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 1xix_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVLNLNDPQA VERYEEFMRQ SPYGQVTQDL GWAKVKNNWE PVDVYLEDDQ DATA SEQUENCE GAIIAAMSML LGDTPTDKKF AYASKGPVMD VTDVDLLDRL VDEAVKALDG DATA SEQUENCE RAYVLRFDPE VAYSDEFNTT LQDHGYVTRN RNVADAGMHA TIQPRLNMVL DATA SEQUENCE DLTKFPDAKT TLDLYPSKTK SKIKRPFRDG VEVHSGNSAT ELDEFFKTYT DATA SEQUENCE TMAERHGITH RPIEYFQRMQ AAFDADTMRI FVAEREGKLL STGIALKYGR DATA SEQUENCE KIWYMYAGSM DGNTYYAPYA VQSEMIQWAL DTNTDLYDLG GIESESTDDS DATA SEQUENCE LYVFKHVFVK DAPREYIGEI DKVLDPEVYA ELVKD 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.007 177.300 -0.489 0.000 1.155 1 P CA 0.000 62.812 63.100 -0.479 0.000 0.800 1 P CB 0.000 31.411 31.700 -0.482 0.000 0.726 2 V N 1.284 121.062 119.914 -0.227 0.000 2.539 2 V HA 0.589 4.916 4.120 0.345 0.000 0.292 2 V C -0.449 175.642 176.094 -0.004 0.000 1.045 2 V CA -0.755 61.482 62.300 -0.106 0.000 0.945 2 V CB 1.311 33.099 31.823 -0.059 0.000 0.993 2 V HN 0.619 nan 8.190 nan 0.000 0.464 3 L N 6.248 127.502 121.223 0.050 0.000 2.360 3 L HA 0.418 4.965 4.340 0.345 0.000 0.276 3 L C 0.201 177.066 176.870 -0.008 0.000 1.121 3 L CA 0.422 55.299 54.840 0.062 0.000 0.845 3 L CB 0.752 42.724 42.059 -0.146 0.000 1.143 3 L HN 0.800 nan 8.230 nan 0.000 0.452 4 N N 5.012 123.721 118.700 0.015 0.000 2.439 4 N HA 0.094 5.041 4.740 0.345 0.000 0.243 4 N C 0.740 176.238 175.510 -0.019 0.000 1.088 4 N CA 0.036 53.086 53.050 -0.001 0.000 0.940 4 N CB 0.383 38.879 38.487 0.014 0.000 1.180 4 N HN 0.815 nan 8.380 nan 0.000 0.505 5 L N 2.679 123.882 121.223 -0.033 0.000 2.450 5 L HA -0.107 4.440 4.340 0.345 0.000 0.224 5 L C 0.756 177.614 176.870 -0.020 0.000 1.149 5 L CA 0.860 55.677 54.840 -0.038 0.000 0.816 5 L CB -0.219 41.818 42.059 -0.037 0.000 0.932 5 L HN 0.515 nan 8.230 nan 0.000 0.449 6 N N -1.244 117.450 118.700 -0.011 0.000 2.280 6 N HA -0.034 4.914 4.740 0.345 0.000 0.192 6 N C 0.069 175.579 175.510 -0.000 0.000 1.109 6 N CA -0.018 53.029 53.050 -0.005 0.000 0.855 6 N CB 0.296 38.781 38.487 -0.002 0.000 0.974 6 N HN 0.082 nan 8.380 nan 0.000 0.482 7 D N 0.474 120.875 120.400 0.001 0.000 2.467 7 D HA 0.167 5.014 4.640 0.345 0.000 0.220 7 D C -1.843 174.461 176.300 0.007 0.000 1.103 7 D CA -2.363 51.642 54.000 0.007 0.000 0.886 7 D CB 1.382 42.190 40.800 0.014 0.000 1.025 7 D HN -0.034 nan 8.370 nan 0.000 0.514 8 P HA -0.193 nan 4.420 nan 0.000 0.216 8 P C 1.312 178.621 177.300 0.015 0.000 1.153 8 P CA 1.236 64.342 63.100 0.010 0.000 0.858 8 P CB 0.323 32.028 31.700 0.008 0.000 0.789 9 Q N -0.687 119.122 119.800 0.015 0.000 2.079 9 Q HA -0.154 4.393 4.340 0.345 0.000 0.200 9 Q C 2.041 178.053 176.000 0.019 0.000 0.974 9 Q CA 1.733 57.546 55.803 0.017 0.000 0.840 9 Q CB -0.625 28.122 28.738 0.015 0.000 0.898 9 Q HN 0.097 nan 8.270 nan 0.000 0.430 10 A N 0.004 122.836 122.820 0.019 0.000 1.877 10 A HA -0.135 4.392 4.320 0.345 0.000 0.216 10 A C 2.222 179.819 177.584 0.023 0.000 1.186 10 A CA 1.514 53.562 52.037 0.018 0.000 0.620 10 A CB -0.832 18.188 19.000 0.033 0.000 0.822 10 A HN 0.307 nan 8.150 nan 0.000 0.443 11 V N 0.155 120.082 119.914 0.022 0.000 2.332 11 V HA -0.265 4.062 4.120 0.345 0.000 0.248 11 V C 2.646 178.796 176.094 0.093 0.000 1.055 11 V CA 2.518 64.840 62.300 0.037 0.000 1.038 11 V CB -0.709 31.124 31.823 0.015 0.000 0.651 11 V HN 0.713 nan 8.190 nan 0.000 0.450 12 E N 0.440 120.677 120.200 0.063 0.000 2.106 12 E HA -0.212 4.346 4.350 0.345 0.000 0.192 12 E C 2.332 178.974 176.600 0.070 0.000 0.984 12 E CA 1.416 57.855 56.400 0.065 0.000 0.806 12 E CB -0.325 29.398 29.700 0.040 0.000 0.750 12 E HN 0.464 nan 8.360 nan 0.000 0.458 13 R N -1.273 119.257 120.500 0.049 0.000 2.092 13 R HA -0.169 4.378 4.340 0.345 0.000 0.231 13 R C 2.211 178.537 176.300 0.043 0.000 1.119 13 R CA 1.408 57.521 56.100 0.023 0.000 0.970 13 R CB -0.453 29.832 30.300 -0.026 0.000 0.864 13 R HN 0.312 nan 8.270 nan 0.000 0.440 14 Y N 1.411 121.660 120.300 -0.085 0.000 2.145 14 Y HA -0.189 4.557 4.550 0.326 0.000 0.286 14 Y C 2.163 178.113 175.900 0.084 0.000 1.145 14 Y CA 1.694 59.757 58.100 -0.062 0.000 1.148 14 Y CB 0.099 38.518 38.460 -0.068 0.000 0.981 14 Y HN 0.068 nan 8.280 nan 0.000 0.507 15 E N 0.326 120.676 120.200 0.249 0.000 2.077 15 E HA -0.232 4.325 4.350 0.345 0.000 0.193 15 E C 2.016 178.666 176.600 0.082 0.000 0.989 15 E CA 1.569 58.079 56.400 0.182 0.000 0.800 15 E CB -0.262 29.541 29.700 0.173 0.000 0.746 15 E HN 0.771 nan 8.360 nan 0.000 0.452 16 E N 0.446 120.684 120.200 0.065 0.000 2.110 16 E HA -0.192 4.365 4.350 0.345 0.000 0.193 16 E C 1.968 178.568 176.600 0.001 0.000 0.988 16 E CA 1.042 57.456 56.400 0.023 0.000 0.804 16 E CB -0.819 28.898 29.700 0.029 0.000 0.745 16 E HN 0.257 nan 8.360 nan 0.000 0.458 17 F N 0.957 120.844 119.950 -0.106 0.000 2.146 17 F HA -0.057 4.680 4.527 0.350 0.000 0.298 17 F C 1.994 177.724 175.800 -0.118 0.000 1.096 17 F CA 1.563 59.485 58.000 -0.129 0.000 1.275 17 F CB -0.177 38.703 39.000 -0.199 0.000 1.008 17 F HN -0.027 nan 8.300 nan 0.000 0.480 18 M N 0.548 120.006 119.600 -0.238 0.000 2.086 18 M HA -0.170 4.517 4.480 0.345 0.000 0.261 18 M C 2.278 178.463 176.300 -0.192 0.000 1.067 18 M CA 1.726 56.895 55.300 -0.219 0.000 1.116 18 M CB -1.359 31.264 32.600 0.039 0.000 1.348 18 M HN 0.167 nan 8.290 nan 0.000 0.407 19 R N -0.226 120.170 120.500 -0.173 0.000 2.148 19 R HA -0.124 4.424 4.340 0.345 0.000 0.227 19 R C 1.956 178.063 176.300 -0.322 0.000 1.103 19 R CA 1.025 56.930 56.100 -0.324 0.000 0.983 19 R CB -0.179 29.998 30.300 -0.203 0.000 0.874 19 R HN 0.558 nan 8.270 nan 0.000 0.451 20 Q N -0.252 119.382 119.800 -0.276 0.000 2.356 20 Q HA 0.121 4.669 4.340 0.345 0.000 0.205 20 Q C 0.117 175.938 176.000 -0.298 0.000 0.901 20 Q CA -0.137 55.518 55.803 -0.246 0.000 0.938 20 Q CB 1.026 29.664 28.738 -0.167 0.000 1.081 20 Q HN 0.009 nan 8.270 nan 0.000 0.517 21 S N 1.682 117.130 115.700 -0.420 0.000 2.548 21 S HA 0.127 4.804 4.470 0.345 0.000 0.277 21 S C -1.597 172.812 174.600 -0.317 0.000 1.315 21 S CA -1.567 56.375 58.200 -0.430 0.000 1.050 21 S CB 0.734 63.537 63.200 -0.662 0.000 0.918 21 S HN 0.065 nan 8.310 nan 0.000 0.497 22 P HA -0.035 nan 4.420 nan 0.000 0.230 22 P C 0.052 177.053 177.300 -0.498 0.000 1.158 22 P CA 0.986 63.817 63.100 -0.448 0.000 0.769 22 P CB -0.127 31.239 31.700 -0.557 0.000 0.807 23 Y N -0.192 120.020 120.300 -0.146 0.000 2.458 23 Y HA 0.352 5.106 4.550 0.339 0.000 0.256 23 Y C 1.869 177.704 175.900 -0.108 0.000 1.159 23 Y CA -0.561 57.465 58.100 -0.122 0.000 1.261 23 Y CB -0.289 38.108 38.460 -0.105 0.000 1.119 23 Y HN -0.097 nan 8.280 nan 0.000 0.524 24 G N 1.129 109.927 108.800 -0.004 0.000 2.391 24 G HA2 0.237 4.404 3.960 0.345 0.000 0.234 24 G HA3 0.237 4.404 3.960 0.345 0.000 0.234 24 G C -0.272 174.737 174.900 0.181 0.000 1.284 24 G CA -0.115 45.055 45.100 0.117 0.000 0.873 24 G HN 0.078 nan 8.290 nan 0.000 0.549 25 Q N 0.974 120.803 119.800 0.049 0.000 2.331 25 Q HA 0.199 4.746 4.340 0.345 0.000 0.272 25 Q C 0.880 176.414 176.000 -0.778 0.000 1.062 25 Q CA -0.896 54.765 55.803 -0.236 0.000 0.806 25 Q CB 1.912 30.511 28.738 -0.233 0.000 1.312 25 Q HN 0.346 nan 8.270 nan 0.000 0.431 26 V N 2.857 122.236 119.914 -0.892 0.000 2.407 26 V HA -0.219 4.108 4.120 0.345 0.000 0.248 26 V C 1.803 177.475 176.094 -0.704 0.000 1.055 26 V CA 2.945 64.607 62.300 -1.063 0.000 1.049 26 V CB -0.219 31.223 31.823 -0.635 0.000 0.662 26 V HN 0.989 nan 8.190 nan 0.000 0.455 27 T N -3.034 111.067 114.554 -0.754 0.000 3.163 27 T HA -0.058 4.499 4.350 0.345 0.000 0.260 27 T C 1.507 175.915 174.700 -0.487 0.000 1.156 27 T CA 0.719 62.161 62.100 -1.097 0.000 1.072 27 T CB -0.050 68.209 68.868 -1.016 0.000 0.937 27 T HN 0.474 nan 8.240 nan 0.000 0.528 28 Q N 0.664 120.282 119.800 -0.304 0.000 2.281 28 Q HA 0.216 4.763 4.340 0.345 0.000 0.215 28 Q C 0.312 176.342 176.000 0.049 0.000 0.867 28 Q CA 0.006 55.754 55.803 -0.092 0.000 0.940 28 Q CB 0.257 28.944 28.738 -0.085 0.000 1.111 28 Q HN 0.670 nan 8.270 nan 0.000 0.513 29 D N 0.459 120.862 120.400 0.005 0.000 2.372 29 D HA 0.015 4.862 4.640 0.345 0.000 0.243 29 D C 1.139 177.609 176.300 0.283 0.000 1.121 29 D CA -0.090 54.032 54.000 0.202 0.000 0.898 29 D CB 1.140 42.099 40.800 0.265 0.000 1.202 29 D HN 0.063 nan 8.370 nan 0.000 0.428 30 L N 2.867 124.260 121.223 0.284 0.000 2.353 30 L HA -0.069 4.478 4.340 0.345 0.000 0.220 30 L C 2.390 179.333 176.870 0.122 0.000 1.133 30 L CA 0.869 55.826 54.840 0.195 0.000 0.798 30 L CB -0.316 41.833 42.059 0.149 0.000 0.922 30 L HN 0.559 nan 8.230 nan 0.000 0.445 31 G N -1.008 107.859 108.800 0.111 0.000 2.443 31 G HA2 -0.258 3.909 3.960 0.345 0.000 0.219 31 G HA3 -0.258 3.909 3.960 0.345 0.000 0.219 31 G C 1.408 176.356 174.900 0.079 0.000 1.131 31 G CA -0.147 44.878 45.100 -0.125 0.000 0.775 31 G HN 0.503 nan 8.290 nan 0.000 0.547 32 W N 1.345 122.706 121.300 0.101 0.000 2.374 32 W HA -0.059 4.795 4.660 0.324 0.000 0.288 32 W C 2.461 178.974 176.519 -0.010 0.000 1.218 32 W CA 1.014 58.410 57.345 0.086 0.000 1.245 32 W CB 0.091 29.587 29.460 0.060 0.000 1.126 32 W HN 0.317 nan 8.180 nan 0.000 0.545 33 A N 0.698 123.556 122.820 0.064 0.000 1.972 33 A HA -0.216 4.311 4.320 0.345 0.000 0.219 33 A C 1.889 179.411 177.584 -0.104 0.000 1.169 33 A CA 1.733 53.753 52.037 -0.028 0.000 0.635 33 A CB -0.651 18.371 19.000 0.037 0.000 0.810 33 A HN 0.300 nan 8.150 nan 0.000 0.446 34 K N -0.528 119.800 120.400 -0.120 0.000 2.211 34 K HA -0.003 4.524 4.320 0.345 0.000 0.203 34 K C 1.756 178.213 176.600 -0.239 0.000 1.050 34 K CA 1.130 57.326 56.287 -0.150 0.000 0.945 34 K CB -0.158 32.247 32.500 -0.157 0.000 0.732 34 K HN 0.328 nan 8.250 nan 0.000 0.451 35 V N 1.472 121.159 119.914 -0.379 0.000 2.346 35 V HA -0.125 4.202 4.120 0.345 0.000 0.244 35 V C 1.018 176.773 176.094 -0.564 0.000 1.037 35 V CA 1.316 63.239 62.300 -0.629 0.000 1.029 35 V CB -0.098 31.129 31.823 -0.993 0.000 0.663 35 V HN 0.151 nan 8.190 nan 0.000 0.454 36 K N 2.860 122.942 120.400 -0.531 0.000 3.006 36 K HA 0.101 4.628 4.320 0.345 0.000 0.262 36 K C 0.934 177.538 176.600 0.007 0.000 1.289 36 K CA -0.085 56.053 56.287 -0.249 0.000 1.245 36 K CB -0.665 31.562 32.500 -0.454 0.000 1.614 36 K HN 0.596 nan 8.250 nan 0.000 0.322 37 N N 0.579 119.273 118.700 -0.009 0.000 2.573 37 N HA -0.195 4.752 4.740 0.345 0.000 0.187 37 N C 0.570 176.147 175.510 0.113 0.000 1.107 37 N CA 0.846 53.917 53.050 0.036 0.000 0.918 37 N CB -0.409 38.071 38.487 -0.012 0.000 0.966 37 N HN 0.505 nan 8.380 nan 0.000 0.448 38 N N -2.357 116.469 118.700 0.209 0.000 2.280 38 N HA 0.045 4.992 4.740 0.345 0.000 0.192 38 N C -0.676 174.929 175.510 0.158 0.000 1.109 38 N CA -0.606 52.543 53.050 0.165 0.000 0.855 38 N CB -0.022 38.547 38.487 0.137 0.000 0.974 38 N HN 0.045 nan 8.380 nan 0.000 0.482 39 W N 1.463 122.788 121.300 0.040 0.000 2.647 39 W HA 0.413 5.285 4.660 0.353 0.000 0.353 39 W C 0.031 176.579 176.519 0.048 0.000 1.080 39 W CA -0.928 56.458 57.345 0.068 0.000 1.208 39 W CB 0.932 30.450 29.460 0.097 0.000 1.396 39 W HN -0.123 nan 8.180 nan 0.000 0.573 40 E N 3.966 124.332 120.200 0.276 0.000 2.174 40 E HA 0.286 4.843 4.350 0.345 0.000 0.282 40 E C -2.213 174.491 176.600 0.172 0.000 0.992 40 E CA -2.087 54.414 56.400 0.168 0.000 0.803 40 E CB 1.366 31.132 29.700 0.110 0.000 1.090 40 E HN -0.048 nan 8.360 nan 0.000 0.396 41 P HA 0.181 nan 4.420 nan 0.000 0.290 41 P C -1.014 176.319 177.300 0.055 0.000 1.276 41 P CA -0.461 62.692 63.100 0.088 0.000 0.808 41 P CB 1.442 33.177 31.700 0.059 0.000 0.966 42 V N 3.525 123.468 119.914 0.048 0.000 2.610 42 V HA 0.306 4.633 4.120 0.345 0.000 0.298 42 V C -0.752 175.351 176.094 0.015 0.000 1.067 42 V CA -0.465 61.849 62.300 0.024 0.000 0.894 42 V CB 2.047 33.891 31.823 0.034 0.000 1.015 42 V HN 0.542 nan 8.190 nan 0.000 0.432 43 D N 3.517 123.904 120.400 -0.022 0.000 2.481 43 D HA 0.730 5.577 4.640 0.345 0.000 0.244 43 D C -0.506 175.809 176.300 0.026 0.000 1.057 43 D CA -0.251 53.739 54.000 -0.016 0.000 0.848 43 D CB 3.179 43.853 40.800 -0.209 0.000 1.388 43 D HN 0.517 nan 8.370 nan 0.000 0.475 44 V N -1.081 118.913 119.914 0.133 0.000 3.141 44 V HA 0.910 5.237 4.120 0.345 0.000 0.312 44 V C -1.412 174.858 176.094 0.292 0.000 1.157 44 V CA -0.811 61.551 62.300 0.104 0.000 1.041 44 V CB 1.887 33.699 31.823 -0.019 0.000 1.071 44 V HN 0.738 nan 8.190 nan 0.000 0.441 45 Y N -0.364 119.977 120.300 0.070 0.000 2.750 45 Y HA 0.857 5.620 4.550 0.355 0.000 0.335 45 Y C -1.840 174.024 175.900 -0.060 0.000 1.252 45 Y CA -1.573 56.529 58.100 0.002 0.000 1.064 45 Y CB 1.364 39.842 38.460 0.030 0.000 1.321 45 Y HN 0.728 nan 8.280 nan 0.000 0.451 46 L N 1.292 122.549 121.223 0.056 0.000 2.333 46 L HA 0.660 5.207 4.340 0.345 0.000 0.263 46 L C -0.916 175.982 176.870 0.048 0.000 1.014 46 L CA -0.926 53.900 54.840 -0.023 0.000 0.820 46 L CB 2.575 44.600 42.059 -0.056 0.000 1.352 46 L HN 0.774 nan 8.230 nan 0.000 0.421 47 E N 0.051 120.268 120.200 0.028 0.000 2.277 47 E HA 0.262 4.819 4.350 0.345 0.000 0.266 47 E C -1.374 175.225 176.600 -0.003 0.000 0.901 47 E CA -0.812 55.603 56.400 0.026 0.000 0.782 47 E CB 2.292 32.038 29.700 0.076 0.000 1.228 47 E HN 0.596 nan 8.360 nan 0.000 0.424 48 D N 0.342 120.738 120.400 -0.007 0.000 2.403 48 D HA 0.003 4.850 4.640 0.345 0.000 0.278 48 D C 0.386 176.688 176.300 0.003 0.000 1.230 48 D CA -0.094 53.904 54.000 -0.003 0.000 1.062 48 D CB 0.278 41.078 40.800 0.001 0.000 1.119 48 D HN 0.236 nan 8.370 nan 0.000 0.557 49 D N -1.243 119.160 120.400 0.004 0.000 2.269 49 D HA -0.098 4.749 4.640 0.345 0.000 0.208 49 D C 1.414 177.718 176.300 0.007 0.000 0.963 49 D CA 0.958 54.961 54.000 0.005 0.000 0.864 49 D CB 0.048 40.850 40.800 0.004 0.000 0.936 49 D HN 0.305 nan 8.370 nan 0.000 0.505 50 Q N -0.619 119.186 119.800 0.008 0.000 2.360 50 Q HA 0.262 4.809 4.340 0.345 0.000 0.202 50 Q C 1.219 177.226 176.000 0.012 0.000 0.915 50 Q CA 0.418 56.227 55.803 0.009 0.000 0.943 50 Q CB 0.621 29.364 28.738 0.009 0.000 1.064 50 Q HN 0.274 nan 8.270 nan 0.000 0.511 51 G N -0.710 108.099 108.800 0.014 0.000 2.143 51 G HA2 -0.251 3.916 3.960 0.345 0.000 0.249 51 G HA3 -0.251 3.916 3.960 0.345 0.000 0.249 51 G C 0.170 175.080 174.900 0.018 0.000 0.981 51 G CA 0.023 45.137 45.100 0.024 0.000 0.665 51 G HN 0.571 nan 8.290 nan 0.000 0.528 52 A N 0.118 122.941 122.820 0.004 0.000 2.331 52 A HA 0.752 5.279 4.320 0.345 0.000 0.283 52 A C 0.691 178.241 177.584 -0.055 0.000 1.142 52 A CA -0.512 51.517 52.037 -0.013 0.000 0.812 52 A CB 0.444 19.447 19.000 0.006 0.000 1.074 52 A HN 0.751 nan 8.150 nan 0.000 0.497 53 I N 2.814 123.301 120.570 -0.139 0.000 2.683 53 I HA -0.027 4.350 4.170 0.345 0.000 0.286 53 I C 1.127 176.964 176.117 -0.467 0.000 1.175 53 I CA 0.563 61.649 61.300 -0.357 0.000 1.429 53 I CB 0.471 38.084 38.000 -0.645 0.000 1.371 53 I HN 0.769 nan 8.210 nan 0.000 0.569 54 I N 2.809 123.120 120.570 -0.432 0.000 4.403 54 I HA 0.595 4.972 4.170 0.345 0.000 0.331 54 I C 0.498 176.481 176.117 -0.223 0.000 1.327 54 I CA -0.115 61.053 61.300 -0.219 0.000 1.175 54 I CB 0.612 38.576 38.000 -0.060 0.000 1.165 54 I HN 0.502 nan 8.210 nan 0.000 0.413 55 A N 1.273 123.831 122.820 -0.437 0.000 2.566 55 A HA 0.898 5.425 4.320 0.345 0.000 0.297 55 A C -1.238 176.231 177.584 -0.192 0.000 1.059 55 A CA 0.030 51.962 52.037 -0.175 0.000 0.691 55 A CB 1.404 20.360 19.000 -0.072 0.000 1.282 55 A HN 0.515 nan 8.150 nan 0.000 0.401 56 A N 1.395 124.220 122.820 0.008 0.000 2.572 56 A HA 0.886 5.413 4.320 0.345 0.000 0.295 56 A C -0.960 176.682 177.584 0.096 0.000 1.072 56 A CA -0.166 51.912 52.037 0.068 0.000 0.691 56 A CB 1.550 20.495 19.000 -0.091 0.000 1.291 56 A HN 1.831 nan 8.150 nan 0.000 0.404 57 M N 1.812 121.507 119.600 0.158 0.000 2.183 57 M HA 0.447 5.134 4.480 0.345 0.000 0.277 57 M C -1.439 174.963 176.300 0.170 0.000 0.995 57 M CA -0.116 55.234 55.300 0.084 0.000 0.969 57 M CB 1.746 34.322 32.600 -0.040 0.000 1.659 57 M HN 0.569 nan 8.290 nan 0.000 0.462 58 S N 6.396 122.190 115.700 0.158 0.000 2.422 58 S HA 0.602 5.279 4.470 0.345 0.000 0.298 58 S C -0.473 174.165 174.600 0.062 0.000 1.118 58 S CA -0.570 57.725 58.200 0.158 0.000 1.083 58 S CB 0.693 64.014 63.200 0.201 0.000 0.971 58 S HN 0.724 nan 8.310 nan 0.000 0.478 59 M N 3.495 123.130 119.600 0.058 0.000 2.537 59 M HA 0.558 5.245 4.480 0.345 0.000 0.324 59 M C -0.961 175.392 176.300 0.089 0.000 1.187 59 M CA -0.527 54.800 55.300 0.045 0.000 0.993 59 M CB 1.275 33.901 32.600 0.043 0.000 1.666 59 M HN 0.340 nan 8.290 nan 0.000 0.461 60 L N 2.984 124.283 121.223 0.127 0.000 2.381 60 L HA 0.532 5.079 4.340 0.345 0.000 0.274 60 L C -1.469 175.681 176.870 0.467 0.000 0.988 60 L CA -0.937 54.065 54.840 0.270 0.000 0.824 60 L CB 1.945 44.099 42.059 0.158 0.000 1.263 60 L HN 0.476 nan 8.230 nan 0.000 0.410 61 L N 2.724 124.215 121.223 0.446 0.000 2.282 61 L HA 0.710 5.257 4.340 0.345 0.000 0.288 61 L C 0.545 177.564 176.870 0.247 0.000 1.033 61 L CA 0.084 55.126 54.840 0.337 0.000 0.807 61 L CB 1.541 43.703 42.059 0.171 0.000 1.209 61 L HN 0.583 nan 8.230 nan 0.000 0.423 62 G N 1.534 110.373 108.800 0.064 0.000 2.454 62 G HA2 0.510 4.677 3.960 0.345 0.000 0.329 62 G HA3 0.510 4.677 3.960 0.345 0.000 0.329 62 G C -0.949 173.849 174.900 -0.169 0.000 1.177 62 G CA -0.544 44.228 45.100 -0.547 0.000 0.951 62 G HN 0.459 nan 8.290 nan 0.000 0.485 63 D N -0.102 120.150 120.400 -0.247 0.000 2.329 63 D HA 0.493 5.340 4.640 0.345 0.000 0.246 63 D C 0.711 176.988 176.300 -0.039 0.000 1.111 63 D CA 0.421 54.366 54.000 -0.092 0.000 0.941 63 D CB 1.771 42.504 40.800 -0.110 0.000 1.169 63 D HN 0.540 nan 8.370 nan 0.000 0.441 64 T N -2.836 111.721 114.554 0.006 0.000 2.838 64 T HA 0.470 5.027 4.350 0.345 0.000 0.292 64 T C -2.372 172.312 174.700 -0.027 0.000 1.113 64 T CA -1.306 60.793 62.100 -0.002 0.000 1.008 64 T CB 1.396 70.286 68.868 0.036 0.000 1.259 64 T HN -0.077 nan 8.240 nan 0.000 0.520 65 P HA 0.179 nan 4.420 nan 0.000 0.245 65 P C 0.518 177.792 177.300 -0.042 0.000 1.212 65 P CA 0.365 63.438 63.100 -0.045 0.000 0.774 65 P CB -0.137 31.530 31.700 -0.054 0.000 0.999 66 T N -3.487 111.042 114.554 -0.043 0.000 2.870 66 T HA 0.232 4.789 4.350 0.345 0.000 0.277 66 T C 0.700 175.399 174.700 -0.000 0.000 1.000 66 T CA -0.583 61.497 62.100 -0.034 0.000 0.982 66 T CB 0.915 69.743 68.868 -0.066 0.000 1.249 66 T HN -0.153 nan 8.240 nan 0.000 0.589 67 D N -0.831 119.576 120.400 0.011 0.000 2.349 67 D HA 0.099 4.946 4.640 0.345 0.000 0.224 67 D C 0.255 176.591 176.300 0.060 0.000 1.029 67 D CA 0.184 54.202 54.000 0.029 0.000 0.879 67 D CB 0.012 40.827 40.800 0.025 0.000 0.906 67 D HN 0.200 nan 8.370 nan 0.000 0.528 68 K N 0.512 120.964 120.400 0.088 0.000 2.166 68 K HA 0.376 4.903 4.320 0.345 0.000 0.245 68 K C 0.362 177.098 176.600 0.228 0.000 0.967 68 K CA -0.717 55.671 56.287 0.168 0.000 0.863 68 K CB 1.936 34.582 32.500 0.244 0.000 1.107 68 K HN -0.120 nan 8.250 nan 0.000 0.436 69 K N 0.897 121.445 120.400 0.246 0.000 2.095 69 K HA 0.349 4.876 4.320 0.345 0.000 0.252 69 K C -0.376 176.445 176.600 0.368 0.000 0.977 69 K CA -0.705 55.730 56.287 0.248 0.000 0.900 69 K CB 0.693 33.282 32.500 0.149 0.000 1.060 69 K HN 0.428 nan 8.250 nan 0.000 0.449 70 F N 1.325 121.392 119.950 0.194 0.000 2.385 70 F HA 0.408 5.142 4.527 0.347 0.000 0.360 70 F C -0.544 175.379 175.800 0.207 0.000 1.122 70 F CA -1.074 57.014 58.000 0.145 0.000 1.090 70 F CB 0.735 39.886 39.000 0.251 0.000 1.150 70 F HN 0.480 nan 8.300 nan 0.000 0.472 71 A N 6.725 129.336 122.820 -0.349 0.000 2.252 71 A HA 0.496 5.023 4.320 0.345 0.000 0.309 71 A C -1.988 175.370 177.584 -0.376 0.000 1.285 71 A CA -0.385 51.526 52.037 -0.210 0.000 0.900 71 A CB -0.104 18.851 19.000 -0.075 0.000 1.157 71 A HN 0.743 nan 8.150 nan 0.000 0.536 72 Y N 2.343 122.433 120.300 -0.349 0.000 2.361 72 Y HA 0.557 5.319 4.550 0.353 0.000 0.337 72 Y C -0.204 175.673 175.900 -0.039 0.000 0.965 72 Y CA -1.462 56.478 58.100 -0.266 0.000 1.091 72 Y CB 1.798 40.112 38.460 -0.243 0.000 1.182 72 Y HN 0.750 nan 8.280 nan 0.000 0.450 73 A N 4.706 127.389 122.820 -0.229 0.000 2.801 73 A HA 0.410 4.938 4.320 0.345 0.000 0.344 73 A C -0.150 177.142 177.584 -0.487 0.000 1.322 73 A CA -0.447 51.431 52.037 -0.265 0.000 0.913 73 A CB -0.308 18.656 19.000 -0.060 0.000 1.140 73 A HN 0.682 nan 8.150 nan 0.000 0.487 74 S N 1.866 117.011 115.700 -0.925 0.000 2.629 74 S HA 0.110 4.787 4.470 0.345 0.000 0.302 74 S C 0.858 175.266 174.600 -0.321 0.000 1.244 74 S CA 0.543 58.286 58.200 -0.762 0.000 1.098 74 S CB -0.497 62.365 63.200 -0.563 0.000 0.858 74 S HN 0.702 nan 8.310 nan 0.000 0.502 75 K N 1.562 121.861 120.400 -0.168 0.000 3.020 75 K HA -0.193 4.335 4.320 0.345 0.000 0.266 75 K C 0.546 177.069 176.600 -0.128 0.000 1.067 75 K CA 0.773 56.973 56.287 -0.145 0.000 0.780 75 K CB -2.003 30.362 32.500 -0.225 0.000 1.220 75 K HN 0.736 nan 8.250 nan 0.000 0.483 76 G N 0.640 109.390 108.800 -0.084 0.000 2.820 76 G HA2 0.617 4.784 3.960 0.345 0.000 0.291 76 G HA3 0.617 4.784 3.960 0.345 0.000 0.291 76 G C -2.688 172.197 174.900 -0.025 0.000 1.323 76 G CA -1.133 43.925 45.100 -0.070 0.000 1.055 76 G HN -0.100 nan 8.290 nan 0.000 0.520 77 P HA 0.292 nan 4.420 nan 0.000 0.282 77 P C -0.572 176.677 177.300 -0.085 0.000 1.287 77 P CA -0.396 62.619 63.100 -0.142 0.000 0.792 77 P CB 1.448 33.006 31.700 -0.236 0.000 1.163 78 V N 2.189 122.095 119.914 -0.013 0.000 2.320 78 V HA 0.383 4.710 4.120 0.345 0.000 0.265 78 V C 0.598 176.733 176.094 0.068 0.000 1.048 78 V CA 0.411 62.739 62.300 0.047 0.000 0.865 78 V CB -0.965 30.921 31.823 0.105 0.000 1.043 78 V HN 0.705 nan 8.190 nan 0.000 0.474 79 M N 1.800 121.294 119.600 -0.176 0.000 3.417 79 M HA 0.435 5.122 4.480 0.345 0.000 0.309 79 M C -1.850 173.832 176.300 -1.030 0.000 1.072 79 M CA -0.817 54.267 55.300 -0.361 0.000 0.882 79 M CB 1.391 33.896 32.600 -0.158 0.000 1.786 79 M HN 0.239 nan 8.290 nan 0.000 0.556 80 D N 2.160 122.036 120.400 -0.874 0.000 2.441 80 D HA 0.388 5.235 4.640 0.345 0.000 0.221 80 D C 1.198 177.268 176.300 -0.384 0.000 1.156 80 D CA -0.172 53.370 54.000 -0.762 0.000 0.896 80 D CB 1.356 41.936 40.800 -0.368 0.000 1.028 80 D HN 0.668 nan 8.370 nan 0.000 0.509 81 V N 2.111 121.836 119.914 -0.314 0.000 2.828 81 V HA -0.200 4.127 4.120 0.345 0.000 0.260 81 V C 1.914 177.961 176.094 -0.077 0.000 1.101 81 V CA 2.066 64.298 62.300 -0.113 0.000 1.123 81 V CB -1.680 30.172 31.823 0.048 0.000 0.704 81 V HN 0.622 nan 8.190 nan 0.000 0.493 82 T N -2.552 111.814 114.554 -0.313 0.000 3.035 82 T HA -0.095 4.462 4.350 0.345 0.000 0.268 82 T C 1.024 175.602 174.700 -0.202 0.000 1.109 82 T CA 0.960 62.769 62.100 -0.486 0.000 1.119 82 T CB -0.574 67.942 68.868 -0.587 0.000 0.900 82 T HN 0.536 nan 8.240 nan 0.000 0.503 83 D N 1.787 122.099 120.400 -0.146 0.000 2.608 83 D HA 0.173 5.020 4.640 0.345 0.000 0.224 83 D C 1.310 177.577 176.300 -0.054 0.000 1.123 83 D CA -0.399 53.549 54.000 -0.087 0.000 1.030 83 D CB 0.119 40.868 40.800 -0.084 0.000 1.093 83 D HN 0.109 nan 8.370 nan 0.000 0.497 84 V N 2.092 121.978 119.914 -0.048 0.000 2.453 84 V HA -0.247 4.080 4.120 0.345 0.000 0.252 84 V C 1.835 177.918 176.094 -0.020 0.000 1.068 84 V CA 1.594 63.846 62.300 -0.080 0.000 1.070 84 V CB -0.269 31.377 31.823 -0.295 0.000 0.664 84 V HN 0.402 nan 8.190 nan 0.000 0.461 85 D N -0.214 120.205 120.400 0.033 0.000 2.117 85 D HA -0.124 4.723 4.640 0.345 0.000 0.198 85 D C 1.967 178.298 176.300 0.053 0.000 0.982 85 D CA 1.062 55.117 54.000 0.092 0.000 0.828 85 D CB -0.208 40.642 40.800 0.083 0.000 0.967 85 D HN 0.385 nan 8.370 nan 0.000 0.464 86 L N 0.670 121.901 121.223 0.014 0.000 2.093 86 L HA -0.059 4.488 4.340 0.345 0.000 0.208 86 L C 2.084 178.946 176.870 -0.014 0.000 1.085 86 L CA 1.092 55.928 54.840 -0.007 0.000 0.755 86 L CB -0.677 41.365 42.059 -0.028 0.000 0.904 86 L HN -0.016 nan 8.230 nan 0.000 0.435 87 L N -0.308 120.904 121.223 -0.018 0.000 2.012 87 L HA -0.236 4.312 4.340 0.345 0.000 0.210 87 L C 2.072 178.965 176.870 0.039 0.000 1.073 87 L CA 2.044 56.865 54.840 -0.032 0.000 0.748 87 L CB -1.050 40.991 42.059 -0.030 0.000 0.891 87 L HN 0.312 nan 8.230 nan 0.000 0.431 88 D N -0.473 120.002 120.400 0.125 0.000 2.123 88 D HA -0.192 4.655 4.640 0.345 0.000 0.196 88 D C 2.320 178.667 176.300 0.079 0.000 0.992 88 D CA 1.354 55.459 54.000 0.175 0.000 0.833 88 D CB -0.132 40.793 40.800 0.208 0.000 0.954 88 D HN 0.415 nan 8.370 nan 0.000 0.455 89 R N -0.105 120.419 120.500 0.041 0.000 2.073 89 R HA -0.105 4.442 4.340 0.345 0.000 0.234 89 R C 2.311 178.600 176.300 -0.019 0.000 1.134 89 R CA 0.568 56.672 56.100 0.006 0.000 0.952 89 R CB -0.456 29.841 30.300 -0.005 0.000 0.850 89 R HN 0.138 nan 8.270 nan 0.000 0.433 90 L N 0.710 121.912 121.223 -0.035 0.000 2.046 90 L HA -0.132 4.415 4.340 0.345 0.000 0.208 90 L C 2.073 178.905 176.870 -0.063 0.000 1.077 90 L CA 1.560 56.362 54.840 -0.064 0.000 0.747 90 L CB -0.305 41.697 42.059 -0.095 0.000 0.896 90 L HN -0.086 nan 8.230 nan 0.000 0.432 91 V N -0.139 119.748 119.914 -0.044 0.000 2.407 91 V HA -0.267 4.061 4.120 0.345 0.000 0.248 91 V C 2.212 178.314 176.094 0.013 0.000 1.055 91 V CA 1.836 64.132 62.300 -0.007 0.000 1.049 91 V CB -0.804 31.093 31.823 0.125 0.000 0.662 91 V HN 0.456 nan 8.190 nan 0.000 0.455 92 D N -0.414 119.993 120.400 0.011 0.000 2.144 92 D HA -0.131 4.716 4.640 0.345 0.000 0.199 92 D C 2.286 178.574 176.300 -0.020 0.000 0.984 92 D CA 0.871 54.870 54.000 -0.002 0.000 0.834 92 D CB -0.109 40.688 40.800 -0.004 0.000 0.955 92 D HN 0.375 nan 8.370 nan 0.000 0.465 93 E N 0.609 120.786 120.200 -0.037 0.000 2.072 93 E HA -0.076 4.481 4.350 0.345 0.000 0.191 93 E C 2.075 178.647 176.600 -0.046 0.000 0.985 93 E CA 0.739 57.104 56.400 -0.058 0.000 0.801 93 E CB -0.229 29.416 29.700 -0.092 0.000 0.750 93 E HN 0.202 nan 8.360 nan 0.000 0.452 94 A N 0.859 123.658 122.820 -0.035 0.000 1.902 94 A HA -0.134 4.393 4.320 0.345 0.000 0.217 94 A C 2.599 180.181 177.584 -0.005 0.000 1.181 94 A CA 1.447 53.472 52.037 -0.020 0.000 0.623 94 A CB -0.673 18.314 19.000 -0.023 0.000 0.818 94 A HN 0.140 nan 8.150 nan 0.000 0.443 95 V N 0.302 120.217 119.914 0.002 0.000 2.407 95 V HA -0.276 4.051 4.120 0.345 0.000 0.248 95 V C 2.529 178.623 176.094 0.001 0.000 1.055 95 V CA 2.389 64.694 62.300 0.008 0.000 1.049 95 V CB -0.659 31.169 31.823 0.009 0.000 0.662 95 V HN 0.699 nan 8.190 nan 0.000 0.455 96 K N 0.385 120.778 120.400 -0.010 0.000 2.026 96 K HA -0.172 4.355 4.320 0.345 0.000 0.208 96 K C 2.166 178.759 176.600 -0.012 0.000 1.048 96 K CA 1.618 57.896 56.287 -0.015 0.000 0.929 96 K CB -0.329 32.154 32.500 -0.027 0.000 0.713 96 K HN 0.425 nan 8.250 nan 0.000 0.439 97 A N 1.079 123.889 122.820 -0.016 0.000 1.969 97 A HA -0.065 4.462 4.320 0.345 0.000 0.218 97 A C 2.037 179.624 177.584 0.004 0.000 1.169 97 A CA 1.011 53.041 52.037 -0.012 0.000 0.635 97 A CB -0.462 18.527 19.000 -0.018 0.000 0.810 97 A HN 0.326 nan 8.150 nan 0.000 0.445 98 L N -1.233 119.996 121.223 0.010 0.000 2.201 98 L HA -0.128 4.419 4.340 0.345 0.000 0.212 98 L C 0.908 177.792 176.870 0.024 0.000 1.105 98 L CA 0.992 55.846 54.840 0.022 0.000 0.775 98 L CB -0.557 41.518 42.059 0.026 0.000 0.913 98 L HN 0.471 nan 8.230 nan 0.000 0.440 99 D N 0.229 120.639 120.400 0.016 0.000 2.708 99 D HA -0.197 4.650 4.640 0.345 0.000 0.236 99 D C 1.056 177.371 176.300 0.025 0.000 1.146 99 D CA 0.900 54.910 54.000 0.016 0.000 0.662 99 D CB -1.009 39.799 40.800 0.014 0.000 1.059 99 D HN 0.576 nan 8.370 nan 0.000 0.428 100 G N -0.391 108.427 108.800 0.030 0.000 2.155 100 G HA2 -0.427 3.740 3.960 0.345 0.000 0.257 100 G HA3 -0.427 3.740 3.960 0.345 0.000 0.257 100 G C 1.153 176.086 174.900 0.056 0.000 0.983 100 G CA 0.632 45.757 45.100 0.041 0.000 0.676 100 G HN 0.566 nan 8.290 nan 0.000 0.528 101 R N -0.041 120.493 120.500 0.057 0.000 2.246 101 R HA 0.455 5.002 4.340 0.345 0.000 0.199 101 R C 1.388 177.748 176.300 0.101 0.000 0.984 101 R CA 0.927 57.069 56.100 0.070 0.000 1.015 101 R CB 0.262 30.598 30.300 0.059 0.000 0.930 101 R HN 0.589 nan 8.270 nan 0.000 0.475 102 A N 0.187 123.067 122.820 0.099 0.000 2.337 102 A HA 0.311 4.839 4.320 0.345 0.000 0.331 102 A C 0.126 177.809 177.584 0.165 0.000 1.137 102 A CA -0.744 51.368 52.037 0.124 0.000 0.807 102 A CB 0.541 19.569 19.000 0.047 0.000 1.250 102 A HN 0.348 nan 8.150 nan 0.000 0.468 103 Y N 0.672 121.062 120.300 0.150 0.000 2.517 103 Y HA 0.514 5.272 4.550 0.347 0.000 0.281 103 Y C 0.116 176.125 175.900 0.182 0.000 1.125 103 Y CA 0.175 58.371 58.100 0.161 0.000 1.283 103 Y CB -0.075 38.499 38.460 0.190 0.000 1.042 103 Y HN 0.555 nan 8.280 nan 0.000 0.547 104 V N 1.044 120.765 119.914 -0.322 0.000 3.167 104 V HA 0.476 4.803 4.120 0.345 0.000 0.293 104 V C -2.223 173.768 176.094 -0.171 0.000 1.379 104 V CA -1.245 60.912 62.300 -0.237 0.000 1.019 104 V CB 2.173 33.846 31.823 -0.250 0.000 1.115 104 V HN 0.158 nan 8.190 nan 0.000 0.442 105 L N 5.462 126.665 121.223 -0.032 0.000 2.342 105 L HA 0.738 5.286 4.340 0.345 0.000 0.276 105 L C -0.489 176.473 176.870 0.154 0.000 0.997 105 L CA -0.075 54.791 54.840 0.044 0.000 0.838 105 L CB 1.273 43.405 42.059 0.123 0.000 1.224 105 L HN 0.817 nan 8.230 nan 0.000 0.416 106 R N 5.004 125.575 120.500 0.118 0.000 2.514 106 R HA 0.754 5.301 4.340 0.345 0.000 0.301 106 R C -1.825 174.693 176.300 0.363 0.000 0.962 106 R CA -0.551 55.660 56.100 0.185 0.000 0.882 106 R CB 1.134 31.573 30.300 0.231 0.000 1.143 106 R HN 0.616 nan 8.270 nan 0.000 0.452 107 F N 1.391 121.418 119.950 0.128 0.000 2.574 107 F HA 0.394 5.128 4.527 0.346 0.000 0.313 107 F C -1.394 174.452 175.800 0.077 0.000 1.130 107 F CA -1.634 56.406 58.000 0.066 0.000 0.936 107 F CB 1.726 40.710 39.000 -0.027 0.000 1.219 107 F HN 0.433 nan 8.300 nan 0.000 0.445 108 D N 1.874 122.393 120.400 0.199 0.000 2.517 108 D HA 0.267 5.114 4.640 0.345 0.000 0.301 108 D C -3.105 173.230 176.300 0.059 0.000 1.202 108 D CA -1.965 52.106 54.000 0.118 0.000 0.910 108 D CB 0.735 41.653 40.800 0.197 0.000 1.021 108 D HN 0.288 nan 8.370 nan 0.000 0.499 109 P HA 0.044 nan 4.420 nan 0.000 0.269 109 P C -0.133 177.027 177.300 -0.233 0.000 1.209 109 P CA -0.095 62.976 63.100 -0.048 0.000 0.776 109 P CB 1.177 32.900 31.700 0.039 0.000 0.876 110 E N 0.852 120.789 120.200 -0.439 0.000 2.346 110 E HA 0.205 4.762 4.350 0.345 0.000 0.317 110 E C -0.220 175.967 176.600 -0.689 0.000 1.404 110 E CA -0.249 55.523 56.400 -1.046 0.000 1.534 110 E CB 0.164 29.321 29.700 -0.904 0.000 1.309 110 E HN 0.146 nan 8.360 nan 0.000 0.499 111 V N 0.813 120.525 119.914 -0.337 0.000 2.628 111 V HA 0.588 4.915 4.120 0.345 0.000 0.306 111 V C -0.329 175.869 176.094 0.174 0.000 1.045 111 V CA -0.769 61.504 62.300 -0.045 0.000 0.905 111 V CB 1.708 33.548 31.823 0.029 0.000 0.997 111 V HN 0.469 nan 8.190 nan 0.000 0.436 112 A N 5.257 128.191 122.820 0.191 0.000 2.531 112 A HA 0.299 4.826 4.320 0.345 0.000 0.236 112 A C -0.475 177.262 177.584 0.255 0.000 1.062 112 A CA 0.214 52.403 52.037 0.254 0.000 0.760 112 A CB -0.217 18.871 19.000 0.148 0.000 0.995 112 A HN 1.221 nan 8.150 nan 0.000 0.501 113 Y N 2.608 123.024 120.300 0.194 0.000 2.326 113 Y HA 0.440 5.196 4.550 0.344 0.000 0.333 113 Y C 0.531 176.517 175.900 0.143 0.000 1.240 113 Y CA 0.764 58.965 58.100 0.169 0.000 1.365 113 Y CB 0.738 39.261 38.460 0.105 0.000 1.289 113 Y HN 1.042 nan 8.280 nan 0.000 0.548 114 S N 3.041 118.106 115.700 -1.060 0.000 2.558 114 S HA 0.221 4.898 4.470 0.345 0.000 0.277 114 S C -0.544 173.615 174.600 -0.734 0.000 1.143 114 S CA -0.836 57.006 58.200 -0.598 0.000 0.865 114 S CB 1.229 64.327 63.200 -0.170 0.000 1.102 114 S HN 0.708 nan 8.310 nan 0.000 0.454 115 D N 1.783 122.008 120.400 -0.292 0.000 2.117 115 D HA -0.108 4.739 4.640 0.345 0.000 0.197 115 D C 1.820 178.080 176.300 -0.068 0.000 0.987 115 D CA 2.197 56.137 54.000 -0.100 0.000 0.829 115 D CB -0.192 40.633 40.800 0.042 0.000 0.961 115 D HN 0.896 nan 8.370 nan 0.000 0.460 116 E N 0.563 120.741 120.200 -0.037 0.000 2.077 116 E HA -0.181 4.377 4.350 0.345 0.000 0.193 116 E C 2.116 178.764 176.600 0.079 0.000 0.989 116 E CA 0.860 57.272 56.400 0.020 0.000 0.800 116 E CB -1.154 28.558 29.700 0.020 0.000 0.746 116 E HN 0.435 nan 8.360 nan 0.000 0.452 117 F N 0.899 120.758 119.950 -0.151 0.000 2.146 117 F HA -0.140 4.593 4.527 0.343 0.000 0.298 117 F C 2.117 177.846 175.800 -0.119 0.000 1.096 117 F CA 1.106 59.023 58.000 -0.138 0.000 1.275 117 F CB -0.071 38.827 39.000 -0.170 0.000 1.008 117 F HN 0.098 nan 8.300 nan 0.000 0.480 118 N N -0.000 118.581 118.700 -0.197 0.000 2.104 118 N HA -0.182 4.765 4.740 0.345 0.000 0.190 118 N C 1.580 177.035 175.510 -0.092 0.000 1.024 118 N CA 2.307 55.234 53.050 -0.205 0.000 0.853 118 N CB -0.529 37.919 38.487 -0.065 0.000 1.008 118 N HN 0.160 nan 8.380 nan 0.000 0.424 119 T N -0.934 113.606 114.554 -0.023 0.000 2.746 119 T HA -0.094 4.463 4.350 0.345 0.000 0.267 119 T C 1.719 176.452 174.700 0.055 0.000 1.039 119 T CA 1.782 63.898 62.100 0.026 0.000 1.142 119 T CB -0.719 68.173 68.868 0.040 0.000 0.866 119 T HN 0.329 nan 8.240 nan 0.000 0.444 120 T N 2.592 117.188 114.554 0.071 0.000 2.684 120 T HA -0.011 4.546 4.350 0.345 0.000 0.267 120 T C 1.996 176.779 174.700 0.138 0.000 1.036 120 T CA 0.981 63.163 62.100 0.136 0.000 1.148 120 T CB -0.549 68.412 68.868 0.155 0.000 0.863 120 T HN 0.241 nan 8.240 nan 0.000 0.436 121 L N 0.721 121.932 121.223 -0.020 0.000 2.012 121 L HA -0.208 4.339 4.340 0.345 0.000 0.210 121 L C 2.936 179.928 176.870 0.204 0.000 1.073 121 L CA 1.572 56.421 54.840 0.015 0.000 0.748 121 L CB -0.637 41.244 42.059 -0.297 0.000 0.891 121 L HN 0.338 nan 8.230 nan 0.000 0.431 122 Q N -0.427 119.432 119.800 0.098 0.000 2.124 122 Q HA -0.211 4.336 4.340 0.345 0.000 0.202 122 Q C 1.825 177.891 176.000 0.110 0.000 0.977 122 Q CA 1.437 57.298 55.803 0.097 0.000 0.850 122 Q CB -0.153 28.619 28.738 0.056 0.000 0.901 122 Q HN 0.472 nan 8.270 nan 0.000 0.429 123 D N -0.074 120.408 120.400 0.137 0.000 2.178 123 D HA -0.135 4.712 4.640 0.345 0.000 0.201 123 D C 1.229 177.591 176.300 0.104 0.000 0.980 123 D CA 1.101 55.172 54.000 0.117 0.000 0.842 123 D CB -0.102 40.787 40.800 0.148 0.000 0.948 123 D HN 0.413 nan 8.370 nan 0.000 0.472 124 H N -0.941 118.172 119.070 0.073 0.000 2.533 124 H HA 0.204 4.968 4.556 0.346 0.000 0.271 124 H C 1.294 176.547 175.328 -0.126 0.000 1.000 124 H CA 0.522 56.596 56.048 0.043 0.000 1.149 124 H CB 0.755 30.636 29.762 0.198 0.000 1.375 124 H HN 0.215 nan 8.280 nan 0.000 0.582 125 G N 0.457 109.247 108.800 -0.016 0.000 2.176 125 G HA2 -0.265 3.902 3.960 0.345 0.000 0.232 125 G HA3 -0.265 3.902 3.960 0.345 0.000 0.232 125 G C -0.261 174.520 174.900 -0.198 0.000 0.986 125 G CA -0.265 44.748 45.100 -0.146 0.000 0.643 125 G HN 0.335 nan 8.290 nan 0.000 0.522 126 Y N -0.329 119.978 120.300 0.011 0.000 2.300 126 Y HA 0.540 5.298 4.550 0.346 0.000 0.328 126 Y C 0.870 176.734 175.900 -0.060 0.000 1.270 126 Y CA -0.681 57.395 58.100 -0.039 0.000 1.352 126 Y CB 1.400 39.826 38.460 -0.058 0.000 1.286 126 Y HN 0.024 nan 8.280 nan 0.000 0.536 127 V N 2.041 122.007 119.914 0.087 0.000 2.370 127 V HA 0.310 4.637 4.120 0.345 0.000 0.283 127 V C -0.153 175.969 176.094 0.047 0.000 1.023 127 V CA -0.816 61.517 62.300 0.056 0.000 0.857 127 V CB 1.253 33.105 31.823 0.049 0.000 0.985 127 V HN 0.898 nan 8.190 nan 0.000 0.443 128 T N 3.134 117.706 114.554 0.030 0.000 2.902 128 T HA 0.685 5.243 4.350 0.345 0.000 0.283 128 T C -0.335 174.384 174.700 0.032 0.000 1.009 128 T CA -0.927 61.169 62.100 -0.006 0.000 1.051 128 T CB 1.311 70.158 68.868 -0.035 0.000 0.999 128 T HN 0.598 nan 8.240 nan 0.000 0.474 129 R N 3.062 123.578 120.500 0.025 0.000 2.412 129 R HA 0.440 4.987 4.340 0.345 0.000 0.304 129 R C 0.269 176.585 176.300 0.027 0.000 1.066 129 R CA -0.677 55.444 56.100 0.035 0.000 0.923 129 R CB 0.866 31.196 30.300 0.049 0.000 1.156 129 R HN 0.951 nan 8.270 nan 0.000 0.513 130 N N 1.229 119.937 118.700 0.012 0.000 2.483 130 N HA 0.046 4.994 4.740 0.345 0.000 0.153 130 N C 0.685 176.147 175.510 -0.080 0.000 1.848 130 N CA -0.707 52.328 53.050 -0.024 0.000 1.345 130 N CB 0.422 38.903 38.487 -0.010 0.000 0.966 130 N HN 0.099 nan 8.380 nan 0.000 0.590 131 R N 1.229 121.631 120.500 -0.164 0.000 2.293 131 R HA 0.037 4.584 4.340 0.345 0.000 0.219 131 R C 0.942 177.196 176.300 -0.076 0.000 1.091 131 R CA 1.258 57.260 56.100 -0.162 0.000 1.004 131 R CB -0.488 29.658 30.300 -0.257 0.000 0.865 131 R HN 0.522 nan 8.270 nan 0.000 0.469 132 N N 0.253 118.929 118.700 -0.041 0.000 2.322 132 N HA -0.027 4.920 4.740 0.345 0.000 0.194 132 N C 0.147 175.650 175.510 -0.011 0.000 1.126 132 N CA 0.163 53.204 53.050 -0.015 0.000 0.845 132 N CB 0.395 38.885 38.487 0.005 0.000 0.976 132 N HN 0.030 nan 8.380 nan 0.000 0.475 133 V N -3.885 116.021 119.914 -0.013 0.000 2.962 133 V HA 0.866 5.193 4.120 0.345 0.000 0.313 133 V C 0.228 176.324 176.094 0.005 0.000 1.099 133 V CA -1.546 60.754 62.300 -0.001 0.000 0.971 133 V CB 1.091 32.918 31.823 0.006 0.000 1.028 133 V HN 0.178 nan 8.190 nan 0.000 0.430 134 A N 1.515 124.350 122.820 0.025 0.000 2.587 134 A HA 0.126 4.653 4.320 0.345 0.000 0.233 134 A C 0.986 178.580 177.584 0.016 0.000 1.049 134 A CA 0.704 52.757 52.037 0.027 0.000 0.754 134 A CB -0.317 18.716 19.000 0.055 0.000 0.977 134 A HN 1.005 nan 8.150 nan 0.000 0.509 135 D N 0.704 121.106 120.400 0.003 0.000 2.144 135 D HA 0.111 4.959 4.640 0.345 0.000 0.200 135 D C 0.924 177.228 176.300 0.007 0.000 0.978 135 D CA 2.012 56.010 54.000 -0.002 0.000 0.833 135 D CB 0.085 40.877 40.800 -0.013 0.000 0.961 135 D HN 0.732 nan 8.370 nan 0.000 0.470 136 A N -0.945 121.879 122.820 0.007 0.000 2.530 136 A HA 0.684 5.211 4.320 0.345 0.000 0.288 136 A C 0.153 177.735 177.584 -0.005 0.000 1.172 136 A CA 0.082 52.122 52.037 0.005 0.000 0.733 136 A CB 1.809 20.809 19.000 -0.000 0.000 1.320 136 A HN 0.287 nan 8.150 nan 0.000 0.419 137 G N -1.528 107.261 108.800 -0.018 0.000 2.603 137 G HA2 0.281 4.448 3.960 0.345 0.000 0.686 137 G HA3 0.281 4.448 3.960 0.345 0.000 0.686 137 G C 0.141 175.008 174.900 -0.055 0.000 1.286 137 G CA 0.404 45.471 45.100 -0.055 0.000 0.871 137 G HN 2.066 nan 8.290 nan 0.000 0.568 138 M N -0.751 118.778 119.600 -0.119 0.000 2.629 138 M HA 0.193 4.880 4.480 0.345 0.000 0.257 138 M C 1.334 177.643 176.300 0.015 0.000 1.071 138 M CA 2.027 57.276 55.300 -0.086 0.000 1.077 138 M CB -1.064 31.457 32.600 -0.132 0.000 1.423 138 M HN 0.604 nan 8.290 nan 0.000 0.508 139 H N -0.247 118.801 119.070 -0.036 0.000 2.592 139 H HA 0.605 5.368 4.556 0.345 0.000 0.265 139 H C 0.929 176.241 175.328 -0.027 0.000 0.955 139 H CA -0.297 55.728 56.048 -0.040 0.000 1.175 139 H CB 0.433 30.172 29.762 -0.037 0.000 1.433 139 H HN 0.493 nan 8.280 nan 0.000 0.537 140 A N 1.398 124.274 122.820 0.094 0.000 2.310 140 A HA 0.170 4.697 4.320 0.345 0.000 0.260 140 A C 0.802 178.415 177.584 0.048 0.000 1.112 140 A CA -0.151 51.920 52.037 0.056 0.000 0.804 140 A CB 0.036 19.058 19.000 0.036 0.000 1.081 140 A HN 0.356 nan 8.150 nan 0.000 0.499 141 T N -0.930 113.652 114.554 0.047 0.000 2.918 141 T HA 0.349 4.906 4.350 0.345 0.000 0.302 141 T C 1.234 175.972 174.700 0.062 0.000 1.045 141 T CA -0.058 62.076 62.100 0.057 0.000 1.114 141 T CB 0.193 69.102 68.868 0.068 0.000 0.965 141 T HN 0.364 nan 8.240 nan 0.000 0.540 142 I N 0.228 120.833 120.570 0.059 0.000 2.163 142 I HA -0.126 4.251 4.170 0.345 0.000 0.243 142 I C 1.411 177.606 176.117 0.129 0.000 1.085 142 I CA 1.317 62.657 61.300 0.066 0.000 1.347 142 I CB -0.219 37.774 38.000 -0.010 0.000 1.044 142 I HN 0.604 nan 8.210 nan 0.000 0.408 143 Q N 1.572 121.468 119.800 0.161 0.000 2.266 143 Q HA 0.374 4.921 4.340 0.345 0.000 0.261 143 Q C -2.270 173.807 176.000 0.129 0.000 0.985 143 Q CA -2.168 53.739 55.803 0.173 0.000 0.873 143 Q CB 0.986 29.848 28.738 0.208 0.000 1.306 143 Q HN 0.058 nan 8.270 nan 0.000 0.447 144 P HA 0.190 nan 4.420 nan 0.000 0.276 144 P C -0.032 177.300 177.300 0.053 0.000 1.230 144 P CA -0.049 63.093 63.100 0.069 0.000 0.776 144 P CB 1.116 32.853 31.700 0.061 0.000 0.888 145 R N 1.488 121.999 120.500 0.020 0.000 2.153 145 R HA 0.137 4.684 4.340 0.345 0.000 0.218 145 R C 0.685 176.873 176.300 -0.186 0.000 1.072 145 R CA 0.489 56.582 56.100 -0.013 0.000 0.990 145 R CB -0.150 30.152 30.300 0.005 0.000 0.889 145 R HN 0.461 nan 8.270 nan 0.000 0.452 146 L N 2.315 123.456 121.223 -0.136 0.000 2.265 146 L HA 0.224 4.771 4.340 0.345 0.000 0.288 146 L C -0.881 175.901 176.870 -0.147 0.000 1.058 146 L CA -0.347 54.395 54.840 -0.163 0.000 0.809 146 L CB 1.117 43.128 42.059 -0.080 0.000 1.179 146 L HN 0.055 nan 8.230 nan 0.000 0.429 147 N N 3.461 122.023 118.700 -0.230 0.000 2.225 147 N HA 0.487 5.435 4.740 0.345 0.000 0.298 147 N C -0.914 174.568 175.510 -0.048 0.000 1.076 147 N CA -0.712 52.260 53.050 -0.131 0.000 0.792 147 N CB 1.882 40.252 38.487 -0.195 0.000 1.498 147 N HN 0.374 nan 8.380 nan 0.000 0.474 148 M N 2.035 121.659 119.600 0.040 0.000 2.319 148 M HA 0.280 4.967 4.480 0.345 0.000 0.343 148 M C -0.914 175.420 176.300 0.056 0.000 1.364 148 M CA -0.412 54.940 55.300 0.086 0.000 1.292 148 M CB -0.295 32.392 32.600 0.145 0.000 1.432 148 M HN 0.228 nan 8.290 nan 0.000 0.448 149 V N 4.850 124.792 119.914 0.048 0.000 2.459 149 V HA 0.419 4.746 4.120 0.345 0.000 0.295 149 V C -0.337 175.808 176.094 0.085 0.000 1.029 149 V CA -0.952 61.373 62.300 0.042 0.000 0.874 149 V CB 2.215 34.059 31.823 0.035 0.000 0.985 149 V HN 0.653 nan 8.190 nan 0.000 0.438 150 L N 4.167 125.459 121.223 0.115 0.000 2.257 150 L HA 0.544 5.091 4.340 0.345 0.000 0.290 150 L C -0.118 176.826 176.870 0.123 0.000 1.044 150 L CA 0.123 55.049 54.840 0.143 0.000 0.810 150 L CB 1.069 43.252 42.059 0.206 0.000 1.193 150 L HN 0.643 nan 8.230 nan 0.000 0.425 151 D N 4.737 125.207 120.400 0.117 0.000 2.422 151 D HA 0.115 4.962 4.640 0.345 0.000 0.227 151 D C 1.040 177.428 176.300 0.147 0.000 1.190 151 D CA 0.060 54.120 54.000 0.100 0.000 0.905 151 D CB 0.585 41.428 40.800 0.072 0.000 1.034 151 D HN 0.663 nan 8.370 nan 0.000 0.507 152 L N 2.516 123.809 121.223 0.116 0.000 2.456 152 L HA -0.092 4.455 4.340 0.345 0.000 0.224 152 L C 2.339 179.294 176.870 0.142 0.000 1.148 152 L CA 1.039 55.961 54.840 0.137 0.000 0.825 152 L CB -0.473 41.616 42.059 0.050 0.000 0.937 152 L HN 0.432 nan 8.230 nan 0.000 0.450 153 T N -3.865 110.733 114.554 0.072 0.000 3.113 153 T HA -0.104 4.453 4.350 0.345 0.000 0.263 153 T C 1.576 176.268 174.700 -0.013 0.000 1.143 153 T CA 0.552 62.665 62.100 0.023 0.000 1.090 153 T CB -0.147 68.715 68.868 -0.009 0.000 0.922 153 T HN 0.307 nan 8.240 nan 0.000 0.521 154 K N 0.044 120.434 120.400 -0.016 0.000 2.418 154 K HA 0.176 4.703 4.320 0.345 0.000 0.195 154 K C -0.489 175.792 176.600 -0.532 0.000 1.035 154 K CA 0.428 56.554 56.287 -0.268 0.000 1.003 154 K CB 0.123 32.414 32.500 -0.348 0.000 0.793 154 K HN 0.446 nan 8.250 nan 0.000 0.494 155 F N 1.034 120.946 119.950 -0.063 0.000 2.523 155 F HA 0.222 4.955 4.527 0.344 0.000 0.322 155 F C -1.747 174.019 175.800 -0.056 0.000 1.361 155 F CA -2.230 55.730 58.000 -0.068 0.000 1.151 155 F CB 1.142 40.085 39.000 -0.095 0.000 1.391 155 F HN -0.127 nan 8.300 nan 0.000 0.566 156 P HA -0.142 nan 4.420 nan 0.000 0.221 156 P C 0.323 177.642 177.300 0.030 0.000 1.145 156 P CA 1.438 64.554 63.100 0.027 0.000 0.795 156 P CB 0.431 32.126 31.700 -0.010 0.000 0.775 157 D N -0.579 119.847 120.400 0.043 0.000 2.349 157 D HA 0.200 5.047 4.640 0.345 0.000 0.214 157 D C 0.667 176.988 176.300 0.036 0.000 1.063 157 D CA -0.051 53.968 54.000 0.031 0.000 0.847 157 D CB -0.267 40.546 40.800 0.022 0.000 0.933 157 D HN 0.108 nan 8.370 nan 0.000 0.513 158 A N 0.863 123.718 122.820 0.059 0.000 2.548 158 A HA 0.007 4.534 4.320 0.345 0.000 0.247 158 A C 1.146 178.725 177.584 -0.008 0.000 1.067 158 A CA 0.407 52.454 52.037 0.017 0.000 0.757 158 A CB 0.337 19.329 19.000 -0.013 0.000 0.996 158 A HN 0.101 nan 8.150 nan 0.000 0.504 159 K N 0.699 121.088 120.400 -0.018 0.000 2.287 159 K HA 0.088 4.615 4.320 0.345 0.000 0.199 159 K C 0.635 177.218 176.600 -0.027 0.000 1.061 159 K CA 1.307 57.584 56.287 -0.016 0.000 0.976 159 K CB 0.309 32.801 32.500 -0.012 0.000 0.898 159 K HN 0.872 nan 8.250 nan 0.000 0.492 160 T N -2.926 111.602 114.554 -0.043 0.000 2.901 160 T HA 0.198 4.755 4.350 0.345 0.000 0.293 160 T C 0.994 175.652 174.700 -0.071 0.000 1.084 160 T CA -0.740 61.329 62.100 -0.051 0.000 1.008 160 T CB 1.703 70.540 68.868 -0.052 0.000 1.170 160 T HN -0.154 nan 8.240 nan 0.000 0.509 161 T N 1.286 115.807 114.554 -0.056 0.000 2.685 161 T HA -0.112 4.445 4.350 0.345 0.000 0.268 161 T C 1.888 176.604 174.700 0.027 0.000 1.034 161 T CA 1.767 63.853 62.100 -0.023 0.000 1.149 161 T CB -0.636 68.249 68.868 0.029 0.000 0.860 161 T HN 0.522 nan 8.240 nan 0.000 0.449 162 L N 0.914 122.150 121.223 0.021 0.000 2.187 162 L HA -0.122 4.425 4.340 0.345 0.000 0.213 162 L C 2.252 179.114 176.870 -0.013 0.000 1.100 162 L CA 0.987 55.856 54.840 0.049 0.000 0.765 162 L CB -0.574 41.484 42.059 -0.002 0.000 0.904 162 L HN 0.203 nan 8.230 nan 0.000 0.437 163 D N 0.178 120.527 120.400 -0.085 0.000 2.310 163 D HA -0.100 4.747 4.640 0.345 0.000 0.212 163 D C 2.063 178.204 176.300 -0.266 0.000 0.965 163 D CA 1.039 54.972 54.000 -0.110 0.000 0.879 163 D CB 0.068 40.822 40.800 -0.076 0.000 0.921 163 D HN 0.391 nan 8.370 nan 0.000 0.510 164 L N -1.026 119.863 121.223 -0.557 0.000 2.591 164 L HA 0.082 4.629 4.340 0.345 0.000 0.228 164 L C 0.125 176.352 176.870 -1.070 0.000 1.133 164 L CA 0.239 54.323 54.840 -1.260 0.000 0.880 164 L CB -0.183 40.958 42.059 -1.531 0.000 1.033 164 L HN -0.082 nan 8.230 nan 0.000 0.450 165 Y N -0.545 119.611 120.300 -0.241 0.000 2.602 165 Y HA 0.504 5.260 4.550 0.344 0.000 0.342 165 Y C -2.211 173.631 175.900 -0.097 0.000 1.029 165 Y CA -2.720 55.282 58.100 -0.164 0.000 1.080 165 Y CB 1.106 39.446 38.460 -0.201 0.000 1.284 165 Y HN -0.257 nan 8.280 nan 0.000 0.485 166 P HA 0.126 nan 4.420 nan 0.000 0.276 166 P C -0.004 177.300 177.300 0.006 0.000 1.244 166 P CA -0.150 62.972 63.100 0.037 0.000 0.801 166 P CB 1.623 33.335 31.700 0.021 0.000 1.006 167 S N 1.004 116.701 115.700 -0.005 0.000 2.380 167 S HA -0.220 4.457 4.470 0.345 0.000 0.229 167 S C 1.763 176.335 174.600 -0.047 0.000 1.043 167 S CA 1.648 59.835 58.200 -0.020 0.000 1.038 167 S CB -0.605 62.586 63.200 -0.014 0.000 0.872 167 S HN 0.610 nan 8.310 nan 0.000 0.456 168 K N 0.412 120.779 120.400 -0.054 0.000 2.103 168 K HA -0.108 4.419 4.320 0.345 0.000 0.207 168 K C 1.855 178.373 176.600 -0.137 0.000 1.048 168 K CA 1.568 57.808 56.287 -0.079 0.000 0.930 168 K CB -0.200 32.259 32.500 -0.069 0.000 0.716 168 K HN 0.315 nan 8.250 nan 0.000 0.444 169 T N 0.776 115.226 114.554 -0.174 0.000 2.978 169 T HA 0.004 4.561 4.350 0.345 0.000 0.262 169 T C 1.427 175.951 174.700 -0.294 0.000 1.063 169 T CA 0.794 62.699 62.100 -0.325 0.000 1.140 169 T CB 0.070 68.676 68.868 -0.436 0.000 0.886 169 T HN 0.280 nan 8.240 nan 0.000 0.470 170 K N 1.349 121.658 120.400 -0.151 0.000 2.063 170 K HA -0.066 4.461 4.320 0.345 0.000 0.208 170 K C 2.661 179.208 176.600 -0.088 0.000 1.048 170 K CA 1.452 57.683 56.287 -0.093 0.000 0.928 170 K CB -0.195 32.283 32.500 -0.035 0.000 0.713 170 K HN 0.156 nan 8.250 nan 0.000 0.442 171 S N 1.247 116.893 115.700 -0.090 0.000 2.356 171 S HA -0.133 4.544 4.470 0.345 0.000 0.223 171 S C 1.749 176.295 174.600 -0.090 0.000 1.032 171 S CA 1.291 59.449 58.200 -0.071 0.000 1.005 171 S CB -0.109 63.050 63.200 -0.068 0.000 0.867 171 S HN 0.281 nan 8.310 nan 0.000 0.449 172 K N 0.780 121.089 120.400 -0.151 0.000 2.063 172 K HA -0.038 4.489 4.320 0.345 0.000 0.208 172 K C 1.979 178.547 176.600 -0.054 0.000 1.048 172 K CA 1.331 57.523 56.287 -0.158 0.000 0.928 172 K CB -0.365 31.963 32.500 -0.286 0.000 0.713 172 K HN 0.350 nan 8.250 nan 0.000 0.442 173 I N 1.078 121.580 120.570 -0.113 0.000 2.353 173 I HA -0.237 4.140 4.170 0.345 0.000 0.248 173 I C 2.068 178.331 176.117 0.243 0.000 1.119 173 I CA 1.182 62.518 61.300 0.059 0.000 1.417 173 I CB -0.116 37.865 38.000 -0.032 0.000 1.078 173 I HN 0.104 nan 8.210 nan 0.000 0.421 174 K N 0.445 120.930 120.400 0.142 0.000 2.148 174 K HA -0.172 4.355 4.320 0.345 0.000 0.204 174 K C 2.154 178.885 176.600 0.219 0.000 1.050 174 K CA 0.824 57.230 56.287 0.199 0.000 0.942 174 K CB -0.143 32.402 32.500 0.076 0.000 0.724 174 K HN 0.169 nan 8.250 nan 0.000 0.446 175 R N 1.242 121.806 120.500 0.106 0.000 2.115 175 R HA -0.153 4.395 4.340 0.345 0.000 0.239 175 R C -0.886 175.475 176.300 0.102 0.000 1.133 175 R CA 2.200 58.330 56.100 0.051 0.000 0.935 175 R CB -1.105 29.126 30.300 -0.114 0.000 0.853 175 R HN 0.104 nan 8.270 nan 0.000 0.433 176 P HA -0.196 nan 4.420 nan 0.000 0.215 176 P C 1.091 178.354 177.300 -0.062 0.000 1.157 176 P CA 1.685 64.792 63.100 0.011 0.000 0.874 176 P CB -0.262 31.376 31.700 -0.103 0.000 0.790 177 F N 0.437 120.446 119.950 0.098 0.000 2.134 177 F HA -0.083 4.650 4.527 0.344 0.000 0.299 177 F C 3.040 178.873 175.800 0.055 0.000 1.097 177 F CA 1.279 59.320 58.000 0.069 0.000 1.264 177 F CB -1.057 37.978 39.000 0.058 0.000 1.001 177 F HN -0.169 nan 8.300 nan 0.000 0.479 178 R N 0.782 121.423 120.500 0.235 0.000 2.105 178 R HA -0.151 4.396 4.340 0.345 0.000 0.239 178 R C 1.031 177.400 176.300 0.115 0.000 1.135 178 R CA 1.900 58.087 56.100 0.145 0.000 0.967 178 R CB -0.440 29.927 30.300 0.113 0.000 0.861 178 R HN 0.084 nan 8.270 nan 0.000 0.442 179 D N -1.003 119.470 120.400 0.121 0.000 2.324 179 D HA 0.138 4.985 4.640 0.345 0.000 0.235 179 D C 0.693 177.019 176.300 0.043 0.000 1.095 179 D CA 0.995 55.071 54.000 0.126 0.000 0.871 179 D CB 0.634 41.580 40.800 0.244 0.000 0.906 179 D HN 0.559 nan 8.370 nan 0.000 0.522 180 G N -0.136 108.684 108.800 0.033 0.000 2.175 180 G HA2 -0.277 3.890 3.960 0.345 0.000 0.244 180 G HA3 -0.277 3.890 3.960 0.345 0.000 0.244 180 G C 0.431 175.301 174.900 -0.051 0.000 0.982 180 G CA 0.019 45.111 45.100 -0.014 0.000 0.641 180 G HN 0.285 nan 8.290 nan 0.000 0.527 181 V N 1.040 120.908 119.914 -0.076 0.000 2.637 181 V HA 0.466 4.793 4.120 0.345 0.000 0.296 181 V C 0.528 176.589 176.094 -0.054 0.000 1.046 181 V CA 0.359 62.584 62.300 -0.125 0.000 1.066 181 V CB 1.391 33.079 31.823 -0.224 0.000 0.968 181 V HN 0.406 nan 8.190 nan 0.000 0.483 182 E N 2.842 123.044 120.200 0.003 0.000 2.266 182 E HA 0.646 5.203 4.350 0.345 0.000 0.268 182 E C -1.589 175.081 176.600 0.117 0.000 0.879 182 E CA -0.701 55.764 56.400 0.109 0.000 0.762 182 E CB 2.691 32.456 29.700 0.109 0.000 1.199 182 E HN 0.428 nan 8.360 nan 0.000 0.422 183 V N 3.343 123.366 119.914 0.181 0.000 2.540 183 V HA 0.326 4.653 4.120 0.345 0.000 0.302 183 V C -0.269 175.922 176.094 0.161 0.000 1.035 183 V CA -0.832 61.557 62.300 0.149 0.000 0.873 183 V CB 1.401 33.346 31.823 0.204 0.000 0.992 183 V HN 0.676 nan 8.190 nan 0.000 0.428 184 H N 1.933 121.033 119.070 0.051 0.000 2.731 184 H HA 0.895 5.658 4.556 0.345 0.000 0.368 184 H C -0.711 174.549 175.328 -0.112 0.000 1.168 184 H CA -0.684 55.351 56.048 -0.022 0.000 1.181 184 H CB 2.241 31.987 29.762 -0.026 0.000 1.743 184 H HN 0.647 nan 8.280 nan 0.000 0.547 185 S N 0.664 116.261 115.700 -0.172 0.000 2.579 185 S HA 0.826 5.503 4.470 0.345 0.000 0.272 185 S C -0.258 174.135 174.600 -0.346 0.000 1.141 185 S CA -0.174 57.740 58.200 -0.476 0.000 0.843 185 S CB 2.374 64.902 63.200 -1.120 0.000 1.122 185 S HN 1.365 nan 8.310 nan 0.000 0.468 186 G N 0.474 109.047 108.800 -0.378 0.000 2.335 186 G HA2 0.370 4.537 3.960 0.345 0.000 0.291 186 G HA3 0.370 4.537 3.960 0.345 0.000 0.291 186 G C -1.649 173.135 174.900 -0.192 0.000 1.261 186 G CA -0.560 44.393 45.100 -0.245 0.000 0.871 186 G HN 0.858 nan 8.290 nan 0.000 0.491 187 N N 0.014 118.653 118.700 -0.101 0.000 2.628 187 N HA 0.328 5.275 4.740 0.345 0.000 0.299 187 N C 0.228 175.729 175.510 -0.016 0.000 1.834 187 N CA 0.218 53.238 53.050 -0.050 0.000 0.871 187 N CB 0.437 38.914 38.487 -0.017 0.000 1.377 187 N HN 0.729 nan 8.380 nan 0.000 0.493 188 S N -0.978 114.714 115.700 -0.013 0.000 2.730 188 S HA 0.575 5.252 4.470 0.345 0.000 0.284 188 S C 1.487 176.097 174.600 0.017 0.000 1.153 188 S CA -0.319 57.883 58.200 0.003 0.000 0.995 188 S CB 1.695 64.897 63.200 0.002 0.000 1.058 188 S HN 0.199 nan 8.310 nan 0.000 0.552 189 A N 0.880 123.711 122.820 0.019 0.000 1.969 189 A HA -0.003 4.524 4.320 0.345 0.000 0.218 189 A C 2.308 179.916 177.584 0.040 0.000 1.169 189 A CA 1.961 54.014 52.037 0.025 0.000 0.635 189 A CB -1.906 17.104 19.000 0.017 0.000 0.810 189 A HN 1.087 nan 8.150 nan 0.000 0.445 190 T N -1.923 112.654 114.554 0.039 0.000 2.777 190 T HA -0.141 4.416 4.350 0.345 0.000 0.266 190 T C 1.622 176.373 174.700 0.085 0.000 1.040 190 T CA 1.575 63.708 62.100 0.054 0.000 1.141 190 T CB -0.357 68.535 68.868 0.040 0.000 0.868 190 T HN 0.487 nan 8.240 nan 0.000 0.444 191 E N 0.864 121.112 120.200 0.082 0.000 2.110 191 E HA 0.004 4.561 4.350 0.345 0.000 0.193 191 E C 1.956 178.622 176.600 0.110 0.000 0.988 191 E CA 0.757 57.212 56.400 0.093 0.000 0.804 191 E CB -0.403 29.317 29.700 0.033 0.000 0.745 191 E HN 0.347 nan 8.360 nan 0.000 0.458 192 L N 1.076 122.355 121.223 0.093 0.000 2.046 192 L HA -0.181 4.366 4.340 0.345 0.000 0.208 192 L C 1.347 178.341 176.870 0.206 0.000 1.077 192 L CA 1.888 56.810 54.840 0.136 0.000 0.747 192 L CB -0.350 41.758 42.059 0.082 0.000 0.896 192 L HN 0.047 nan 8.230 nan 0.000 0.432 193 D N -0.362 120.124 120.400 0.143 0.000 2.144 193 D HA -0.185 4.662 4.640 0.345 0.000 0.199 193 D C 2.016 178.410 176.300 0.157 0.000 0.984 193 D CA 1.404 55.495 54.000 0.153 0.000 0.834 193 D CB 0.050 40.910 40.800 0.100 0.000 0.955 193 D HN 0.560 nan 8.370 nan 0.000 0.465 194 E N -0.032 120.253 120.200 0.141 0.000 2.051 194 E HA -0.160 4.397 4.350 0.345 0.000 0.192 194 E C 1.988 178.653 176.600 0.109 0.000 0.991 194 E CA 0.532 57.001 56.400 0.115 0.000 0.799 194 E CB -0.245 29.531 29.700 0.127 0.000 0.748 194 E HN 0.260 nan 8.360 nan 0.000 0.449 195 F N 1.114 121.080 119.950 0.025 0.000 2.075 195 F HA -0.236 4.503 4.527 0.353 0.000 0.297 195 F C 2.052 177.863 175.800 0.018 0.000 1.113 195 F CA 1.249 59.243 58.000 -0.009 0.000 1.218 195 F CB -0.466 38.481 39.000 -0.089 0.000 0.984 195 F HN -0.060 nan 8.300 nan 0.000 0.472 196 F N 1.575 121.295 119.950 -0.383 0.000 2.161 196 F HA -0.184 4.550 4.527 0.345 0.000 0.300 196 F C 2.547 178.174 175.800 -0.289 0.000 1.089 196 F CA 2.201 59.944 58.000 -0.427 0.000 1.282 196 F CB -0.689 38.258 39.000 -0.088 0.000 1.010 196 F HN 0.057 nan 8.300 nan 0.000 0.485 197 K N -0.455 119.858 120.400 -0.145 0.000 2.057 197 K HA -0.178 4.349 4.320 0.345 0.000 0.207 197 K C 2.138 178.580 176.600 -0.263 0.000 1.049 197 K CA 1.962 58.138 56.287 -0.186 0.000 0.931 197 K CB -0.406 32.059 32.500 -0.059 0.000 0.714 197 K HN 0.425 nan 8.250 nan 0.000 0.440 198 T N -1.702 112.713 114.554 -0.232 0.000 2.821 198 T HA -0.186 4.371 4.350 0.345 0.000 0.267 198 T C 1.915 176.453 174.700 -0.270 0.000 1.046 198 T CA 0.958 62.940 62.100 -0.196 0.000 1.139 198 T CB -0.589 68.219 68.868 -0.101 0.000 0.871 198 T HN 0.350 nan 8.240 nan 0.000 0.454 199 Y N 3.348 123.265 120.300 -0.639 0.000 2.145 199 Y HA -0.140 4.620 4.550 0.349 0.000 0.286 199 Y C 2.809 178.357 175.900 -0.586 0.000 1.145 199 Y CA 2.149 59.835 58.100 -0.689 0.000 1.148 199 Y CB -0.895 36.815 38.460 -1.250 0.000 0.981 199 Y HN 0.446 nan 8.280 nan 0.000 0.507 200 T N -3.833 110.221 114.554 -0.832 0.000 2.857 200 T HA -0.126 4.431 4.350 0.345 0.000 0.266 200 T C 1.824 176.202 174.700 -0.537 0.000 1.048 200 T CA 1.650 63.186 62.100 -0.939 0.000 1.139 200 T CB -1.028 67.216 68.868 -1.041 0.000 0.874 200 T HN 0.325 nan 8.240 nan 0.000 0.455 201 T N 1.994 116.315 114.554 -0.388 0.000 2.708 201 T HA -0.033 4.524 4.350 0.345 0.000 0.266 201 T C 1.873 176.443 174.700 -0.217 0.000 1.037 201 T CA 1.714 63.663 62.100 -0.250 0.000 1.146 201 T CB -0.459 68.296 68.868 -0.189 0.000 0.865 201 T HN 0.397 nan 8.240 nan 0.000 0.435 202 M N 1.661 121.134 119.600 -0.211 0.000 2.080 202 M HA -0.011 4.676 4.480 0.345 0.000 0.260 202 M C 2.330 178.587 176.300 -0.072 0.000 1.068 202 M CA 1.840 57.076 55.300 -0.108 0.000 1.109 202 M CB -0.543 32.016 32.600 -0.068 0.000 1.342 202 M HN 0.202 nan 8.290 nan 0.000 0.405 203 A N -0.189 122.503 122.820 -0.214 0.000 1.883 203 A HA -0.214 4.314 4.320 0.345 0.000 0.217 203 A C 2.034 179.567 177.584 -0.085 0.000 1.186 203 A CA 2.132 54.073 52.037 -0.160 0.000 0.624 203 A CB -0.999 17.831 19.000 -0.283 0.000 0.822 203 A HN 0.707 nan 8.150 nan 0.000 0.444 204 E N -1.013 119.105 120.200 -0.136 0.000 2.110 204 E HA -0.199 4.359 4.350 0.345 0.000 0.193 204 E C 2.294 178.828 176.600 -0.109 0.000 0.988 204 E CA 1.092 57.432 56.400 -0.101 0.000 0.804 204 E CB -0.159 29.470 29.700 -0.118 0.000 0.745 204 E HN 0.597 nan 8.360 nan 0.000 0.458 205 R N 0.198 120.599 120.500 -0.165 0.000 2.120 205 R HA -0.130 4.417 4.340 0.345 0.000 0.234 205 R C 1.480 177.584 176.300 -0.326 0.000 1.123 205 R CA 1.198 57.143 56.100 -0.258 0.000 0.975 205 R CB 0.068 30.161 30.300 -0.345 0.000 0.866 205 R HN 0.267 nan 8.270 nan 0.000 0.446 206 H N -1.314 117.714 119.070 -0.070 0.000 2.586 206 H HA 0.172 4.935 4.556 0.345 0.000 0.273 206 H C 0.627 175.930 175.328 -0.042 0.000 0.997 206 H CA 0.659 56.676 56.048 -0.051 0.000 1.177 206 H CB 0.928 30.660 29.762 -0.050 0.000 1.471 206 H HN 0.476 nan 8.280 nan 0.000 0.538 207 G N 2.311 111.128 108.800 0.029 0.000 2.323 207 G HA2 -0.267 3.900 3.960 0.345 0.000 0.292 207 G HA3 -0.267 3.900 3.960 0.345 0.000 0.292 207 G C 0.370 175.285 174.900 0.026 0.000 1.040 207 G CA 0.814 45.923 45.100 0.015 0.000 0.942 207 G HN 0.579 nan 8.290 nan 0.000 0.506 208 I N -3.104 117.484 120.570 0.030 0.000 2.957 208 I HA 0.882 5.259 4.170 0.345 0.000 0.310 208 I C 0.719 176.844 176.117 0.014 0.000 1.063 208 I CA -0.720 60.592 61.300 0.020 0.000 1.033 208 I CB 1.836 39.847 38.000 0.019 0.000 1.230 208 I HN 0.210 nan 8.210 nan 0.000 0.447 209 T N -0.185 114.371 114.554 0.004 0.000 2.698 209 T HA 0.374 4.931 4.350 0.345 0.000 0.295 209 T C -0.232 174.473 174.700 0.009 0.000 1.007 209 T CA -0.149 61.939 62.100 -0.021 0.000 0.980 209 T CB 0.467 69.310 68.868 -0.042 0.000 1.036 209 T HN 0.982 nan 8.240 nan 0.000 0.526 210 H N -1.634 117.414 119.070 -0.037 0.000 3.046 210 H HA 0.442 5.204 4.556 0.344 0.000 0.363 210 H C -0.979 174.472 175.328 0.205 0.000 1.203 210 H CA -1.136 54.896 56.048 -0.027 0.000 1.169 210 H CB 0.990 30.538 29.762 -0.356 0.000 1.851 210 H HN 0.635 nan 8.280 nan 0.000 0.546 211 R N 1.802 122.607 120.500 0.509 0.000 2.594 211 R HA 0.221 4.768 4.340 0.345 0.000 0.272 211 R C -2.182 174.470 176.300 0.587 0.000 1.074 211 R CA -1.392 54.885 56.100 0.295 0.000 1.105 211 R CB 0.453 30.703 30.300 -0.084 0.000 1.008 211 R HN 0.469 nan 8.270 nan 0.000 0.472 212 P HA -0.045 nan 4.420 nan 0.000 0.272 212 P C 0.541 178.072 177.300 0.385 0.000 1.230 212 P CA 0.057 63.392 63.100 0.393 0.000 0.788 212 P CB 0.682 32.490 31.700 0.180 0.000 0.949 213 I N 0.873 121.461 120.570 0.030 0.000 2.361 213 I HA -0.277 4.100 4.170 0.345 0.000 0.251 213 I C 1.673 177.796 176.117 0.011 0.000 1.133 213 I CA 1.613 62.720 61.300 -0.323 0.000 1.413 213 I CB -0.047 37.346 38.000 -1.012 0.000 1.073 213 I HN 0.288 nan 8.210 nan 0.000 0.424 214 E N -0.054 120.155 120.200 0.014 0.000 2.209 214 E HA -0.287 4.271 4.350 0.345 0.000 0.196 214 E C 1.740 178.345 176.600 0.007 0.000 0.993 214 E CA 1.264 57.672 56.400 0.012 0.000 0.819 214 E CB -0.482 29.226 29.700 0.014 0.000 0.745 214 E HN 0.642 nan 8.360 nan 0.000 0.477 215 Y N -0.305 119.904 120.300 -0.153 0.000 2.181 215 Y HA -0.235 4.527 4.550 0.354 0.000 0.288 215 Y C 1.494 177.139 175.900 -0.424 0.000 1.146 215 Y CA 1.631 59.524 58.100 -0.346 0.000 1.164 215 Y CB -0.192 37.948 38.460 -0.534 0.000 0.982 215 Y HN 0.036 nan 8.280 nan 0.000 0.515 216 F N -0.050 119.927 119.950 0.045 0.000 2.367 216 F HA -0.126 4.607 4.527 0.342 0.000 0.298 216 F C 2.335 178.082 175.800 -0.089 0.000 1.094 216 F CA 1.071 59.026 58.000 -0.074 0.000 1.409 216 F CB -0.413 38.563 39.000 -0.039 0.000 1.064 216 F HN 0.072 nan 8.300 nan 0.000 0.528 217 Q N 0.163 120.002 119.800 0.064 0.000 2.083 217 Q HA -0.116 4.431 4.340 0.345 0.000 0.198 217 Q C 2.248 178.226 176.000 -0.036 0.000 0.969 217 Q CA 1.050 56.861 55.803 0.013 0.000 0.838 217 Q CB -0.205 28.529 28.738 -0.006 0.000 0.900 217 Q HN 0.408 nan 8.270 nan 0.000 0.436 218 R N 0.246 120.686 120.500 -0.100 0.000 2.096 218 R HA -0.073 4.474 4.340 0.345 0.000 0.235 218 R C 2.222 178.436 176.300 -0.144 0.000 1.127 218 R CA 1.158 57.171 56.100 -0.145 0.000 0.968 218 R CB -0.262 29.909 30.300 -0.216 0.000 0.861 218 R HN 0.309 nan 8.270 nan 0.000 0.440 219 M N 0.816 120.332 119.600 -0.140 0.000 2.117 219 M HA -0.220 4.467 4.480 0.345 0.000 0.262 219 M C 2.099 178.494 176.300 0.157 0.000 1.065 219 M CA 1.718 57.037 55.300 0.032 0.000 1.114 219 M CB 0.048 32.661 32.600 0.021 0.000 1.361 219 M HN 0.130 nan 8.290 nan 0.000 0.408 220 Q N -0.535 119.319 119.800 0.089 0.000 2.124 220 Q HA -0.143 4.404 4.340 0.345 0.000 0.202 220 Q C 1.952 177.984 176.000 0.052 0.000 0.977 220 Q CA 1.594 57.454 55.803 0.095 0.000 0.850 220 Q CB -0.153 28.620 28.738 0.058 0.000 0.901 220 Q HN 0.681 nan 8.270 nan 0.000 0.429 221 A N 0.332 123.148 122.820 -0.008 0.000 2.016 221 A HA 0.059 4.587 4.320 0.345 0.000 0.217 221 A C 2.095 179.617 177.584 -0.102 0.000 1.162 221 A CA 1.203 53.215 52.037 -0.042 0.000 0.662 221 A CB -0.253 18.714 19.000 -0.056 0.000 0.812 221 A HN 0.363 nan 8.150 nan 0.000 0.450 222 A N -1.325 121.379 122.820 -0.194 0.000 2.021 222 A HA 0.444 4.971 4.320 0.345 0.000 0.216 222 A C 0.362 177.547 177.584 -0.666 0.000 1.163 222 A CA 0.327 52.074 52.037 -0.484 0.000 0.676 222 A CB -0.147 18.420 19.000 -0.721 0.000 0.818 222 A HN 0.373 nan 8.150 nan 0.000 0.453 223 F N 0.272 120.269 119.950 0.078 0.000 2.540 223 F HA 0.424 5.080 4.527 0.216 0.000 0.317 223 F C -0.078 175.779 175.800 0.094 0.000 1.104 223 F CA -1.454 56.614 58.000 0.113 0.000 0.913 223 F CB 1.432 40.526 39.000 0.156 0.000 1.170 223 F HN 0.208 nan 8.300 nan 0.000 0.450 224 D N 1.128 121.689 120.400 0.268 0.000 2.398 224 D HA 0.366 5.213 4.640 0.345 0.000 0.247 224 D C 1.035 177.442 176.300 0.178 0.000 1.227 224 D CA -0.409 53.695 54.000 0.173 0.000 0.980 224 D CB 0.753 41.633 40.800 0.133 0.000 1.106 224 D HN 0.573 nan 8.370 nan 0.000 0.493 225 A N -0.072 122.816 122.820 0.112 0.000 2.178 225 A HA -0.149 4.378 4.320 0.345 0.000 0.218 225 A C 1.327 178.981 177.584 0.117 0.000 1.157 225 A CA 1.201 53.282 52.037 0.073 0.000 0.689 225 A CB -0.518 18.493 19.000 0.019 0.000 0.787 225 A HN 0.583 nan 8.150 nan 0.000 0.465 226 D N -1.838 118.674 120.400 0.186 0.000 2.360 226 D HA 0.035 4.882 4.640 0.345 0.000 0.210 226 D C 1.245 177.780 176.300 0.392 0.000 1.047 226 D CA 1.001 55.167 54.000 0.277 0.000 0.854 226 D CB 0.396 41.311 40.800 0.191 0.000 0.936 226 D HN 0.371 nan 8.370 nan 0.000 0.514 227 T N -0.003 114.758 114.554 0.345 0.000 3.071 227 T HA 0.173 4.730 4.350 0.345 0.000 0.239 227 T C 0.867 175.801 174.700 0.391 0.000 0.997 227 T CA -0.004 62.300 62.100 0.341 0.000 1.134 227 T CB 1.088 70.157 68.868 0.335 0.000 0.928 227 T HN -0.004 nan 8.240 nan 0.000 0.453 228 M N 1.886 121.686 119.600 0.334 0.000 2.294 228 M HA 0.584 5.271 4.480 0.345 0.000 0.335 228 M C -1.158 175.249 176.300 0.177 0.000 1.079 228 M CA -0.687 54.776 55.300 0.272 0.000 0.982 228 M CB 1.679 34.412 32.600 0.222 0.000 1.651 228 M HN -0.064 nan 8.290 nan 0.000 0.437 229 R N 4.994 125.588 120.500 0.156 0.000 2.564 229 R HA 0.607 5.154 4.340 0.345 0.000 0.284 229 R C -1.990 174.286 176.300 -0.041 0.000 1.031 229 R CA -0.499 55.510 56.100 -0.151 0.000 0.904 229 R CB 1.644 31.519 30.300 -0.709 0.000 1.199 229 R HN 0.821 nan 8.270 nan 0.000 0.443 230 I N 4.722 125.174 120.570 -0.197 0.000 2.336 230 I HA 0.348 4.725 4.170 0.345 0.000 0.292 230 I C -0.852 175.129 176.117 -0.227 0.000 0.991 230 I CA -0.648 60.604 61.300 -0.080 0.000 1.227 230 I CB 1.145 39.090 38.000 -0.091 0.000 1.366 230 I HN 0.440 nan 8.210 nan 0.000 0.466 231 F N 5.569 125.488 119.950 -0.052 0.000 2.427 231 F HA 0.494 5.224 4.527 0.340 0.000 0.346 231 F C -0.006 175.731 175.800 -0.105 0.000 1.120 231 F CA -0.815 57.135 58.000 -0.083 0.000 1.033 231 F CB 1.663 40.653 39.000 -0.016 0.000 1.126 231 F HN -0.001 nan 8.300 nan 0.000 0.462 232 V N 3.194 123.008 119.914 -0.167 0.000 2.444 232 V HA 0.752 5.079 4.120 0.345 0.000 0.294 232 V C -0.214 175.774 176.094 -0.177 0.000 1.022 232 V CA -0.974 61.186 62.300 -0.233 0.000 0.850 232 V CB 1.364 32.885 31.823 -0.503 0.000 0.992 232 V HN 0.875 nan 8.190 nan 0.000 0.426 233 A N 4.692 127.497 122.820 -0.024 0.000 2.292 233 A HA 0.869 5.396 4.320 0.345 0.000 0.319 233 A C -0.233 177.358 177.584 0.013 0.000 1.206 233 A CA -0.449 51.589 52.037 0.002 0.000 0.835 233 A CB 0.697 19.698 19.000 0.001 0.000 1.164 233 A HN 0.868 nan 8.150 nan 0.000 0.505 234 E N 0.548 120.762 120.200 0.023 0.000 2.416 234 E HA 0.602 5.160 4.350 0.345 0.000 0.273 234 E C -0.951 175.623 176.600 -0.043 0.000 0.935 234 E CA -0.933 55.472 56.400 0.009 0.000 0.784 234 E CB 2.549 32.286 29.700 0.061 0.000 1.301 234 E HN 0.611 nan 8.360 nan 0.000 0.454 235 R N 1.480 121.924 120.500 -0.093 0.000 2.502 235 R HA 0.162 4.709 4.340 0.345 0.000 0.298 235 R C -1.064 175.159 176.300 -0.128 0.000 1.018 235 R CA -0.174 55.828 56.100 -0.164 0.000 0.899 235 R CB 0.710 30.786 30.300 -0.372 0.000 1.181 235 R HN 0.681 nan 8.270 nan 0.000 0.444 236 E N 2.900 123.050 120.200 -0.084 0.000 2.210 236 E HA -0.260 4.297 4.350 0.345 0.000 0.201 236 E C 0.470 177.045 176.600 -0.043 0.000 1.339 236 E CA 0.895 57.261 56.400 -0.058 0.000 0.699 236 E CB -1.057 28.602 29.700 -0.068 0.000 1.126 236 E HN 1.162 nan 8.360 nan 0.000 0.355 237 G N 0.534 109.317 108.800 -0.027 0.000 2.162 237 G HA2 -0.393 3.774 3.960 0.345 0.000 0.260 237 G HA3 -0.393 3.774 3.960 0.345 0.000 0.260 237 G C 0.185 175.077 174.900 -0.013 0.000 0.976 237 G CA 0.777 45.867 45.100 -0.016 0.000 0.655 237 G HN 0.343 nan 8.290 nan 0.000 0.533 238 K N 0.152 120.537 120.400 -0.025 0.000 2.307 238 K HA 0.634 5.161 4.320 0.345 0.000 0.263 238 K C 0.080 176.674 176.600 -0.009 0.000 0.973 238 K CA -1.131 55.144 56.287 -0.020 0.000 0.846 238 K CB 0.855 33.333 32.500 -0.037 0.000 1.100 238 K HN 0.129 nan 8.250 nan 0.000 0.438 239 L N 6.039 127.267 121.223 0.008 0.000 2.410 239 L HA 0.119 4.667 4.340 0.345 0.000 0.273 239 L C -0.150 176.724 176.870 0.006 0.000 1.144 239 L CA 0.696 55.548 54.840 0.019 0.000 0.863 239 L CB 0.359 42.432 42.059 0.024 0.000 1.140 239 L HN 0.857 nan 8.230 nan 0.000 0.463 240 L N 2.362 123.590 121.223 0.009 0.000 2.614 240 L HA 0.388 4.935 4.340 0.345 0.000 0.185 240 L C 0.412 177.287 176.870 0.009 0.000 1.098 240 L CA 0.031 54.876 54.840 0.009 0.000 0.852 240 L CB 0.053 42.120 42.059 0.014 0.000 1.213 240 L HN 0.622 nan 8.230 nan 0.000 0.491 241 S N -1.090 114.624 115.700 0.022 0.000 2.596 241 S HA 0.656 5.333 4.470 0.345 0.000 0.270 241 S C -0.675 173.973 174.600 0.080 0.000 1.155 241 S CA -0.534 57.692 58.200 0.043 0.000 0.827 241 S CB 2.397 65.623 63.200 0.043 0.000 1.130 241 S HN 0.343 nan 8.310 nan 0.000 0.467 242 T N -1.837 112.801 114.554 0.140 0.000 2.787 242 T HA 0.913 5.470 4.350 0.345 0.000 0.297 242 T C -0.508 174.383 174.700 0.318 0.000 1.221 242 T CA -0.610 61.620 62.100 0.216 0.000 1.006 242 T CB 1.615 70.644 68.868 0.270 0.000 1.328 242 T HN 1.247 nan 8.240 nan 0.000 0.509 243 G N -0.015 109.000 108.800 0.358 0.000 2.732 243 G HA2 0.610 4.777 3.960 0.345 0.000 0.296 243 G HA3 0.610 4.777 3.960 0.345 0.000 0.296 243 G C -1.748 173.355 174.900 0.339 0.000 1.448 243 G CA -0.886 44.464 45.100 0.416 0.000 0.911 243 G HN 0.917 nan 8.290 nan 0.000 0.528 244 I N 1.022 121.747 120.570 0.259 0.000 2.433 244 I HA 0.667 5.044 4.170 0.345 0.000 0.292 244 I C 0.305 176.592 176.117 0.283 0.000 1.001 244 I CA -0.858 60.542 61.300 0.165 0.000 1.119 244 I CB 2.070 40.018 38.000 -0.087 0.000 1.289 244 I HN 0.666 nan 8.210 nan 0.000 0.438 245 A N 7.253 130.308 122.820 0.392 0.000 2.386 245 A HA 0.832 5.359 4.320 0.345 0.000 0.311 245 A C -1.291 176.559 177.584 0.443 0.000 1.068 245 A CA -0.522 51.778 52.037 0.439 0.000 0.743 245 A CB 1.630 21.015 19.000 0.640 0.000 1.258 245 A HN 0.536 nan 8.150 nan 0.000 0.429 246 L N 1.905 123.286 121.223 0.262 0.000 2.333 246 L HA 0.488 5.035 4.340 0.345 0.000 0.280 246 L C 0.023 176.969 176.870 0.127 0.000 1.004 246 L CA -0.277 54.667 54.840 0.174 0.000 0.820 246 L CB 1.577 43.623 42.059 -0.022 0.000 1.247 246 L HN 0.901 nan 8.230 nan 0.000 0.416 247 K N 4.092 124.524 120.400 0.053 0.000 2.263 247 K HA 0.425 4.952 4.320 0.345 0.000 0.272 247 K C -1.911 174.719 176.600 0.049 0.000 1.033 247 K CA -0.324 55.886 56.287 -0.130 0.000 0.884 247 K CB 0.927 33.144 32.500 -0.471 0.000 1.107 247 K HN 0.510 nan 8.250 nan 0.000 0.460 248 Y N 3.286 123.527 120.300 -0.098 0.000 2.480 248 Y HA 0.324 4.976 4.550 0.170 0.000 0.329 248 Y C 0.334 176.175 175.900 -0.099 0.000 1.127 248 Y CA 0.559 58.612 58.100 -0.079 0.000 1.037 248 Y CB 1.803 40.219 38.460 -0.074 0.000 1.320 248 Y HN 0.925 nan 8.280 nan 0.000 0.446 249 G N 4.209 112.874 108.800 -0.225 0.000 2.591 249 G HA2 -0.346 3.822 3.960 0.345 0.000 0.298 249 G HA3 -0.346 3.822 3.960 0.345 0.000 0.298 249 G C 0.433 175.254 174.900 -0.131 0.000 1.195 249 G CA 0.605 45.619 45.100 -0.144 0.000 0.989 249 G HN 0.777 nan 8.290 nan 0.000 0.551 250 R N 1.363 121.799 120.500 -0.108 0.000 2.391 250 R HA 0.278 4.825 4.340 0.345 0.000 0.249 250 R C 0.762 177.014 176.300 -0.080 0.000 0.957 250 R CA 1.004 57.039 56.100 -0.110 0.000 1.093 250 R CB -0.053 30.171 30.300 -0.127 0.000 1.156 250 R HN 0.726 nan 8.270 nan 0.000 0.526 251 K N -0.611 119.751 120.400 -0.063 0.000 2.555 251 K HA 0.392 4.919 4.320 0.345 0.000 0.279 251 K C -1.211 175.372 176.600 -0.028 0.000 0.986 251 K CA -0.796 55.466 56.287 -0.041 0.000 0.880 251 K CB 1.541 34.011 32.500 -0.050 0.000 1.474 251 K HN -0.146 nan 8.250 nan 0.000 0.433 252 I N 1.603 122.181 120.570 0.014 0.000 2.406 252 I HA 0.337 4.714 4.170 0.345 0.000 0.290 252 I C -1.417 174.801 176.117 0.169 0.000 0.999 252 I CA -0.632 60.691 61.300 0.039 0.000 1.124 252 I CB 1.356 39.349 38.000 -0.011 0.000 1.289 252 I HN 0.634 nan 8.210 nan 0.000 0.441 253 W N 8.840 130.119 121.300 -0.035 0.000 2.417 253 W HA 0.293 5.150 4.660 0.328 0.000 0.315 253 W C -1.082 175.455 176.519 0.029 0.000 1.045 253 W CA -1.512 55.786 57.345 -0.079 0.000 1.221 253 W CB 0.818 30.217 29.460 -0.101 0.000 1.309 253 W HN 0.348 nan 8.180 nan 0.000 0.453 254 Y N 8.110 128.476 120.300 0.110 0.000 2.624 254 Y HA 0.182 4.938 4.550 0.343 0.000 0.354 254 Y C 0.772 176.542 175.900 -0.218 0.000 1.051 254 Y CA 0.216 58.311 58.100 -0.008 0.000 1.377 254 Y CB 0.599 39.058 38.460 -0.003 0.000 1.168 254 Y HN 0.583 nan 8.280 nan 0.000 0.525 255 M N 4.347 123.587 119.600 -0.601 0.000 2.552 255 M HA 0.136 4.823 4.480 0.345 0.000 0.264 255 M C -0.856 174.805 176.300 -1.065 0.000 1.159 255 M CA 0.808 55.466 55.300 -1.070 0.000 1.176 255 M CB 0.534 32.421 32.600 -1.188 0.000 1.327 255 M HN 0.456 nan 8.290 nan 0.000 0.481 256 Y N -0.702 119.443 120.300 -0.259 0.000 2.581 256 Y HA 0.753 5.506 4.550 0.339 0.000 0.345 256 Y C -0.458 175.526 175.900 0.139 0.000 1.036 256 Y CA -1.410 56.675 58.100 -0.025 0.000 1.042 256 Y CB 1.581 40.078 38.460 0.061 0.000 1.289 256 Y HN -0.014 nan 8.280 nan 0.000 0.471 257 A N 0.325 123.427 122.820 0.469 0.000 2.609 257 A HA 0.941 5.468 4.320 0.345 0.000 0.291 257 A C -0.961 176.859 177.584 0.392 0.000 1.096 257 A CA -0.291 52.025 52.037 0.466 0.000 0.684 257 A CB 1.711 20.959 19.000 0.412 0.000 1.282 257 A HN 1.226 nan 8.150 nan 0.000 0.412 258 G N -0.481 108.471 108.800 0.253 0.000 2.732 258 G HA2 0.619 4.786 3.960 0.345 0.000 0.296 258 G HA3 0.619 4.786 3.960 0.345 0.000 0.296 258 G C -1.328 173.598 174.900 0.043 0.000 1.448 258 G CA -0.076 45.078 45.100 0.089 0.000 0.911 258 G HN 1.075 nan 8.290 nan 0.000 0.528 259 S N 1.093 116.787 115.700 -0.009 0.000 2.546 259 S HA 0.603 5.280 4.470 0.345 0.000 0.272 259 S C 0.120 174.686 174.600 -0.057 0.000 1.140 259 S CA -0.792 57.394 58.200 -0.024 0.000 0.920 259 S CB 1.515 64.698 63.200 -0.027 0.000 1.083 259 S HN 0.579 nan 8.310 nan 0.000 0.476 260 M N 2.029 121.597 119.600 -0.054 0.000 2.103 260 M HA 0.322 5.009 4.480 0.345 0.000 0.291 260 M C 0.242 176.498 176.300 -0.074 0.000 1.216 260 M CA -0.113 55.147 55.300 -0.067 0.000 1.132 260 M CB -0.155 32.417 32.600 -0.046 0.000 1.396 260 M HN 0.528 nan 8.290 nan 0.000 0.479 261 D N -0.043 120.309 120.400 -0.080 0.000 2.377 261 D HA 0.495 5.342 4.640 0.345 0.000 0.245 261 D C 0.944 177.201 176.300 -0.071 0.000 1.196 261 D CA 0.831 54.779 54.000 -0.088 0.000 0.962 261 D CB 0.396 41.143 40.800 -0.088 0.000 1.127 261 D HN 0.757 nan 8.370 nan 0.000 0.471 262 G N 1.069 109.821 108.800 -0.081 0.000 2.552 262 G HA2 -0.261 3.906 3.960 0.345 0.000 0.265 262 G HA3 -0.261 3.906 3.960 0.345 0.000 0.265 262 G C -0.204 174.641 174.900 -0.091 0.000 1.234 262 G CA -0.469 44.585 45.100 -0.077 0.000 0.944 262 G HN 0.592 nan 8.290 nan 0.000 0.568 263 N N 1.879 120.528 118.700 -0.085 0.000 2.438 263 N HA 0.278 5.225 4.740 0.345 0.000 0.267 263 N C 1.250 176.751 175.510 -0.015 0.000 1.222 263 N CA 1.027 53.993 53.050 -0.139 0.000 0.930 263 N CB 0.961 39.323 38.487 -0.208 0.000 1.083 263 N HN 0.959 nan 8.380 nan 0.000 0.476 264 T N -1.397 113.118 114.554 -0.065 0.000 3.084 264 T HA 0.088 4.645 4.350 0.345 0.000 0.270 264 T C 0.156 174.951 174.700 0.158 0.000 1.008 264 T CA -0.413 61.720 62.100 0.055 0.000 0.900 264 T CB -0.433 68.404 68.868 -0.053 0.000 1.084 264 T HN 0.460 nan 8.240 nan 0.000 0.538 265 Y N 0.948 121.175 120.300 -0.121 0.000 3.396 265 Y HA -0.318 4.439 4.550 0.345 0.000 0.214 265 Y C 0.318 176.244 175.900 0.043 0.000 1.203 265 Y CA 0.384 58.467 58.100 -0.029 0.000 1.401 265 Y CB -3.099 35.360 38.460 -0.002 0.000 1.409 265 Y HN 0.500 nan 8.280 nan 0.000 0.594 266 Y N -4.153 116.100 120.300 -0.079 0.000 4.177 266 Y HA -0.357 4.400 4.550 0.344 0.000 0.227 266 Y C 1.812 177.633 175.900 -0.133 0.000 1.154 266 Y CA 0.481 58.442 58.100 -0.233 0.000 1.887 266 Y CB -1.530 36.773 38.460 -0.262 0.000 1.594 266 Y HN 0.449 nan 8.280 nan 0.000 0.668 267 A N -0.622 122.216 122.820 0.029 0.000 1.948 267 A HA -0.188 4.339 4.320 0.345 0.000 0.220 267 A C -0.137 177.488 177.584 0.068 0.000 1.177 267 A CA 2.041 54.088 52.037 0.016 0.000 0.636 267 A CB -1.324 17.682 19.000 0.010 0.000 0.815 267 A HN 0.428 nan 8.150 nan 0.000 0.449 268 P HA -0.152 nan 4.420 nan 0.000 0.219 268 P C 1.052 178.635 177.300 0.472 0.000 1.146 268 P CA 1.032 64.266 63.100 0.224 0.000 0.808 268 P CB -0.177 31.612 31.700 0.148 0.000 0.779 269 Y N -0.916 119.575 120.300 0.318 0.000 2.263 269 Y HA -0.108 4.649 4.550 0.344 0.000 0.292 269 Y C 2.481 178.490 175.900 0.182 0.000 1.130 269 Y CA 0.216 58.529 58.100 0.354 0.000 1.179 269 Y CB -0.437 38.220 38.460 0.328 0.000 0.998 269 Y HN -0.049 nan 8.280 nan 0.000 0.532 270 A N -0.305 122.626 122.820 0.184 0.000 1.929 270 A HA -0.108 4.419 4.320 0.345 0.000 0.216 270 A C 2.287 179.938 177.584 0.111 0.000 1.176 270 A CA 1.273 53.301 52.037 -0.015 0.000 0.628 270 A CB -0.992 17.659 19.000 -0.581 0.000 0.816 270 A HN 0.232 nan 8.150 nan 0.000 0.444 271 V N 0.059 120.008 119.914 0.059 0.000 2.295 271 V HA -0.263 4.064 4.120 0.345 0.000 0.246 271 V C 2.761 178.750 176.094 -0.175 0.000 1.049 271 V CA 2.051 64.350 62.300 -0.002 0.000 1.024 271 V CB -0.706 31.134 31.823 0.028 0.000 0.648 271 V HN 0.529 nan 8.190 nan 0.000 0.447 272 Q N -0.370 119.295 119.800 -0.226 0.000 2.084 272 Q HA -0.182 4.365 4.340 0.345 0.000 0.202 272 Q C 2.592 178.350 176.000 -0.403 0.000 0.978 272 Q CA 2.037 57.529 55.803 -0.518 0.000 0.844 272 Q CB -0.858 27.192 28.738 -1.147 0.000 0.898 272 Q HN 0.622 nan 8.270 nan 0.000 0.426 273 S N 0.440 116.072 115.700 -0.112 0.000 2.370 273 S HA -0.166 4.511 4.470 0.345 0.000 0.226 273 S C 1.693 176.274 174.600 -0.032 0.000 1.033 273 S CA 1.111 59.328 58.200 0.028 0.000 1.011 273 S CB 0.096 63.463 63.200 0.278 0.000 0.852 273 S HN 0.260 nan 8.310 nan 0.000 0.457 274 E N 0.690 120.894 120.200 0.008 0.000 2.106 274 E HA -0.039 4.518 4.350 0.345 0.000 0.192 274 E C 2.101 178.623 176.600 -0.131 0.000 0.984 274 E CA 0.911 57.338 56.400 0.045 0.000 0.806 274 E CB -0.355 29.490 29.700 0.242 0.000 0.750 274 E HN 0.624 nan 8.360 nan 0.000 0.458 275 M N 0.074 119.361 119.600 -0.522 0.000 2.132 275 M HA -0.092 4.595 4.480 0.345 0.000 0.263 275 M C 2.372 178.459 176.300 -0.354 0.000 1.065 275 M CA 1.194 56.175 55.300 -0.531 0.000 1.122 275 M CB -0.281 32.025 32.600 -0.491 0.000 1.365 275 M HN 0.039 nan 8.290 nan 0.000 0.411 276 I N -0.140 120.055 120.570 -0.625 0.000 2.286 276 I HA -0.285 4.092 4.170 0.345 0.000 0.248 276 I C 2.568 178.554 176.117 -0.218 0.000 1.115 276 I CA 1.143 62.069 61.300 -0.624 0.000 1.392 276 I CB -0.411 37.281 38.000 -0.512 0.000 1.065 276 I HN 0.330 nan 8.210 nan 0.000 0.418 277 Q N 0.450 120.200 119.800 -0.083 0.000 2.167 277 Q HA -0.251 4.296 4.340 0.345 0.000 0.202 277 Q C 1.870 177.961 176.000 0.151 0.000 0.970 277 Q CA 1.671 57.490 55.803 0.026 0.000 0.855 277 Q CB -0.437 28.332 28.738 0.052 0.000 0.911 277 Q HN 0.573 nan 8.270 nan 0.000 0.438 278 W N 0.307 121.607 121.300 0.000 0.000 2.363 278 W HA -0.008 4.854 4.660 0.335 0.000 0.296 278 W C 1.889 178.432 176.519 0.040 0.000 1.212 278 W CA 1.913 59.304 57.345 0.077 0.000 1.260 278 W CB -0.848 28.737 29.460 0.209 0.000 1.131 278 W HN 0.193 nan 8.180 nan 0.000 0.530 279 A N 0.249 123.072 122.820 0.005 0.000 1.898 279 A HA -0.137 4.390 4.320 0.345 0.000 0.216 279 A C 2.231 179.777 177.584 -0.064 0.000 1.181 279 A CA 1.768 53.729 52.037 -0.127 0.000 0.620 279 A CB -0.974 17.970 19.000 -0.094 0.000 0.819 279 A HN 0.328 nan 8.150 nan 0.000 0.442 280 L N -0.502 120.704 121.223 -0.029 0.000 2.056 280 L HA -0.163 4.385 4.340 0.345 0.000 0.207 280 L C 1.901 178.779 176.870 0.014 0.000 1.078 280 L CA 1.351 56.181 54.840 -0.017 0.000 0.749 280 L CB -0.647 41.397 42.059 -0.025 0.000 0.901 280 L HN 0.272 nan 8.230 nan 0.000 0.433 281 D N -0.601 119.835 120.400 0.061 0.000 2.263 281 D HA -0.132 4.715 4.640 0.345 0.000 0.208 281 D C 1.912 178.258 176.300 0.076 0.000 0.971 281 D CA 1.737 55.791 54.000 0.089 0.000 0.867 281 D CB -0.092 40.804 40.800 0.161 0.000 0.929 281 D HN 0.404 nan 8.370 nan 0.000 0.492 282 T N -2.758 111.820 114.554 0.040 0.000 3.105 282 T HA 0.061 4.618 4.350 0.345 0.000 0.253 282 T C 0.482 175.158 174.700 -0.041 0.000 1.047 282 T CA -0.430 61.668 62.100 -0.003 0.000 0.944 282 T CB 0.050 68.870 68.868 -0.081 0.000 1.016 282 T HN -0.103 nan 8.240 nan 0.000 0.544 283 N N 1.518 120.199 118.700 -0.031 0.000 2.721 283 N HA -0.123 4.824 4.740 0.345 0.000 0.249 283 N C -0.693 174.783 175.510 -0.057 0.000 1.072 283 N CA 1.077 54.105 53.050 -0.036 0.000 0.710 283 N CB -1.911 36.558 38.487 -0.029 0.000 0.993 283 N HN 0.537 nan 8.380 nan 0.000 0.547 284 T N 0.247 114.755 114.554 -0.077 0.000 2.869 284 T HA 0.122 4.679 4.350 0.345 0.000 0.295 284 T C 1.241 175.911 174.700 -0.050 0.000 0.987 284 T CA -0.484 61.563 62.100 -0.088 0.000 1.109 284 T CB 1.286 70.075 68.868 -0.133 0.000 0.932 284 T HN 0.007 nan 8.240 nan 0.000 0.518 285 D N 1.396 121.766 120.400 -0.050 0.000 2.117 285 D HA 0.045 4.892 4.640 0.345 0.000 0.198 285 D C 0.569 176.870 176.300 0.002 0.000 0.982 285 D CA 1.220 55.203 54.000 -0.028 0.000 0.828 285 D CB 0.094 40.865 40.800 -0.047 0.000 0.967 285 D HN 0.405 nan 8.370 nan 0.000 0.464 286 L N -1.026 120.199 121.223 0.004 0.000 2.354 286 L HA 0.421 4.968 4.340 0.345 0.000 0.264 286 L C -1.157 175.774 176.870 0.101 0.000 1.008 286 L CA -1.234 53.631 54.840 0.042 0.000 0.819 286 L CB 2.096 44.159 42.059 0.007 0.000 1.339 286 L HN -0.163 nan 8.230 nan 0.000 0.420 287 Y N 1.330 121.627 120.300 -0.005 0.000 2.326 287 Y HA 0.398 5.153 4.550 0.342 0.000 0.329 287 Y C -1.078 174.854 175.900 0.053 0.000 0.973 287 Y CA -1.121 56.987 58.100 0.014 0.000 1.162 287 Y CB 1.375 39.836 38.460 0.001 0.000 1.147 287 Y HN 0.489 nan 8.280 nan 0.000 0.456 288 D N 5.346 125.506 120.400 -0.400 0.000 2.329 288 D HA 0.229 5.076 4.640 0.345 0.000 0.232 288 D C -0.182 175.965 176.300 -0.255 0.000 1.088 288 D CA -0.184 53.650 54.000 -0.277 0.000 0.835 288 D CB 1.365 42.004 40.800 -0.270 0.000 1.078 288 D HN 0.660 nan 8.370 nan 0.000 0.495 289 L N 3.056 124.213 121.223 -0.110 0.000 2.592 289 L HA 0.384 4.931 4.340 0.345 0.000 0.227 289 L C 1.450 178.472 176.870 0.254 0.000 1.127 289 L CA 0.667 55.596 54.840 0.149 0.000 0.884 289 L CB -0.553 41.620 42.059 0.189 0.000 1.065 289 L HN 0.769 nan 8.230 nan 0.000 0.457 290 G N -1.334 107.561 108.800 0.158 0.000 2.660 290 G HA2 0.007 4.174 3.960 0.345 0.000 0.247 290 G HA3 0.007 4.174 3.960 0.345 0.000 0.247 290 G C 0.146 175.116 174.900 0.116 0.000 1.328 290 G CA -0.740 44.467 45.100 0.178 0.000 0.884 290 G HN 0.435 nan 8.290 nan 0.000 0.531 291 G N -0.842 108.026 108.800 0.113 0.000 2.562 291 G HA2 0.804 4.971 3.960 0.345 0.000 0.275 291 G HA3 0.804 4.971 3.960 0.345 0.000 0.275 291 G C 0.281 175.247 174.900 0.111 0.000 1.196 291 G CA 0.005 45.155 45.100 0.082 0.000 0.908 291 G HN 1.789 nan 8.290 nan 0.000 0.524 292 I N -3.159 117.467 120.570 0.094 0.000 2.969 292 I HA 0.520 4.897 4.170 0.345 0.000 0.307 292 I C 0.459 176.614 176.117 0.064 0.000 1.149 292 I CA -0.972 60.399 61.300 0.119 0.000 1.008 292 I CB 2.591 40.702 38.000 0.186 0.000 1.232 292 I HN 0.422 nan 8.210 nan 0.000 0.435 293 E N 1.907 122.142 120.200 0.059 0.000 2.076 293 E HA -0.017 4.540 4.350 0.345 0.000 0.190 293 E C 0.301 176.894 176.600 -0.012 0.000 0.979 293 E CA 1.375 57.789 56.400 0.023 0.000 0.807 293 E CB 0.345 30.061 29.700 0.026 0.000 0.761 293 E HN 0.799 nan 8.360 nan 0.000 0.454 294 S N -1.155 114.526 115.700 -0.032 0.000 2.552 294 S HA 0.190 4.867 4.470 0.345 0.000 0.272 294 S C -0.668 173.783 174.600 -0.249 0.000 1.150 294 S CA -0.925 57.210 58.200 -0.108 0.000 0.849 294 S CB 1.421 64.561 63.200 -0.100 0.000 1.113 294 S HN 0.061 nan 8.310 nan 0.000 0.458 295 E N 1.349 121.330 120.200 -0.366 0.000 2.222 295 E HA 0.377 4.934 4.350 0.345 0.000 0.312 295 E C -0.434 175.652 176.600 -0.858 0.000 1.263 295 E CA -0.073 55.854 56.400 -0.788 0.000 1.356 295 E CB -0.335 29.098 29.700 -0.445 0.000 1.180 295 E HN 0.550 nan 8.360 nan 0.000 0.494 296 S N 0.644 115.860 115.700 -0.807 0.000 2.546 296 S HA 0.158 4.835 4.470 0.345 0.000 0.274 296 S C 0.835 175.401 174.600 -0.056 0.000 1.121 296 S CA -0.242 57.740 58.200 -0.363 0.000 0.887 296 S CB 1.518 64.616 63.200 -0.171 0.000 1.094 296 S HN 0.417 nan 8.310 nan 0.000 0.474 297 T N -0.059 114.540 114.554 0.075 0.000 3.098 297 T HA 0.004 4.561 4.350 0.345 0.000 0.266 297 T C 0.577 175.353 174.700 0.128 0.000 1.145 297 T CA 1.052 63.262 62.100 0.183 0.000 1.092 297 T CB -0.361 68.582 68.868 0.125 0.000 0.908 297 T HN 0.579 nan 8.240 nan 0.000 0.526 298 D N 1.456 121.898 120.400 0.070 0.000 2.349 298 D HA 0.047 4.894 4.640 0.345 0.000 0.224 298 D C 0.027 176.369 176.300 0.070 0.000 1.029 298 D CA 0.376 54.408 54.000 0.055 0.000 0.879 298 D CB 0.066 40.878 40.800 0.021 0.000 0.906 298 D HN 0.471 nan 8.370 nan 0.000 0.528 299 D N 0.332 120.799 120.400 0.112 0.000 2.414 299 D HA 0.037 4.884 4.640 0.345 0.000 0.232 299 D C 1.359 177.776 176.300 0.196 0.000 1.070 299 D CA -0.218 53.864 54.000 0.136 0.000 0.839 299 D CB 1.450 42.331 40.800 0.135 0.000 1.079 299 D HN -0.129 nan 8.370 nan 0.000 0.521 300 S N 3.819 119.607 115.700 0.146 0.000 2.370 300 S HA -0.180 4.497 4.470 0.345 0.000 0.226 300 S C 2.157 176.881 174.600 0.207 0.000 1.033 300 S CA 0.578 58.872 58.200 0.156 0.000 1.011 300 S CB -0.338 62.922 63.200 0.100 0.000 0.852 300 S HN 0.598 nan 8.310 nan 0.000 0.457 301 L N -0.396 120.945 121.223 0.196 0.000 2.046 301 L HA -0.087 4.460 4.340 0.345 0.000 0.208 301 L C 2.700 179.753 176.870 0.305 0.000 1.077 301 L CA 2.010 56.995 54.840 0.242 0.000 0.747 301 L CB -0.704 41.468 42.059 0.189 0.000 0.896 301 L HN 0.363 nan 8.230 nan 0.000 0.432 302 Y N 0.432 120.830 120.300 0.164 0.000 2.145 302 Y HA -0.231 4.525 4.550 0.344 0.000 0.286 302 Y C 2.395 178.412 175.900 0.194 0.000 1.145 302 Y CA 1.631 59.819 58.100 0.147 0.000 1.148 302 Y CB -0.499 38.001 38.460 0.067 0.000 0.981 302 Y HN -0.164 nan 8.280 nan 0.000 0.507 303 V N 0.386 120.353 119.914 0.088 0.000 2.252 303 V HA -0.341 3.986 4.120 0.345 0.000 0.249 303 V C 2.240 178.394 176.094 0.099 0.000 1.056 303 V CA 2.307 64.632 62.300 0.041 0.000 1.022 303 V CB -1.181 30.745 31.823 0.171 0.000 0.641 303 V HN 0.540 nan 8.190 nan 0.000 0.445 304 F N 1.179 121.189 119.950 0.100 0.000 2.075 304 F HA -0.156 4.577 4.527 0.343 0.000 0.297 304 F C 2.398 178.312 175.800 0.190 0.000 1.113 304 F CA 1.925 60.039 58.000 0.189 0.000 1.218 304 F CB -0.342 38.809 39.000 0.251 0.000 0.984 304 F HN -0.004 nan 8.300 nan 0.000 0.472 305 K N -1.149 119.357 120.400 0.177 0.000 2.211 305 K HA -0.229 4.298 4.320 0.345 0.000 0.203 305 K C 1.894 178.488 176.600 -0.011 0.000 1.050 305 K CA 1.357 57.706 56.287 0.102 0.000 0.945 305 K CB -0.475 32.169 32.500 0.238 0.000 0.732 305 K HN 0.366 nan 8.250 nan 0.000 0.451 306 H N 0.439 119.335 119.070 -0.291 0.000 2.521 306 H HA -0.003 4.760 4.556 0.345 0.000 0.286 306 H C 1.500 176.645 175.328 -0.304 0.000 1.034 306 H CA 0.675 56.499 56.048 -0.374 0.000 1.278 306 H CB 0.093 29.406 29.762 -0.748 0.000 1.386 306 H HN -0.116 nan 8.280 nan 0.000 0.567 307 V N -0.307 119.326 119.914 -0.467 0.000 2.407 307 V HA -0.208 4.119 4.120 0.345 0.000 0.248 307 V C 1.564 177.072 176.094 -0.976 0.000 1.055 307 V CA 1.800 63.621 62.300 -0.798 0.000 1.049 307 V CB -0.580 30.583 31.823 -1.099 0.000 0.662 307 V HN 0.375 nan 8.190 nan 0.000 0.455 308 F N -1.258 118.446 119.950 -0.410 0.000 2.714 308 F HA 0.292 5.028 4.527 0.348 0.000 0.294 308 F C 0.662 176.512 175.800 0.084 0.000 1.120 308 F CA 0.244 58.136 58.000 -0.179 0.000 1.398 308 F CB 0.385 39.291 39.000 -0.158 0.000 1.120 308 F HN -0.157 nan 8.300 nan 0.000 0.589 309 V N 1.466 121.434 119.914 0.091 0.000 2.357 309 V HA 0.242 4.570 4.120 0.345 0.000 0.281 309 V C 0.493 176.584 176.094 -0.006 0.000 1.015 309 V CA -0.806 61.556 62.300 0.104 0.000 0.827 309 V CB 1.432 33.343 31.823 0.147 0.000 1.018 309 V HN -0.009 nan 8.190 nan 0.000 0.432 310 K N 0.695 121.082 120.400 -0.022 0.000 2.314 310 K HA 0.170 4.697 4.320 0.345 0.000 0.198 310 K C 0.478 177.167 176.600 0.149 0.000 1.045 310 K CA 0.247 56.502 56.287 -0.052 0.000 0.988 310 K CB 0.224 32.691 32.500 -0.054 0.000 0.783 310 K HN 0.570 nan 8.250 nan 0.000 0.484 311 D N 1.107 121.586 120.400 0.132 0.000 2.360 311 D HA 0.129 4.976 4.640 0.345 0.000 0.242 311 D C 0.040 176.436 176.300 0.160 0.000 1.184 311 D CA 0.038 54.116 54.000 0.131 0.000 0.930 311 D CB 0.667 41.528 40.800 0.102 0.000 1.161 311 D HN 0.049 nan 8.370 nan 0.000 0.447 312 A N 1.631 124.526 122.820 0.125 0.000 2.483 312 A HA 0.317 4.844 4.320 0.345 0.000 0.238 312 A C -2.064 175.580 177.584 0.099 0.000 1.070 312 A CA -0.713 51.392 52.037 0.113 0.000 0.770 312 A CB -0.492 18.549 19.000 0.070 0.000 1.008 312 A HN 0.315 nan 8.150 nan 0.000 0.497 313 P HA 0.196 nan 4.420 nan 0.000 0.269 313 P C -0.374 176.915 177.300 -0.017 0.000 1.209 313 P CA -0.032 63.100 63.100 0.053 0.000 0.776 313 P CB 0.462 32.195 31.700 0.055 0.000 0.876 314 R N 1.706 122.158 120.500 -0.081 0.000 2.390 314 R HA 0.230 4.777 4.340 0.345 0.000 0.291 314 R C 0.349 176.463 176.300 -0.310 0.000 1.070 314 R CA -0.206 55.810 56.100 -0.140 0.000 1.014 314 R CB 0.617 30.843 30.300 -0.124 0.000 1.007 314 R HN 0.525 nan 8.270 nan 0.000 0.466 315 E N 3.481 123.578 120.200 -0.171 0.000 2.129 315 E HA 0.171 4.728 4.350 0.345 0.000 0.268 315 E C -1.005 175.615 176.600 0.033 0.000 0.900 315 E CA -0.415 55.900 56.400 -0.142 0.000 0.755 315 E CB 0.772 30.461 29.700 -0.018 0.000 1.117 315 E HN 0.456 nan 8.360 nan 0.000 0.410 316 Y N 2.770 123.125 120.300 0.092 0.000 2.326 316 Y HA 0.111 4.869 4.550 0.348 0.000 0.324 316 Y C 1.452 177.462 175.900 0.183 0.000 1.291 316 Y CA -1.063 57.108 58.100 0.119 0.000 1.348 316 Y CB 0.703 39.202 38.460 0.065 0.000 1.294 316 Y HN 0.563 nan 8.280 nan 0.000 0.525 317 I N 1.049 121.854 120.570 0.391 0.000 2.567 317 I HA -0.036 4.341 4.170 0.345 0.000 0.257 317 I C 1.075 177.312 176.117 0.201 0.000 1.184 317 I CA 1.816 63.304 61.300 0.313 0.000 1.451 317 I CB -0.973 37.124 38.000 0.161 0.000 1.089 317 I HN 0.927 nan 8.210 nan 0.000 0.441 318 G N 0.013 108.919 108.800 0.177 0.000 2.484 318 G HA2 -0.224 3.943 3.960 0.345 0.000 0.225 318 G HA3 -0.224 3.943 3.960 0.345 0.000 0.225 318 G C -0.387 174.541 174.900 0.046 0.000 1.250 318 G CA -0.139 45.027 45.100 0.111 0.000 0.926 318 G HN 0.412 nan 8.290 nan 0.000 0.581 319 E N 0.067 120.280 120.200 0.023 0.000 2.227 319 E HA 0.530 5.087 4.350 0.345 0.000 0.282 319 E C -0.208 176.301 176.600 -0.151 0.000 1.015 319 E CA -0.267 56.119 56.400 -0.024 0.000 0.823 319 E CB 1.469 31.203 29.700 0.056 0.000 1.081 319 E HN 0.439 nan 8.360 nan 0.000 0.396 320 I N 3.196 123.524 120.570 -0.402 0.000 2.354 320 I HA 0.189 4.566 4.170 0.345 0.000 0.286 320 I C -0.632 175.146 176.117 -0.565 0.000 1.007 320 I CA -0.716 60.207 61.300 -0.630 0.000 1.167 320 I CB 1.064 38.340 38.000 -1.208 0.000 1.320 320 I HN 0.298 nan 8.210 nan 0.000 0.458 321 D N 5.865 126.166 120.400 -0.165 0.000 2.303 321 D HA 0.202 5.049 4.640 0.345 0.000 0.236 321 D C -0.173 176.165 176.300 0.064 0.000 1.068 321 D CA -0.523 53.465 54.000 -0.020 0.000 0.830 321 D CB 1.847 42.691 40.800 0.073 0.000 1.109 321 D HN 0.192 nan 8.370 nan 0.000 0.496 322 K N 2.433 122.919 120.400 0.142 0.000 2.231 322 K HA 0.255 4.782 4.320 0.345 0.000 0.275 322 K C -1.069 175.494 176.600 -0.061 0.000 1.105 322 K CA -0.533 55.822 56.287 0.114 0.000 0.931 322 K CB 0.168 32.821 32.500 0.255 0.000 1.296 322 K HN 0.097 nan 8.250 nan 0.000 0.446 323 V N 7.186 126.981 119.914 -0.199 0.000 2.521 323 V HA 0.035 4.362 4.120 0.345 0.000 0.286 323 V C 1.143 177.172 176.094 -0.108 0.000 1.034 323 V CA 0.167 62.301 62.300 -0.277 0.000 1.045 323 V CB 0.480 32.041 31.823 -0.437 0.000 0.974 323 V HN 0.777 nan 8.190 nan 0.000 0.480 324 L N 2.160 123.367 121.223 -0.027 0.000 2.467 324 L HA 0.383 4.930 4.340 0.345 0.000 0.213 324 L C 0.724 177.634 176.870 0.067 0.000 1.053 324 L CA 0.410 55.263 54.840 0.022 0.000 0.847 324 L CB 0.331 42.413 42.059 0.038 0.000 1.075 324 L HN 0.581 nan 8.230 nan 0.000 0.479 325 D N 0.071 120.557 120.400 0.144 0.000 2.446 325 D HA 0.209 5.056 4.640 0.345 0.000 0.251 325 D C -2.041 174.378 176.300 0.198 0.000 1.137 325 D CA -1.819 52.279 54.000 0.163 0.000 0.890 325 D CB 1.981 42.906 40.800 0.208 0.000 1.071 325 D HN -0.163 nan 8.370 nan 0.000 0.528 326 P HA -0.148 nan 4.420 nan 0.000 0.215 326 P C 1.201 178.598 177.300 0.162 0.000 1.157 326 P CA 0.976 64.161 63.100 0.142 0.000 0.874 326 P CB 0.554 32.300 31.700 0.076 0.000 0.790 327 E N -0.451 119.812 120.200 0.104 0.000 2.031 327 E HA -0.145 4.412 4.350 0.345 0.000 0.193 327 E C 1.847 178.476 176.600 0.048 0.000 0.994 327 E CA 1.227 57.666 56.400 0.065 0.000 0.800 327 E CB -0.352 29.372 29.700 0.039 0.000 0.752 327 E HN -0.071 nan 8.360 nan 0.000 0.447 328 V N 0.547 120.489 119.914 0.048 0.000 2.427 328 V HA -0.237 4.090 4.120 0.345 0.000 0.248 328 V C 2.066 178.093 176.094 -0.113 0.000 1.051 328 V CA 1.843 64.100 62.300 -0.072 0.000 1.048 328 V CB -0.662 31.100 31.823 -0.102 0.000 0.666 328 V HN 0.405 nan 8.190 nan 0.000 0.456 329 Y N 1.546 121.863 120.300 0.028 0.000 2.181 329 Y HA -0.232 4.525 4.550 0.344 0.000 0.288 329 Y C 2.397 178.326 175.900 0.048 0.000 1.146 329 Y CA 1.533 59.735 58.100 0.170 0.000 1.164 329 Y CB -0.515 38.107 38.460 0.270 0.000 0.982 329 Y HN 0.161 nan 8.280 nan 0.000 0.515 330 A N -0.024 122.844 122.820 0.079 0.000 1.972 330 A HA -0.172 4.355 4.320 0.345 0.000 0.219 330 A C 2.052 179.572 177.584 -0.107 0.000 1.169 330 A CA 1.801 53.822 52.037 -0.027 0.000 0.635 330 A CB -0.597 18.428 19.000 0.041 0.000 0.810 330 A HN 0.647 nan 8.150 nan 0.000 0.446 331 E N -0.254 119.882 120.200 -0.106 0.000 2.046 331 E HA -0.060 4.497 4.350 0.345 0.000 0.190 331 E C 1.616 178.118 176.600 -0.162 0.000 0.982 331 E CA 1.159 57.487 56.400 -0.120 0.000 0.800 331 E CB -0.192 29.439 29.700 -0.116 0.000 0.756 331 E HN 0.622 nan 8.360 nan 0.000 0.449 332 L N 0.422 121.500 121.223 -0.241 0.000 2.529 332 L HA 0.136 4.683 4.340 0.345 0.000 0.223 332 L C 0.057 176.794 176.870 -0.222 0.000 1.113 332 L CA -0.067 54.630 54.840 -0.239 0.000 0.861 332 L CB 0.759 42.602 42.059 -0.360 0.000 1.012 332 L HN -0.112 nan 8.230 nan 0.000 0.461 333 V N 0.575 120.288 119.914 -0.335 0.000 2.483 333 V HA 0.397 4.724 4.120 0.345 0.000 0.297 333 V C -0.428 175.420 176.094 -0.410 0.000 1.027 333 V CA -0.707 61.346 62.300 -0.412 0.000 0.855 333 V CB 1.963 33.333 31.823 -0.755 0.000 0.995 333 V HN 0.123 nan 8.190 nan 0.000 0.424 334 K N 2.326 122.478 120.400 -0.414 0.000 2.477 334 K HA 0.498 5.025 4.320 0.345 0.000 0.255 334 K C -1.037 175.283 176.600 -0.466 0.000 0.952 334 K CA -1.004 55.012 56.287 -0.451 0.000 0.826 334 K CB 2.404 34.575 32.500 -0.547 0.000 1.331 334 K HN 0.604 nan 8.250 nan 0.000 0.437 335 D N 0.000 120.236 120.400 -0.273 0.000 6.856 335 D HA 0.000 4.847 4.640 0.345 0.000 0.175 335 D CA 0.000 53.909 54.000 -0.152 0.000 0.868 335 D CB 0.000 40.758 40.800 -0.071 0.000 0.688 335 D HN 0.000 nan 8.370 nan 0.000 0.683