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 2zxt_1_A DATA FIRST_RESID 3 DATA SEQUENCE EEGKLVIWIN GDKGYNGLAE VGKKFEKDTG IKVTVEHPDK LEEKFPQVAA DATA SEQUENCE TGDGPDIIFW AHDRFGGYAQ SGLLAEITPD KAFQDKLYPF TWDAVRYNGK DATA SEQUENCE LIAYPIAVEA LSLIYNKDLL PNPPKTWEEI PALDKELKAK GKSALMFNLQ DATA SEQUENCE EPYFTWPLIA ADGGYAFKYE NGKYDIKDVG VDNAGAKAGL TFLVDLIKNK DATA SEQUENCE HMNADTDYSI AEAAFNKGET AMTINGPWAW SNIDTSKVNY GVTVLPTFKG DATA SEQUENCE QPSKPFVGVL SAGINAASPN KELAKEFLEN YLLTDEGLEA VNKDKPLGAV DATA SEQUENCE ALKSYEEELA KDPRIAATME NAQKGEIMPN IPQMSAFWYA VRTAVINAAS DATA SEQUENCE GRQTVDEALK DAQTNSSSVP GRGSIEGRPE FAYNPDTGEI NWDCPCLGGM DATA SEQUENCE AHGPcGEEFK SAFScFVYSE AEPKGIDcVE KFQHMQDcFR KYPEHYAEQL DATA SEQUENCE K 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.586 176.600 -0.024 0.000 1.382 3 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 3 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 4 E N -0.111 120.080 120.200 -0.016 0.000 2.230 4 E HA 0.050 4.407 4.350 0.011 0.000 0.192 4 E C 1.551 178.150 176.600 -0.001 0.000 0.987 4 E CA 0.879 57.273 56.400 -0.010 0.000 0.841 4 E CB -0.031 29.664 29.700 -0.007 0.000 0.783 4 E HN 0.291 nan 8.360 nan 0.000 0.481 5 G N 1.497 110.297 108.800 -0.000 0.000 2.534 5 G HA2 -0.142 3.824 3.960 0.011 0.000 0.217 5 G HA3 -0.142 3.824 3.960 0.011 0.000 0.217 5 G C 0.557 175.466 174.900 0.016 0.000 1.128 5 G CA 0.671 45.775 45.100 0.008 0.000 0.784 5 G HN 0.265 nan 8.290 nan 0.000 0.542 6 K N -1.413 118.991 120.400 0.006 0.000 2.499 6 K HA 0.689 5.015 4.320 0.011 0.000 0.277 6 K C -1.553 175.029 176.600 -0.030 0.000 1.025 6 K CA -1.066 55.224 56.287 0.005 0.000 0.900 6 K CB 1.019 33.521 32.500 0.003 0.000 1.494 6 K HN -0.067 nan 8.250 nan 0.000 0.442 7 L N 1.507 122.692 121.223 -0.065 0.000 2.307 7 L HA 0.522 4.869 4.340 0.011 0.000 0.284 7 L C -1.078 175.717 176.870 -0.127 0.000 1.023 7 L CA -1.278 53.477 54.840 -0.142 0.000 0.810 7 L CB 2.043 43.924 42.059 -0.297 0.000 1.231 7 L HN 0.378 nan 8.230 nan 0.000 0.423 8 V N 4.366 124.212 119.914 -0.113 0.000 2.376 8 V HA 0.386 4.512 4.120 0.011 0.000 0.287 8 V C -0.143 175.909 176.094 -0.070 0.000 1.015 8 V CA -0.567 61.697 62.300 -0.061 0.000 0.834 8 V CB 1.545 33.344 31.823 -0.039 0.000 1.001 8 V HN 0.592 nan 8.190 nan 0.000 0.428 9 I N 1.478 122.058 120.570 0.016 0.000 2.577 9 I HA 0.783 4.960 4.170 0.011 0.000 0.305 9 I C -1.210 175.135 176.117 0.381 0.000 0.986 9 I CA -0.172 61.197 61.300 0.115 0.000 1.189 9 I CB 1.463 39.531 38.000 0.113 0.000 1.355 9 I HN 0.456 nan 8.210 nan 0.000 0.476 10 W N 6.581 127.958 121.300 0.129 0.000 2.666 10 W HA 0.796 5.462 4.660 0.010 0.000 0.334 10 W C -0.702 175.936 176.519 0.199 0.000 1.051 10 W CA -1.086 56.325 57.345 0.110 0.000 1.224 10 W CB 1.515 31.017 29.460 0.069 0.000 1.405 10 W HN 0.607 nan 8.180 nan 0.000 0.513 11 I N 2.515 123.265 120.570 0.299 0.000 2.908 11 I HA 0.279 4.455 4.170 0.011 0.000 0.300 11 I C -0.644 175.538 176.117 0.107 0.000 1.385 11 I CA -0.726 60.693 61.300 0.198 0.000 1.004 11 I CB 1.783 39.754 38.000 -0.049 0.000 1.309 11 I HN 0.317 nan 8.210 nan 0.000 0.449 12 N N 3.249 122.002 118.700 0.088 0.000 2.479 12 N HA 0.237 4.983 4.740 0.011 0.000 0.257 12 N C 1.092 176.562 175.510 -0.068 0.000 1.232 12 N CA 1.214 54.271 53.050 0.012 0.000 0.920 12 N CB 1.562 39.964 38.487 -0.140 0.000 1.105 12 N HN 0.749 nan 8.380 nan 0.000 0.444 13 G N 1.150 109.905 108.800 -0.076 0.000 2.479 13 G HA2 -0.282 3.685 3.960 0.011 0.000 0.220 13 G HA3 -0.282 3.685 3.960 0.011 0.000 0.220 13 G C 0.807 175.695 174.900 -0.020 0.000 1.115 13 G CA 1.204 46.259 45.100 -0.075 0.000 0.757 13 G HN 0.843 nan 8.290 nan 0.000 0.560 14 D N -0.017 120.288 120.400 -0.158 0.000 2.323 14 D HA 0.014 4.660 4.640 0.011 0.000 0.209 14 D C 1.084 177.326 176.300 -0.097 0.000 0.973 14 D CA 0.430 54.324 54.000 -0.177 0.000 0.874 14 D CB 0.052 40.566 40.800 -0.476 0.000 0.930 14 D HN 0.116 nan 8.370 nan 0.000 0.521 15 K N 0.411 120.743 120.400 -0.114 0.000 2.127 15 K HA 0.496 4.823 4.320 0.011 0.000 0.240 15 K C 0.895 177.455 176.600 -0.067 0.000 1.024 15 K CA -0.600 55.640 56.287 -0.079 0.000 0.918 15 K CB 0.409 32.830 32.500 -0.132 0.000 1.108 15 K HN 0.048 nan 8.250 nan 0.000 0.485 16 G N 1.749 110.483 108.800 -0.110 0.000 2.985 16 G HA2 0.151 4.118 3.960 0.011 0.000 0.282 16 G HA3 0.151 4.118 3.960 0.011 0.000 0.282 16 G C 0.673 175.454 174.900 -0.200 0.000 0.791 16 G CA -0.286 44.694 45.100 -0.200 0.000 1.934 16 G HN 0.612 nan 8.290 nan 0.000 0.563 17 Y N -0.086 120.123 120.300 -0.152 0.000 2.373 17 Y HA -0.027 4.529 4.550 0.010 0.000 0.293 17 Y C 2.067 177.923 175.900 -0.073 0.000 1.129 17 Y CA 0.588 58.605 58.100 -0.138 0.000 1.226 17 Y CB -0.323 38.036 38.460 -0.167 0.000 1.000 17 Y HN 0.290 nan 8.280 nan 0.000 0.549 18 N N 1.037 119.574 118.700 -0.271 0.000 2.216 18 N HA -0.065 4.681 4.740 0.011 0.000 0.183 18 N C 2.083 177.564 175.510 -0.048 0.000 1.017 18 N CA 1.346 54.334 53.050 -0.103 0.000 0.861 18 N CB -0.686 37.693 38.487 -0.180 0.000 0.986 18 N HN 0.605 nan 8.380 nan 0.000 0.428 19 G N 1.217 109.965 108.800 -0.086 0.000 2.448 19 G HA2 -0.106 3.861 3.960 0.011 0.000 0.218 19 G HA3 -0.106 3.861 3.960 0.011 0.000 0.218 19 G C 1.562 176.466 174.900 0.007 0.000 1.135 19 G CA 0.007 45.088 45.100 -0.032 0.000 0.784 19 G HN 0.203 nan 8.290 nan 0.000 0.543 20 L N 0.379 121.601 121.223 -0.002 0.000 2.179 20 L HA 0.099 4.445 4.340 0.011 0.000 0.208 20 L C 3.184 180.117 176.870 0.105 0.000 1.096 20 L CA 1.031 55.898 54.840 0.045 0.000 0.779 20 L CB -0.227 41.812 42.059 -0.032 0.000 0.922 20 L HN 0.319 nan 8.230 nan 0.000 0.443 21 A N -0.376 122.493 122.820 0.081 0.000 2.019 21 A HA -0.239 4.087 4.320 0.011 0.000 0.219 21 A C 2.001 179.643 177.584 0.097 0.000 1.164 21 A CA 1.567 53.658 52.037 0.090 0.000 0.644 21 A CB -0.359 18.695 19.000 0.090 0.000 0.805 21 A HN 0.505 nan 8.150 nan 0.000 0.449 22 E N -0.439 119.813 120.200 0.086 0.000 2.152 22 E HA -0.093 4.264 4.350 0.011 0.000 0.192 22 E C 1.938 178.618 176.600 0.134 0.000 0.983 22 E CA 1.153 57.609 56.400 0.092 0.000 0.818 22 E CB -0.133 29.608 29.700 0.069 0.000 0.758 22 E HN 0.474 nan 8.360 nan 0.000 0.467 23 V N 0.492 120.505 119.914 0.165 0.000 2.307 23 V HA -0.154 3.972 4.120 0.011 0.000 0.245 23 V C 2.395 178.694 176.094 0.341 0.000 1.045 23 V CA 1.827 64.268 62.300 0.234 0.000 1.024 23 V CB -1.094 30.849 31.823 0.200 0.000 0.651 23 V HN 0.373 nan 8.190 nan 0.000 0.449 24 G N -0.062 108.929 108.800 0.319 0.000 2.469 24 G HA2 -0.248 3.718 3.960 0.011 0.000 0.220 24 G HA3 -0.248 3.718 3.960 0.011 0.000 0.220 24 G C 1.680 176.693 174.900 0.189 0.000 1.136 24 G CA 0.753 45.978 45.100 0.209 0.000 0.759 24 G HN 0.380 nan 8.290 nan 0.000 0.562 25 K N 0.291 120.782 120.400 0.152 0.000 2.167 25 K HA 0.030 4.357 4.320 0.011 0.000 0.203 25 K C 2.346 179.022 176.600 0.126 0.000 1.052 25 K CA 0.951 57.308 56.287 0.117 0.000 0.956 25 K CB -0.122 32.432 32.500 0.090 0.000 0.735 25 K HN 0.360 nan 8.250 nan 0.000 0.451 26 K N 0.268 120.767 120.400 0.165 0.000 2.097 26 K HA -0.131 4.196 4.320 0.011 0.000 0.206 26 K C 2.008 178.704 176.600 0.160 0.000 1.049 26 K CA 0.987 57.384 56.287 0.184 0.000 0.933 26 K CB -0.237 32.407 32.500 0.241 0.000 0.717 26 K HN -0.043 nan 8.250 nan 0.000 0.442 27 F N 1.967 121.866 119.950 -0.086 0.000 2.051 27 F HA -0.165 4.369 4.527 0.011 0.000 0.296 27 F C 2.223 177.933 175.800 -0.149 0.000 1.122 27 F CA 2.107 59.896 58.000 -0.352 0.000 1.201 27 F CB -0.462 38.388 39.000 -0.249 0.000 0.978 27 F HN 0.185 nan 8.300 nan 0.000 0.472 28 E N 0.452 120.684 120.200 0.054 0.000 2.065 28 E HA -0.387 3.969 4.350 0.011 0.000 0.201 28 E C 2.333 178.883 176.600 -0.083 0.000 1.016 28 E CA 2.131 58.521 56.400 -0.017 0.000 0.818 28 E CB -0.326 29.404 29.700 0.051 0.000 0.749 28 E HN 0.438 nan 8.360 nan 0.000 0.453 29 K N 0.471 120.853 120.400 -0.030 0.000 2.015 29 K HA -0.220 4.106 4.320 0.011 0.000 0.220 29 K C 1.365 177.934 176.600 -0.051 0.000 1.055 29 K CA 2.421 58.697 56.287 -0.018 0.000 0.951 29 K CB -0.221 32.295 32.500 0.028 0.000 0.725 29 K HN 0.305 nan 8.250 nan 0.000 0.449 30 D N -1.405 118.952 120.400 -0.071 0.000 2.340 30 D HA -0.020 4.627 4.640 0.011 0.000 0.217 30 D C 0.778 176.988 176.300 -0.151 0.000 1.081 30 D CA 0.852 54.816 54.000 -0.060 0.000 0.842 30 D CB 0.802 41.624 40.800 0.036 0.000 0.934 30 D HN 0.459 nan 8.370 nan 0.000 0.511 31 T N -4.630 109.742 114.554 -0.305 0.000 2.969 31 T HA 0.336 4.692 4.350 0.011 0.000 0.258 31 T C 1.600 176.160 174.700 -0.234 0.000 0.962 31 T CA 0.339 62.220 62.100 -0.367 0.000 0.903 31 T CB 0.586 68.958 68.868 -0.828 0.000 1.177 31 T HN 0.178 nan 8.240 nan 0.000 0.511 32 G N 2.342 111.035 108.800 -0.179 0.000 2.295 32 G HA2 -0.147 3.820 3.960 0.011 0.000 0.287 32 G HA3 -0.147 3.820 3.960 0.011 0.000 0.287 32 G C -0.183 174.675 174.900 -0.069 0.000 1.055 32 G CA 0.104 45.148 45.100 -0.093 0.000 0.922 32 G HN 0.583 nan 8.290 nan 0.000 0.503 33 I N 0.055 120.578 120.570 -0.079 0.000 2.476 33 I HA 0.291 4.468 4.170 0.011 0.000 0.281 33 I C 0.445 176.629 176.117 0.111 0.000 1.040 33 I CA -1.736 59.586 61.300 0.037 0.000 1.094 33 I CB 1.418 39.501 38.000 0.138 0.000 1.219 33 I HN 0.205 nan 8.210 nan 0.000 0.450 34 K N 5.175 125.612 120.400 0.062 0.000 2.489 34 K HA 0.241 4.568 4.320 0.011 0.000 0.278 34 K C -0.956 175.667 176.600 0.037 0.000 1.000 34 K CA 0.347 56.664 56.287 0.050 0.000 1.012 34 K CB 0.563 33.078 32.500 0.025 0.000 0.903 34 K HN 0.378 nan 8.250 nan 0.000 0.485 35 V N 4.918 124.840 119.914 0.013 0.000 2.409 35 V HA 0.259 4.385 4.120 0.011 0.000 0.290 35 V C -0.760 175.303 176.094 -0.053 0.000 1.017 35 V CA -0.813 61.435 62.300 -0.087 0.000 0.841 35 V CB 1.759 33.451 31.823 -0.219 0.000 1.003 35 V HN 0.915 nan 8.190 nan 0.000 0.426 36 T N 4.547 119.076 114.554 -0.041 0.000 2.795 36 T HA 0.566 4.923 4.350 0.011 0.000 0.282 36 T C -0.147 174.573 174.700 0.032 0.000 0.980 36 T CA -0.379 61.727 62.100 0.010 0.000 1.012 36 T CB 1.660 70.544 68.868 0.027 0.000 0.936 36 T HN 0.320 nan 8.240 nan 0.000 0.457 37 V N 3.899 123.853 119.914 0.065 0.000 2.427 37 V HA 0.450 4.576 4.120 0.011 0.000 0.286 37 V C 0.121 176.284 176.094 0.115 0.000 1.034 37 V CA -0.690 61.674 62.300 0.106 0.000 0.893 37 V CB 1.318 33.210 31.823 0.115 0.000 0.982 37 V HN 0.856 nan 8.190 nan 0.000 0.452 38 E N 2.427 122.702 120.200 0.125 0.000 2.288 38 E HA 0.572 4.929 4.350 0.011 0.000 0.268 38 E C -1.257 175.234 176.600 -0.182 0.000 0.885 38 E CA -0.805 55.559 56.400 -0.060 0.000 0.767 38 E CB 2.132 31.793 29.700 -0.065 0.000 1.220 38 E HN 1.010 nan 8.360 nan 0.000 0.427 39 H N -0.055 118.763 119.070 -0.420 0.000 2.448 39 H HA 0.367 4.929 4.556 0.011 0.000 0.237 39 H C -2.631 172.436 175.328 -0.435 0.000 1.391 39 H CA -2.113 53.659 56.048 -0.459 0.000 1.477 39 H CB -0.106 29.268 29.762 -0.647 0.000 1.520 39 H HN 0.206 nan 8.280 nan 0.000 0.502 40 P HA 0.172 nan 4.420 nan 0.000 0.277 40 P C -0.525 176.593 177.300 -0.303 0.000 1.276 40 P CA -0.469 62.329 63.100 -0.503 0.000 0.788 40 P CB 1.136 32.388 31.700 -0.746 0.000 1.114 41 D N 0.016 120.272 120.400 -0.240 0.000 2.193 41 D HA 0.175 4.822 4.640 0.011 0.000 0.249 41 D C 0.024 176.238 176.300 -0.143 0.000 1.034 41 D CA -0.216 53.697 54.000 -0.146 0.000 0.902 41 D CB 0.263 40.998 40.800 -0.109 0.000 1.182 41 D HN 0.136 nan 8.370 nan 0.000 0.436 42 K N 1.141 121.484 120.400 -0.095 0.000 3.278 42 K HA -0.161 4.166 4.320 0.011 0.000 0.270 42 K C 0.936 177.436 176.600 -0.166 0.000 0.955 42 K CA 0.200 56.422 56.287 -0.107 0.000 0.723 42 K CB -1.489 30.963 32.500 -0.080 0.000 1.382 42 K HN 0.632 nan 8.250 nan 0.000 0.461 43 L N -1.120 119.986 121.223 -0.195 0.000 2.240 43 L HA -0.011 4.335 4.340 0.011 0.000 0.211 43 L C 2.205 178.932 176.870 -0.238 0.000 1.106 43 L CA 1.158 55.892 54.840 -0.177 0.000 0.793 43 L CB -0.307 41.674 42.059 -0.129 0.000 0.927 43 L HN 0.230 nan 8.230 nan 0.000 0.446 44 E N 1.570 121.381 120.200 -0.648 0.000 2.153 44 E HA -0.277 4.079 4.350 0.011 0.000 0.194 44 E C 1.464 177.911 176.600 -0.255 0.000 0.988 44 E CA 1.878 57.804 56.400 -0.790 0.000 0.811 44 E CB -0.294 28.448 29.700 -1.597 0.000 0.746 44 E HN 0.799 nan 8.360 nan 0.000 0.466 45 E N 0.526 120.609 120.200 -0.196 0.000 2.166 45 E HA -0.013 4.344 4.350 0.011 0.000 0.192 45 E C 2.023 178.598 176.600 -0.042 0.000 0.967 45 E CA 0.560 56.913 56.400 -0.079 0.000 0.840 45 E CB 0.081 29.735 29.700 -0.077 0.000 0.795 45 E HN 0.120 nan 8.360 nan 0.000 0.470 46 K N 0.920 121.296 120.400 -0.041 0.000 2.063 46 K HA -0.194 4.133 4.320 0.011 0.000 0.208 46 K C 1.826 178.481 176.600 0.092 0.000 1.048 46 K CA 1.139 57.434 56.287 0.013 0.000 0.928 46 K CB -0.278 32.213 32.500 -0.016 0.000 0.713 46 K HN 0.040 nan 8.250 nan 0.000 0.442 47 F N 1.793 121.725 119.950 -0.029 0.000 2.065 47 F HA -0.104 4.430 4.527 0.011 0.000 0.298 47 F C -1.214 174.434 175.800 -0.253 0.000 1.112 47 F CA 1.206 59.120 58.000 -0.144 0.000 1.212 47 F CB -0.888 37.874 39.000 -0.396 0.000 0.975 47 F HN 0.140 nan 8.300 nan 0.000 0.476 48 P HA -0.105 nan 4.420 nan 0.000 0.226 48 P C 1.090 178.231 177.300 -0.264 0.000 1.153 48 P CA 1.329 64.225 63.100 -0.340 0.000 0.777 48 P CB -0.096 31.565 31.700 -0.064 0.000 0.794 49 Q N -0.175 119.513 119.800 -0.185 0.000 1.916 49 Q HA -0.098 4.249 4.340 0.011 0.000 0.203 49 Q C 2.127 178.027 176.000 -0.167 0.000 0.983 49 Q CA 1.980 57.702 55.803 -0.135 0.000 0.846 49 Q CB -0.988 27.703 28.738 -0.079 0.000 0.909 49 Q HN 0.132 nan 8.270 nan 0.000 0.427 50 V N -1.132 118.690 119.914 -0.154 0.000 2.720 50 V HA -0.149 3.978 4.120 0.011 0.000 0.256 50 V C 2.103 178.036 176.094 -0.268 0.000 1.082 50 V CA 1.460 63.671 62.300 -0.150 0.000 1.101 50 V CB -1.452 30.345 31.823 -0.044 0.000 0.693 50 V HN 0.366 nan 8.190 nan 0.000 0.479 51 A N 1.139 123.681 122.820 -0.464 0.000 1.865 51 A HA -0.028 4.298 4.320 0.011 0.000 0.217 51 A C 2.428 179.799 177.584 -0.354 0.000 1.191 51 A CA 2.721 54.398 52.037 -0.600 0.000 0.623 51 A CB -1.091 17.266 19.000 -1.073 0.000 0.826 51 A HN 0.949 nan 8.150 nan 0.000 0.444 52 A N -1.007 121.645 122.820 -0.279 0.000 2.072 52 A HA 0.170 4.497 4.320 0.011 0.000 0.216 52 A C 1.748 179.254 177.584 -0.130 0.000 1.156 52 A CA 1.639 53.571 52.037 -0.174 0.000 0.701 52 A CB -0.698 18.221 19.000 -0.135 0.000 0.816 52 A HN 0.772 nan 8.150 nan 0.000 0.458 53 T N -3.330 111.143 114.554 -0.135 0.000 3.240 53 T HA 0.521 4.878 4.350 0.011 0.000 0.248 53 T C 0.852 175.499 174.700 -0.089 0.000 0.929 53 T CA 0.686 62.729 62.100 -0.095 0.000 0.939 53 T CB -0.228 68.591 68.868 -0.080 0.000 1.114 53 T HN 1.587 nan 8.240 nan 0.000 0.558 54 G N 1.676 110.417 108.800 -0.098 0.000 2.785 54 G HA2 -0.150 3.817 3.960 0.011 0.000 0.218 54 G HA3 -0.150 3.817 3.960 0.011 0.000 0.218 54 G C -1.259 173.578 174.900 -0.106 0.000 1.251 54 G CA -0.548 44.501 45.100 -0.085 0.000 1.129 54 G HN 0.495 nan 8.290 nan 0.000 0.573 55 D N 1.933 122.281 120.400 -0.087 0.000 2.358 55 D HA 0.524 5.171 4.640 0.011 0.000 0.258 55 D C 0.684 176.893 176.300 -0.152 0.000 1.223 55 D CA 1.593 55.535 54.000 -0.097 0.000 0.886 55 D CB 1.067 41.840 40.800 -0.045 0.000 1.120 55 D HN 0.783 nan 8.370 nan 0.000 0.482 56 G N 2.221 110.870 108.800 -0.252 0.000 2.788 56 G HA2 0.657 4.623 3.960 0.011 0.000 0.293 56 G HA3 0.657 4.623 3.960 0.011 0.000 0.293 56 G C -2.597 171.983 174.900 -0.535 0.000 1.305 56 G CA -1.152 43.686 45.100 -0.436 0.000 1.005 56 G HN 0.275 nan 8.290 nan 0.000 0.496 57 P HA 0.301 nan 4.420 nan 0.000 0.279 57 P C -0.296 176.784 177.300 -0.367 0.000 1.276 57 P CA -0.400 62.223 63.100 -0.795 0.000 0.801 57 P CB 1.921 32.777 31.700 -1.407 0.000 1.127 58 D N -0.453 119.790 120.400 -0.262 0.000 2.091 58 D HA -0.005 4.642 4.640 0.011 0.000 0.199 58 D C 0.792 177.020 176.300 -0.120 0.000 0.980 58 D CA 1.565 55.473 54.000 -0.153 0.000 0.831 58 D CB 0.130 40.852 40.800 -0.130 0.000 0.987 58 D HN 0.298 nan 8.370 nan 0.000 0.460 59 I N -0.411 120.088 120.570 -0.118 0.000 2.608 59 I HA 0.413 4.590 4.170 0.011 0.000 0.295 59 I C -1.486 174.614 176.117 -0.030 0.000 1.049 59 I CA -0.934 60.328 61.300 -0.063 0.000 1.063 59 I CB 2.695 40.692 38.000 -0.006 0.000 1.248 59 I HN -0.167 nan 8.210 nan 0.000 0.424 60 I N 6.900 127.416 120.570 -0.091 0.000 2.447 60 I HA 0.498 4.675 4.170 0.011 0.000 0.287 60 I C -1.638 174.563 176.117 0.141 0.000 1.023 60 I CA -0.510 60.771 61.300 -0.031 0.000 1.083 60 I CB 0.901 38.562 38.000 -0.565 0.000 1.245 60 I HN 0.517 nan 8.210 nan 0.000 0.434 61 F N 8.026 128.119 119.950 0.239 0.000 2.404 61 F HA 0.503 5.036 4.527 0.010 0.000 0.345 61 F C -0.240 175.831 175.800 0.452 0.000 1.110 61 F CA 0.024 58.203 58.000 0.298 0.000 1.130 61 F CB 1.046 40.155 39.000 0.181 0.000 1.129 61 F HN 0.457 nan 8.300 nan 0.000 0.500 62 W N 1.789 123.316 121.300 0.378 0.000 2.989 62 W HA 0.620 5.285 4.660 0.010 0.000 0.344 62 W C -1.318 175.297 176.519 0.160 0.000 1.233 62 W CA -1.352 56.155 57.345 0.270 0.000 1.187 62 W CB 1.555 31.206 29.460 0.319 0.000 1.443 62 W HN 0.604 nan 8.180 nan 0.000 0.573 63 A N 1.194 123.751 122.820 -0.438 0.000 2.483 63 A HA 0.044 4.371 4.320 0.011 0.000 0.238 63 A C 0.915 178.540 177.584 0.067 0.000 1.070 63 A CA 1.048 52.947 52.037 -0.229 0.000 0.770 63 A CB -0.113 18.608 19.000 -0.464 0.000 1.008 63 A HN 0.817 nan 8.150 nan 0.000 0.497 64 H N 0.692 119.712 119.070 -0.083 0.000 2.489 64 H HA -0.147 4.415 4.556 0.010 0.000 0.293 64 H C 1.206 176.582 175.328 0.080 0.000 1.066 64 H CA 1.368 57.346 56.048 -0.116 0.000 1.305 64 H CB -0.060 29.602 29.762 -0.167 0.000 1.386 64 H HN 0.737 nan 8.280 nan 0.000 0.551 65 D N 1.580 121.667 120.400 -0.521 0.000 2.221 65 D HA -0.211 4.436 4.640 0.011 0.000 0.204 65 D C 1.735 177.970 176.300 -0.108 0.000 0.982 65 D CA 0.948 54.728 54.000 -0.366 0.000 0.857 65 D CB -0.319 40.321 40.800 -0.267 0.000 0.934 65 D HN 0.511 nan 8.370 nan 0.000 0.475 66 R N -1.216 119.284 120.500 0.001 0.000 2.276 66 R HA 0.104 4.451 4.340 0.011 0.000 0.196 66 R C 1.798 177.721 176.300 -0.629 0.000 0.961 66 R CA -0.040 55.871 56.100 -0.315 0.000 1.024 66 R CB -0.194 29.836 30.300 -0.450 0.000 0.940 66 R HN 0.168 nan 8.270 nan 0.000 0.480 67 F N 0.430 120.139 119.950 -0.402 0.000 2.259 67 F HA 0.018 4.551 4.527 0.010 0.000 0.298 67 F C 2.493 178.099 175.800 -0.323 0.000 1.088 67 F CA 1.274 59.107 58.000 -0.279 0.000 1.358 67 F CB -0.749 38.227 39.000 -0.039 0.000 1.040 67 F HN 0.081 nan 8.300 nan 0.000 0.505 68 G N -0.170 108.497 108.800 -0.222 0.000 2.440 68 G HA2 -0.207 3.760 3.960 0.011 0.000 0.218 68 G HA3 -0.207 3.760 3.960 0.011 0.000 0.218 68 G C 2.079 176.562 174.900 -0.696 0.000 1.154 68 G CA 0.924 45.638 45.100 -0.644 0.000 0.767 68 G HN 0.504 nan 8.290 nan 0.000 0.552 69 G N 0.304 108.834 108.800 -0.451 0.000 2.514 69 G HA2 -0.263 3.703 3.960 0.011 0.000 0.217 69 G HA3 -0.263 3.703 3.960 0.011 0.000 0.217 69 G C 1.621 176.408 174.900 -0.188 0.000 1.198 69 G CA 1.226 46.132 45.100 -0.323 0.000 0.780 69 G HN 0.401 nan 8.290 nan 0.000 0.565 70 Y N 1.442 121.640 120.300 -0.169 0.000 2.207 70 Y HA 0.015 4.572 4.550 0.012 0.000 0.287 70 Y C 3.119 178.964 175.900 -0.092 0.000 1.156 70 Y CA 0.196 58.231 58.100 -0.108 0.000 1.182 70 Y CB -1.199 37.179 38.460 -0.137 0.000 0.979 70 Y HN 0.284 nan 8.280 nan 0.000 0.521 71 A N -0.138 122.671 122.820 -0.019 0.000 1.898 71 A HA -0.248 4.078 4.320 0.011 0.000 0.216 71 A C 2.313 179.909 177.584 0.020 0.000 1.181 71 A CA 1.677 53.709 52.037 -0.009 0.000 0.620 71 A CB -0.833 18.125 19.000 -0.070 0.000 0.819 71 A HN 0.516 nan 8.150 nan 0.000 0.442 72 Q N -0.049 119.691 119.800 -0.101 0.000 2.096 72 Q HA -0.141 4.205 4.340 0.011 0.000 0.204 72 Q C 1.663 177.697 176.000 0.057 0.000 0.982 72 Q CA 1.793 57.632 55.803 0.060 0.000 0.850 72 Q CB -0.159 28.587 28.738 0.013 0.000 0.901 72 Q HN 0.556 nan 8.270 nan 0.000 0.422 73 S N -0.474 115.246 115.700 0.032 0.000 2.603 73 S HA 0.089 4.566 4.470 0.011 0.000 0.229 73 S C 0.912 175.530 174.600 0.030 0.000 0.972 73 S CA 0.581 58.801 58.200 0.034 0.000 0.935 73 S CB -0.037 63.184 63.200 0.035 0.000 0.769 73 S HN 0.709 nan 8.310 nan 0.000 0.536 74 G N 1.455 110.285 108.800 0.050 0.000 2.249 74 G HA2 -0.258 3.708 3.960 0.011 0.000 0.273 74 G HA3 -0.258 3.708 3.960 0.011 0.000 0.273 74 G C 0.437 175.352 174.900 0.026 0.000 1.036 74 G CA 0.395 45.521 45.100 0.044 0.000 0.824 74 G HN 0.562 nan 8.290 nan 0.000 0.504 75 L N -1.283 119.965 121.223 0.042 0.000 2.592 75 L HA 0.408 4.755 4.340 0.011 0.000 0.227 75 L C 1.087 178.013 176.870 0.093 0.000 1.127 75 L CA 0.244 55.093 54.840 0.015 0.000 0.884 75 L CB 0.035 42.083 42.059 -0.018 0.000 1.065 75 L HN 0.213 nan 8.230 nan 0.000 0.457 76 L N 0.041 121.322 121.223 0.096 0.000 2.365 76 L HA 0.624 4.970 4.340 0.011 0.000 0.273 76 L C 0.099 177.016 176.870 0.077 0.000 1.000 76 L CA -0.660 54.240 54.840 0.100 0.000 0.819 76 L CB 2.042 44.177 42.059 0.126 0.000 1.284 76 L HN -0.114 nan 8.230 nan 0.000 0.418 77 A N 2.161 125.020 122.820 0.066 0.000 2.401 77 A HA 0.203 4.530 4.320 0.011 0.000 0.259 77 A C 0.107 177.726 177.584 0.058 0.000 1.103 77 A CA -0.199 51.870 52.037 0.053 0.000 0.789 77 A CB 0.329 19.356 19.000 0.045 0.000 1.035 77 A HN 0.789 nan 8.150 nan 0.000 0.491 78 E N 1.320 121.548 120.200 0.047 0.000 2.415 78 E HA 0.270 4.627 4.350 0.011 0.000 0.262 78 E C -0.341 176.262 176.600 0.005 0.000 1.038 78 E CA -0.105 56.314 56.400 0.032 0.000 0.921 78 E CB 0.330 30.045 29.700 0.025 0.000 0.950 78 E HN 0.585 nan 8.360 nan 0.000 0.438 79 I N 0.498 121.044 120.570 -0.040 0.000 2.498 79 I HA 0.384 4.560 4.170 0.011 0.000 0.301 79 I C 0.104 176.160 176.117 -0.102 0.000 0.984 79 I CA -0.637 60.607 61.300 -0.093 0.000 1.204 79 I CB 1.975 39.801 38.000 -0.291 0.000 1.362 79 I HN 0.346 nan 8.210 nan 0.000 0.471 80 T N 1.241 115.759 114.554 -0.060 0.000 3.532 80 T HA 0.457 4.813 4.350 0.011 0.000 0.241 80 T C -2.529 172.146 174.700 -0.040 0.000 1.238 80 T CA -1.351 60.718 62.100 -0.051 0.000 1.405 80 T CB -0.283 68.576 68.868 -0.016 0.000 0.971 80 T HN 0.549 nan 8.240 nan 0.000 0.640 81 P HA 0.250 nan 4.420 nan 0.000 0.281 81 P C 0.037 177.337 177.300 0.000 0.000 1.286 81 P CA -0.150 62.945 63.100 -0.008 0.000 0.772 81 P CB 0.835 32.605 31.700 0.116 0.000 0.862 82 D N 3.352 123.776 120.400 0.039 0.000 2.346 82 D HA -0.077 4.569 4.640 0.011 0.000 0.236 82 D C 1.063 177.391 176.300 0.047 0.000 1.259 82 D CA -0.125 53.895 54.000 0.033 0.000 0.898 82 D CB 0.964 41.791 40.800 0.045 0.000 1.178 82 D HN 0.083 nan 8.370 nan 0.000 0.457 83 K N 0.448 120.854 120.400 0.011 0.000 2.103 83 K HA -0.137 4.190 4.320 0.011 0.000 0.207 83 K C 1.919 178.538 176.600 0.031 0.000 1.048 83 K CA 1.438 57.720 56.287 -0.008 0.000 0.930 83 K CB -0.817 31.675 32.500 -0.013 0.000 0.716 83 K HN 0.603 nan 8.250 nan 0.000 0.444 84 A N 0.362 123.221 122.820 0.064 0.000 1.883 84 A HA -0.198 4.128 4.320 0.011 0.000 0.217 84 A C 2.150 179.808 177.584 0.123 0.000 1.186 84 A CA 1.582 53.667 52.037 0.081 0.000 0.624 84 A CB -0.846 18.205 19.000 0.085 0.000 0.822 84 A HN 0.403 nan 8.150 nan 0.000 0.444 85 F N 0.702 120.682 119.950 0.049 0.000 2.186 85 F HA -0.164 4.370 4.527 0.011 0.000 0.299 85 F C 2.496 178.406 175.800 0.183 0.000 1.090 85 F CA 1.944 60.009 58.000 0.107 0.000 1.307 85 F CB -0.203 38.879 39.000 0.136 0.000 1.019 85 F HN 0.299 nan 8.300 nan 0.000 0.489 86 Q N -0.101 119.815 119.800 0.192 0.000 2.226 86 Q HA -0.198 4.148 4.340 0.011 0.000 0.204 86 Q C 1.324 177.456 176.000 0.221 0.000 0.975 86 Q CA 1.465 57.348 55.803 0.133 0.000 0.866 86 Q CB -0.333 28.241 28.738 -0.273 0.000 0.915 86 Q HN 0.543 nan 8.270 nan 0.000 0.440 87 D N 0.584 121.020 120.400 0.061 0.000 2.317 87 D HA -0.052 4.594 4.640 0.011 0.000 0.211 87 D C 1.235 177.501 176.300 -0.056 0.000 0.966 87 D CA 0.617 54.635 54.000 0.029 0.000 0.876 87 D CB 0.088 40.894 40.800 0.010 0.000 0.927 87 D HN 0.219 nan 8.370 nan 0.000 0.519 88 K N -0.127 120.178 120.400 -0.158 0.000 2.439 88 K HA -0.002 4.324 4.320 0.011 0.000 0.197 88 K C 0.206 176.594 176.600 -0.354 0.000 1.041 88 K CA 0.361 56.480 56.287 -0.281 0.000 0.970 88 K CB 0.398 32.630 32.500 -0.448 0.000 0.773 88 K HN 0.010 nan 8.250 nan 0.000 0.479 89 L N -0.378 120.670 121.223 -0.291 0.000 2.354 89 L HA 0.285 4.631 4.340 0.011 0.000 0.264 89 L C -0.571 176.082 176.870 -0.361 0.000 1.008 89 L CA -0.953 53.607 54.840 -0.467 0.000 0.819 89 L CB 0.807 42.469 42.059 -0.663 0.000 1.339 89 L HN -0.104 nan 8.230 nan 0.000 0.420 90 Y N 2.346 122.508 120.300 -0.229 0.000 2.620 90 Y HA 0.051 4.608 4.550 0.012 0.000 0.330 90 Y C -1.330 174.518 175.900 -0.087 0.000 1.186 90 Y CA -1.292 56.748 58.100 -0.100 0.000 1.467 90 Y CB -0.179 38.246 38.460 -0.058 0.000 1.262 90 Y HN 0.520 nan 8.280 nan 0.000 0.550 91 P HA -0.286 nan 4.420 nan 0.000 0.217 91 P C 1.569 179.010 177.300 0.235 0.000 1.158 91 P CA 1.976 65.260 63.100 0.308 0.000 0.887 91 P CB -0.180 31.683 31.700 0.271 0.000 0.792 92 F N -0.145 119.883 119.950 0.129 0.000 2.293 92 F HA -0.120 4.414 4.527 0.012 0.000 0.300 92 F C 1.891 177.696 175.800 0.009 0.000 1.086 92 F CA 1.663 59.699 58.000 0.060 0.000 1.375 92 F CB -2.006 37.004 39.000 0.017 0.000 1.045 92 F HN -0.077 nan 8.300 nan 0.000 0.516 93 T N -3.150 110.832 114.554 -0.955 0.000 2.896 93 T HA -0.168 4.189 4.350 0.011 0.000 0.263 93 T C 1.660 176.092 174.700 -0.446 0.000 1.050 93 T CA 1.025 62.611 62.100 -0.858 0.000 1.140 93 T CB -1.280 67.041 68.868 -0.911 0.000 0.877 93 T HN 0.589 nan 8.240 nan 0.000 0.457 94 W N 2.199 123.378 121.300 -0.202 0.000 2.342 94 W HA -0.037 4.630 4.660 0.010 0.000 0.297 94 W C 2.145 178.616 176.519 -0.080 0.000 1.213 94 W CA 0.444 57.723 57.345 -0.111 0.000 1.251 94 W CB -0.173 29.253 29.460 -0.057 0.000 1.136 94 W HN 0.237 nan 8.180 nan 0.000 0.526 95 D N 0.016 120.515 120.400 0.165 0.000 2.182 95 D HA -0.159 4.487 4.640 0.011 0.000 0.201 95 D C 2.115 178.458 176.300 0.071 0.000 0.986 95 D CA 1.648 55.726 54.000 0.131 0.000 0.847 95 D CB -0.699 40.187 40.800 0.143 0.000 0.942 95 D HN 0.171 nan 8.370 nan 0.000 0.467 96 A N 0.514 123.300 122.820 -0.056 0.000 2.119 96 A HA -0.022 4.304 4.320 0.011 0.000 0.217 96 A C 1.981 179.535 177.584 -0.050 0.000 1.153 96 A CA 1.015 52.936 52.037 -0.193 0.000 0.692 96 A CB -0.063 18.572 19.000 -0.608 0.000 0.799 96 A HN 0.233 nan 8.150 nan 0.000 0.458 97 V N -3.409 116.512 119.914 0.012 0.000 3.176 97 V HA 0.402 4.529 4.120 0.011 0.000 0.332 97 V C 0.338 176.514 176.094 0.137 0.000 1.414 97 V CA -0.323 62.009 62.300 0.054 0.000 1.133 97 V CB -0.700 31.116 31.823 -0.011 0.000 1.088 97 V HN 0.375 nan 8.190 nan 0.000 0.473 98 R N 0.907 121.500 120.500 0.155 0.000 2.265 98 R HA 0.457 4.804 4.340 0.011 0.000 0.319 98 R C -1.595 174.841 176.300 0.228 0.000 1.006 98 R CA -0.720 55.475 56.100 0.159 0.000 0.880 98 R CB 1.057 31.430 30.300 0.123 0.000 1.077 98 R HN 0.484 nan 8.270 nan 0.000 0.454 99 Y N 5.330 125.676 120.300 0.078 0.000 2.426 99 Y HA 0.234 4.790 4.550 0.010 0.000 0.325 99 Y C -0.976 174.959 175.900 0.058 0.000 0.989 99 Y CA -1.015 57.130 58.100 0.076 0.000 1.284 99 Y CB 0.601 39.110 38.460 0.081 0.000 1.104 99 Y HN 0.961 nan 8.280 nan 0.000 0.481 100 N N 4.040 122.576 118.700 -0.274 0.000 2.699 100 N HA -0.180 4.567 4.740 0.011 0.000 0.257 100 N C 0.780 176.234 175.510 -0.093 0.000 1.077 100 N CA 0.704 53.607 53.050 -0.245 0.000 0.702 100 N CB -0.940 37.310 38.487 -0.395 0.000 0.886 100 N HN 1.232 nan 8.380 nan 0.000 0.549 101 G N 0.043 108.823 108.800 -0.034 0.000 2.212 101 G HA2 -0.393 3.573 3.960 0.011 0.000 0.267 101 G HA3 -0.393 3.573 3.960 0.011 0.000 0.267 101 G C -0.043 174.852 174.900 -0.009 0.000 1.002 101 G CA 1.328 46.420 45.100 -0.014 0.000 0.729 101 G HN 0.873 nan 8.290 nan 0.000 0.517 102 K N -0.505 119.902 120.400 0.013 0.000 2.482 102 K HA 0.735 5.062 4.320 0.011 0.000 0.251 102 K C 0.033 176.661 176.600 0.048 0.000 0.936 102 K CA -1.388 54.909 56.287 0.017 0.000 0.791 102 K CB 1.822 34.333 32.500 0.019 0.000 1.213 102 K HN 0.063 nan 8.250 nan 0.000 0.428 103 L N 4.582 125.806 121.223 0.002 0.000 2.453 103 L HA 0.212 4.559 4.340 0.011 0.000 0.272 103 L C 1.090 177.978 176.870 0.031 0.000 1.182 103 L CA -0.214 54.634 54.840 0.013 0.000 0.858 103 L CB 0.286 42.295 42.059 -0.082 0.000 1.120 103 L HN 0.854 nan 8.230 nan 0.000 0.474 104 I N -0.818 119.799 120.570 0.077 0.000 4.526 104 I HA 0.579 4.756 4.170 0.011 0.000 0.330 104 I C 0.434 176.629 176.117 0.130 0.000 1.323 104 I CA -0.137 61.236 61.300 0.122 0.000 1.218 104 I CB 0.741 38.865 38.000 0.207 0.000 1.233 104 I HN 0.506 nan 8.210 nan 0.000 0.430 105 A N 0.123 122.963 122.820 0.032 0.000 2.610 105 A HA 0.712 5.038 4.320 0.011 0.000 0.291 105 A C -2.006 175.516 177.584 -0.103 0.000 1.086 105 A CA -0.432 51.586 52.037 -0.032 0.000 0.677 105 A CB 0.622 19.507 19.000 -0.193 0.000 1.278 105 A HN 0.161 nan 8.150 nan 0.000 0.414 106 Y N 0.781 121.072 120.300 -0.014 0.000 2.313 106 Y HA 0.457 5.014 4.550 0.011 0.000 0.332 106 Y C -2.127 173.642 175.900 -0.218 0.000 1.071 106 Y CA -1.749 56.340 58.100 -0.018 0.000 1.169 106 Y CB 1.007 39.478 38.460 0.018 0.000 1.192 106 Y HN 0.374 nan 8.280 nan 0.000 0.487 107 P HA 0.146 nan 4.420 nan 0.000 0.285 107 P C -0.135 177.034 177.300 -0.218 0.000 1.259 107 P CA -0.075 62.839 63.100 -0.310 0.000 0.794 107 P CB 1.304 32.690 31.700 -0.523 0.000 0.940 108 I N 1.094 121.581 120.570 -0.137 0.000 3.132 108 I HA 0.379 4.556 4.170 0.011 0.000 0.255 108 I C 0.943 177.002 176.117 -0.098 0.000 1.118 108 I CA 0.341 61.599 61.300 -0.069 0.000 1.463 108 I CB -1.188 36.853 38.000 0.068 0.000 1.356 108 I HN 0.306 nan 8.210 nan 0.000 0.463 109 A N 0.493 123.271 122.820 -0.070 0.000 2.594 109 A HA 0.611 4.938 4.320 0.011 0.000 0.295 109 A C -1.302 176.279 177.584 -0.006 0.000 1.071 109 A CA -0.421 51.591 52.037 -0.041 0.000 0.685 109 A CB 1.910 20.896 19.000 -0.024 0.000 1.285 109 A HN -0.067 nan 8.150 nan 0.000 0.405 110 V N 1.587 121.527 119.914 0.044 0.000 2.347 110 V HA 0.719 4.846 4.120 0.011 0.000 0.280 110 V C -0.660 175.512 176.094 0.130 0.000 1.021 110 V CA -0.126 62.237 62.300 0.105 0.000 0.847 110 V CB 0.930 32.872 31.823 0.198 0.000 0.990 110 V HN 0.944 nan 8.190 nan 0.000 0.444 111 E N 6.074 126.370 120.200 0.161 0.000 2.210 111 E HA 0.868 5.224 4.350 0.011 0.000 0.266 111 E C -0.724 176.016 176.600 0.234 0.000 0.883 111 E CA -0.832 55.679 56.400 0.185 0.000 0.761 111 E CB 2.173 32.054 29.700 0.300 0.000 1.156 111 E HN 0.943 nan 8.360 nan 0.000 0.412 112 A N 3.416 126.326 122.820 0.151 0.000 2.486 112 A HA 0.572 4.898 4.320 0.011 0.000 0.300 112 A C -0.445 177.144 177.584 0.010 0.000 1.048 112 A CA -1.094 51.027 52.037 0.140 0.000 0.696 112 A CB 0.989 20.065 19.000 0.128 0.000 1.278 112 A HN 0.654 nan 8.150 nan 0.000 0.405 113 L N -0.256 120.935 121.223 -0.052 0.000 2.456 113 L HA 0.812 5.159 4.340 0.011 0.000 0.257 113 L C -0.099 176.733 176.870 -0.064 0.000 1.162 113 L CA -0.226 54.537 54.840 -0.129 0.000 0.808 113 L CB 0.691 42.656 42.059 -0.157 0.000 1.136 113 L HN 0.562 nan 8.230 nan 0.000 0.466 114 S N 0.666 116.333 115.700 -0.054 0.000 2.704 114 S HA 0.609 5.085 4.470 0.011 0.000 0.296 114 S C -0.752 173.800 174.600 -0.079 0.000 1.138 114 S CA -0.655 57.529 58.200 -0.027 0.000 0.875 114 S CB 2.094 65.329 63.200 0.058 0.000 1.151 114 S HN 0.601 nan 8.310 nan 0.000 0.500 115 L N 2.035 123.196 121.223 -0.104 0.000 2.313 115 L HA 0.516 4.863 4.340 0.011 0.000 0.282 115 L C -1.152 175.667 176.870 -0.085 0.000 1.092 115 L CA 0.285 55.029 54.840 -0.161 0.000 0.831 115 L CB -0.313 41.605 42.059 -0.236 0.000 1.159 115 L HN 0.545 nan 8.230 nan 0.000 0.442 116 I N 6.616 127.120 120.570 -0.110 0.000 2.307 116 I HA 0.181 4.357 4.170 0.011 0.000 0.287 116 I C -0.129 176.045 176.117 0.095 0.000 1.054 116 I CA -0.637 60.643 61.300 -0.033 0.000 1.218 116 I CB 0.105 37.959 38.000 -0.243 0.000 1.398 116 I HN 0.576 nan 8.210 nan 0.000 0.475 117 Y N 4.804 125.138 120.300 0.057 0.000 2.585 117 Y HA -0.275 4.282 4.550 0.013 0.000 0.354 117 Y C 0.989 177.052 175.900 0.272 0.000 1.261 117 Y CA 1.033 59.201 58.100 0.114 0.000 1.463 117 Y CB 0.175 38.696 38.460 0.101 0.000 1.326 117 Y HN 0.586 nan 8.280 nan 0.000 0.700 118 N N 0.423 119.377 118.700 0.422 0.000 2.653 118 N HA 0.189 4.936 4.740 0.011 0.000 0.261 118 N C -1.648 173.978 175.510 0.192 0.000 1.216 118 N CA -0.583 52.631 53.050 0.274 0.000 0.784 118 N CB 0.330 38.877 38.487 0.101 0.000 1.327 118 N HN 0.379 nan 8.380 nan 0.000 0.539 119 K N 1.538 122.033 120.400 0.159 0.000 2.344 119 K HA 0.035 4.361 4.320 0.011 0.000 0.260 119 K C -0.015 176.601 176.600 0.026 0.000 0.988 119 K CA 0.114 56.445 56.287 0.073 0.000 0.909 119 K CB 0.379 32.836 32.500 -0.071 0.000 0.968 119 K HN 0.528 nan 8.250 nan 0.000 0.505 120 D N -1.325 119.083 120.400 0.013 0.000 2.235 120 D HA -0.210 4.437 4.640 0.011 0.000 0.173 120 D C 0.836 177.138 176.300 0.004 0.000 1.522 120 D CA 1.339 55.337 54.000 -0.003 0.000 1.559 120 D CB -0.620 40.167 40.800 -0.021 0.000 1.362 120 D HN 0.298 nan 8.370 nan 0.000 0.511 121 L N -0.645 120.588 121.223 0.016 0.000 2.262 121 L HA 0.298 4.644 4.340 0.011 0.000 0.197 121 L C 0.979 177.868 176.870 0.031 0.000 1.073 121 L CA 0.663 55.512 54.840 0.015 0.000 0.800 121 L CB -0.239 41.823 42.059 0.005 0.000 0.987 121 L HN 0.168 nan 8.230 nan 0.000 0.470 122 L N 1.720 122.980 121.223 0.061 0.000 2.417 122 L HA 0.384 4.731 4.340 0.011 0.000 0.259 122 L C -1.828 175.107 176.870 0.107 0.000 1.023 122 L CA -1.177 53.697 54.840 0.057 0.000 0.901 122 L CB 1.382 43.461 42.059 0.032 0.000 1.227 122 L HN -0.185 nan 8.230 nan 0.000 0.454 123 P HA -0.013 nan 4.420 nan 0.000 0.220 123 P C -0.455 176.927 177.300 0.137 0.000 1.152 123 P CA 0.810 63.980 63.100 0.118 0.000 0.812 123 P CB 0.247 31.982 31.700 0.057 0.000 0.792 124 N N 1.318 120.047 118.700 0.048 0.000 2.564 124 N HA 0.241 4.988 4.740 0.011 0.000 0.248 124 N C -2.526 172.929 175.510 -0.092 0.000 0.986 124 N CA -1.526 51.522 53.050 -0.004 0.000 0.921 124 N CB 1.042 39.525 38.487 -0.006 0.000 1.136 124 N HN 0.175 nan 8.380 nan 0.000 0.509 125 P HA 0.139 nan 4.420 nan 0.000 0.268 125 P C -2.520 174.649 177.300 -0.219 0.000 1.205 125 P CA -0.806 62.090 63.100 -0.339 0.000 0.771 125 P CB -0.119 31.181 31.700 -0.666 0.000 0.858 126 P HA 0.031 nan 4.420 nan 0.000 0.263 126 P C 0.762 177.969 177.300 -0.155 0.000 1.195 126 P CA 0.061 63.074 63.100 -0.145 0.000 0.762 126 P CB 0.683 32.294 31.700 -0.148 0.000 0.799 127 K N 0.994 121.335 120.400 -0.099 0.000 2.097 127 K HA -0.012 4.315 4.320 0.011 0.000 0.205 127 K C 1.318 177.883 176.600 -0.059 0.000 1.050 127 K CA 1.334 57.575 56.287 -0.078 0.000 0.938 127 K CB -0.516 31.959 32.500 -0.043 0.000 0.718 127 K HN 0.659 nan 8.250 nan 0.000 0.442 128 T N -3.936 110.604 114.554 -0.023 0.000 2.950 128 T HA 0.268 4.625 4.350 0.011 0.000 0.288 128 T C 0.835 175.580 174.700 0.075 0.000 1.035 128 T CA -0.885 61.252 62.100 0.061 0.000 1.028 128 T CB 1.151 70.089 68.868 0.116 0.000 1.109 128 T HN 0.183 nan 8.240 nan 0.000 0.514 129 W N 0.943 122.317 121.300 0.122 0.000 2.381 129 W HA -0.015 4.654 4.660 0.015 0.000 0.321 129 W C 2.637 179.315 176.519 0.265 0.000 1.196 129 W CA 1.443 58.873 57.345 0.142 0.000 1.304 129 W CB -0.051 29.552 29.460 0.238 0.000 1.166 129 W HN 0.871 nan 8.180 nan 0.000 0.473 130 E N 1.171 121.815 120.200 0.741 0.000 2.394 130 E HA -0.282 4.074 4.350 0.011 0.000 0.202 130 E C 1.306 178.122 176.600 0.359 0.000 1.029 130 E CA 1.794 58.570 56.400 0.627 0.000 0.855 130 E CB -1.171 28.713 29.700 0.306 0.000 0.770 130 E HN 0.688 nan 8.360 nan 0.000 0.527 131 E N 0.745 121.086 120.200 0.235 0.000 2.489 131 E HA -0.025 4.332 4.350 0.011 0.000 0.193 131 E C 1.702 178.349 176.600 0.077 0.000 1.057 131 E CA -0.106 56.365 56.400 0.119 0.000 0.866 131 E CB -0.038 29.698 29.700 0.060 0.000 0.916 131 E HN 0.089 nan 8.360 nan 0.000 0.500 132 I N 2.665 123.299 120.570 0.107 0.000 2.179 132 I HA -0.154 4.022 4.170 0.011 0.000 0.242 132 I C -0.356 175.711 176.117 -0.084 0.000 1.088 132 I CA 0.877 62.179 61.300 0.004 0.000 1.357 132 I CB -2.317 35.685 38.000 0.004 0.000 1.051 132 I HN 0.147 nan 8.210 nan 0.000 0.409 133 P HA -0.129 nan 4.420 nan 0.000 0.216 133 P C 1.120 178.332 177.300 -0.147 0.000 1.150 133 P CA 1.754 64.660 63.100 -0.323 0.000 0.837 133 P CB -0.017 31.708 31.700 0.041 0.000 0.786 134 A N -1.281 121.531 122.820 -0.013 0.000 2.302 134 A HA 0.107 4.434 4.320 0.011 0.000 0.219 134 A C 1.819 179.404 177.584 0.002 0.000 1.243 134 A CA 0.305 52.353 52.037 0.019 0.000 0.856 134 A CB -0.856 18.167 19.000 0.037 0.000 0.893 134 A HN 0.089 nan 8.150 nan 0.000 0.491 135 L N -1.279 119.926 121.223 -0.030 0.000 2.547 135 L HA 0.118 4.465 4.340 0.011 0.000 0.218 135 L C 1.674 178.534 176.870 -0.017 0.000 1.048 135 L CA 1.530 56.356 54.840 -0.023 0.000 0.859 135 L CB -0.471 41.565 42.059 -0.037 0.000 1.128 135 L HN 0.508 nan 8.230 nan 0.000 0.483 136 D N 0.140 120.510 120.400 -0.049 0.000 2.178 136 D HA -0.239 4.408 4.640 0.011 0.000 0.202 136 D C 1.823 178.172 176.300 0.082 0.000 0.974 136 D CA 0.884 54.892 54.000 0.013 0.000 0.841 136 D CB 0.516 41.317 40.800 0.001 0.000 0.953 136 D HN 0.194 nan 8.370 nan 0.000 0.478 137 K N 0.553 121.007 120.400 0.089 0.000 2.296 137 K HA -0.055 4.272 4.320 0.011 0.000 0.200 137 K C 1.979 178.618 176.600 0.064 0.000 1.048 137 K CA 0.384 56.740 56.287 0.115 0.000 0.966 137 K CB 0.182 32.773 32.500 0.152 0.000 0.754 137 K HN 0.056 nan 8.250 nan 0.000 0.466 138 E N -0.085 120.140 120.200 0.041 0.000 2.285 138 E HA -0.078 4.279 4.350 0.011 0.000 0.194 138 E C -0.569 176.047 176.600 0.026 0.000 0.997 138 E CA 0.555 56.972 56.400 0.029 0.000 0.845 138 E CB 0.395 30.105 29.700 0.018 0.000 0.782 138 E HN 0.078 nan 8.360 nan 0.000 0.491 139 L N 1.639 122.880 121.223 0.030 0.000 2.457 139 L HA 0.264 4.611 4.340 0.011 0.000 0.252 139 L C -1.563 175.328 176.870 0.035 0.000 1.132 139 L CA -0.321 54.535 54.840 0.026 0.000 0.938 139 L CB 1.341 43.411 42.059 0.019 0.000 1.246 139 L HN -0.103 nan 8.230 nan 0.000 0.476 140 K N 0.782 121.202 120.400 0.034 0.000 2.616 140 K HA 0.867 5.194 4.320 0.011 0.000 0.255 140 K C -0.305 176.310 176.600 0.025 0.000 0.995 140 K CA -0.186 56.122 56.287 0.035 0.000 0.860 140 K CB 1.724 34.256 32.500 0.053 0.000 1.264 140 K HN 0.096 nan 8.250 nan 0.000 0.451 141 A N 1.210 124.040 122.820 0.018 0.000 2.442 141 A HA 0.201 4.527 4.320 0.011 0.000 0.158 141 A C 0.518 178.107 177.584 0.008 0.000 1.759 141 A CA -0.028 52.016 52.037 0.012 0.000 1.304 141 A CB 0.112 19.118 19.000 0.010 0.000 1.570 141 A HN 0.366 nan 8.150 nan 0.000 0.440 142 K N -0.066 120.339 120.400 0.007 0.000 3.862 142 K HA 0.508 4.835 4.320 0.011 0.000 0.243 142 K C 0.844 177.448 176.600 0.007 0.000 1.020 142 K CA 0.486 56.776 56.287 0.004 0.000 1.799 142 K CB -0.450 32.050 32.500 -0.000 0.000 2.987 142 K HN 0.191 nan 8.250 nan 0.000 0.818 143 G N 1.931 110.734 108.800 0.005 0.000 4.178 143 G HA2 0.156 4.123 3.960 0.011 0.000 0.287 143 G HA3 0.156 4.123 3.960 0.011 0.000 0.287 143 G C -0.159 174.747 174.900 0.011 0.000 1.293 143 G CA -0.139 44.966 45.100 0.008 0.000 1.393 143 G HN 0.251 nan 8.290 nan 0.000 0.623 144 K N 1.283 121.692 120.400 0.015 0.000 2.968 144 K HA 0.096 4.422 4.320 0.011 0.000 0.249 144 K C 1.201 177.817 176.600 0.027 0.000 1.062 144 K CA -0.231 56.065 56.287 0.014 0.000 1.215 144 K CB 0.089 32.596 32.500 0.013 0.000 1.097 144 K HN 0.472 nan 8.250 nan 0.000 0.462 145 S N -0.896 114.825 115.700 0.035 0.000 2.585 145 S HA 0.244 4.720 4.470 0.011 0.000 0.273 145 S C 1.226 175.858 174.600 0.053 0.000 1.339 145 S CA -0.384 57.848 58.200 0.053 0.000 1.028 145 S CB 1.733 64.968 63.200 0.058 0.000 0.906 145 S HN 0.250 nan 8.310 nan 0.000 0.528 146 A N 2.090 124.941 122.820 0.052 0.000 1.911 146 A HA 0.449 4.776 4.320 0.011 0.000 0.212 146 A C 0.867 178.485 177.584 0.057 0.000 1.189 146 A CA 0.669 52.728 52.037 0.038 0.000 0.639 146 A CB -0.560 18.440 19.000 -0.001 0.000 0.839 146 A HN 1.249 nan 8.150 nan 0.000 0.449 147 L N -3.245 118.020 121.223 0.070 0.000 2.424 147 L HA 0.817 5.163 4.340 0.011 0.000 0.258 147 L C -1.489 175.446 176.870 0.108 0.000 0.995 147 L CA -0.933 53.971 54.840 0.106 0.000 0.821 147 L CB 2.019 44.142 42.059 0.107 0.000 1.383 147 L HN 0.135 nan 8.230 nan 0.000 0.410 148 M N 4.606 124.274 119.600 0.113 0.000 2.164 148 M HA 0.433 4.920 4.480 0.011 0.000 0.260 148 M C -1.456 174.866 176.300 0.038 0.000 0.974 148 M CA -0.256 55.054 55.300 0.017 0.000 1.020 148 M CB 1.746 34.349 32.600 0.006 0.000 1.903 148 M HN 0.673 nan 8.290 nan 0.000 0.469 149 F N 0.110 120.001 119.950 -0.099 0.000 2.618 149 F HA 0.690 5.223 4.527 0.010 0.000 0.332 149 F C 0.003 175.673 175.800 -0.217 0.000 1.061 149 F CA -1.319 56.567 58.000 -0.189 0.000 0.974 149 F CB 0.694 39.624 39.000 -0.117 0.000 1.310 149 F HN 0.406 nan 8.300 nan 0.000 0.491 150 N N 1.616 120.142 118.700 -0.290 0.000 2.429 150 N HA 0.055 4.802 4.740 0.011 0.000 0.271 150 N C -0.027 175.418 175.510 -0.110 0.000 1.272 150 N CA 0.191 53.052 53.050 -0.315 0.000 0.921 150 N CB 0.381 38.520 38.487 -0.581 0.000 1.128 150 N HN 0.819 nan 8.380 nan 0.000 0.481 151 L N 2.261 123.394 121.223 -0.150 0.000 2.640 151 L HA 0.138 4.485 4.340 0.011 0.000 0.230 151 L C 1.262 178.154 176.870 0.038 0.000 1.123 151 L CA 0.026 54.815 54.840 -0.085 0.000 0.900 151 L CB 0.162 42.097 42.059 -0.207 0.000 1.146 151 L HN 0.454 nan 8.230 nan 0.000 0.484 152 Q N -0.100 119.742 119.800 0.070 0.000 2.339 152 Q HA 0.106 4.453 4.340 0.011 0.000 0.205 152 Q C 0.227 176.330 176.000 0.173 0.000 0.925 152 Q CA 0.783 56.644 55.803 0.097 0.000 0.898 152 Q CB 0.522 29.306 28.738 0.076 0.000 1.013 152 Q HN 0.144 nan 8.270 nan 0.000 0.504 153 E N 0.184 120.565 120.200 0.301 0.000 2.158 153 E HA 0.178 4.535 4.350 0.011 0.000 0.271 153 E C -1.917 174.965 176.600 0.469 0.000 0.911 153 E CA -2.108 54.527 56.400 0.392 0.000 0.767 153 E CB 1.557 31.584 29.700 0.545 0.000 1.120 153 E HN -0.024 nan 8.360 nan 0.000 0.405 154 P HA -0.165 nan 4.420 nan 0.000 0.223 154 P C 1.314 178.966 177.300 0.587 0.000 1.151 154 P CA 0.748 64.118 63.100 0.450 0.000 0.787 154 P CB 0.154 32.126 31.700 0.453 0.000 0.788 155 Y N 0.707 121.129 120.300 0.203 0.000 2.181 155 Y HA -0.227 4.329 4.550 0.011 0.000 0.284 155 Y C 1.906 177.864 175.900 0.097 0.000 1.179 155 Y CA 1.374 59.488 58.100 0.023 0.000 1.179 155 Y CB -1.215 36.952 38.460 -0.489 0.000 0.973 155 Y HN -0.168 nan 8.280 nan 0.000 0.519 156 F N -1.152 118.978 119.950 0.300 0.000 2.317 156 F HA -0.033 4.500 4.527 0.010 0.000 0.293 156 F C 2.631 178.568 175.800 0.228 0.000 1.085 156 F CA 1.334 59.443 58.000 0.182 0.000 1.390 156 F CB -1.069 38.148 39.000 0.361 0.000 1.077 156 F HN 0.014 nan 8.300 nan 0.000 0.517 157 T N -2.092 112.795 114.554 0.556 0.000 2.951 157 T HA -0.218 4.139 4.350 0.011 0.000 0.268 157 T C 1.904 176.761 174.700 0.262 0.000 1.073 157 T CA 0.613 62.970 62.100 0.429 0.000 1.134 157 T CB -0.831 68.257 68.868 0.366 0.000 0.884 157 T HN 0.547 nan 8.240 nan 0.000 0.479 158 W N 2.931 124.339 121.300 0.179 0.000 2.338 158 W HA -0.043 4.630 4.660 0.022 0.000 0.304 158 W C -1.668 174.868 176.519 0.029 0.000 1.212 158 W CA 1.035 58.466 57.345 0.143 0.000 1.264 158 W CB -1.250 28.404 29.460 0.325 0.000 1.142 158 W HN 0.290 nan 8.180 nan 0.000 0.512 159 P HA -0.234 nan 4.420 nan 0.000 0.218 159 P C 2.084 179.255 177.300 -0.215 0.000 1.146 159 P CA 1.768 64.808 63.100 -0.100 0.000 0.820 159 P CB -0.489 31.229 31.700 0.030 0.000 0.778 160 L N -1.409 119.637 121.223 -0.294 0.000 2.049 160 L HA -0.094 4.252 4.340 0.011 0.000 0.203 160 L C 2.247 178.792 176.870 -0.541 0.000 1.074 160 L CA 1.437 55.944 54.840 -0.555 0.000 0.749 160 L CB -0.573 41.001 42.059 -0.809 0.000 0.907 160 L HN -0.108 nan 8.230 nan 0.000 0.439 161 I N 0.110 120.363 120.570 -0.527 0.000 2.335 161 I HA -0.278 3.899 4.170 0.011 0.000 0.251 161 I C 2.554 178.270 176.117 -0.667 0.000 1.129 161 I CA 1.288 62.263 61.300 -0.541 0.000 1.402 161 I CB -0.315 37.401 38.000 -0.474 0.000 1.069 161 I HN 0.260 nan 8.210 nan 0.000 0.424 162 A N 0.146 122.416 122.820 -0.916 0.000 2.072 162 A HA 0.152 4.478 4.320 0.011 0.000 0.216 162 A C 2.483 179.900 177.584 -0.279 0.000 1.156 162 A CA 0.995 52.595 52.037 -0.728 0.000 0.701 162 A CB -0.543 17.910 19.000 -0.911 0.000 0.816 162 A HN 0.367 nan 8.150 nan 0.000 0.458 163 A N -0.147 122.563 122.820 -0.184 0.000 1.978 163 A HA -0.162 4.164 4.320 0.011 0.000 0.220 163 A C 1.572 179.192 177.584 0.059 0.000 1.170 163 A CA 1.992 54.033 52.037 0.007 0.000 0.636 163 A CB -0.306 18.776 19.000 0.137 0.000 0.810 163 A HN 0.441 nan 8.150 nan 0.000 0.448 164 D N -3.037 117.409 120.400 0.075 0.000 2.538 164 D HA 0.382 5.029 4.640 0.011 0.000 0.231 164 D C 0.744 177.060 176.300 0.027 0.000 1.229 164 D CA 0.810 54.841 54.000 0.050 0.000 0.828 164 D CB 0.001 40.851 40.800 0.084 0.000 1.035 164 D HN 0.424 nan 8.370 nan 0.000 0.495 165 G N -0.943 107.870 108.800 0.022 0.000 2.273 165 G HA2 -0.057 3.909 3.960 0.011 0.000 0.162 165 G HA3 -0.057 3.909 3.960 0.011 0.000 0.162 165 G C 0.678 175.641 174.900 0.104 0.000 1.006 165 G CA -0.309 44.839 45.100 0.080 0.000 0.704 165 G HN 0.526 nan 8.290 nan 0.000 0.487 166 G N 0.333 109.102 108.800 -0.051 0.000 2.442 166 G HA2 0.690 4.657 3.960 0.011 0.000 0.249 166 G HA3 0.690 4.657 3.960 0.011 0.000 0.249 166 G C -0.315 174.605 174.900 0.034 0.000 1.263 166 G CA 0.406 45.408 45.100 -0.163 0.000 0.846 166 G HN 1.483 nan 8.290 nan 0.000 0.555 167 Y N -1.360 119.046 120.300 0.176 0.000 2.638 167 Y HA 0.728 5.269 4.550 -0.015 0.000 0.335 167 Y C 0.559 176.650 175.900 0.317 0.000 1.155 167 Y CA -0.854 57.447 58.100 0.333 0.000 1.046 167 Y CB 0.678 39.239 38.460 0.168 0.000 1.303 167 Y HN 0.692 nan 8.280 nan 0.000 0.460 168 A N 1.327 124.268 122.820 0.202 0.000 2.172 168 A HA 0.409 4.735 4.320 0.011 0.000 0.215 168 A C -0.461 176.844 177.584 -0.465 0.000 1.610 168 A CA 0.726 52.405 52.037 -0.596 0.000 0.606 168 A CB -0.521 17.701 19.000 -1.297 0.000 1.182 168 A HN 0.557 nan 8.150 nan 0.000 0.499 169 F N -0.271 119.780 119.950 0.167 0.000 2.458 169 F HA 0.543 5.079 4.527 0.015 0.000 0.336 169 F C 0.141 176.209 175.800 0.448 0.000 1.114 169 F CA -0.998 57.178 58.000 0.294 0.000 0.987 169 F CB 1.465 40.566 39.000 0.169 0.000 1.130 169 F HN 0.121 nan 8.300 nan 0.000 0.458 170 K N 1.986 122.698 120.400 0.520 0.000 2.451 170 K HA 0.013 4.339 4.320 0.011 0.000 0.280 170 K C -1.237 175.508 176.600 0.242 0.000 1.020 170 K CA 0.091 56.501 56.287 0.205 0.000 1.008 170 K CB 0.099 32.651 32.500 0.087 0.000 0.917 170 K HN 0.565 nan 8.250 nan 0.000 0.478 171 Y N 3.568 123.843 120.300 -0.042 0.000 2.595 171 Y HA 0.248 4.802 4.550 0.007 0.000 0.347 171 Y C -0.890 174.912 175.900 -0.163 0.000 1.025 171 Y CA -0.595 57.361 58.100 -0.240 0.000 1.295 171 Y CB 0.417 38.650 38.460 -0.380 0.000 1.147 171 Y HN 0.629 nan 8.280 nan 0.000 0.515 172 E N 3.900 123.842 120.200 -0.429 0.000 2.216 172 E HA 0.335 4.691 4.350 0.011 0.000 0.260 172 E C -0.694 175.676 176.600 -0.384 0.000 0.880 172 E CA -0.489 55.721 56.400 -0.317 0.000 0.765 172 E CB 0.361 29.980 29.700 -0.135 0.000 1.174 172 E HN 0.676 nan 8.360 nan 0.000 0.417 173 N N 3.409 121.894 118.700 -0.358 0.000 2.783 173 N HA -0.223 4.523 4.740 0.011 0.000 0.247 173 N C 0.632 175.944 175.510 -0.330 0.000 1.089 173 N CA 0.466 53.355 53.050 -0.268 0.000 0.690 173 N CB -1.188 37.203 38.487 -0.160 0.000 0.991 173 N HN 0.863 nan 8.380 nan 0.000 0.552 174 G N -0.506 107.959 108.800 -0.558 0.000 2.196 174 G HA2 -0.416 3.551 3.960 0.011 0.000 0.268 174 G HA3 -0.416 3.551 3.960 0.011 0.000 0.268 174 G C -0.003 174.726 174.900 -0.285 0.000 0.975 174 G CA 1.328 46.185 45.100 -0.405 0.000 0.648 174 G HN 0.896 nan 8.290 nan 0.000 0.538 175 K N -1.091 119.072 120.400 -0.395 0.000 2.464 175 K HA 0.671 4.997 4.320 0.011 0.000 0.253 175 K C -0.573 175.973 176.600 -0.089 0.000 0.933 175 K CA -1.373 54.868 56.287 -0.077 0.000 0.801 175 K CB 1.419 33.920 32.500 0.000 0.000 1.271 175 K HN 0.020 nan 8.250 nan 0.000 0.430 176 Y N 1.180 121.616 120.300 0.226 0.000 2.425 176 Y HA 0.049 4.604 4.550 0.008 0.000 0.331 176 Y C 0.314 176.268 175.900 0.091 0.000 1.157 176 Y CA 0.190 58.431 58.100 0.235 0.000 1.372 176 Y CB 0.719 39.316 38.460 0.228 0.000 1.253 176 Y HN 0.640 nan 8.280 nan 0.000 0.536 177 D N 4.312 124.867 120.400 0.258 0.000 2.412 177 D HA 0.124 4.770 4.640 0.011 0.000 0.224 177 D C 0.742 177.168 176.300 0.210 0.000 1.093 177 D CA -0.366 53.735 54.000 0.167 0.000 0.850 177 D CB 0.566 41.444 40.800 0.129 0.000 1.046 177 D HN 0.606 nan 8.370 nan 0.000 0.507 178 I N 1.063 121.679 120.570 0.076 0.000 3.010 178 I HA -0.111 4.066 4.170 0.011 0.000 0.271 178 I C 1.556 177.792 176.117 0.199 0.000 1.293 178 I CA 0.654 61.977 61.300 0.039 0.000 1.452 178 I CB -0.114 37.811 38.000 -0.126 0.000 1.082 178 I HN 0.007 nan 8.210 nan 0.000 0.484 179 K N 0.405 120.910 120.400 0.176 0.000 2.356 179 K HA 0.097 4.423 4.320 0.011 0.000 0.195 179 K C 0.155 176.874 176.600 0.198 0.000 1.037 179 K CA 0.328 56.713 56.287 0.162 0.000 1.014 179 K CB 0.002 32.569 32.500 0.111 0.000 0.815 179 K HN 0.283 nan 8.250 nan 0.000 0.507 180 D N 1.694 122.247 120.400 0.255 0.000 2.479 180 D HA 0.131 4.777 4.640 0.011 0.000 0.218 180 D C -1.123 175.390 176.300 0.355 0.000 1.131 180 D CA -0.285 53.885 54.000 0.282 0.000 0.916 180 D CB 0.547 41.510 40.800 0.271 0.000 1.022 180 D HN -0.287 nan 8.370 nan 0.000 0.515 181 V N 2.359 122.401 119.914 0.212 0.000 2.398 181 V HA 0.609 4.736 4.120 0.011 0.000 0.286 181 V C 1.177 177.168 176.094 -0.171 0.000 1.026 181 V CA -0.868 61.455 62.300 0.038 0.000 0.868 181 V CB 1.898 33.735 31.823 0.023 0.000 0.982 181 V HN 0.565 nan 8.190 nan 0.000 0.443 182 G N 2.449 110.870 108.800 -0.632 0.000 4.637 182 G HA2 0.378 4.345 3.960 0.011 0.000 0.308 182 G HA3 0.378 4.345 3.960 0.011 0.000 0.308 182 G C 0.532 175.149 174.900 -0.471 0.000 1.377 182 G CA 0.355 44.824 45.100 -1.051 0.000 1.176 182 G HN 0.858 nan 8.290 nan 0.000 0.601 183 V N -3.441 116.371 119.914 -0.170 0.000 3.578 183 V HA 0.263 4.389 4.120 0.011 0.000 0.290 183 V C 1.045 177.121 176.094 -0.029 0.000 1.376 183 V CA 0.731 63.027 62.300 -0.006 0.000 1.083 183 V CB 0.867 32.756 31.823 0.109 0.000 0.911 183 V HN 0.144 nan 8.190 nan 0.000 0.433 184 D N 1.832 122.198 120.400 -0.056 0.000 2.379 184 D HA 0.103 4.750 4.640 0.011 0.000 0.208 184 D C 0.739 177.021 176.300 -0.030 0.000 1.065 184 D CA 0.238 54.221 54.000 -0.028 0.000 0.848 184 D CB 0.023 40.814 40.800 -0.014 0.000 0.949 184 D HN 0.824 nan 8.370 nan 0.000 0.509 185 N N -0.628 118.040 118.700 -0.054 0.000 2.445 185 N HA 0.268 5.015 4.740 0.011 0.000 0.264 185 N C 1.228 176.730 175.510 -0.012 0.000 1.227 185 N CA 0.167 53.200 53.050 -0.028 0.000 0.963 185 N CB 0.782 39.254 38.487 -0.025 0.000 1.188 185 N HN -0.155 nan 8.380 nan 0.000 0.491 186 A N 1.014 123.837 122.820 0.005 0.000 1.929 186 A HA -0.231 4.095 4.320 0.011 0.000 0.221 186 A C 2.028 179.620 177.584 0.013 0.000 1.211 186 A CA 2.505 54.548 52.037 0.009 0.000 0.657 186 A CB -1.925 17.082 19.000 0.013 0.000 0.827 186 A HN 0.867 nan 8.150 nan 0.000 0.462 187 G N -1.282 107.525 108.800 0.012 0.000 2.414 187 G HA2 0.065 4.031 3.960 0.011 0.000 0.215 187 G HA3 0.065 4.031 3.960 0.011 0.000 0.215 187 G C 1.824 176.720 174.900 -0.007 0.000 1.188 187 G CA 1.544 46.657 45.100 0.020 0.000 0.783 187 G HN 0.957 nan 8.290 nan 0.000 0.537 188 A N 0.907 123.688 122.820 -0.065 0.000 1.892 188 A HA -0.118 4.208 4.320 0.011 0.000 0.218 188 A C 2.226 179.767 177.584 -0.072 0.000 1.188 188 A CA 2.418 54.385 52.037 -0.117 0.000 0.631 188 A CB -0.546 18.389 19.000 -0.108 0.000 0.822 188 A HN 0.386 nan 8.150 nan 0.000 0.447 189 K N -0.448 119.932 120.400 -0.033 0.000 2.113 189 K HA -0.139 4.188 4.320 0.011 0.000 0.208 189 K C 2.036 178.637 176.600 0.001 0.000 1.047 189 K CA 1.497 57.775 56.287 -0.015 0.000 0.928 189 K CB -0.336 32.161 32.500 -0.004 0.000 0.716 189 K HN 0.434 nan 8.250 nan 0.000 0.446 190 A N 0.077 122.922 122.820 0.040 0.000 1.897 190 A HA 0.001 4.328 4.320 0.011 0.000 0.215 190 A C 2.372 179.997 177.584 0.069 0.000 1.181 190 A CA 1.658 53.773 52.037 0.130 0.000 0.620 190 A CB -1.226 17.914 19.000 0.233 0.000 0.821 190 A HN 0.493 nan 8.150 nan 0.000 0.443 191 G N -0.119 108.635 108.800 -0.077 0.000 2.446 191 G HA2 -0.205 3.762 3.960 0.011 0.000 0.217 191 G HA3 -0.205 3.762 3.960 0.011 0.000 0.217 191 G C 1.480 176.168 174.900 -0.353 0.000 1.168 191 G CA 1.340 46.161 45.100 -0.465 0.000 0.771 191 G HN 0.423 nan 8.290 nan 0.000 0.551 192 L N 1.012 122.129 121.223 -0.178 0.000 2.093 192 L HA 0.047 4.393 4.340 0.011 0.000 0.208 192 L C 3.002 179.838 176.870 -0.056 0.000 1.085 192 L CA 2.226 57.001 54.840 -0.109 0.000 0.755 192 L CB -0.846 41.178 42.059 -0.058 0.000 0.904 192 L HN 0.217 nan 8.230 nan 0.000 0.435 193 T N -0.875 113.663 114.554 -0.028 0.000 2.759 193 T HA -0.248 4.108 4.350 0.011 0.000 0.269 193 T C 1.782 176.525 174.700 0.072 0.000 1.042 193 T CA 1.848 63.957 62.100 0.016 0.000 1.140 193 T CB -0.583 68.296 68.868 0.019 0.000 0.864 193 T HN 0.357 nan 8.240 nan 0.000 0.455 194 F N 0.761 120.610 119.950 -0.168 0.000 2.084 194 F HA -0.077 4.454 4.527 0.007 0.000 0.296 194 F C 2.225 177.936 175.800 -0.148 0.000 1.111 194 F CA 0.385 58.278 58.000 -0.180 0.000 1.224 194 F CB -0.111 38.639 39.000 -0.417 0.000 0.991 194 F HN 0.032 nan 8.300 nan 0.000 0.471 195 L N 0.518 121.717 121.223 -0.039 0.000 2.013 195 L HA -0.231 4.115 4.340 0.011 0.000 0.212 195 L C 2.166 179.049 176.870 0.021 0.000 1.073 195 L CA 1.529 56.321 54.840 -0.080 0.000 0.753 195 L CB -0.859 41.141 42.059 -0.099 0.000 0.890 195 L HN 0.029 nan 8.230 nan 0.000 0.432 196 V N -0.372 119.561 119.914 0.032 0.000 2.469 196 V HA -0.276 3.851 4.120 0.011 0.000 0.251 196 V C 1.894 178.034 176.094 0.076 0.000 1.064 196 V CA 1.884 64.207 62.300 0.038 0.000 1.066 196 V CB -0.780 31.056 31.823 0.023 0.000 0.667 196 V HN 0.473 nan 8.190 nan 0.000 0.461 197 D N -0.478 120.008 120.400 0.142 0.000 2.363 197 D HA 0.024 4.670 4.640 0.011 0.000 0.220 197 D C 1.929 178.378 176.300 0.248 0.000 0.994 197 D CA 0.621 54.729 54.000 0.180 0.000 0.890 197 D CB 0.184 41.100 40.800 0.194 0.000 0.906 197 D HN 0.378 nan 8.370 nan 0.000 0.530 198 L N -0.248 121.115 121.223 0.234 0.000 2.168 198 L HA 0.072 4.418 4.340 0.011 0.000 0.203 198 L C 2.265 179.217 176.870 0.136 0.000 1.078 198 L CA 0.437 55.425 54.840 0.247 0.000 0.780 198 L CB -0.059 42.095 42.059 0.159 0.000 0.939 198 L HN -0.053 nan 8.230 nan 0.000 0.451 199 I N -0.143 120.467 120.570 0.066 0.000 2.315 199 I HA -0.226 3.950 4.170 0.011 0.000 0.248 199 I C 2.439 178.559 176.117 0.006 0.000 1.117 199 I CA 0.951 62.261 61.300 0.017 0.000 1.404 199 I CB -0.115 37.883 38.000 -0.004 0.000 1.071 199 I HN 0.108 nan 8.210 nan 0.000 0.419 200 K N 1.001 121.415 120.400 0.023 0.000 2.057 200 K HA -0.073 4.253 4.320 0.011 0.000 0.207 200 K C 1.187 177.774 176.600 -0.022 0.000 1.049 200 K CA 1.175 57.467 56.287 0.008 0.000 0.931 200 K CB -0.140 32.376 32.500 0.027 0.000 0.714 200 K HN 0.209 nan 8.250 nan 0.000 0.440 201 N N 0.852 119.532 118.700 -0.033 0.000 2.295 201 N HA 0.023 4.769 4.740 0.011 0.000 0.221 201 N C -0.567 174.724 175.510 -0.365 0.000 1.129 201 N CA 0.129 53.083 53.050 -0.159 0.000 0.836 201 N CB 0.853 39.281 38.487 -0.098 0.000 1.040 201 N HN 0.032 nan 8.380 nan 0.000 0.494 202 K N -0.685 119.604 120.400 -0.184 0.000 3.274 202 K HA -0.225 4.101 4.320 0.011 0.000 0.300 202 K C 0.337 176.863 176.600 -0.124 0.000 1.230 202 K CA 0.737 56.938 56.287 -0.143 0.000 0.884 202 K CB -1.945 30.477 32.500 -0.131 0.000 1.242 202 K HN 0.601 nan 8.250 nan 0.000 0.467 203 H N -1.079 118.011 119.070 0.032 0.000 2.470 203 H HA 0.195 4.758 4.556 0.010 0.000 0.289 203 H C 1.145 176.482 175.328 0.014 0.000 1.033 203 H CA 0.914 56.984 56.048 0.036 0.000 1.331 203 H CB 0.251 30.053 29.762 0.066 0.000 1.414 203 H HN 0.134 nan 8.280 nan 0.000 0.545 204 M N -0.511 119.144 119.600 0.092 0.000 2.631 204 M HA 0.200 4.687 4.480 0.011 0.000 0.288 204 M C -1.093 175.191 176.300 -0.027 0.000 1.260 204 M CA -0.718 54.586 55.300 0.005 0.000 0.842 204 M CB 2.699 35.270 32.600 -0.048 0.000 1.743 204 M HN -0.030 nan 8.290 nan 0.000 0.461 205 N N -0.399 118.267 118.700 -0.057 0.000 2.392 205 N HA 0.501 5.247 4.740 0.011 0.000 0.283 205 N C 0.465 175.932 175.510 -0.072 0.000 1.003 205 N CA -0.066 52.953 53.050 -0.053 0.000 0.892 205 N CB 1.808 40.269 38.487 -0.044 0.000 1.193 205 N HN 0.771 nan 8.380 nan 0.000 0.487 206 A N 2.497 125.284 122.820 -0.055 0.000 2.032 206 A HA -0.161 4.166 4.320 0.011 0.000 0.221 206 A C 0.960 178.512 177.584 -0.054 0.000 1.165 206 A CA 1.334 53.338 52.037 -0.054 0.000 0.645 206 A CB -0.091 18.889 19.000 -0.034 0.000 0.807 206 A HN 0.747 nan 8.150 nan 0.000 0.453 207 D N 0.583 120.956 120.400 -0.045 0.000 2.772 207 D HA 0.210 4.857 4.640 0.011 0.000 0.273 207 D C -0.931 175.340 176.300 -0.048 0.000 1.233 207 D CA 0.146 54.123 54.000 -0.038 0.000 0.984 207 D CB -0.033 40.754 40.800 -0.022 0.000 1.000 207 D HN 0.078 nan 8.370 nan 0.000 0.514 208 T N 1.740 116.247 114.554 -0.077 0.000 2.756 208 T HA 0.219 4.576 4.350 0.011 0.000 0.290 208 T C -0.116 174.535 174.700 -0.082 0.000 0.985 208 T CA -0.639 61.405 62.100 -0.093 0.000 0.955 208 T CB 1.395 70.171 68.868 -0.152 0.000 0.930 208 T HN 0.114 nan 8.240 nan 0.000 0.451 209 D N 0.708 121.083 120.400 -0.043 0.000 2.411 209 D HA 0.185 4.831 4.640 0.011 0.000 0.251 209 D C 0.973 177.264 176.300 -0.014 0.000 1.201 209 D CA -0.465 53.537 54.000 0.003 0.000 0.996 209 D CB 0.554 41.376 40.800 0.037 0.000 1.101 209 D HN 0.509 nan 8.370 nan 0.000 0.504 210 Y N 0.753 121.012 120.300 -0.069 0.000 2.097 210 Y HA -0.285 4.271 4.550 0.010 0.000 0.282 210 Y C 2.243 178.125 175.900 -0.030 0.000 1.152 210 Y CA 2.084 60.136 58.100 -0.080 0.000 1.136 210 Y CB -0.206 38.250 38.460 -0.008 0.000 0.975 210 Y HN 0.273 nan 8.280 nan 0.000 0.498 211 S N 0.411 116.214 115.700 0.172 0.000 2.356 211 S HA -0.185 4.292 4.470 0.011 0.000 0.223 211 S C 1.884 176.485 174.600 0.003 0.000 1.032 211 S CA 1.470 59.735 58.200 0.108 0.000 1.005 211 S CB -0.431 62.841 63.200 0.121 0.000 0.867 211 S HN 0.392 nan 8.310 nan 0.000 0.449 212 I N 2.285 122.849 120.570 -0.009 0.000 2.163 212 I HA -0.172 4.004 4.170 0.011 0.000 0.243 212 I C 2.718 178.803 176.117 -0.053 0.000 1.085 212 I CA 1.283 62.568 61.300 -0.025 0.000 1.347 212 I CB -1.957 36.027 38.000 -0.027 0.000 1.044 212 I HN 0.236 nan 8.210 nan 0.000 0.408 213 A N 0.443 123.196 122.820 -0.113 0.000 1.858 213 A HA -0.251 4.076 4.320 0.011 0.000 0.216 213 A C 2.421 179.936 177.584 -0.115 0.000 1.190 213 A CA 1.909 53.865 52.037 -0.136 0.000 0.617 213 A CB -0.812 18.049 19.000 -0.232 0.000 0.827 213 A HN 0.509 nan 8.150 nan 0.000 0.443 214 E N -0.197 119.871 120.200 -0.220 0.000 2.051 214 E HA -0.154 4.203 4.350 0.011 0.000 0.192 214 E C 2.172 178.784 176.600 0.019 0.000 0.991 214 E CA 1.158 57.475 56.400 -0.139 0.000 0.799 214 E CB -0.278 29.292 29.700 -0.216 0.000 0.748 214 E HN 0.507 nan 8.360 nan 0.000 0.449 215 A N 1.143 123.969 122.820 0.010 0.000 1.933 215 A HA -0.111 4.216 4.320 0.011 0.000 0.218 215 A C 2.369 179.976 177.584 0.038 0.000 1.175 215 A CA 1.901 53.959 52.037 0.034 0.000 0.628 215 A CB -0.711 18.306 19.000 0.028 0.000 0.814 215 A HN 0.427 nan 8.150 nan 0.000 0.444 216 A N -1.508 121.334 122.820 0.037 0.000 1.930 216 A HA 0.035 4.362 4.320 0.011 0.000 0.217 216 A C 2.046 179.669 177.584 0.064 0.000 1.175 216 A CA 1.457 53.517 52.037 0.038 0.000 0.627 216 A CB -0.607 18.412 19.000 0.031 0.000 0.815 216 A HN 0.625 nan 8.150 nan 0.000 0.443 217 F N 1.147 121.072 119.950 -0.042 0.000 2.098 217 F HA -0.133 4.401 4.527 0.012 0.000 0.294 217 F C 2.058 177.845 175.800 -0.022 0.000 1.107 217 F CA 2.011 59.990 58.000 -0.034 0.000 1.234 217 F CB -0.486 38.482 39.000 -0.054 0.000 1.002 217 F HN 0.304 nan 8.300 nan 0.000 0.472 218 N N 0.299 119.093 118.700 0.156 0.000 2.060 218 N HA -0.246 4.501 4.740 0.011 0.000 0.195 218 N C 1.676 177.160 175.510 -0.043 0.000 1.028 218 N CA 1.579 54.664 53.050 0.060 0.000 0.861 218 N CB -0.240 38.303 38.487 0.093 0.000 1.029 218 N HN 0.308 nan 8.380 nan 0.000 0.428 219 K N -0.318 120.062 120.400 -0.034 0.000 2.209 219 K HA -0.072 4.254 4.320 0.011 0.000 0.204 219 K C 1.173 177.717 176.600 -0.093 0.000 1.048 219 K CA 1.116 57.375 56.287 -0.046 0.000 0.940 219 K CB 0.062 32.548 32.500 -0.023 0.000 0.729 219 K HN 0.444 nan 8.250 nan 0.000 0.451 220 G N 0.758 109.457 108.800 -0.169 0.000 2.175 220 G HA2 -0.182 3.785 3.960 0.011 0.000 0.182 220 G HA3 -0.182 3.785 3.960 0.011 0.000 0.182 220 G C 0.472 175.269 174.900 -0.172 0.000 1.003 220 G CA 0.193 45.160 45.100 -0.221 0.000 0.666 220 G HN 0.263 nan 8.290 nan 0.000 0.506 221 E N 0.558 120.687 120.200 -0.118 0.000 2.046 221 E HA 0.108 4.464 4.350 0.011 0.000 0.190 221 E C 1.440 178.018 176.600 -0.037 0.000 0.982 221 E CA 1.570 57.936 56.400 -0.057 0.000 0.800 221 E CB 0.043 29.731 29.700 -0.020 0.000 0.756 221 E HN 0.616 nan 8.360 nan 0.000 0.449 222 T N -0.877 113.666 114.554 -0.018 0.000 2.799 222 T HA 0.535 4.891 4.350 0.011 0.000 0.286 222 T C 0.943 175.694 174.700 0.084 0.000 0.973 222 T CA -0.186 61.961 62.100 0.078 0.000 1.035 222 T CB 1.833 70.821 68.868 0.201 0.000 0.932 222 T HN 0.076 nan 8.240 nan 0.000 0.469 223 A N 3.336 126.209 122.820 0.088 0.000 2.019 223 A HA 0.157 4.483 4.320 0.011 0.000 0.219 223 A C 0.895 178.629 177.584 0.249 0.000 1.164 223 A CA 0.959 53.059 52.037 0.106 0.000 0.644 223 A CB -0.518 18.515 19.000 0.055 0.000 0.805 223 A HN 0.844 nan 8.150 nan 0.000 0.449 224 M N -2.793 116.972 119.600 0.274 0.000 2.575 224 M HA 0.487 4.973 4.480 0.011 0.000 0.284 224 M C -0.638 175.718 176.300 0.094 0.000 1.253 224 M CA -0.249 55.166 55.300 0.193 0.000 0.861 224 M CB 2.605 35.205 32.600 -0.000 0.000 1.733 224 M HN 0.058 nan 8.290 nan 0.000 0.462 225 T N 0.859 115.289 114.554 -0.207 0.000 2.843 225 T HA 0.760 5.116 4.350 0.011 0.000 0.302 225 T C -1.983 172.568 174.700 -0.247 0.000 1.232 225 T CA -0.548 61.396 62.100 -0.260 0.000 1.009 225 T CB 1.379 69.926 68.868 -0.534 0.000 1.254 225 T HN 0.567 nan 8.240 nan 0.000 0.504 226 I N 3.974 124.448 120.570 -0.160 0.000 2.420 226 I HA 0.514 4.690 4.170 0.011 0.000 0.282 226 I C -0.198 175.908 176.117 -0.018 0.000 1.019 226 I CA -0.677 60.525 61.300 -0.163 0.000 1.130 226 I CB 1.290 39.087 38.000 -0.339 0.000 1.262 226 I HN 0.442 nan 8.210 nan 0.000 0.454 227 N N 3.306 121.973 118.700 -0.055 0.000 2.825 227 N HA 0.568 5.315 4.740 0.011 0.000 0.253 227 N C -0.665 174.690 175.510 -0.258 0.000 1.426 227 N CA -0.330 52.721 53.050 0.002 0.000 0.851 227 N CB 2.620 41.034 38.487 -0.121 0.000 1.470 227 N HN 0.574 nan 8.380 nan 0.000 0.517 228 G N 0.069 108.434 108.800 -0.725 0.000 2.568 228 G HA2 0.415 4.382 3.960 0.011 0.000 0.293 228 G HA3 0.415 4.382 3.960 0.011 0.000 0.293 228 G C -1.874 172.095 174.900 -1.552 0.000 1.347 228 G CA -0.945 43.362 45.100 -1.322 0.000 1.039 228 G HN 0.375 nan 8.290 nan 0.000 0.523 229 P HA -0.069 nan 4.420 nan 0.000 0.219 229 P C 1.171 177.720 177.300 -1.251 0.000 1.146 229 P CA 1.243 63.240 63.100 -1.837 0.000 0.808 229 P CB 0.002 31.027 31.700 -1.125 0.000 0.779 230 W N -0.874 120.149 121.300 -0.462 0.000 2.699 230 W HA 0.299 4.965 4.660 0.009 0.000 0.249 230 W C 1.770 178.211 176.519 -0.129 0.000 1.280 230 W CA 0.579 57.781 57.345 -0.238 0.000 1.345 230 W CB -1.606 27.772 29.460 -0.136 0.000 1.128 230 W HN -0.142 nan 8.180 nan 0.000 0.642 231 A N 0.612 123.212 122.820 -0.366 0.000 1.903 231 A HA 0.004 4.331 4.320 0.011 0.000 0.213 231 A C 1.665 179.263 177.584 0.023 0.000 1.185 231 A CA 1.051 53.042 52.037 -0.077 0.000 0.628 231 A CB -1.321 17.582 19.000 -0.162 0.000 0.830 231 A HN 0.333 nan 8.150 nan 0.000 0.446 232 W N 0.549 121.755 121.300 -0.156 0.000 2.275 232 W HA -0.240 4.425 4.660 0.009 0.000 0.321 232 W C 2.756 179.253 176.519 -0.037 0.000 1.269 232 W CA 1.106 58.361 57.345 -0.150 0.000 1.274 232 W CB -1.696 27.751 29.460 -0.021 0.000 1.141 232 W HN 0.371 nan 8.180 nan 0.000 0.493 233 S N -0.118 115.732 115.700 0.250 0.000 2.400 233 S HA -0.196 4.281 4.470 0.011 0.000 0.232 233 S C 1.488 176.169 174.600 0.135 0.000 1.025 233 S CA 1.791 60.099 58.200 0.179 0.000 0.993 233 S CB -0.456 62.819 63.200 0.124 0.000 0.808 233 S HN 0.441 nan 8.310 nan 0.000 0.478 234 N N -0.075 118.695 118.700 0.116 0.000 2.424 234 N HA 0.194 4.940 4.740 0.011 0.000 0.178 234 N C 1.360 176.928 175.510 0.097 0.000 1.060 234 N CA 0.672 53.781 53.050 0.099 0.000 0.901 234 N CB 0.092 38.641 38.487 0.103 0.000 0.979 234 N HN 0.440 nan 8.380 nan 0.000 0.451 235 I N 0.151 120.770 120.570 0.081 0.000 2.852 235 I HA -0.039 4.138 4.170 0.011 0.000 0.264 235 I C 1.170 177.421 176.117 0.224 0.000 1.179 235 I CA 0.554 61.895 61.300 0.069 0.000 1.480 235 I CB -0.110 37.749 38.000 -0.235 0.000 1.111 235 I HN -0.045 nan 8.210 nan 0.000 0.441 236 D N 1.397 121.955 120.400 0.264 0.000 2.097 236 D HA -0.146 4.500 4.640 0.011 0.000 0.195 236 D C 2.199 178.586 176.300 0.145 0.000 0.989 236 D CA 1.664 55.812 54.000 0.247 0.000 0.827 236 D CB -0.406 40.515 40.800 0.201 0.000 0.966 236 D HN 0.173 nan 8.370 nan 0.000 0.456 237 T N 0.099 114.723 114.554 0.116 0.000 2.699 237 T HA -0.180 4.177 4.350 0.011 0.000 0.268 237 T C 2.008 176.752 174.700 0.073 0.000 1.036 237 T CA 1.608 63.757 62.100 0.081 0.000 1.147 237 T CB -0.405 68.506 68.868 0.071 0.000 0.862 237 T HN 0.033 nan 8.240 nan 0.000 0.446 238 S N 0.231 115.983 115.700 0.086 0.000 2.440 238 S HA -0.154 4.322 4.470 0.011 0.000 0.238 238 S C 0.980 175.614 174.600 0.057 0.000 1.010 238 S CA 1.150 59.390 58.200 0.067 0.000 0.972 238 S CB -0.347 62.899 63.200 0.078 0.000 0.774 238 S HN 0.486 nan 8.310 nan 0.000 0.501 239 K N -0.897 119.551 120.400 0.080 0.000 3.349 239 K HA -0.138 4.189 4.320 0.011 0.000 0.310 239 K C -0.313 176.316 176.600 0.049 0.000 1.267 239 K CA 0.612 56.933 56.287 0.056 0.000 0.920 239 K CB -2.649 29.866 32.500 0.026 0.000 1.240 239 K HN 0.353 nan 8.250 nan 0.000 0.453 240 V N 2.235 122.203 119.914 0.088 0.000 2.479 240 V HA -0.014 4.113 4.120 0.011 0.000 0.281 240 V C 1.085 177.250 176.094 0.119 0.000 1.031 240 V CA -0.134 62.210 62.300 0.075 0.000 1.038 240 V CB 0.910 32.763 31.823 0.050 0.000 0.981 240 V HN 0.201 nan 8.190 nan 0.000 0.478 241 N N 5.185 123.893 118.700 0.012 0.000 2.670 241 N HA 0.060 4.806 4.740 0.011 0.000 0.296 241 N C -0.491 174.993 175.510 -0.042 0.000 1.216 241 N CA -0.025 52.985 53.050 -0.068 0.000 1.123 241 N CB -0.421 38.017 38.487 -0.081 0.000 1.459 241 N HN 0.644 nan 8.380 nan 0.000 0.509 242 Y N -0.416 119.851 120.300 -0.054 0.000 2.458 242 Y HA 0.876 5.433 4.550 0.010 0.000 0.322 242 Y C 0.642 176.427 175.900 -0.192 0.000 1.259 242 Y CA -1.243 56.848 58.100 -0.015 0.000 1.302 242 Y CB 0.803 39.345 38.460 0.137 0.000 1.314 242 Y HN 0.108 nan 8.280 nan 0.000 0.509 243 G N -0.132 108.671 108.800 0.004 0.000 2.672 243 G HA2 0.584 4.550 3.960 0.011 0.000 0.292 243 G HA3 0.584 4.550 3.960 0.011 0.000 0.292 243 G C -2.278 172.785 174.900 0.271 0.000 1.375 243 G CA -1.074 43.874 45.100 -0.254 0.000 0.890 243 G HN 0.687 nan 8.290 nan 0.000 0.476 244 V N 0.131 120.136 119.914 0.151 0.000 2.531 244 V HA 0.816 4.943 4.120 0.011 0.000 0.301 244 V C 0.038 176.220 176.094 0.147 0.000 1.034 244 V CA -0.394 61.993 62.300 0.144 0.000 0.865 244 V CB 1.536 33.340 31.823 -0.031 0.000 0.995 244 V HN 1.006 nan 8.190 nan 0.000 0.424 245 T N 2.407 117.027 114.554 0.111 0.000 2.754 245 T HA 0.555 4.912 4.350 0.011 0.000 0.296 245 T C -0.697 173.991 174.700 -0.019 0.000 1.205 245 T CA -0.386 61.743 62.100 0.048 0.000 1.009 245 T CB 1.819 70.704 68.868 0.028 0.000 1.368 245 T HN 0.481 nan 8.240 nan 0.000 0.509 246 V N 2.703 122.597 119.914 -0.034 0.000 2.843 246 V HA 0.153 4.279 4.120 0.011 0.000 0.305 246 V C 0.694 176.725 176.094 -0.104 0.000 1.120 246 V CA 0.026 62.297 62.300 -0.049 0.000 1.254 246 V CB -0.642 31.154 31.823 -0.045 0.000 0.901 246 V HN 0.657 nan 8.190 nan 0.000 0.503 247 L N 6.402 127.566 121.223 -0.099 0.000 2.439 247 L HA 0.316 4.662 4.340 0.011 0.000 0.269 247 L C -1.668 175.086 176.870 -0.193 0.000 1.179 247 L CA -1.439 53.296 54.840 -0.174 0.000 0.828 247 L CB 0.375 42.373 42.059 -0.101 0.000 1.106 247 L HN 0.518 nan 8.230 nan 0.000 0.467 248 P HA -0.011 nan 4.420 nan 0.000 0.269 248 P C -0.625 176.661 177.300 -0.024 0.000 1.211 248 P CA -0.252 62.626 63.100 -0.370 0.000 0.781 248 P CB 0.187 31.383 31.700 -0.840 0.000 0.877 249 T N -0.613 114.020 114.554 0.132 0.000 2.910 249 T HA 0.345 4.702 4.350 0.011 0.000 0.323 249 T C -0.252 174.692 174.700 0.407 0.000 1.091 249 T CA -0.743 61.510 62.100 0.255 0.000 0.960 249 T CB -0.657 68.277 68.868 0.111 0.000 1.024 249 T HN 0.171 nan 8.240 nan 0.000 0.509 250 F N 3.772 123.959 119.950 0.394 0.000 2.504 250 F HA 0.325 4.860 4.527 0.014 0.000 0.369 250 F C 1.128 176.991 175.800 0.104 0.000 1.082 250 F CA -0.675 57.463 58.000 0.230 0.000 1.216 250 F CB 0.260 39.227 39.000 -0.055 0.000 1.108 250 F HN 0.809 nan 8.300 nan 0.000 0.554 251 K N 4.646 124.706 120.400 -0.565 0.000 3.035 251 K HA -0.241 4.085 4.320 0.011 0.000 0.262 251 K C 1.077 177.553 176.600 -0.207 0.000 1.024 251 K CA 0.662 56.645 56.287 -0.506 0.000 0.748 251 K CB -1.598 30.436 32.500 -0.777 0.000 1.247 251 K HN 1.288 nan 8.250 nan 0.000 0.482 252 G N -0.479 108.275 108.800 -0.076 0.000 2.507 252 G HA2 -0.418 3.548 3.960 0.011 0.000 0.240 252 G HA3 -0.418 3.548 3.960 0.011 0.000 0.240 252 G C 0.157 175.055 174.900 -0.004 0.000 1.119 252 G CA 0.710 45.794 45.100 -0.027 0.000 0.664 252 G HN 0.449 nan 8.290 nan 0.000 0.516 253 Q N 2.035 121.822 119.800 -0.021 0.000 2.392 253 Q HA 0.431 4.778 4.340 0.011 0.000 0.262 253 Q C -2.184 173.855 176.000 0.065 0.000 1.003 253 Q CA -1.030 54.779 55.803 0.010 0.000 0.888 253 Q CB 0.576 29.311 28.738 -0.005 0.000 1.260 253 Q HN 0.312 nan 8.270 nan 0.000 0.435 254 P HA -0.055 nan 4.420 nan 0.000 0.269 254 P C -0.795 176.568 177.300 0.105 0.000 1.209 254 P CA -0.044 63.103 63.100 0.078 0.000 0.776 254 P CB 0.815 32.542 31.700 0.045 0.000 0.876 255 S N 1.976 117.764 115.700 0.146 0.000 2.549 255 S HA 0.146 4.623 4.470 0.011 0.000 0.279 255 S C -0.162 174.478 174.600 0.067 0.000 1.321 255 S CA -0.239 58.051 58.200 0.150 0.000 1.054 255 S CB -0.396 62.960 63.200 0.260 0.000 0.899 255 S HN 0.197 nan 8.310 nan 0.000 0.497 256 K N 5.302 125.709 120.400 0.012 0.000 2.484 256 K HA 0.332 4.658 4.320 0.011 0.000 0.226 256 K C -2.629 174.002 176.600 0.052 0.000 1.031 256 K CA -1.826 54.467 56.287 0.010 0.000 1.026 256 K CB 1.332 33.812 32.500 -0.034 0.000 1.412 256 K HN 0.472 nan 8.250 nan 0.000 0.492 257 P HA 0.029 nan 4.420 nan 0.000 0.276 257 P C -0.532 176.973 177.300 0.340 0.000 1.230 257 P CA -0.345 62.870 63.100 0.191 0.000 0.776 257 P CB 0.473 32.239 31.700 0.110 0.000 0.888 258 F N 2.653 122.870 119.950 0.446 0.000 2.533 258 F HA 0.026 4.565 4.527 0.019 0.000 0.378 258 F C 0.569 176.619 175.800 0.417 0.000 1.070 258 F CA -0.270 57.989 58.000 0.433 0.000 1.172 258 F CB 0.053 39.336 39.000 0.471 0.000 1.085 258 F HN 0.012 nan 8.300 nan 0.000 0.552 259 V N 4.771 125.036 119.914 0.585 0.000 2.461 259 V HA 0.478 4.605 4.120 0.011 0.000 0.275 259 V C 0.707 177.044 176.094 0.404 0.000 1.047 259 V CA -0.702 61.852 62.300 0.423 0.000 0.955 259 V CB 0.680 32.694 31.823 0.319 0.000 0.988 259 V HN 0.846 nan 8.190 nan 0.000 0.471 260 G N 3.324 112.327 108.800 0.338 0.000 2.371 260 G HA2 0.567 4.533 3.960 0.011 0.000 0.326 260 G HA3 0.567 4.533 3.960 0.011 0.000 0.326 260 G C -0.867 174.169 174.900 0.227 0.000 1.127 260 G CA -0.451 44.792 45.100 0.238 0.000 0.885 260 G HN 0.587 nan 8.290 nan 0.000 0.477 261 V N 3.630 123.722 119.914 0.297 0.000 2.313 261 V HA 0.193 4.319 4.120 0.011 0.000 0.278 261 V C 0.121 176.212 176.094 -0.004 0.000 1.017 261 V CA -0.870 61.464 62.300 0.058 0.000 0.823 261 V CB 1.050 32.772 31.823 -0.167 0.000 1.010 261 V HN 0.699 nan 8.190 nan 0.000 0.443 262 L N 5.561 126.763 121.223 -0.035 0.000 2.559 262 L HA 0.285 4.631 4.340 0.011 0.000 0.274 262 L C 0.365 177.183 176.870 -0.086 0.000 1.205 262 L CA 1.278 56.090 54.840 -0.047 0.000 0.907 262 L CB 0.355 42.419 42.059 0.008 0.000 1.153 262 L HN 0.767 nan 8.230 nan 0.000 0.490 263 S N 3.237 118.845 115.700 -0.152 0.000 2.569 263 S HA 0.898 5.375 4.470 0.011 0.000 0.280 263 S C -0.874 173.516 174.600 -0.349 0.000 1.111 263 S CA -0.348 57.643 58.200 -0.349 0.000 0.887 263 S CB 1.877 64.648 63.200 -0.716 0.000 1.095 263 S HN 0.902 nan 8.310 nan 0.000 0.476 264 A N 1.310 123.909 122.820 -0.369 0.000 2.310 264 A HA 0.764 5.090 4.320 0.011 0.000 0.304 264 A C 0.113 177.678 177.584 -0.032 0.000 1.231 264 A CA -0.603 51.137 52.037 -0.496 0.000 0.799 264 A CB 0.452 18.977 19.000 -0.792 0.000 1.162 264 A HN 0.916 nan 8.150 nan 0.000 0.486 265 G N 1.574 110.507 108.800 0.222 0.000 2.371 265 G HA2 0.567 4.534 3.960 0.011 0.000 0.326 265 G HA3 0.567 4.534 3.960 0.011 0.000 0.326 265 G C -0.391 174.548 174.900 0.065 0.000 1.127 265 G CA -0.593 44.688 45.100 0.301 0.000 0.885 265 G HN 0.691 nan 8.290 nan 0.000 0.477 266 I N 1.772 122.396 120.570 0.089 0.000 2.365 266 I HA 0.114 4.291 4.170 0.011 0.000 0.291 266 I C 0.291 176.429 176.117 0.035 0.000 1.004 266 I CA -0.961 60.367 61.300 0.047 0.000 1.311 266 I CB 1.323 39.370 38.000 0.078 0.000 1.401 266 I HN 0.332 nan 8.210 nan 0.000 0.491 267 N N 4.449 123.159 118.700 0.017 0.000 2.483 267 N HA 0.085 4.832 4.740 0.011 0.000 0.264 267 N C 0.872 176.398 175.510 0.026 0.000 1.197 267 N CA 0.271 53.357 53.050 0.060 0.000 0.927 267 N CB 1.552 40.057 38.487 0.031 0.000 1.065 267 N HN 0.781 nan 8.380 nan 0.000 0.461 268 A N 3.766 126.604 122.820 0.030 0.000 2.032 268 A HA -0.081 4.245 4.320 0.011 0.000 0.221 268 A C 1.342 178.916 177.584 -0.017 0.000 1.165 268 A CA 1.849 53.891 52.037 0.009 0.000 0.645 268 A CB -0.469 18.535 19.000 0.006 0.000 0.807 268 A HN 0.740 nan 8.150 nan 0.000 0.453 269 A N -0.308 122.486 122.820 -0.043 0.000 3.012 269 A HA 0.511 4.837 4.320 0.011 0.000 0.295 269 A C 0.595 178.143 177.584 -0.059 0.000 1.338 269 A CA 0.399 52.401 52.037 -0.058 0.000 0.981 269 A CB -0.569 18.377 19.000 -0.089 0.000 1.091 269 A HN 0.352 nan 8.150 nan 0.000 0.602 270 S N 1.346 117.021 115.700 -0.040 0.000 2.420 270 S HA 0.422 4.899 4.470 0.011 0.000 0.313 270 S C -1.089 173.494 174.600 -0.028 0.000 1.079 270 S CA -1.466 56.709 58.200 -0.043 0.000 1.104 270 S CB 0.746 63.924 63.200 -0.037 0.000 0.969 270 S HN 0.333 nan 8.310 nan 0.000 0.471 271 P HA -0.126 nan 4.420 nan 0.000 0.217 271 P C -0.187 177.108 177.300 -0.008 0.000 1.148 271 P CA 1.149 64.237 63.100 -0.020 0.000 0.828 271 P CB -0.225 31.461 31.700 -0.024 0.000 0.783 272 N N -0.054 118.640 118.700 -0.010 0.000 3.112 272 N HA 0.115 4.861 4.740 0.011 0.000 0.270 272 N C 0.788 176.305 175.510 0.012 0.000 1.385 272 N CA -0.582 52.472 53.050 0.005 0.000 0.986 272 N CB 1.058 39.549 38.487 0.006 0.000 1.261 272 N HN -0.113 nan 8.380 nan 0.000 0.495 273 K N 1.048 121.460 120.400 0.019 0.000 2.305 273 K HA -0.039 4.287 4.320 0.011 0.000 0.199 273 K C 1.377 178.007 176.600 0.049 0.000 1.047 273 K CA 0.840 57.145 56.287 0.031 0.000 0.976 273 K CB 0.373 32.890 32.500 0.028 0.000 0.765 273 K HN 0.331 nan 8.250 nan 0.000 0.474 274 E N 0.497 120.727 120.200 0.052 0.000 2.122 274 E HA 0.027 4.384 4.350 0.011 0.000 0.190 274 E C 1.926 178.584 176.600 0.097 0.000 0.977 274 E CA 0.652 57.092 56.400 0.066 0.000 0.820 274 E CB -0.003 29.732 29.700 0.057 0.000 0.770 274 E HN 0.157 nan 8.360 nan 0.000 0.462 275 L N -0.181 121.107 121.223 0.109 0.000 2.109 275 L HA -0.052 4.295 4.340 0.011 0.000 0.207 275 L C 2.421 179.364 176.870 0.121 0.000 1.086 275 L CA 0.921 55.871 54.840 0.183 0.000 0.760 275 L CB -0.500 41.681 42.059 0.204 0.000 0.910 275 L HN 0.192 nan 8.230 nan 0.000 0.437 276 A N 0.263 123.112 122.820 0.049 0.000 1.908 276 A HA -0.288 4.039 4.320 0.011 0.000 0.218 276 A C 2.381 180.001 177.584 0.060 0.000 1.181 276 A CA 2.147 54.200 52.037 0.027 0.000 0.627 276 A CB -0.472 18.543 19.000 0.025 0.000 0.818 276 A HN 0.334 nan 8.150 nan 0.000 0.445 277 K N -0.649 119.792 120.400 0.067 0.000 1.991 277 K HA -0.207 4.119 4.320 0.011 0.000 0.212 277 K C 2.073 178.672 176.600 -0.001 0.000 1.049 277 K CA 1.567 57.870 56.287 0.026 0.000 0.932 277 K CB -0.220 32.318 32.500 0.064 0.000 0.717 277 K HN 0.416 nan 8.250 nan 0.000 0.441 278 E N 0.257 120.528 120.200 0.118 0.000 2.068 278 E HA -0.256 4.100 4.350 0.011 0.000 0.207 278 E C 1.826 178.618 176.600 0.320 0.000 1.032 278 E CA 1.747 58.300 56.400 0.254 0.000 0.839 278 E CB -0.457 29.489 29.700 0.410 0.000 0.758 278 E HN 0.360 nan 8.360 nan 0.000 0.457 279 F N 1.164 121.116 119.950 0.003 0.000 2.011 279 F HA -0.281 4.252 4.527 0.011 0.000 0.296 279 F C 2.427 178.199 175.800 -0.046 0.000 1.144 279 F CA 1.793 59.651 58.000 -0.237 0.000 1.185 279 F CB -0.429 38.172 39.000 -0.666 0.000 0.961 279 F HN -0.043 nan 8.300 nan 0.000 0.485 280 L N 0.050 121.148 121.223 -0.209 0.000 1.994 280 L HA -0.226 4.121 4.340 0.011 0.000 0.208 280 L C 2.490 179.109 176.870 -0.419 0.000 1.071 280 L CA 1.912 56.505 54.840 -0.410 0.000 0.745 280 L CB -0.931 40.806 42.059 -0.536 0.000 0.892 280 L HN 0.241 nan 8.230 nan 0.000 0.431 281 E N 0.026 119.939 120.200 -0.479 0.000 2.110 281 E HA -0.159 4.198 4.350 0.011 0.000 0.193 281 E C 1.252 177.808 176.600 -0.073 0.000 0.988 281 E CA 1.100 57.239 56.400 -0.435 0.000 0.804 281 E CB -0.008 29.270 29.700 -0.702 0.000 0.745 281 E HN 0.518 nan 8.360 nan 0.000 0.458 282 N N -1.387 117.279 118.700 -0.056 0.000 2.184 282 N HA 0.064 4.811 4.740 0.011 0.000 0.206 282 N C 0.265 175.605 175.510 -0.283 0.000 1.151 282 N CA 0.322 53.326 53.050 -0.078 0.000 0.878 282 N CB 0.712 39.179 38.487 -0.032 0.000 1.014 282 N HN 0.195 nan 8.380 nan 0.000 0.512 283 Y N -0.712 119.504 120.300 -0.141 0.000 2.731 283 Y HA 0.215 4.772 4.550 0.011 0.000 0.269 283 Y C 1.653 177.389 175.900 -0.272 0.000 1.156 283 Y CA -0.312 57.690 58.100 -0.163 0.000 1.191 283 Y CB 0.146 38.524 38.460 -0.136 0.000 1.382 283 Y HN -0.135 nan 8.280 nan 0.000 0.477 284 L N 0.317 121.347 121.223 -0.322 0.000 2.034 284 L HA 0.111 4.457 4.340 0.011 0.000 0.203 284 L C 0.976 177.775 176.870 -0.118 0.000 1.074 284 L CA 1.796 56.472 54.840 -0.274 0.000 0.748 284 L CB -0.514 41.322 42.059 -0.371 0.000 0.905 284 L HN 0.123 nan 8.230 nan 0.000 0.439 285 L N 1.082 122.255 121.223 -0.084 0.000 2.930 285 L HA 0.113 4.460 4.340 0.011 0.000 0.250 285 L C 0.156 177.036 176.870 0.016 0.000 1.320 285 L CA -0.078 54.758 54.840 -0.006 0.000 1.163 285 L CB -1.480 40.654 42.059 0.124 0.000 1.542 285 L HN 0.422 nan 8.230 nan 0.000 0.428 286 T N -6.630 107.917 114.554 -0.012 0.000 2.942 286 T HA 0.275 4.631 4.350 0.011 0.000 0.289 286 T C 0.763 175.493 174.700 0.050 0.000 1.044 286 T CA -0.904 61.200 62.100 0.008 0.000 1.023 286 T CB 2.049 70.902 68.868 -0.025 0.000 1.123 286 T HN -0.014 nan 8.240 nan 0.000 0.512 287 D N 0.687 121.149 120.400 0.104 0.000 2.084 287 D HA -0.107 4.540 4.640 0.011 0.000 0.194 287 D C 1.829 178.249 176.300 0.201 0.000 0.990 287 D CA 1.430 55.573 54.000 0.239 0.000 0.826 287 D CB 0.004 40.900 40.800 0.159 0.000 0.971 287 D HN 0.780 nan 8.370 nan 0.000 0.453 288 E N 0.446 120.709 120.200 0.104 0.000 2.265 288 E HA -0.071 4.286 4.350 0.011 0.000 0.196 288 E C 2.101 178.752 176.600 0.084 0.000 0.996 288 E CA 0.769 57.220 56.400 0.086 0.000 0.832 288 E CB -0.117 29.615 29.700 0.054 0.000 0.756 288 E HN 0.270 nan 8.360 nan 0.000 0.491 289 G N 1.506 110.343 108.800 0.062 0.000 2.404 289 G HA2 -0.170 3.796 3.960 0.011 0.000 0.213 289 G HA3 -0.170 3.796 3.960 0.011 0.000 0.213 289 G C 1.582 176.493 174.900 0.019 0.000 1.189 289 G CA 0.099 45.219 45.100 0.032 0.000 0.796 289 G HN 0.067 nan 8.290 nan 0.000 0.532 290 L N 0.318 121.538 121.223 -0.005 0.000 2.141 290 L HA 0.000 4.347 4.340 0.011 0.000 0.209 290 L C 2.729 179.597 176.870 -0.003 0.000 1.094 290 L CA 1.167 55.949 54.840 -0.096 0.000 0.763 290 L CB -0.203 41.635 42.059 -0.369 0.000 0.908 290 L HN 0.255 nan 8.230 nan 0.000 0.437 291 E N 0.802 121.103 120.200 0.169 0.000 2.106 291 E HA -0.181 4.176 4.350 0.011 0.000 0.192 291 E C 2.128 178.797 176.600 0.115 0.000 0.984 291 E CA 1.401 57.933 56.400 0.221 0.000 0.806 291 E CB -0.047 29.796 29.700 0.239 0.000 0.750 291 E HN 0.344 nan 8.360 nan 0.000 0.458 292 A N 0.087 122.957 122.820 0.082 0.000 1.883 292 A HA -0.174 4.152 4.320 0.011 0.000 0.217 292 A C 2.486 180.090 177.584 0.034 0.000 1.186 292 A CA 1.892 53.964 52.037 0.058 0.000 0.624 292 A CB -0.848 18.189 19.000 0.061 0.000 0.822 292 A HN 0.201 nan 8.150 nan 0.000 0.444 293 V N 0.734 120.659 119.914 0.017 0.000 2.255 293 V HA -0.252 3.874 4.120 0.011 0.000 0.243 293 V C 2.460 178.555 176.094 0.001 0.000 1.038 293 V CA 2.003 64.295 62.300 -0.014 0.000 1.008 293 V CB -1.018 30.781 31.823 -0.039 0.000 0.645 293 V HN 0.711 nan 8.190 nan 0.000 0.449 294 N N 0.297 119.012 118.700 0.025 0.000 2.091 294 N HA -0.270 4.477 4.740 0.011 0.000 0.193 294 N C 1.956 177.517 175.510 0.085 0.000 1.021 294 N CA 1.819 54.907 53.050 0.064 0.000 0.862 294 N CB -0.105 38.453 38.487 0.118 0.000 1.018 294 N HN 0.473 nan 8.380 nan 0.000 0.429 295 K N 0.272 120.721 120.400 0.082 0.000 2.059 295 K HA -0.207 4.119 4.320 0.011 0.000 0.212 295 K C 1.568 178.196 176.600 0.047 0.000 1.050 295 K CA 1.739 58.069 56.287 0.071 0.000 0.927 295 K CB -0.212 32.323 32.500 0.058 0.000 0.714 295 K HN 0.259 nan 8.250 nan 0.000 0.447 296 D N 0.302 120.710 120.400 0.013 0.000 2.092 296 D HA -0.041 4.605 4.640 0.011 0.000 0.203 296 D C -0.027 176.263 176.300 -0.017 0.000 0.978 296 D CA 1.330 55.312 54.000 -0.030 0.000 0.861 296 D CB 0.361 41.106 40.800 -0.091 0.000 1.005 296 D HN -0.138 nan 8.370 nan 0.000 0.450 297 K N 0.639 121.028 120.400 -0.019 0.000 2.502 297 K HA 0.368 4.694 4.320 0.011 0.000 0.254 297 K C -2.623 173.993 176.600 0.026 0.000 0.947 297 K CA -2.028 54.270 56.287 0.018 0.000 0.834 297 K CB 1.993 34.501 32.500 0.014 0.000 1.112 297 K HN 0.032 nan 8.250 nan 0.000 0.427 298 P HA 0.041 nan 4.420 nan 0.000 0.261 298 P C 0.609 177.874 177.300 -0.060 0.000 1.183 298 P CA 0.114 63.217 63.100 0.006 0.000 0.761 298 P CB 0.489 32.196 31.700 0.012 0.000 0.785 299 L N 2.291 123.503 121.223 -0.017 0.000 2.395 299 L HA 0.104 4.450 4.340 0.011 0.000 0.218 299 L C 1.601 178.460 176.870 -0.017 0.000 1.130 299 L CA 1.294 56.130 54.840 -0.007 0.000 0.826 299 L CB -0.761 41.281 42.059 -0.028 0.000 0.941 299 L HN 0.747 nan 8.230 nan 0.000 0.451 300 G N -0.498 108.265 108.800 -0.061 0.000 2.594 300 G HA2 -0.114 3.852 3.960 0.011 0.000 0.217 300 G HA3 -0.114 3.852 3.960 0.011 0.000 0.217 300 G C -0.491 174.461 174.900 0.086 0.000 1.163 300 G CA -0.341 44.735 45.100 -0.039 0.000 1.074 300 G HN 0.372 nan 8.290 nan 0.000 0.589 301 A N 0.324 123.206 122.820 0.104 0.000 2.289 301 A HA 0.795 5.122 4.320 0.011 0.000 0.298 301 A C 0.752 178.395 177.584 0.098 0.000 1.208 301 A CA 0.458 52.577 52.037 0.137 0.000 0.845 301 A CB 0.539 19.628 19.000 0.149 0.000 1.125 301 A HN 2.241 nan 8.150 nan 0.000 0.517 302 V N 0.220 120.180 119.914 0.076 0.000 3.083 302 V HA 0.648 4.775 4.120 0.011 0.000 0.306 302 V C 1.185 177.302 176.094 0.038 0.000 1.077 302 V CA 0.148 62.428 62.300 -0.033 0.000 1.073 302 V CB 0.912 32.580 31.823 -0.259 0.000 1.081 302 V HN 1.162 nan 8.190 nan 0.000 0.474 303 A N 1.553 124.322 122.820 -0.084 0.000 2.123 303 A HA 0.294 4.620 4.320 0.011 0.000 0.214 303 A C 0.971 178.396 177.584 -0.266 0.000 1.152 303 A CA 0.283 52.234 52.037 -0.143 0.000 0.728 303 A CB -0.478 18.324 19.000 -0.330 0.000 0.814 303 A HN 0.751 nan 8.150 nan 0.000 0.464 304 L N 1.021 122.113 121.223 -0.218 0.000 2.369 304 L HA 0.174 4.521 4.340 0.011 0.000 0.279 304 L C 1.162 177.895 176.870 -0.229 0.000 1.108 304 L CA 0.299 54.994 54.840 -0.242 0.000 0.852 304 L CB 0.575 42.554 42.059 -0.133 0.000 1.169 304 L HN 0.264 nan 8.230 nan 0.000 0.452 305 K N 1.246 121.367 120.400 -0.465 0.000 2.026 305 K HA -0.147 4.179 4.320 0.011 0.000 0.208 305 K C 1.753 178.311 176.600 -0.070 0.000 1.048 305 K CA 1.670 57.710 56.287 -0.412 0.000 0.929 305 K CB -0.145 32.093 32.500 -0.436 0.000 0.713 305 K HN 0.819 nan 8.250 nan 0.000 0.439 306 S N -0.192 115.470 115.700 -0.063 0.000 2.537 306 S HA -0.175 4.302 4.470 0.011 0.000 0.240 306 S C 1.607 176.250 174.600 0.072 0.000 0.981 306 S CA 0.780 58.981 58.200 0.003 0.000 0.948 306 S CB -0.332 62.859 63.200 -0.015 0.000 0.759 306 S HN 0.426 nan 8.310 nan 0.000 0.531 307 Y N 1.038 121.322 120.300 -0.027 0.000 2.607 307 Y HA 0.259 4.815 4.550 0.011 0.000 0.276 307 Y C 2.293 178.220 175.900 0.045 0.000 1.117 307 Y CA 0.544 58.648 58.100 0.007 0.000 1.273 307 Y CB 0.146 38.606 38.460 -0.000 0.000 1.282 307 Y HN 0.283 nan 8.280 nan 0.000 0.514 308 E N 1.176 121.568 120.200 0.319 0.000 2.047 308 E HA -0.208 4.148 4.350 0.011 0.000 0.191 308 E C 2.054 178.773 176.600 0.199 0.000 0.987 308 E CA 1.860 58.455 56.400 0.325 0.000 0.799 308 E CB -0.301 29.642 29.700 0.405 0.000 0.752 308 E HN 0.558 nan 8.360 nan 0.000 0.449 309 E N 1.245 121.538 120.200 0.155 0.000 2.106 309 E HA -0.225 4.131 4.350 0.011 0.000 0.192 309 E C 1.611 178.240 176.600 0.048 0.000 0.984 309 E CA 1.500 57.960 56.400 0.101 0.000 0.806 309 E CB -0.522 29.235 29.700 0.095 0.000 0.750 309 E HN 0.471 nan 8.360 nan 0.000 0.458 310 E N -0.073 120.134 120.200 0.012 0.000 2.409 310 E HA 0.047 4.404 4.350 0.011 0.000 0.198 310 E C 0.632 177.210 176.600 -0.038 0.000 1.024 310 E CA 0.376 56.757 56.400 -0.032 0.000 0.861 310 E CB 0.044 29.695 29.700 -0.081 0.000 0.788 310 E HN 0.181 nan 8.360 nan 0.000 0.521 311 L N -0.622 120.601 121.223 0.001 0.000 3.083 311 L HA 0.328 4.674 4.340 0.011 0.000 0.286 311 L C 0.532 177.456 176.870 0.090 0.000 1.307 311 L CA -0.200 54.664 54.840 0.040 0.000 0.897 311 L CB 0.990 43.084 42.059 0.059 0.000 1.306 311 L HN 0.011 nan 8.230 nan 0.000 0.569 312 A N -0.708 122.151 122.820 0.065 0.000 2.324 312 A HA 0.068 4.395 4.320 0.011 0.000 0.220 312 A C 2.169 179.775 177.584 0.037 0.000 1.209 312 A CA -0.013 52.063 52.037 0.064 0.000 0.918 312 A CB 0.126 19.162 19.000 0.061 0.000 0.959 312 A HN 0.270 nan 8.150 nan 0.000 0.507 313 K N 1.398 121.812 120.400 0.022 0.000 2.032 313 K HA -0.192 4.135 4.320 0.011 0.000 0.209 313 K C -0.072 176.526 176.600 -0.004 0.000 1.048 313 K CA 1.504 57.793 56.287 0.004 0.000 0.927 313 K CB -0.668 31.829 32.500 -0.006 0.000 0.712 313 K HN 0.313 nan 8.250 nan 0.000 0.441 314 D N 3.045 123.447 120.400 0.004 0.000 2.536 314 D HA -0.060 4.587 4.640 0.011 0.000 0.260 314 D C -1.521 174.764 176.300 -0.026 0.000 1.270 314 D CA -1.073 52.919 54.000 -0.014 0.000 0.934 314 D CB 1.055 41.870 40.800 0.024 0.000 1.129 314 D HN 0.165 nan 8.370 nan 0.000 0.533 315 P HA -0.122 nan 4.420 nan 0.000 0.225 315 P C 1.077 178.330 177.300 -0.079 0.000 1.148 315 P CA 0.805 63.867 63.100 -0.064 0.000 0.779 315 P CB 0.353 31.999 31.700 -0.090 0.000 0.780 316 R N -0.750 119.650 120.500 -0.167 0.000 2.062 316 R HA 0.008 4.354 4.340 0.011 0.000 0.226 316 R C 2.423 178.754 176.300 0.052 0.000 1.125 316 R CA 0.783 56.724 56.100 -0.265 0.000 0.966 316 R CB -0.915 28.823 30.300 -0.936 0.000 0.861 316 R HN 0.127 nan 8.270 nan 0.000 0.433 317 I N 1.279 121.940 120.570 0.151 0.000 2.163 317 I HA -0.289 3.887 4.170 0.011 0.000 0.243 317 I C 2.472 178.679 176.117 0.150 0.000 1.085 317 I CA 1.648 63.101 61.300 0.255 0.000 1.347 317 I CB -0.422 37.713 38.000 0.225 0.000 1.044 317 I HN 0.185 nan 8.210 nan 0.000 0.408 318 A N -0.030 122.840 122.820 0.084 0.000 1.972 318 A HA -0.148 4.179 4.320 0.011 0.000 0.219 318 A C 2.475 180.091 177.584 0.053 0.000 1.169 318 A CA 1.904 53.973 52.037 0.053 0.000 0.635 318 A CB -1.001 18.015 19.000 0.026 0.000 0.810 318 A HN 0.434 nan 8.150 nan 0.000 0.446 319 A N -1.131 121.725 122.820 0.061 0.000 1.897 319 A HA -0.004 4.323 4.320 0.011 0.000 0.215 319 A C 2.279 179.916 177.584 0.089 0.000 1.181 319 A CA 2.048 54.123 52.037 0.063 0.000 0.620 319 A CB -1.176 17.859 19.000 0.059 0.000 0.821 319 A HN 0.411 nan 8.150 nan 0.000 0.443 320 T N 0.250 114.893 114.554 0.149 0.000 2.684 320 T HA -0.181 4.176 4.350 0.011 0.000 0.267 320 T C 1.912 176.670 174.700 0.098 0.000 1.036 320 T CA 1.821 64.011 62.100 0.150 0.000 1.148 320 T CB -0.270 68.728 68.868 0.217 0.000 0.863 320 T HN 0.246 nan 8.240 nan 0.000 0.436 321 M N 0.979 120.631 119.600 0.088 0.000 2.229 321 M HA 0.050 4.537 4.480 0.011 0.000 0.264 321 M C 2.234 178.548 176.300 0.024 0.000 1.063 321 M CA 0.972 56.302 55.300 0.050 0.000 1.114 321 M CB -1.094 31.529 32.600 0.038 0.000 1.387 321 M HN 0.354 nan 8.290 nan 0.000 0.420 322 E N 0.383 120.600 120.200 0.028 0.000 2.031 322 E HA -0.210 4.147 4.350 0.011 0.000 0.193 322 E C 1.716 178.328 176.600 0.020 0.000 0.994 322 E CA 1.465 57.874 56.400 0.015 0.000 0.800 322 E CB -0.004 29.706 29.700 0.016 0.000 0.752 322 E HN 0.607 nan 8.360 nan 0.000 0.447 323 N N 0.035 118.754 118.700 0.032 0.000 2.043 323 N HA -0.190 4.557 4.740 0.011 0.000 0.193 323 N C 1.912 177.453 175.510 0.052 0.000 1.037 323 N CA 1.303 54.376 53.050 0.037 0.000 0.851 323 N CB -0.211 38.298 38.487 0.037 0.000 1.027 323 N HN 0.172 nan 8.380 nan 0.000 0.422 324 A N 0.764 123.621 122.820 0.061 0.000 1.927 324 A HA -0.261 4.065 4.320 0.011 0.000 0.220 324 A C 2.153 179.762 177.584 0.042 0.000 1.185 324 A CA 1.525 53.607 52.037 0.074 0.000 0.639 324 A CB -0.515 18.527 19.000 0.070 0.000 0.820 324 A HN 0.267 nan 8.150 nan 0.000 0.451 325 Q N -0.744 119.059 119.800 0.006 0.000 2.245 325 Q HA -0.060 4.286 4.340 0.011 0.000 0.201 325 Q C 1.847 177.850 176.000 0.005 0.000 0.955 325 Q CA 0.968 56.759 55.803 -0.020 0.000 0.870 325 Q CB -0.112 28.598 28.738 -0.046 0.000 0.945 325 Q HN 0.592 nan 8.270 nan 0.000 0.461 326 K N -0.228 120.185 120.400 0.020 0.000 2.057 326 K HA -0.025 4.302 4.320 0.011 0.000 0.206 326 K C 1.369 177.995 176.600 0.044 0.000 1.050 326 K CA 0.918 57.221 56.287 0.028 0.000 0.935 326 K CB -0.678 31.839 32.500 0.029 0.000 0.715 326 K HN 0.176 nan 8.250 nan 0.000 0.439 327 G N 0.930 109.769 108.800 0.066 0.000 2.489 327 G HA2 0.148 4.115 3.960 0.011 0.000 0.271 327 G HA3 0.148 4.115 3.960 0.011 0.000 0.271 327 G C -0.612 174.361 174.900 0.120 0.000 1.427 327 G CA -0.316 44.843 45.100 0.097 0.000 1.057 327 G HN 0.116 nan 8.290 nan 0.000 0.532 328 E N -1.494 118.821 120.200 0.192 0.000 2.314 328 E HA 0.298 4.654 4.350 0.011 0.000 0.272 328 E C -1.135 175.703 176.600 0.397 0.000 0.884 328 E CA -0.838 55.707 56.400 0.242 0.000 0.753 328 E CB 2.878 32.718 29.700 0.234 0.000 1.213 328 E HN 0.299 nan 8.360 nan 0.000 0.432 329 I N 2.470 123.231 120.570 0.318 0.000 2.648 329 I HA -0.004 4.173 4.170 0.011 0.000 0.284 329 I C 0.094 176.452 176.117 0.402 0.000 1.153 329 I CA 0.467 61.976 61.300 0.349 0.000 1.426 329 I CB 0.316 38.458 38.000 0.237 0.000 1.381 329 I HN 0.502 nan 8.210 nan 0.000 0.571 330 M N 8.811 128.609 119.600 0.330 0.000 2.248 330 M HA 0.213 4.699 4.480 0.011 0.000 0.337 330 M C -2.089 174.183 176.300 -0.046 0.000 1.121 330 M CA -1.285 53.928 55.300 -0.145 0.000 1.155 330 M CB -0.079 32.268 32.600 -0.422 0.000 1.514 330 M HN 0.383 nan 8.290 nan 0.000 0.452 331 P HA 0.119 nan 4.420 nan 0.000 0.274 331 P C -0.672 176.460 177.300 -0.280 0.000 1.237 331 P CA -0.179 62.594 63.100 -0.546 0.000 0.793 331 P CB 0.317 31.398 31.700 -1.032 0.000 0.977 332 N N 0.958 119.596 118.700 -0.103 0.000 2.282 332 N HA 0.046 4.792 4.740 0.011 0.000 0.185 332 N C 0.698 176.146 175.510 -0.102 0.000 1.099 332 N CA -0.247 52.779 53.050 -0.039 0.000 0.878 332 N CB -0.581 37.994 38.487 0.147 0.000 0.993 332 N HN 0.357 nan 8.380 nan 0.000 0.481 333 I N -2.097 118.413 120.570 -0.099 0.000 2.993 333 I HA 0.085 4.262 4.170 0.011 0.000 0.301 333 I C -1.634 174.382 176.117 -0.169 0.000 1.229 333 I CA -1.352 59.902 61.300 -0.076 0.000 1.435 333 I CB 0.246 38.181 38.000 -0.109 0.000 1.328 333 I HN -0.181 nan 8.210 nan 0.000 0.584 334 P HA -0.169 nan 4.420 nan 0.000 0.219 334 P C 1.043 178.272 177.300 -0.118 0.000 1.146 334 P CA 1.346 64.355 63.100 -0.151 0.000 0.808 334 P CB 0.021 31.664 31.700 -0.095 0.000 0.779 335 Q N -1.918 117.784 119.800 -0.163 0.000 2.437 335 Q HA -0.025 4.321 4.340 0.011 0.000 0.210 335 Q C 1.931 177.966 176.000 0.059 0.000 0.972 335 Q CA 0.949 56.685 55.803 -0.111 0.000 0.903 335 Q CB -0.881 27.674 28.738 -0.305 0.000 0.967 335 Q HN 0.232 nan 8.270 nan 0.000 0.486 336 M N -0.311 119.294 119.600 0.009 0.000 2.082 336 M HA -0.192 4.294 4.480 0.011 0.000 0.258 336 M C 2.130 178.550 176.300 0.202 0.000 1.069 336 M CA 1.471 56.827 55.300 0.095 0.000 1.102 336 M CB -1.316 31.277 32.600 -0.011 0.000 1.336 336 M HN 0.264 nan 8.290 nan 0.000 0.404 337 S N 0.229 116.026 115.700 0.161 0.000 2.381 337 S HA -0.218 4.259 4.470 0.011 0.000 0.230 337 S C 1.964 176.693 174.600 0.215 0.000 1.052 337 S CA 2.017 60.328 58.200 0.185 0.000 1.068 337 S CB -0.201 63.029 63.200 0.049 0.000 0.918 337 S HN 0.557 nan 8.310 nan 0.000 0.448 338 A N 0.378 123.298 122.820 0.166 0.000 1.873 338 A HA 0.031 4.358 4.320 0.011 0.000 0.215 338 A C 1.956 179.671 177.584 0.218 0.000 1.186 338 A CA 1.581 53.724 52.037 0.175 0.000 0.616 338 A CB -1.088 17.990 19.000 0.130 0.000 0.823 338 A HN 0.683 nan 8.150 nan 0.000 0.442 339 F N -0.393 119.576 119.950 0.032 0.000 2.063 339 F HA -0.271 4.260 4.527 0.007 0.000 0.298 339 F C 2.009 177.688 175.800 -0.202 0.000 1.109 339 F CA 2.032 59.918 58.000 -0.190 0.000 1.212 339 F CB -0.691 38.039 39.000 -0.450 0.000 0.973 339 F HN 0.406 nan 8.300 nan 0.000 0.480 340 W N -1.071 120.137 121.300 -0.153 0.000 2.338 340 W HA -0.231 4.438 4.660 0.015 0.000 0.304 340 W C 2.535 178.970 176.519 -0.141 0.000 1.212 340 W CA 1.456 58.657 57.345 -0.240 0.000 1.264 340 W CB -1.151 28.294 29.460 -0.025 0.000 1.142 340 W HN 0.240 nan 8.180 nan 0.000 0.512 341 Y N 1.380 121.743 120.300 0.105 0.000 2.070 341 Y HA -0.322 4.235 4.550 0.011 0.000 0.280 341 Y C 2.398 178.290 175.900 -0.013 0.000 1.148 341 Y CA 2.454 60.583 58.100 0.049 0.000 1.125 341 Y CB -1.053 37.431 38.460 0.041 0.000 0.975 341 Y HN -0.082 nan 8.280 nan 0.000 0.492 342 A N -0.246 122.589 122.820 0.024 0.000 1.884 342 A HA -0.257 4.069 4.320 0.011 0.000 0.219 342 A C 2.307 179.764 177.584 -0.211 0.000 1.197 342 A CA 2.860 54.842 52.037 -0.093 0.000 0.637 342 A CB -1.477 17.508 19.000 -0.026 0.000 0.827 342 A HN 0.395 nan 8.150 nan 0.000 0.450 343 V N -0.354 119.387 119.914 -0.289 0.000 2.591 343 V HA -0.158 3.969 4.120 0.011 0.000 0.249 343 V C 2.572 178.617 176.094 -0.082 0.000 1.053 343 V CA 1.966 64.138 62.300 -0.213 0.000 1.068 343 V CB -0.839 30.750 31.823 -0.390 0.000 0.689 343 V HN 0.668 nan 8.190 nan 0.000 0.462 344 R N 0.358 120.815 120.500 -0.072 0.000 2.070 344 R HA -0.163 4.184 4.340 0.011 0.000 0.233 344 R C 2.393 178.633 176.300 -0.101 0.000 1.137 344 R CA 2.211 58.297 56.100 -0.023 0.000 0.945 344 R CB -0.594 29.709 30.300 0.006 0.000 0.845 344 R HN 0.502 nan 8.270 nan 0.000 0.430 345 T N 0.901 115.304 114.554 -0.251 0.000 2.635 345 T HA -0.206 4.150 4.350 0.011 0.000 0.267 345 T C 1.881 176.504 174.700 -0.129 0.000 1.040 345 T CA 1.652 63.603 62.100 -0.249 0.000 1.156 345 T CB -0.523 68.086 68.868 -0.432 0.000 0.863 345 T HN 0.500 nan 8.240 nan 0.000 0.430 346 A N 0.912 123.664 122.820 -0.114 0.000 1.865 346 A HA -0.091 4.235 4.320 0.011 0.000 0.217 346 A C 2.648 180.218 177.584 -0.024 0.000 1.191 346 A CA 1.765 53.768 52.037 -0.057 0.000 0.623 346 A CB -1.174 17.798 19.000 -0.046 0.000 0.826 346 A HN 0.348 nan 8.150 nan 0.000 0.444 347 V N -0.226 119.687 119.914 -0.003 0.000 2.261 347 V HA -0.266 3.860 4.120 0.011 0.000 0.246 347 V C 2.444 178.543 176.094 0.009 0.000 1.047 347 V CA 2.146 64.461 62.300 0.024 0.000 1.015 347 V CB -0.649 31.220 31.823 0.077 0.000 0.642 347 V HN 0.563 nan 8.190 nan 0.000 0.446 348 I N 0.313 120.884 120.570 0.001 0.000 2.179 348 I HA -0.239 3.938 4.170 0.011 0.000 0.242 348 I C 2.352 178.459 176.117 -0.016 0.000 1.088 348 I CA 1.495 62.791 61.300 -0.007 0.000 1.357 348 I CB -0.428 37.566 38.000 -0.010 0.000 1.051 348 I HN 0.324 nan 8.210 nan 0.000 0.409 349 N N 0.628 119.313 118.700 -0.025 0.000 2.223 349 N HA -0.128 4.619 4.740 0.011 0.000 0.185 349 N C 1.758 177.260 175.510 -0.014 0.000 1.016 349 N CA 1.466 54.503 53.050 -0.022 0.000 0.863 349 N CB -0.238 38.232 38.487 -0.028 0.000 0.983 349 N HN 0.406 nan 8.380 nan 0.000 0.429 350 A N 0.751 123.564 122.820 -0.012 0.000 1.854 350 A HA 0.151 4.478 4.320 0.011 0.000 0.214 350 A C 2.280 179.860 177.584 -0.007 0.000 1.192 350 A CA 1.573 53.605 52.037 -0.008 0.000 0.611 350 A CB -0.907 18.089 19.000 -0.006 0.000 0.832 350 A HN 0.256 nan 8.150 nan 0.000 0.442 351 A N 0.284 123.099 122.820 -0.008 0.000 2.076 351 A HA -0.053 4.273 4.320 0.011 0.000 0.220 351 A C 2.208 179.784 177.584 -0.013 0.000 1.160 351 A CA 2.126 54.156 52.037 -0.012 0.000 0.653 351 A CB -0.708 18.281 19.000 -0.018 0.000 0.801 351 A HN 0.994 nan 8.150 nan 0.000 0.455 352 S N -2.743 112.950 115.700 -0.012 0.000 2.556 352 S HA 0.405 4.881 4.470 0.011 0.000 0.216 352 S C 1.485 176.080 174.600 -0.009 0.000 0.970 352 S CA 0.983 59.176 58.200 -0.011 0.000 0.912 352 S CB -0.064 63.129 63.200 -0.011 0.000 0.790 352 S HN 1.792 nan 8.310 nan 0.000 0.504 353 G N 2.377 111.173 108.800 -0.007 0.000 2.257 353 G HA2 -0.464 3.502 3.960 0.011 0.000 0.267 353 G HA3 -0.464 3.502 3.960 0.011 0.000 0.267 353 G C 0.948 175.845 174.900 -0.005 0.000 0.984 353 G CA 0.689 45.786 45.100 -0.005 0.000 0.626 353 G HN 0.597 nan 8.290 nan 0.000 0.540 354 R N 0.270 120.766 120.500 -0.006 0.000 2.198 354 R HA -0.083 4.264 4.340 0.011 0.000 0.258 354 R C 1.166 177.463 176.300 -0.005 0.000 1.173 354 R CA 2.605 58.702 56.100 -0.006 0.000 0.991 354 R CB -0.081 30.214 30.300 -0.008 0.000 0.879 354 R HN 0.633 nan 8.270 nan 0.000 0.460 355 Q N -1.849 117.947 119.800 -0.005 0.000 2.522 355 Q HA 0.198 4.544 4.340 0.011 0.000 0.285 355 Q C -1.333 174.666 176.000 -0.003 0.000 0.982 355 Q CA -0.390 55.411 55.803 -0.004 0.000 0.805 355 Q CB 2.083 30.818 28.738 -0.006 0.000 1.457 355 Q HN 0.267 nan 8.270 nan 0.000 0.394 356 T N -2.184 112.369 114.554 -0.002 0.000 2.882 356 T HA 0.258 4.614 4.350 0.011 0.000 0.287 356 T C 1.275 175.974 174.700 -0.002 0.000 1.014 356 T CA -0.575 61.525 62.100 -0.001 0.000 1.049 356 T CB 0.877 69.745 68.868 0.001 0.000 1.001 356 T HN 0.347 nan 8.240 nan 0.000 0.525 357 V N 1.737 121.650 119.914 -0.002 0.000 2.252 357 V HA -0.210 3.916 4.120 0.011 0.000 0.249 357 V C 2.469 178.561 176.094 -0.003 0.000 1.056 357 V CA 2.485 64.783 62.300 -0.004 0.000 1.022 357 V CB -0.994 30.826 31.823 -0.004 0.000 0.641 357 V HN 0.930 nan 8.190 nan 0.000 0.445 358 D N -0.332 120.067 120.400 -0.000 0.000 2.108 358 D HA -0.197 4.450 4.640 0.011 0.000 0.190 358 D C 2.202 178.503 176.300 0.002 0.000 0.995 358 D CA 1.741 55.742 54.000 0.001 0.000 0.834 358 D CB -0.342 40.459 40.800 0.003 0.000 0.967 358 D HN 0.541 nan 8.370 nan 0.000 0.446 359 E N 0.213 120.415 120.200 0.003 0.000 2.065 359 E HA -0.277 4.079 4.350 0.011 0.000 0.201 359 E C 2.037 178.639 176.600 0.002 0.000 1.016 359 E CA 1.385 57.788 56.400 0.003 0.000 0.818 359 E CB -0.181 29.520 29.700 0.002 0.000 0.749 359 E HN 0.267 nan 8.360 nan 0.000 0.453 360 A N 0.970 123.788 122.820 -0.002 0.000 1.841 360 A HA -0.193 4.133 4.320 0.011 0.000 0.216 360 A C 2.208 179.789 177.584 -0.006 0.000 1.199 360 A CA 1.472 53.504 52.037 -0.007 0.000 0.621 360 A CB -0.869 18.125 19.000 -0.011 0.000 0.835 360 A HN 0.183 nan 8.150 nan 0.000 0.445 361 L N -0.695 120.526 121.223 -0.003 0.000 2.275 361 L HA -0.161 4.185 4.340 0.011 0.000 0.215 361 L C 2.493 179.366 176.870 0.005 0.000 1.119 361 L CA 1.577 56.417 54.840 0.000 0.000 0.790 361 L CB -0.421 41.637 42.059 -0.001 0.000 0.919 361 L HN 0.508 nan 8.230 nan 0.000 0.443 362 K N 0.605 121.009 120.400 0.007 0.000 2.009 362 K HA -0.219 4.108 4.320 0.011 0.000 0.210 362 K C 1.675 178.287 176.600 0.020 0.000 1.049 362 K CA 1.989 58.284 56.287 0.014 0.000 0.929 362 K CB -0.000 32.508 32.500 0.014 0.000 0.714 362 K HN 0.150 nan 8.250 nan 0.000 0.440 363 D N 0.295 120.706 120.400 0.018 0.000 2.104 363 D HA -0.161 4.485 4.640 0.011 0.000 0.194 363 D C 1.838 178.157 176.300 0.030 0.000 0.994 363 D CA 1.534 55.550 54.000 0.027 0.000 0.830 363 D CB -0.490 40.322 40.800 0.021 0.000 0.959 363 D HN 0.397 nan 8.370 nan 0.000 0.452 364 A N 0.707 123.534 122.820 0.011 0.000 1.892 364 A HA -0.313 4.014 4.320 0.011 0.000 0.218 364 A C 2.177 179.776 177.584 0.025 0.000 1.188 364 A CA 2.399 54.438 52.037 0.002 0.000 0.631 364 A CB -0.855 18.136 19.000 -0.015 0.000 0.822 364 A HN 0.241 nan 8.150 nan 0.000 0.447 365 Q N -0.345 119.471 119.800 0.027 0.000 2.084 365 Q HA -0.137 4.210 4.340 0.011 0.000 0.202 365 Q C 1.976 178.010 176.000 0.056 0.000 0.978 365 Q CA 2.764 58.588 55.803 0.034 0.000 0.844 365 Q CB -0.740 28.012 28.738 0.023 0.000 0.898 365 Q HN 0.629 nan 8.270 nan 0.000 0.426 366 T N -0.161 114.427 114.554 0.056 0.000 2.812 366 T HA -0.043 4.314 4.350 0.011 0.000 0.264 366 T C 1.420 176.167 174.700 0.077 0.000 1.042 366 T CA 1.388 63.527 62.100 0.065 0.000 1.140 366 T CB -0.409 68.494 68.868 0.059 0.000 0.870 366 T HN 0.453 nan 8.240 nan 0.000 0.445 367 N N 1.074 119.827 118.700 0.088 0.000 2.244 367 N HA -0.059 4.687 4.740 0.011 0.000 0.183 367 N C 1.967 177.554 175.510 0.130 0.000 1.016 367 N CA 1.107 54.228 53.050 0.118 0.000 0.866 367 N CB -0.078 38.519 38.487 0.184 0.000 0.980 367 N HN 0.267 nan 8.380 nan 0.000 0.430 368 S N 0.210 115.986 115.700 0.127 0.000 2.406 368 S HA 0.008 4.485 4.470 0.011 0.000 0.228 368 S C 1.067 175.808 174.600 0.235 0.000 1.020 368 S CA 0.373 58.680 58.200 0.178 0.000 0.965 368 S CB 0.067 63.340 63.200 0.121 0.000 0.798 368 S HN 0.149 nan 8.310 nan 0.000 0.488 369 S N 2.183 117.983 115.700 0.167 0.000 2.608 369 S HA 0.305 4.782 4.470 0.011 0.000 0.261 369 S C 0.541 175.213 174.600 0.120 0.000 1.314 369 S CA -0.619 57.681 58.200 0.167 0.000 0.992 369 S CB 0.636 63.907 63.200 0.119 0.000 0.935 369 S HN 0.598 nan 8.310 nan 0.000 0.564 370 S N 0.267 116.026 115.700 0.100 0.000 2.562 370 S HA 0.350 4.826 4.470 0.011 0.000 0.281 370 S C -0.393 174.226 174.600 0.032 0.000 1.333 370 S CA -0.700 57.530 58.200 0.049 0.000 1.052 370 S CB 0.724 63.951 63.200 0.045 0.000 0.884 370 S HN 0.540 nan 8.310 nan 0.000 0.506 371 V N 4.792 124.700 119.914 -0.009 0.000 2.409 371 V HA 0.588 4.714 4.120 0.011 0.000 0.291 371 V C -2.263 173.840 176.094 0.015 0.000 1.020 371 V CA -2.085 60.202 62.300 -0.021 0.000 0.848 371 V CB 1.531 33.279 31.823 -0.125 0.000 0.990 371 V HN 1.032 nan 8.190 nan 0.000 0.430 372 P HA 0.409 nan 4.420 nan 0.000 0.276 372 P C 0.615 178.034 177.300 0.199 0.000 1.252 372 P CA 0.760 63.928 63.100 0.114 0.000 0.802 372 P CB 1.331 33.091 31.700 0.100 0.000 1.035 373 G N 1.643 110.565 108.800 0.203 0.000 2.155 373 G HA2 -0.336 3.631 3.960 0.011 0.000 0.257 373 G HA3 -0.336 3.631 3.960 0.011 0.000 0.257 373 G C 1.148 176.227 174.900 0.298 0.000 0.983 373 G CA 0.638 45.894 45.100 0.260 0.000 0.676 373 G HN 0.805 nan 8.290 nan 0.000 0.528 374 R N 0.003 120.644 120.500 0.236 0.000 2.096 374 R HA 0.045 4.391 4.340 0.011 0.000 0.235 374 R C 2.525 178.870 176.300 0.075 0.000 1.127 374 R CA 1.924 58.106 56.100 0.137 0.000 0.968 374 R CB -0.955 29.326 30.300 -0.032 0.000 0.861 374 R HN 0.603 nan 8.270 nan 0.000 0.440 375 G N 0.244 109.098 108.800 0.090 0.000 2.448 375 G HA2 -0.245 3.721 3.960 0.011 0.000 0.219 375 G HA3 -0.245 3.721 3.960 0.011 0.000 0.219 375 G C 1.426 176.389 174.900 0.105 0.000 1.127 375 G CA 0.734 45.877 45.100 0.072 0.000 0.766 375 G HN 0.418 nan 8.290 nan 0.000 0.552 376 S N -0.649 115.156 115.700 0.175 0.000 2.522 376 S HA 0.124 4.600 4.470 0.011 0.000 0.227 376 S C 1.888 176.689 174.600 0.335 0.000 0.986 376 S CA 0.139 58.492 58.200 0.255 0.000 0.929 376 S CB 0.015 63.435 63.200 0.368 0.000 0.769 376 S HN 0.229 nan 8.310 nan 0.000 0.529 377 I N 0.458 121.140 120.570 0.187 0.000 3.366 377 I HA 0.253 4.429 4.170 0.011 0.000 0.267 377 I C 0.638 176.703 176.117 -0.086 0.000 1.149 377 I CA 0.407 61.760 61.300 0.088 0.000 1.436 377 I CB -1.044 36.874 38.000 -0.136 0.000 1.379 377 I HN 0.148 nan 8.210 nan 0.000 0.460 378 E N 1.317 121.387 120.200 -0.216 0.000 2.354 378 E HA 0.414 4.770 4.350 0.011 0.000 0.269 378 E C 0.588 177.141 176.600 -0.077 0.000 1.036 378 E CA 0.616 56.892 56.400 -0.207 0.000 0.876 378 E CB 0.977 30.541 29.700 -0.226 0.000 1.009 378 E HN 0.422 nan 8.360 nan 0.000 0.416 379 G N 2.459 111.211 108.800 -0.081 0.000 2.659 379 G HA2 -0.265 3.701 3.960 0.011 0.000 0.214 379 G HA3 -0.265 3.701 3.960 0.011 0.000 0.214 379 G C 0.709 175.419 174.900 -0.316 0.000 1.191 379 G CA -0.074 44.946 45.100 -0.133 0.000 1.141 379 G HN 0.540 nan 8.290 nan 0.000 0.581 380 R N 1.588 121.899 120.500 -0.315 0.000 2.091 380 R HA -0.067 4.280 4.340 0.011 0.000 0.238 380 R C -0.217 175.882 176.300 -0.336 0.000 1.136 380 R CA 2.304 58.103 56.100 -0.502 0.000 0.959 380 R CB -1.044 29.181 30.300 -0.125 0.000 0.856 380 R HN 0.371 nan 8.270 nan 0.000 0.437 381 P HA -0.159 nan 4.420 nan 0.000 0.216 381 P C 0.490 178.005 177.300 0.359 0.000 1.150 381 P CA 1.272 64.503 63.100 0.218 0.000 0.843 381 P CB -0.065 31.877 31.700 0.404 0.000 0.787 382 E N -1.484 118.836 120.200 0.200 0.000 2.339 382 E HA -0.197 4.160 4.350 0.011 0.000 0.201 382 E C 1.583 178.364 176.600 0.301 0.000 1.015 382 E CA 0.661 57.187 56.400 0.210 0.000 0.841 382 E CB -0.672 29.061 29.700 0.055 0.000 0.754 382 E HN 0.378 nan 8.360 nan 0.000 0.508 383 F N 0.299 120.374 119.950 0.209 0.000 2.250 383 F HA -0.205 4.329 4.527 0.011 0.000 0.301 383 F C 2.412 178.283 175.800 0.117 0.000 1.077 383 F CA 0.082 58.157 58.000 0.126 0.000 1.348 383 F CB -0.101 38.949 39.000 0.083 0.000 1.040 383 F HN 0.098 nan 8.300 nan 0.000 0.509 384 A N -0.878 122.144 122.820 0.336 0.000 2.131 384 A HA -0.223 4.103 4.320 0.011 0.000 0.220 384 A C 0.392 178.071 177.584 0.158 0.000 1.158 384 A CA 0.829 52.958 52.037 0.152 0.000 0.665 384 A CB -0.931 18.041 19.000 -0.045 0.000 0.795 384 A HN 0.437 nan 8.150 nan 0.000 0.460 385 Y N 0.753 121.128 120.300 0.125 0.000 2.342 385 Y HA 0.512 5.069 4.550 0.011 0.000 0.338 385 Y C -0.365 175.558 175.900 0.037 0.000 0.965 385 Y CA -2.303 55.817 58.100 0.034 0.000 1.159 385 Y CB 0.403 38.858 38.460 -0.009 0.000 1.157 385 Y HN 0.208 nan 8.280 nan 0.000 0.486 386 N N 8.549 127.033 118.700 -0.360 0.000 2.462 386 N HA 0.337 5.083 4.740 0.011 0.000 0.242 386 N C -2.305 172.787 175.510 -0.697 0.000 1.010 386 N CA -2.319 50.493 53.050 -0.396 0.000 0.939 386 N CB 1.231 39.611 38.487 -0.178 0.000 1.127 386 N HN 0.382 nan 8.380 nan 0.000 0.509 387 P HA 0.001 nan 4.420 nan 0.000 0.244 387 P C -0.390 176.769 177.300 -0.236 0.000 1.211 387 P CA 0.563 63.283 63.100 -0.632 0.000 0.760 387 P CB 0.520 32.019 31.700 -0.334 0.000 0.961 388 D N -0.195 120.089 120.400 -0.193 0.000 2.320 388 D HA -0.066 4.581 4.640 0.011 0.000 0.228 388 D C 2.074 178.344 176.300 -0.049 0.000 0.978 388 D CA 1.928 55.873 54.000 -0.093 0.000 0.905 388 D CB -0.787 39.964 40.800 -0.080 0.000 1.051 388 D HN 0.231 nan 8.370 nan 0.000 0.471 389 T N -2.407 112.119 114.554 -0.047 0.000 2.894 389 T HA 0.247 4.604 4.350 0.011 0.000 0.258 389 T C 1.762 176.498 174.700 0.060 0.000 1.043 389 T CA 1.182 63.284 62.100 0.003 0.000 1.141 389 T CB 0.082 68.954 68.868 0.006 0.000 0.873 389 T HN 0.268 nan 8.240 nan 0.000 0.449 390 G N 1.251 110.093 108.800 0.070 0.000 2.144 390 G HA2 -0.148 3.818 3.960 0.011 0.000 0.218 390 G HA3 -0.148 3.818 3.960 0.011 0.000 0.218 390 G C -0.247 174.909 174.900 0.425 0.000 0.988 390 G CA -0.210 45.098 45.100 0.346 0.000 0.659 390 G HN 0.555 nan 8.290 nan 0.000 0.522 391 E N -0.274 120.043 120.200 0.195 0.000 2.349 391 E HA 0.640 4.996 4.350 0.011 0.000 0.262 391 E C 0.348 177.015 176.600 0.112 0.000 1.088 391 E CA -0.272 56.219 56.400 0.151 0.000 0.899 391 E CB 1.492 31.231 29.700 0.064 0.000 1.044 391 E HN 0.396 nan 8.360 nan 0.000 0.420 392 I N 1.614 122.157 120.570 -0.045 0.000 2.436 392 I HA 0.162 4.338 4.170 0.011 0.000 0.289 392 I C 0.242 176.066 176.117 -0.488 0.000 1.010 392 I CA -0.421 60.680 61.300 -0.331 0.000 1.098 392 I CB 1.499 39.042 38.000 -0.761 0.000 1.266 392 I HN 0.280 nan 8.210 nan 0.000 0.434 393 N N 5.245 123.746 118.700 -0.332 0.000 2.415 393 N HA 0.130 4.876 4.740 0.011 0.000 0.246 393 N C 0.021 175.381 175.510 -0.251 0.000 1.078 393 N CA -0.398 52.526 53.050 -0.211 0.000 0.942 393 N CB 0.576 39.025 38.487 -0.064 0.000 1.140 393 N HN 0.579 nan 8.380 nan 0.000 0.501 394 W N 2.004 123.323 121.300 0.032 0.000 3.204 394 W HA 0.095 4.761 4.660 0.010 0.000 0.249 394 W C 0.402 176.922 176.519 0.002 0.000 1.322 394 W CA -0.544 56.779 57.345 -0.036 0.000 1.593 394 W CB 0.517 29.960 29.460 -0.028 0.000 1.122 394 W HN 0.515 nan 8.180 nan 0.000 0.710 395 D N -1.178 119.355 120.400 0.221 0.000 2.469 395 D HA 0.031 4.678 4.640 0.011 0.000 0.213 395 D C 0.449 176.813 176.300 0.106 0.000 1.135 395 D CA 0.017 54.141 54.000 0.206 0.000 0.834 395 D CB -0.538 40.377 40.800 0.193 0.000 1.009 395 D HN -0.098 nan 8.370 nan 0.000 0.507 396 C N 4.153 123.492 119.300 0.064 0.000 2.523 396 C HA 0.005 4.471 4.460 0.011 0.000 0.406 396 C C -0.489 174.534 174.990 0.056 0.000 1.449 396 C CA -0.991 58.058 59.018 0.052 0.000 1.588 396 C CB 0.464 28.232 27.740 0.045 0.000 2.514 396 C HN 0.177 nan 8.230 nan 0.000 0.606 397 P HA -0.086 nan 4.420 nan 0.000 0.221 397 P C 1.568 178.901 177.300 0.056 0.000 1.145 397 P CA 1.916 65.044 63.100 0.047 0.000 0.795 397 P CB -0.617 31.108 31.700 0.043 0.000 0.775 398 C N -2.023 117.333 119.300 0.093 0.000 2.419 398 C HA 0.002 4.468 4.460 0.011 0.000 0.283 398 C C 2.590 177.631 174.990 0.086 0.000 1.373 398 C CA -0.041 59.054 59.018 0.129 0.000 1.781 398 C CB -2.301 25.584 27.740 0.242 0.000 1.886 398 C HN 0.082 nan 8.230 nan 0.000 0.520 399 L N 1.396 122.645 121.223 0.044 0.000 2.478 399 L HA 0.185 4.531 4.340 0.011 0.000 0.223 399 L C 2.111 178.924 176.870 -0.094 0.000 1.140 399 L CA 0.952 55.784 54.840 -0.014 0.000 0.842 399 L CB -1.033 40.996 42.059 -0.049 0.000 0.953 399 L HN 0.597 nan 8.230 nan 0.000 0.452 400 G N 0.409 109.182 108.800 -0.045 0.000 2.323 400 G HA2 -0.237 3.730 3.960 0.011 0.000 0.292 400 G HA3 -0.237 3.730 3.960 0.011 0.000 0.292 400 G C 1.033 175.871 174.900 -0.103 0.000 1.040 400 G CA 0.464 45.527 45.100 -0.061 0.000 0.942 400 G HN 0.655 nan 8.290 nan 0.000 0.506 401 G N -1.397 107.349 108.800 -0.089 0.000 2.220 401 G HA2 -0.346 3.621 3.960 0.011 0.000 0.269 401 G HA3 -0.346 3.621 3.960 0.011 0.000 0.269 401 G C 1.395 176.201 174.900 -0.156 0.000 0.977 401 G CA 1.220 46.278 45.100 -0.070 0.000 0.634 401 G HN 0.810 nan 8.290 nan 0.000 0.539 402 M N 0.358 119.756 119.600 -0.337 0.000 2.346 402 M HA 0.041 4.527 4.480 0.011 0.000 0.263 402 M C 2.750 178.711 176.300 -0.565 0.000 1.064 402 M CA 1.781 56.748 55.300 -0.555 0.000 1.083 402 M CB -1.028 30.852 32.600 -1.200 0.000 1.399 402 M HN 0.679 nan 8.290 nan 0.000 0.435 403 A N -0.948 121.583 122.820 -0.482 0.000 2.119 403 A HA -0.031 4.296 4.320 0.011 0.000 0.216 403 A C 0.238 177.523 177.584 -0.499 0.000 1.152 403 A CA 0.676 52.479 52.037 -0.390 0.000 0.708 403 A CB -0.508 18.284 19.000 -0.347 0.000 0.805 403 A HN 0.563 nan 8.150 nan 0.000 0.460 404 H N -2.204 116.844 119.070 -0.038 0.000 2.637 404 H HA 0.598 5.160 4.556 0.011 0.000 0.363 404 H C 0.347 175.660 175.328 -0.024 0.000 1.131 404 H CA -0.091 55.938 56.048 -0.032 0.000 1.183 404 H CB 1.765 31.516 29.762 -0.017 0.000 1.637 404 H HN 0.552 nan 8.280 nan 0.000 0.531 405 G N 1.715 110.554 108.800 0.065 0.000 2.355 405 G HA2 -0.117 3.849 3.960 0.011 0.000 0.619 405 G HA3 -0.117 3.849 3.960 0.011 0.000 0.619 405 G C -2.258 172.555 174.900 -0.145 0.000 1.337 405 G CA -1.042 44.023 45.100 -0.059 0.000 0.993 405 G HN 0.465 nan 8.290 nan 0.000 0.599 406 P HA 0.048 nan 4.420 nan 0.000 0.216 406 P C 1.418 178.625 177.300 -0.154 0.000 1.150 406 P CA 1.702 64.526 63.100 -0.460 0.000 0.843 406 P CB 0.157 31.054 31.700 -1.339 0.000 0.787 407 c N -1.593 117.035 118.600 0.047 0.000 2.778 407 c HA 0.382 4.959 4.570 0.011 0.000 0.294 407 c C 2.456 176.598 174.090 0.087 0.000 1.331 407 c CA -0.217 56.160 56.329 0.080 0.000 1.741 407 c CB -1.256 41.271 42.510 0.028 0.000 2.106 407 c HN 0.279 nan 8.230 nan 0.000 0.603 408 G N 1.186 110.023 108.800 0.060 0.000 2.491 408 G HA2 -0.224 3.743 3.960 0.011 0.000 0.218 408 G HA3 -0.224 3.743 3.960 0.011 0.000 0.218 408 G C 1.578 176.457 174.900 -0.035 0.000 1.180 408 G CA 0.941 46.051 45.100 0.016 0.000 0.774 408 G HN 0.460 nan 8.290 nan 0.000 0.562 409 E N 0.742 120.906 120.200 -0.060 0.000 2.097 409 E HA -0.138 4.218 4.350 0.011 0.000 0.196 409 E C 2.555 179.109 176.600 -0.076 0.000 1.000 409 E CA 1.368 57.712 56.400 -0.093 0.000 0.804 409 E CB -0.250 29.423 29.700 -0.046 0.000 0.740 409 E HN 0.520 nan 8.360 nan 0.000 0.454 410 E N -0.094 120.088 120.200 -0.030 0.000 2.047 410 E HA -0.131 4.226 4.350 0.011 0.000 0.191 410 E C 1.800 178.352 176.600 -0.081 0.000 0.987 410 E CA 0.814 57.194 56.400 -0.033 0.000 0.799 410 E CB -0.488 29.159 29.700 -0.088 0.000 0.752 410 E HN 0.260 nan 8.360 nan 0.000 0.449 411 F N 1.891 121.735 119.950 -0.178 0.000 2.126 411 F HA -0.229 4.304 4.527 0.011 0.000 0.299 411 F C 1.724 177.450 175.800 -0.124 0.000 1.096 411 F CA 1.590 59.505 58.000 -0.141 0.000 1.255 411 F CB 0.030 39.005 39.000 -0.042 0.000 0.997 411 F HN -0.147 nan 8.300 nan 0.000 0.479 412 K N -0.226 120.000 120.400 -0.290 0.000 2.063 412 K HA -0.203 4.124 4.320 0.011 0.000 0.208 412 K C 2.490 178.965 176.600 -0.208 0.000 1.048 412 K CA 1.487 57.435 56.287 -0.566 0.000 0.928 412 K CB -0.620 31.363 32.500 -0.862 0.000 0.713 412 K HN 0.305 nan 8.250 nan 0.000 0.442 413 S N 0.515 116.119 115.700 -0.161 0.000 2.353 413 S HA -0.201 4.275 4.470 0.011 0.000 0.222 413 S C 2.052 176.591 174.600 -0.101 0.000 1.035 413 S CA 1.505 59.660 58.200 -0.075 0.000 1.025 413 S CB -0.222 62.944 63.200 -0.055 0.000 0.902 413 S HN 0.404 nan 8.310 nan 0.000 0.440 414 A N 0.543 123.212 122.820 -0.252 0.000 1.858 414 A HA 0.006 4.332 4.320 0.011 0.000 0.216 414 A C 2.011 179.359 177.584 -0.393 0.000 1.190 414 A CA 1.649 53.412 52.037 -0.456 0.000 0.617 414 A CB -1.236 17.252 19.000 -0.853 0.000 0.827 414 A HN 0.646 nan 8.150 nan 0.000 0.443 415 F N 1.954 121.546 119.950 -0.597 0.000 2.043 415 F HA -0.282 4.251 4.527 0.011 0.000 0.297 415 F C 2.921 178.620 175.800 -0.169 0.000 1.121 415 F CA 2.661 60.405 58.000 -0.427 0.000 1.199 415 F CB -0.363 38.244 39.000 -0.655 0.000 0.968 415 F HN 0.337 nan 8.300 nan 0.000 0.478 416 S N -0.549 115.268 115.700 0.195 0.000 2.370 416 S HA -0.312 4.164 4.470 0.011 0.000 0.226 416 S C 2.343 176.900 174.600 -0.072 0.000 1.033 416 S CA 1.183 59.394 58.200 0.019 0.000 1.011 416 S CB -1.720 61.693 63.200 0.355 0.000 0.852 416 S HN 0.664 nan 8.310 nan 0.000 0.457 417 c N 0.993 119.630 118.600 0.061 0.000 2.393 417 c HA -0.103 4.473 4.570 0.011 0.000 0.276 417 c C 2.397 176.514 174.090 0.045 0.000 1.215 417 c CA 1.343 57.732 56.329 0.100 0.000 1.743 417 c CB -1.825 40.756 42.510 0.120 0.000 2.044 417 c HN 0.690 nan 8.230 nan 0.000 0.464 418 F N 0.220 120.110 119.950 -0.100 0.000 2.234 418 F HA 0.014 4.547 4.527 0.010 0.000 0.299 418 F C 2.114 177.732 175.800 -0.304 0.000 1.087 418 F CA 1.787 59.724 58.000 -0.106 0.000 1.340 418 F CB -0.438 38.586 39.000 0.041 0.000 1.031 418 F HN 0.087 nan 8.300 nan 0.000 0.500 419 V N -0.481 119.107 119.914 -0.544 0.000 2.591 419 V HA -0.243 3.883 4.120 0.011 0.000 0.249 419 V C 1.646 177.194 176.094 -0.910 0.000 1.053 419 V CA 1.636 63.408 62.300 -0.880 0.000 1.068 419 V CB -0.558 30.546 31.823 -1.199 0.000 0.689 419 V HN 0.474 nan 8.190 nan 0.000 0.462 420 Y N -0.588 119.408 120.300 -0.508 0.000 2.519 420 Y HA 0.154 4.710 4.550 0.010 0.000 0.287 420 Y C 1.739 177.490 175.900 -0.248 0.000 1.128 420 Y CA 0.350 58.251 58.100 -0.333 0.000 1.282 420 Y CB 0.159 38.502 38.460 -0.196 0.000 1.027 420 Y HN 0.191 nan 8.280 nan 0.000 0.551 421 S N 1.212 116.801 115.700 -0.185 0.000 2.525 421 S HA -0.085 4.392 4.470 0.011 0.000 0.285 421 S C 0.892 175.379 174.600 -0.188 0.000 1.283 421 S CA -0.177 57.915 58.200 -0.181 0.000 1.072 421 S CB 0.641 63.686 63.200 -0.258 0.000 0.867 421 S HN 0.482 nan 8.310 nan 0.000 0.492 422 E N 3.473 123.607 120.200 -0.109 0.000 2.481 422 E HA 0.383 4.739 4.350 0.011 0.000 0.198 422 E C 0.611 177.156 176.600 -0.091 0.000 1.027 422 E CA 0.101 56.448 56.400 -0.088 0.000 0.900 422 E CB 0.365 30.038 29.700 -0.044 0.000 0.993 422 E HN 0.800 nan 8.360 nan 0.000 0.482 423 A N 0.765 123.519 122.820 -0.110 0.000 2.406 423 A HA 0.189 4.516 4.320 0.011 0.000 0.243 423 A C 0.094 177.595 177.584 -0.138 0.000 1.082 423 A CA -0.033 51.935 52.037 -0.114 0.000 0.786 423 A CB 0.450 19.344 19.000 -0.177 0.000 1.029 423 A HN 0.136 nan 8.150 nan 0.000 0.495 424 E N 1.187 121.320 120.200 -0.110 0.000 2.185 424 E HA 0.411 4.768 4.350 0.011 0.000 0.261 424 E C -2.625 173.917 176.600 -0.096 0.000 0.879 424 E CA -1.962 54.387 56.400 -0.084 0.000 0.756 424 E CB 1.647 31.328 29.700 -0.031 0.000 1.152 424 E HN 0.488 nan 8.360 nan 0.000 0.416 425 P HA 0.143 nan 4.420 nan 0.000 0.274 425 P C -0.352 176.859 177.300 -0.148 0.000 1.237 425 P CA -0.453 62.588 63.100 -0.098 0.000 0.793 425 P CB 0.838 32.501 31.700 -0.062 0.000 0.977 426 K N 0.793 121.118 120.400 -0.126 0.000 2.473 426 K HA 0.122 4.448 4.320 0.011 0.000 0.277 426 K C 1.188 177.710 176.600 -0.130 0.000 1.052 426 K CA 1.391 57.557 56.287 -0.202 0.000 1.114 426 K CB -0.966 31.375 32.500 -0.265 0.000 0.869 426 K HN 0.811 nan 8.250 nan 0.000 0.481 427 G N 3.849 112.539 108.800 -0.183 0.000 2.176 427 G HA2 -0.284 3.682 3.960 0.011 0.000 0.253 427 G HA3 -0.284 3.682 3.960 0.011 0.000 0.253 427 G C 0.591 175.421 174.900 -0.117 0.000 0.979 427 G CA 0.193 45.291 45.100 -0.005 0.000 0.641 427 G HN 0.661 nan 8.290 nan 0.000 0.530 428 I N 2.346 122.770 120.570 -0.243 0.000 2.530 428 I HA -0.039 4.137 4.170 0.011 0.000 0.257 428 I C 2.205 178.147 176.117 -0.291 0.000 1.179 428 I CA 2.224 63.311 61.300 -0.356 0.000 1.440 428 I CB -0.090 37.507 38.000 -0.671 0.000 1.087 428 I HN 0.430 nan 8.210 nan 0.000 0.440 429 D N -1.410 118.862 120.400 -0.213 0.000 2.355 429 D HA -0.070 4.576 4.640 0.011 0.000 0.218 429 D C 1.486 177.810 176.300 0.041 0.000 1.004 429 D CA 0.440 54.417 54.000 -0.038 0.000 0.880 429 D CB -0.941 39.852 40.800 -0.011 0.000 0.911 429 D HN 0.360 nan 8.370 nan 0.000 0.528 430 c N 0.759 119.391 118.600 0.053 0.000 2.688 430 c HA 0.273 4.850 4.570 0.011 0.000 0.297 430 c C 2.443 176.675 174.090 0.237 0.000 1.308 430 c CA -0.544 55.904 56.329 0.197 0.000 1.726 430 c CB -1.039 41.718 42.510 0.411 0.000 1.982 430 c HN 0.157 nan 8.230 nan 0.000 0.604 431 V N 1.447 121.410 119.914 0.081 0.000 2.255 431 V HA -0.282 3.844 4.120 0.011 0.000 0.247 431 V C 2.579 178.760 176.094 0.145 0.000 1.051 431 V CA 2.483 64.822 62.300 0.064 0.000 1.018 431 V CB -0.609 31.230 31.823 0.028 0.000 0.641 431 V HN 0.639 nan 8.190 nan 0.000 0.445 432 E N 0.090 120.359 120.200 0.116 0.000 2.097 432 E HA -0.275 4.081 4.350 0.011 0.000 0.196 432 E C 2.223 178.897 176.600 0.123 0.000 1.000 432 E CA 1.674 58.133 56.400 0.098 0.000 0.804 432 E CB -0.048 29.685 29.700 0.055 0.000 0.740 432 E HN 0.604 nan 8.360 nan 0.000 0.454 433 K N -0.689 119.799 120.400 0.147 0.000 2.103 433 K HA -0.088 4.239 4.320 0.011 0.000 0.204 433 K C 1.982 178.627 176.600 0.076 0.000 1.052 433 K CA 0.909 57.257 56.287 0.101 0.000 0.945 433 K CB -0.146 32.392 32.500 0.064 0.000 0.722 433 K HN 0.146 nan 8.250 nan 0.000 0.443 434 F N 2.012 121.953 119.950 -0.015 0.000 2.186 434 F HA -0.149 4.385 4.527 0.011 0.000 0.299 434 F C 2.787 178.551 175.800 -0.061 0.000 1.090 434 F CA 1.185 59.155 58.000 -0.049 0.000 1.307 434 F CB -0.316 38.661 39.000 -0.037 0.000 1.019 434 F HN 0.008 nan 8.300 nan 0.000 0.489 435 Q N -0.275 119.631 119.800 0.177 0.000 2.020 435 Q HA -0.245 4.102 4.340 0.011 0.000 0.202 435 Q C 2.151 178.171 176.000 0.032 0.000 0.982 435 Q CA 2.038 57.895 55.803 0.091 0.000 0.838 435 Q CB -0.668 28.129 28.738 0.097 0.000 0.899 435 Q HN 0.473 nan 8.270 nan 0.000 0.423 436 H N -0.539 118.502 119.070 -0.047 0.000 2.353 436 H HA -0.147 4.415 4.556 0.010 0.000 0.298 436 H C 1.892 177.111 175.328 -0.183 0.000 1.103 436 H CA 2.298 58.294 56.048 -0.087 0.000 1.293 436 H CB -0.178 29.544 29.762 -0.066 0.000 1.372 436 H HN 0.366 nan 8.280 nan 0.000 0.501 437 M N -0.414 119.040 119.600 -0.243 0.000 2.099 437 M HA -0.203 4.283 4.480 0.011 0.000 0.262 437 M C 2.326 178.081 176.300 -0.908 0.000 1.067 437 M CA 2.144 57.115 55.300 -0.547 0.000 1.124 437 M CB -0.065 32.225 32.600 -0.517 0.000 1.353 437 M HN 0.363 nan 8.290 nan 0.000 0.410 438 Q N 0.855 120.295 119.800 -0.600 0.000 2.084 438 Q HA -0.212 4.134 4.340 0.011 0.000 0.202 438 Q C 1.297 177.150 176.000 -0.244 0.000 0.978 438 Q CA 2.411 57.967 55.803 -0.412 0.000 0.844 438 Q CB -0.287 28.396 28.738 -0.093 0.000 0.898 438 Q HN 0.521 nan 8.270 nan 0.000 0.426 439 D N -0.835 119.438 120.400 -0.211 0.000 2.221 439 D HA -0.153 4.494 4.640 0.011 0.000 0.204 439 D C 1.779 177.971 176.300 -0.180 0.000 0.982 439 D CA 1.066 54.977 54.000 -0.148 0.000 0.857 439 D CB -0.485 40.237 40.800 -0.130 0.000 0.934 439 D HN 0.379 nan 8.370 nan 0.000 0.475 440 c N -0.569 117.853 118.600 -0.297 0.000 2.486 440 c HA 0.017 4.593 4.570 0.011 0.000 0.279 440 c C 2.603 176.708 174.090 0.026 0.000 1.302 440 c CA -0.096 56.115 56.329 -0.197 0.000 1.720 440 c CB -1.482 40.852 42.510 -0.294 0.000 2.030 440 c HN 0.291 nan 8.230 nan 0.000 0.490 441 F N 1.005 120.840 119.950 -0.193 0.000 2.184 441 F HA -0.188 4.346 4.527 0.011 0.000 0.301 441 F C 2.715 178.555 175.800 0.066 0.000 1.076 441 F CA 1.118 58.995 58.000 -0.205 0.000 1.295 441 F CB -0.329 38.519 39.000 -0.255 0.000 1.026 441 F HN 0.302 nan 8.300 nan 0.000 0.494 442 R N 0.523 121.130 120.500 0.178 0.000 2.115 442 R HA -0.104 4.242 4.340 0.011 0.000 0.230 442 R C 1.909 178.212 176.300 0.006 0.000 1.111 442 R CA 0.730 56.887 56.100 0.095 0.000 0.976 442 R CB -0.355 29.966 30.300 0.035 0.000 0.870 442 R HN 0.278 nan 8.270 nan 0.000 0.445 443 K N 0.207 120.535 120.400 -0.120 0.000 2.280 443 K HA -0.125 4.201 4.320 0.011 0.000 0.202 443 K C 0.163 176.401 176.600 -0.604 0.000 1.047 443 K CA 1.131 57.146 56.287 -0.453 0.000 0.942 443 K CB 0.091 32.110 32.500 -0.802 0.000 0.739 443 K HN 0.320 nan 8.250 nan 0.000 0.457 444 Y N -0.080 120.323 120.300 0.172 0.000 2.490 444 Y HA 0.183 4.740 4.550 0.011 0.000 0.346 444 Y C -1.894 174.145 175.900 0.231 0.000 1.023 444 Y CA -1.868 56.345 58.100 0.188 0.000 1.142 444 Y CB 1.094 39.673 38.460 0.198 0.000 1.126 444 Y HN -0.033 nan 8.280 nan 0.000 0.647 445 P HA -0.151 nan 4.420 nan 0.000 0.224 445 P C 1.307 178.686 177.300 0.132 0.000 1.157 445 P CA 1.331 64.542 63.100 0.185 0.000 0.799 445 P CB 0.492 32.258 31.700 0.109 0.000 0.809 446 E N -0.065 120.202 120.200 0.111 0.000 2.204 446 E HA -0.235 4.121 4.350 0.011 0.000 0.195 446 E C 1.831 178.436 176.600 0.008 0.000 0.990 446 E CA 1.182 57.613 56.400 0.052 0.000 0.821 446 E CB -1.331 28.398 29.700 0.048 0.000 0.750 446 E HN 0.369 nan 8.360 nan 0.000 0.477 447 H N -0.034 118.995 119.070 -0.067 0.000 2.329 447 H HA -0.008 4.555 4.556 0.011 0.000 0.306 447 H C 0.035 175.111 175.328 -0.420 0.000 1.062 447 H CA 0.900 56.771 56.048 -0.296 0.000 1.364 447 H CB 0.049 29.547 29.762 -0.440 0.000 1.409 447 H HN 0.129 nan 8.280 nan 0.000 0.519 448 Y N 0.639 120.989 120.300 0.082 0.000 2.907 448 Y HA 0.380 4.937 4.550 0.011 0.000 0.332 448 Y C 0.644 176.465 175.900 -0.132 0.000 1.211 448 Y CA -0.290 57.726 58.100 -0.140 0.000 1.387 448 Y CB 0.682 38.909 38.460 -0.388 0.000 1.396 448 Y HN 0.198 nan 8.280 nan 0.000 0.519 449 A N 1.350 124.161 122.820 -0.016 0.000 2.478 449 A HA 0.064 4.391 4.320 0.011 0.000 0.239 449 A C 1.104 178.674 177.584 -0.024 0.000 1.480 449 A CA 0.133 52.163 52.037 -0.011 0.000 1.308 449 A CB -0.496 18.487 19.000 -0.029 0.000 0.899 449 A HN 0.637 nan 8.150 nan 0.000 0.600 450 E N -0.079 120.092 120.200 -0.049 0.000 2.437 450 E HA 0.012 4.368 4.350 0.011 0.000 0.189 450 E C 1.427 178.046 176.600 0.031 0.000 1.054 450 E CA 0.438 56.800 56.400 -0.063 0.000 0.874 450 E CB 0.170 29.699 29.700 -0.285 0.000 1.011 450 E HN 0.893 nan 8.360 nan 0.000 0.474 451 Q N -0.820 119.010 119.800 0.049 0.000 2.081 451 Q HA 0.132 4.479 4.340 0.011 0.000 0.220 451 Q C 0.229 176.266 176.000 0.061 0.000 0.775 451 Q CA -0.423 55.432 55.803 0.086 0.000 0.983 451 Q CB 0.224 29.033 28.738 0.118 0.000 1.188 451 Q HN 0.038 nan 8.270 nan 0.000 0.458 452 L N 3.371 124.618 121.223 0.041 0.000 2.737 452 L HA -0.001 4.345 4.340 0.011 0.000 0.275 452 L C 0.265 177.158 176.870 0.037 0.000 1.179 452 L CA 1.624 56.483 54.840 0.031 0.000 0.970 452 L CB -0.510 41.559 42.059 0.017 0.000 1.268 452 L HN 0.285 nan 8.230 nan 0.000 0.485 453 K N 0.000 120.423 120.400 0.038 0.000 2.780 453 K HA 0.000 4.327 4.320 0.011 0.000 0.191 453 K CA 0.000 56.312 56.287 0.042 0.000 0.838 453 K CB 0.000 32.519 32.500 0.032 0.000 1.064 453 K HN 0.000 nan 8.250 nan 0.000 0.543