.000 0.958 211 E CB 0.378 29.992 29.700 -0.144 0.000 0.968 211 E HN 0.468 nan 8.360 nan 0.000 0.451 212 H N 0.943 119.973 119.070 -0.066 0.000 2.423 212 H HA -0.138 4.420 4.556 0.004 0.000 0.297 212 H C 1.799 177.108 175.328 -0.031 0.000 1.075 212 H CA 1.161 57.182 56.048 -0.046 0.000 1.342 212 H CB -0.304 29.440 29.762 -0.030 0.000 1.395 212 H HN 0.711 nan 8.280 nan 0.000 0.530 213 S N 0.301 116.047 115.700 0.078 0.000 4.135 213 S HA -0.326 4.146 4.470 0.004 0.000 0.538 213 S C 1.722 176.360 174.600 0.064 0.000 1.522 213 S CA 2.877 61.100 58.200 0.038 0.000 3.869 213 S CB -1.490 61.709 63.200 -0.002 0.000 1.628 213 S HN 0.409 nan 8.310 nan 0.000 0.492 214 V N -0.080 119.873 119.914 0.065 0.000 3.444 214 V HA 0.441 4.563 4.120 0.004 0.000 0.308 214 V C 0.536 176.703 176.094 0.122 0.000 1.371 214 V CA -0.069 62.293 62.300 0.103 0.000 1.141 214 V CB -1.182 30.713 31.823 0.121 0.000 1.037 214 V HN 0.585 nan 8.190 nan 0.000 0.433 215 N N 0.867 119.621 118.700 0.089 0.000 2.413 215 N HA 0.469 5.211 4.740 0.004 0.000 0.266 215 N C -0.608 174.952 175.510 0.084 0.000 1.238 215 N CA -0.538 52.563 53.050 0.085 0.000 0.972 215 N CB 1.637 40.163 38.487 0.066 0.000 1.210 215 N HN 0.279 nan 8.380 nan 0.000 0.547 216 L N 0.615 121.888 121.223 0.083 0.000 2.395 216 L HA 0.137 4.479 4.340 0.004 0.000 0.269 216 L C 0.222 177.114 176.870 0.037 0.000 1.133 216 L CA 0.093 54.967 54.840 0.056 0.000 0.812 216 L CB 0.318 42.431 42.059 0.091 0.000 1.125 216 L HN 0.415 nan 8.230 nan 0.000 0.452 217 E N 4.037 124.206 120.200 -0.052 0.000 1.856 217 E HA 0.220 4.572 4.350 0.004 0.000 0.263 217 E C 0.142 176.746 176.600 0.006 0.000 1.137 217 E CA -0.260 56.086 56.400 -0.090 0.000 1.007 217 E CB 0.138 29.627 29.700 -0.352 0.000 1.117 217 E HN 0.855 nan 8.360 nan 0.000 0.438 218 G N 2.270 111.115 108.800 0.075 0.000 2.265 218 G HA2 -0.075 3.887 3.960 0.004 0.000 0.240 218 G HA3 -0.075 3.887 3.960 0.004 0.000 0.240 218 G C 0.824 175.748 174.900 0.041 0.000 1.270 218 G CA -0.257 44.888 45.100 0.075 0.000 0.901 218 G HN 0.571 nan 8.290 nan 0.000 0.507 219 I N 1.606 122.165 120.570 -0.017 0.000 2.617 219 I HA -0.117 4.055 4.170 0.004 0.000 0.256 219 I C 2.704 178.815 176.117 -0.010 0.000 1.167 219 I CA 0.999 62.242 61.300 -0.095 0.000 1.469 219 I CB -0.029 37.790 38.000 -0.301 0.000 1.098 219 I HN 0.500 nan 8.210 nan 0.000 0.436 220 T N 0.295 114.888 114.554 0.065 0.000 2.812 220 T HA -0.151 4.201 4.350 0.004 0.000 0.264 220 T C 1.989 176.717 174.700 0.048 0.000 1.042 220 T CA 0.964 63.086 62.100 0.037 0.000 1.140 220 T CB -0.221 68.629 68.868 -0.031 0.000 0.870 220 T HN 0.314 nan 8.240 nan 0.000 0.445 221 R N 1.265 121.855 120.500 0.151 0.000 2.083 221 R HA -0.182 4.160 4.340 0.004 0.000 0.237 221 R C 2.163 178.626 176.300 0.271 0.000 1.137 221 R CA 2.271 58.571 56.100 0.332 0.000 0.951 221 R CB -0.494 29.960 30.300 0.256 0.000 0.851 221 R HN 0.397 nan 8.270 nan 0.000 0.434 222 D N -0.416 120.072 120.400 0.147 0.000 2.104 222 D HA -0.124 4.518 4.640 0.004 0.000 0.194 222 D C 1.687 178.060 176.300 0.122 0.000 0.994 222 D CA 1.954 56.027 54.000 0.122 0.000 0.830 222 D CB 0.048 40.881 40.800 0.055 0.000 0.959 222 D HN 0.202 nan 8.370 nan 0.000 0.452 223 S N -0.816 114.892 115.700 0.014 0.000 2.356 223 S HA -0.133 4.339 4.470 0.004 0.000 0.223 223 S C 2.192 176.878 174.600 0.142 0.000 1.032 223 S CA 0.927 59.101 58.200 -0.044 0.000 1.005 223 S CB -0.334 62.742 63.200 -0.206 0.000 0.867 223 S HN 0.178 nan 8.310 nan 0.000 0.449 224 V N 2.267 122.228 119.914 0.079 0.000 2.332 224 V HA -0.200 3.922 4.120 0.004 0.000 0.248 224 V C 2.075 178.238 176.094 0.116 0.000 1.055 224 V CA 1.608 63.919 62.300 0.020 0.000 1.038 224 V CB -0.713 31.016 31.823 -0.157 0.000 0.651 224 V HN 0.450 nan 8.190 nan 0.000 0.450 225 I N -0.388 120.316 120.570 0.223 0.000 2.179 225 I HA -0.275 3.897 4.170 0.004 0.000 0.242 225 I C 2.761 179.003 176.117 0.209 0.000 1.088 225 I CA 1.940 63.383 61.300 0.238 0.000 1.357 225 I CB -0.449 37.688 38.000 0.229 0.000 1.051 225 I HN 0.243 nan 8.210 nan 0.000 0.409 226 R N 1.454 122.104 120.500 0.250 0.000 2.073 226 R HA -0.176 4.166 4.340 0.004 0.000 0.234 226 R C 2.347 178.815 176.300 0.280 0.000 1.134 226 R CA 1.679 57.949 56.100 0.284 0.000 0.952 226 R CB -0.266 30.285 30.300 0.417 0.000 0.850 226 R HN 0.279 nan 8.270 nan 0.000 0.433 227 I N 0.877 121.603 120.570 0.261 0.000 2.163 227 I HA -0.274 3.898 4.170 0.004 0.000 0.243 227 I C 2.635 178.889 176.117 0.229 0.000 1.085 227 I CA 1.391 62.832 61.300 0.234 0.000 1.347 227 I CB -0.457 37.617 38.000 0.124 0.000 1.044 227 I HN 0.335 nan 8.210 nan 0.000 0.408 228 A N 0.850 123.783 122.820 0.189 0.000 1.883 228 A HA -0.257 4.066 4.320 0.004 0.000 0.217 228 A C 2.316 180.074 177.584 0.290 0.000 1.186 228 A CA 1.884 54.068 52.037 0.245 0.000 0.624 228 A CB -0.512 18.557 19.000 0.114 0.000 0.822 228 A HN 0.353 nan 8.150 nan 0.000 0.444 229 K N -0.569 119.953 120.400 0.204 0.000 2.057 229 K HA -0.129 4.194 4.320 0.004 0.000 0.206 229 K C 1.500 178.177 176.600 0.128 0.000 1.050 229 K CA 1.353 57.732 56.287 0.154 0.000 0.935 229 K CB -0.244 32.332 32.500 0.126 0.000 0.715 229 K HN 0.383 nan 8.250 nan 0.000 0.439 230 D N 1.062 121.557 120.400 0.158 0.000 2.178 230 D HA -0.123 4.519 4.640 0.004 0.000 0.201 230 D C 1.689 178.038 176.300 0.083 0.000 0.980 230 D CA 0.977 55.050 54.000 0.122 0.000 0.842 230 D CB -0.045 40.868 40.800 0.189 0.000 0.948 230 D HN 0.153 nan 8.370 nan 0.000 0.472 231 L N -0.722 120.570 121.223 0.114 0.000 2.552 231 L HA 0.105 4.447 4.340 0.004 0.000 0.227 231 L C 1.571 178.366 176.870 -0.125 0.000 1.146 231 L CA 0.619 55.476 54.840 0.028 0.000 0.858 231 L CB -0.074 42.056 42.059 0.119 0.000 0.969 231 L HN 0.167 nan 8.230 nan 0.000 0.451 232 G N -1.850 106.909 108.800 -0.067 0.000 2.179 232 G HA2 -0.274 3.688 3.960 0.004 0.000 0.220 232 G HA3 -0.274 3.688 3.960 0.004 0.000 0.220 232 G C -0.023 174.793 174.900 -0.140 0.000 0.990 232 G CA -0.591 44.436 45.100 -0.122 0.000 0.646 232 G HN 0.169 nan 8.290 nan 0.000 0.517 233 Y N 1.050 121.355 120.300 0.008 0.000 2.326 233 Y HA 0.489 5.041 4.550 0.003 0.000 0.333 233 Y C 0.943 176.832 175.900 -0.018 0.000 1.240 233 Y CA -0.081 58.016 58.100 -0.004 0.000 1.365 233 Y CB 0.697 39.158 38.460 0.001 0.000 1.289 233 Y HN 0.260 nan 8.280 nan 0.000 0.548 234 E N 1.749 122.030 120.200 0.136 0.000 2.227 234 E HA 0.489 4.841 4.350 0.004 0.000 0.282 234 E C -1.711 174.866 176.600 -0.039 0.000 1.015 234 E CA -0.467 55.947 56.400 0.024 0.000 0.823 234 E CB 0.801 30.488 29.700 -0.021 0.000 1.081 234 E HN 0.426 nan 8.360 nan 0.000 0.396 235 V N 4.928 124.812 119.914 -0.050 0.000 2.487 235 V HA 0.289 4.411 4.120 0.004 0.000 0.298 235 V C -0.349 175.657 176.094 -0.147 0.000 1.028 235 V CA -0.733 61.507 62.300 -0.100 0.000 0.860 235 V CB 1.598 33.426 31.823 0.008 0.000 0.991 235 V HN 0.758 nan 8.190 nan 0.000 0.427 236 Q N 2.439 122.078 119.800 -0.268 0.000 2.345 236 Q HA 0.709 5.051 4.340 0.004 0.000 0.268 236 Q C -1.420 174.512 176.000 -0.113 0.000 1.054 236 Q CA -0.770 54.925 55.803 -0.179 0.000 0.835 236 Q CB 3.039 31.657 28.738 -0.201 0.000 1.339 236 Q HN 0.579 nan 8.270 nan 0.000 0.447 237 V N 3.015 122.888 119.914 -0.068 0.000 2.384 237 V HA 0.554 4.676 4.120 0.004 0.000 0.287 237 V C -0.144 175.925 176.094 -0.042 0.000 1.020 237 V CA -0.496 61.746 62.300 -0.097 0.000 0.850 237 V CB 1.176 32.917 31.823 -0.137 0.000 0.987 237 V HN 0.616 nan 8.190 nan 0.000 0.436 238 V N 2.603 122.503 119.914 -0.023 0.000 3.182 238 V HA 0.715 4.837 4.120 0.004 0.000 0.308 238 V C -0.579 175.500 176.094 -0.025 0.000 1.240 238 V CA -1.319 60.984 62.300 0.006 0.000 1.063 238 V CB 2.168 34.047 31.823 0.093 0.000 1.076 238 V HN 0.822 nan 8.190 nan 0.000 0.446 239 R N 1.078 121.545 120.500 -0.054 0.000 2.349 239 R HA 0.839 5.181 4.340 0.004 0.000 0.299 239 R C -0.415 175.872 176.300 -0.022 0.000 1.027 239 R CA 0.289 56.319 56.100 -0.116 0.000 0.958 239 R CB 1.334 31.458 30.300 -0.294 0.000 1.047 239 R HN 1.389 nan 8.270 nan 0.000 0.468 240 A N 2.356 125.189 122.820 0.022 0.000 2.454 240 A HA 0.528 4.850 4.320 0.004 0.000 0.302 240 A C -0.580 177.030 177.584 0.042 0.000 1.079 240 A CA -0.729 51.313 52.037 0.010 0.000 0.731 240 A CB 1.716 20.687 19.000 -0.048 0.000 1.299 240 A HN 0.837 nan 8.150 nan 0.000 0.413 241 T N -1.567 112.942 114.554 -0.076 0.000 2.944 241 T HA 0.438 4.790 4.350 0.004 0.000 0.284 241 T C 1.240 175.750 174.700 -0.316 0.000 1.010 241 T CA -0.216 61.794 62.100 -0.149 0.000 1.025 241 T CB 1.175 69.937 68.868 -0.177 0.000 1.079 241 T HN 0.857 nan 8.240 nan 0.000 0.516 242 R N 1.008 121.286 120.500 -0.370 0.000 2.105 242 R HA -0.124 4.219 4.340 0.004 0.000 0.239 242 R C 1.039 176.753 176.300 -0.976 0.000 1.135 242 R CA 1.978 57.720 56.100 -0.597 0.000 0.967 242 R CB -0.967 29.014 30.300 -0.531 0.000 0.861 242 R HN 0.760 nan 8.270 nan 0.000 0.442 243 D N 0.516 120.503 120.400 -0.688 0.000 2.347 243 D HA -0.129 4.513 4.640 0.004 0.000 0.215 243 D C 1.555 177.662 176.300 -0.322 0.000 0.976 243 D CA 0.618 54.316 54.000 -0.503 0.000 0.884 243 D CB -0.223 40.493 40.800 -0.141 0.000 0.915 243 D HN 0.458 nan 8.370 nan 0.000 0.526 244 Q N -0.126 119.434 119.800 -0.399 0.000 2.245 244 Q HA 0.106 4.448 4.340 0.004 0.000 0.201 244 Q C 2.301 177.958 176.000 -0.572 0.000 0.955 244 Q CA 0.446 55.987 55.803 -0.438 0.000 0.870 244 Q CB 0.175 28.598 28.738 -0.525 0.000 0.945 244 Q HN 0.346 nan 8.270 nan 0.000 0.461 245 L N -0.860 120.015 121.223 -0.580 0.000 2.072 245 L HA -0.132 4.210 4.340 0.004 0.000 0.205 245 L C 2.032 178.835 176.870 -0.112 0.000 1.079 245 L CA 1.138 55.725 54.840 -0.423 0.000 0.752 245 L CB -0.670 41.184 42.059 -0.342 0.000 0.906 245 L HN 0.310 nan 8.230 nan 0.000 0.436 246 Y N 0.030 120.245 120.300 -0.143 0.000 2.193 246 Y HA -0.270 4.283 4.550 0.005 0.000 0.285 246 Y C 2.516 178.382 175.900 -0.056 0.000 1.166 246 Y CA 0.735 58.788 58.100 -0.079 0.000 1.181 246 Y CB -0.232 38.188 38.460 -0.067 0.000 0.976 246 Y HN 0.217 nan 8.280 nan 0.000 0.520 247 M N -0.308 119.342 119.600 0.084 0.000 2.495 247 M HA 0.179 4.661 4.480 0.004 0.000 0.237 247 M C 0.864 177.193 176.300 0.048 0.000 1.131 247 M CA -0.254 55.075 55.300 0.049 0.000 1.032 247 M CB 0.123 32.733 32.600 0.018 0.000 1.513 247 M HN 0.046 nan 8.290 nan 0.000 0.488 248 A N 0.914 123.759 122.820 0.041 0.000 2.366 248 A HA 0.081 4.404 4.320 0.004 0.000 0.249 248 A C 0.615 178.289 177.584 0.150 0.000 1.084 248 A CA -0.287 51.832 52.037 0.137 0.000 0.794 248 A CB 0.340 19.460 19.000 0.200 0.000 1.034 248 A HN 0.259 nan 8.150 nan 0.000 0.491 249 D N 0.069 120.579 120.400 0.182 0.000 2.194 249 D HA 0.038 4.680 4.640 0.004 0.000 0.204 249 D C 0.306 176.697 176.300 0.151 0.000 0.964 249 D CA 1.334 55.422 54.000 0.147 0.000 0.846 249 D CB 0.299 41.186 40.800 0.145 0.000 0.962 249 D HN 0.717 nan 8.370 nan 0.000 0.490 250 E N -0.754 119.566 120.200 0.201 0.000 2.413 250 E HA 0.542 4.894 4.350 0.004 0.000 0.277 250 E C -1.344 175.421 176.600 0.275 0.000 0.958 250 E CA -0.706 55.822 56.400 0.212 0.000 0.779 250 E CB 3.363 33.189 29.700 0.211 0.000 1.278 250 E HN -0.293 nan 8.360 nan 0.000 0.456 251 V N 1.933 122.007 119.914 0.265 0.000 2.932 251 V HA 0.618 4.741 4.120 0.004 0.000 0.307 251 V C -1.380 174.894 176.094 0.300 0.000 1.147 251 V CA -0.831 61.610 62.300 0.236 0.000 0.951 251 V CB 1.462 33.373 31.823 0.146 0.000 1.031 251 V HN 0.664 nan 8.190 nan 0.000 0.426 252 F N 1.754 121.775 119.950 0.118 0.000 2.668 252 F HA 0.882 5.411 4.527 0.003 0.000 0.309 252 F C -1.046 174.812 175.800 0.097 0.000 1.117 252 F CA -1.274 56.756 58.000 0.050 0.000 0.951 252 F CB 1.799 40.770 39.000 -0.049 0.000 1.323 252 F HN 0.347 nan 8.300 nan 0.000 0.451 253 M N 1.771 121.521 119.600 0.250 0.000 2.578 253 M HA 0.685 5.168 4.480 0.004 0.000 0.321 253 M C -0.749 175.664 176.300 0.189 0.000 1.182 253 M CA -0.717 54.688 55.300 0.176 0.000 0.965 253 M CB 2.696 35.371 32.600 0.124 0.000 1.694 253 M HN 0.858 nan 8.290 nan 0.000 0.461 254 T N -1.141 113.515 114.554 0.169 0.000 2.906 254 T HA 0.961 5.313 4.350 0.004 0.000 0.295 254 T C -0.422 174.331 174.700 0.088 0.000 1.061 254 T CA -0.748 61.401 62.100 0.083 0.000 1.000 254 T CB 2.199 71.128 68.868 0.102 0.000 1.103 254 T HN 1.042 nan 8.240 nan 0.000 0.486 255 G N 0.206 109.027 108.800 0.034 0.000 2.377 255 G HA2 0.425 4.388 3.960 0.004 0.000 0.297 255 G HA3 0.425 4.388 3.960 0.004 0.000 0.297 255 G C 0.254 175.205 174.900 0.085 0.000 1.547 255 G CA -0.129 45.027 45.100 0.095 0.000 0.833 255 G HN 0.646 nan 8.290 nan 0.000 0.583 256 T N 0.904 115.550 114.554 0.153 0.000 2.720 256 T HA -0.063 4.289 4.350 0.004 0.000 0.268 256 T C 2.688 177.426 174.700 0.064 0.000 1.037 256 T CA 2.902 65.092 62.100 0.150 0.000 1.144 256 T CB -0.235 68.742 68.868 0.182 0.000 0.864 256 T HN 0.977 nan 8.240 nan 0.000 0.444 257 A N 0.982 123.867 122.820 0.108 0.000 1.903 257 A HA 0.456 4.778 4.320 0.004 0.000 0.213 257 A C 2.450 180.132 177.584 0.163 0.000 1.185 257 A CA 1.237 53.325 52.037 0.085 0.000 0.628 257 A CB -0.760 18.372 19.000 0.221 0.000 0.830 257 A HN 0.472 nan 8.150 nan 0.000 0.446 258 A N -1.071 121.833 122.820 0.140 0.000 2.206 258 A HA 0.257 4.579 4.320 0.004 0.000 0.211 258 A C 0.885 178.502 177.584 0.056 0.000 1.158 258 A CA 1.112 53.222 52.037 0.122 0.000 0.761 258 A CB -0.397 18.666 19.000 0.106 0.000 0.801 258 A HN 0.610 nan 8.150 nan 0.000 0.473 259 E N -2.121 118.079 120.200 0.000 0.000 3.360 259 E HA -0.261 4.091 4.350 0.004 0.000 0.397 259 E C -0.412 176.019 176.600 -0.281 0.000 1.549 259 E CA 1.672 57.973 56.400 -0.164 0.000 1.539 259 E CB -1.085 28.635 29.700 0.033 0.000 1.621 259 E HN 0.267 nan 8.360 nan 0.000 0.465 260 V N 1.260 121.028 119.914 -0.245 0.000 2.350 260 V HA 0.351 4.473 4.120 0.004 0.000 0.285 260 V C -0.450 175.601 176.094 -0.073 0.000 1.014 260 V CA -0.235 61.944 62.300 -0.201 0.000 0.831 260 V CB 1.659 33.280 31.823 -0.337 0.000 1.000 260 V HN 0.425 nan 8.190 nan 0.000 0.433 261 T N 7.889 122.460 114.554 0.027 0.000 2.791 261 T HA 0.416 4.768 4.350 0.004 0.000 0.288 261 T C -2.683 172.079 174.700 0.104 0.000 0.999 261 T CA -1.321 60.813 62.100 0.056 0.000 0.952 261 T CB 1.813 70.725 68.868 0.074 0.000 0.938 261 T HN 0.334 nan 8.240 nan 0.000 0.444 262 P HA 0.234 nan 4.420 nan 0.000 0.269 262 P C -0.869 176.493 177.300 0.103 0.000 1.209 262 P CA -0.398 62.760 63.100 0.097 0.000 0.776 262 P CB 0.598 32.318 31.700 0.033 0.000 0.876 263 V N 2.679 122.669 119.914 0.127 0.000 2.378 263 V HA 0.146 4.268 4.120 0.004 0.000 0.288 263 V C 1.133 177.270 176.094 0.071 0.000 1.016 263 V CA 0.155 62.506 62.300 0.085 0.000 0.840 263 V CB 1.184 33.058 31.823 0.086 0.000 0.994 263 V HN 0.668 nan 8.190 nan 0.000 0.431 264 S N 3.797 119.522 115.700 0.042 0.000 2.517 264 S HA 0.370 4.842 4.470 0.004 0.000 0.214 264 S C 0.262 174.874 174.600 0.020 0.000 0.991 264 S CA -0.067 58.155 58.200 0.037 0.000 0.906 264 S CB 0.259 63.478 63.200 0.031 0.000 0.789 264 S HN 0.656 nan 8.310 nan 0.000 0.513 265 M N 0.790 120.386 119.600 -0.008 0.000 2.414 265 M HA 0.544 5.026 4.480 0.004 0.000 0.287 265 M C -2.564 173.684 176.300 -0.087 0.000 1.181 265 M CA -0.624 54.649 55.300 -0.045 0.000 0.933 265 M CB 1.832 34.388 32.600 -0.073 0.000 1.732 265 M HN 0.138 nan 8.290 nan 0.000 0.486 266 I N 4.022 124.547 120.570 -0.075 0.000 2.534 266 I HA 0.328 4.500 4.170 0.004 0.000 0.288 266 I C -0.786 175.261 176.117 -0.117 0.000 1.077 266 I CA -0.502 60.764 61.300 -0.055 0.000 1.051 266 I CB 2.068 40.142 38.000 0.122 0.000 1.234 266 I HN 0.791 nan 8.210 nan 0.000 0.425 267 D N 5.319 125.576 120.400 -0.239 0.000 2.708 267 D HA -0.238 4.404 4.640 0.004 0.000 0.236 267 D C -0.128 176.068 176.300 -0.175 0.000 1.146 267 D CA 1.186 55.049 54.000 -0.229 0.000 0.662 267 D CB -0.884 39.916 40.800 0.001 0.000 1.059 267 D HN 0.811 nan 8.370 nan 0.000 0.428 268 W N -1.997 119.272 121.300 -0.051 0.000 3.520 268 W HA -0.319 4.343 4.660 0.002 0.000 0.305 268 W C 0.726 177.186 176.519 -0.098 0.000 1.150 268 W CA 0.351 57.660 57.345 -0.060 0.000 0.656 268 W CB -2.082 27.346 29.460 -0.054 0.000 2.198 268 W HN 0.152 nan 8.180 nan 0.000 1.417 269 R N 1.541 122.005 120.500 -0.060 0.000 2.310 269 R HA 0.305 4.648 4.340 0.004 0.000 0.324 269 R C -2.011 174.252 176.300 -0.061 0.000 0.955 269 R CA -1.886 54.143 56.100 -0.118 0.000 0.830 269 R CB 0.888 30.962 30.300 -0.377 0.000 1.154 269 R HN -0.260 nan 8.270 nan 0.000 0.458 270 P HA 0.018 nan 4.420 nan 0.000 0.268 270 P C -0.379 176.935 177.300 0.023 0.000 1.204 270 P CA -0.022 63.085 63.100 0.012 0.000 0.768 270 P CB 0.806 32.521 31.700 0.024 0.000 0.842 271 I N 2.796 123.391 120.570 0.041 0.000 2.312 271 I HA 0.230 4.402 4.170 0.004 0.000 0.291 271 I C 1.740 177.897 176.117 0.067 0.000 1.031 271 I CA 0.548 61.888 61.300 0.066 0.000 1.293 271 I CB -0.439 37.610 38.000 0.082 0.000 1.403 271 I HN 0.754 nan 8.210 nan 0.000 0.484 272 G N 7.881 116.723 108.800 0.070 0.000 2.629 272 G HA2 -0.388 3.574 3.960 0.004 0.000 0.313 272 G HA3 -0.388 3.574 3.960 0.004 0.000 0.313 272 G C 1.036 175.968 174.900 0.053 0.000 1.217 272 G CA 0.710 45.850 45.100 0.068 0.000 0.994 272 G HN 0.766 nan 8.290 nan 0.000 0.549 273 K N 1.918 122.349 120.400 0.053 0.000 2.442 273 K HA 0.306 4.629 4.320 0.004 0.000 0.198 273 K C 1.814 178.438 176.600 0.039 0.000 1.042 273 K CA 1.516 57.829 56.287 0.043 0.000 0.958 273 K CB -0.220 32.305 32.500 0.042 0.000 0.766 273 K HN 2.428 nan 8.250 nan 0.000 0.474 274 G N 1.056 109.881 108.800 0.042 0.000 2.157 274 G HA2 -0.274 3.689 3.960 0.004 0.000 0.239 274 G HA3 -0.274 3.689 3.960 0.004 0.000 0.239 274 G C 0.178 175.100 174.900 0.037 0.000 0.982 274 G CA 0.517 45.639 45.100 0.038 0.000 0.650 274 G HN 0.729 nan 8.290 nan 0.000 0.527 275 T N -3.051 111.527 114.554 0.039 0.000 2.787 275 T HA 0.858 5.210 4.350 0.004 0.000 0.297 275 T C 0.301 175.024 174.700 0.038 0.000 1.221 275 T CA 0.381 62.502 62.100 0.035 0.000 1.006 275 T CB 1.438 70.325 68.868 0.031 0.000 1.328 275 T HN 1.881 nan 8.240 nan 0.000 0.509 276 A N 0.252 123.092 122.820 0.033 0.000 2.565 276 A HA 0.550 4.872 4.320 0.004 0.000 0.237 276 A C 0.916 178.516 177.584 0.026 0.000 1.053 276 A CA 0.318 52.372 52.037 0.029 0.000 0.755 276 A CB -0.875 18.134 19.000 0.015 0.000 0.980 276 A HN 1.369 nan 8.150 nan 0.000 0.506 277 G N 1.743 110.560 108.800 0.028 0.000 2.462 277 G HA2 0.541 4.503 3.960 0.004 0.000 0.319 277 G HA3 0.541 4.503 3.960 0.004 0.000 0.319 277 G C -1.113 173.787 174.900 0.000 0.000 1.171 277 G CA -0.959 44.158 45.100 0.028 0.000 0.920 277 G HN 0.484 nan 8.290 nan 0.000 0.499 278 P HA -0.136 nan 4.420 nan 0.000 0.215 278 P C 1.939 179.228 177.300 -0.018 0.000 1.153 278 P CA 0.967 64.073 63.100 0.010 0.000 0.853 278 P CB 0.150 31.874 31.700 0.039 0.000 0.788 279 V N 1.007 120.899 119.914 -0.037 0.000 2.295 279 V HA -0.213 3.909 4.120 0.004 0.000 0.246 279 V C 2.956 178.857 176.094 -0.322 0.000 1.049 279 V CA 2.334 64.545 62.300 -0.148 0.000 1.024 279 V CB -1.784 29.922 31.823 -0.195 0.000 0.648 279 V HN 0.115 nan 8.190 nan 0.000 0.447 280 A N -0.305 122.310 122.820 -0.343 0.000 1.902 280 A HA -0.126 4.196 4.320 0.004 0.000 0.217 280 A C 2.221 179.591 177.584 -0.358 0.000 1.181 280 A CA 1.685 53.382 52.037 -0.566 0.000 0.623 280 A CB -0.529 18.262 19.000 -0.349 0.000 0.818 280 A HN 0.501 nan 8.150 nan 0.000 0.443 281 L N -1.234 119.879 121.223 -0.184 0.000 2.093 281 L HA -0.147 4.195 4.340 0.004 0.000 0.208 281 L C 2.801 179.612 176.870 -0.098 0.000 1.085 281 L CA 1.658 56.432 54.840 -0.109 0.000 0.755 281 L CB -0.422 41.607 42.059 -0.051 0.000 0.904 281 L HN 0.452 nan 8.230 nan 0.000 0.435 282 R N 0.516 120.961 120.500 -0.091 0.000 2.075 282 R HA -0.122 4.220 4.340 0.004 0.000 0.232 282 R C 2.347 178.607 176.300 -0.067 0.000 1.126 282 R CA 1.150 57.227 56.100 -0.038 0.000 0.963 282 R CB -0.136 30.184 30.300 0.033 0.000 0.858 282 R HN 0.287 nan 8.270 nan 0.000 0.435 283 L N 0.331 121.445 121.223 -0.183 0.000 2.046 283 L HA -0.169 4.173 4.340 0.004 0.000 0.208 283 L C 2.899 179.672 176.870 -0.162 0.000 1.077 283 L CA 1.488 56.197 54.840 -0.218 0.000 0.747 283 L CB -0.497 41.270 42.059 -0.487 0.000 0.896 283 L HN 0.280 nan 8.230 nan 0.000 0.432 284 R N 0.391 120.774 120.500 -0.196 0.000 2.073 284 R HA -0.244 4.098 4.340 0.004 0.000 0.234 284 R C 2.248 178.543 176.300 -0.007 0.000 1.134 284 R CA 1.936 57.972 56.100 -0.106 0.000 0.952 284 R CB -0.089 30.146 30.300 -0.109 0.000 0.850 284 R HN 0.223 nan 8.270 nan 0.000 0.433 285 E N 0.181 120.367 120.200 -0.023 0.000 2.051 285 E HA -0.131 4.221 4.350 0.004 0.000 0.192 285 E C 1.848 178.450 176.600 0.004 0.000 0.991 285 E CA 1.811 58.209 56.400 -0.003 0.000 0.799 285 E CB -0.248 29.450 29.700 -0.003 0.000 0.748 285 E HN 0.210 nan 8.360 nan 0.000 0.449 286 V N 0.451 120.377 119.914 0.020 0.000 2.427 286 V HA -0.225 3.897 4.120 0.004 0.000 0.248 286 V C 2.172 178.279 176.094 0.021 0.000 1.051 286 V CA 1.970 64.297 62.300 0.044 0.000 1.048 286 V CB -0.801 31.073 31.823 0.085 0.000 0.666 286 V HN 0.408 nan 8.190 nan 0.000 0.456 287 Y N 0.530 120.756 120.300 -0.123 0.000 2.181 287 Y HA -0.220 4.332 4.550 0.004 0.000 0.288 287 Y C 2.220 177.953 175.900 -0.279 0.000 1.146 287 Y CA 1.673 59.648 58.100 -0.208 0.000 1.164 287 Y CB -0.134 38.183 38.460 -0.237 0.000 0.982 287 Y HN 0.146 nan 8.280 nan 0.000 0.515 288 L N -0.008 121.101 121.223 -0.191 0.000 2.083 288 L HA -0.204 4.138 4.340 0.004 0.000 0.209 288 L C 2.288 178.977 176.870 -0.302 0.000 1.083 288 L CA 1.681 56.335 54.840 -0.310 0.000 0.752 288 L CB -0.530 41.467 42.059 -0.103 0.000 0.899 288 L HN 0.289 nan 8.230 nan 0.000 0.433 289 E N 0.103 120.207 120.200 -0.159 0.000 2.106 289 E HA -0.186 4.166 4.350 0.004 0.000 0.192 289 E C 2.307 178.852 176.600 -0.092 0.000 0.984 289 E CA 1.070 57.419 56.400 -0.086 0.000 0.806 289 E CB -0.112 29.582 29.700 -0.010 0.000 0.750 289 E HN 0.495 nan 8.360 nan 0.000 0.458 290 A N 1.067 123.810 122.820 -0.129 0.000 1.873 290 A HA -0.140 4.182 4.320 0.004 0.000 0.215 290 A C 2.511 179.991 177.584 -0.173 0.000 1.186 290 A CA 1.544 53.560 52.037 -0.035 0.000 0.616 290 A CB -0.831 18.145 19.000 -0.041 0.000 0.823 290 A HN 0.245 nan 8.150 nan 0.000 0.442 291 V N -1.740 117.803 119.914 -0.619 0.000 2.809 291 V HA -0.086 4.036 4.120 0.004 0.000 0.256 291 V C 1.891 177.720 176.094 -0.442 0.000 1.080 291 V CA 2.198 64.038 62.300 -0.766 0.000 1.102 291 V CB -1.628 29.194 31.823 -1.669 0.000 0.705 291 V HN 0.656 nan 8.190 nan 0.000 0.475 292 T N -2.725 111.636 114.554 -0.321 0.000 3.163 292 T HA 0.466 4.818 4.350 0.004 0.000 0.252 292 T C 1.484 176.186 174.700 0.005 0.000 1.056 292 T CA 0.472 62.503 62.100 -0.116 0.000 0.947 292 T CB -0.113 68.705 68.868 -0.083 0.000 1.016 292 T HN 1.607 nan 8.240 nan 0.000 0.554 293 G N 2.325 111.140 108.800 0.025 0.000 2.176 293 G HA2 -0.261 3.702 3.960 0.004 0.000 0.252 293 G HA3 -0.261 3.702 3.960 0.004 0.000 0.252 293 G C 0.897 175.853 174.900 0.094 0.000 1.024 293 G CA 0.002 45.178 45.100 0.125 0.000 0.755 293 G HN 0.472 nan 8.290 nan 0.000 0.507 294 R N -0.537 119.994 120.500 0.052 0.000 2.312 294 R HA 0.150 4.492 4.340 0.004 0.000 0.205 294 R C 0.765 177.088 176.300 0.037 0.000 0.904 294 R CA 0.219 56.342 56.100 0.038 0.000 1.052 294 R CB 0.218 30.530 30.300 0.020 0.000 1.014 294 R HN 0.414 nan 8.270 nan 0.000 0.503 295 R N 0.930 121.467 120.500 0.062 0.000 2.310 295 R HA 0.293 4.635 4.340 0.004 0.000 0.316 295 R C -2.172 174.111 176.300 -0.028 0.000 1.004 295 R CA -2.064 54.055 56.100 0.032 0.000 0.900 295 R CB 1.262 31.654 30.300 0.153 0.000 1.152 295 R HN -0.172 nan 8.270 nan 0.000 0.513 296 P HA -0.230 nan 4.420 nan 0.000 0.217 296 P C 1.197 178.388 177.300 -0.181 0.000 1.148 296 P CA 1.198 64.247 63.100 -0.086 0.000 0.828 296 P CB 0.329 31.980 31.700 -0.081 0.000 0.783 297 E N -0.724 119.274 120.200 -0.337 0.000 2.267 297 E HA -0.208 4.144 4.350 0.004 0.000 0.197 297 E C 0.769 176.957 176.600 -0.687 0.000 0.998 297 E CA 1.429 57.499 56.400 -0.550 0.000 0.830 297 E CB -1.023 28.213 29.700 -0.774 0.000 0.751 297 E HN 0.450 nan 8.360 nan 0.000 0.491 298 Y N 0.010 120.164 120.300 -0.242 0.000 2.584 298 Y HA 0.221 4.773 4.550 0.004 0.000 0.254 298 Y C 1.833 177.629 175.900 -0.173 0.000 1.177 298 Y CA -0.299 57.559 58.100 -0.403 0.000 1.216 298 Y CB 0.663 38.949 38.460 -0.290 0.000 1.172 298 Y HN -0.003 nan 8.280 nan 0.000 0.529 299 E N 1.173 121.379 120.200 0.010 0.000 2.209 299 E HA -0.153 4.199 4.350 0.004 0.000 0.196 299 E C 2.385 179.038 176.600 0.089 0.000 0.993 299 E CA 1.494 57.949 56.400 0.092 0.000 0.819 299 E CB -0.348 29.392 29.700 0.068 0.000 0.745 299 E HN 0.507 nan 8.360 nan 0.000 0.477 300 G N -0.525 108.268 108.800 -0.011 0.000 2.470 300 G HA2 -0.217 3.745 3.960 0.004 0.000 0.220 300 G HA3 -0.217 3.745 3.960 0.004 0.000 0.220 300 G C 0.819 175.787 174.900 0.114 0.000 1.121 300 G CA 0.618 45.722 45.100 0.006 0.000 0.766 300 G HN 0.273 nan 8.290 nan 0.000 0.553 301 W N -0.166 121.138 121.300 0.007 0.000 2.905 301 W HA 0.407 5.069 4.660 0.003 0.000 0.251 301 W C 0.053 176.474 176.519 -0.164 0.000 1.305 301 W CA -0.506 56.750 57.345 -0.149 0.000 1.465 301 W CB -0.367 28.976 29.460 -0.195 0.000 1.122 301 W HN -0.033 nan 8.180 nan 0.000 0.659 302 L N 0.093 121.409 121.223 0.155 0.000 2.322 302 L HA 0.357 4.699 4.340 0.004 0.000 0.279 302 L C 0.429 177.255 176.870 -0.074 0.000 1.036 302 L CA 0.130 54.962 54.840 -0.013 0.000 0.807 302 L CB 1.467 43.427 42.059 -0.165 0.000 1.226 302 L HN -0.418 nan 8.230 nan 0.000 0.433 303 T N 2.236 116.703 114.554 -0.145 0.000 2.934 303 T HA 0.398 4.751 4.350 0.004 0.000 0.328 303 T C -0.730 173.903 174.700 -0.113 0.000 1.068 303 T CA -0.342 61.722 62.100 -0.060 0.000 1.018 303 T CB -0.104 68.746 68.868 -0.029 0.000 1.009 303 T HN 0.101 nan 8.240 nan 0.000 0.471 304 Y N 2.015 122.339 120.300 0.040 0.000 2.402 304 Y HA 0.170 4.722 4.550 0.004 0.000 0.333 304 Y C 1.775 177.688 175.900 0.022 0.000 1.076 304 Y CA -0.674 57.448 58.100 0.035 0.000 1.299 304 Y CB 0.582 39.061 38.460 0.032 0.000 1.197 304 Y HN 0.506 nan 8.280 nan 0.000 0.517 305 V N -0.576 119.416 119.914 0.131 0.000 3.141 305 V HA -0.042 4.080 4.120 0.004 0.000 0.265 305 V C 0.431 176.572 176.094 0.078 0.000 1.126 305 V CA 0.767 63.113 62.300 0.076 0.000 1.141 305 V CB -0.622 31.227 31.823 0.043 0.000 0.743 305 V HN 0.637 nan 8.190 nan 0.000 0.492 306 N N 0.000 118.766 118.700 0.110 0.000 1.763 306 N HA 0.000 4.742 4.740 0.004 0.000 0.220 306 N CA 0.000 53.091 53.050 0.069 0.000 0.885 306 N CB 0.000 38.523 38.487 0.060 0.000 1.341 306 N HN 0.000 nan 8.380 nan 0.000 0.667