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 1zej_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXKVFVIGAG LXGRGIAIAI ASKHEVVLQD VSEKALEAAR EQIPEELLSK DATA SEQUENCE IEFTTTLEKV KDCDIVXEAV FEDLNTKVEV LREVERLTNA PLCSNTSVIS DATA SEQUENCE VDDIAERLDS PSRFLGVHWX NPPHVXPLVE IVISRFTDSK TVAFVEGFLR DATA SEQUENCE ELGKEVVVCK GQSLVNRFNA AVLSEASRXI EEGVRAEDVD RVWKHHLGLL DATA SEQUENCE YTLFGPLGNL DYIGLDVAYY ASLYLYKRFG DEKFKPPEWL QEKIKKGEVG DATA SEQUENCE VKAGKGIYEY GPKAYEERVE RLKKLLRFLG LE 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.507 175.328 0.298 0.000 0.993 0 H CA 0.000 56.206 56.048 0.264 0.000 1.023 0 H CB 0.000 29.839 29.762 0.128 0.000 1.292 3 V N 4.712 124.646 119.914 0.032 0.000 2.495 3 V HA 0.490 4.611 4.120 0.002 0.000 0.298 3 V C -0.651 175.480 176.094 0.062 0.000 1.031 3 V CA -0.773 61.537 62.300 0.018 0.000 0.871 3 V CB 1.364 33.192 31.823 0.008 0.000 0.988 3 V HN 0.652 nan 8.190 nan 0.000 0.432 4 F N 4.797 124.723 119.950 -0.040 0.000 2.410 4 F HA 0.637 5.165 4.527 0.002 0.000 0.349 4 F C -0.095 175.691 175.800 -0.023 0.000 1.117 4 F CA -0.245 57.736 58.000 -0.032 0.000 1.104 4 F CB 1.352 40.338 39.000 -0.024 0.000 1.122 4 F HN 0.257 nan 8.300 nan 0.000 0.483 5 V N 7.764 127.548 119.914 -0.216 0.000 2.409 5 V HA 0.348 4.469 4.120 0.002 0.000 0.291 5 V C -0.033 175.989 176.094 -0.120 0.000 1.020 5 V CA -0.765 61.473 62.300 -0.103 0.000 0.848 5 V CB 1.448 33.182 31.823 -0.148 0.000 0.990 5 V HN 0.521 nan 8.190 nan 0.000 0.430 6 I N 4.570 125.180 120.570 0.068 0.000 2.297 6 I HA 0.731 4.902 4.170 0.002 0.000 0.291 6 I C 0.721 176.874 176.117 0.061 0.000 1.033 6 I CA -0.008 61.357 61.300 0.109 0.000 1.253 6 I CB 1.202 39.325 38.000 0.206 0.000 1.396 6 I HN 0.872 nan 8.210 nan 0.000 0.476 7 G N 4.341 113.162 108.800 0.034 0.000 3.400 7 G HA2 0.150 4.111 3.960 0.002 0.000 0.679 7 G HA3 0.150 4.111 3.960 0.002 0.000 0.679 7 G C -0.278 174.630 174.900 0.014 0.000 1.239 7 G CA -0.342 44.783 45.100 0.040 0.000 1.049 7 G HN 0.857 nan 8.290 nan 0.000 0.539 8 A N 1.562 124.398 122.820 0.027 0.000 2.545 8 A HA 0.751 5.072 4.320 0.002 0.000 0.277 8 A C 1.529 179.133 177.584 0.032 0.000 1.301 8 A CA 1.200 53.254 52.037 0.028 0.000 0.935 8 A CB -0.135 18.899 19.000 0.058 0.000 1.093 8 A HN 2.075 nan 8.150 nan 0.000 0.519 9 G N -0.572 108.248 108.800 0.034 0.000 2.570 9 G HA2 0.411 4.372 3.960 0.002 0.000 0.276 9 G HA3 0.411 4.372 3.960 0.002 0.000 0.276 9 G C 0.368 175.282 174.900 0.024 0.000 1.346 9 G CA -0.355 44.767 45.100 0.038 0.000 1.034 9 G HN 0.498 nan 8.290 nan 0.000 0.512 13 R N 0.681 121.138 120.500 -0.071 0.000 2.083 13 R HA -0.029 4.313 4.340 0.002 0.000 0.237 13 R C 2.562 178.790 176.300 -0.120 0.000 1.137 13 R CA 2.382 58.442 56.100 -0.067 0.000 0.951 13 R CB -0.603 29.687 30.300 -0.017 0.000 0.851 13 R HN 0.336 nan 8.270 nan 0.000 0.434 14 G N 0.558 109.305 108.800 -0.087 0.000 2.402 14 G HA2 -0.207 3.755 3.960 0.002 0.000 0.216 14 G HA3 -0.207 3.755 3.960 0.002 0.000 0.216 14 G C 1.449 176.243 174.900 -0.178 0.000 1.162 14 G CA 0.729 45.813 45.100 -0.026 0.000 0.777 14 G HN 0.267 nan 8.290 nan 0.000 0.539 15 I N 1.409 121.751 120.570 -0.380 0.000 2.226 15 I HA -0.162 4.009 4.170 0.002 0.000 0.245 15 I C 3.280 179.167 176.117 -0.383 0.000 1.100 15 I CA 0.971 61.850 61.300 -0.701 0.000 1.374 15 I CB -0.179 37.324 38.000 -0.828 0.000 1.057 15 I HN 0.232 nan 8.210 nan 0.000 0.413 16 A N 0.977 123.643 122.820 -0.256 0.000 1.908 16 A HA -0.180 4.141 4.320 0.002 0.000 0.218 16 A C 2.296 179.783 177.584 -0.161 0.000 1.181 16 A CA 1.573 53.498 52.037 -0.187 0.000 0.627 16 A CB -0.826 18.054 19.000 -0.200 0.000 0.818 16 A HN 0.397 nan 8.150 nan 0.000 0.445 17 I N -0.373 120.076 120.570 -0.202 0.000 2.252 17 I HA -0.256 3.915 4.170 0.002 0.000 0.245 17 I C 2.982 179.028 176.117 -0.118 0.000 1.102 17 I CA 0.990 62.159 61.300 -0.218 0.000 1.385 17 I CB -0.372 37.345 38.000 -0.472 0.000 1.064 17 I HN 0.352 nan 8.210 nan 0.000 0.414 18 A N 1.047 123.821 122.820 -0.076 0.000 1.908 18 A HA -0.181 4.141 4.320 0.002 0.000 0.218 18 A C 2.298 179.920 177.584 0.063 0.000 1.181 18 A CA 1.640 53.703 52.037 0.044 0.000 0.627 18 A CB -0.811 18.229 19.000 0.067 0.000 0.818 18 A HN 0.401 nan 8.150 nan 0.000 0.445 19 I N -0.536 120.067 120.570 0.055 0.000 2.439 19 I HA -0.167 4.004 4.170 0.002 0.000 0.251 19 I C 2.764 178.954 176.117 0.123 0.000 1.139 19 I CA 0.828 62.232 61.300 0.174 0.000 1.438 19 I CB -0.235 37.914 38.000 0.247 0.000 1.085 19 I HN 0.339 nan 8.210 nan 0.000 0.427 20 A N 0.824 123.664 122.820 0.032 0.000 2.172 20 A HA -0.162 4.159 4.320 0.002 0.000 0.216 20 A C 2.438 180.011 177.584 -0.018 0.000 1.154 20 A CA 1.558 53.597 52.037 0.004 0.000 0.701 20 A CB -0.644 18.330 19.000 -0.044 0.000 0.789 20 A HN 0.537 nan 8.150 nan 0.000 0.465 21 S N -0.322 115.363 115.700 -0.024 0.000 2.383 21 S HA -0.178 4.293 4.470 0.002 0.000 0.229 21 S C 1.523 176.065 174.600 -0.097 0.000 1.030 21 S CA 1.804 59.976 58.200 -0.047 0.000 1.002 21 S CB -0.129 63.051 63.200 -0.032 0.000 0.829 21 S HN 0.477 nan 8.310 nan 0.000 0.467 22 K N -0.471 119.830 120.400 -0.165 0.000 2.464 22 K HA 0.388 4.709 4.320 0.002 0.000 0.206 22 K C 0.072 176.373 176.600 -0.499 0.000 1.186 22 K CA 0.181 56.240 56.287 -0.379 0.000 0.990 22 K CB 0.629 32.780 32.500 -0.581 0.000 1.003 22 K HN 0.475 nan 8.250 nan 0.000 0.562 23 H N -0.070 119.026 119.070 0.043 0.000 2.949 23 H HA 0.345 4.903 4.556 0.002 0.000 0.356 23 H C -0.729 174.625 175.328 0.043 0.000 1.212 23 H CA -0.766 55.328 56.048 0.076 0.000 1.136 23 H CB 1.314 31.179 29.762 0.172 0.000 1.869 23 H HN -0.076 nan 8.280 nan 0.000 0.556 24 E N 0.840 121.154 120.200 0.190 0.000 2.343 24 E HA 0.417 4.769 4.350 0.002 0.000 0.269 24 E C -0.677 175.957 176.600 0.056 0.000 1.047 24 E CA -0.566 55.883 56.400 0.082 0.000 0.874 24 E CB 1.650 31.386 29.700 0.060 0.000 1.033 24 E HN 0.084 nan 8.360 nan 0.000 0.409 25 V N 2.757 122.653 119.914 -0.030 0.000 2.656 25 V HA 0.260 4.381 4.120 0.002 0.000 0.307 25 V C -0.495 175.482 176.094 -0.194 0.000 1.051 25 V CA -0.895 61.347 62.300 -0.097 0.000 0.893 25 V CB 2.052 33.795 31.823 -0.133 0.000 0.999 25 V HN 0.385 nan 8.190 nan 0.000 0.426 26 V N 5.438 125.206 119.914 -0.245 0.000 2.347 26 V HA 0.442 4.563 4.120 0.002 0.000 0.280 26 V C -0.434 175.277 176.094 -0.638 0.000 1.021 26 V CA -0.484 61.568 62.300 -0.413 0.000 0.847 26 V CB 1.440 33.050 31.823 -0.354 0.000 0.990 26 V HN 0.632 nan 8.190 nan 0.000 0.444 27 L N 5.222 126.111 121.223 -0.557 0.000 2.280 27 L HA 0.547 4.888 4.340 0.002 0.000 0.287 27 L C -0.271 176.391 176.870 -0.346 0.000 1.023 27 L CA 0.388 54.952 54.840 -0.459 0.000 0.819 27 L CB 1.300 43.105 42.059 -0.424 0.000 1.212 27 L HN 0.714 nan 8.230 nan 0.000 0.420 28 Q N 4.362 123.961 119.800 -0.335 0.000 2.309 28 Q HA 0.437 4.778 4.340 0.002 0.000 0.264 28 Q C -1.862 174.134 176.000 -0.007 0.000 1.008 28 Q CA -0.389 55.332 55.803 -0.136 0.000 0.853 28 Q CB 2.018 30.721 28.738 -0.059 0.000 1.314 28 Q HN 0.777 nan 8.270 nan 0.000 0.448 29 D N 1.816 122.240 120.400 0.040 0.000 2.803 29 D HA 0.073 4.715 4.640 0.002 0.000 0.218 29 D C 0.847 177.181 176.300 0.056 0.000 1.245 29 D CA -0.258 53.774 54.000 0.053 0.000 0.821 29 D CB 2.163 42.992 40.800 0.049 0.000 1.626 29 D HN 0.378 nan 8.370 nan 0.000 0.487 30 V N 0.900 120.846 119.914 0.052 0.000 2.759 30 V HA 0.033 4.154 4.120 0.002 0.000 0.256 30 V C 1.002 177.115 176.094 0.032 0.000 1.080 30 V CA 1.028 63.354 62.300 0.042 0.000 1.101 30 V CB -0.315 31.529 31.823 0.035 0.000 0.698 30 V HN 0.337 nan 8.190 nan 0.000 0.477 31 S N 0.220 115.938 115.700 0.030 0.000 2.410 31 S HA 0.286 4.757 4.470 0.002 0.000 0.304 31 S C 0.888 175.500 174.600 0.020 0.000 1.095 31 S CA -0.455 57.758 58.200 0.021 0.000 1.089 31 S CB 0.886 64.097 63.200 0.019 0.000 0.968 31 S HN 0.577 nan 8.310 nan 0.000 0.480 32 E N 3.695 123.902 120.200 0.012 0.000 2.204 32 E HA -0.143 4.209 4.350 0.002 0.000 0.195 32 E C 2.431 179.022 176.600 -0.015 0.000 0.990 32 E CA 1.290 57.691 56.400 0.002 0.000 0.821 32 E CB -0.068 29.630 29.700 -0.002 0.000 0.750 32 E HN 0.807 nan 8.360 nan 0.000 0.477 33 K N 0.880 121.273 120.400 -0.011 0.000 2.057 33 K HA 0.040 4.362 4.320 0.002 0.000 0.206 33 K C 2.096 178.686 176.600 -0.017 0.000 1.050 33 K CA 1.232 57.507 56.287 -0.019 0.000 0.935 33 K CB -0.886 31.607 32.500 -0.011 0.000 0.715 33 K HN 0.195 nan 8.250 nan 0.000 0.439 34 A N 0.920 123.740 122.820 0.000 0.000 1.902 34 A HA 0.040 4.361 4.320 0.002 0.000 0.217 34 A C 2.469 180.060 177.584 0.013 0.000 1.181 34 A CA 1.479 53.523 52.037 0.011 0.000 0.623 34 A CB -0.342 18.674 19.000 0.027 0.000 0.818 34 A HN 0.433 nan 8.150 nan 0.000 0.443 35 L N -0.791 120.441 121.223 0.015 0.000 2.056 35 L HA -0.193 4.149 4.340 0.002 0.000 0.207 35 L C 2.607 179.391 176.870 -0.143 0.000 1.078 35 L CA 1.578 56.434 54.840 0.026 0.000 0.749 35 L CB -0.599 41.493 42.059 0.055 0.000 0.901 35 L HN 0.470 nan 8.230 nan 0.000 0.433 36 E N 0.172 120.288 120.200 -0.140 0.000 2.072 36 E HA -0.201 4.150 4.350 0.002 0.000 0.191 36 E C 2.317 178.832 176.600 -0.141 0.000 0.985 36 E CA 1.111 57.401 56.400 -0.183 0.000 0.801 36 E CB -0.138 29.489 29.700 -0.122 0.000 0.750 36 E HN 0.494 nan 8.360 nan 0.000 0.452 37 A N 1.569 124.343 122.820 -0.077 0.000 1.902 37 A HA -0.104 4.217 4.320 0.002 0.000 0.217 37 A C 2.400 179.961 177.584 -0.039 0.000 1.181 37 A CA 1.626 53.635 52.037 -0.047 0.000 0.623 37 A CB -0.585 18.403 19.000 -0.020 0.000 0.818 37 A HN 0.288 nan 8.150 nan 0.000 0.443 38 A N -0.121 122.687 122.820 -0.019 0.000 1.902 38 A HA -0.192 4.129 4.320 0.002 0.000 0.217 38 A C 2.250 179.851 177.584 0.029 0.000 1.181 38 A CA 1.863 53.925 52.037 0.042 0.000 0.623 38 A CB -0.517 18.571 19.000 0.147 0.000 0.818 38 A HN 0.578 nan 8.150 nan 0.000 0.443 39 R N 0.536 120.950 120.500 -0.144 0.000 2.096 39 R HA -0.189 4.153 4.340 0.002 0.000 0.235 39 R C 2.043 178.278 176.300 -0.108 0.000 1.127 39 R CA 1.843 57.781 56.100 -0.270 0.000 0.968 39 R CB -0.333 29.518 30.300 -0.748 0.000 0.861 39 R HN 0.799 nan 8.270 nan 0.000 0.440 40 E N -0.531 119.607 120.200 -0.103 0.000 2.427 40 E HA -0.142 4.209 4.350 0.002 0.000 0.196 40 E C 1.103 177.686 176.600 -0.029 0.000 1.028 40 E CA 0.449 56.813 56.400 -0.061 0.000 0.864 40 E CB 0.171 29.834 29.700 -0.061 0.000 0.813 40 E HN 0.369 nan 8.360 nan 0.000 0.514 41 Q N 0.370 120.160 119.800 -0.017 0.000 2.356 41 Q HA 0.262 4.603 4.340 0.002 0.000 0.205 41 Q C 0.429 176.420 176.000 -0.015 0.000 0.901 41 Q CA 0.132 55.931 55.803 -0.008 0.000 0.938 41 Q CB 0.696 29.434 28.738 -0.001 0.000 1.081 41 Q HN 0.375 nan 8.270 nan 0.000 0.517 42 I N 2.780 123.350 120.570 -0.000 0.000 2.396 42 I HA 0.152 4.323 4.170 0.002 0.000 0.292 42 I C -2.079 174.031 176.117 -0.011 0.000 0.999 42 I CA -2.104 59.191 61.300 -0.009 0.000 1.310 42 I CB 1.114 39.152 38.000 0.064 0.000 1.404 42 I HN -0.168 nan 8.210 nan 0.000 0.496 43 P HA -0.015 nan 4.420 nan 0.000 0.265 43 P C 0.429 177.727 177.300 -0.003 0.000 1.193 43 P CA 0.063 63.153 63.100 -0.018 0.000 0.765 43 P CB 0.612 32.296 31.700 -0.026 0.000 0.823 44 E N 1.842 122.043 120.200 0.001 0.000 2.118 44 E HA -0.257 4.094 4.350 0.002 0.000 0.195 44 E C 1.031 177.636 176.600 0.008 0.000 0.992 44 E CA 1.357 57.761 56.400 0.007 0.000 0.804 44 E CB 0.066 29.768 29.700 0.003 0.000 0.741 44 E HN 0.464 nan 8.360 nan 0.000 0.458 45 E N 0.182 120.383 120.200 0.002 0.000 2.265 45 E HA -0.151 4.200 4.350 0.002 0.000 0.196 45 E C 1.722 178.321 176.600 -0.002 0.000 0.996 45 E CA 0.762 57.161 56.400 -0.001 0.000 0.832 45 E CB -0.092 29.605 29.700 -0.005 0.000 0.756 45 E HN 0.356 nan 8.360 nan 0.000 0.491 46 L N -0.018 121.203 121.223 -0.004 0.000 2.558 46 L HA 0.110 4.452 4.340 0.002 0.000 0.225 46 L C 1.767 178.639 176.870 0.003 0.000 1.128 46 L CA 0.070 54.904 54.840 -0.011 0.000 0.868 46 L CB -0.089 41.952 42.059 -0.031 0.000 1.006 46 L HN 0.144 nan 8.230 nan 0.000 0.454 47 L N -0.180 121.062 121.223 0.032 0.000 2.275 47 L HA -0.140 4.201 4.340 0.002 0.000 0.215 47 L C 2.736 179.641 176.870 0.059 0.000 1.119 47 L CA 1.218 56.106 54.840 0.080 0.000 0.790 47 L CB -0.325 41.796 42.059 0.103 0.000 0.919 47 L HN 0.391 nan 8.230 nan 0.000 0.443 48 S N -0.847 114.871 115.700 0.029 0.000 2.474 48 S HA -0.105 4.367 4.470 0.002 0.000 0.235 48 S C 1.704 176.307 174.600 0.004 0.000 0.997 48 S CA 0.582 58.794 58.200 0.020 0.000 0.949 48 S CB -0.108 63.099 63.200 0.013 0.000 0.766 48 S HN 0.355 nan 8.310 nan 0.000 0.517 49 K N 0.397 120.790 120.400 -0.011 0.000 2.374 49 K HA 0.392 4.714 4.320 0.002 0.000 0.196 49 K C -0.124 176.433 176.600 -0.071 0.000 1.023 49 K CA 0.103 56.375 56.287 -0.025 0.000 1.103 49 K CB 0.349 32.838 32.500 -0.018 0.000 0.848 49 K HN 0.472 nan 8.250 nan 0.000 0.528 50 I N 1.586 122.085 120.570 -0.118 0.000 2.406 50 I HA 0.153 4.325 4.170 0.002 0.000 0.290 50 I C -0.229 175.684 176.117 -0.341 0.000 0.999 50 I CA -0.712 60.410 61.300 -0.298 0.000 1.124 50 I CB 1.963 39.692 38.000 -0.451 0.000 1.289 50 I HN -0.038 nan 8.210 nan 0.000 0.441 51 E N 6.362 126.357 120.200 -0.342 0.000 2.175 51 E HA 0.442 4.793 4.350 0.002 0.000 0.278 51 E C -1.541 174.826 176.600 -0.387 0.000 0.969 51 E CA -0.575 55.697 56.400 -0.213 0.000 0.796 51 E CB 1.026 30.668 29.700 -0.096 0.000 1.104 51 E HN 0.325 nan 8.360 nan 0.000 0.395 52 F N 2.496 122.409 119.950 -0.062 0.000 2.420 52 F HA 0.431 4.960 4.527 0.002 0.000 0.342 52 F C 0.677 176.446 175.800 -0.051 0.000 1.113 52 F CA -0.336 57.623 58.000 -0.070 0.000 1.059 52 F CB 2.152 41.121 39.000 -0.052 0.000 1.128 52 F HN 0.316 nan 8.300 nan 0.000 0.475 53 T N -0.393 114.213 114.554 0.087 0.000 2.821 53 T HA 0.355 4.706 4.350 0.002 0.000 0.306 53 T C 0.371 175.112 174.700 0.068 0.000 1.313 53 T CA -0.185 61.957 62.100 0.070 0.000 1.012 53 T CB 1.415 70.315 68.868 0.053 0.000 1.298 53 T HN 0.697 nan 8.240 nan 0.000 0.502 54 T N -0.689 113.910 114.554 0.074 0.000 3.069 54 T HA 0.309 4.661 4.350 0.002 0.000 0.252 54 T C 0.877 175.632 174.700 0.092 0.000 1.053 54 T CA 0.540 62.684 62.100 0.073 0.000 0.964 54 T CB -0.316 68.585 68.868 0.054 0.000 1.005 54 T HN 0.820 nan 8.240 nan 0.000 0.532 55 T N -0.638 113.984 114.554 0.114 0.000 2.905 55 T HA 0.686 5.038 4.350 0.002 0.000 0.283 55 T C 0.444 175.264 174.700 0.200 0.000 1.031 55 T CA -1.070 61.101 62.100 0.119 0.000 1.002 55 T CB 1.426 70.340 68.868 0.076 0.000 1.200 55 T HN 0.062 nan 8.240 nan 0.000 0.560 56 L N 0.798 122.087 121.223 0.111 0.000 2.857 56 L HA 0.230 4.571 4.340 0.002 0.000 0.249 56 L C 2.440 179.277 176.870 -0.055 0.000 1.172 56 L CA -0.163 54.683 54.840 0.011 0.000 0.980 56 L CB -0.020 41.985 42.059 -0.090 0.000 1.299 56 L HN 0.833 nan 8.230 nan 0.000 0.535 57 E N 0.914 121.133 120.200 0.032 0.000 2.204 57 E HA -0.206 4.145 4.350 0.002 0.000 0.195 57 E C 1.091 177.701 176.600 0.016 0.000 0.990 57 E CA 1.124 57.530 56.400 0.010 0.000 0.821 57 E CB 0.001 29.717 29.700 0.027 0.000 0.750 57 E HN 0.275 nan 8.360 nan 0.000 0.477 58 K N 0.926 121.385 120.400 0.099 0.000 2.459 58 K HA 0.112 4.434 4.320 0.002 0.000 0.193 58 K C 2.138 178.771 176.600 0.054 0.000 1.030 58 K CA 0.250 56.619 56.287 0.137 0.000 1.026 58 K CB 0.043 32.692 32.500 0.249 0.000 0.809 58 K HN 0.048 nan 8.250 nan 0.000 0.504 59 V N 2.149 121.909 119.914 -0.256 0.000 2.332 59 V HA -0.313 3.808 4.120 0.002 0.000 0.248 59 V C 2.554 178.529 176.094 -0.198 0.000 1.055 59 V CA 2.485 64.484 62.300 -0.502 0.000 1.038 59 V CB -0.675 30.728 31.823 -0.699 0.000 0.651 59 V HN 0.417 nan 8.190 nan 0.000 0.450 60 K N -0.969 119.351 120.400 -0.134 0.000 2.362 60 K HA -0.119 4.202 4.320 0.002 0.000 0.200 60 K C 1.357 177.933 176.600 -0.041 0.000 1.046 60 K CA 1.515 57.754 56.287 -0.081 0.000 0.952 60 K CB -0.783 31.679 32.500 -0.064 0.000 0.753 60 K HN 0.636 nan 8.250 nan 0.000 0.466 61 D N -0.113 120.279 120.400 -0.014 0.000 2.340 61 D HA 0.175 4.816 4.640 0.002 0.000 0.220 61 D C 0.060 176.375 176.300 0.026 0.000 1.039 61 D CA 0.068 54.076 54.000 0.013 0.000 0.866 61 D CB -0.310 40.511 40.800 0.034 0.000 0.913 61 D HN 0.368 nan 8.370 nan 0.000 0.523 62 C N 0.605 119.918 119.300 0.022 0.000 2.358 62 C HA 0.243 4.705 4.460 0.002 0.000 0.354 62 C C 1.572 176.563 174.990 0.002 0.000 1.183 62 C CA -0.832 58.211 59.018 0.042 0.000 2.150 62 C CB 1.864 29.670 27.740 0.110 0.000 2.361 62 C HN 0.254 nan 8.230 nan 0.000 0.535 63 D N 0.354 120.755 120.400 0.002 0.000 2.346 63 D HA 0.202 4.843 4.640 0.002 0.000 0.206 63 D C 0.046 176.331 176.300 -0.024 0.000 1.001 63 D CA 0.989 54.989 54.000 0.000 0.000 0.871 63 D CB 0.646 41.484 40.800 0.064 0.000 0.943 63 D HN 0.525 nan 8.370 nan 0.000 0.518 64 I N 0.642 121.182 120.570 -0.050 0.000 2.743 64 I HA 0.167 4.338 4.170 0.002 0.000 0.292 64 I C -1.388 174.722 176.117 -0.011 0.000 1.343 64 I CA -0.612 60.647 61.300 -0.068 0.000 1.038 64 I CB 2.166 40.039 38.000 -0.211 0.000 1.311 64 I HN -0.385 nan 8.210 nan 0.000 0.426 68 A N 4.379 127.258 122.820 0.098 0.000 3.253 68 A HA 0.486 4.807 4.320 0.002 0.000 0.290 68 A C 0.028 177.658 177.584 0.076 0.000 0.950 68 A CA 0.102 52.186 52.037 0.078 0.000 0.986 68 A CB -0.255 18.766 19.000 0.036 0.000 1.104 68 A HN 0.532 nan 8.150 nan 0.000 0.481 69 V N -2.790 117.181 119.914 0.095 0.000 3.463 69 V HA 0.757 4.879 4.120 0.002 0.000 0.302 69 V C 0.589 176.762 176.094 0.133 0.000 1.097 69 V CA -1.211 61.161 62.300 0.120 0.000 1.003 69 V CB 0.186 32.086 31.823 0.128 0.000 1.229 69 V HN 0.511 nan 8.190 nan 0.000 0.444 70 F N 1.124 121.097 119.950 0.038 0.000 2.635 70 F HA 0.138 4.666 4.527 0.002 0.000 0.379 70 F C 0.999 176.822 175.800 0.037 0.000 1.094 70 F CA 0.443 58.463 58.000 0.034 0.000 1.300 70 F CB 0.206 39.221 39.000 0.026 0.000 1.035 70 F HN 0.847 nan 8.300 nan 0.000 0.581 71 E N 4.294 124.059 120.200 -0.725 0.000 1.858 71 E HA 0.075 4.427 4.350 0.002 0.000 0.278 71 E C -1.456 174.982 176.600 -0.270 0.000 1.172 71 E CA 0.253 56.389 56.400 -0.441 0.000 1.127 71 E CB -0.522 28.900 29.700 -0.464 0.000 1.084 71 E HN 0.557 nan 8.360 nan 0.000 0.455 72 D N 2.154 122.573 120.400 0.032 0.000 2.977 72 D HA 0.060 4.702 4.640 0.002 0.000 0.220 72 D C 0.237 176.598 176.300 0.101 0.000 1.267 72 D CA -0.695 53.401 54.000 0.159 0.000 0.884 72 D CB 0.867 41.901 40.800 0.391 0.000 1.667 72 D HN 0.217 nan 8.370 nan 0.000 0.536 73 L N 4.425 125.688 121.223 0.067 0.000 1.989 73 L HA -0.053 4.288 4.340 0.002 0.000 0.211 73 L C 1.233 178.121 176.870 0.031 0.000 1.071 73 L CA 2.117 56.980 54.840 0.039 0.000 0.749 73 L CB -0.934 41.142 42.059 0.027 0.000 0.890 73 L HN 0.635 nan 8.230 nan 0.000 0.431 74 N N -1.877 116.845 118.700 0.038 0.000 2.166 74 N HA -0.167 4.574 4.740 0.002 0.000 0.186 74 N C 1.463 176.990 175.510 0.028 0.000 1.019 74 N CA 1.516 54.579 53.050 0.021 0.000 0.856 74 N CB -0.191 38.308 38.487 0.020 0.000 0.993 74 N HN 0.424 nan 8.380 nan 0.000 0.426 75 T N 1.207 115.799 114.554 0.063 0.000 2.737 75 T HA -0.077 4.274 4.350 0.002 0.000 0.265 75 T C 1.694 176.430 174.700 0.060 0.000 1.038 75 T CA 1.020 63.164 62.100 0.074 0.000 1.144 75 T CB -0.065 68.887 68.868 0.141 0.000 0.866 75 T HN 0.223 nan 8.240 nan 0.000 0.434 76 K N 0.578 121.015 120.400 0.061 0.000 2.026 76 K HA -0.024 4.297 4.320 0.002 0.000 0.208 76 K C 2.377 178.969 176.600 -0.014 0.000 1.048 76 K CA 0.903 57.215 56.287 0.042 0.000 0.929 76 K CB -0.509 32.023 32.500 0.054 0.000 0.713 76 K HN 0.121 nan 8.250 nan 0.000 0.439 77 V N 1.919 121.809 119.914 -0.040 0.000 2.287 77 V HA -0.290 3.832 4.120 0.002 0.000 0.248 77 V C 2.416 178.469 176.094 -0.068 0.000 1.053 77 V CA 2.112 64.359 62.300 -0.089 0.000 1.027 77 V CB -0.472 31.303 31.823 -0.081 0.000 0.646 77 V HN 0.443 nan 8.190 nan 0.000 0.447 78 E N 0.435 120.615 120.200 -0.033 0.000 2.058 78 E HA -0.231 4.120 4.350 0.002 0.000 0.194 78 E C 2.220 178.807 176.600 -0.022 0.000 0.997 78 E CA 2.322 58.708 56.400 -0.025 0.000 0.801 78 E CB -0.163 29.533 29.700 -0.007 0.000 0.746 78 E HN 0.533 nan 8.360 nan 0.000 0.450 79 V N -0.445 119.467 119.914 -0.003 0.000 2.358 79 V HA -0.194 3.927 4.120 0.002 0.000 0.246 79 V C 2.343 178.429 176.094 -0.012 0.000 1.047 79 V CA 1.560 63.865 62.300 0.009 0.000 1.035 79 V CB -0.666 31.185 31.823 0.045 0.000 0.658 79 V HN 0.260 nan 8.190 nan 0.000 0.452 80 L N -0.288 120.916 121.223 -0.032 0.000 2.056 80 L HA -0.057 4.284 4.340 0.002 0.000 0.207 80 L C 3.105 179.921 176.870 -0.089 0.000 1.078 80 L CA 1.926 56.729 54.840 -0.062 0.000 0.749 80 L CB -0.593 41.385 42.059 -0.134 0.000 0.901 80 L HN 0.223 nan 8.230 nan 0.000 0.433 81 R N -0.164 120.277 120.500 -0.097 0.000 2.120 81 R HA -0.216 4.126 4.340 0.002 0.000 0.234 81 R C 2.195 178.452 176.300 -0.072 0.000 1.123 81 R CA 1.551 57.596 56.100 -0.092 0.000 0.975 81 R CB -0.227 30.021 30.300 -0.087 0.000 0.866 81 R HN 0.426 nan 8.270 nan 0.000 0.446 82 E N 0.630 120.795 120.200 -0.058 0.000 2.047 82 E HA -0.158 4.194 4.350 0.002 0.000 0.191 82 E C 1.957 178.513 176.600 -0.073 0.000 0.987 82 E CA 1.626 57.993 56.400 -0.056 0.000 0.799 82 E CB 0.130 29.806 29.700 -0.040 0.000 0.752 82 E HN 0.255 nan 8.360 nan 0.000 0.449 83 V N 0.067 119.934 119.914 -0.079 0.000 2.515 83 V HA -0.198 3.924 4.120 0.002 0.000 0.250 83 V C 2.128 178.163 176.094 -0.098 0.000 1.058 83 V CA 1.961 64.195 62.300 -0.111 0.000 1.064 83 V CB -0.966 30.791 31.823 -0.110 0.000 0.675 83 V HN 0.437 nan 8.190 nan 0.000 0.461 84 E N 1.163 121.315 120.200 -0.079 0.000 2.268 84 E HA -0.221 4.130 4.350 0.002 0.000 0.195 84 E C 2.186 178.742 176.600 -0.073 0.000 0.995 84 E CA 1.094 57.450 56.400 -0.073 0.000 0.836 84 E CB -0.442 29.213 29.700 -0.075 0.000 0.763 84 E HN 0.600 nan 8.360 nan 0.000 0.491 85 R N 0.346 120.802 120.500 -0.073 0.000 2.189 85 R HA 0.061 4.403 4.340 0.002 0.000 0.218 85 R C 2.062 178.320 176.300 -0.071 0.000 1.074 85 R CA 0.867 56.927 56.100 -0.066 0.000 0.991 85 R CB -0.089 30.175 30.300 -0.060 0.000 0.883 85 R HN 0.287 nan 8.270 nan 0.000 0.457 86 L N -0.817 120.353 121.223 -0.088 0.000 2.513 86 L HA 0.133 4.474 4.340 0.002 0.000 0.222 86 L C 0.841 177.652 176.870 -0.099 0.000 1.096 86 L CA 0.301 55.082 54.840 -0.099 0.000 0.857 86 L CB 0.580 42.557 42.059 -0.136 0.000 1.026 86 L HN -0.001 nan 8.230 nan 0.000 0.469 87 T N -1.936 112.561 114.554 -0.096 0.000 2.840 87 T HA 0.261 4.613 4.350 0.002 0.000 0.317 87 T C -0.323 174.330 174.700 -0.078 0.000 1.401 87 T CA -0.601 61.445 62.100 -0.090 0.000 1.028 87 T CB 1.348 70.151 68.868 -0.108 0.000 1.317 87 T HN -0.123 nan 8.240 nan 0.000 0.495 88 N N 1.250 119.903 118.700 -0.078 0.000 2.280 88 N HA 0.288 5.030 4.740 0.002 0.000 0.192 88 N C 0.612 176.061 175.510 -0.101 0.000 1.109 88 N CA 0.028 53.031 53.050 -0.079 0.000 0.855 88 N CB 0.423 38.865 38.487 -0.075 0.000 0.974 88 N HN 0.770 nan 8.380 nan 0.000 0.482 89 A N 1.995 124.750 122.820 -0.109 0.000 2.448 89 A HA 0.271 4.592 4.320 0.002 0.000 0.239 89 A C -2.109 175.409 177.584 -0.109 0.000 1.080 89 A CA -0.612 51.341 52.037 -0.139 0.000 0.779 89 A CB -0.407 18.528 19.000 -0.107 0.000 1.026 89 A HN -0.026 nan 8.150 nan 0.000 0.499 90 P HA 0.229 nan 4.420 nan 0.000 0.265 90 P C -1.022 176.281 177.300 0.004 0.000 1.193 90 P CA 0.522 63.589 63.100 -0.056 0.000 0.765 90 P CB 0.271 31.947 31.700 -0.041 0.000 0.823 91 L N 3.573 124.834 121.223 0.064 0.000 2.333 91 L HA 0.480 4.821 4.340 0.002 0.000 0.280 91 L C -0.618 176.331 176.870 0.131 0.000 1.004 91 L CA -0.564 54.359 54.840 0.139 0.000 0.820 91 L CB 1.539 43.737 42.059 0.232 0.000 1.247 91 L HN 0.335 nan 8.230 nan 0.000 0.416 92 C N 1.763 121.132 119.300 0.115 0.000 2.356 92 C HA 0.381 4.842 4.460 0.002 0.000 0.324 92 C C 0.598 175.668 174.990 0.133 0.000 1.167 92 C CA -0.730 58.310 59.018 0.036 0.000 1.420 92 C CB 1.071 28.860 27.740 0.083 0.000 2.036 92 C HN 0.803 nan 8.230 nan 0.000 0.435 93 S N 2.545 118.320 115.700 0.125 0.000 2.489 93 S HA 0.222 4.694 4.470 0.002 0.000 0.277 93 S C -0.071 174.632 174.600 0.171 0.000 1.230 93 S CA -0.256 58.078 58.200 0.223 0.000 1.053 93 S CB 0.044 63.475 63.200 0.385 0.000 0.955 93 S HN 0.765 nan 8.310 nan 0.000 0.488 94 N N 3.666 122.489 118.700 0.205 0.000 2.421 94 N HA 0.140 4.882 4.740 0.002 0.000 0.260 94 N C -0.671 174.932 175.510 0.154 0.000 1.173 94 N CA 0.192 53.387 53.050 0.241 0.000 0.960 94 N CB 0.609 39.260 38.487 0.272 0.000 1.273 94 N HN 0.493 nan 8.380 nan 0.000 0.497 95 T N 1.752 116.371 114.554 0.107 0.000 2.786 95 T HA 0.306 4.657 4.350 0.002 0.000 0.283 95 T C 0.889 175.548 174.700 -0.069 0.000 0.992 95 T CA -0.597 61.523 62.100 0.034 0.000 0.954 95 T CB 0.884 69.787 68.868 0.057 0.000 0.934 95 T HN 0.392 nan 8.240 nan 0.000 0.440 96 S N 2.802 118.455 115.700 -0.079 0.000 2.338 96 S HA -0.040 4.432 4.470 0.002 0.000 0.218 96 S C 1.785 176.268 174.600 -0.195 0.000 1.032 96 S CA 1.711 59.819 58.200 -0.154 0.000 0.999 96 S CB -0.102 63.055 63.200 -0.072 0.000 0.905 96 S HN 0.928 nan 8.310 nan 0.000 0.439 97 V N -2.362 117.484 119.914 -0.112 0.000 3.380 97 V HA 0.439 4.560 4.120 0.002 0.000 0.277 97 V C 0.210 176.275 176.094 -0.048 0.000 1.590 97 V CA -0.521 61.727 62.300 -0.086 0.000 1.019 97 V CB -0.158 31.627 31.823 -0.063 0.000 0.828 97 V HN 0.169 nan 8.190 nan 0.000 0.427 98 I N 3.032 123.582 120.570 -0.033 0.000 2.668 98 I HA 0.107 4.278 4.170 0.002 0.000 0.285 98 I C 0.985 177.116 176.117 0.022 0.000 1.168 98 I CA 1.100 62.400 61.300 0.000 0.000 1.424 98 I CB 1.033 39.040 38.000 0.013 0.000 1.377 98 I HN 0.406 nan 8.210 nan 0.000 0.560 99 S N 5.643 121.362 115.700 0.032 0.000 2.525 99 S HA 0.072 4.543 4.470 0.002 0.000 0.285 99 S C 1.422 176.086 174.600 0.106 0.000 1.283 99 S CA -0.526 57.705 58.200 0.052 0.000 1.072 99 S CB 0.657 63.886 63.200 0.047 0.000 0.867 99 S HN 0.460 nan 8.310 nan 0.000 0.492 100 V N 2.505 122.498 119.914 0.132 0.000 2.515 100 V HA -0.070 4.051 4.120 0.002 0.000 0.250 100 V C 1.839 178.114 176.094 0.302 0.000 1.058 100 V CA 1.880 64.334 62.300 0.256 0.000 1.064 100 V CB -0.791 31.128 31.823 0.161 0.000 0.675 100 V HN 0.850 nan 8.190 nan 0.000 0.461 101 D N 0.685 121.209 120.400 0.206 0.000 2.144 101 D HA -0.158 4.483 4.640 0.002 0.000 0.200 101 D C 1.788 178.205 176.300 0.196 0.000 0.978 101 D CA 1.829 55.971 54.000 0.237 0.000 0.833 101 D CB -0.074 40.820 40.800 0.157 0.000 0.961 101 D HN 0.502 nan 8.370 nan 0.000 0.470 102 D N 0.692 121.165 120.400 0.123 0.000 2.144 102 D HA -0.057 4.584 4.640 0.002 0.000 0.200 102 D C 2.260 178.575 176.300 0.026 0.000 0.978 102 D CA 0.329 54.372 54.000 0.072 0.000 0.833 102 D CB -0.184 40.647 40.800 0.050 0.000 0.961 102 D HN 0.284 nan 8.370 nan 0.000 0.470 103 I N 1.075 121.660 120.570 0.026 0.000 2.142 103 I HA -0.248 3.924 4.170 0.002 0.000 0.240 103 I C 2.460 178.422 176.117 -0.259 0.000 1.078 103 I CA 1.102 62.336 61.300 -0.111 0.000 1.343 103 I CB -0.261 37.678 38.000 -0.102 0.000 1.046 103 I HN -0.074 nan 8.210 nan 0.000 0.405 104 A N 1.202 123.941 122.820 -0.135 0.000 1.940 104 A HA -0.254 4.067 4.320 0.002 0.000 0.219 104 A C 2.187 179.506 177.584 -0.442 0.000 1.176 104 A CA 2.021 53.918 52.037 -0.234 0.000 0.631 104 A CB -0.843 18.270 19.000 0.188 0.000 0.814 104 A HN 0.678 nan 8.150 nan 0.000 0.446 105 E N -0.505 119.569 120.200 -0.210 0.000 2.418 105 E HA -0.121 4.231 4.350 0.002 0.000 0.197 105 E C 1.493 177.977 176.600 -0.194 0.000 1.026 105 E CA 0.774 57.049 56.400 -0.209 0.000 0.862 105 E CB -0.181 29.592 29.700 0.122 0.000 0.799 105 E HN 0.608 nan 8.360 nan 0.000 0.518 106 R N 0.441 120.822 120.500 -0.198 0.000 2.362 106 R HA 0.319 4.660 4.340 0.002 0.000 0.227 106 R C 0.175 176.353 176.300 -0.204 0.000 0.905 106 R CA -0.197 55.805 56.100 -0.164 0.000 1.067 106 R CB 0.408 30.635 30.300 -0.122 0.000 1.078 106 R HN 0.121 nan 8.270 nan 0.000 0.516 107 L N 0.161 121.214 121.223 -0.284 0.000 2.360 107 L HA 0.212 4.553 4.340 0.002 0.000 0.271 107 L C 0.612 177.347 176.870 -0.225 0.000 1.057 107 L CA -0.570 54.109 54.840 -0.268 0.000 0.803 107 L CB 1.087 42.939 42.059 -0.344 0.000 1.207 107 L HN -0.078 nan 8.230 nan 0.000 0.445 108 D N 0.027 120.328 120.400 -0.164 0.000 2.183 108 D HA -0.073 4.568 4.640 0.002 0.000 0.203 108 D C 0.712 176.940 176.300 -0.120 0.000 0.969 108 D CA 1.118 55.043 54.000 -0.125 0.000 0.842 108 D CB 0.248 40.993 40.800 -0.091 0.000 0.957 108 D HN 0.516 nan 8.370 nan 0.000 0.484 109 S N -0.276 115.351 115.700 -0.122 0.000 2.128 109 S HA 0.284 4.755 4.470 0.002 0.000 0.157 109 S C -2.192 172.365 174.600 -0.071 0.000 1.650 109 S CA -0.995 57.155 58.200 -0.082 0.000 1.269 109 S CB 1.666 64.833 63.200 -0.054 0.000 1.227 109 S HN -0.045 nan 8.310 nan 0.000 0.405 110 P HA -0.012 nan 4.420 nan 0.000 0.237 110 P C 1.495 178.855 177.300 0.100 0.000 1.178 110 P CA 0.537 63.586 63.100 -0.086 0.000 0.766 110 P CB -0.075 31.343 31.700 -0.470 0.000 0.876 111 S N 1.300 117.052 115.700 0.085 0.000 2.442 111 S HA -0.156 4.315 4.470 0.002 0.000 0.236 111 S C 1.570 176.222 174.600 0.086 0.000 1.007 111 S CA 0.665 58.933 58.200 0.112 0.000 0.965 111 S CB -0.794 62.453 63.200 0.077 0.000 0.773 111 S HN 0.222 nan 8.310 nan 0.000 0.504 112 R N -0.063 120.482 120.500 0.075 0.000 2.586 112 R HA 0.501 4.842 4.340 0.002 0.000 0.336 112 R C -0.558 175.806 176.300 0.106 0.000 1.060 112 R CA -0.922 55.208 56.100 0.050 0.000 1.079 112 R CB -1.221 29.077 30.300 -0.004 0.000 1.317 112 R HN 0.375 nan 8.270 nan 0.000 0.568 113 F N 2.508 122.457 119.950 -0.001 0.000 2.469 113 F HA 0.708 5.236 4.527 0.002 0.000 0.332 113 F C -0.682 175.140 175.800 0.036 0.000 1.103 113 F CA -1.663 56.341 58.000 0.006 0.000 0.979 113 F CB 1.359 40.350 39.000 -0.016 0.000 1.137 113 F HN 0.088 nan 8.300 nan 0.000 0.463 114 L N 2.911 123.530 121.223 -1.007 0.000 2.765 114 L HA 0.892 5.233 4.340 0.002 0.000 0.263 114 L C -1.021 175.325 176.870 -0.873 0.000 1.068 114 L CA -1.118 53.225 54.840 -0.829 0.000 0.903 114 L CB 1.610 43.488 42.059 -0.301 0.000 1.512 114 L HN 0.780 nan 8.230 nan 0.000 0.404 115 G N 0.416 108.940 108.800 -0.461 0.000 2.377 115 G HA2 0.571 4.533 3.960 0.002 0.000 0.299 115 G HA3 0.571 4.533 3.960 0.002 0.000 0.299 115 G C -1.049 173.788 174.900 -0.105 0.000 1.150 115 G CA -0.483 44.484 45.100 -0.222 0.000 0.847 115 G HN 0.448 nan 8.290 nan 0.000 0.501 116 V N 3.076 122.986 119.914 -0.006 0.000 2.419 116 V HA 0.236 4.357 4.120 0.002 0.000 0.287 116 V C -0.430 175.725 176.094 0.102 0.000 1.017 116 V CA -0.786 61.510 62.300 -0.007 0.000 0.844 116 V CB 1.220 33.041 31.823 -0.004 0.000 1.011 116 V HN 0.904 nan 8.190 nan 0.000 0.429 117 H N 4.709 123.733 119.070 -0.076 0.000 2.741 117 H HA 0.270 4.827 4.556 0.002 0.000 0.282 117 H C -0.898 174.415 175.328 -0.026 0.000 1.122 117 H CA -0.569 55.486 56.048 0.012 0.000 1.293 117 H CB 0.521 30.281 29.762 -0.004 0.000 1.415 117 H HN 0.624 nan 8.280 nan 0.000 0.472 121 P HA 0.483 nan 4.420 nan 0.000 0.279 121 P C -2.112 175.101 177.300 -0.145 0.000 1.239 121 P CA -1.281 61.718 63.100 -0.169 0.000 0.789 121 P CB 0.749 32.188 31.700 -0.436 0.000 0.933 122 P HA -0.190 nan 4.420 nan 0.000 0.217 122 P C 0.838 178.250 177.300 0.187 0.000 1.148 122 P CA 1.494 64.696 63.100 0.169 0.000 0.828 122 P CB -0.226 31.440 31.700 -0.057 0.000 0.783 123 H N -3.854 115.239 119.070 0.038 0.000 2.548 123 H HA 0.274 4.831 4.556 0.002 0.000 0.265 123 H C 0.572 175.925 175.328 0.041 0.000 0.969 123 H CA -0.430 55.640 56.048 0.037 0.000 1.155 123 H CB -0.524 29.233 29.762 -0.008 0.000 1.394 123 H HN -0.084 nan 8.280 nan 0.000 0.570 127 L N 2.515 123.688 121.223 -0.084 0.000 2.331 127 L HA 0.533 4.874 4.340 0.002 0.000 0.278 127 L C -0.534 176.227 176.870 -0.183 0.000 1.106 127 L CA -0.317 54.451 54.840 -0.120 0.000 0.824 127 L CB 1.186 43.184 42.059 -0.103 0.000 1.142 127 L HN -0.121 nan 8.230 nan 0.000 0.443 128 V N 4.764 124.531 119.914 -0.244 0.000 2.638 128 V HA 0.427 4.549 4.120 0.002 0.000 0.306 128 V C -0.458 175.481 176.094 -0.258 0.000 1.052 128 V CA -0.804 61.274 62.300 -0.370 0.000 0.885 128 V CB 1.760 33.189 31.823 -0.655 0.000 0.999 128 V HN 0.736 nan 8.190 nan 0.000 0.424 129 E N 4.080 124.157 120.200 -0.205 0.000 2.197 129 E HA 0.552 4.904 4.350 0.002 0.000 0.281 129 E C -0.987 175.563 176.600 -0.082 0.000 0.995 129 E CA -0.501 55.846 56.400 -0.087 0.000 0.808 129 E CB 2.261 31.980 29.700 0.031 0.000 1.093 129 E HN 0.535 nan 8.360 nan 0.000 0.394 130 I N 3.134 123.659 120.570 -0.075 0.000 2.331 130 I HA 0.178 4.350 4.170 0.002 0.000 0.292 130 I C -0.593 175.498 176.117 -0.044 0.000 0.998 130 I CA -0.759 60.501 61.300 -0.067 0.000 1.267 130 I CB 1.274 39.235 38.000 -0.066 0.000 1.386 130 I HN 0.176 nan 8.210 nan 0.000 0.476 131 V N 7.493 127.377 119.914 -0.050 0.000 2.350 131 V HA 0.381 4.502 4.120 0.002 0.000 0.285 131 V C 0.083 176.139 176.094 -0.064 0.000 1.014 131 V CA -0.621 61.654 62.300 -0.041 0.000 0.831 131 V CB 1.308 33.114 31.823 -0.028 0.000 1.000 131 V HN 0.555 nan 8.190 nan 0.000 0.433 132 I N 2.787 123.333 120.570 -0.040 0.000 2.499 132 I HA 0.810 4.981 4.170 0.002 0.000 0.296 132 I C 0.633 176.761 176.117 0.017 0.000 0.992 132 I CA 0.031 61.314 61.300 -0.028 0.000 1.297 132 I CB 1.855 39.845 38.000 -0.016 0.000 1.410 132 I HN 0.615 nan 8.210 nan 0.000 0.507 133 S N 4.670 120.415 115.700 0.074 0.000 2.707 133 S HA 0.368 4.840 4.470 0.002 0.000 0.276 133 S C 1.120 175.766 174.600 0.077 0.000 1.179 133 S CA -0.578 57.711 58.200 0.148 0.000 0.992 133 S CB 1.252 64.664 63.200 0.353 0.000 1.030 133 S HN 0.927 nan 8.310 nan 0.000 0.554 134 R N -0.512 119.976 120.500 -0.020 0.000 2.293 134 R HA -0.008 4.334 4.340 0.002 0.000 0.219 134 R C 0.856 177.005 176.300 -0.253 0.000 1.091 134 R CA 1.333 57.311 56.100 -0.203 0.000 1.004 134 R CB -0.764 29.318 30.300 -0.363 0.000 0.865 134 R HN 0.634 nan 8.270 nan 0.000 0.469 135 F N 1.498 121.474 119.950 0.044 0.000 2.530 135 F HA 0.161 4.689 4.527 0.002 0.000 0.292 135 F C 0.875 176.700 175.800 0.042 0.000 1.109 135 F CA 0.004 58.031 58.000 0.045 0.000 1.450 135 F CB -0.115 38.923 39.000 0.064 0.000 1.114 135 F HN -0.193 nan 8.300 nan 0.000 0.560 136 T N 2.472 117.161 114.554 0.225 0.000 2.908 136 T HA 0.073 4.424 4.350 0.002 0.000 0.301 136 T C -0.146 174.603 174.700 0.081 0.000 1.019 136 T CA -0.260 61.919 62.100 0.133 0.000 1.152 136 T CB 0.136 69.045 68.868 0.069 0.000 0.966 136 T HN 0.152 nan 8.240 nan 0.000 0.540 137 D N 1.566 122.006 120.400 0.067 0.000 2.348 137 D HA 0.272 4.913 4.640 0.002 0.000 0.249 137 D C 0.959 177.278 176.300 0.031 0.000 1.110 137 D CA -0.816 53.210 54.000 0.043 0.000 0.967 137 D CB 0.654 41.477 40.800 0.038 0.000 1.139 137 D HN 0.221 nan 8.370 nan 0.000 0.466 138 S N -0.840 114.875 115.700 0.025 0.000 2.383 138 S HA -0.198 4.273 4.470 0.002 0.000 0.227 138 S C 1.769 176.390 174.600 0.036 0.000 1.026 138 S CA 1.222 59.437 58.200 0.024 0.000 0.981 138 S CB -0.291 62.920 63.200 0.018 0.000 0.818 138 S HN 0.550 nan 8.310 nan 0.000 0.472 139 K N 1.359 121.779 120.400 0.034 0.000 2.057 139 K HA -0.091 4.231 4.320 0.002 0.000 0.207 139 K C 2.079 178.720 176.600 0.069 0.000 1.049 139 K CA 1.930 58.244 56.287 0.046 0.000 0.931 139 K CB -1.443 31.069 32.500 0.019 0.000 0.714 139 K HN 0.569 nan 8.250 nan 0.000 0.440 140 T N 0.712 115.291 114.554 0.041 0.000 2.777 140 T HA -0.064 4.288 4.350 0.002 0.000 0.266 140 T C 1.925 176.681 174.700 0.094 0.000 1.040 140 T CA 1.606 63.735 62.100 0.049 0.000 1.141 140 T CB -0.400 68.477 68.868 0.016 0.000 0.868 140 T HN 0.225 nan 8.240 nan 0.000 0.444 141 V N 1.972 121.921 119.914 0.059 0.000 2.255 141 V HA -0.198 3.923 4.120 0.002 0.000 0.247 141 V C 2.938 179.074 176.094 0.071 0.000 1.051 141 V CA 1.839 64.168 62.300 0.048 0.000 1.018 141 V CB -1.309 30.526 31.823 0.021 0.000 0.641 141 V HN 0.534 nan 8.190 nan 0.000 0.445 142 A N -0.708 122.160 122.820 0.081 0.000 1.933 142 A HA -0.215 4.107 4.320 0.002 0.000 0.218 142 A C 2.112 179.763 177.584 0.111 0.000 1.175 142 A CA 1.906 53.988 52.037 0.076 0.000 0.628 142 A CB -0.706 18.335 19.000 0.068 0.000 0.814 142 A HN 0.517 nan 8.150 nan 0.000 0.444 143 F N 0.717 120.675 119.950 0.014 0.000 2.069 143 F HA -0.183 4.345 4.527 0.002 0.000 0.298 143 F C 2.263 178.094 175.800 0.053 0.000 1.113 143 F CA 2.221 60.236 58.000 0.025 0.000 1.214 143 F CB -0.249 38.751 39.000 0.000 0.000 0.978 143 F HN 0.036 nan 8.300 nan 0.000 0.474 144 V N 0.277 120.319 119.914 0.214 0.000 2.358 144 V HA -0.277 3.845 4.120 0.002 0.000 0.246 144 V C 2.325 178.464 176.094 0.076 0.000 1.047 144 V CA 2.133 64.513 62.300 0.134 0.000 1.035 144 V CB -0.770 31.128 31.823 0.124 0.000 0.658 144 V HN 0.429 nan 8.190 nan 0.000 0.452 145 E N 0.537 120.755 120.200 0.031 0.000 2.058 145 E HA -0.199 4.152 4.350 0.002 0.000 0.194 145 E C 2.285 178.866 176.600 -0.033 0.000 0.997 145 E CA 1.536 57.928 56.400 -0.012 0.000 0.801 145 E CB -0.469 29.222 29.700 -0.015 0.000 0.746 145 E HN 0.567 nan 8.360 nan 0.000 0.450 146 G N 0.497 109.271 108.800 -0.043 0.000 2.421 146 G HA2 -0.307 3.654 3.960 0.002 0.000 0.216 146 G HA3 -0.307 3.654 3.960 0.002 0.000 0.216 146 G C 1.359 176.211 174.900 -0.080 0.000 1.171 146 G CA 0.727 45.783 45.100 -0.073 0.000 0.775 146 G HN 0.396 nan 8.290 nan 0.000 0.543 147 F N 1.375 121.169 119.950 -0.260 0.000 2.065 147 F HA -0.095 4.434 4.527 0.002 0.000 0.298 147 F C 2.438 178.190 175.800 -0.079 0.000 1.112 147 F CA 1.568 59.442 58.000 -0.210 0.000 1.212 147 F CB -0.335 38.492 39.000 -0.289 0.000 0.975 147 F HN 0.063 nan 8.300 nan 0.000 0.476 148 L N -0.155 120.999 121.223 -0.115 0.000 2.056 148 L HA -0.172 4.169 4.340 0.002 0.000 0.207 148 L C 2.728 179.467 176.870 -0.218 0.000 1.078 148 L CA 1.282 55.985 54.840 -0.230 0.000 0.749 148 L CB -0.657 41.310 42.059 -0.153 0.000 0.901 148 L HN 0.072 nan 8.230 nan 0.000 0.433 149 R N -0.253 120.156 120.500 -0.153 0.000 2.081 149 R HA -0.140 4.202 4.340 0.002 0.000 0.235 149 R C 2.274 178.495 176.300 -0.131 0.000 1.131 149 R CA 1.584 57.609 56.100 -0.125 0.000 0.960 149 R CB -0.303 29.942 30.300 -0.091 0.000 0.856 149 R HN 0.251 nan 8.270 nan 0.000 0.436 150 E N 0.601 120.713 120.200 -0.146 0.000 2.338 150 E HA -0.091 4.260 4.350 0.002 0.000 0.197 150 E C 1.642 178.146 176.600 -0.160 0.000 1.007 150 E CA 0.459 56.782 56.400 -0.128 0.000 0.849 150 E CB -0.228 29.415 29.700 -0.095 0.000 0.774 150 E HN 0.166 nan 8.360 nan 0.000 0.506 151 L N -0.541 120.544 121.223 -0.230 0.000 2.478 151 L HA 0.257 4.598 4.340 0.002 0.000 0.223 151 L C 1.742 178.540 176.870 -0.120 0.000 1.140 151 L CA 1.528 56.245 54.840 -0.205 0.000 0.842 151 L CB -0.154 41.737 42.059 -0.281 0.000 0.953 151 L HN 0.392 nan 8.230 nan 0.000 0.452 152 G N -1.385 107.347 108.800 -0.113 0.000 2.159 152 G HA2 -0.208 3.753 3.960 0.002 0.000 0.227 152 G HA3 -0.208 3.753 3.960 0.002 0.000 0.227 152 G C 0.286 175.139 174.900 -0.078 0.000 0.986 152 G CA -0.074 44.977 45.100 -0.082 0.000 0.651 152 G HN 0.191 nan 8.290 nan 0.000 0.523 153 K N 0.906 121.245 120.400 -0.102 0.000 2.118 153 K HA 0.468 4.790 4.320 0.002 0.000 0.264 153 K C 0.247 176.778 176.600 -0.115 0.000 1.000 153 K CA -0.432 55.787 56.287 -0.113 0.000 0.929 153 K CB 0.863 33.258 32.500 -0.175 0.000 1.021 153 K HN 0.239 nan 8.250 nan 0.000 0.463 154 E N 1.800 121.935 120.200 -0.109 0.000 2.130 154 E HA 0.179 4.530 4.350 0.002 0.000 0.284 154 E C -0.558 175.973 176.600 -0.116 0.000 1.018 154 E CA -0.474 55.866 56.400 -0.100 0.000 0.817 154 E CB 1.144 30.794 29.700 -0.085 0.000 1.078 154 E HN 0.128 nan 8.360 nan 0.000 0.396 155 V N 3.716 123.566 119.914 -0.107 0.000 2.435 155 V HA 0.328 4.450 4.120 0.002 0.000 0.290 155 V C 0.083 176.128 176.094 -0.081 0.000 1.030 155 V CA -0.785 61.447 62.300 -0.114 0.000 0.881 155 V CB 1.951 33.707 31.823 -0.111 0.000 0.983 155 V HN 0.334 nan 8.190 nan 0.000 0.445 156 V N 5.351 125.220 119.914 -0.075 0.000 2.487 156 V HA 0.457 4.579 4.120 0.002 0.000 0.298 156 V C -0.261 175.808 176.094 -0.042 0.000 1.028 156 V CA -0.647 61.626 62.300 -0.045 0.000 0.860 156 V CB 2.124 33.932 31.823 -0.024 0.000 0.991 156 V HN 0.606 nan 8.190 nan 0.000 0.427 157 V N 3.835 123.729 119.914 -0.033 0.000 2.407 157 V HA 0.453 4.575 4.120 0.002 0.000 0.278 157 V C -0.053 176.028 176.094 -0.022 0.000 1.037 157 V CA -0.263 62.019 62.300 -0.030 0.000 0.900 157 V CB 1.299 33.105 31.823 -0.027 0.000 0.983 157 V HN 1.013 nan 8.190 nan 0.000 0.459 158 C N 4.427 123.714 119.300 -0.020 0.000 2.634 158 C HA 0.542 5.003 4.460 0.002 0.000 0.313 158 C C 0.011 174.989 174.990 -0.021 0.000 1.198 158 C CA -1.429 57.579 59.018 -0.018 0.000 1.605 158 C CB 1.611 29.346 27.740 -0.009 0.000 2.196 158 C HN 0.789 nan 8.230 nan 0.000 0.486 159 K N 1.261 121.647 120.400 -0.023 0.000 2.234 159 K HA 0.480 4.801 4.320 0.002 0.000 0.277 159 K C 1.082 177.670 176.600 -0.019 0.000 1.038 159 K CA 0.713 56.987 56.287 -0.021 0.000 0.888 159 K CB 1.185 33.671 32.500 -0.024 0.000 1.091 159 K HN 1.129 nan 8.250 nan 0.000 0.467 160 G N 3.029 111.823 108.800 -0.009 0.000 2.674 160 G HA2 -0.341 3.620 3.960 0.002 0.000 0.236 160 G HA3 -0.341 3.620 3.960 0.002 0.000 0.236 160 G C 0.068 174.963 174.900 -0.008 0.000 1.178 160 G CA 0.256 45.356 45.100 -0.001 0.000 0.721 160 G HN 0.585 nan 8.290 nan 0.000 0.515 161 Q N -0.078 119.709 119.800 -0.022 0.000 2.397 161 Q HA 0.592 4.934 4.340 0.002 0.000 0.275 161 Q C -0.315 175.666 176.000 -0.031 0.000 1.090 161 Q CA -0.161 55.622 55.803 -0.033 0.000 0.809 161 Q CB 2.204 30.917 28.738 -0.041 0.000 1.362 161 Q HN 0.407 nan 8.270 nan 0.000 0.431 162 S N 1.629 117.309 115.700 -0.033 0.000 2.537 162 S HA 0.070 4.541 4.470 0.002 0.000 0.286 162 S C 1.059 175.663 174.600 0.006 0.000 1.299 162 S CA -0.187 58.020 58.200 0.011 0.000 1.067 162 S CB 0.249 63.452 63.200 0.004 0.000 0.864 162 S HN 0.636 nan 8.310 nan 0.000 0.494 163 L N 5.255 126.495 121.223 0.028 0.000 2.109 163 L HA -0.051 4.291 4.340 0.002 0.000 0.207 163 L C 2.463 179.394 176.870 0.102 0.000 1.086 163 L CA 0.738 55.579 54.840 0.002 0.000 0.760 163 L CB -0.759 41.334 42.059 0.057 0.000 0.910 163 L HN 0.577 nan 8.230 nan 0.000 0.437 164 V N 0.418 120.437 119.914 0.174 0.000 2.287 164 V HA -0.297 3.824 4.120 0.002 0.000 0.248 164 V C 2.253 178.445 176.094 0.164 0.000 1.053 164 V CA 2.005 64.430 62.300 0.208 0.000 1.027 164 V CB -0.702 31.227 31.823 0.178 0.000 0.646 164 V HN 0.483 nan 8.190 nan 0.000 0.447 165 N N 0.005 118.772 118.700 0.112 0.000 2.166 165 N HA -0.127 4.614 4.740 0.002 0.000 0.186 165 N C 1.965 177.487 175.510 0.020 0.000 1.019 165 N CA 1.304 54.384 53.050 0.050 0.000 0.856 165 N CB -0.351 38.130 38.487 -0.010 0.000 0.993 165 N HN 0.471 nan 8.380 nan 0.000 0.426 166 R N -0.563 119.919 120.500 -0.030 0.000 2.066 166 R HA -0.015 4.326 4.340 0.002 0.000 0.232 166 R C 1.866 178.111 176.300 -0.091 0.000 1.131 166 R CA 1.044 57.075 56.100 -0.115 0.000 0.955 166 R CB -0.355 29.800 30.300 -0.243 0.000 0.851 166 R HN 0.164 nan 8.270 nan 0.000 0.432 167 F N 1.106 121.073 119.950 0.028 0.000 2.146 167 F HA -0.150 4.379 4.527 0.002 0.000 0.298 167 F C 2.278 178.091 175.800 0.022 0.000 1.096 167 F CA 1.069 59.092 58.000 0.038 0.000 1.275 167 F CB -0.707 38.319 39.000 0.043 0.000 1.008 167 F HN 0.135 nan 8.300 nan 0.000 0.480 168 N N 0.202 119.012 118.700 0.183 0.000 2.120 168 N HA -0.186 4.556 4.740 0.002 0.000 0.188 168 N C 1.988 177.530 175.510 0.055 0.000 1.024 168 N CA 1.127 54.222 53.050 0.075 0.000 0.852 168 N CB -0.071 38.447 38.487 0.050 0.000 1.003 168 N HN 0.263 nan 8.380 nan 0.000 0.424 169 A N 0.929 123.779 122.820 0.050 0.000 1.898 169 A HA 0.030 4.352 4.320 0.002 0.000 0.216 169 A C 2.354 179.968 177.584 0.050 0.000 1.181 169 A CA 1.623 53.680 52.037 0.033 0.000 0.620 169 A CB -0.793 18.215 19.000 0.013 0.000 0.819 169 A HN 0.456 nan 8.150 nan 0.000 0.442 170 A N -0.524 122.340 122.820 0.074 0.000 1.877 170 A HA -0.018 4.303 4.320 0.002 0.000 0.216 170 A C 2.236 179.900 177.584 0.133 0.000 1.186 170 A CA 1.861 53.959 52.037 0.101 0.000 0.620 170 A CB -0.944 18.137 19.000 0.136 0.000 0.822 170 A HN 0.385 nan 8.150 nan 0.000 0.443 171 V N 0.057 120.066 119.914 0.159 0.000 2.358 171 V HA -0.230 3.892 4.120 0.002 0.000 0.246 171 V C 2.550 178.703 176.094 0.098 0.000 1.047 171 V CA 1.877 64.275 62.300 0.163 0.000 1.035 171 V CB -0.723 31.153 31.823 0.088 0.000 0.658 171 V HN 0.559 nan 8.190 nan 0.000 0.452 172 L N -0.169 121.084 121.223 0.051 0.000 2.093 172 L HA -0.147 4.195 4.340 0.002 0.000 0.208 172 L C 2.703 179.599 176.870 0.044 0.000 1.085 172 L CA 1.684 56.543 54.840 0.033 0.000 0.755 172 L CB -0.618 41.449 42.059 0.013 0.000 0.904 172 L HN 0.393 nan 8.230 nan 0.000 0.435 173 S N -0.107 115.622 115.700 0.047 0.000 2.368 173 S HA -0.240 4.231 4.470 0.002 0.000 0.225 173 S C 1.931 176.558 174.600 0.045 0.000 1.030 173 S CA 1.724 59.947 58.200 0.039 0.000 0.999 173 S CB -0.041 63.180 63.200 0.034 0.000 0.844 173 S HN 0.409 nan 8.310 nan 0.000 0.459 174 E N 1.259 121.499 120.200 0.065 0.000 2.072 174 E HA 0.045 4.397 4.350 0.002 0.000 0.191 174 E C 2.051 178.698 176.600 0.077 0.000 0.985 174 E CA 1.435 57.876 56.400 0.069 0.000 0.801 174 E CB -0.735 29.023 29.700 0.098 0.000 0.750 174 E HN 0.518 nan 8.360 nan 0.000 0.452 175 A N -0.136 122.741 122.820 0.097 0.000 1.940 175 A HA -0.184 4.137 4.320 0.002 0.000 0.219 175 A C 2.415 180.035 177.584 0.060 0.000 1.176 175 A CA 1.928 54.020 52.037 0.091 0.000 0.631 175 A CB -0.729 18.326 19.000 0.091 0.000 0.814 175 A HN 0.286 nan 8.150 nan 0.000 0.446 176 S N -0.446 115.282 115.700 0.046 0.000 2.368 176 S HA -0.061 4.410 4.470 0.002 0.000 0.225 176 S C 1.335 175.953 174.600 0.031 0.000 1.030 176 S CA 0.681 58.901 58.200 0.034 0.000 0.999 176 S CB -0.237 62.980 63.200 0.028 0.000 0.844 176 S HN 0.621 nan 8.310 nan 0.000 0.459 180 E N 1.270 121.484 120.200 0.023 0.000 2.153 180 E HA -0.175 4.177 4.350 0.002 0.000 0.194 180 E C 1.663 178.274 176.600 0.019 0.000 0.988 180 E CA 1.612 58.024 56.400 0.020 0.000 0.811 180 E CB -0.304 29.407 29.700 0.019 0.000 0.746 180 E HN 0.574 nan 8.360 nan 0.000 0.466 181 E N -1.349 118.863 120.200 0.019 0.000 2.274 181 E HA 0.069 4.420 4.350 0.002 0.000 0.194 181 E C 1.472 178.083 176.600 0.017 0.000 0.996 181 E CA 0.530 56.941 56.400 0.017 0.000 0.840 181 E CB 0.300 30.010 29.700 0.016 0.000 0.772 181 E HN 0.453 nan 8.360 nan 0.000 0.491 182 G N 0.405 109.217 108.800 0.019 0.000 2.183 182 G HA2 -0.204 3.757 3.960 0.002 0.000 0.168 182 G HA3 -0.204 3.757 3.960 0.002 0.000 0.168 182 G C 0.149 175.061 174.900 0.021 0.000 1.008 182 G CA -0.126 44.986 45.100 0.019 0.000 0.677 182 G HN 0.100 nan 8.290 nan 0.000 0.498 183 V N 2.218 122.147 119.914 0.025 0.000 2.572 183 V HA 0.295 4.416 4.120 0.002 0.000 0.291 183 V C 1.370 177.484 176.094 0.033 0.000 1.039 183 V CA -0.227 62.090 62.300 0.029 0.000 1.055 183 V CB 0.807 32.651 31.823 0.035 0.000 0.969 183 V HN 0.394 nan 8.190 nan 0.000 0.482 184 R N 3.385 123.905 120.500 0.032 0.000 2.590 184 R HA 0.223 4.564 4.340 0.002 0.000 0.274 184 R C 1.500 177.826 176.300 0.043 0.000 1.061 184 R CA 0.289 56.409 56.100 0.034 0.000 1.081 184 R CB 0.414 30.733 30.300 0.033 0.000 0.984 184 R HN 0.882 nan 8.270 nan 0.000 0.448 185 A N 3.485 126.330 122.820 0.041 0.000 1.917 185 A HA -0.263 4.059 4.320 0.002 0.000 0.219 185 A C 1.789 179.407 177.584 0.057 0.000 1.182 185 A CA 1.796 53.861 52.037 0.047 0.000 0.633 185 A CB -0.319 18.702 19.000 0.035 0.000 0.819 185 A HN 0.832 nan 8.150 nan 0.000 0.448 186 E N 0.193 120.424 120.200 0.052 0.000 2.118 186 E HA -0.177 4.174 4.350 0.002 0.000 0.195 186 E C 1.568 178.215 176.600 0.079 0.000 0.992 186 E CA 1.515 57.951 56.400 0.060 0.000 0.804 186 E CB -0.202 29.530 29.700 0.052 0.000 0.741 186 E HN 0.598 nan 8.360 nan 0.000 0.458 187 D N -0.557 119.886 120.400 0.071 0.000 2.149 187 D HA -0.082 4.559 4.640 0.002 0.000 0.201 187 D C 1.971 178.330 176.300 0.098 0.000 0.972 187 D CA 0.591 54.637 54.000 0.077 0.000 0.835 187 D CB -0.215 40.616 40.800 0.053 0.000 0.966 187 D HN 0.021 nan 8.370 nan 0.000 0.476 188 V N 1.574 121.552 119.914 0.106 0.000 2.282 188 V HA -0.240 3.881 4.120 0.002 0.000 0.249 188 V C 1.856 178.096 176.094 0.243 0.000 1.057 188 V CA 1.855 64.249 62.300 0.157 0.000 1.032 188 V CB -0.358 31.547 31.823 0.137 0.000 0.645 188 V HN 0.097 nan 8.190 nan 0.000 0.447 189 D N -0.555 119.952 120.400 0.179 0.000 2.149 189 D HA -0.087 4.554 4.640 0.002 0.000 0.201 189 D C 2.432 178.843 176.300 0.185 0.000 0.972 189 D CA 0.896 55.007 54.000 0.185 0.000 0.835 189 D CB -0.216 40.636 40.800 0.087 0.000 0.966 189 D HN 0.373 nan 8.370 nan 0.000 0.476 190 R N 0.412 121.005 120.500 0.156 0.000 2.120 190 R HA -0.084 4.257 4.340 0.002 0.000 0.234 190 R C 2.382 178.792 176.300 0.184 0.000 1.123 190 R CA 1.001 57.219 56.100 0.196 0.000 0.975 190 R CB -0.261 30.189 30.300 0.249 0.000 0.866 190 R HN 0.202 nan 8.270 nan 0.000 0.446 191 V N -2.624 117.359 119.914 0.115 0.000 2.759 191 V HA -0.137 3.984 4.120 0.002 0.000 0.256 191 V C 1.352 177.373 176.094 -0.122 0.000 1.080 191 V CA 1.144 63.439 62.300 -0.008 0.000 1.101 191 V CB -0.655 31.107 31.823 -0.100 0.000 0.698 191 V HN 0.303 nan 8.190 nan 0.000 0.477 192 W N 0.728 122.022 121.300 -0.010 0.000 2.539 192 W HA 0.232 4.893 4.660 0.002 0.000 0.299 192 W C 2.655 179.113 176.519 -0.103 0.000 1.165 192 W CA 0.848 58.152 57.345 -0.068 0.000 1.400 192 W CB -0.057 29.363 29.460 -0.066 0.000 1.123 192 W HN 0.011 nan 8.180 nan 0.000 0.533 193 K N -0.638 119.808 120.400 0.076 0.000 2.211 193 K HA -0.119 4.202 4.320 0.002 0.000 0.203 193 K C 1.191 177.598 176.600 -0.322 0.000 1.050 193 K CA 1.062 57.243 56.287 -0.176 0.000 0.945 193 K CB -0.226 32.061 32.500 -0.354 0.000 0.732 193 K HN 0.236 nan 8.250 nan 0.000 0.451 194 H N -2.258 116.867 119.070 0.091 0.000 2.652 194 H HA 0.127 4.684 4.556 0.002 0.000 0.274 194 H C 0.630 176.030 175.328 0.119 0.000 1.021 194 H CA 0.535 56.630 56.048 0.079 0.000 1.187 194 H CB 0.681 30.477 29.762 0.057 0.000 1.505 194 H HN 0.305 nan 8.280 nan 0.000 0.530 195 H N -0.829 118.254 119.070 0.020 0.000 3.541 195 H HA 0.187 4.744 4.556 0.002 0.000 0.121 195 H C 1.651 176.895 175.328 -0.140 0.000 1.206 195 H CA -0.028 55.990 56.048 -0.049 0.000 1.090 195 H CB -0.019 29.694 29.762 -0.083 0.000 0.943 195 H HN -0.014 nan 8.280 nan 0.000 0.220 196 L N 0.586 121.555 121.223 -0.424 0.000 2.131 196 L HA -0.001 4.340 4.340 0.002 0.000 0.210 196 L C 2.340 178.929 176.870 -0.468 0.000 1.092 196 L CA 1.492 55.867 54.840 -0.775 0.000 0.759 196 L CB -0.516 40.708 42.059 -1.391 0.000 0.903 196 L HN 0.607 nan 8.230 nan 0.000 0.435 197 G N -0.220 108.571 108.800 -0.016 0.000 2.408 197 G HA2 -0.220 3.741 3.960 0.002 0.000 0.217 197 G HA3 -0.220 3.741 3.960 0.002 0.000 0.217 197 G C 1.511 176.439 174.900 0.048 0.000 1.150 197 G CA 0.332 45.536 45.100 0.172 0.000 0.776 197 G HN 0.150 nan 8.290 nan 0.000 0.542 198 L N 0.299 121.508 121.223 -0.023 0.000 2.017 198 L HA 0.060 4.401 4.340 0.002 0.000 0.208 198 L C 2.904 179.768 176.870 -0.011 0.000 1.073 198 L CA 1.072 55.900 54.840 -0.019 0.000 0.745 198 L CB -0.561 41.489 42.059 -0.015 0.000 0.894 198 L HN 0.159 nan 8.230 nan 0.000 0.432 199 L N -2.310 118.890 121.223 -0.038 0.000 2.046 199 L HA -0.247 4.095 4.340 0.002 0.000 0.208 199 L C 2.496 179.574 176.870 0.347 0.000 1.077 199 L CA 1.136 56.078 54.840 0.170 0.000 0.747 199 L CB -0.717 41.362 42.059 0.034 0.000 0.896 199 L HN 0.255 nan 8.230 nan 0.000 0.432 200 Y N 0.111 120.447 120.300 0.061 0.000 2.373 200 Y HA -0.120 4.431 4.550 0.002 0.000 0.293 200 Y C 2.858 178.761 175.900 0.005 0.000 1.129 200 Y CA 0.697 58.839 58.100 0.070 0.000 1.226 200 Y CB -1.343 37.186 38.460 0.114 0.000 1.000 200 Y HN 0.153 nan 8.280 nan 0.000 0.549 201 T N 0.400 115.028 114.554 0.124 0.000 2.708 201 T HA -0.129 4.222 4.350 0.002 0.000 0.266 201 T C 2.151 176.777 174.700 -0.123 0.000 1.037 201 T CA 1.307 63.404 62.100 -0.004 0.000 1.146 201 T CB -0.416 68.438 68.868 -0.023 0.000 0.865 201 T HN 0.206 nan 8.240 nan 0.000 0.435 202 L N -1.105 119.959 121.223 -0.265 0.000 2.202 202 L HA 0.187 4.528 4.340 0.002 0.000 0.205 202 L C 1.592 178.009 176.870 -0.755 0.000 1.083 202 L CA 1.031 55.486 54.840 -0.642 0.000 0.790 202 L CB -0.069 41.352 42.059 -1.063 0.000 0.942 202 L HN 0.261 nan 8.230 nan 0.000 0.452 203 F N -0.800 119.183 119.950 0.057 0.000 2.752 203 F HA 0.445 4.973 4.527 0.002 0.000 0.310 203 F C 1.327 177.183 175.800 0.093 0.000 1.097 203 F CA 0.062 58.118 58.000 0.094 0.000 1.238 203 F CB -0.218 38.863 39.000 0.136 0.000 1.061 203 F HN 0.015 nan 8.300 nan 0.000 0.591 204 G N 1.963 110.871 108.800 0.180 0.000 2.819 204 G HA2 -0.188 3.773 3.960 0.002 0.000 0.682 204 G HA3 -0.188 3.773 3.960 0.002 0.000 0.682 204 G C -1.886 172.977 174.900 -0.062 0.000 1.481 204 G CA -0.426 44.692 45.100 0.031 0.000 0.904 204 G HN 0.057 nan 8.290 nan 0.000 0.563 205 P HA -0.048 nan 4.420 nan 0.000 0.219 205 P C 2.113 179.377 177.300 -0.060 0.000 1.150 205 P CA 1.328 64.082 63.100 -0.577 0.000 0.814 205 P CB 0.126 31.311 31.700 -0.859 0.000 0.787 206 L N -0.767 120.469 121.223 0.021 0.000 2.068 206 L HA 0.051 4.392 4.340 0.002 0.000 0.204 206 L C 2.938 179.950 176.870 0.236 0.000 1.076 206 L CA 1.593 56.498 54.840 0.109 0.000 0.753 206 L CB -1.701 40.362 42.059 0.007 0.000 0.910 206 L HN 0.021 nan 8.230 nan 0.000 0.439 207 G N 0.360 109.412 108.800 0.420 0.000 2.469 207 G HA2 -0.377 3.585 3.960 0.002 0.000 0.219 207 G HA3 -0.377 3.585 3.960 0.002 0.000 0.219 207 G C 1.332 176.508 174.900 0.460 0.000 1.150 207 G CA 1.306 46.752 45.100 0.576 0.000 0.763 207 G HN 0.365 nan 8.290 nan 0.000 0.561 208 N N 0.024 118.947 118.700 0.371 0.000 2.104 208 N HA -0.103 4.638 4.740 0.002 0.000 0.190 208 N C 2.074 177.734 175.510 0.251 0.000 1.024 208 N CA 1.042 54.264 53.050 0.287 0.000 0.853 208 N CB -0.344 38.323 38.487 0.301 0.000 1.008 208 N HN 0.204 nan 8.380 nan 0.000 0.424 209 L N 0.951 122.310 121.223 0.226 0.000 2.042 209 L HA -0.171 4.170 4.340 0.002 0.000 0.210 209 L C 1.427 178.383 176.870 0.143 0.000 1.076 209 L CA 1.821 56.777 54.840 0.192 0.000 0.749 209 L CB -0.863 41.329 42.059 0.222 0.000 0.893 209 L HN 0.204 nan 8.230 nan 0.000 0.432 210 D N -1.688 118.781 120.400 0.114 0.000 2.149 210 D HA -0.231 4.410 4.640 0.002 0.000 0.198 210 D C 2.090 178.247 176.300 -0.239 0.000 0.990 210 D CA 1.525 55.486 54.000 -0.064 0.000 0.839 210 D CB -0.155 40.591 40.800 -0.089 0.000 0.948 210 D HN 0.419 nan 8.370 nan 0.000 0.460 211 Y N 0.524 120.749 120.300 -0.125 0.000 2.286 211 Y HA 0.027 4.579 4.550 0.002 0.000 0.293 211 Y C 2.418 178.332 175.900 0.023 0.000 1.124 211 Y CA 0.283 58.327 58.100 -0.095 0.000 1.178 211 Y CB -0.271 38.086 38.460 -0.173 0.000 1.010 211 Y HN -0.076 nan 8.280 nan 0.000 0.536 212 I N -0.663 120.016 120.570 0.182 0.000 2.163 212 I HA -0.165 4.006 4.170 0.002 0.000 0.243 212 I C 0.895 177.073 176.117 0.102 0.000 1.085 212 I CA 1.650 63.029 61.300 0.131 0.000 1.347 212 I CB -0.595 37.484 38.000 0.131 0.000 1.044 212 I HN 0.351 nan 8.210 nan 0.000 0.408 213 G N -0.467 108.382 108.800 0.081 0.000 3.363 213 G HA2 -0.093 3.868 3.960 0.002 0.000 0.685 213 G HA3 -0.093 3.868 3.960 0.002 0.000 0.685 213 G C -0.215 174.727 174.900 0.071 0.000 1.199 213 G CA -0.861 44.278 45.100 0.064 0.000 0.946 213 G HN -0.029 nan 8.290 nan 0.000 0.558 214 L N 2.021 123.278 121.223 0.056 0.000 2.056 214 L HA 0.049 4.390 4.340 0.002 0.000 0.207 214 L C 2.885 179.766 176.870 0.017 0.000 1.078 214 L CA 2.707 57.573 54.840 0.044 0.000 0.749 214 L CB -0.482 41.600 42.059 0.039 0.000 0.901 214 L HN 0.847 nan 8.230 nan 0.000 0.433 215 D N -0.876 119.544 120.400 0.033 0.000 2.104 215 D HA -0.176 4.465 4.640 0.002 0.000 0.194 215 D C 2.125 178.535 176.300 0.182 0.000 0.994 215 D CA 1.493 55.537 54.000 0.073 0.000 0.830 215 D CB -0.984 39.912 40.800 0.160 0.000 0.959 215 D HN 0.182 nan 8.370 nan 0.000 0.452 216 V N 1.462 121.474 119.914 0.163 0.000 2.287 216 V HA -0.241 3.880 4.120 0.002 0.000 0.248 216 V C 2.878 179.052 176.094 0.135 0.000 1.053 216 V CA 2.204 64.600 62.300 0.161 0.000 1.027 216 V CB -1.055 30.830 31.823 0.103 0.000 0.646 216 V HN 0.434 nan 8.190 nan 0.000 0.447 217 A N -1.378 121.500 122.820 0.097 0.000 1.902 217 A HA -0.259 4.063 4.320 0.002 0.000 0.217 217 A C 2.148 179.751 177.584 0.032 0.000 1.181 217 A CA 2.038 54.119 52.037 0.075 0.000 0.623 217 A CB -0.754 18.294 19.000 0.079 0.000 0.818 217 A HN 0.623 nan 8.150 nan 0.000 0.443 218 Y N -0.851 119.356 120.300 -0.156 0.000 2.145 218 Y HA -0.246 4.305 4.550 0.002 0.000 0.286 218 Y C 2.193 177.958 175.900 -0.224 0.000 1.145 218 Y CA 2.090 60.021 58.100 -0.282 0.000 1.148 218 Y CB -0.418 37.746 38.460 -0.493 0.000 0.981 218 Y HN 0.391 nan 8.280 nan 0.000 0.507 219 Y N -0.712 119.660 120.300 0.119 0.000 2.293 219 Y HA -0.090 4.462 4.550 0.002 0.000 0.291 219 Y C 2.526 178.440 175.900 0.024 0.000 1.137 219 Y CA 0.868 59.004 58.100 0.060 0.000 1.202 219 Y CB -1.141 37.371 38.460 0.087 0.000 0.990 219 Y HN 0.208 nan 8.280 nan 0.000 0.537 220 A N -1.128 121.781 122.820 0.148 0.000 1.872 220 A HA -0.160 4.161 4.320 0.002 0.000 0.214 220 A C 2.509 180.141 177.584 0.080 0.000 1.187 220 A CA 1.770 53.864 52.037 0.096 0.000 0.614 220 A CB -1.157 17.882 19.000 0.066 0.000 0.826 220 A HN 0.330 nan 8.150 nan 0.000 0.442 221 S N -0.684 115.031 115.700 0.026 0.000 2.359 221 S HA -0.162 4.310 4.470 0.002 0.000 0.224 221 S C 1.930 176.533 174.600 0.005 0.000 1.035 221 S CA 1.562 59.776 58.200 0.024 0.000 1.018 221 S CB -0.484 62.720 63.200 0.007 0.000 0.876 221 S HN 0.485 nan 8.310 nan 0.000 0.448 222 L N 0.756 121.914 121.223 -0.108 0.000 2.043 222 L HA -0.131 4.210 4.340 0.002 0.000 0.212 222 L C 2.004 178.917 176.870 0.072 0.000 1.075 222 L CA 2.148 56.952 54.840 -0.060 0.000 0.752 222 L CB -0.950 41.023 42.059 -0.144 0.000 0.891 222 L HN 0.552 nan 8.230 nan 0.000 0.432 223 Y N -0.605 119.682 120.300 -0.022 0.000 2.145 223 Y HA -0.233 4.319 4.550 0.003 0.000 0.286 223 Y C 2.192 178.032 175.900 -0.100 0.000 1.145 223 Y CA 2.030 60.101 58.100 -0.047 0.000 1.148 223 Y CB -0.348 38.086 38.460 -0.044 0.000 0.981 223 Y HN 0.168 nan 8.280 nan 0.000 0.507 224 L N -0.968 120.247 121.223 -0.012 0.000 2.042 224 L HA -0.256 4.085 4.340 0.002 0.000 0.210 224 L C 2.350 179.122 176.870 -0.164 0.000 1.076 224 L CA 1.792 56.467 54.840 -0.275 0.000 0.749 224 L CB -0.896 40.678 42.059 -0.808 0.000 0.893 224 L HN 0.320 nan 8.230 nan 0.000 0.432 225 Y N 1.105 121.361 120.300 -0.074 0.000 2.145 225 Y HA -0.255 4.296 4.550 0.002 0.000 0.286 225 Y C 2.555 178.423 175.900 -0.053 0.000 1.145 225 Y CA 1.573 59.718 58.100 0.074 0.000 1.148 225 Y CB -0.117 38.381 38.460 0.064 0.000 0.981 225 Y HN 0.003 nan 8.280 nan 0.000 0.507 226 K N -0.629 119.672 120.400 -0.165 0.000 2.211 226 K HA -0.173 4.148 4.320 0.002 0.000 0.203 226 K C 2.162 178.505 176.600 -0.428 0.000 1.050 226 K CA 1.185 57.299 56.287 -0.288 0.000 0.945 226 K CB -0.062 32.323 32.500 -0.192 0.000 0.732 226 K HN 0.100 nan 8.250 nan 0.000 0.451 227 R N 0.078 120.206 120.500 -0.619 0.000 2.100 227 R HA 0.019 4.361 4.340 0.002 0.000 0.220 227 R C 1.325 177.164 176.300 -0.768 0.000 1.091 227 R CA 1.347 56.918 56.100 -0.882 0.000 0.986 227 R CB -0.050 29.372 30.300 -1.462 0.000 0.888 227 R HN 0.041 nan 8.270 nan 0.000 0.444 228 F N -1.716 118.130 119.950 -0.173 0.000 2.653 228 F HA 0.448 4.976 4.527 0.002 0.000 0.288 228 F C 1.232 177.032 175.800 -0.001 0.000 1.121 228 F CA 0.374 58.356 58.000 -0.030 0.000 1.384 228 F CB 0.455 39.513 39.000 0.096 0.000 1.115 228 F HN 0.084 nan 8.300 nan 0.000 0.599 229 G N 0.694 109.539 108.800 0.076 0.000 3.818 229 G HA2 0.293 4.254 3.960 0.002 0.000 0.338 229 G HA3 0.293 4.254 3.960 0.002 0.000 0.338 229 G C -1.065 173.907 174.900 0.119 0.000 1.318 229 G CA -0.472 44.624 45.100 -0.007 0.000 1.242 229 G HN -0.120 nan 8.290 nan 0.000 0.493 230 D N 1.121 121.721 120.400 0.334 0.000 2.506 230 D HA 0.318 4.959 4.640 0.002 0.000 0.234 230 D C 1.668 178.122 176.300 0.256 0.000 1.143 230 D CA 0.723 54.822 54.000 0.164 0.000 0.871 230 D CB 0.831 41.562 40.800 -0.115 0.000 1.190 230 D HN 0.454 nan 8.370 nan 0.000 0.459 231 E N 3.027 123.336 120.200 0.182 0.000 2.097 231 E HA -0.311 4.041 4.350 0.002 0.000 0.196 231 E C 1.633 178.262 176.600 0.049 0.000 1.000 231 E CA 2.167 58.678 56.400 0.185 0.000 0.804 231 E CB -0.972 28.782 29.700 0.090 0.000 0.740 231 E HN 0.746 nan 8.360 nan 0.000 0.454 232 K N -0.875 119.475 120.400 -0.084 0.000 2.286 232 K HA -0.094 4.228 4.320 0.002 0.000 0.203 232 K C 1.604 178.138 176.600 -0.110 0.000 1.045 232 K CA 1.725 57.921 56.287 -0.152 0.000 0.935 232 K CB -0.376 31.966 32.500 -0.264 0.000 0.737 232 K HN 0.359 nan 8.250 nan 0.000 0.460 233 F N 1.793 121.822 119.950 0.131 0.000 2.710 233 F HA 0.182 4.710 4.527 0.002 0.000 0.298 233 F C 0.902 176.667 175.800 -0.058 0.000 1.137 233 F CA -0.276 57.796 58.000 0.121 0.000 1.444 233 F CB -0.237 38.916 39.000 0.255 0.000 1.111 233 F HN -0.082 nan 8.300 nan 0.000 0.580 234 K N 3.841 124.156 120.400 -0.140 0.000 2.436 234 K HA 0.025 4.346 4.320 0.002 0.000 0.282 234 K C -2.385 173.993 176.600 -0.370 0.000 1.044 234 K CA -1.522 54.343 56.287 -0.704 0.000 1.028 234 K CB 0.280 32.319 32.500 -0.768 0.000 0.919 234 K HN -0.093 nan 8.250 nan 0.000 0.474 235 P HA 0.105 nan 4.420 nan 0.000 0.271 235 P C -2.550 174.609 177.300 -0.235 0.000 1.233 235 P CA -1.224 61.621 63.100 -0.425 0.000 0.764 235 P CB 0.327 31.489 31.700 -0.896 0.000 0.825 236 P HA 0.092 nan 4.420 nan 0.000 0.271 236 P C 0.980 178.147 177.300 -0.221 0.000 1.216 236 P CA -0.078 62.875 63.100 -0.245 0.000 0.776 236 P CB 1.287 32.700 31.700 -0.478 0.000 0.881 237 E N 3.117 123.256 120.200 -0.101 0.000 2.085 237 E HA -0.169 4.183 4.350 0.002 0.000 0.194 237 E C 1.583 178.148 176.600 -0.058 0.000 0.994 237 E CA 1.207 57.578 56.400 -0.048 0.000 0.801 237 E CB -0.278 29.435 29.700 0.021 0.000 0.743 237 E HN 0.662 nan 8.360 nan 0.000 0.453 238 W N 0.522 121.821 121.300 -0.002 0.000 2.350 238 W HA -0.190 4.471 4.660 0.002 0.000 0.289 238 W C 1.590 178.084 176.519 -0.042 0.000 1.215 238 W CA 0.110 57.441 57.345 -0.023 0.000 1.236 238 W CB -0.754 28.695 29.460 -0.018 0.000 1.130 238 W HN 0.149 nan 8.180 nan 0.000 0.541 239 L N 2.328 123.104 121.223 -0.746 0.000 2.093 239 L HA -0.213 4.128 4.340 0.002 0.000 0.208 239 L C 3.177 179.759 176.870 -0.480 0.000 1.085 239 L CA 2.673 57.048 54.840 -0.775 0.000 0.755 239 L CB -1.002 40.504 42.059 -0.920 0.000 0.904 239 L HN 0.252 nan 8.230 nan 0.000 0.435 240 Q N -0.863 118.641 119.800 -0.493 0.000 2.172 240 Q HA -0.166 4.175 4.340 0.002 0.000 0.200 240 Q C 1.837 177.660 176.000 -0.295 0.000 0.964 240 Q CA 1.731 57.187 55.803 -0.579 0.000 0.855 240 Q CB -0.466 27.966 28.738 -0.510 0.000 0.918 240 Q HN 0.542 nan 8.270 nan 0.000 0.444 241 E N 2.398 122.508 120.200 -0.150 0.000 2.110 241 E HA -0.160 4.191 4.350 0.002 0.000 0.193 241 E C 1.931 178.500 176.600 -0.052 0.000 0.988 241 E CA 1.371 57.732 56.400 -0.066 0.000 0.804 241 E CB -0.463 29.239 29.700 0.003 0.000 0.745 241 E HN 0.313 nan 8.360 nan 0.000 0.458 242 K N -0.288 120.091 120.400 -0.035 0.000 2.063 242 K HA -0.005 4.316 4.320 0.002 0.000 0.208 242 K C 2.258 178.823 176.600 -0.058 0.000 1.048 242 K CA 1.373 57.654 56.287 -0.010 0.000 0.928 242 K CB -0.371 32.163 32.500 0.058 0.000 0.713 242 K HN 0.514 nan 8.250 nan 0.000 0.442 243 I N 0.910 121.395 120.570 -0.141 0.000 2.353 243 I HA -0.218 3.953 4.170 0.002 0.000 0.248 243 I C 2.100 178.162 176.117 -0.092 0.000 1.119 243 I CA 1.070 62.287 61.300 -0.138 0.000 1.417 243 I CB -0.113 37.729 38.000 -0.264 0.000 1.078 243 I HN 0.077 nan 8.210 nan 0.000 0.421 244 K N 0.915 121.252 120.400 -0.105 0.000 2.147 244 K HA -0.149 4.172 4.320 0.002 0.000 0.205 244 K C 1.871 178.451 176.600 -0.033 0.000 1.049 244 K CA 1.160 57.410 56.287 -0.062 0.000 0.936 244 K CB -0.056 32.405 32.500 -0.065 0.000 0.722 244 K HN 0.205 nan 8.250 nan 0.000 0.446 245 K N -0.491 119.891 120.400 -0.029 0.000 2.486 245 K HA 0.009 4.330 4.320 0.002 0.000 0.194 245 K C 0.825 177.422 176.600 -0.005 0.000 1.033 245 K CA 0.544 56.824 56.287 -0.012 0.000 1.004 245 K CB 0.392 32.888 32.500 -0.006 0.000 0.798 245 K HN 0.354 nan 8.250 nan 0.000 0.495 246 G N 2.012 110.807 108.800 -0.007 0.000 2.155 246 G HA2 -0.297 3.665 3.960 0.002 0.000 0.257 246 G HA3 -0.297 3.665 3.960 0.002 0.000 0.257 246 G C -0.379 174.527 174.900 0.010 0.000 0.983 246 G CA 0.183 45.285 45.100 0.004 0.000 0.676 246 G HN 0.456 nan 8.290 nan 0.000 0.528 247 E N 0.476 120.681 120.200 0.009 0.000 2.028 247 E HA 0.345 4.696 4.350 0.002 0.000 0.275 247 E C 1.578 178.193 176.600 0.025 0.000 1.171 247 E CA 0.148 56.561 56.400 0.021 0.000 1.186 247 E CB 0.507 30.221 29.700 0.025 0.000 1.256 247 E HN 0.648 nan 8.360 nan 0.000 0.474 248 V N -0.975 118.952 119.914 0.021 0.000 3.649 248 V HA 0.431 4.553 4.120 0.002 0.000 0.275 248 V C 0.849 176.951 176.094 0.015 0.000 1.281 248 V CA 0.485 62.797 62.300 0.020 0.000 1.143 248 V CB -0.336 31.504 31.823 0.027 0.000 0.892 248 V HN 0.544 nan 8.190 nan 0.000 0.441 249 G N -0.168 108.632 108.800 0.000 0.000 2.280 249 G HA2 -0.056 3.905 3.960 0.002 0.000 0.277 249 G HA3 -0.056 3.905 3.960 0.002 0.000 0.277 249 G C 0.029 174.817 174.900 -0.186 0.000 1.288 249 G CA -0.198 44.858 45.100 -0.072 0.000 1.075 249 G HN 0.303 nan 8.290 nan 0.000 0.480 250 V N 2.188 121.781 119.914 -0.534 0.000 2.380 250 V HA -0.228 3.893 4.120 0.002 0.000 0.251 250 V C 3.050 178.934 176.094 -0.350 0.000 1.063 250 V CA 3.259 65.069 62.300 -0.818 0.000 1.055 250 V CB -0.782 30.189 31.823 -1.421 0.000 0.657 250 V HN 0.895 nan 8.190 nan 0.000 0.455 251 K N 1.388 121.723 120.400 -0.109 0.000 2.147 251 K HA -0.092 4.229 4.320 0.002 0.000 0.205 251 K C 1.764 178.377 176.600 0.022 0.000 1.049 251 K CA 1.879 58.201 56.287 0.059 0.000 0.936 251 K CB -0.317 32.254 32.500 0.118 0.000 0.722 251 K HN 0.411 nan 8.250 nan 0.000 0.446 252 A N 0.515 123.335 122.820 0.000 0.000 2.308 252 A HA 0.361 4.682 4.320 0.002 0.000 0.217 252 A C 1.479 179.079 177.584 0.026 0.000 1.216 252 A CA 0.412 52.459 52.037 0.018 0.000 0.864 252 A CB -0.179 18.834 19.000 0.021 0.000 0.902 252 A HN 0.596 nan 8.150 nan 0.000 0.499 253 G N -0.825 107.989 108.800 0.023 0.000 2.184 253 G HA2 -0.280 3.681 3.960 0.002 0.000 0.264 253 G HA3 -0.280 3.681 3.960 0.002 0.000 0.264 253 G C 0.132 175.119 174.900 0.144 0.000 0.975 253 G CA 0.786 45.932 45.100 0.077 0.000 0.642 253 G HN 0.846 nan 8.290 nan 0.000 0.536 254 K N -0.853 119.628 120.400 0.134 0.000 2.587 254 K HA 0.540 4.861 4.320 0.002 0.000 0.256 254 K C 0.512 177.177 176.600 0.108 0.000 0.974 254 K CA 0.024 56.390 56.287 0.131 0.000 0.855 254 K CB 0.582 33.119 32.500 0.061 0.000 1.292 254 K HN 0.536 nan 8.250 nan 0.000 0.444 255 G N 2.696 111.581 108.800 0.143 0.000 3.190 255 G HA2 0.197 4.158 3.960 0.002 0.000 0.191 255 G HA3 0.197 4.158 3.960 0.002 0.000 0.191 255 G C 0.713 175.627 174.900 0.023 0.000 1.523 255 G CA -0.302 44.849 45.100 0.085 0.000 0.842 255 G HN 0.460 nan 8.290 nan 0.000 0.782 256 I N 0.123 120.664 120.570 -0.048 0.000 2.226 256 I HA 0.055 4.226 4.170 0.002 0.000 0.245 256 I C 0.545 176.363 176.117 -0.499 0.000 1.100 256 I CA 1.046 62.133 61.300 -0.354 0.000 1.374 256 I CB -0.162 37.499 38.000 -0.566 0.000 1.057 256 I HN 0.122 nan 8.210 nan 0.000 0.413 257 Y N -0.371 119.958 120.300 0.049 0.000 2.659 257 Y HA 0.496 5.047 4.550 0.002 0.000 0.333 257 Y C 0.025 175.784 175.900 -0.235 0.000 1.064 257 Y CA -1.580 56.438 58.100 -0.138 0.000 1.141 257 Y CB 0.643 38.946 38.460 -0.261 0.000 1.316 257 Y HN -0.128 nan 8.280 nan 0.000 0.509 258 E N 0.246 120.295 120.200 -0.251 0.000 2.202 258 E HA 0.464 4.815 4.350 0.002 0.000 0.272 258 E C -1.785 174.460 176.600 -0.592 0.000 0.951 258 E CA -0.719 55.535 56.400 -0.244 0.000 0.813 258 E CB 1.802 31.439 29.700 -0.105 0.000 1.151 258 E HN 0.451 nan 8.360 nan 0.000 0.398 259 Y N -0.455 119.820 120.300 -0.042 0.000 2.545 259 Y HA 0.535 5.086 4.550 0.002 0.000 0.348 259 Y C 0.619 176.482 175.900 -0.062 0.000 1.002 259 Y CA -0.873 57.180 58.100 -0.079 0.000 1.039 259 Y CB 2.178 40.532 38.460 -0.177 0.000 1.271 259 Y HN 0.617 nan 8.280 nan 0.000 0.467 260 G N 0.792 109.647 108.800 0.092 0.000 2.552 260 G HA2 0.414 4.375 3.960 0.002 0.000 0.318 260 G HA3 0.414 4.375 3.960 0.002 0.000 0.318 260 G C -1.808 173.120 174.900 0.045 0.000 1.240 260 G CA -1.499 43.631 45.100 0.051 0.000 1.002 260 G HN 0.452 nan 8.290 nan 0.000 0.493 261 P HA 0.054 nan 4.420 nan 0.000 0.223 261 P C 1.165 178.496 177.300 0.052 0.000 1.151 261 P CA 1.486 64.610 63.100 0.040 0.000 0.787 261 P CB 0.209 31.935 31.700 0.043 0.000 0.788 262 K N -0.250 120.185 120.400 0.058 0.000 2.410 262 K HA 0.527 4.848 4.320 0.002 0.000 0.200 262 K C 1.932 178.588 176.600 0.094 0.000 1.023 262 K CA 0.681 57.016 56.287 0.080 0.000 1.149 262 K CB -0.939 31.605 32.500 0.073 0.000 0.859 262 K HN 0.167 nan 8.250 nan 0.000 0.514 263 A N 0.280 123.128 122.820 0.046 0.000 1.883 263 A HA -0.109 4.213 4.320 0.002 0.000 0.217 263 A C 2.173 179.845 177.584 0.148 0.000 1.186 263 A CA 1.752 53.831 52.037 0.071 0.000 0.624 263 A CB -0.628 18.308 19.000 -0.108 0.000 0.822 263 A HN 0.622 nan 8.150 nan 0.000 0.444 264 Y N 0.388 120.798 120.300 0.183 0.000 2.145 264 Y HA -0.149 4.402 4.550 0.002 0.000 0.286 264 Y C 2.922 178.876 175.900 0.089 0.000 1.145 264 Y CA 1.423 59.615 58.100 0.154 0.000 1.148 264 Y CB -0.966 37.546 38.460 0.087 0.000 0.981 264 Y HN 0.337 nan 8.280 nan 0.000 0.507 265 E N -0.106 120.239 120.200 0.241 0.000 2.077 265 E HA -0.207 4.145 4.350 0.002 0.000 0.193 265 E C 1.979 178.658 176.600 0.131 0.000 0.989 265 E CA 1.350 57.841 56.400 0.153 0.000 0.800 265 E CB -0.462 29.311 29.700 0.121 0.000 0.746 265 E HN 0.671 nan 8.360 nan 0.000 0.452 266 E N -0.129 120.157 120.200 0.142 0.000 2.077 266 E HA -0.192 4.159 4.350 0.002 0.000 0.193 266 E C 2.366 179.068 176.600 0.169 0.000 0.989 266 E CA 1.157 57.641 56.400 0.141 0.000 0.800 266 E CB -0.237 29.552 29.700 0.148 0.000 0.746 266 E HN 0.198 nan 8.360 nan 0.000 0.452 267 R N 0.978 121.584 120.500 0.177 0.000 2.112 267 R HA -0.204 4.137 4.340 0.002 0.000 0.242 267 R C 2.215 178.605 176.300 0.151 0.000 1.137 267 R CA 1.903 58.088 56.100 0.141 0.000 0.944 267 R CB -0.440 29.644 30.300 -0.360 0.000 0.857 267 R HN 0.029 nan 8.270 nan 0.000 0.435 268 V N 1.326 121.295 119.914 0.091 0.000 2.343 268 V HA -0.229 3.892 4.120 0.002 0.000 0.247 268 V C 2.191 178.335 176.094 0.083 0.000 1.051 268 V CA 2.243 64.590 62.300 0.079 0.000 1.036 268 V CB -0.593 31.269 31.823 0.065 0.000 0.654 268 V HN 0.459 nan 8.190 nan 0.000 0.451 269 E N -0.017 120.233 120.200 0.084 0.000 2.058 269 E HA -0.246 4.106 4.350 0.002 0.000 0.194 269 E C 2.488 179.124 176.600 0.061 0.000 0.997 269 E CA 1.437 57.878 56.400 0.067 0.000 0.801 269 E CB -0.213 29.525 29.700 0.063 0.000 0.746 269 E HN 0.552 nan 8.360 nan 0.000 0.450 270 R N 0.344 120.890 120.500 0.075 0.000 2.075 270 R HA -0.083 4.258 4.340 0.002 0.000 0.232 270 R C 2.500 178.819 176.300 0.031 0.000 1.126 270 R CA 0.876 56.996 56.100 0.035 0.000 0.963 270 R CB -0.288 30.018 30.300 0.010 0.000 0.858 270 R HN 0.162 nan 8.270 nan 0.000 0.435 271 L N 0.812 122.085 121.223 0.084 0.000 2.056 271 L HA -0.176 4.165 4.340 0.002 0.000 0.207 271 L C 2.275 179.185 176.870 0.067 0.000 1.078 271 L CA 1.480 56.369 54.840 0.081 0.000 0.749 271 L CB -0.285 41.846 42.059 0.119 0.000 0.901 271 L HN 0.105 nan 8.230 nan 0.000 0.433 272 K N 0.132 120.570 120.400 0.064 0.000 2.097 272 K HA -0.194 4.128 4.320 0.002 0.000 0.206 272 K C 2.129 178.765 176.600 0.060 0.000 1.049 272 K CA 1.377 57.699 56.287 0.058 0.000 0.933 272 K CB -0.060 32.471 32.500 0.051 0.000 0.717 272 K HN 0.239 nan 8.250 nan 0.000 0.442 273 K N 0.558 120.989 120.400 0.052 0.000 2.057 273 K HA -0.132 4.189 4.320 0.002 0.000 0.206 273 K C 2.054 178.704 176.600 0.083 0.000 1.050 273 K CA 0.920 57.239 56.287 0.054 0.000 0.935 273 K CB -0.143 32.371 32.500 0.024 0.000 0.715 273 K HN -0.000 nan 8.250 nan 0.000 0.439 274 L N 1.440 122.701 121.223 0.064 0.000 2.056 274 L HA -0.112 4.230 4.340 0.002 0.000 0.207 274 L C 1.821 178.780 176.870 0.149 0.000 1.078 274 L CA 1.465 56.364 54.840 0.098 0.000 0.749 274 L CB -0.358 41.722 42.059 0.036 0.000 0.901 274 L HN 0.127 nan 8.230 nan 0.000 0.433 275 L N -0.611 120.675 121.223 0.105 0.000 2.013 275 L HA -0.275 4.067 4.340 0.002 0.000 0.212 275 L C 2.808 179.731 176.870 0.089 0.000 1.073 275 L CA 1.903 56.800 54.840 0.096 0.000 0.753 275 L CB -0.633 41.473 42.059 0.079 0.000 0.890 275 L HN 0.313 nan 8.230 nan 0.000 0.432 276 R N -0.246 120.308 120.500 0.091 0.000 2.083 276 R HA -0.253 4.088 4.340 0.002 0.000 0.237 276 R C 2.406 178.759 176.300 0.087 0.000 1.137 276 R CA 2.022 58.168 56.100 0.077 0.000 0.951 276 R CB -0.462 29.885 30.300 0.078 0.000 0.851 276 R HN 0.242 nan 8.270 nan 0.000 0.434 277 F N 1.017 120.972 119.950 0.009 0.000 2.126 277 F HA -0.126 4.402 4.527 0.002 0.000 0.299 277 F C 1.600 177.405 175.800 0.009 0.000 1.096 277 F CA 1.492 59.495 58.000 0.005 0.000 1.255 277 F CB -0.124 38.874 39.000 -0.003 0.000 0.997 277 F HN 0.011 nan 8.300 nan 0.000 0.479 278 L N -0.029 121.173 121.223 -0.035 0.000 2.552 278 L HA 0.157 4.498 4.340 0.002 0.000 0.227 278 L C 1.701 178.513 176.870 -0.096 0.000 1.146 278 L CA 0.661 55.435 54.840 -0.110 0.000 0.858 278 L CB -1.063 41.030 42.059 0.056 0.000 0.969 278 L HN 0.446 nan 8.230 nan 0.000 0.451 279 G N 0.519 109.279 108.800 -0.067 0.000 2.176 279 G HA2 -0.283 3.678 3.960 0.002 0.000 0.252 279 G HA3 -0.283 3.678 3.960 0.002 0.000 0.252 279 G C 0.501 175.407 174.900 0.010 0.000 1.024 279 G CA 0.217 45.295 45.100 -0.037 0.000 0.755 279 G HN 0.369 nan 8.290 nan 0.000 0.507 280 L N -0.259 120.988 121.223 0.041 0.000 2.700 280 L HA 0.308 4.649 4.340 0.002 0.000 0.234 280 L C 1.123 178.021 176.870 0.047 0.000 1.156 280 L CA -0.198 54.683 54.840 0.069 0.000 0.946 280 L CB -0.140 42.003 42.059 0.141 0.000 1.216 280 L HN 0.375 nan 8.230 nan 0.000 0.493 281 E N 0.000 120.220 120.200 0.034 0.000 2.725 281 E HA 0.000 4.351 4.350 0.002 0.000 0.291 281 E CA 0.000 56.417 56.400 0.029 0.000 0.976 281 E CB 0.000 29.718 29.700 0.031 0.000 0.812 281 E HN 0.000 nan 8.360 nan 0.000 0.440