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 1r6z_1_Z DATA FIRST_RESID 2 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 DAQTNAAAEF XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXV DISHKSFPIS DATA SEQUENCE MPMIEYLERF SLKAKINNTT NLDYSRRFLE PFLRGINVVY TPPQSFQSAP DATA SEQUENCE RVYRVNGLSR APASSETFEH DGKKVTIASY FHSRNYPLKF PQLHCLNVGS DATA SEQUENCE SIKSILLPIE LCSIEEGQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.580 176.600 -0.034 0.000 1.382 2 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 2 E CB 0.000 29.663 29.700 -0.062 0.000 0.812 3 E N -0.914 119.267 120.200 -0.031 0.000 2.447 3 E HA 0.619 4.968 4.350 -0.000 0.000 0.258 3 E C -0.319 176.269 176.600 -0.019 0.000 0.916 3 E CA -1.062 55.325 56.400 -0.022 0.000 0.846 3 E CB 1.270 30.960 29.700 -0.017 0.000 1.517 3 E HN 0.462 nan 8.360 nan 0.000 0.418 4 G N 1.217 110.010 108.800 -0.012 0.000 3.741 4 G HA2 0.169 4.129 3.960 -0.000 0.000 0.263 4 G HA3 0.169 4.129 3.960 -0.000 0.000 0.263 4 G C -0.078 174.821 174.900 -0.002 0.000 1.175 4 G CA 0.273 45.369 45.100 -0.007 0.000 1.642 4 G HN 0.294 nan 8.290 nan 0.000 0.644 5 K N -1.071 119.325 120.400 -0.007 0.000 2.056 5 K HA 0.721 5.041 4.320 -0.000 0.000 0.252 5 K C -1.328 175.261 176.600 -0.020 0.000 0.900 5 K CA -1.089 55.198 56.287 -0.001 0.000 0.763 5 K CB 0.994 33.490 32.500 -0.007 0.000 1.558 5 K HN -0.018 nan 8.250 nan 0.000 0.448 6 L N 1.838 123.036 121.223 -0.041 0.000 2.404 6 L HA 0.488 4.828 4.340 -0.000 0.000 0.272 6 L C -1.455 175.345 176.870 -0.116 0.000 0.980 6 L CA -1.137 53.638 54.840 -0.108 0.000 0.836 6 L CB 2.182 44.119 42.059 -0.203 0.000 1.238 6 L HN 0.361 nan 8.230 nan 0.000 0.408 7 V N 5.040 124.889 119.914 -0.109 0.000 2.448 7 V HA 0.518 4.638 4.120 -0.000 0.000 0.295 7 V C -0.039 176.005 176.094 -0.084 0.000 1.025 7 V CA -0.333 61.924 62.300 -0.071 0.000 0.859 7 V CB 2.202 33.989 31.823 -0.059 0.000 0.988 7 V HN 0.507 nan 8.190 nan 0.000 0.431 8 I N 3.624 124.208 120.570 0.023 0.000 2.474 8 I HA 0.496 4.665 4.170 -0.000 0.000 0.294 8 I C -1.235 175.119 176.117 0.396 0.000 1.005 8 I CA -0.462 60.916 61.300 0.130 0.000 1.113 8 I CB 2.311 40.380 38.000 0.114 0.000 1.289 8 I HN 0.501 nan 8.210 nan 0.000 0.436 9 W N 7.026 128.395 121.300 0.115 0.000 2.471 9 W HA 0.674 5.334 4.660 -0.000 0.000 0.318 9 W C -0.515 176.117 176.519 0.188 0.000 1.034 9 W CA -0.929 56.472 57.345 0.094 0.000 1.224 9 W CB 1.376 30.870 29.460 0.056 0.000 1.335 9 W HN 0.197 nan 8.180 nan 0.000 0.452 10 I N 2.836 123.590 120.570 0.307 0.000 2.969 10 I HA 0.383 4.553 4.170 -0.000 0.000 0.307 10 I C -0.406 175.806 176.117 0.159 0.000 1.149 10 I CA -0.963 60.466 61.300 0.215 0.000 1.008 10 I CB 1.966 39.924 38.000 -0.071 0.000 1.232 10 I HN 0.247 nan 8.210 nan 0.000 0.435 11 N N 2.868 121.633 118.700 0.109 0.000 2.518 11 N HA 0.226 4.966 4.740 -0.000 0.000 0.266 11 N C 1.036 176.515 175.510 -0.052 0.000 1.196 11 N CA 1.000 54.065 53.050 0.026 0.000 0.947 11 N CB 1.635 40.036 38.487 -0.143 0.000 1.098 11 N HN 0.738 nan 8.380 nan 0.000 0.450 12 G N 1.773 110.530 108.800 -0.071 0.000 2.485 12 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.221 12 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.221 12 G C 0.860 175.692 174.900 -0.114 0.000 1.115 12 G CA 1.229 46.254 45.100 -0.126 0.000 0.751 12 G HN 0.848 nan 8.290 nan 0.000 0.567 13 D N 0.003 120.241 120.400 -0.271 0.000 2.347 13 D HA 0.012 4.652 4.640 -0.000 0.000 0.215 13 D C 1.094 177.226 176.300 -0.279 0.000 0.976 13 D CA 0.421 54.218 54.000 -0.339 0.000 0.884 13 D CB 0.056 40.439 40.800 -0.695 0.000 0.915 13 D HN 0.077 nan 8.370 nan 0.000 0.526 14 K N 0.378 120.629 120.400 -0.249 0.000 2.155 14 K HA 0.451 4.771 4.320 -0.000 0.000 0.237 14 K C 0.990 177.490 176.600 -0.167 0.000 1.040 14 K CA -0.384 55.797 56.287 -0.176 0.000 0.912 14 K CB 0.360 32.754 32.500 -0.177 0.000 1.137 14 K HN 0.077 nan 8.250 nan 0.000 0.498 15 G N 1.746 110.452 108.800 -0.155 0.000 3.343 15 G HA2 0.136 4.096 3.960 -0.000 0.000 0.264 15 G HA3 0.136 4.096 3.960 -0.000 0.000 0.264 15 G C 0.751 175.530 174.900 -0.201 0.000 0.884 15 G CA -0.266 44.701 45.100 -0.222 0.000 1.916 15 G HN 0.583 nan 8.290 nan 0.000 0.618 16 Y N -0.495 119.745 120.300 -0.100 0.000 2.352 16 Y HA -0.071 4.479 4.550 -0.000 0.000 0.292 16 Y C 2.010 177.900 175.900 -0.017 0.000 1.136 16 Y CA 0.631 58.692 58.100 -0.066 0.000 1.227 16 Y CB -0.403 38.052 38.460 -0.007 0.000 0.991 16 Y HN 0.290 nan 8.280 nan 0.000 0.545 17 N N 0.914 119.517 118.700 -0.162 0.000 2.270 17 N HA -0.061 4.679 4.740 -0.000 0.000 0.181 17 N C 2.047 177.559 175.510 0.003 0.000 1.016 17 N CA 1.263 54.309 53.050 -0.006 0.000 0.870 17 N CB -0.482 37.936 38.487 -0.116 0.000 0.979 17 N HN 0.623 nan 8.380 nan 0.000 0.431 18 G N 1.372 110.144 108.800 -0.047 0.000 2.394 18 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.215 18 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.215 18 G C 1.570 176.486 174.900 0.028 0.000 1.165 18 G CA 0.164 45.259 45.100 -0.009 0.000 0.784 18 G HN 0.196 nan 8.290 nan 0.000 0.535 19 L N 1.607 122.840 121.223 0.016 0.000 2.079 19 L HA 0.061 4.401 4.340 -0.000 0.000 0.210 19 L C 2.953 179.897 176.870 0.123 0.000 1.081 19 L CA 2.145 57.016 54.840 0.052 0.000 0.752 19 L CB -0.670 41.359 42.059 -0.050 0.000 0.896 19 L HN 0.234 nan 8.230 nan 0.000 0.433 20 A N -1.076 121.806 122.820 0.103 0.000 1.969 20 A HA -0.186 4.133 4.320 -0.000 0.000 0.218 20 A C 2.138 179.793 177.584 0.119 0.000 1.169 20 A CA 1.521 53.623 52.037 0.109 0.000 0.635 20 A CB -0.543 18.528 19.000 0.117 0.000 0.810 20 A HN 0.614 nan 8.150 nan 0.000 0.445 21 E N -0.249 120.015 120.200 0.106 0.000 2.110 21 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 21 E C 1.947 178.636 176.600 0.149 0.000 0.988 21 E CA 1.305 57.768 56.400 0.105 0.000 0.804 21 E CB -0.263 29.482 29.700 0.075 0.000 0.745 21 E HN 0.442 nan 8.360 nan 0.000 0.458 22 V N 0.840 120.862 119.914 0.180 0.000 2.295 22 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 22 V C 2.407 178.735 176.094 0.389 0.000 1.049 22 V CA 1.958 64.417 62.300 0.264 0.000 1.024 22 V CB -1.088 30.885 31.823 0.251 0.000 0.648 22 V HN 0.404 nan 8.190 nan 0.000 0.447 23 G N -0.033 108.972 108.800 0.341 0.000 2.469 23 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 23 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 23 G C 1.657 176.698 174.900 0.235 0.000 1.150 23 G CA 1.055 46.301 45.100 0.243 0.000 0.763 23 G HN 0.497 nan 8.290 nan 0.000 0.561 24 K N 0.078 120.587 120.400 0.182 0.000 2.026 24 K HA -0.059 4.261 4.320 -0.000 0.000 0.208 24 K C 2.456 179.160 176.600 0.173 0.000 1.048 24 K CA 1.298 57.671 56.287 0.144 0.000 0.929 24 K CB -0.129 32.436 32.500 0.109 0.000 0.713 24 K HN 0.128 nan 8.250 nan 0.000 0.439 25 K N 0.815 121.350 120.400 0.226 0.000 2.152 25 K HA -0.155 4.164 4.320 -0.000 0.000 0.206 25 K C 1.737 178.540 176.600 0.338 0.000 1.048 25 K CA 1.154 57.601 56.287 0.267 0.000 0.933 25 K CB -0.322 32.362 32.500 0.306 0.000 0.721 25 K HN 0.051 nan 8.250 nan 0.000 0.447 26 F N 1.310 121.326 119.950 0.110 0.000 2.128 26 F HA -0.047 4.480 4.527 -0.000 0.000 0.295 26 F C 2.170 177.914 175.800 -0.094 0.000 1.100 26 F CA 1.821 59.703 58.000 -0.197 0.000 1.260 26 F CB -0.343 38.531 39.000 -0.210 0.000 1.009 26 F HN 0.233 nan 8.300 nan 0.000 0.476 27 E N 0.427 120.645 120.200 0.030 0.000 2.077 27 E HA -0.301 4.049 4.350 -0.000 0.000 0.193 27 E C 2.268 178.821 176.600 -0.077 0.000 0.989 27 E CA 1.408 57.768 56.400 -0.066 0.000 0.800 27 E CB -0.322 29.393 29.700 0.026 0.000 0.746 27 E HN 0.403 nan 8.360 nan 0.000 0.452 28 K N -0.128 120.271 120.400 -0.002 0.000 2.281 28 K HA -0.174 4.146 4.320 -0.000 0.000 0.203 28 K C 0.815 177.408 176.600 -0.011 0.000 1.046 28 K CA 1.810 58.103 56.287 0.010 0.000 0.938 28 K CB 0.163 32.696 32.500 0.054 0.000 0.737 28 K HN 0.133 nan 8.250 nan 0.000 0.458 29 D N -1.527 118.845 120.400 -0.046 0.000 2.380 29 D HA -0.030 4.609 4.640 -0.000 0.000 0.212 29 D C 1.491 177.693 176.300 -0.163 0.000 1.021 29 D CA 1.287 55.258 54.000 -0.048 0.000 0.884 29 D CB 0.719 41.570 40.800 0.084 0.000 1.001 29 D HN 0.394 nan 8.370 nan 0.000 0.506 30 T N -4.418 109.938 114.554 -0.331 0.000 2.954 30 T HA 0.373 4.722 4.350 -0.000 0.000 0.252 30 T C 1.723 176.281 174.700 -0.236 0.000 0.983 30 T CA 0.780 62.663 62.100 -0.361 0.000 0.941 30 T CB 1.030 69.463 68.868 -0.725 0.000 1.141 30 T HN 0.112 nan 8.240 nan 0.000 0.500 31 G N 1.496 110.177 108.800 -0.198 0.000 2.199 31 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.254 31 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.254 31 G C -0.128 174.715 174.900 -0.095 0.000 0.982 31 G CA 0.008 45.043 45.100 -0.109 0.000 0.632 31 G HN 0.583 nan 8.290 nan 0.000 0.529 32 I N 1.720 122.200 120.570 -0.149 0.000 2.436 32 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 32 I C 0.802 176.936 176.117 0.028 0.000 1.083 32 I CA -0.303 60.969 61.300 -0.047 0.000 1.372 32 I CB 1.270 39.274 38.000 0.006 0.000 1.408 32 I HN 0.207 nan 8.210 nan 0.000 0.516 33 K N 5.720 126.134 120.400 0.025 0.000 2.339 33 K HA 0.429 4.748 4.320 -0.000 0.000 0.286 33 K C -1.101 175.515 176.600 0.027 0.000 1.050 33 K CA -0.344 55.961 56.287 0.029 0.000 0.956 33 K CB 0.635 33.142 32.500 0.011 0.000 0.990 33 K HN 0.407 nan 8.250 nan 0.000 0.475 34 V N 4.231 124.157 119.914 0.020 0.000 2.384 34 V HA 0.240 4.360 4.120 -0.000 0.000 0.287 34 V C -0.373 175.690 176.094 -0.051 0.000 1.020 34 V CA -0.681 61.576 62.300 -0.072 0.000 0.850 34 V CB 1.641 33.359 31.823 -0.175 0.000 0.987 34 V HN 0.834 nan 8.190 nan 0.000 0.436 35 T N 4.716 119.238 114.554 -0.053 0.000 2.779 35 T HA 0.593 4.943 4.350 -0.000 0.000 0.280 35 T C -0.368 174.334 174.700 0.005 0.000 0.987 35 T CA -0.347 61.746 62.100 -0.012 0.000 0.966 35 T CB 1.587 70.457 68.868 0.004 0.000 0.933 35 T HN 0.359 nan 8.240 nan 0.000 0.442 36 V N 4.050 123.977 119.914 0.022 0.000 2.459 36 V HA 0.539 4.659 4.120 -0.000 0.000 0.295 36 V C -0.095 176.005 176.094 0.009 0.000 1.029 36 V CA -0.851 61.481 62.300 0.053 0.000 0.874 36 V CB 1.589 33.450 31.823 0.065 0.000 0.985 36 V HN 0.864 nan 8.190 nan 0.000 0.438 37 E N 2.632 122.849 120.200 0.028 0.000 2.369 37 E HA 0.631 4.981 4.350 -0.000 0.000 0.270 37 E C -1.431 174.995 176.600 -0.290 0.000 0.909 37 E CA -0.902 55.361 56.400 -0.229 0.000 0.775 37 E CB 2.362 31.935 29.700 -0.211 0.000 1.270 37 E HN 1.014 nan 8.360 nan 0.000 0.445 38 H N -1.147 117.687 119.070 -0.393 0.000 2.448 38 H HA 0.331 4.887 4.556 -0.000 0.000 0.237 38 H C -2.712 172.389 175.328 -0.378 0.000 1.391 38 H CA -2.286 53.542 56.048 -0.367 0.000 1.477 38 H CB -0.179 29.332 29.762 -0.418 0.000 1.520 38 H HN 0.183 nan 8.280 nan 0.000 0.502 39 P HA 0.085 nan 4.420 nan 0.000 0.274 39 P C -0.385 176.770 177.300 -0.243 0.000 1.231 39 P CA -0.292 62.536 63.100 -0.452 0.000 0.790 39 P CB 1.401 32.625 31.700 -0.792 0.000 0.951 40 D N 1.817 122.108 120.400 -0.181 0.000 2.382 40 D HA 0.018 4.658 4.640 -0.000 0.000 0.245 40 D C 0.490 176.726 176.300 -0.107 0.000 1.120 40 D CA 0.147 54.083 54.000 -0.106 0.000 0.890 40 D CB 0.310 41.060 40.800 -0.083 0.000 1.201 40 D HN 0.341 nan 8.370 nan 0.000 0.433 41 K N 0.683 121.043 120.400 -0.066 0.000 3.156 41 K HA -0.229 4.091 4.320 -0.000 0.000 0.266 41 K C 1.242 177.769 176.600 -0.120 0.000 0.966 41 K CA -0.024 56.216 56.287 -0.078 0.000 0.719 41 K CB -1.431 31.030 32.500 -0.065 0.000 1.333 41 K HN 0.356 nan 8.250 nan 0.000 0.468 42 L N -0.164 120.992 121.223 -0.113 0.000 2.046 42 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 42 L C 2.365 179.149 176.870 -0.144 0.000 1.077 42 L CA 1.991 56.777 54.840 -0.090 0.000 0.747 42 L CB -0.625 41.436 42.059 0.002 0.000 0.896 42 L HN 0.356 nan 8.230 nan 0.000 0.432 43 E N 0.920 120.802 120.200 -0.531 0.000 2.267 43 E HA -0.313 4.037 4.350 -0.000 0.000 0.197 43 E C 1.752 178.182 176.600 -0.284 0.000 0.998 43 E CA 1.908 57.839 56.400 -0.781 0.000 0.830 43 E CB -0.346 28.252 29.700 -1.836 0.000 0.751 43 E HN 0.865 nan 8.360 nan 0.000 0.491 44 E N -0.012 120.070 120.200 -0.196 0.000 2.127 44 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 44 E C 1.857 178.437 176.600 -0.033 0.000 0.964 44 E CA 0.194 56.545 56.400 -0.083 0.000 0.832 44 E CB 0.283 29.939 29.700 -0.072 0.000 0.790 44 E HN -0.003 nan 8.360 nan 0.000 0.465 45 K N 0.388 120.782 120.400 -0.010 0.000 2.103 45 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 45 K C 1.899 178.570 176.600 0.118 0.000 1.052 45 K CA 0.592 56.906 56.287 0.044 0.000 0.945 45 K CB -0.623 31.895 32.500 0.030 0.000 0.722 45 K HN 0.125 nan 8.250 nan 0.000 0.443 46 F N 2.794 122.766 119.950 0.037 0.000 2.043 46 F HA -0.205 4.322 4.527 -0.000 0.000 0.297 46 F C -1.025 174.621 175.800 -0.257 0.000 1.118 46 F CA 1.524 59.468 58.000 -0.094 0.000 1.202 46 F CB -1.390 37.420 39.000 -0.316 0.000 0.965 46 F HN 0.045 nan 8.300 nan 0.000 0.482 47 P HA -0.224 nan 4.420 nan 0.000 0.216 47 P C 1.443 178.556 177.300 -0.312 0.000 1.153 47 P CA 2.490 65.343 63.100 -0.412 0.000 0.858 47 P CB -0.233 31.405 31.700 -0.102 0.000 0.789 48 Q N -0.489 119.198 119.800 -0.188 0.000 1.993 48 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 48 Q C 2.233 178.137 176.000 -0.161 0.000 0.984 48 Q CA 2.061 57.785 55.803 -0.131 0.000 0.837 48 Q CB -1.296 27.400 28.738 -0.070 0.000 0.902 48 Q HN 0.241 nan 8.270 nan 0.000 0.423 49 V N -1.119 118.698 119.914 -0.163 0.000 2.358 49 V HA -0.113 4.006 4.120 -0.000 0.000 0.246 49 V C 2.280 178.205 176.094 -0.282 0.000 1.047 49 V CA 1.736 63.940 62.300 -0.159 0.000 1.035 49 V CB -1.298 30.491 31.823 -0.056 0.000 0.658 49 V HN 0.307 nan 8.190 nan 0.000 0.452 50 A N 0.650 123.160 122.820 -0.517 0.000 2.019 50 A HA 0.083 4.403 4.320 -0.000 0.000 0.219 50 A C 2.457 179.813 177.584 -0.379 0.000 1.164 50 A CA 2.189 53.859 52.037 -0.611 0.000 0.644 50 A CB -0.971 17.293 19.000 -1.227 0.000 0.805 50 A HN 1.019 nan 8.150 nan 0.000 0.449 51 A N -0.942 121.694 122.820 -0.306 0.000 1.930 51 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 51 A C 2.172 179.673 177.584 -0.138 0.000 1.175 51 A CA 2.062 53.987 52.037 -0.186 0.000 0.627 51 A CB -1.033 17.883 19.000 -0.139 0.000 0.815 51 A HN 0.411 nan 8.150 nan 0.000 0.443 52 T N -0.962 113.509 114.554 -0.138 0.000 3.085 52 T HA 0.316 4.666 4.350 -0.000 0.000 0.263 52 T C 1.368 176.007 174.700 -0.102 0.000 1.127 52 T CA 1.206 63.246 62.100 -0.100 0.000 1.103 52 T CB -0.072 68.744 68.868 -0.087 0.000 0.921 52 T HN 1.469 nan 8.240 nan 0.000 0.510 53 G N 1.573 110.291 108.800 -0.137 0.000 2.134 53 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.209 53 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.209 53 G C -0.413 174.408 174.900 -0.133 0.000 0.993 53 G CA -0.045 44.981 45.100 -0.124 0.000 0.669 53 G HN 0.515 nan 8.290 nan 0.000 0.519 54 D N -0.746 119.558 120.400 -0.160 0.000 2.588 54 D HA 0.773 5.412 4.640 -0.000 0.000 0.268 54 D C 0.877 177.032 176.300 -0.242 0.000 1.176 54 D CA 0.794 54.703 54.000 -0.153 0.000 1.080 54 D CB 1.033 41.773 40.800 -0.100 0.000 1.186 54 D HN 1.320 nan 8.370 nan 0.000 0.619 55 G N -0.646 108.003 108.800 -0.252 0.000 2.498 55 G HA2 0.021 3.981 3.960 -0.000 0.000 0.651 55 G HA3 0.021 3.981 3.960 -0.000 0.000 0.651 55 G C -2.872 171.673 174.900 -0.593 0.000 1.284 55 G CA -0.878 43.918 45.100 -0.507 0.000 0.950 55 G HN 0.425 nan 8.290 nan 0.000 0.511 56 P HA 0.327 nan 4.420 nan 0.000 0.277 56 P C -0.063 177.026 177.300 -0.351 0.000 1.271 56 P CA -0.144 62.505 63.100 -0.751 0.000 0.795 56 P CB 1.158 32.102 31.700 -1.259 0.000 1.101 57 D N -0.544 119.714 120.400 -0.236 0.000 2.120 57 D HA 0.032 4.672 4.640 -0.000 0.000 0.202 57 D C 0.610 176.842 176.300 -0.114 0.000 0.972 57 D CA 1.304 55.223 54.000 -0.136 0.000 0.837 57 D CB 0.215 40.948 40.800 -0.112 0.000 0.989 57 D HN 0.221 nan 8.370 nan 0.000 0.469 58 I N 1.250 121.747 120.570 -0.122 0.000 2.441 58 I HA 0.331 4.501 4.170 -0.000 0.000 0.295 58 I C -0.208 175.860 176.117 -0.082 0.000 0.994 58 I CA -0.916 60.335 61.300 -0.082 0.000 1.144 58 I CB 1.953 39.955 38.000 0.003 0.000 1.314 58 I HN -0.144 nan 8.210 nan 0.000 0.445 59 I N 6.077 126.551 120.570 -0.159 0.000 2.447 59 I HA 0.495 4.664 4.170 -0.000 0.000 0.287 59 I C -1.591 174.560 176.117 0.057 0.000 1.023 59 I CA -0.212 60.985 61.300 -0.172 0.000 1.083 59 I CB 1.278 38.718 38.000 -0.933 0.000 1.245 59 I HN 0.201 nan 8.210 nan 0.000 0.434 60 F N 7.787 127.858 119.950 0.202 0.000 2.427 60 F HA 0.625 5.152 4.527 -0.000 0.000 0.346 60 F C -0.365 175.701 175.800 0.444 0.000 1.120 60 F CA 0.009 58.191 58.000 0.302 0.000 1.033 60 F CB 1.186 40.302 39.000 0.193 0.000 1.126 60 F HN 0.467 nan 8.300 nan 0.000 0.462 61 W N 1.844 123.409 121.300 0.442 0.000 2.926 61 W HA 0.614 5.274 4.660 -0.000 0.000 0.361 61 W C -1.466 175.228 176.519 0.291 0.000 1.195 61 W CA -1.242 56.296 57.345 0.321 0.000 1.177 61 W CB 1.374 31.002 29.460 0.280 0.000 1.453 61 W HN 0.586 nan 8.180 nan 0.000 0.571 62 A N 2.298 124.964 122.820 -0.256 0.000 2.462 62 A HA 0.102 4.421 4.320 -0.000 0.000 0.243 62 A C 1.408 179.119 177.584 0.212 0.000 1.076 62 A CA 0.776 52.763 52.037 -0.085 0.000 0.773 62 A CB -0.110 18.707 19.000 -0.306 0.000 1.010 62 A HN 0.781 nan 8.150 nan 0.000 0.493 63 H N 2.045 121.136 119.070 0.036 0.000 2.460 63 H HA -0.213 4.343 4.556 -0.000 0.000 0.297 63 H C 1.102 176.530 175.328 0.166 0.000 1.103 63 H CA 1.665 57.698 56.048 -0.026 0.000 1.292 63 H CB -0.563 29.134 29.762 -0.109 0.000 1.376 63 H HN 0.826 nan 8.280 nan 0.000 0.531 64 D N 1.227 121.364 120.400 -0.440 0.000 2.228 64 D HA -0.199 4.440 4.640 -0.000 0.000 0.203 64 D C 1.881 178.148 176.300 -0.054 0.000 0.988 64 D CA 0.740 54.611 54.000 -0.215 0.000 0.864 64 D CB -0.316 40.382 40.800 -0.169 0.000 0.928 64 D HN 0.314 nan 8.370 nan 0.000 0.469 65 R N -0.626 119.888 120.500 0.023 0.000 2.161 65 R HA 0.058 4.398 4.340 -0.000 0.000 0.213 65 R C 2.229 178.018 176.300 -0.852 0.000 1.055 65 R CA 0.132 55.975 56.100 -0.428 0.000 0.996 65 R CB -0.658 29.270 30.300 -0.620 0.000 0.901 65 R HN 0.253 nan 8.270 nan 0.000 0.456 66 F N 0.610 120.268 119.950 -0.486 0.000 2.250 66 F HA -0.069 4.458 4.527 -0.000 0.000 0.301 66 F C 2.475 178.075 175.800 -0.333 0.000 1.077 66 F CA 1.296 59.128 58.000 -0.281 0.000 1.348 66 F CB -1.036 37.956 39.000 -0.015 0.000 1.040 66 F HN 0.132 nan 8.300 nan 0.000 0.509 67 G N -0.104 108.532 108.800 -0.274 0.000 2.446 67 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 67 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 67 G C 2.093 176.564 174.900 -0.716 0.000 1.168 67 G CA 0.878 45.538 45.100 -0.733 0.000 0.771 67 G HN 0.501 nan 8.290 nan 0.000 0.551 68 G N -0.362 108.158 108.800 -0.466 0.000 2.408 68 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.217 68 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.217 68 G C 1.627 176.460 174.900 -0.110 0.000 1.150 68 G CA 0.981 45.890 45.100 -0.318 0.000 0.776 68 G HN 0.372 nan 8.290 nan 0.000 0.542 69 Y N 1.307 121.511 120.300 -0.159 0.000 2.114 69 Y HA 0.058 4.608 4.550 -0.000 0.000 0.284 69 Y C 3.158 179.024 175.900 -0.056 0.000 1.143 69 Y CA 0.121 58.172 58.100 -0.081 0.000 1.135 69 Y CB -1.277 37.136 38.460 -0.078 0.000 0.980 69 Y HN 0.255 nan 8.280 nan 0.000 0.499 70 A N 0.021 122.888 122.820 0.079 0.000 1.908 70 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 70 A C 2.318 179.956 177.584 0.091 0.000 1.181 70 A CA 2.069 54.155 52.037 0.082 0.000 0.627 70 A CB -0.978 18.051 19.000 0.049 0.000 0.818 70 A HN 0.562 nan 8.150 nan 0.000 0.445 71 Q N -0.221 119.566 119.800 -0.021 0.000 2.084 71 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 71 Q C 1.607 177.661 176.000 0.091 0.000 0.978 71 Q CA 1.757 57.608 55.803 0.080 0.000 0.844 71 Q CB -0.159 28.554 28.738 -0.041 0.000 0.898 71 Q HN 0.562 nan 8.270 nan 0.000 0.426 72 S N -0.344 115.400 115.700 0.073 0.000 2.660 72 S HA 0.120 4.590 4.470 -0.000 0.000 0.223 72 S C 0.791 175.425 174.600 0.056 0.000 0.963 72 S CA 0.531 58.780 58.200 0.081 0.000 0.932 72 S CB 0.008 63.251 63.200 0.071 0.000 0.775 72 S HN 0.694 nan 8.310 nan 0.000 0.531 73 G N 1.540 110.384 108.800 0.074 0.000 2.323 73 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.292 73 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.292 73 G C 0.394 175.311 174.900 0.030 0.000 1.040 73 G CA 0.368 45.505 45.100 0.062 0.000 0.942 73 G HN 0.564 nan 8.290 nan 0.000 0.506 74 L N -1.630 119.614 121.223 0.035 0.000 2.616 74 L HA 0.420 4.760 4.340 -0.000 0.000 0.229 74 L C 1.261 178.177 176.870 0.076 0.000 1.110 74 L CA 0.105 54.929 54.840 -0.027 0.000 0.884 74 L CB 0.083 42.047 42.059 -0.158 0.000 1.115 74 L HN 0.221 nan 8.230 nan 0.000 0.481 75 L N -0.120 121.182 121.223 0.131 0.000 2.333 75 L HA 0.700 5.040 4.340 -0.000 0.000 0.269 75 L C 0.044 176.990 176.870 0.126 0.000 1.010 75 L CA -0.607 54.331 54.840 0.164 0.000 0.818 75 L CB 1.987 44.184 42.059 0.229 0.000 1.306 75 L HN -0.096 nan 8.230 nan 0.000 0.430 76 A N 1.165 124.056 122.820 0.118 0.000 2.295 76 A HA 0.369 4.689 4.320 -0.000 0.000 0.318 76 A C -0.356 177.289 177.584 0.102 0.000 1.134 76 A CA -0.441 51.652 52.037 0.093 0.000 0.827 76 A CB 0.815 19.862 19.000 0.078 0.000 1.136 76 A HN 0.760 nan 8.150 nan 0.000 0.493 77 E N 1.682 121.929 120.200 0.078 0.000 2.180 77 E HA 0.338 4.688 4.350 -0.000 0.000 0.283 77 E C 0.003 176.632 176.600 0.048 0.000 1.061 77 E CA -0.330 56.107 56.400 0.063 0.000 0.861 77 E CB 0.203 29.930 29.700 0.045 0.000 1.056 77 E HN 0.564 nan 8.360 nan 0.000 0.407 78 I N 1.871 122.456 120.570 0.025 0.000 2.779 78 I HA 0.235 4.404 4.170 -0.000 0.000 0.285 78 I C 0.280 176.375 176.117 -0.035 0.000 1.134 78 I CA -0.406 60.900 61.300 0.010 0.000 1.398 78 I CB 1.243 39.129 38.000 -0.190 0.000 1.404 78 I HN 0.405 nan 8.210 nan 0.000 0.587 79 T N 1.670 116.230 114.554 0.011 0.000 3.466 79 T HA 0.551 4.901 4.350 -0.000 0.000 0.297 79 T C -2.582 172.105 174.700 -0.021 0.000 1.640 79 T CA -1.398 60.691 62.100 -0.019 0.000 1.631 79 T CB 0.031 68.901 68.868 0.005 0.000 0.928 79 T HN 0.527 nan 8.240 nan 0.000 0.688 80 P HA 0.436 nan 4.420 nan 0.000 0.288 80 P C -0.397 176.879 177.300 -0.040 0.000 1.267 80 P CA -0.320 62.760 63.100 -0.033 0.000 0.815 80 P CB 0.886 32.608 31.700 0.036 0.000 0.989 81 D N 0.181 120.599 120.400 0.030 0.000 2.423 81 D HA 0.146 4.786 4.640 -0.000 0.000 0.255 81 D C 1.165 177.479 176.300 0.022 0.000 1.174 81 D CA -0.673 53.333 54.000 0.011 0.000 1.008 81 D CB 0.792 41.611 40.800 0.032 0.000 1.101 81 D HN 0.198 nan 8.370 nan 0.000 0.516 82 K N -0.132 120.259 120.400 -0.016 0.000 2.074 82 K HA -0.275 4.045 4.320 -0.000 0.000 0.209 82 K C 1.964 178.579 176.600 0.025 0.000 1.048 82 K CA 1.557 57.828 56.287 -0.027 0.000 0.926 82 K CB -0.527 31.956 32.500 -0.028 0.000 0.713 82 K HN 0.517 nan 8.250 nan 0.000 0.444 83 A N 0.604 123.460 122.820 0.060 0.000 1.892 83 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 83 A C 2.032 179.689 177.584 0.122 0.000 1.188 83 A CA 1.762 53.847 52.037 0.079 0.000 0.631 83 A CB -0.834 18.221 19.000 0.092 0.000 0.822 83 A HN 0.537 nan 8.150 nan 0.000 0.447 84 F N 0.217 120.195 119.950 0.047 0.000 2.149 84 F HA -0.093 4.433 4.527 -0.000 0.000 0.294 84 F C 2.568 178.480 175.800 0.187 0.000 1.095 84 F CA 1.841 59.912 58.000 0.118 0.000 1.276 84 F CB -0.347 38.747 39.000 0.156 0.000 1.023 84 F HN 0.264 nan 8.300 nan 0.000 0.480 85 Q N -0.169 119.767 119.800 0.226 0.000 2.308 85 Q HA -0.255 4.085 4.340 -0.000 0.000 0.209 85 Q C 1.158 177.251 176.000 0.155 0.000 0.985 85 Q CA 1.912 57.730 55.803 0.026 0.000 0.881 85 Q CB -0.400 28.043 28.738 -0.492 0.000 0.917 85 Q HN 0.521 nan 8.270 nan 0.000 0.443 86 D N -0.107 120.320 120.400 0.046 0.000 2.347 86 D HA -0.035 4.604 4.640 -0.000 0.000 0.213 86 D C 1.107 177.383 176.300 -0.039 0.000 0.985 86 D CA 0.579 54.592 54.000 0.021 0.000 0.879 86 D CB 0.213 41.011 40.800 -0.003 0.000 0.919 86 D HN 0.103 nan 8.370 nan 0.000 0.526 87 K N -0.223 120.108 120.400 -0.115 0.000 2.366 87 K HA 0.095 4.415 4.320 -0.000 0.000 0.198 87 K C 0.334 176.779 176.600 -0.259 0.000 1.044 87 K CA 0.523 56.673 56.287 -0.228 0.000 0.973 87 K CB 0.452 32.720 32.500 -0.386 0.000 0.767 87 K HN 0.164 nan 8.250 nan 0.000 0.475 88 L N -0.204 120.928 121.223 -0.151 0.000 2.303 88 L HA 0.362 4.702 4.340 -0.000 0.000 0.266 88 L C -0.366 176.413 176.870 -0.152 0.000 1.011 88 L CA -1.406 53.293 54.840 -0.236 0.000 0.818 88 L CB 0.598 42.418 42.059 -0.397 0.000 1.326 88 L HN -0.111 nan 8.230 nan 0.000 0.435 89 Y N 1.811 122.078 120.300 -0.055 0.000 2.465 89 Y HA 0.078 4.627 4.550 -0.000 0.000 0.331 89 Y C -1.251 174.707 175.900 0.095 0.000 1.102 89 Y CA -1.371 56.784 58.100 0.092 0.000 1.358 89 Y CB 0.122 38.721 38.460 0.231 0.000 1.213 89 Y HN 0.394 nan 8.280 nan 0.000 0.525 90 P HA -0.292 nan 4.420 nan 0.000 0.217 90 P C 1.465 178.963 177.300 0.331 0.000 1.151 90 P CA 1.809 65.167 63.100 0.430 0.000 0.849 90 P CB -0.211 31.679 31.700 0.317 0.000 0.787 91 F N 1.135 121.184 119.950 0.165 0.000 2.333 91 F HA -0.092 4.435 4.527 -0.000 0.000 0.300 91 F C 1.960 177.777 175.800 0.028 0.000 1.083 91 F CA 1.608 59.659 58.000 0.084 0.000 1.395 91 F CB -2.264 36.760 39.000 0.041 0.000 1.056 91 F HN -0.043 nan 8.300 nan 0.000 0.529 92 T N -2.906 111.170 114.554 -0.796 0.000 2.809 92 T HA -0.184 4.166 4.350 -0.000 0.000 0.260 92 T C 1.671 176.136 174.700 -0.392 0.000 1.039 92 T CA 1.125 62.744 62.100 -0.803 0.000 1.141 92 T CB -1.308 67.066 68.868 -0.823 0.000 0.869 92 T HN 0.535 nan 8.240 nan 0.000 0.437 93 W N 2.276 123.470 121.300 -0.176 0.000 2.350 93 W HA -0.011 4.649 4.660 -0.000 0.000 0.289 93 W C 2.254 178.725 176.519 -0.079 0.000 1.215 93 W CA 0.525 57.807 57.345 -0.104 0.000 1.236 93 W CB -0.228 29.201 29.460 -0.052 0.000 1.130 93 W HN 0.275 nan 8.180 nan 0.000 0.541 94 D N 0.172 120.672 120.400 0.167 0.000 2.097 94 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 94 D C 2.234 178.567 176.300 0.055 0.000 0.989 94 D CA 1.844 55.916 54.000 0.119 0.000 0.827 94 D CB -0.860 40.015 40.800 0.125 0.000 0.966 94 D HN 0.151 nan 8.370 nan 0.000 0.456 95 A N 0.978 123.755 122.820 -0.072 0.000 1.917 95 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 95 A C 2.256 179.808 177.584 -0.054 0.000 1.182 95 A CA 2.055 53.970 52.037 -0.203 0.000 0.633 95 A CB -0.659 17.997 19.000 -0.573 0.000 0.819 95 A HN 0.263 nan 8.150 nan 0.000 0.448 96 V N -3.211 116.682 119.914 -0.035 0.000 3.499 96 V HA 0.320 4.439 4.120 -0.000 0.000 0.308 96 V C 0.646 176.809 176.094 0.115 0.000 1.319 96 V CA -0.048 62.259 62.300 0.012 0.000 1.194 96 V CB -0.950 30.842 31.823 -0.052 0.000 1.072 96 V HN 0.403 nan 8.190 nan 0.000 0.426 97 R N 0.848 121.434 120.500 0.143 0.000 2.255 97 R HA 0.456 4.796 4.340 -0.000 0.000 0.326 97 R C -1.724 174.711 176.300 0.225 0.000 0.986 97 R CA -0.700 55.494 56.100 0.157 0.000 0.847 97 R CB 1.183 31.556 30.300 0.122 0.000 1.111 97 R HN 0.489 nan 8.270 nan 0.000 0.452 98 Y N 4.841 125.185 120.300 0.073 0.000 2.329 98 Y HA 0.187 4.737 4.550 -0.000 0.000 0.328 98 Y C -0.675 175.259 175.900 0.057 0.000 0.992 98 Y CA -1.062 57.082 58.100 0.073 0.000 1.151 98 Y CB 1.066 39.576 38.460 0.084 0.000 1.150 98 Y HN 0.861 nan 8.280 nan 0.000 0.450 99 N N 4.114 122.518 118.700 -0.495 0.000 2.758 99 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 99 N C 0.899 176.318 175.510 -0.152 0.000 1.076 99 N CA 1.757 54.566 53.050 -0.403 0.000 0.696 99 N CB -1.122 37.046 38.487 -0.532 0.000 0.979 99 N HN 1.354 nan 8.380 nan 0.000 0.550 100 G N -1.785 106.969 108.800 -0.076 0.000 2.245 100 G HA2 -0.395 3.564 3.960 -0.000 0.000 0.264 100 G HA3 -0.395 3.564 3.960 -0.000 0.000 0.264 100 G C 0.147 175.041 174.900 -0.010 0.000 0.985 100 G CA 1.060 46.141 45.100 -0.031 0.000 0.625 100 G HN 0.546 nan 8.290 nan 0.000 0.536 101 K N 0.025 120.431 120.400 0.009 0.000 2.123 101 K HA 0.683 5.003 4.320 -0.000 0.000 0.259 101 K C 0.230 176.870 176.600 0.067 0.000 0.960 101 K CA -0.846 55.460 56.287 0.031 0.000 0.872 101 K CB 1.636 34.165 32.500 0.048 0.000 1.079 101 K HN 0.115 nan 8.250 nan 0.000 0.440 102 L N 4.613 125.854 121.223 0.031 0.000 2.281 102 L HA 0.268 4.608 4.340 -0.000 0.000 0.285 102 L C 1.074 177.978 176.870 0.057 0.000 1.074 102 L CA -0.109 54.757 54.840 0.043 0.000 0.817 102 L CB 0.389 42.427 42.059 -0.034 0.000 1.168 102 L HN 0.718 nan 8.230 nan 0.000 0.434 103 I N 0.190 120.823 120.570 0.105 0.000 3.976 103 I HA 0.606 4.775 4.170 -0.000 0.000 0.337 103 I C 0.398 176.598 176.117 0.138 0.000 1.359 103 I CA -0.160 61.228 61.300 0.147 0.000 1.098 103 I CB 0.444 38.584 38.000 0.232 0.000 1.027 103 I HN 0.526 nan 8.210 nan 0.000 0.394 104 A N 0.175 123.005 122.820 0.017 0.000 2.549 104 A HA 0.612 4.932 4.320 -0.000 0.000 0.291 104 A C -2.061 175.458 177.584 -0.108 0.000 1.034 104 A CA -0.490 51.532 52.037 -0.026 0.000 0.655 104 A CB 0.409 19.277 19.000 -0.220 0.000 1.299 104 A HN 0.156 nan 8.150 nan 0.000 0.427 105 Y N 0.690 120.949 120.300 -0.068 0.000 2.350 105 Y HA 0.458 5.007 4.550 -0.000 0.000 0.340 105 Y C -2.226 173.527 175.900 -0.246 0.000 1.006 105 Y CA -1.903 56.148 58.100 -0.081 0.000 1.166 105 Y CB 0.865 39.322 38.460 -0.006 0.000 1.168 105 Y HN 0.359 nan 8.280 nan 0.000 0.502 106 P HA 0.041 nan 4.420 nan 0.000 0.267 106 P C 0.073 177.254 177.300 -0.199 0.000 1.205 106 P CA 0.273 63.167 63.100 -0.344 0.000 0.765 106 P CB 0.944 32.276 31.700 -0.614 0.000 0.828 107 I N 1.507 122.019 120.570 -0.097 0.000 3.443 107 I HA 0.372 4.542 4.170 -0.000 0.000 0.277 107 I C 0.875 176.996 176.117 0.007 0.000 1.169 107 I CA 0.480 61.783 61.300 0.005 0.000 1.419 107 I CB -0.805 37.274 38.000 0.132 0.000 1.331 107 I HN 0.301 nan 8.210 nan 0.000 0.458 108 A N 0.304 123.123 122.820 -0.001 0.000 2.597 108 A HA 0.609 4.929 4.320 -0.000 0.000 0.292 108 A C -1.292 176.309 177.584 0.028 0.000 1.057 108 A CA -0.401 51.653 52.037 0.028 0.000 0.674 108 A CB 1.138 20.184 19.000 0.076 0.000 1.278 108 A HN -0.183 nan 8.150 nan 0.000 0.416 109 V N 1.693 121.640 119.914 0.056 0.000 2.465 109 V HA 0.441 4.560 4.120 -0.000 0.000 0.279 109 V C 0.004 176.175 176.094 0.129 0.000 1.045 109 V CA -0.099 62.260 62.300 0.098 0.000 0.938 109 V CB 1.060 32.977 31.823 0.157 0.000 0.986 109 V HN 0.880 nan 8.190 nan 0.000 0.467 110 E N 3.060 123.362 120.200 0.170 0.000 2.227 110 E HA 0.861 5.211 4.350 -0.000 0.000 0.268 110 E C -0.682 176.047 176.600 0.216 0.000 0.907 110 E CA -0.889 55.630 56.400 0.199 0.000 0.786 110 E CB 2.406 32.295 29.700 0.315 0.000 1.191 110 E HN 0.813 nan 8.360 nan 0.000 0.411 111 A N 2.497 125.406 122.820 0.148 0.000 2.512 111 A HA 0.353 4.673 4.320 -0.000 0.000 0.294 111 A C -1.042 176.559 177.584 0.028 0.000 1.054 111 A CA -0.771 51.336 52.037 0.117 0.000 0.756 111 A CB 0.585 19.651 19.000 0.111 0.000 1.293 111 A HN 0.542 nan 8.150 nan 0.000 0.395 112 L N 1.832 123.041 121.223 -0.023 0.000 2.485 112 L HA 0.377 4.717 4.340 -0.000 0.000 0.275 112 L C 0.635 177.498 176.870 -0.012 0.000 1.207 112 L CA 0.334 55.138 54.840 -0.060 0.000 0.855 112 L CB 0.865 42.848 42.059 -0.127 0.000 1.114 112 L HN 0.730 nan 8.230 nan 0.000 0.485 113 S N 2.447 118.151 115.700 0.008 0.000 2.667 113 S HA 0.492 4.962 4.470 -0.000 0.000 0.292 113 S C -1.020 173.585 174.600 0.008 0.000 1.126 113 S CA -0.681 57.536 58.200 0.028 0.000 0.881 113 S CB 2.079 65.330 63.200 0.085 0.000 1.132 113 S HN 0.378 nan 8.310 nan 0.000 0.492 114 L N 3.301 124.521 121.223 -0.005 0.000 2.278 114 L HA 0.443 4.782 4.340 -0.000 0.000 0.287 114 L C -1.257 175.657 176.870 0.074 0.000 1.072 114 L CA -0.155 54.672 54.840 -0.021 0.000 0.819 114 L CB -0.124 41.886 42.059 -0.082 0.000 1.176 114 L HN 0.519 nan 8.230 nan 0.000 0.435 115 I N 6.931 127.512 120.570 0.019 0.000 2.392 115 I HA 0.385 4.555 4.170 -0.000 0.000 0.295 115 I C -0.236 175.976 176.117 0.159 0.000 0.985 115 I CA -0.562 60.736 61.300 -0.003 0.000 1.221 115 I CB 1.127 38.932 38.000 -0.325 0.000 1.366 115 I HN 0.531 nan 8.210 nan 0.000 0.467 116 Y N 3.089 123.501 120.300 0.187 0.000 2.588 116 Y HA 0.515 5.065 4.550 -0.000 0.000 0.343 116 Y C -0.567 175.601 175.900 0.448 0.000 1.065 116 Y CA -1.471 56.844 58.100 0.357 0.000 1.038 116 Y CB 0.969 39.511 38.460 0.138 0.000 1.297 116 Y HN 0.512 nan 8.280 nan 0.000 0.467 117 N N 2.501 121.399 118.700 0.330 0.000 2.437 117 N HA 0.150 4.890 4.740 -0.000 0.000 0.243 117 N C 0.230 175.794 175.510 0.090 0.000 1.041 117 N CA -0.031 53.032 53.050 0.022 0.000 0.940 117 N CB 0.943 39.313 38.487 -0.196 0.000 1.133 117 N HN 0.885 nan 8.380 nan 0.000 0.506 118 K N 1.799 122.193 120.400 -0.009 0.000 2.063 118 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 118 K C 0.505 177.136 176.600 0.051 0.000 1.048 118 K CA 1.206 57.531 56.287 0.063 0.000 0.928 118 K CB 0.230 32.704 32.500 -0.043 0.000 0.713 118 K HN 0.551 nan 8.250 nan 0.000 0.442 119 D N 0.575 120.975 120.400 0.000 0.000 2.309 119 D HA -0.112 4.528 4.640 -0.000 0.000 0.212 119 D C 1.694 177.994 176.300 0.001 0.000 0.968 119 D CA 1.037 55.032 54.000 -0.008 0.000 0.882 119 D CB 0.192 40.974 40.800 -0.030 0.000 0.918 119 D HN 0.249 nan 8.370 nan 0.000 0.503 120 L N -0.932 120.300 121.223 0.015 0.000 2.526 120 L HA 0.143 4.482 4.340 -0.000 0.000 0.210 120 L C 0.517 177.413 176.870 0.042 0.000 1.048 120 L CA 0.068 54.918 54.840 0.016 0.000 0.852 120 L CB 0.788 42.845 42.059 -0.002 0.000 1.128 120 L HN -0.110 nan 8.230 nan 0.000 0.482 121 L N 1.749 123.028 121.223 0.093 0.000 2.556 121 L HA 0.357 4.697 4.340 -0.000 0.000 0.243 121 L C -1.644 175.311 176.870 0.142 0.000 1.331 121 L CA -1.682 53.214 54.840 0.093 0.000 0.927 121 L CB 0.677 42.797 42.059 0.102 0.000 1.219 121 L HN -0.223 nan 8.230 nan 0.000 0.490 122 P HA -0.134 nan 4.420 nan 0.000 0.217 122 P C -0.359 176.973 177.300 0.053 0.000 1.148 122 P CA 1.134 64.298 63.100 0.106 0.000 0.828 122 P CB 0.253 31.981 31.700 0.046 0.000 0.783 123 N N 0.892 119.572 118.700 -0.033 0.000 2.696 123 N HA 0.245 4.985 4.740 -0.000 0.000 0.246 123 N C -2.468 172.928 175.510 -0.192 0.000 1.057 123 N CA -1.361 51.622 53.050 -0.111 0.000 0.867 123 N CB 1.384 39.829 38.487 -0.071 0.000 1.141 123 N HN 0.234 nan 8.380 nan 0.000 0.517 124 P HA 0.276 nan 4.420 nan 0.000 0.272 124 P C -2.552 174.581 177.300 -0.278 0.000 1.223 124 P CA -0.867 61.980 63.100 -0.423 0.000 0.784 124 P CB 0.030 31.208 31.700 -0.870 0.000 0.923 125 P HA 0.058 nan 4.420 nan 0.000 0.267 125 P C 0.765 177.952 177.300 -0.189 0.000 1.201 125 P CA 0.257 63.252 63.100 -0.174 0.000 0.775 125 P CB 0.299 31.895 31.700 -0.174 0.000 0.854 126 K N -0.243 120.073 120.400 -0.141 0.000 2.373 126 K HA 0.152 4.472 4.320 -0.000 0.000 0.200 126 K C 0.487 177.022 176.600 -0.109 0.000 1.054 126 K CA 0.610 56.822 56.287 -0.125 0.000 1.065 126 K CB 0.312 32.758 32.500 -0.091 0.000 0.886 126 K HN 0.677 nan 8.250 nan 0.000 0.546 127 T N -4.331 110.160 114.554 -0.105 0.000 2.916 127 T HA 0.295 4.645 4.350 -0.000 0.000 0.305 127 T C 0.312 174.985 174.700 -0.044 0.000 1.119 127 T CA -0.839 61.231 62.100 -0.049 0.000 1.008 127 T CB 0.779 69.649 68.868 0.003 0.000 1.129 127 T HN 0.058 nan 8.240 nan 0.000 0.480 128 W N 0.906 122.163 121.300 -0.072 0.000 2.363 128 W HA 0.060 4.720 4.660 -0.000 0.000 0.296 128 W C 2.151 178.720 176.519 0.084 0.000 1.212 128 W CA 1.228 58.532 57.345 -0.068 0.000 1.260 128 W CB -0.295 28.948 29.460 -0.362 0.000 1.131 128 W HN 0.840 nan 8.180 nan 0.000 0.530 129 E N 0.172 120.505 120.200 0.222 0.000 2.160 129 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 129 E C 1.857 178.627 176.600 0.284 0.000 0.991 129 E CA 1.835 58.441 56.400 0.344 0.000 0.810 129 E CB -0.457 29.345 29.700 0.169 0.000 0.742 129 E HN 0.526 nan 8.360 nan 0.000 0.466 130 E N 0.369 120.661 120.200 0.154 0.000 2.489 130 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 130 E C 1.491 178.125 176.600 0.055 0.000 1.057 130 E CA 0.088 56.536 56.400 0.080 0.000 0.866 130 E CB 0.080 29.793 29.700 0.021 0.000 0.916 130 E HN 0.164 nan 8.360 nan 0.000 0.500 131 I N 1.946 122.578 120.570 0.104 0.000 2.163 131 I HA -0.150 4.020 4.170 -0.000 0.000 0.243 131 I C -0.433 175.641 176.117 -0.071 0.000 1.085 131 I CA 0.954 62.281 61.300 0.044 0.000 1.347 131 I CB -2.208 35.881 38.000 0.148 0.000 1.044 131 I HN 0.087 nan 8.210 nan 0.000 0.408 132 P HA -0.195 nan 4.420 nan 0.000 0.214 132 P C 1.780 178.904 177.300 -0.292 0.000 1.169 132 P CA 2.446 65.237 63.100 -0.515 0.000 0.908 132 P CB -0.066 31.483 31.700 -0.251 0.000 0.791 133 A N -0.896 121.873 122.820 -0.086 0.000 1.908 133 A HA -0.219 4.100 4.320 -0.000 0.000 0.218 133 A C 2.177 179.748 177.584 -0.022 0.000 1.181 133 A CA 1.779 53.804 52.037 -0.019 0.000 0.627 133 A CB -1.762 17.242 19.000 0.007 0.000 0.818 133 A HN 0.169 nan 8.150 nan 0.000 0.445 134 L N 0.281 121.483 121.223 -0.034 0.000 2.079 134 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 134 L C 1.892 178.756 176.870 -0.010 0.000 1.081 134 L CA 2.738 57.566 54.840 -0.021 0.000 0.752 134 L CB -0.775 41.268 42.059 -0.027 0.000 0.896 134 L HN 0.508 nan 8.230 nan 0.000 0.433 135 D N -0.922 119.457 120.400 -0.036 0.000 2.097 135 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 135 D C 2.117 178.459 176.300 0.070 0.000 0.989 135 D CA 1.180 55.195 54.000 0.025 0.000 0.827 135 D CB 0.071 40.890 40.800 0.031 0.000 0.966 135 D HN 0.170 nan 8.370 nan 0.000 0.456 136 K N 0.390 120.836 120.400 0.076 0.000 2.001 136 K HA -0.202 4.118 4.320 -0.000 0.000 0.214 136 K C 2.150 178.780 176.600 0.049 0.000 1.050 136 K CA 1.361 57.697 56.287 0.083 0.000 0.934 136 K CB -0.351 32.195 32.500 0.077 0.000 0.718 136 K HN 0.411 nan 8.250 nan 0.000 0.443 137 E N 0.622 120.841 120.200 0.032 0.000 2.048 137 E HA -0.220 4.130 4.350 -0.000 0.000 0.202 137 E C 2.262 178.876 176.600 0.023 0.000 1.021 137 E CA 1.469 57.882 56.400 0.022 0.000 0.825 137 E CB -0.283 29.425 29.700 0.013 0.000 0.756 137 E HN 0.207 nan 8.360 nan 0.000 0.454 138 L N 0.712 121.950 121.223 0.025 0.000 2.083 138 L HA -0.202 4.137 4.340 -0.000 0.000 0.209 138 L C 2.485 179.372 176.870 0.028 0.000 1.083 138 L CA 0.968 55.823 54.840 0.024 0.000 0.752 138 L CB -0.284 41.792 42.059 0.028 0.000 0.899 138 L HN -0.006 nan 8.230 nan 0.000 0.433 139 K N 0.336 120.760 120.400 0.040 0.000 2.103 139 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 139 K C 2.075 178.691 176.600 0.027 0.000 1.048 139 K CA 1.455 57.766 56.287 0.040 0.000 0.930 139 K CB -0.573 31.962 32.500 0.058 0.000 0.716 139 K HN 0.295 nan 8.250 nan 0.000 0.444 140 A N 0.507 123.342 122.820 0.025 0.000 2.019 140 A HA -0.149 4.170 4.320 -0.000 0.000 0.219 140 A C 1.428 179.019 177.584 0.012 0.000 1.164 140 A CA 1.504 53.552 52.037 0.017 0.000 0.644 140 A CB -0.252 18.758 19.000 0.016 0.000 0.805 140 A HN 0.293 nan 8.150 nan 0.000 0.449 141 K N -1.126 119.281 120.400 0.011 0.000 2.410 141 K HA 0.303 4.622 4.320 -0.000 0.000 0.200 141 K C 0.708 177.310 176.600 0.004 0.000 1.023 141 K CA 0.368 56.659 56.287 0.006 0.000 1.149 141 K CB 0.094 32.596 32.500 0.003 0.000 0.859 141 K HN 0.573 nan 8.250 nan 0.000 0.514 142 G N 2.404 111.209 108.800 0.008 0.000 2.212 142 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.255 142 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.255 142 G C -0.342 174.561 174.900 0.006 0.000 1.062 142 G CA 0.216 45.320 45.100 0.006 0.000 0.815 142 G HN 0.248 nan 8.290 nan 0.000 0.497 143 K N -1.018 119.390 120.400 0.012 0.000 2.318 143 K HA 0.815 5.135 4.320 -0.000 0.000 0.265 143 K C -0.178 176.440 176.600 0.031 0.000 1.055 143 K CA -0.270 56.025 56.287 0.013 0.000 0.896 143 K CB 1.753 34.255 32.500 0.003 0.000 1.479 143 K HN 0.721 nan 8.250 nan 0.000 0.449 144 S N -1.439 114.285 115.700 0.041 0.000 2.599 144 S HA 0.609 5.079 4.470 -0.000 0.000 0.287 144 S C 0.478 175.120 174.600 0.070 0.000 1.105 144 S CA -0.358 57.881 58.200 0.064 0.000 0.899 144 S CB 1.858 65.103 63.200 0.074 0.000 1.100 144 S HN 0.672 nan 8.310 nan 0.000 0.482 145 A N 0.584 123.450 122.820 0.077 0.000 1.874 145 A HA 0.453 4.773 4.320 -0.000 0.000 0.214 145 A C 0.552 178.197 177.584 0.103 0.000 1.189 145 A CA 1.031 53.110 52.037 0.069 0.000 0.615 145 A CB -0.597 18.425 19.000 0.037 0.000 0.830 145 A HN 1.011 nan 8.150 nan 0.000 0.443 146 L N -1.569 119.735 121.223 0.134 0.000 2.409 146 L HA 0.783 5.122 4.340 -0.000 0.000 0.262 146 L C -1.152 175.856 176.870 0.230 0.000 0.992 146 L CA -0.328 54.625 54.840 0.189 0.000 0.817 146 L CB 1.914 44.090 42.059 0.195 0.000 1.350 146 L HN 0.316 nan 8.230 nan 0.000 0.411 147 M N 5.504 125.270 119.600 0.276 0.000 2.274 147 M HA 0.497 4.976 4.480 -0.000 0.000 0.272 147 M C -1.795 174.670 176.300 0.274 0.000 1.053 147 M CA -0.286 55.141 55.300 0.211 0.000 0.978 147 M CB 1.907 34.580 32.600 0.122 0.000 1.836 147 M HN 0.587 nan 8.290 nan 0.000 0.484 148 F N 0.620 120.580 119.950 0.016 0.000 2.668 148 F HA 0.597 5.123 4.527 -0.000 0.000 0.309 148 F C -0.612 175.113 175.800 -0.124 0.000 1.117 148 F CA -1.374 56.591 58.000 -0.059 0.000 0.951 148 F CB 0.759 39.791 39.000 0.053 0.000 1.323 148 F HN 0.480 nan 8.300 nan 0.000 0.451 149 N N 1.843 120.357 118.700 -0.311 0.000 2.386 149 N HA 0.039 4.779 4.740 -0.000 0.000 0.273 149 N C 0.065 175.408 175.510 -0.279 0.000 1.331 149 N CA 0.325 53.129 53.050 -0.409 0.000 0.891 149 N CB 0.306 38.336 38.487 -0.761 0.000 1.139 149 N HN 0.807 nan 8.380 nan 0.000 0.487 150 L N 2.208 123.277 121.223 -0.258 0.000 2.640 150 L HA 0.123 4.463 4.340 -0.000 0.000 0.230 150 L C 1.481 178.340 176.870 -0.018 0.000 1.123 150 L CA -0.068 54.674 54.840 -0.163 0.000 0.900 150 L CB 0.067 41.981 42.059 -0.241 0.000 1.146 150 L HN 0.451 nan 8.230 nan 0.000 0.484 151 Q N 0.019 119.816 119.800 -0.006 0.000 2.269 151 Q HA 0.097 4.437 4.340 -0.000 0.000 0.201 151 Q C 0.345 176.401 176.000 0.093 0.000 0.946 151 Q CA 0.779 56.599 55.803 0.028 0.000 0.877 151 Q CB 0.334 29.079 28.738 0.012 0.000 0.963 151 Q HN 0.301 nan 8.270 nan 0.000 0.472 152 E N 1.585 121.901 120.200 0.193 0.000 2.156 152 E HA 0.146 4.496 4.350 -0.000 0.000 0.279 152 E C -1.708 175.143 176.600 0.419 0.000 0.965 152 E CA -2.121 54.461 56.400 0.302 0.000 0.789 152 E CB 1.692 31.672 29.700 0.467 0.000 1.098 152 E HN -0.055 nan 8.360 nan 0.000 0.397 153 P HA -0.198 nan 4.420 nan 0.000 0.220 153 P C 1.347 178.971 177.300 0.540 0.000 1.148 153 P CA 0.925 64.264 63.100 0.398 0.000 0.803 153 P CB 0.171 32.080 31.700 0.348 0.000 0.782 154 Y N 0.842 121.263 120.300 0.201 0.000 2.151 154 Y HA -0.229 4.321 4.550 -0.000 0.000 0.284 154 Y C 2.049 178.073 175.900 0.207 0.000 1.166 154 Y CA 1.755 59.906 58.100 0.085 0.000 1.163 154 Y CB -1.249 37.038 38.460 -0.288 0.000 0.974 154 Y HN -0.203 nan 8.280 nan 0.000 0.511 155 F N -1.486 118.708 119.950 0.406 0.000 2.456 155 F HA -0.067 4.459 4.527 -0.000 0.000 0.298 155 F C 2.214 178.243 175.800 0.383 0.000 1.104 155 F CA 1.404 59.621 58.000 0.362 0.000 1.435 155 F CB -0.391 38.951 39.000 0.570 0.000 1.078 155 F HN -0.100 nan 8.300 nan 0.000 0.546 156 T N -1.074 113.837 114.554 0.594 0.000 3.037 156 T HA -0.116 4.234 4.350 -0.000 0.000 0.252 156 T C 1.759 176.642 174.700 0.304 0.000 1.073 156 T CA 0.072 62.444 62.100 0.454 0.000 1.091 156 T CB -0.285 68.822 68.868 0.399 0.000 0.935 156 T HN 0.465 nan 8.240 nan 0.000 0.488 157 W N 2.698 124.117 121.300 0.199 0.000 2.338 157 W HA -0.117 4.542 4.660 -0.000 0.000 0.304 157 W C -1.677 174.860 176.519 0.030 0.000 1.212 157 W CA 1.108 58.548 57.345 0.159 0.000 1.264 157 W CB -1.084 28.582 29.460 0.344 0.000 1.142 157 W HN 0.254 nan 8.180 nan 0.000 0.512 158 P HA -0.253 nan 4.420 nan 0.000 0.216 158 P C 1.989 179.169 177.300 -0.200 0.000 1.154 158 P CA 2.082 65.139 63.100 -0.071 0.000 0.865 158 P CB -0.524 31.197 31.700 0.034 0.000 0.789 159 L N -1.445 119.621 121.223 -0.262 0.000 2.068 159 L HA -0.073 4.267 4.340 -0.000 0.000 0.204 159 L C 2.249 178.790 176.870 -0.549 0.000 1.076 159 L CA 1.334 55.851 54.840 -0.538 0.000 0.753 159 L CB -0.546 40.966 42.059 -0.912 0.000 0.910 159 L HN -0.145 nan 8.230 nan 0.000 0.439 160 I N 0.220 120.498 120.570 -0.487 0.000 2.208 160 I HA -0.309 3.860 4.170 -0.000 0.000 0.245 160 I C 2.612 178.361 176.117 -0.612 0.000 1.097 160 I CA 1.327 62.322 61.300 -0.508 0.000 1.363 160 I CB -0.403 37.327 38.000 -0.451 0.000 1.051 160 I HN 0.357 nan 8.210 nan 0.000 0.413 161 A N 0.325 122.648 122.820 -0.830 0.000 2.016 161 A HA 0.055 4.374 4.320 -0.000 0.000 0.217 161 A C 2.540 179.932 177.584 -0.320 0.000 1.162 161 A CA 1.105 52.718 52.037 -0.706 0.000 0.662 161 A CB -0.593 17.838 19.000 -0.949 0.000 0.812 161 A HN 0.389 nan 8.150 nan 0.000 0.450 162 A N 0.408 123.082 122.820 -0.243 0.000 1.894 162 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 162 A C 1.599 179.174 177.584 -0.016 0.000 1.237 162 A CA 2.366 54.356 52.037 -0.078 0.000 0.660 162 A CB -0.763 18.239 19.000 0.003 0.000 0.835 162 A HN 0.453 nan 8.150 nan 0.000 0.461 163 D N -2.355 118.070 120.400 0.042 0.000 2.538 163 D HA 0.395 5.035 4.640 -0.000 0.000 0.234 163 D C 0.898 177.205 176.300 0.011 0.000 1.191 163 D CA 1.114 55.140 54.000 0.044 0.000 0.828 163 D CB -0.355 40.519 40.800 0.123 0.000 0.981 163 D HN 0.621 nan 8.370 nan 0.000 0.490 164 G N -1.083 107.710 108.800 -0.012 0.000 2.316 164 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.203 164 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.203 164 G C 0.787 175.738 174.900 0.084 0.000 0.999 164 G CA -0.273 44.851 45.100 0.041 0.000 0.649 164 G HN 0.596 nan 8.290 nan 0.000 0.489 165 G N 0.241 108.999 108.800 -0.071 0.000 2.544 165 G HA2 0.667 4.627 3.960 -0.000 0.000 0.242 165 G HA3 0.667 4.627 3.960 -0.000 0.000 0.242 165 G C -0.300 174.585 174.900 -0.026 0.000 1.247 165 G CA 0.640 45.652 45.100 -0.147 0.000 0.840 165 G HN 1.688 nan 8.290 nan 0.000 0.578 166 Y N -2.166 118.183 120.300 0.081 0.000 2.656 166 Y HA 0.690 5.240 4.550 -0.000 0.000 0.334 166 Y C 0.618 176.733 175.900 0.360 0.000 1.179 166 Y CA -0.719 57.551 58.100 0.284 0.000 1.050 166 Y CB 0.621 39.157 38.460 0.125 0.000 1.308 166 Y HN 0.720 nan 8.280 nan 0.000 0.456 167 A N 1.213 124.191 122.820 0.264 0.000 1.858 167 A HA 0.395 4.715 4.320 -0.000 0.000 0.215 167 A C -0.461 176.785 177.584 -0.564 0.000 1.320 167 A CA 1.079 52.755 52.037 -0.602 0.000 0.601 167 A CB -0.442 17.796 19.000 -1.270 0.000 0.976 167 A HN 0.545 nan 8.150 nan 0.000 0.470 168 F N -0.499 119.556 119.950 0.174 0.000 2.529 168 F HA 0.456 4.982 4.527 -0.000 0.000 0.320 168 F C 0.112 176.202 175.800 0.484 0.000 1.118 168 F CA -0.959 57.221 58.000 0.300 0.000 0.915 168 F CB 1.652 40.720 39.000 0.114 0.000 1.161 168 F HN 0.157 nan 8.300 nan 0.000 0.445 169 K N 2.139 122.908 120.400 0.615 0.000 2.401 169 K HA 0.069 4.389 4.320 -0.000 0.000 0.278 169 K C -1.262 175.558 176.600 0.366 0.000 1.018 169 K CA -0.226 56.229 56.287 0.280 0.000 0.981 169 K CB 0.425 33.000 32.500 0.124 0.000 0.933 169 K HN 0.664 nan 8.250 nan 0.000 0.477 170 Y N 3.553 123.902 120.300 0.082 0.000 2.477 170 Y HA 0.174 4.724 4.550 -0.000 0.000 0.349 170 Y C -0.765 175.077 175.900 -0.097 0.000 0.977 170 Y CA -0.770 57.259 58.100 -0.120 0.000 1.214 170 Y CB 0.663 39.003 38.460 -0.200 0.000 1.124 170 Y HN 0.592 nan 8.280 nan 0.000 0.521 171 E N 4.545 124.571 120.200 -0.290 0.000 2.145 171 E HA 0.216 4.566 4.350 -0.000 0.000 0.270 171 E C -0.197 176.169 176.600 -0.391 0.000 0.906 171 E CA -0.530 55.712 56.400 -0.263 0.000 0.761 171 E CB 0.504 30.141 29.700 -0.105 0.000 1.116 171 E HN 0.592 nan 8.360 nan 0.000 0.408 172 N N 4.053 122.549 118.700 -0.341 0.000 2.722 172 N HA -0.317 4.423 4.740 -0.000 0.000 0.274 172 N C 0.564 175.867 175.510 -0.344 0.000 0.987 172 N CA 1.853 54.732 53.050 -0.285 0.000 0.817 172 N CB -0.949 37.442 38.487 -0.160 0.000 0.921 172 N HN 0.843 nan 8.380 nan 0.000 0.565 173 G N -0.317 108.134 108.800 -0.583 0.000 2.424 173 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.207 173 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.207 173 G C 0.054 174.670 174.900 -0.473 0.000 1.061 173 G CA 0.440 45.283 45.100 -0.429 0.000 0.657 173 G HN 0.899 nan 8.290 nan 0.000 0.508 174 K N -0.927 119.172 120.400 -0.502 0.000 2.213 174 K HA 0.748 5.068 4.320 -0.000 0.000 0.254 174 K C -1.204 175.291 176.600 -0.174 0.000 1.062 174 K CA -1.194 54.983 56.287 -0.184 0.000 0.884 174 K CB 1.003 33.493 32.500 -0.017 0.000 1.437 174 K HN 0.106 nan 8.250 nan 0.000 0.464 175 Y N 0.750 121.181 120.300 0.219 0.000 2.328 175 Y HA 0.193 4.743 4.550 -0.000 0.000 0.337 175 Y C -0.615 175.322 175.900 0.062 0.000 1.008 175 Y CA -0.488 57.729 58.100 0.195 0.000 1.129 175 Y CB 1.359 39.907 38.460 0.148 0.000 1.185 175 Y HN 0.637 nan 8.280 nan 0.000 0.476 176 D N 4.311 124.856 120.400 0.243 0.000 2.393 176 D HA 0.080 4.720 4.640 -0.000 0.000 0.232 176 D C 0.950 177.349 176.300 0.165 0.000 1.192 176 D CA -0.305 53.789 54.000 0.156 0.000 0.882 176 D CB 0.380 41.269 40.800 0.150 0.000 1.038 176 D HN 0.612 nan 8.370 nan 0.000 0.499 177 I N 0.395 120.967 120.570 0.004 0.000 3.241 177 I HA -0.030 4.140 4.170 -0.000 0.000 0.280 177 I C 1.037 177.239 176.117 0.142 0.000 1.320 177 I CA 0.332 61.564 61.300 -0.113 0.000 1.413 177 I CB -0.038 37.813 38.000 -0.248 0.000 1.060 177 I HN 0.047 nan 8.210 nan 0.000 0.500 178 K N 0.687 121.185 120.400 0.164 0.000 2.323 178 K HA 0.110 4.429 4.320 -0.000 0.000 0.197 178 K C 0.297 177.027 176.600 0.217 0.000 1.043 178 K CA 0.417 56.805 56.287 0.169 0.000 0.997 178 K CB -0.103 32.469 32.500 0.121 0.000 0.807 178 K HN 0.325 nan 8.250 nan 0.000 0.497 179 D N 1.630 122.195 120.400 0.276 0.000 2.456 179 D HA 0.132 4.772 4.640 -0.000 0.000 0.219 179 D C -1.137 175.405 176.300 0.403 0.000 1.126 179 D CA -0.220 53.968 54.000 0.314 0.000 0.890 179 D CB 0.586 41.573 40.800 0.313 0.000 1.025 179 D HN -0.301 nan 8.370 nan 0.000 0.511 180 V N 2.704 122.757 119.914 0.232 0.000 2.448 180 V HA 0.568 4.688 4.120 -0.000 0.000 0.295 180 V C 1.021 176.968 176.094 -0.246 0.000 1.025 180 V CA -0.872 61.441 62.300 0.021 0.000 0.859 180 V CB 1.973 33.819 31.823 0.038 0.000 0.988 180 V HN 0.590 nan 8.190 nan 0.000 0.431 181 G N 2.474 110.779 108.800 -0.824 0.000 4.699 181 G HA2 0.392 4.352 3.960 -0.000 0.000 0.308 181 G HA3 0.392 4.352 3.960 -0.000 0.000 0.308 181 G C 0.559 175.187 174.900 -0.453 0.000 1.399 181 G CA 0.385 44.853 45.100 -1.053 0.000 1.221 181 G HN 0.856 nan 8.290 nan 0.000 0.596 182 V N -2.314 117.516 119.914 -0.140 0.000 3.661 182 V HA 0.239 4.359 4.120 -0.000 0.000 0.271 182 V C 1.165 177.264 176.094 0.008 0.000 1.315 182 V CA 1.204 63.536 62.300 0.054 0.000 1.072 182 V CB 0.878 32.808 31.823 0.178 0.000 0.830 182 V HN 0.254 nan 8.190 nan 0.000 0.443 183 D N 1.824 122.209 120.400 -0.026 0.000 2.369 183 D HA 0.068 4.708 4.640 -0.000 0.000 0.211 183 D C 0.820 177.116 176.300 -0.007 0.000 1.077 183 D CA 0.162 54.159 54.000 -0.004 0.000 0.842 183 D CB -0.112 40.694 40.800 0.010 0.000 0.947 183 D HN 0.746 nan 8.370 nan 0.000 0.509 184 N N -0.053 118.629 118.700 -0.030 0.000 2.317 184 N HA 0.164 4.903 4.740 -0.000 0.000 0.245 184 N C 1.288 176.803 175.510 0.009 0.000 1.294 184 N CA 0.304 53.353 53.050 -0.001 0.000 0.924 184 N CB 0.334 38.828 38.487 0.012 0.000 1.186 184 N HN -0.076 nan 8.380 nan 0.000 0.495 185 A N -0.005 122.830 122.820 0.026 0.000 1.865 185 A HA -0.020 4.299 4.320 -0.000 0.000 0.217 185 A C 2.100 179.703 177.584 0.031 0.000 1.191 185 A CA 2.120 54.175 52.037 0.029 0.000 0.623 185 A CB -1.810 17.210 19.000 0.033 0.000 0.826 185 A HN 0.834 nan 8.150 nan 0.000 0.444 186 G N -0.600 108.218 108.800 0.030 0.000 2.469 186 G HA2 -0.057 3.902 3.960 -0.000 0.000 0.219 186 G HA3 -0.057 3.902 3.960 -0.000 0.000 0.219 186 G C 1.738 176.637 174.900 -0.001 0.000 1.150 186 G CA 1.710 46.829 45.100 0.031 0.000 0.763 186 G HN 0.860 nan 8.290 nan 0.000 0.561 187 A N 0.777 123.567 122.820 -0.050 0.000 1.873 187 A HA 0.021 4.340 4.320 -0.000 0.000 0.215 187 A C 2.313 179.858 177.584 -0.066 0.000 1.186 187 A CA 1.972 53.943 52.037 -0.109 0.000 0.616 187 A CB -0.363 18.576 19.000 -0.102 0.000 0.823 187 A HN 0.384 nan 8.150 nan 0.000 0.442 188 K N -0.123 120.267 120.400 -0.017 0.000 2.032 188 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 188 K C 2.352 178.966 176.600 0.024 0.000 1.048 188 K CA 1.226 57.516 56.287 0.004 0.000 0.927 188 K CB -0.437 32.075 32.500 0.021 0.000 0.712 188 K HN 0.436 nan 8.250 nan 0.000 0.441 189 A N 1.424 124.289 122.820 0.075 0.000 1.869 189 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 189 A C 2.468 180.112 177.584 0.101 0.000 1.203 189 A CA 2.353 54.506 52.037 0.193 0.000 0.638 189 A CB -1.652 17.534 19.000 0.310 0.000 0.831 189 A HN 0.465 nan 8.150 nan 0.000 0.450 190 G N -0.482 108.249 108.800 -0.115 0.000 2.491 190 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 190 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 190 G C 1.498 176.174 174.900 -0.372 0.000 1.180 190 G CA 1.348 46.078 45.100 -0.617 0.000 0.774 190 G HN 0.564 nan 8.290 nan 0.000 0.562 191 L N 1.095 122.203 121.223 -0.192 0.000 2.079 191 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 191 L C 2.923 179.755 176.870 -0.063 0.000 1.081 191 L CA 2.672 57.448 54.840 -0.106 0.000 0.752 191 L CB -1.060 40.971 42.059 -0.048 0.000 0.896 191 L HN 0.237 nan 8.230 nan 0.000 0.433 192 T N -0.685 113.852 114.554 -0.027 0.000 2.674 192 T HA -0.238 4.112 4.350 -0.000 0.000 0.265 192 T C 1.658 176.367 174.700 0.016 0.000 1.039 192 T CA 1.831 63.939 62.100 0.013 0.000 1.150 192 T CB -0.663 68.241 68.868 0.060 0.000 0.864 192 T HN 0.379 nan 8.240 nan 0.000 0.427 193 F N 1.592 121.470 119.950 -0.121 0.000 2.091 193 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 193 F C 2.034 177.773 175.800 -0.102 0.000 1.103 193 F CA 1.066 59.002 58.000 -0.108 0.000 1.228 193 F CB -0.524 38.291 39.000 -0.308 0.000 0.984 193 F HN 0.040 nan 8.300 nan 0.000 0.477 194 L N 0.006 121.217 121.223 -0.019 0.000 1.970 194 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 194 L C 2.340 179.188 176.870 -0.036 0.000 1.071 194 L CA 1.894 56.726 54.840 -0.012 0.000 0.751 194 L CB -1.174 40.872 42.059 -0.022 0.000 0.889 194 L HN 0.047 nan 8.230 nan 0.000 0.432 195 V N 0.334 120.224 119.914 -0.040 0.000 2.370 195 V HA -0.375 3.745 4.120 -0.000 0.000 0.252 195 V C 2.314 178.375 176.094 -0.055 0.000 1.068 195 V CA 2.141 64.419 62.300 -0.036 0.000 1.061 195 V CB -0.918 30.889 31.823 -0.026 0.000 0.656 195 V HN 0.547 nan 8.190 nan 0.000 0.455 196 D N -0.233 120.107 120.400 -0.099 0.000 2.144 196 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 196 D C 2.144 178.388 176.300 -0.094 0.000 0.978 196 D CA 1.105 55.035 54.000 -0.117 0.000 0.833 196 D CB -0.148 40.539 40.800 -0.187 0.000 0.961 196 D HN 0.376 nan 8.370 nan 0.000 0.470 197 L N 0.312 121.472 121.223 -0.106 0.000 2.042 197 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 197 L C 2.329 179.231 176.870 0.053 0.000 1.076 197 L CA 0.677 55.546 54.840 0.047 0.000 0.749 197 L CB -0.309 41.808 42.059 0.098 0.000 0.893 197 L HN -0.010 nan 8.230 nan 0.000 0.432 198 I N -0.264 120.309 120.570 0.005 0.000 2.163 198 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 198 I C 2.542 178.633 176.117 -0.043 0.000 1.081 198 I CA 1.346 62.637 61.300 -0.014 0.000 1.353 198 I CB -0.483 37.503 38.000 -0.023 0.000 1.054 198 I HN 0.070 nan 8.210 nan 0.000 0.407 199 K N 1.134 121.504 120.400 -0.049 0.000 2.034 199 K HA -0.184 4.136 4.320 -0.000 0.000 0.214 199 K C 0.998 177.543 176.600 -0.093 0.000 1.051 199 K CA 1.907 58.158 56.287 -0.059 0.000 0.931 199 K CB -0.368 32.101 32.500 -0.051 0.000 0.715 199 K HN 0.386 nan 8.250 nan 0.000 0.446 200 N N 0.942 119.564 118.700 -0.130 0.000 2.410 200 N HA 0.061 4.801 4.740 -0.000 0.000 0.231 200 N C -1.061 174.174 175.510 -0.458 0.000 1.172 200 N CA 0.034 52.922 53.050 -0.270 0.000 0.849 200 N CB 0.269 38.592 38.487 -0.275 0.000 1.116 200 N HN 0.113 nan 8.380 nan 0.000 0.485 201 K N 0.203 120.462 120.400 -0.235 0.000 3.177 201 K HA -0.255 4.065 4.320 -0.000 0.000 0.266 201 K C -0.410 176.084 176.600 -0.178 0.000 0.937 201 K CA 0.464 56.646 56.287 -0.174 0.000 0.702 201 K CB -1.101 31.311 32.500 -0.145 0.000 1.365 201 K HN 0.595 nan 8.250 nan 0.000 0.466 202 H N -1.189 117.884 119.070 0.005 0.000 2.652 202 H HA 0.321 4.877 4.556 -0.000 0.000 0.274 202 H C 0.327 175.681 175.328 0.044 0.000 1.021 202 H CA 0.290 56.354 56.048 0.028 0.000 1.187 202 H CB 0.535 30.318 29.762 0.034 0.000 1.505 202 H HN 0.377 nan 8.280 nan 0.000 0.530 203 M N 0.441 120.109 119.600 0.115 0.000 2.523 203 M HA 0.196 4.676 4.480 -0.000 0.000 0.287 203 M C -1.760 174.544 176.300 0.006 0.000 1.160 203 M CA -0.547 54.794 55.300 0.068 0.000 0.902 203 M CB 2.066 34.724 32.600 0.096 0.000 1.752 203 M HN -0.180 nan 8.290 nan 0.000 0.504 204 N N 1.456 120.142 118.700 -0.022 0.000 2.434 204 N HA 0.564 5.303 4.740 -0.000 0.000 0.272 204 N C 0.553 176.025 175.510 -0.063 0.000 1.040 204 N CA 0.468 53.495 53.050 -0.038 0.000 0.956 204 N CB 1.861 40.327 38.487 -0.034 0.000 1.108 204 N HN 0.696 nan 8.380 nan 0.000 0.481 205 A N 2.178 124.967 122.820 -0.052 0.000 1.972 205 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 205 A C 1.272 178.819 177.584 -0.061 0.000 1.169 205 A CA 1.590 53.593 52.037 -0.057 0.000 0.635 205 A CB -0.277 18.699 19.000 -0.040 0.000 0.810 205 A HN 0.818 nan 8.150 nan 0.000 0.446 206 D N -0.711 119.658 120.400 -0.051 0.000 2.328 206 D HA 0.007 4.647 4.640 -0.000 0.000 0.226 206 D C -0.192 176.075 176.300 -0.055 0.000 1.066 206 D CA 0.291 54.263 54.000 -0.046 0.000 0.861 206 D CB -0.871 39.910 40.800 -0.032 0.000 0.912 206 D HN 0.168 nan 8.370 nan 0.000 0.521 207 T N 2.266 116.771 114.554 -0.082 0.000 2.834 207 T HA 0.254 4.604 4.350 -0.000 0.000 0.298 207 T C -0.014 174.619 174.700 -0.113 0.000 0.966 207 T CA -0.199 61.843 62.100 -0.096 0.000 1.141 207 T CB 1.008 69.798 68.868 -0.131 0.000 0.905 207 T HN 0.356 nan 8.240 nan 0.000 0.535 208 D N 1.157 121.512 120.400 -0.075 0.000 2.525 208 D HA 0.174 4.814 4.640 -0.000 0.000 0.249 208 D C 0.983 177.255 176.300 -0.048 0.000 1.072 208 D CA -1.082 52.886 54.000 -0.054 0.000 1.067 208 D CB 0.205 41.004 40.800 -0.002 0.000 1.282 208 D HN 0.334 nan 8.370 nan 0.000 0.587 209 Y N 0.266 120.480 120.300 -0.144 0.000 2.114 209 Y HA -0.276 4.274 4.550 -0.000 0.000 0.282 209 Y C 2.579 178.453 175.900 -0.044 0.000 1.165 209 Y CA 2.775 60.796 58.100 -0.132 0.000 1.148 209 Y CB -0.445 37.967 38.460 -0.081 0.000 0.972 209 Y HN 0.392 nan 8.280 nan 0.000 0.504 210 S N -0.219 115.599 115.700 0.196 0.000 2.343 210 S HA -0.169 4.301 4.470 -0.000 0.000 0.219 210 S C 1.972 176.583 174.600 0.019 0.000 1.033 210 S CA 1.540 59.815 58.200 0.126 0.000 1.014 210 S CB -0.605 62.667 63.200 0.120 0.000 0.915 210 S HN 0.436 nan 8.310 nan 0.000 0.435 211 I N 2.339 122.912 120.570 0.005 0.000 2.087 211 I HA -0.240 3.930 4.170 -0.000 0.000 0.240 211 I C 2.843 178.946 176.117 -0.023 0.000 1.054 211 I CA 1.882 63.176 61.300 -0.010 0.000 1.311 211 I CB -2.007 35.980 38.000 -0.021 0.000 1.024 211 I HN 0.399 nan 8.210 nan 0.000 0.402 212 A N 0.121 122.904 122.820 -0.062 0.000 1.902 212 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 212 A C 2.391 179.938 177.584 -0.062 0.000 1.181 212 A CA 1.872 53.874 52.037 -0.059 0.000 0.623 212 A CB -0.756 18.182 19.000 -0.104 0.000 0.818 212 A HN 0.570 nan 8.150 nan 0.000 0.443 213 E N -0.055 120.041 120.200 -0.172 0.000 2.085 213 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 213 E C 2.083 178.687 176.600 0.007 0.000 0.994 213 E CA 1.209 57.519 56.400 -0.149 0.000 0.801 213 E CB -0.292 29.270 29.700 -0.230 0.000 0.743 213 E HN 0.523 nan 8.360 nan 0.000 0.453 214 A N 1.036 123.862 122.820 0.010 0.000 1.933 214 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 214 A C 2.374 179.984 177.584 0.043 0.000 1.175 214 A CA 1.765 53.822 52.037 0.033 0.000 0.628 214 A CB -0.727 18.288 19.000 0.026 0.000 0.814 214 A HN 0.435 nan 8.150 nan 0.000 0.444 215 A N -1.227 121.622 122.820 0.048 0.000 1.873 215 A HA 0.004 4.324 4.320 -0.000 0.000 0.215 215 A C 2.061 179.684 177.584 0.064 0.000 1.186 215 A CA 1.512 53.578 52.037 0.048 0.000 0.616 215 A CB -0.720 18.311 19.000 0.051 0.000 0.823 215 A HN 0.640 nan 8.150 nan 0.000 0.442 216 F N 1.471 121.406 119.950 -0.024 0.000 2.134 216 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 216 F C 1.727 177.511 175.800 -0.027 0.000 1.097 216 F CA 1.958 59.946 58.000 -0.020 0.000 1.264 216 F CB -0.183 38.799 39.000 -0.030 0.000 1.001 216 F HN 0.203 nan 8.300 nan 0.000 0.479 217 N N 0.423 119.233 118.700 0.183 0.000 2.512 217 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 217 N C 1.241 176.740 175.510 -0.018 0.000 1.073 217 N CA 0.862 53.964 53.050 0.087 0.000 0.911 217 N CB -0.249 38.300 38.487 0.103 0.000 0.964 217 N HN 0.403 nan 8.380 nan 0.000 0.447 218 K N -0.580 119.799 120.400 -0.036 0.000 2.374 218 K HA 0.171 4.491 4.320 -0.000 0.000 0.196 218 K C 0.455 177.001 176.600 -0.090 0.000 1.023 218 K CA 0.197 56.458 56.287 -0.044 0.000 1.103 218 K CB 0.532 33.020 32.500 -0.020 0.000 0.848 218 K HN 0.107 nan 8.250 nan 0.000 0.528 219 G N 2.503 111.197 108.800 -0.176 0.000 2.225 219 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.264 219 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.264 219 G C 0.196 175.011 174.900 -0.142 0.000 1.060 219 G CA 0.430 45.393 45.100 -0.228 0.000 0.833 219 G HN 0.476 nan 8.290 nan 0.000 0.498 220 E N -1.207 118.931 120.200 -0.103 0.000 2.431 220 E HA 0.146 4.496 4.350 -0.000 0.000 0.200 220 E C 0.998 177.583 176.600 -0.025 0.000 0.995 220 E CA 0.705 57.077 56.400 -0.046 0.000 0.915 220 E CB 0.805 30.494 29.700 -0.019 0.000 0.930 220 E HN 0.332 nan 8.360 nan 0.000 0.496 221 T N -0.907 113.628 114.554 -0.031 0.000 2.876 221 T HA 0.481 4.831 4.350 -0.000 0.000 0.289 221 T C 0.442 175.155 174.700 0.022 0.000 1.014 221 T CA -0.185 61.939 62.100 0.039 0.000 0.986 221 T CB 1.708 70.648 68.868 0.121 0.000 1.021 221 T HN 0.002 nan 8.240 nan 0.000 0.458 222 A N 4.505 127.368 122.820 0.072 0.000 2.014 222 A HA 0.359 4.679 4.320 -0.000 0.000 0.218 222 A C 0.825 178.581 177.584 0.287 0.000 1.163 222 A CA 0.910 53.008 52.037 0.101 0.000 0.652 222 A CB -0.279 18.772 19.000 0.085 0.000 0.808 222 A HN 0.765 nan 8.150 nan 0.000 0.449 223 M N -2.641 117.156 119.600 0.329 0.000 2.618 223 M HA 0.533 5.012 4.480 -0.000 0.000 0.281 223 M C -0.612 175.866 176.300 0.296 0.000 1.267 223 M CA -0.319 55.201 55.300 0.367 0.000 0.845 223 M CB 2.481 35.177 32.600 0.160 0.000 1.732 223 M HN 0.015 nan 8.290 nan 0.000 0.461 224 T N 0.668 115.264 114.554 0.069 0.000 2.821 224 T HA 0.753 5.103 4.350 -0.000 0.000 0.306 224 T C -2.086 172.570 174.700 -0.073 0.000 1.313 224 T CA -0.564 61.525 62.100 -0.019 0.000 1.012 224 T CB 1.398 70.125 68.868 -0.236 0.000 1.298 224 T HN 0.585 nan 8.240 nan 0.000 0.502 225 I N 3.885 124.463 120.570 0.015 0.000 2.410 225 I HA 0.538 4.708 4.170 -0.000 0.000 0.286 225 I C -0.048 176.191 176.117 0.203 0.000 1.009 225 I CA -0.705 60.608 61.300 0.022 0.000 1.111 225 I CB 1.541 39.474 38.000 -0.113 0.000 1.262 225 I HN 0.487 nan 8.210 nan 0.000 0.443 226 N N 3.003 121.766 118.700 0.105 0.000 3.243 226 N HA 0.563 5.303 4.740 -0.000 0.000 0.280 226 N C -0.879 174.513 175.510 -0.197 0.000 1.545 226 N CA -0.387 52.746 53.050 0.138 0.000 0.854 226 N CB 2.466 40.954 38.487 0.001 0.000 1.612 226 N HN 0.616 nan 8.380 nan 0.000 0.577 227 G N 0.066 108.390 108.800 -0.792 0.000 2.552 227 G HA2 0.476 4.436 3.960 -0.000 0.000 0.324 227 G HA3 0.476 4.436 3.960 -0.000 0.000 0.324 227 G C -1.897 172.004 174.900 -1.665 0.000 1.217 227 G CA -1.129 43.087 45.100 -1.473 0.000 0.989 227 G HN 0.293 nan 8.290 nan 0.000 0.490 228 P HA -0.192 nan 4.420 nan 0.000 0.217 228 P C 1.552 177.937 177.300 -1.525 0.000 1.158 228 P CA 2.289 64.132 63.100 -2.095 0.000 0.887 228 P CB -0.088 30.927 31.700 -1.141 0.000 0.792 229 W N 0.176 121.125 121.300 -0.583 0.000 2.321 229 W HA -0.152 4.507 4.660 -0.000 0.000 0.285 229 W C 1.954 178.320 176.519 -0.254 0.000 1.213 229 W CA 1.223 58.370 57.345 -0.330 0.000 1.205 229 W CB -2.067 27.274 29.460 -0.197 0.000 1.134 229 W HN -0.107 nan 8.180 nan 0.000 0.549 230 A N 0.155 122.618 122.820 -0.595 0.000 2.067 230 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 230 A C 1.641 179.157 177.584 -0.113 0.000 1.156 230 A CA 1.112 53.019 52.037 -0.218 0.000 0.683 230 A CB -1.261 17.570 19.000 -0.281 0.000 0.808 230 A HN 0.441 nan 8.150 nan 0.000 0.455 231 W N 0.881 122.074 121.300 -0.179 0.000 2.342 231 W HA -0.110 4.550 4.660 -0.000 0.000 0.297 231 W C 2.423 178.874 176.519 -0.113 0.000 1.213 231 W CA 0.698 57.926 57.345 -0.196 0.000 1.251 231 W CB -1.689 27.755 29.460 -0.026 0.000 1.136 231 W HN 0.332 nan 8.180 nan 0.000 0.526 232 S N 1.029 116.820 115.700 0.152 0.000 2.359 232 S HA -0.246 4.224 4.470 -0.000 0.000 0.223 232 S C 1.654 176.296 174.600 0.071 0.000 1.039 232 S CA 1.944 60.209 58.200 0.109 0.000 1.042 232 S CB -0.668 62.571 63.200 0.066 0.000 0.915 232 S HN 0.250 nan 8.310 nan 0.000 0.439 233 N N 1.402 120.132 118.700 0.049 0.000 2.223 233 N HA 0.021 4.760 4.740 -0.000 0.000 0.185 233 N C 1.584 177.109 175.510 0.024 0.000 1.016 233 N CA 0.902 53.977 53.050 0.042 0.000 0.863 233 N CB -0.495 38.024 38.487 0.054 0.000 0.983 233 N HN 0.459 nan 8.380 nan 0.000 0.429 234 I N 0.598 121.148 120.570 -0.033 0.000 2.353 234 I HA -0.184 3.985 4.170 -0.000 0.000 0.248 234 I C 1.430 177.550 176.117 0.006 0.000 1.119 234 I CA 0.885 62.124 61.300 -0.103 0.000 1.417 234 I CB -0.243 37.444 38.000 -0.521 0.000 1.078 234 I HN -0.022 nan 8.210 nan 0.000 0.421 235 D N 1.046 121.492 120.400 0.078 0.000 2.084 235 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 235 D C 2.216 178.579 176.300 0.105 0.000 0.990 235 D CA 1.885 55.985 54.000 0.167 0.000 0.826 235 D CB -0.510 40.389 40.800 0.165 0.000 0.971 235 D HN 0.253 nan 8.370 nan 0.000 0.453 236 T N 0.735 115.333 114.554 0.075 0.000 2.699 236 T HA -0.173 4.176 4.350 -0.000 0.000 0.268 236 T C 1.952 176.682 174.700 0.049 0.000 1.036 236 T CA 1.876 64.009 62.100 0.055 0.000 1.147 236 T CB -0.375 68.520 68.868 0.046 0.000 0.862 236 T HN 0.219 nan 8.240 nan 0.000 0.446 237 S N 0.370 116.100 115.700 0.050 0.000 2.603 237 S HA 0.044 4.514 4.470 -0.000 0.000 0.229 237 S C 0.962 175.586 174.600 0.040 0.000 0.972 237 S CA 0.457 58.681 58.200 0.040 0.000 0.935 237 S CB -0.344 62.879 63.200 0.038 0.000 0.769 237 S HN 0.276 nan 8.310 nan 0.000 0.536 238 K N -0.308 120.127 120.400 0.059 0.000 3.185 238 K HA -0.112 4.208 4.320 -0.000 0.000 0.298 238 K C -0.291 176.342 176.600 0.056 0.000 1.178 238 K CA 0.802 57.122 56.287 0.055 0.000 0.882 238 K CB -2.656 29.861 32.500 0.029 0.000 1.218 238 K HN 0.462 nan 8.250 nan 0.000 0.454 239 V N 1.300 121.259 119.914 0.076 0.000 2.637 239 V HA 0.047 4.167 4.120 -0.000 0.000 0.296 239 V C 0.809 176.991 176.094 0.147 0.000 1.046 239 V CA -0.427 61.907 62.300 0.057 0.000 1.066 239 V CB 1.235 33.062 31.823 0.006 0.000 0.968 239 V HN 0.301 nan 8.190 nan 0.000 0.483 240 N N 4.627 123.357 118.700 0.049 0.000 2.508 240 N HA 0.203 4.943 4.740 -0.000 0.000 0.253 240 N C -0.749 174.761 175.510 0.001 0.000 1.145 240 N CA -0.332 52.721 53.050 0.004 0.000 0.973 240 N CB -0.070 38.388 38.487 -0.049 0.000 1.305 240 N HN 0.575 nan 8.380 nan 0.000 0.506 241 Y N 0.587 120.818 120.300 -0.115 0.000 2.534 241 Y HA 0.905 5.455 4.550 -0.000 0.000 0.329 241 Y C 0.411 176.074 175.900 -0.395 0.000 1.154 241 Y CA -1.597 56.395 58.100 -0.179 0.000 1.192 241 Y CB 0.771 39.255 38.460 0.041 0.000 1.275 241 Y HN 0.232 nan 8.280 nan 0.000 0.491 242 G N 0.165 108.562 108.800 -0.672 0.000 2.563 242 G HA2 0.593 4.553 3.960 -0.000 0.000 0.302 242 G HA3 0.593 4.553 3.960 -0.000 0.000 0.302 242 G C -2.193 172.491 174.900 -0.360 0.000 1.301 242 G CA -1.123 43.513 45.100 -0.773 0.000 0.965 242 G HN 0.686 nan 8.290 nan 0.000 0.480 243 V N 0.529 120.356 119.914 -0.146 0.000 2.483 243 V HA 0.793 4.913 4.120 -0.000 0.000 0.297 243 V C 0.210 176.340 176.094 0.060 0.000 1.027 243 V CA -0.410 61.875 62.300 -0.024 0.000 0.855 243 V CB 1.180 32.876 31.823 -0.211 0.000 0.995 243 V HN 1.012 nan 8.190 nan 0.000 0.424 244 T N 2.458 117.082 114.554 0.116 0.000 2.647 244 T HA 0.570 4.920 4.350 -0.000 0.000 0.295 244 T C -0.685 174.018 174.700 0.006 0.000 1.126 244 T CA -0.087 62.044 62.100 0.053 0.000 1.040 244 T CB 1.845 70.740 68.868 0.046 0.000 1.472 244 T HN 0.847 nan 8.240 nan 0.000 0.500 245 V N 1.977 121.875 119.914 -0.026 0.000 2.740 245 V HA 0.442 4.562 4.120 -0.000 0.000 0.303 245 V C 0.502 176.556 176.094 -0.067 0.000 1.054 245 V CA -0.495 61.783 62.300 -0.036 0.000 1.106 245 V CB -0.632 31.167 31.823 -0.040 0.000 0.957 245 V HN 0.732 nan 8.190 nan 0.000 0.486 246 L N 6.301 127.492 121.223 -0.054 0.000 2.483 246 L HA 0.291 4.630 4.340 -0.000 0.000 0.276 246 L C -1.441 175.357 176.870 -0.120 0.000 1.213 246 L CA -1.326 53.458 54.840 -0.093 0.000 0.843 246 L CB 0.121 42.175 42.059 -0.009 0.000 1.107 246 L HN 0.571 nan 8.230 nan 0.000 0.487 247 P HA 0.029 nan 4.420 nan 0.000 0.271 247 P C -0.516 176.786 177.300 0.003 0.000 1.244 247 P CA -0.333 62.600 63.100 -0.278 0.000 0.793 247 P CB 0.398 31.698 31.700 -0.666 0.000 0.984 248 T N -2.355 112.244 114.554 0.075 0.000 2.943 248 T HA 0.604 4.953 4.350 -0.000 0.000 0.284 248 T C -0.964 173.929 174.700 0.322 0.000 1.015 248 T CA -0.596 61.609 62.100 0.174 0.000 1.042 248 T CB 0.801 69.699 68.868 0.050 0.000 1.055 248 T HN 0.291 nan 8.240 nan 0.000 0.500 249 F N 1.542 121.507 119.950 0.025 0.000 2.539 249 F HA 0.532 5.058 4.527 -0.000 0.000 0.318 249 F C 0.539 176.262 175.800 -0.128 0.000 1.135 249 F CA -1.275 56.643 58.000 -0.137 0.000 0.915 249 F CB 1.383 40.194 39.000 -0.315 0.000 1.176 249 F HN 0.927 nan 8.300 nan 0.000 0.440 250 K N 4.456 124.393 120.400 -0.772 0.000 3.016 250 K HA -0.218 4.102 4.320 -0.000 0.000 0.262 250 K C 0.960 177.388 176.600 -0.287 0.000 1.043 250 K CA 0.946 56.862 56.287 -0.619 0.000 0.761 250 K CB -1.559 30.442 32.500 -0.831 0.000 1.230 250 K HN 1.442 nan 8.250 nan 0.000 0.485 251 G N -0.635 108.061 108.800 -0.173 0.000 2.184 251 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.264 251 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.264 251 G C 0.002 174.866 174.900 -0.061 0.000 0.975 251 G CA 0.752 45.796 45.100 -0.094 0.000 0.642 251 G HN 0.346 nan 8.290 nan 0.000 0.536 252 Q N 0.482 120.248 119.800 -0.057 0.000 2.227 252 Q HA 0.491 4.831 4.340 -0.000 0.000 0.245 252 Q C -2.565 173.451 176.000 0.027 0.000 0.926 252 Q CA -1.837 53.956 55.803 -0.018 0.000 0.895 252 Q CB 1.343 30.071 28.738 -0.017 0.000 1.230 252 Q HN 0.225 nan 8.270 nan 0.000 0.450 253 P HA 0.134 nan 4.420 nan 0.000 0.277 253 P C -0.719 176.607 177.300 0.044 0.000 1.240 253 P CA -0.238 62.880 63.100 0.031 0.000 0.798 253 P CB 0.725 32.430 31.700 0.008 0.000 0.979 254 S N 1.734 117.478 115.700 0.073 0.000 2.499 254 S HA 0.200 4.670 4.470 -0.000 0.000 0.275 254 S C 0.079 174.681 174.600 0.005 0.000 1.257 254 S CA -0.209 58.027 58.200 0.061 0.000 1.050 254 S CB -0.166 63.132 63.200 0.163 0.000 0.937 254 S HN 0.189 nan 8.310 nan 0.000 0.490 255 K N 4.664 125.029 120.400 -0.058 0.000 2.229 255 K HA 0.267 4.587 4.320 -0.000 0.000 0.247 255 K C -2.404 174.179 176.600 -0.028 0.000 1.117 255 K CA -1.998 54.254 56.287 -0.059 0.000 1.036 255 K CB 0.247 32.680 32.500 -0.111 0.000 1.654 255 K HN 0.359 nan 8.250 nan 0.000 0.405 256 P HA 0.028 nan 4.420 nan 0.000 0.275 256 P C -0.570 176.860 177.300 0.217 0.000 1.227 256 P CA -0.384 62.775 63.100 0.097 0.000 0.781 256 P CB 0.594 32.312 31.700 0.030 0.000 0.906 257 F N 2.463 122.590 119.950 0.296 0.000 2.504 257 F HA 0.071 4.598 4.527 -0.000 0.000 0.369 257 F C 0.648 176.614 175.800 0.277 0.000 1.082 257 F CA -0.096 58.099 58.000 0.326 0.000 1.216 257 F CB 0.421 39.666 39.000 0.408 0.000 1.108 257 F HN 0.033 nan 8.300 nan 0.000 0.554 258 V N 4.069 124.310 119.914 0.545 0.000 2.567 258 V HA 0.662 4.782 4.120 -0.000 0.000 0.289 258 V C 0.517 176.891 176.094 0.466 0.000 1.049 258 V CA -0.558 61.989 62.300 0.412 0.000 0.969 258 V CB 1.175 33.189 31.823 0.318 0.000 0.995 258 V HN 0.870 nan 8.190 nan 0.000 0.471 259 G N 2.537 111.584 108.800 0.413 0.000 2.482 259 G HA2 0.611 4.571 3.960 -0.000 0.000 0.317 259 G HA3 0.611 4.571 3.960 -0.000 0.000 0.317 259 G C -1.384 173.715 174.900 0.331 0.000 1.241 259 G CA -0.517 44.828 45.100 0.408 0.000 0.967 259 G HN 0.529 nan 8.290 nan 0.000 0.482 260 V N 2.709 122.909 119.914 0.476 0.000 2.334 260 V HA 0.227 4.347 4.120 -0.000 0.000 0.281 260 V C -0.060 176.094 176.094 0.101 0.000 1.016 260 V CA -0.768 61.619 62.300 0.145 0.000 0.832 260 V CB 1.167 32.893 31.823 -0.161 0.000 0.999 260 V HN 0.694 nan 8.190 nan 0.000 0.439 261 L N 6.260 127.506 121.223 0.038 0.000 2.562 261 L HA 0.342 4.681 4.340 -0.000 0.000 0.271 261 L C 0.336 177.204 176.870 -0.004 0.000 1.167 261 L CA 1.097 55.954 54.840 0.029 0.000 0.917 261 L CB 0.283 42.380 42.059 0.063 0.000 1.187 261 L HN 0.722 nan 8.230 nan 0.000 0.482 262 S N 3.659 119.320 115.700 -0.065 0.000 2.568 262 S HA 0.917 5.387 4.470 -0.000 0.000 0.293 262 S C -0.685 173.760 174.600 -0.259 0.000 1.089 262 S CA -0.423 57.615 58.200 -0.270 0.000 0.945 262 S CB 1.847 64.654 63.200 -0.654 0.000 1.077 262 S HN 0.910 nan 8.310 nan 0.000 0.485 263 A N 1.232 123.840 122.820 -0.353 0.000 2.311 263 A HA 0.795 5.115 4.320 -0.000 0.000 0.306 263 A C 0.121 177.661 177.584 -0.073 0.000 1.189 263 A CA -0.617 51.109 52.037 -0.518 0.000 0.791 263 A CB 0.635 18.946 19.000 -1.148 0.000 1.172 263 A HN 0.938 nan 8.150 nan 0.000 0.481 264 G N 0.887 109.809 108.800 0.204 0.000 2.417 264 G HA2 0.567 4.527 3.960 -0.000 0.000 0.334 264 G HA3 0.567 4.527 3.960 -0.000 0.000 0.334 264 G C -0.897 174.061 174.900 0.096 0.000 1.150 264 G CA -0.488 44.785 45.100 0.288 0.000 0.923 264 G HN 0.485 nan 8.290 nan 0.000 0.485 265 I N 1.624 122.271 120.570 0.127 0.000 2.315 265 I HA 0.163 4.332 4.170 -0.000 0.000 0.291 265 I C 0.477 176.643 176.117 0.081 0.000 1.006 265 I CA -1.231 60.114 61.300 0.076 0.000 1.265 265 I CB 1.255 39.313 38.000 0.097 0.000 1.387 265 I HN 0.358 nan 8.210 nan 0.000 0.475 266 N N 4.789 123.522 118.700 0.056 0.000 2.359 266 N HA -0.036 4.704 4.740 -0.000 0.000 0.261 266 N C 1.095 176.631 175.510 0.044 0.000 1.267 266 N CA 0.596 53.701 53.050 0.091 0.000 0.864 266 N CB 1.104 39.607 38.487 0.026 0.000 1.063 266 N HN 0.769 nan 8.380 nan 0.000 0.474 267 A N 4.087 126.933 122.820 0.044 0.000 1.986 267 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 267 A C 1.881 179.460 177.584 -0.007 0.000 1.171 267 A CA 2.048 54.098 52.037 0.022 0.000 0.640 267 A CB -0.451 18.556 19.000 0.012 0.000 0.811 267 A HN 0.770 nan 8.150 nan 0.000 0.451 268 A N -1.037 121.762 122.820 -0.036 0.000 2.195 268 A HA 0.359 4.679 4.320 -0.000 0.000 0.210 268 A C 1.404 178.962 177.584 -0.043 0.000 1.165 268 A CA 0.751 52.760 52.037 -0.048 0.000 0.806 268 A CB -0.497 18.456 19.000 -0.079 0.000 0.847 268 A HN 0.503 nan 8.150 nan 0.000 0.482 269 S N 1.191 116.868 115.700 -0.038 0.000 2.558 269 S HA 0.157 4.627 4.470 -0.000 0.000 0.293 269 S C -1.146 173.440 174.600 -0.023 0.000 1.292 269 S CA -0.374 57.803 58.200 -0.039 0.000 1.063 269 S CB 0.724 63.903 63.200 -0.036 0.000 0.831 269 S HN 0.341 nan 8.310 nan 0.000 0.499 270 P HA 0.157 nan 4.420 nan 0.000 0.261 270 P C -0.301 176.997 177.300 -0.005 0.000 1.268 270 P CA 0.124 63.216 63.100 -0.013 0.000 0.833 270 P CB 0.103 31.793 31.700 -0.017 0.000 1.231 271 N N 0.549 119.244 118.700 -0.007 0.000 2.389 271 N HA 0.117 4.857 4.740 -0.000 0.000 0.260 271 N C 1.027 176.544 175.510 0.011 0.000 1.191 271 N CA -0.234 52.819 53.050 0.004 0.000 0.885 271 N CB 0.473 38.958 38.487 -0.003 0.000 1.162 271 N HN 0.199 nan 8.380 nan 0.000 0.512 272 K N 0.869 121.277 120.400 0.014 0.000 2.074 272 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 272 K C 1.602 178.223 176.600 0.035 0.000 1.048 272 K CA 1.331 57.634 56.287 0.026 0.000 0.926 272 K CB 0.207 32.727 32.500 0.032 0.000 0.713 272 K HN 0.058 nan 8.250 nan 0.000 0.444 273 E N 1.392 121.614 120.200 0.038 0.000 2.051 273 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 273 E C 1.895 178.534 176.600 0.065 0.000 0.991 273 E CA 1.154 57.582 56.400 0.047 0.000 0.799 273 E CB -0.243 29.484 29.700 0.045 0.000 0.748 273 E HN 0.203 nan 8.360 nan 0.000 0.449 274 L N -0.102 121.168 121.223 0.079 0.000 2.012 274 L HA -0.208 4.131 4.340 -0.000 0.000 0.210 274 L C 2.524 179.439 176.870 0.075 0.000 1.073 274 L CA 1.176 56.101 54.840 0.142 0.000 0.748 274 L CB -0.832 41.316 42.059 0.148 0.000 0.891 274 L HN 0.193 nan 8.230 nan 0.000 0.431 275 A N 1.666 124.495 122.820 0.015 0.000 1.859 275 A HA -0.320 4.000 4.320 -0.000 0.000 0.218 275 A C 2.311 179.873 177.584 -0.037 0.000 1.209 275 A CA 2.758 54.781 52.037 -0.024 0.000 0.639 275 A CB -0.731 18.261 19.000 -0.013 0.000 0.835 275 A HN 0.584 nan 8.150 nan 0.000 0.450 276 K N -0.238 120.136 120.400 -0.045 0.000 2.147 276 K HA -0.170 4.149 4.320 -0.000 0.000 0.205 276 K C 1.883 178.400 176.600 -0.138 0.000 1.049 276 K CA 1.714 57.909 56.287 -0.153 0.000 0.936 276 K CB -0.312 32.167 32.500 -0.035 0.000 0.722 276 K HN 0.635 nan 8.250 nan 0.000 0.446 277 E N 0.586 120.791 120.200 0.008 0.000 2.051 277 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 277 E C 1.848 178.528 176.600 0.132 0.000 0.991 277 E CA 1.186 57.660 56.400 0.122 0.000 0.799 277 E CB -0.228 29.630 29.700 0.264 0.000 0.748 277 E HN 0.479 nan 8.360 nan 0.000 0.449 278 F N 1.097 120.890 119.950 -0.261 0.000 2.134 278 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 278 F C 1.803 177.483 175.800 -0.199 0.000 1.097 278 F CA 1.341 58.982 58.000 -0.599 0.000 1.264 278 F CB -0.097 38.228 39.000 -1.124 0.000 1.001 278 F HN 0.003 nan 8.300 nan 0.000 0.479 279 L N 0.046 121.076 121.223 -0.321 0.000 2.027 279 L HA -0.158 4.182 4.340 -0.000 0.000 0.206 279 L C 2.462 179.113 176.870 -0.365 0.000 1.074 279 L CA 1.734 56.315 54.840 -0.431 0.000 0.745 279 L CB -0.805 40.915 42.059 -0.564 0.000 0.898 279 L HN 0.167 nan 8.230 nan 0.000 0.433 280 E N -0.012 119.957 120.200 -0.385 0.000 2.072 280 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 280 E C 1.382 178.017 176.600 0.059 0.000 0.982 280 E CA 0.844 57.090 56.400 -0.257 0.000 0.803 280 E CB 0.079 29.394 29.700 -0.642 0.000 0.755 280 E HN 0.457 nan 8.360 nan 0.000 0.453 281 N N -0.925 117.798 118.700 0.039 0.000 2.280 281 N HA 0.031 4.770 4.740 -0.000 0.000 0.192 281 N C 0.326 175.718 175.510 -0.196 0.000 1.109 281 N CA 0.501 53.570 53.050 0.032 0.000 0.855 281 N CB 0.525 39.086 38.487 0.123 0.000 0.974 281 N HN 0.200 nan 8.380 nan 0.000 0.482 282 Y N -0.511 119.665 120.300 -0.206 0.000 3.011 282 Y HA 0.191 4.741 4.550 -0.000 0.000 0.231 282 Y C 1.726 177.414 175.900 -0.353 0.000 0.983 282 Y CA -0.359 57.579 58.100 -0.270 0.000 1.429 282 Y CB -0.432 37.806 38.460 -0.370 0.000 1.491 282 Y HN -0.151 nan 8.280 nan 0.000 0.444 283 L N 0.542 121.505 121.223 -0.433 0.000 1.988 283 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 283 L C 0.931 177.720 176.870 -0.134 0.000 1.071 283 L CA 1.859 56.519 54.840 -0.301 0.000 0.744 283 L CB -0.773 41.091 42.059 -0.325 0.000 0.893 283 L HN 0.168 nan 8.230 nan 0.000 0.433 284 L N 1.382 122.560 121.223 -0.074 0.000 2.650 284 L HA 0.124 4.464 4.340 -0.000 0.000 0.239 284 L C -0.033 176.826 176.870 -0.019 0.000 1.412 284 L CA 0.052 54.898 54.840 0.011 0.000 1.219 284 L CB -1.496 40.673 42.059 0.182 0.000 1.534 284 L HN 0.479 nan 8.230 nan 0.000 0.430 285 T N -6.354 108.146 114.554 -0.090 0.000 2.883 285 T HA 0.301 4.651 4.350 -0.000 0.000 0.296 285 T C 0.462 175.053 174.700 -0.181 0.000 1.117 285 T CA -0.821 61.215 62.100 -0.107 0.000 1.006 285 T CB 1.969 70.761 68.868 -0.126 0.000 1.191 285 T HN 0.020 nan 8.240 nan 0.000 0.508 286 D N 0.486 120.792 120.400 -0.157 0.000 2.097 286 D HA -0.103 4.537 4.640 -0.000 0.000 0.195 286 D C 2.038 178.100 176.300 -0.396 0.000 0.989 286 D CA 1.876 55.714 54.000 -0.271 0.000 0.827 286 D CB -0.054 40.743 40.800 -0.004 0.000 0.966 286 D HN 0.918 nan 8.370 nan 0.000 0.456 287 E N 0.403 120.483 120.200 -0.200 0.000 2.153 287 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 287 E C 2.151 178.648 176.600 -0.172 0.000 0.988 287 E CA 1.291 57.598 56.400 -0.154 0.000 0.811 287 E CB -0.498 29.151 29.700 -0.085 0.000 0.746 287 E HN 0.275 nan 8.360 nan 0.000 0.466 288 G N 2.017 110.705 108.800 -0.186 0.000 2.434 288 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.214 288 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.214 288 G C 1.658 176.453 174.900 -0.176 0.000 1.202 288 G CA 0.909 45.921 45.100 -0.146 0.000 0.788 288 G HN 0.180 nan 8.290 nan 0.000 0.539 289 L N 0.397 121.455 121.223 -0.274 0.000 2.079 289 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 289 L C 2.725 179.411 176.870 -0.307 0.000 1.081 289 L CA 1.494 56.176 54.840 -0.263 0.000 0.752 289 L CB -0.437 41.444 42.059 -0.297 0.000 0.896 289 L HN 0.366 nan 8.230 nan 0.000 0.433 290 E N 0.590 120.452 120.200 -0.563 0.000 2.085 290 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 290 E C 2.225 178.796 176.600 -0.049 0.000 0.994 290 E CA 1.324 57.565 56.400 -0.265 0.000 0.801 290 E CB 0.011 29.578 29.700 -0.222 0.000 0.743 290 E HN 0.486 nan 8.360 nan 0.000 0.453 291 A N 0.291 123.071 122.820 -0.066 0.000 1.898 291 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 291 A C 2.368 179.951 177.584 -0.001 0.000 1.181 291 A CA 1.395 53.426 52.037 -0.011 0.000 0.620 291 A CB -0.487 18.514 19.000 0.002 0.000 0.819 291 A HN 0.220 nan 8.150 nan 0.000 0.442 292 V N 0.594 120.499 119.914 -0.014 0.000 2.323 292 V HA -0.215 3.905 4.120 -0.000 0.000 0.244 292 V C 2.378 178.477 176.094 0.008 0.000 1.041 292 V CA 2.177 64.469 62.300 -0.013 0.000 1.025 292 V CB -1.120 30.691 31.823 -0.019 0.000 0.656 292 V HN 0.712 nan 8.190 nan 0.000 0.451 293 N N 1.141 119.868 118.700 0.045 0.000 2.205 293 N HA -0.229 4.510 4.740 -0.000 0.000 0.186 293 N C 1.798 177.365 175.510 0.095 0.000 1.015 293 N CA 1.728 54.839 53.050 0.102 0.000 0.862 293 N CB -0.235 38.383 38.487 0.220 0.000 0.986 293 N HN 0.690 nan 8.380 nan 0.000 0.429 294 K N -1.101 119.346 120.400 0.080 0.000 2.288 294 K HA -0.074 4.246 4.320 -0.000 0.000 0.201 294 K C 1.309 177.934 176.600 0.041 0.000 1.048 294 K CA 1.390 57.721 56.287 0.073 0.000 0.956 294 K CB -0.008 32.531 32.500 0.065 0.000 0.746 294 K HN 0.110 nan 8.250 nan 0.000 0.461 295 D N 0.918 121.324 120.400 0.008 0.000 2.106 295 D HA 0.001 4.640 4.640 -0.000 0.000 0.203 295 D C -0.211 176.071 176.300 -0.029 0.000 0.977 295 D CA 1.088 55.068 54.000 -0.034 0.000 0.844 295 D CB 0.425 41.170 40.800 -0.091 0.000 1.002 295 D HN 0.092 nan 8.370 nan 0.000 0.461 296 K N -0.098 120.288 120.400 -0.023 0.000 2.581 296 K HA 0.337 4.657 4.320 -0.000 0.000 0.249 296 K C -2.743 173.860 176.600 0.006 0.000 0.966 296 K CA -1.855 54.429 56.287 -0.005 0.000 0.811 296 K CB 2.729 35.217 32.500 -0.020 0.000 1.223 296 K HN -0.102 nan 8.250 nan 0.000 0.438 297 P HA -0.067 nan 4.420 nan 0.000 0.261 297 P C 0.158 177.423 177.300 -0.057 0.000 1.173 297 P CA 0.359 63.435 63.100 -0.040 0.000 0.760 297 P CB 0.527 32.121 31.700 -0.177 0.000 0.783 298 L N 2.092 123.328 121.223 0.022 0.000 2.446 298 L HA 0.188 4.528 4.340 -0.000 0.000 0.219 298 L C 1.636 178.526 176.870 0.033 0.000 1.116 298 L CA 1.057 55.928 54.840 0.051 0.000 0.844 298 L CB -0.699 41.415 42.059 0.092 0.000 0.970 298 L HN 0.755 nan 8.230 nan 0.000 0.457 299 G N 0.158 108.959 108.800 0.002 0.000 2.662 299 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.236 299 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.236 299 G C -0.170 174.793 174.900 0.104 0.000 1.212 299 G CA -0.249 44.867 45.100 0.027 0.000 0.968 299 G HN 0.374 nan 8.290 nan 0.000 0.576 300 A N 0.977 123.858 122.820 0.103 0.000 2.478 300 A HA 0.751 5.071 4.320 -0.000 0.000 0.327 300 A C 0.948 178.599 177.584 0.112 0.000 1.431 300 A CA 0.585 52.683 52.037 0.102 0.000 1.014 300 A CB -0.262 18.790 19.000 0.086 0.000 1.143 300 A HN 2.278 nan 8.150 nan 0.000 0.532 301 V N 0.223 120.222 119.914 0.142 0.000 3.484 301 V HA 0.364 4.483 4.120 -0.000 0.000 0.304 301 V C 1.269 177.459 176.094 0.160 0.000 1.116 301 V CA 0.643 63.035 62.300 0.153 0.000 1.187 301 V CB 0.341 32.304 31.823 0.234 0.000 1.062 301 V HN 1.031 nan 8.190 nan 0.000 0.489 302 A N 2.155 125.028 122.820 0.088 0.000 2.081 302 A HA 0.316 4.636 4.320 -0.000 0.000 0.214 302 A C 1.171 178.787 177.584 0.054 0.000 1.158 302 A CA 0.334 52.407 52.037 0.060 0.000 0.724 302 A CB -0.368 18.524 19.000 -0.180 0.000 0.826 302 A HN 1.008 nan 8.150 nan 0.000 0.463 303 L N 1.380 122.618 121.223 0.025 0.000 2.485 303 L HA 0.160 4.500 4.340 -0.000 0.000 0.279 303 L C 1.090 177.951 176.870 -0.015 0.000 1.124 303 L CA 0.208 55.019 54.840 -0.049 0.000 0.888 303 L CB -0.070 41.986 42.059 -0.007 0.000 1.217 303 L HN 0.294 nan 8.230 nan 0.000 0.464 304 K N 1.618 121.862 120.400 -0.259 0.000 2.077 304 K HA -0.284 4.036 4.320 -0.000 0.000 0.213 304 K C 2.017 178.602 176.600 -0.025 0.000 1.051 304 K CA 2.151 58.247 56.287 -0.318 0.000 0.929 304 K CB -0.317 31.881 32.500 -0.503 0.000 0.715 304 K HN 0.913 nan 8.250 nan 0.000 0.451 305 S N 0.368 116.056 115.700 -0.020 0.000 2.359 305 S HA -0.240 4.230 4.470 -0.000 0.000 0.224 305 S C 2.097 176.772 174.600 0.125 0.000 1.035 305 S CA 1.302 59.528 58.200 0.043 0.000 1.018 305 S CB -0.727 62.491 63.200 0.030 0.000 0.876 305 S HN 0.373 nan 8.310 nan 0.000 0.448 306 Y N 3.176 123.484 120.300 0.012 0.000 2.243 306 Y HA 0.030 4.579 4.550 -0.000 0.000 0.293 306 Y C 2.501 178.440 175.900 0.066 0.000 1.124 306 Y CA 1.505 59.625 58.100 0.033 0.000 1.159 306 Y CB -0.648 37.828 38.460 0.027 0.000 1.008 306 Y HN 0.496 nan 8.280 nan 0.000 0.527 307 E N 0.376 120.653 120.200 0.128 0.000 2.118 307 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 307 E C 1.757 178.377 176.600 0.032 0.000 0.992 307 E CA 2.041 58.492 56.400 0.086 0.000 0.804 307 E CB -0.595 29.266 29.700 0.269 0.000 0.741 307 E HN 0.582 nan 8.360 nan 0.000 0.458 308 E N 0.338 120.580 120.200 0.070 0.000 2.130 308 E HA -0.261 4.088 4.350 -0.000 0.000 0.196 308 E C 2.037 178.627 176.600 -0.017 0.000 0.998 308 E CA 1.710 58.139 56.400 0.048 0.000 0.806 308 E CB -0.118 29.616 29.700 0.056 0.000 0.738 308 E HN 0.758 nan 8.360 nan 0.000 0.459 309 E N 0.020 120.172 120.200 -0.079 0.000 2.122 309 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 309 E C 1.773 178.286 176.600 -0.145 0.000 0.977 309 E CA 0.403 56.741 56.400 -0.104 0.000 0.820 309 E CB -0.119 29.521 29.700 -0.101 0.000 0.770 309 E HN 0.080 nan 8.360 nan 0.000 0.462 310 L N 1.265 122.340 121.223 -0.247 0.000 2.551 310 L HA 0.110 4.449 4.340 -0.000 0.000 0.228 310 L C 2.284 179.103 176.870 -0.085 0.000 1.153 310 L CA 1.070 55.792 54.840 -0.197 0.000 0.851 310 L CB -0.450 41.434 42.059 -0.291 0.000 0.959 310 L HN 0.297 nan 8.230 nan 0.000 0.451 311 A N -0.554 122.229 122.820 -0.063 0.000 2.024 311 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 311 A C 2.175 179.741 177.584 -0.029 0.000 1.164 311 A CA 1.251 53.272 52.037 -0.027 0.000 0.643 311 A CB -0.325 18.668 19.000 -0.011 0.000 0.806 311 A HN 0.269 nan 8.150 nan 0.000 0.451 312 K N 0.797 121.174 120.400 -0.038 0.000 2.280 312 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 312 K C 0.231 176.803 176.600 -0.046 0.000 1.047 312 K CA 0.388 56.653 56.287 -0.038 0.000 0.942 312 K CB -0.540 31.937 32.500 -0.038 0.000 0.739 312 K HN 0.492 nan 8.250 nan 0.000 0.457 313 D N 2.798 123.171 120.400 -0.045 0.000 2.363 313 D HA 0.000 4.640 4.640 -0.000 0.000 0.263 313 D C -1.402 174.852 176.300 -0.077 0.000 1.258 313 D CA -1.852 52.112 54.000 -0.060 0.000 0.907 313 D CB 1.219 41.999 40.800 -0.032 0.000 1.107 313 D HN -0.049 nan 8.370 nan 0.000 0.495 314 P HA -0.185 nan 4.420 nan 0.000 0.218 314 P C 1.169 178.380 177.300 -0.149 0.000 1.146 314 P CA 0.950 63.982 63.100 -0.114 0.000 0.813 314 P CB 0.420 32.044 31.700 -0.127 0.000 0.778 315 R N -0.756 119.590 120.500 -0.257 0.000 2.066 315 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 315 R C 2.433 178.683 176.300 -0.085 0.000 1.131 315 R CA 1.225 57.064 56.100 -0.434 0.000 0.955 315 R CB -0.866 28.766 30.300 -1.114 0.000 0.851 315 R HN 0.181 nan 8.270 nan 0.000 0.432 316 I N 1.015 121.618 120.570 0.056 0.000 2.226 316 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 316 I C 2.524 178.691 176.117 0.083 0.000 1.100 316 I CA 1.447 62.855 61.300 0.180 0.000 1.374 316 I CB -0.747 37.332 38.000 0.131 0.000 1.057 316 I HN 0.146 nan 8.210 nan 0.000 0.413 317 A N 0.530 123.360 122.820 0.017 0.000 1.873 317 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 317 A C 2.526 180.112 177.584 0.004 0.000 1.193 317 A CA 2.450 54.485 52.037 -0.003 0.000 0.629 317 A CB -1.264 17.719 19.000 -0.029 0.000 0.826 317 A HN 0.426 nan 8.150 nan 0.000 0.447 318 A N -1.406 121.413 122.820 -0.001 0.000 1.969 318 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 318 A C 2.271 179.883 177.584 0.047 0.000 1.169 318 A CA 2.198 54.240 52.037 0.009 0.000 0.635 318 A CB -1.186 17.809 19.000 -0.007 0.000 0.810 318 A HN 0.466 nan 8.150 nan 0.000 0.445 319 T N 0.302 114.913 114.554 0.095 0.000 2.622 319 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 319 T C 1.947 176.694 174.700 0.077 0.000 1.047 319 T CA 1.800 63.975 62.100 0.125 0.000 1.159 319 T CB -0.276 68.710 68.868 0.196 0.000 0.863 319 T HN 0.301 nan 8.240 nan 0.000 0.422 320 M N 1.106 120.741 119.600 0.059 0.000 2.213 320 M HA -0.019 4.461 4.480 -0.000 0.000 0.263 320 M C 2.252 178.558 176.300 0.010 0.000 1.062 320 M CA 1.185 56.502 55.300 0.027 0.000 1.105 320 M CB -1.193 31.407 32.600 -0.000 0.000 1.385 320 M HN 0.410 nan 8.290 nan 0.000 0.417 321 E N 0.382 120.587 120.200 0.008 0.000 2.077 321 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 321 E C 1.755 178.358 176.600 0.006 0.000 0.989 321 E CA 1.140 57.538 56.400 -0.002 0.000 0.800 321 E CB 0.130 29.825 29.700 -0.007 0.000 0.746 321 E HN 0.463 nan 8.360 nan 0.000 0.452 322 N N 0.247 118.959 118.700 0.020 0.000 2.216 322 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 322 N C 1.737 177.270 175.510 0.038 0.000 1.017 322 N CA 1.108 54.173 53.050 0.026 0.000 0.861 322 N CB -0.262 38.244 38.487 0.032 0.000 0.986 322 N HN 0.227 nan 8.380 nan 0.000 0.428 323 A N 1.803 124.653 122.820 0.049 0.000 1.908 323 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 323 A C 2.162 179.771 177.584 0.042 0.000 1.181 323 A CA 1.232 53.309 52.037 0.067 0.000 0.627 323 A CB -0.472 18.572 19.000 0.072 0.000 0.818 323 A HN 0.212 nan 8.150 nan 0.000 0.445 324 Q N -0.117 119.690 119.800 0.011 0.000 2.045 324 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 324 Q C 1.936 177.939 176.000 0.004 0.000 0.991 324 Q CA 2.170 57.968 55.803 -0.008 0.000 0.851 324 Q CB -0.403 28.322 28.738 -0.021 0.000 0.911 324 Q HN 0.743 nan 8.270 nan 0.000 0.418 325 K N -0.205 120.200 120.400 0.009 0.000 2.365 325 K HA 0.004 4.324 4.320 -0.000 0.000 0.199 325 K C 1.221 177.831 176.600 0.015 0.000 1.045 325 K CA 0.720 57.012 56.287 0.008 0.000 0.962 325 K CB 0.025 32.528 32.500 0.005 0.000 0.759 325 K HN 0.175 nan 8.250 nan 0.000 0.469 326 G N 0.970 109.792 108.800 0.036 0.000 2.736 326 G HA2 0.340 4.300 3.960 -0.000 0.000 0.229 326 G HA3 0.340 4.300 3.960 -0.000 0.000 0.229 326 G C -1.129 173.819 174.900 0.079 0.000 1.380 326 G CA -0.545 44.584 45.100 0.049 0.000 1.040 326 G HN 0.214 nan 8.290 nan 0.000 0.568 327 E N -1.430 118.850 120.200 0.134 0.000 2.343 327 E HA 0.409 4.759 4.350 -0.000 0.000 0.278 327 E C -1.004 175.822 176.600 0.376 0.000 0.910 327 E CA -0.906 55.612 56.400 0.196 0.000 0.757 327 E CB 2.156 31.946 29.700 0.151 0.000 1.218 327 E HN 0.450 nan 8.360 nan 0.000 0.435 328 I N 2.984 123.748 120.570 0.324 0.000 2.845 328 I HA -0.057 4.112 4.170 -0.000 0.000 0.296 328 I C 0.218 176.608 176.117 0.454 0.000 1.216 328 I CA 0.228 61.754 61.300 0.377 0.000 1.438 328 I CB 0.381 38.530 38.000 0.249 0.000 1.342 328 I HN 0.617 nan 8.210 nan 0.000 0.577 329 M N 8.432 128.274 119.600 0.403 0.000 2.240 329 M HA 0.247 4.727 4.480 -0.000 0.000 0.333 329 M C -2.153 174.146 176.300 -0.002 0.000 1.110 329 M CA -1.273 53.973 55.300 -0.090 0.000 1.173 329 M CB -0.150 32.184 32.600 -0.444 0.000 1.458 329 M HN 0.367 nan 8.290 nan 0.000 0.458 330 P HA 0.101 nan 4.420 nan 0.000 0.274 330 P C -0.430 176.771 177.300 -0.165 0.000 1.256 330 P CA -0.247 62.648 63.100 -0.342 0.000 0.795 330 P CB 0.431 31.524 31.700 -1.011 0.000 1.038 331 N N 0.490 119.175 118.700 -0.025 0.000 2.177 331 N HA 0.052 4.792 4.740 -0.000 0.000 0.218 331 N C 0.376 175.841 175.510 -0.075 0.000 1.182 331 N CA -0.153 52.897 53.050 0.001 0.000 0.882 331 N CB -0.458 38.123 38.487 0.156 0.000 1.052 331 N HN 0.393 nan 8.380 nan 0.000 0.519 332 I N -1.649 118.866 120.570 -0.091 0.000 2.813 332 I HA 0.216 4.386 4.170 -0.000 0.000 0.287 332 I C -1.532 174.468 176.117 -0.194 0.000 1.196 332 I CA -1.354 59.889 61.300 -0.095 0.000 1.421 332 I CB 0.443 38.359 38.000 -0.141 0.000 1.365 332 I HN -0.321 nan 8.210 nan 0.000 0.591 333 P HA -0.192 nan 4.420 nan 0.000 0.217 333 P C 1.090 178.264 177.300 -0.210 0.000 1.148 333 P CA 1.462 64.387 63.100 -0.292 0.000 0.828 333 P CB 0.032 31.465 31.700 -0.445 0.000 0.783 334 Q N -2.002 117.680 119.800 -0.197 0.000 2.364 334 Q HA -0.084 4.256 4.340 -0.000 0.000 0.209 334 Q C 1.944 178.017 176.000 0.121 0.000 0.977 334 Q CA 1.056 56.819 55.803 -0.066 0.000 0.885 334 Q CB -0.886 27.682 28.738 -0.283 0.000 0.941 334 Q HN 0.232 nan 8.270 nan 0.000 0.464 335 M N -0.005 119.611 119.600 0.028 0.000 2.082 335 M HA -0.196 4.284 4.480 -0.000 0.000 0.258 335 M C 2.170 178.569 176.300 0.164 0.000 1.069 335 M CA 2.204 57.516 55.300 0.020 0.000 1.102 335 M CB -1.584 30.961 32.600 -0.093 0.000 1.336 335 M HN 0.389 nan 8.290 nan 0.000 0.404 336 S N 0.267 116.071 115.700 0.174 0.000 2.399 336 S HA -0.063 4.406 4.470 -0.000 0.000 0.231 336 S C 2.095 176.842 174.600 0.246 0.000 1.022 336 S CA 1.295 59.642 58.200 0.244 0.000 0.983 336 S CB -0.643 62.623 63.200 0.110 0.000 0.803 336 S HN 0.442 nan 8.310 nan 0.000 0.480 337 A N 1.410 124.349 122.820 0.197 0.000 1.873 337 A HA 0.092 4.412 4.320 -0.000 0.000 0.215 337 A C 1.941 179.668 177.584 0.238 0.000 1.186 337 A CA 1.395 53.552 52.037 0.200 0.000 0.616 337 A CB -1.151 17.967 19.000 0.197 0.000 0.823 337 A HN 0.627 nan 8.150 nan 0.000 0.442 338 F N -0.612 119.369 119.950 0.051 0.000 2.046 338 F HA -0.221 4.305 4.527 -0.000 0.000 0.297 338 F C 2.111 177.871 175.800 -0.066 0.000 1.123 338 F CA 1.854 59.771 58.000 -0.139 0.000 1.199 338 F CB -0.833 37.897 39.000 -0.450 0.000 0.972 338 F HN 0.405 nan 8.300 nan 0.000 0.474 339 W N -0.979 120.196 121.300 -0.208 0.000 2.317 339 W HA -0.300 4.360 4.660 -0.000 0.000 0.318 339 W C 2.595 179.014 176.519 -0.166 0.000 1.227 339 W CA 1.483 58.650 57.345 -0.298 0.000 1.269 339 W CB -1.155 28.296 29.460 -0.015 0.000 1.155 339 W HN 0.214 nan 8.180 nan 0.000 0.484 340 Y N 0.913 121.294 120.300 0.134 0.000 2.207 340 Y HA -0.304 4.245 4.550 -0.000 0.000 0.287 340 Y C 2.322 178.227 175.900 0.007 0.000 1.156 340 Y CA 2.244 60.382 58.100 0.063 0.000 1.182 340 Y CB -0.724 37.774 38.460 0.063 0.000 0.979 340 Y HN -0.062 nan 8.280 nan 0.000 0.521 341 A N -1.019 121.878 122.820 0.127 0.000 1.930 341 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 341 A C 2.230 179.761 177.584 -0.087 0.000 1.175 341 A CA 1.867 53.923 52.037 0.031 0.000 0.627 341 A CB -1.116 17.912 19.000 0.047 0.000 0.815 341 A HN 0.316 nan 8.150 nan 0.000 0.443 342 V N -0.282 119.516 119.914 -0.194 0.000 2.591 342 V HA -0.148 3.972 4.120 -0.000 0.000 0.249 342 V C 2.478 178.546 176.094 -0.043 0.000 1.053 342 V CA 1.719 63.928 62.300 -0.150 0.000 1.068 342 V CB -0.820 30.799 31.823 -0.340 0.000 0.689 342 V HN 0.580 nan 8.190 nan 0.000 0.462 343 R N 0.954 121.421 120.500 -0.054 0.000 2.113 343 R HA -0.227 4.112 4.340 -0.000 0.000 0.231 343 R C 2.623 178.873 176.300 -0.083 0.000 1.129 343 R CA 2.727 58.801 56.100 -0.044 0.000 0.915 343 R CB -0.846 29.389 30.300 -0.108 0.000 0.837 343 R HN 0.682 nan 8.270 nan 0.000 0.430 344 T N -0.574 113.873 114.554 -0.178 0.000 2.653 344 T HA -0.218 4.131 4.350 -0.000 0.000 0.268 344 T C 2.011 176.671 174.700 -0.066 0.000 1.035 344 T CA 1.531 63.544 62.100 -0.145 0.000 1.154 344 T CB -0.760 67.996 68.868 -0.188 0.000 0.862 344 T HN 0.437 nan 8.240 nan 0.000 0.441 345 A N 1.711 124.503 122.820 -0.047 0.000 1.859 345 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 345 A C 2.731 180.318 177.584 0.005 0.000 1.209 345 A CA 2.376 54.406 52.037 -0.011 0.000 0.639 345 A CB -1.424 17.578 19.000 0.003 0.000 0.835 345 A HN 0.428 nan 8.150 nan 0.000 0.450 346 V N 0.744 120.673 119.914 0.026 0.000 2.231 346 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 346 V C 2.459 178.564 176.094 0.017 0.000 1.054 346 V CA 2.036 64.361 62.300 0.043 0.000 1.015 346 V CB -0.910 30.968 31.823 0.090 0.000 0.638 346 V HN 0.536 nan 8.190 nan 0.000 0.444 347 I N 0.661 121.235 120.570 0.006 0.000 2.064 347 I HA -0.331 3.839 4.170 -0.000 0.000 0.234 347 I C 2.428 178.536 176.117 -0.015 0.000 1.019 347 I CA 2.082 63.376 61.300 -0.011 0.000 1.301 347 I CB -1.767 36.216 38.000 -0.027 0.000 1.017 347 I HN 0.447 nan 8.210 nan 0.000 0.392 348 N N 0.816 119.505 118.700 -0.019 0.000 2.061 348 N HA -0.191 4.549 4.740 -0.000 0.000 0.193 348 N C 1.834 177.337 175.510 -0.011 0.000 1.030 348 N CA 1.946 54.986 53.050 -0.016 0.000 0.856 348 N CB -0.243 38.234 38.487 -0.017 0.000 1.023 348 N HN 0.479 nan 8.380 nan 0.000 0.424 349 A N 1.262 124.078 122.820 -0.006 0.000 1.908 349 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 349 A C 2.415 179.993 177.584 -0.009 0.000 1.181 349 A CA 2.023 54.057 52.037 -0.005 0.000 0.627 349 A CB -0.792 18.209 19.000 0.000 0.000 0.818 349 A HN 0.363 nan 8.150 nan 0.000 0.445 350 A N 0.091 122.906 122.820 -0.010 0.000 2.019 350 A HA -0.056 4.263 4.320 -0.000 0.000 0.219 350 A C 2.388 179.960 177.584 -0.020 0.000 1.164 350 A CA 2.180 54.207 52.037 -0.016 0.000 0.644 350 A CB -0.749 18.240 19.000 -0.018 0.000 0.805 350 A HN 1.037 nan 8.150 nan 0.000 0.449 351 S N -2.426 113.263 115.700 -0.019 0.000 2.528 351 S HA 0.365 4.835 4.470 -0.000 0.000 0.219 351 S C 1.536 176.126 174.600 -0.017 0.000 0.985 351 S CA 1.126 59.315 58.200 -0.020 0.000 0.914 351 S CB -0.130 63.058 63.200 -0.019 0.000 0.776 351 S HN 1.868 nan 8.310 nan 0.000 0.526 352 G N 1.946 110.737 108.800 -0.015 0.000 2.199 352 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 352 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 352 G C 0.980 175.874 174.900 -0.009 0.000 0.982 352 G CA 0.218 45.311 45.100 -0.012 0.000 0.632 352 G HN 0.413 nan 8.290 nan 0.000 0.529 353 R N 0.339 120.833 120.500 -0.010 0.000 2.316 353 R HA 0.149 4.489 4.340 -0.000 0.000 0.202 353 R C 1.049 177.346 176.300 -0.005 0.000 1.029 353 R CA 0.934 57.030 56.100 -0.007 0.000 1.018 353 R CB -0.056 30.238 30.300 -0.009 0.000 0.888 353 R HN 0.687 nan 8.270 nan 0.000 0.471 354 Q N -0.870 118.927 119.800 -0.004 0.000 2.472 354 Q HA 0.163 4.503 4.340 -0.000 0.000 0.281 354 Q C -0.961 175.039 176.000 -0.000 0.000 0.997 354 Q CA -0.446 55.357 55.803 -0.001 0.000 0.828 354 Q CB 2.725 31.463 28.738 -0.000 0.000 1.443 354 Q HN 0.110 nan 8.270 nan 0.000 0.390 355 T N -2.339 112.217 114.554 0.003 0.000 2.913 355 T HA 0.271 4.621 4.350 -0.000 0.000 0.287 355 T C 1.325 176.028 174.700 0.006 0.000 1.008 355 T CA -0.625 61.477 62.100 0.004 0.000 1.067 355 T CB 0.938 69.810 68.868 0.007 0.000 0.996 355 T HN 0.329 nan 8.240 nan 0.000 0.513 356 V N 1.946 121.864 119.914 0.006 0.000 2.278 356 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 356 V C 2.534 178.635 176.094 0.012 0.000 1.062 356 V CA 2.390 64.694 62.300 0.008 0.000 1.038 356 V CB -0.741 31.087 31.823 0.008 0.000 0.646 356 V HN 0.929 nan 8.190 nan 0.000 0.447 357 D N -0.461 119.947 120.400 0.014 0.000 2.084 357 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 357 D C 2.127 178.437 176.300 0.016 0.000 0.990 357 D CA 1.610 55.619 54.000 0.016 0.000 0.826 357 D CB -0.218 40.592 40.800 0.017 0.000 0.971 357 D HN 0.607 nan 8.370 nan 0.000 0.453 358 E N 1.229 121.438 120.200 0.014 0.000 2.033 358 E HA -0.214 4.135 4.350 -0.000 0.000 0.199 358 E C 2.225 178.835 176.600 0.016 0.000 1.011 358 E CA 1.257 57.666 56.400 0.015 0.000 0.815 358 E CB -0.186 29.521 29.700 0.011 0.000 0.755 358 E HN 0.192 nan 8.360 nan 0.000 0.451 359 A N 1.549 124.376 122.820 0.013 0.000 1.869 359 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 359 A C 2.276 179.870 177.584 0.017 0.000 1.203 359 A CA 1.663 53.707 52.037 0.012 0.000 0.638 359 A CB -0.983 18.023 19.000 0.009 0.000 0.831 359 A HN 0.185 nan 8.150 nan 0.000 0.450 360 L N -0.628 120.607 121.223 0.020 0.000 2.275 360 L HA -0.172 4.168 4.340 -0.000 0.000 0.215 360 L C 2.543 179.429 176.870 0.027 0.000 1.119 360 L CA 1.595 56.450 54.840 0.025 0.000 0.790 360 L CB -0.504 41.569 42.059 0.023 0.000 0.919 360 L HN 0.567 nan 8.230 nan 0.000 0.443 361 K N 0.628 121.043 120.400 0.026 0.000 1.985 361 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 361 K C 1.609 178.230 176.600 0.035 0.000 1.047 361 K CA 1.849 58.154 56.287 0.029 0.000 0.932 361 K CB -0.037 32.479 32.500 0.027 0.000 0.716 361 K HN 0.237 nan 8.250 nan 0.000 0.439 362 D N 0.683 121.103 120.400 0.033 0.000 2.104 362 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 362 D C 1.935 178.262 176.300 0.046 0.000 0.994 362 D CA 1.416 55.440 54.000 0.039 0.000 0.830 362 D CB -0.301 40.519 40.800 0.034 0.000 0.959 362 D HN 0.416 nan 8.370 nan 0.000 0.452 363 A N 1.166 124.007 122.820 0.036 0.000 1.869 363 A HA -0.316 4.003 4.320 -0.000 0.000 0.218 363 A C 2.222 179.836 177.584 0.049 0.000 1.203 363 A CA 2.405 54.461 52.037 0.032 0.000 0.638 363 A CB -0.886 18.127 19.000 0.022 0.000 0.831 363 A HN 0.153 nan 8.150 nan 0.000 0.450 364 Q N -0.602 119.227 119.800 0.048 0.000 1.985 364 Q HA -0.155 4.185 4.340 -0.000 0.000 0.207 364 Q C 2.144 178.190 176.000 0.076 0.000 0.996 364 Q CA 2.902 58.738 55.803 0.055 0.000 0.851 364 Q CB -1.193 27.571 28.738 0.044 0.000 0.921 364 Q HN 0.628 nan 8.270 nan 0.000 0.418 365 T N 1.372 115.967 114.554 0.069 0.000 2.597 365 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 365 T C 1.547 176.303 174.700 0.093 0.000 1.053 365 T CA 1.661 63.807 62.100 0.076 0.000 1.165 365 T CB -0.553 68.353 68.868 0.062 0.000 0.863 365 T HN 0.386 nan 8.240 nan 0.000 0.427 366 N N 1.303 120.060 118.700 0.094 0.000 2.166 366 N HA -0.058 4.682 4.740 -0.000 0.000 0.186 366 N C 2.207 177.804 175.510 0.144 0.000 1.019 366 N CA 1.327 54.445 53.050 0.115 0.000 0.856 366 N CB -0.426 38.138 38.487 0.129 0.000 0.993 366 N HN 0.449 nan 8.380 nan 0.000 0.426 367 A N 1.182 124.090 122.820 0.147 0.000 1.902 367 A HA 0.076 4.395 4.320 -0.000 0.000 0.217 367 A C 1.819 179.584 177.584 0.302 0.000 1.181 367 A CA 1.549 53.710 52.037 0.206 0.000 0.623 367 A CB -0.473 18.617 19.000 0.150 0.000 0.818 367 A HN 0.293 nan 8.150 nan 0.000 0.443 368 A N -0.373 122.597 122.820 0.251 0.000 2.840 368 A HA 0.626 4.946 4.320 -0.000 0.000 0.269 368 A C 0.784 178.482 177.584 0.191 0.000 1.439 368 A CA 0.338 52.541 52.037 0.276 0.000 1.083 368 A CB -1.315 17.820 19.000 0.225 0.000 1.019 368 A HN 0.868 nan 8.150 nan 0.000 0.607 369 A N 0.273 123.203 122.820 0.184 0.000 2.388 369 A HA 0.462 4.782 4.320 -0.000 0.000 0.257 369 A C 0.267 177.937 177.584 0.144 0.000 1.095 369 A CA -0.361 51.761 52.037 0.141 0.000 0.791 369 A CB 0.195 19.272 19.000 0.128 0.000 1.029 369 A HN 0.617 nan 8.150 nan 0.000 0.489 370 E N 0.595 120.866 120.200 0.120 0.000 2.354 370 E HA 0.317 4.666 4.350 -0.000 0.000 0.269 370 E C -0.902 175.795 176.600 0.162 0.000 1.036 370 E CA 0.014 56.492 56.400 0.129 0.000 0.876 370 E CB 1.011 30.765 29.700 0.089 0.000 1.009 370 E HN 0.563 nan 8.360 nan 0.000 0.416 592 D N 1.079 121.454 120.400 -0.042 0.000 2.583 592 D HA 0.050 4.690 4.640 -0.000 0.000 0.232 592 D C 1.003 177.346 176.300 0.071 0.000 1.128 592 D CA 0.266 54.330 54.000 0.106 0.000 0.859 592 D CB 0.742 41.668 40.800 0.211 0.000 1.169 592 D HN 0.365 nan 8.370 nan 0.000 0.481 593 I N 2.770 123.467 120.570 0.212 0.000 2.399 593 I HA -0.272 3.897 4.170 -0.000 0.000 0.254 593 I C 2.437 178.609 176.117 0.092 0.000 1.146 593 I CA 1.375 62.822 61.300 0.245 0.000 1.412 593 I CB -1.039 37.142 38.000 0.301 0.000 1.076 593 I HN 0.530 nan 8.210 nan 0.000 0.432 594 S N -0.053 115.651 115.700 0.007 0.000 2.356 594 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 594 S C 1.183 175.686 174.600 -0.160 0.000 1.032 594 S CA 0.777 58.907 58.200 -0.115 0.000 1.005 594 S CB -0.912 62.147 63.200 -0.236 0.000 0.867 594 S HN 0.461 nan 8.310 nan 0.000 0.449 595 H N 2.485 121.557 119.070 0.002 0.000 3.191 595 H HA 0.202 4.758 4.556 -0.000 0.000 0.261 595 H C 0.602 175.925 175.328 -0.008 0.000 1.013 595 H CA 0.190 56.235 56.048 -0.005 0.000 1.457 595 H CB 0.515 30.266 29.762 -0.018 0.000 1.535 595 H HN 0.377 nan 8.280 nan 0.000 0.518 596 K N 1.415 121.859 120.400 0.072 0.000 2.356 596 K HA 0.055 4.375 4.320 -0.000 0.000 0.195 596 K C 1.088 177.724 176.600 0.060 0.000 1.037 596 K CA 0.109 56.425 56.287 0.049 0.000 1.014 596 K CB 0.848 33.359 32.500 0.019 0.000 0.815 596 K HN 0.319 nan 8.250 nan 0.000 0.507 597 S N -0.766 114.987 115.700 0.088 0.000 2.900 597 S HA 0.705 5.175 4.470 -0.000 0.000 0.320 597 S C -1.762 172.951 174.600 0.188 0.000 1.130 597 S CA -0.713 57.551 58.200 0.106 0.000 0.863 597 S CB 0.869 64.111 63.200 0.068 0.000 1.295 597 S HN 0.077 nan 8.310 nan 0.000 0.596 598 F N 1.892 121.833 119.950 -0.015 0.000 2.628 598 F HA 0.630 5.157 4.527 -0.000 0.000 0.309 598 F C -2.404 173.383 175.800 -0.023 0.000 1.108 598 F CA -1.502 56.483 58.000 -0.024 0.000 0.971 598 F CB 1.432 40.413 39.000 -0.033 0.000 1.279 598 F HN 0.508 nan 8.300 nan 0.000 0.441 599 P HA 0.243 nan 4.420 nan 0.000 0.272 599 P C -0.676 176.403 177.300 -0.369 0.000 1.230 599 P CA -0.186 62.307 63.100 -1.011 0.000 0.788 599 P CB 0.887 32.102 31.700 -0.810 0.000 0.949 600 I N 1.286 121.685 120.570 -0.284 0.000 2.556 600 I HA 0.075 4.245 4.170 -0.000 0.000 0.284 600 I C 1.206 177.265 176.117 -0.098 0.000 1.114 600 I CA 0.888 62.121 61.300 -0.110 0.000 1.418 600 I CB 0.109 38.016 38.000 -0.155 0.000 1.394 600 I HN 0.445 nan 8.210 nan 0.000 0.552 601 S N 6.875 122.572 115.700 -0.005 0.000 2.638 601 S HA 0.854 5.324 4.470 -0.000 0.000 0.302 601 S C -0.570 174.081 174.600 0.085 0.000 1.096 601 S CA -0.958 57.245 58.200 0.004 0.000 0.953 601 S CB 1.952 65.147 63.200 -0.009 0.000 1.107 601 S HN 0.596 nan 8.310 nan 0.000 0.503 602 M N 1.338 120.983 119.600 0.075 0.000 2.263 602 M HA 0.502 4.982 4.480 -0.000 0.000 0.295 602 M C -3.032 173.343 176.300 0.125 0.000 1.028 602 M CA -1.994 53.391 55.300 0.143 0.000 0.921 602 M CB 2.090 34.820 32.600 0.215 0.000 1.601 602 M HN 0.379 nan 8.290 nan 0.000 0.440 603 P HA -0.006 nan 4.420 nan 0.000 0.264 603 P C 0.125 177.532 177.300 0.178 0.000 1.183 603 P CA 0.117 63.294 63.100 0.128 0.000 0.763 603 P CB 0.439 32.213 31.700 0.124 0.000 0.807 604 M N 4.452 124.148 119.600 0.160 0.000 2.358 604 M HA -0.112 4.367 4.480 -0.000 0.000 0.264 604 M C 1.284 177.739 176.300 0.258 0.000 1.064 604 M CA 1.733 57.164 55.300 0.218 0.000 1.093 604 M CB -0.634 32.063 32.600 0.163 0.000 1.401 604 M HN 0.277 nan 8.290 nan 0.000 0.440 605 I N -0.191 120.493 120.570 0.190 0.000 2.163 605 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 605 I C 2.302 178.493 176.117 0.124 0.000 1.081 605 I CA 1.721 63.101 61.300 0.134 0.000 1.353 605 I CB -1.391 36.687 38.000 0.130 0.000 1.054 605 I HN 0.478 nan 8.210 nan 0.000 0.407 606 E N 0.406 120.694 120.200 0.146 0.000 2.085 606 E HA -0.316 4.034 4.350 -0.000 0.000 0.194 606 E C 2.444 179.149 176.600 0.175 0.000 0.994 606 E CA 1.537 58.011 56.400 0.123 0.000 0.801 606 E CB -0.416 29.366 29.700 0.138 0.000 0.743 606 E HN 0.418 nan 8.360 nan 0.000 0.453 607 Y N 1.280 121.685 120.300 0.175 0.000 2.081 607 Y HA -0.247 4.303 4.550 -0.000 0.000 0.280 607 Y C 2.037 178.129 175.900 0.320 0.000 1.163 607 Y CA 2.038 60.337 58.100 0.332 0.000 1.135 607 Y CB -0.369 38.283 38.460 0.320 0.000 0.970 607 Y HN 0.054 nan 8.280 nan 0.000 0.498 608 L N -0.179 121.178 121.223 0.222 0.000 2.017 608 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 608 L C 2.389 179.189 176.870 -0.116 0.000 1.073 608 L CA 1.877 56.731 54.840 0.023 0.000 0.745 608 L CB -0.672 41.438 42.059 0.085 0.000 0.894 608 L HN 0.293 nan 8.230 nan 0.000 0.432 609 E N 0.065 120.218 120.200 -0.077 0.000 2.038 609 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 609 E C 2.300 178.772 176.600 -0.214 0.000 1.000 609 E CA 1.183 57.507 56.400 -0.127 0.000 0.803 609 E CB -0.138 29.504 29.700 -0.097 0.000 0.750 609 E HN 0.448 nan 8.360 nan 0.000 0.448 610 R N -0.426 119.897 120.500 -0.295 0.000 2.189 610 R HA -0.016 4.324 4.340 -0.000 0.000 0.218 610 R C 1.336 177.163 176.300 -0.788 0.000 1.074 610 R CA 0.815 56.579 56.100 -0.559 0.000 0.991 610 R CB 0.083 29.944 30.300 -0.733 0.000 0.883 610 R HN 0.204 nan 8.270 nan 0.000 0.457 611 F N -1.739 118.034 119.950 -0.296 0.000 2.728 611 F HA 0.231 4.758 4.527 -0.000 0.000 0.314 611 F C 1.884 177.370 175.800 -0.523 0.000 1.094 611 F CA -0.116 57.689 58.000 -0.325 0.000 1.217 611 F CB 0.643 39.458 39.000 -0.307 0.000 1.056 611 F HN -0.148 nan 8.300 nan 0.000 0.577 612 S N -0.700 114.709 115.700 -0.484 0.000 3.472 612 S HA 0.221 4.691 4.470 -0.000 0.000 0.247 612 S C 1.594 176.016 174.600 -0.295 0.000 1.084 612 S CA 0.030 57.877 58.200 -0.589 0.000 0.795 612 S CB -0.494 62.111 63.200 -0.993 0.000 0.892 612 S HN 0.111 nan 8.310 nan 0.000 0.513 613 L N 1.829 122.954 121.223 -0.164 0.000 2.217 613 L HA 0.201 4.541 4.340 -0.000 0.000 0.211 613 L C 0.476 177.268 176.870 -0.130 0.000 1.107 613 L CA 0.637 55.444 54.840 -0.055 0.000 0.783 613 L CB -0.382 41.658 42.059 -0.031 0.000 0.919 613 L HN 0.289 nan 8.230 nan 0.000 0.442 614 K N -0.279 120.014 120.400 -0.178 0.000 3.035 614 K HA -0.178 4.142 4.320 -0.000 0.000 0.262 614 K C -0.151 176.372 176.600 -0.128 0.000 1.024 614 K CA 0.879 57.063 56.287 -0.170 0.000 0.748 614 K CB -2.056 30.340 32.500 -0.173 0.000 1.247 614 K HN 0.467 nan 8.250 nan 0.000 0.482 615 A N -0.327 122.423 122.820 -0.116 0.000 2.608 615 A HA 0.582 4.902 4.320 -0.000 0.000 0.292 615 A C -0.857 176.669 177.584 -0.096 0.000 1.066 615 A CA -0.921 51.059 52.037 -0.095 0.000 0.676 615 A CB 1.370 20.321 19.000 -0.081 0.000 1.277 615 A HN -0.017 nan 8.150 nan 0.000 0.413 616 K N 1.169 121.517 120.400 -0.087 0.000 2.298 616 K HA 0.475 4.795 4.320 -0.000 0.000 0.280 616 K C -0.591 175.939 176.600 -0.117 0.000 1.032 616 K CA 0.034 56.268 56.287 -0.088 0.000 0.958 616 K CB 0.416 32.879 32.500 -0.063 0.000 0.978 616 K HN 0.596 nan 8.250 nan 0.000 0.472 617 I N 3.566 124.037 120.570 -0.166 0.000 2.440 617 I HA 0.140 4.310 4.170 -0.000 0.000 0.294 617 I C 0.279 176.189 176.117 -0.345 0.000 0.995 617 I CA -0.434 60.700 61.300 -0.276 0.000 1.306 617 I CB 1.236 39.007 38.000 -0.381 0.000 1.407 617 I HN 0.716 nan 8.210 nan 0.000 0.501 618 N N 2.172 120.679 118.700 -0.322 0.000 3.039 618 N HA 0.161 4.901 4.740 -0.000 0.000 0.257 618 N C -0.109 175.403 175.510 0.003 0.000 1.497 618 N CA -0.944 52.030 53.050 -0.126 0.000 0.861 618 N CB 0.041 38.528 38.487 -0.000 0.000 1.479 618 N HN 0.451 nan 8.380 nan 0.000 0.547 619 N N -1.681 117.176 118.700 0.261 0.000 2.659 619 N HA -0.177 4.563 4.740 -0.000 0.000 0.194 619 N C 0.445 176.020 175.510 0.109 0.000 1.140 619 N CA 1.758 54.962 53.050 0.257 0.000 0.936 619 N CB -0.823 37.771 38.487 0.178 0.000 0.970 619 N HN 0.808 nan 8.380 nan 0.000 0.449 620 T N -6.162 108.417 114.554 0.040 0.000 2.964 620 T HA 0.110 4.460 4.350 -0.000 0.000 0.250 620 T C 0.543 175.225 174.700 -0.030 0.000 0.982 620 T CA -0.211 61.892 62.100 0.005 0.000 0.959 620 T CB -0.764 68.095 68.868 -0.016 0.000 1.141 620 T HN -0.001 nan 8.240 nan 0.000 0.494 621 T N 4.521 119.034 114.554 -0.067 0.000 2.830 621 T HA 0.039 4.389 4.350 -0.000 0.000 0.282 621 T C -0.211 174.464 174.700 -0.041 0.000 1.024 621 T CA 0.451 62.492 62.100 -0.099 0.000 1.144 621 T CB -0.168 68.615 68.868 -0.141 0.000 1.035 621 T HN 0.454 nan 8.240 nan 0.000 0.507 622 N N 3.041 121.708 118.700 -0.055 0.000 2.442 622 N HA 0.212 4.952 4.740 -0.000 0.000 0.274 622 N C 0.598 176.170 175.510 0.104 0.000 1.002 622 N CA -0.576 52.527 53.050 0.089 0.000 0.910 622 N CB 1.156 39.758 38.487 0.192 0.000 1.244 622 N HN 0.487 nan 8.380 nan 0.000 0.492 623 L N 1.743 123.006 121.223 0.065 0.000 2.552 623 L HA 0.032 4.372 4.340 -0.000 0.000 0.227 623 L C 1.339 178.093 176.870 -0.193 0.000 1.146 623 L CA 0.221 55.009 54.840 -0.087 0.000 0.858 623 L CB -0.030 41.948 42.059 -0.135 0.000 0.969 623 L HN 0.476 nan 8.230 nan 0.000 0.451 624 D N 0.219 120.545 120.400 -0.124 0.000 2.123 624 D HA -0.212 4.428 4.640 -0.000 0.000 0.196 624 D C 1.947 178.164 176.300 -0.138 0.000 0.992 624 D CA 1.595 55.487 54.000 -0.179 0.000 0.833 624 D CB -0.037 40.707 40.800 -0.093 0.000 0.954 624 D HN 0.338 nan 8.370 nan 0.000 0.455 625 Y N 0.966 121.184 120.300 -0.136 0.000 2.403 625 Y HA -0.089 4.461 4.550 -0.000 0.000 0.291 625 Y C 2.427 178.226 175.900 -0.170 0.000 1.143 625 Y CA 0.771 58.810 58.100 -0.102 0.000 1.257 625 Y CB -0.172 38.260 38.460 -0.047 0.000 0.984 625 Y HN -0.094 nan 8.280 nan 0.000 0.550 626 S N -1.404 114.195 115.700 -0.169 0.000 2.523 626 S HA 0.085 4.554 4.470 -0.000 0.000 0.217 626 S C 1.768 175.842 174.600 -0.875 0.000 0.996 626 S CA -0.419 57.371 58.200 -0.683 0.000 0.921 626 S CB 0.234 63.075 63.200 -0.597 0.000 0.829 626 S HN 0.293 nan 8.310 nan 0.000 0.495 627 R N 2.013 122.237 120.500 -0.459 0.000 2.191 627 R HA -0.233 4.106 4.340 -0.000 0.000 0.248 627 R C 2.262 178.365 176.300 -0.328 0.000 1.127 627 R CA 1.836 57.730 56.100 -0.344 0.000 0.943 627 R CB -0.477 29.685 30.300 -0.230 0.000 0.891 627 R HN 0.208 nan 8.270 nan 0.000 0.439 628 R N -0.043 120.292 120.500 -0.275 0.000 2.196 628 R HA -0.229 4.111 4.340 -0.000 0.000 0.244 628 R C 2.162 178.434 176.300 -0.047 0.000 1.121 628 R CA 2.795 58.825 56.100 -0.116 0.000 0.930 628 R CB -0.821 29.474 30.300 -0.008 0.000 0.890 628 R HN 0.471 nan 8.270 nan 0.000 0.435 629 F N -2.293 117.661 119.950 0.007 0.000 2.530 629 F HA 0.275 4.802 4.527 -0.000 0.000 0.292 629 F C 1.757 177.592 175.800 0.059 0.000 1.109 629 F CA -0.041 57.975 58.000 0.026 0.000 1.450 629 F CB -0.686 38.314 39.000 -0.001 0.000 1.114 629 F HN -0.086 nan 8.300 nan 0.000 0.560 630 L N 0.951 122.005 121.223 -0.281 0.000 2.012 630 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 630 L C 2.601 179.548 176.870 0.128 0.000 1.073 630 L CA 1.881 56.704 54.840 -0.028 0.000 0.748 630 L CB -0.635 41.304 42.059 -0.201 0.000 0.891 630 L HN 0.230 nan 8.230 nan 0.000 0.431 631 E N -0.146 120.070 120.200 0.026 0.000 2.049 631 E HA -0.250 4.100 4.350 -0.000 0.000 0.198 631 E C -0.462 176.199 176.600 0.103 0.000 1.007 631 E CA 1.583 58.015 56.400 0.052 0.000 0.809 631 E CB -1.252 28.451 29.700 0.006 0.000 0.749 631 E HN 0.496 nan 8.360 nan 0.000 0.450 632 P HA -0.135 nan 4.420 nan 0.000 0.220 632 P C 1.105 178.501 177.300 0.159 0.000 1.148 632 P CA 0.834 64.008 63.100 0.124 0.000 0.803 632 P CB -0.094 31.686 31.700 0.133 0.000 0.782 633 F N -0.261 119.743 119.950 0.090 0.000 2.325 633 F HA -0.011 4.516 4.527 -0.000 0.000 0.299 633 F C 1.614 177.482 175.800 0.113 0.000 1.090 633 F CA 1.266 59.332 58.000 0.111 0.000 1.392 633 F CB -0.305 38.786 39.000 0.151 0.000 1.053 633 F HN -0.237 nan 8.300 nan 0.000 0.521 634 L N -0.496 120.828 121.223 0.168 0.000 2.513 634 L HA 0.165 4.505 4.340 -0.000 0.000 0.222 634 L C 0.743 177.623 176.870 0.016 0.000 1.096 634 L CA -0.058 54.837 54.840 0.091 0.000 0.857 634 L CB -0.235 41.920 42.059 0.160 0.000 1.026 634 L HN -0.284 nan 8.230 nan 0.000 0.469 635 R N 0.659 121.169 120.500 0.016 0.000 2.449 635 R HA 0.258 4.598 4.340 -0.000 0.000 0.296 635 R C 1.130 177.412 176.300 -0.029 0.000 1.047 635 R CA 0.825 56.926 56.100 0.001 0.000 1.018 635 R CB 0.288 30.594 30.300 0.011 0.000 0.962 635 R HN 0.292 nan 8.270 nan 0.000 0.428 636 G N 2.927 111.712 108.800 -0.025 0.000 2.358 636 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.224 636 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.224 636 G C 0.412 175.281 174.900 -0.052 0.000 1.073 636 G CA -0.446 44.632 45.100 -0.038 0.000 0.635 636 G HN 0.509 nan 8.290 nan 0.000 0.509 637 I N 2.281 122.809 120.570 -0.070 0.000 2.996 637 I HA 0.003 4.173 4.170 -0.000 0.000 0.310 637 I C 0.218 176.303 176.117 -0.053 0.000 1.225 637 I CA 0.449 61.696 61.300 -0.088 0.000 1.442 637 I CB -0.295 37.654 38.000 -0.086 0.000 1.334 637 I HN 0.224 nan 8.210 nan 0.000 0.550 638 N N 5.939 124.597 118.700 -0.070 0.000 2.456 638 N HA 0.539 5.279 4.740 -0.000 0.000 0.288 638 N C -0.534 174.951 175.510 -0.042 0.000 1.059 638 N CA -0.303 52.725 53.050 -0.036 0.000 0.946 638 N CB 2.442 40.899 38.487 -0.049 0.000 1.150 638 N HN 0.250 nan 8.380 nan 0.000 0.479 639 V N 1.038 120.965 119.914 0.022 0.000 3.040 639 V HA 0.448 4.568 4.120 -0.000 0.000 0.312 639 V C -0.248 175.903 176.094 0.094 0.000 1.115 639 V CA -0.877 61.443 62.300 0.034 0.000 0.998 639 V CB 2.451 34.314 31.823 0.067 0.000 1.042 639 V HN 0.261 nan 8.190 nan 0.000 0.433 640 V N 2.314 122.275 119.914 0.077 0.000 2.311 640 V HA 0.318 4.438 4.120 -0.000 0.000 0.275 640 V C -0.790 175.401 176.094 0.161 0.000 1.022 640 V CA -0.537 61.820 62.300 0.096 0.000 0.830 640 V CB 0.836 32.669 31.823 0.016 0.000 1.012 640 V HN 0.769 nan 8.190 nan 0.000 0.452 641 Y N 4.288 124.680 120.300 0.153 0.000 2.336 641 Y HA 0.546 5.096 4.550 -0.000 0.000 0.335 641 Y C 0.477 176.438 175.900 0.102 0.000 1.046 641 Y CA 0.061 58.252 58.100 0.152 0.000 1.198 641 Y CB 1.448 40.064 38.460 0.261 0.000 1.182 641 Y HN 0.628 nan 8.280 nan 0.000 0.502 642 T N 8.389 122.579 114.554 -0.608 0.000 2.906 642 T HA 0.497 4.846 4.350 -0.000 0.000 0.302 642 T C -2.977 171.276 174.700 -0.745 0.000 1.002 642 T CA -2.234 59.558 62.100 -0.513 0.000 0.988 642 T CB 0.928 69.654 68.868 -0.236 0.000 0.972 642 T HN 0.458 nan 8.240 nan 0.000 0.447 643 P HA 0.338 nan 4.420 nan 0.000 0.270 643 P C -2.576 174.343 177.300 -0.635 0.000 1.223 643 P CA -1.136 61.612 63.100 -0.586 0.000 0.785 643 P CB -0.418 31.193 31.700 -0.148 0.000 0.923 644 P HA 0.022 nan 4.420 nan 0.000 0.267 644 P C 0.860 177.868 177.300 -0.487 0.000 1.200 644 P CA 0.206 62.730 63.100 -0.960 0.000 0.772 644 P CB 0.313 31.072 31.700 -1.568 0.000 0.855 645 Q N 1.244 120.903 119.800 -0.234 0.000 2.061 645 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 645 Q C 2.024 178.026 176.000 0.003 0.000 0.984 645 Q CA 2.167 57.917 55.803 -0.089 0.000 0.846 645 Q CB -0.638 28.073 28.738 -0.046 0.000 0.902 645 Q HN 0.623 nan 8.270 nan 0.000 0.421 646 S N 0.378 116.108 115.700 0.049 0.000 2.440 646 S HA -0.156 4.314 4.470 -0.000 0.000 0.240 646 S C 1.596 176.378 174.600 0.304 0.000 1.014 646 S CA 0.952 59.251 58.200 0.164 0.000 0.980 646 S CB -0.751 62.576 63.200 0.211 0.000 0.775 646 S HN 0.387 nan 8.310 nan 0.000 0.499 647 F N 1.447 121.370 119.950 -0.044 0.000 2.604 647 F HA 0.079 4.606 4.527 -0.000 0.000 0.298 647 F C 1.293 177.077 175.800 -0.026 0.000 1.131 647 F CA 0.273 58.248 58.000 -0.042 0.000 1.457 647 F CB -0.540 38.428 39.000 -0.053 0.000 1.095 647 F HN 0.219 nan 8.300 nan 0.000 0.574 648 Q N 0.426 120.323 119.800 0.162 0.000 2.453 648 Q HA -0.230 4.110 4.340 -0.000 0.000 0.294 648 Q C 0.256 176.302 176.000 0.076 0.000 1.295 648 Q CA 0.387 56.238 55.803 0.081 0.000 0.853 648 Q CB -1.514 27.255 28.738 0.053 0.000 1.193 648 Q HN 0.361 nan 8.270 nan 0.000 0.461 649 S N -1.508 114.250 115.700 0.095 0.000 2.788 649 S HA 0.915 5.385 4.470 -0.000 0.000 0.291 649 S C -1.089 173.538 174.600 0.044 0.000 1.061 649 S CA -0.000 58.250 58.200 0.084 0.000 0.923 649 S CB 1.824 65.112 63.200 0.146 0.000 1.339 649 S HN 0.511 nan 8.310 nan 0.000 0.591 650 A N 1.235 124.084 122.820 0.047 0.000 2.515 650 A HA 0.784 5.104 4.320 -0.000 0.000 0.298 650 A C -3.045 174.553 177.584 0.024 0.000 1.059 650 A CA -1.537 50.510 52.037 0.017 0.000 0.698 650 A CB 0.728 19.733 19.000 0.010 0.000 1.289 650 A HN 0.561 nan 8.150 nan 0.000 0.404 651 P HA 0.379 nan 4.420 nan 0.000 0.267 651 P C -0.575 176.734 177.300 0.015 0.000 1.200 651 P CA 0.244 63.338 63.100 -0.010 0.000 0.772 651 P CB 0.382 32.060 31.700 -0.037 0.000 0.855 652 R N 0.534 121.067 120.500 0.055 0.000 2.680 652 R HA 0.539 4.878 4.340 -0.000 0.000 0.269 652 R C -1.462 174.780 176.300 -0.098 0.000 1.026 652 R CA -1.075 54.975 56.100 -0.082 0.000 0.889 652 R CB 1.695 31.863 30.300 -0.219 0.000 1.241 652 R HN 0.127 nan 8.270 nan 0.000 0.463 653 V N 2.355 122.136 119.914 -0.222 0.000 2.439 653 V HA 0.465 4.585 4.120 -0.000 0.000 0.282 653 V C -0.986 174.967 176.094 -0.234 0.000 1.039 653 V CA -0.408 61.817 62.300 -0.125 0.000 0.913 653 V CB 0.824 32.588 31.823 -0.097 0.000 0.983 653 V HN 0.560 nan 8.190 nan 0.000 0.460 654 Y N 2.471 122.776 120.300 0.008 0.000 2.553 654 Y HA 0.595 5.145 4.550 -0.000 0.000 0.347 654 Y C 0.149 176.039 175.900 -0.017 0.000 1.019 654 Y CA -0.892 57.204 58.100 -0.007 0.000 1.032 654 Y CB 1.915 40.369 38.460 -0.010 0.000 1.284 654 Y HN 0.495 nan 8.280 nan 0.000 0.466 655 R N 1.596 122.187 120.500 0.151 0.000 2.312 655 R HA 0.668 5.008 4.340 -0.000 0.000 0.311 655 R C -1.644 174.690 176.300 0.057 0.000 1.004 655 R CA -0.564 55.576 56.100 0.066 0.000 0.902 655 R CB 0.927 31.247 30.300 0.033 0.000 1.073 655 R HN 0.563 nan 8.270 nan 0.000 0.457 656 V N 5.334 125.266 119.914 0.031 0.000 2.432 656 V HA 0.073 4.193 4.120 -0.000 0.000 0.271 656 V C 0.452 176.554 176.094 0.013 0.000 1.046 656 V CA -0.258 62.055 62.300 0.020 0.000 0.945 656 V CB 1.271 33.110 31.823 0.026 0.000 0.992 656 V HN 0.863 nan 8.190 nan 0.000 0.471 657 N N 2.675 121.381 118.700 0.010 0.000 2.409 657 N HA 0.371 5.111 4.740 -0.000 0.000 0.174 657 N C 0.635 176.155 175.510 0.015 0.000 1.037 657 N CA 0.942 53.997 53.050 0.009 0.000 0.898 657 N CB 0.549 39.039 38.487 0.005 0.000 1.010 657 N HN 0.923 nan 8.380 nan 0.000 0.445 658 G N -1.066 107.746 108.800 0.021 0.000 2.327 658 G HA2 0.164 4.124 3.960 -0.000 0.000 0.291 658 G HA3 0.164 4.124 3.960 -0.000 0.000 0.291 658 G C -1.810 173.111 174.900 0.035 0.000 1.290 658 G CA -0.928 44.190 45.100 0.030 0.000 0.857 658 G HN 0.005 nan 8.290 nan 0.000 0.520 659 L N 1.251 122.494 121.223 0.035 0.000 2.418 659 L HA 0.495 4.835 4.340 -0.000 0.000 0.265 659 L C 1.695 178.608 176.870 0.073 0.000 1.143 659 L CA -0.289 54.581 54.840 0.049 0.000 0.809 659 L CB 1.401 43.462 42.059 0.002 0.000 1.124 659 L HN 0.933 nan 8.230 nan 0.000 0.456 660 S N 2.709 118.483 115.700 0.123 0.000 2.606 660 S HA 0.150 4.619 4.470 -0.000 0.000 0.257 660 S C 0.975 175.697 174.600 0.203 0.000 1.327 660 S CA -0.348 57.925 58.200 0.122 0.000 0.984 660 S CB 0.841 64.097 63.200 0.093 0.000 0.941 660 S HN 0.641 nan 8.310 nan 0.000 0.576 661 R N 0.283 120.866 120.500 0.138 0.000 2.075 661 R HA 0.276 4.616 4.340 -0.000 0.000 0.226 661 R C 0.798 177.216 176.300 0.196 0.000 1.114 661 R CA 1.101 57.287 56.100 0.144 0.000 0.972 661 R CB -0.311 30.030 30.300 0.068 0.000 0.869 661 R HN 0.761 nan 8.270 nan 0.000 0.437 662 A N 0.566 123.381 122.820 -0.009 0.000 2.485 662 A HA 0.592 4.912 4.320 -0.000 0.000 0.292 662 A C -2.629 174.561 177.584 -0.657 0.000 1.147 662 A CA -1.961 49.871 52.037 -0.342 0.000 0.750 662 A CB 1.282 20.203 19.000 -0.132 0.000 1.331 662 A HN -0.174 nan 8.150 nan 0.000 0.419 663 P HA 0.218 nan 4.420 nan 0.000 0.271 663 P C 0.811 178.023 177.300 -0.147 0.000 1.233 663 P CA 0.789 63.659 63.100 -0.384 0.000 0.789 663 P CB 0.637 32.217 31.700 -0.200 0.000 0.951 664 A N 1.594 124.385 122.820 -0.048 0.000 1.972 664 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 664 A C 1.977 179.589 177.584 0.047 0.000 1.169 664 A CA 2.279 54.330 52.037 0.024 0.000 0.635 664 A CB -1.719 17.303 19.000 0.037 0.000 0.810 664 A HN 0.607 nan 8.150 nan 0.000 0.446 665 S N -1.149 114.564 115.700 0.022 0.000 2.515 665 S HA 0.028 4.497 4.470 -0.000 0.000 0.231 665 S C 1.549 176.154 174.600 0.008 0.000 0.987 665 S CA 1.189 59.405 58.200 0.027 0.000 0.936 665 S CB -0.048 63.162 63.200 0.017 0.000 0.766 665 S HN 0.413 nan 8.310 nan 0.000 0.528 666 S N 0.415 116.108 115.700 -0.013 0.000 2.564 666 S HA 0.248 4.718 4.470 -0.000 0.000 0.231 666 S C 0.319 174.914 174.600 -0.008 0.000 1.067 666 S CA -0.309 57.879 58.200 -0.019 0.000 0.908 666 S CB -0.025 63.149 63.200 -0.042 0.000 0.809 666 S HN 0.508 nan 8.310 nan 0.000 0.491 667 E N 2.754 122.953 120.200 -0.002 0.000 2.415 667 E HA 0.232 4.582 4.350 -0.000 0.000 0.260 667 E C -0.105 176.539 176.600 0.074 0.000 1.016 667 E CA 0.309 56.729 56.400 0.034 0.000 0.924 667 E CB 0.458 30.184 29.700 0.044 0.000 0.961 667 E HN 0.119 nan 8.360 nan 0.000 0.459 668 T N 3.474 118.066 114.554 0.063 0.000 2.940 668 T HA 0.770 5.120 4.350 -0.000 0.000 0.288 668 T C -1.239 173.543 174.700 0.136 0.000 1.045 668 T CA -0.581 61.537 62.100 0.030 0.000 1.018 668 T CB 0.249 69.098 68.868 -0.031 0.000 1.151 668 T HN 0.402 nan 8.240 nan 0.000 0.529 669 F N -0.463 119.496 119.950 0.016 0.000 2.741 669 F HA 0.831 5.357 4.527 -0.000 0.000 0.313 669 F C -1.497 174.313 175.800 0.017 0.000 1.153 669 F CA -1.134 56.868 58.000 0.004 0.000 0.931 669 F CB 1.106 40.093 39.000 -0.022 0.000 1.335 669 F HN 0.553 nan 8.300 nan 0.000 0.460 670 E N 0.026 120.426 120.200 0.334 0.000 2.340 670 E HA 0.479 4.829 4.350 -0.000 0.000 0.273 670 E C -2.018 174.787 176.600 0.342 0.000 0.891 670 E CA -0.990 55.526 56.400 0.194 0.000 0.757 670 E CB 2.751 32.502 29.700 0.085 0.000 1.231 670 E HN 0.754 nan 8.360 nan 0.000 0.439 671 H N 0.710 119.865 119.070 0.143 0.000 2.996 671 H HA 0.182 4.738 4.556 -0.000 0.000 0.368 671 H C -1.081 174.285 175.328 0.062 0.000 1.185 671 H CA -0.468 55.649 56.048 0.115 0.000 1.160 671 H CB 1.116 30.972 29.762 0.156 0.000 1.820 671 H HN 0.454 nan 8.280 nan 0.000 0.547 672 D N 3.053 123.090 120.400 -0.605 0.000 2.792 672 D HA -0.166 4.474 4.640 -0.000 0.000 0.231 672 D C 0.874 177.093 176.300 -0.134 0.000 1.160 672 D CA 2.164 55.948 54.000 -0.360 0.000 0.697 672 D CB -1.357 39.285 40.800 -0.263 0.000 1.070 672 D HN 1.161 nan 8.370 nan 0.000 0.426 673 G N -0.537 108.208 108.800 -0.091 0.000 2.225 673 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.264 673 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.264 673 G C 0.039 174.928 174.900 -0.019 0.000 1.060 673 G CA 0.617 45.693 45.100 -0.040 0.000 0.833 673 G HN 0.493 nan 8.290 nan 0.000 0.498 674 K N -0.662 119.736 120.400 -0.003 0.000 2.464 674 K HA 0.493 4.813 4.320 -0.000 0.000 0.253 674 K C -0.374 176.205 176.600 -0.035 0.000 0.933 674 K CA -0.959 55.322 56.287 -0.010 0.000 0.801 674 K CB 2.285 34.786 32.500 0.003 0.000 1.271 674 K HN 0.086 nan 8.250 nan 0.000 0.430 675 K N 2.248 122.611 120.400 -0.062 0.000 2.211 675 K HA 0.470 4.790 4.320 -0.000 0.000 0.275 675 K C -1.170 175.321 176.600 -0.181 0.000 1.024 675 K CA -0.532 55.687 56.287 -0.114 0.000 0.887 675 K CB 1.103 33.562 32.500 -0.069 0.000 1.084 675 K HN 0.302 nan 8.250 nan 0.000 0.463 676 V N 2.124 121.816 119.914 -0.370 0.000 3.049 676 V HA 0.293 4.413 4.120 -0.000 0.000 0.309 676 V C -0.167 175.650 176.094 -0.463 0.000 1.148 676 V CA -1.050 61.021 62.300 -0.382 0.000 0.990 676 V CB 2.106 33.682 31.823 -0.412 0.000 1.039 676 V HN 0.980 nan 8.190 nan 0.000 0.430 677 T N -0.116 114.331 114.554 -0.179 0.000 2.902 677 T HA 0.579 4.929 4.350 -0.000 0.000 0.280 677 T C 1.174 175.948 174.700 0.123 0.000 0.992 677 T CA -0.454 61.621 62.100 -0.042 0.000 1.015 677 T CB 1.025 69.909 68.868 0.027 0.000 1.044 677 T HN 0.401 nan 8.240 nan 0.000 0.520 678 I N 1.103 121.842 120.570 0.282 0.000 2.226 678 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 678 I C 3.012 179.452 176.117 0.538 0.000 1.100 678 I CA 1.615 63.219 61.300 0.507 0.000 1.374 678 I CB -0.836 37.396 38.000 0.386 0.000 1.057 678 I HN 0.884 nan 8.210 nan 0.000 0.413 679 A N 0.079 123.086 122.820 0.310 0.000 1.877 679 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 679 A C 2.506 180.271 177.584 0.302 0.000 1.186 679 A CA 2.317 54.509 52.037 0.259 0.000 0.620 679 A CB -0.956 18.119 19.000 0.126 0.000 0.822 679 A HN 0.435 nan 8.150 nan 0.000 0.443 680 S N -1.685 114.148 115.700 0.222 0.000 2.359 680 S HA -0.272 4.198 4.470 -0.000 0.000 0.222 680 S C 1.932 176.685 174.600 0.255 0.000 1.038 680 S CA 1.975 60.286 58.200 0.184 0.000 1.051 680 S CB -0.697 62.559 63.200 0.093 0.000 0.944 680 S HN 0.653 nan 8.310 nan 0.000 0.433 681 Y N 0.944 121.362 120.300 0.197 0.000 2.081 681 Y HA -0.186 4.364 4.550 -0.000 0.000 0.280 681 Y C 1.905 177.920 175.900 0.192 0.000 1.163 681 Y CA 2.163 60.372 58.100 0.182 0.000 1.135 681 Y CB -0.971 37.650 38.460 0.268 0.000 0.970 681 Y HN 0.362 nan 8.280 nan 0.000 0.498 682 F N -0.621 119.469 119.950 0.234 0.000 2.095 682 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 682 F C 2.661 178.546 175.800 0.141 0.000 1.104 682 F CA 2.236 60.378 58.000 0.238 0.000 1.232 682 F CB -1.098 38.130 39.000 0.380 0.000 0.987 682 F HN 0.248 nan 8.300 nan 0.000 0.475 683 H N 0.044 119.255 119.070 0.236 0.000 2.353 683 H HA -0.190 4.366 4.556 -0.000 0.000 0.298 683 H C 2.384 177.723 175.328 0.020 0.000 1.103 683 H CA 2.106 58.222 56.048 0.112 0.000 1.293 683 H CB -0.404 29.404 29.762 0.077 0.000 1.372 683 H HN 0.207 nan 8.280 nan 0.000 0.501 684 S N -0.197 115.465 115.700 -0.062 0.000 2.419 684 S HA -0.100 4.370 4.470 -0.000 0.000 0.233 684 S C 1.621 176.058 174.600 -0.272 0.000 1.016 684 S CA 0.780 58.868 58.200 -0.186 0.000 0.974 684 S CB -0.020 63.079 63.200 -0.169 0.000 0.786 684 S HN 0.368 nan 8.310 nan 0.000 0.492 685 R N 1.447 121.760 120.500 -0.313 0.000 2.480 685 R HA 0.300 4.640 4.340 -0.000 0.000 0.277 685 R C -0.274 176.027 176.300 0.001 0.000 1.008 685 R CA 0.195 56.131 56.100 -0.273 0.000 1.090 685 R CB -1.475 28.482 30.300 -0.573 0.000 1.234 685 R HN 0.582 nan 8.270 nan 0.000 0.549 686 N N -0.148 118.525 118.700 -0.046 0.000 2.747 686 N HA -0.274 4.466 4.740 -0.000 0.000 0.249 686 N C -1.072 174.536 175.510 0.163 0.000 1.107 686 N CA 0.779 53.827 53.050 -0.004 0.000 0.707 686 N CB -1.385 37.105 38.487 0.007 0.000 1.054 686 N HN 0.373 nan 8.380 nan 0.000 0.555 687 Y N -0.436 119.950 120.300 0.142 0.000 2.535 687 Y HA 0.379 4.929 4.550 -0.000 0.000 0.351 687 Y C -2.708 173.348 175.900 0.261 0.000 1.050 687 Y CA -2.229 55.998 58.100 0.211 0.000 1.168 687 Y CB 1.224 39.872 38.460 0.314 0.000 1.116 687 Y HN -0.106 nan 8.280 nan 0.000 0.654 688 P HA 0.032 nan 4.420 nan 0.000 0.265 688 P C -0.321 176.928 177.300 -0.086 0.000 1.222 688 P CA 0.500 63.647 63.100 0.078 0.000 0.767 688 P CB 0.522 32.263 31.700 0.068 0.000 0.801 689 L N 3.528 124.760 121.223 0.015 0.000 2.490 689 L HA -0.008 4.331 4.340 -0.000 0.000 0.274 689 L C 1.968 178.723 176.870 -0.191 0.000 1.201 689 L CA 0.078 54.862 54.840 -0.093 0.000 0.869 689 L CB 0.262 42.258 42.059 -0.105 0.000 1.123 689 L HN 0.374 nan 8.230 nan 0.000 0.484 690 K N 2.975 123.173 120.400 -0.337 0.000 2.057 690 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 690 K C 0.204 176.383 176.600 -0.703 0.000 1.049 690 K CA 1.625 57.530 56.287 -0.637 0.000 0.931 690 K CB 0.081 32.000 32.500 -0.969 0.000 0.714 690 K HN 0.407 nan 8.250 nan 0.000 0.440 691 F N 0.083 120.024 119.950 -0.015 0.000 2.523 691 F HA 0.361 4.888 4.527 -0.000 0.000 0.322 691 F C -2.164 173.632 175.800 -0.008 0.000 1.361 691 F CA -2.724 55.273 58.000 -0.006 0.000 1.151 691 F CB 1.310 40.314 39.000 0.006 0.000 1.391 691 F HN -0.030 nan 8.300 nan 0.000 0.566 692 P HA -0.230 nan 4.420 nan 0.000 0.218 692 P C 1.265 178.606 177.300 0.068 0.000 1.146 692 P CA 1.384 64.522 63.100 0.062 0.000 0.813 692 P CB 0.155 31.877 31.700 0.036 0.000 0.778 693 Q N -1.253 118.603 119.800 0.093 0.000 2.482 693 Q HA 0.056 4.396 4.340 -0.000 0.000 0.209 693 Q C 0.600 176.649 176.000 0.081 0.000 0.961 693 Q CA 0.490 56.335 55.803 0.069 0.000 0.945 693 Q CB -1.213 27.569 28.738 0.073 0.000 1.012 693 Q HN 0.248 nan 8.270 nan 0.000 0.515 694 L N 1.541 122.831 121.223 0.111 0.000 2.418 694 L HA 0.254 4.594 4.340 -0.000 0.000 0.265 694 L C -0.048 176.891 176.870 0.114 0.000 1.143 694 L CA -0.795 54.125 54.840 0.135 0.000 0.809 694 L CB 0.555 42.688 42.059 0.123 0.000 1.124 694 L HN 0.186 nan 8.230 nan 0.000 0.456 695 H N -0.340 118.753 119.070 0.038 0.000 2.615 695 H HA 0.189 4.744 4.556 -0.000 0.000 0.363 695 H C -0.210 175.141 175.328 0.038 0.000 1.148 695 H CA -0.315 55.754 56.048 0.035 0.000 1.401 695 H CB 0.802 30.577 29.762 0.022 0.000 1.461 695 H HN 0.543 nan 8.280 nan 0.000 0.588 696 C N 2.129 121.502 119.300 0.121 0.000 2.347 696 C HA 0.366 4.826 4.460 -0.000 0.000 0.366 696 C C 0.346 175.379 174.990 0.073 0.000 1.241 696 C CA -0.959 58.106 59.018 0.078 0.000 2.360 696 C CB 0.241 28.004 27.740 0.038 0.000 2.290 696 C HN 0.557 nan 8.230 nan 0.000 0.587 697 L N 2.597 123.845 121.223 0.041 0.000 2.290 697 L HA 0.259 4.599 4.340 -0.000 0.000 0.284 697 L C 0.105 176.960 176.870 -0.025 0.000 1.078 697 L CA 0.045 54.900 54.840 0.026 0.000 0.815 697 L CB 0.133 42.210 42.059 0.029 0.000 1.162 697 L HN 0.671 nan 8.230 nan 0.000 0.435 698 N N 2.709 121.403 118.700 -0.011 0.000 2.408 698 N HA 0.172 4.912 4.740 -0.000 0.000 0.257 698 N C 0.091 175.569 175.510 -0.053 0.000 1.064 698 N CA -0.277 52.752 53.050 -0.036 0.000 0.952 698 N CB 1.440 39.922 38.487 -0.008 0.000 1.093 698 N HN 0.359 nan 8.380 nan 0.000 0.490 699 V N 2.443 122.292 119.914 -0.108 0.000 3.578 699 V HA 0.330 4.450 4.120 -0.000 0.000 0.290 699 V C 1.479 177.540 176.094 -0.054 0.000 1.376 699 V CA 0.497 62.740 62.300 -0.095 0.000 1.083 699 V CB -0.206 31.470 31.823 -0.245 0.000 0.911 699 V HN 0.741 nan 8.190 nan 0.000 0.433 700 G N 1.032 109.796 108.800 -0.060 0.000 3.152 700 G HA2 0.442 4.402 3.960 -0.000 0.000 0.157 700 G HA3 0.442 4.402 3.960 -0.000 0.000 0.157 700 G C 0.340 175.231 174.900 -0.015 0.000 1.786 700 G CA 0.899 45.976 45.100 -0.038 0.000 1.055 700 G HN 0.653 nan 8.290 nan 0.000 0.528 701 S N -2.526 113.166 115.700 -0.013 0.000 3.047 701 S HA 0.359 4.829 4.470 -0.000 0.000 0.308 701 S C -0.132 174.466 174.600 -0.004 0.000 1.245 701 S CA 0.432 58.628 58.200 -0.005 0.000 1.109 701 S CB 0.294 63.493 63.200 -0.003 0.000 1.417 701 S HN 1.541 nan 8.310 nan 0.000 0.555 702 S N 0.970 116.670 115.700 -0.001 0.000 2.714 702 S HA 0.266 4.735 4.470 -0.000 0.000 0.318 702 S C 1.286 175.886 174.600 0.000 0.000 1.219 702 S CA 0.166 58.366 58.200 0.001 0.000 1.175 702 S CB -1.620 61.581 63.200 0.001 0.000 0.961 702 S HN 1.314 nan 8.310 nan 0.000 0.518 703 I N -2.001 118.570 120.570 0.002 0.000 3.700 703 I HA -0.267 3.903 4.170 -0.000 0.000 0.171 703 I C 0.723 176.840 176.117 0.000 0.000 0.373 703 I CA 1.488 62.790 61.300 0.004 0.000 1.250 703 I CB -0.713 37.290 38.000 0.005 0.000 1.079 703 I HN 0.523 nan 8.210 nan 0.000 0.249 704 K N 2.800 123.197 120.400 -0.005 0.000 2.291 704 K HA 0.358 4.678 4.320 -0.000 0.000 0.242 704 K C -0.002 176.585 176.600 -0.021 0.000 1.098 704 K CA 0.163 56.443 56.287 -0.012 0.000 1.036 704 K CB 0.625 33.119 32.500 -0.010 0.000 1.655 704 K HN 0.378 nan 8.250 nan 0.000 0.432 705 S N 2.249 117.933 115.700 -0.027 0.000 2.654 705 S HA 0.670 5.140 4.470 -0.000 0.000 0.283 705 S C 0.227 174.781 174.600 -0.077 0.000 1.180 705 S CA -0.802 57.374 58.200 -0.041 0.000 1.021 705 S CB 1.501 64.686 63.200 -0.025 0.000 1.018 705 S HN 0.365 nan 8.310 nan 0.000 0.532 706 I N 1.799 122.306 120.570 -0.105 0.000 2.503 706 I HA 0.278 4.448 4.170 -0.000 0.000 0.282 706 I C -1.110 174.894 176.117 -0.188 0.000 1.059 706 I CA -0.432 60.763 61.300 -0.175 0.000 1.081 706 I CB 1.356 39.229 38.000 -0.212 0.000 1.210 706 I HN 0.489 nan 8.210 nan 0.000 0.450 707 L N 6.848 127.977 121.223 -0.157 0.000 2.275 707 L HA 0.579 4.919 4.340 -0.000 0.000 0.288 707 L C -0.619 176.166 176.870 -0.142 0.000 1.046 707 L CA -0.578 54.196 54.840 -0.109 0.000 0.805 707 L CB 1.298 43.341 42.059 -0.027 0.000 1.193 707 L HN 0.414 nan 8.230 nan 0.000 0.426 708 L N 5.398 126.534 121.223 -0.144 0.000 2.362 708 L HA 0.489 4.829 4.340 -0.000 0.000 0.275 708 L C -2.236 174.635 176.870 0.001 0.000 0.998 708 L CA -1.973 52.780 54.840 -0.145 0.000 0.820 708 L CB 2.403 44.284 42.059 -0.297 0.000 1.270 708 L HN 0.343 nan 8.230 nan 0.000 0.415 709 P HA 0.119 nan 4.420 nan 0.000 0.271 709 P C 1.051 178.411 177.300 0.101 0.000 1.233 709 P CA -0.035 63.082 63.100 0.027 0.000 0.764 709 P CB 0.967 32.583 31.700 -0.139 0.000 0.825 710 I N 3.322 123.960 120.570 0.114 0.000 2.229 710 I HA -0.337 3.833 4.170 -0.000 0.000 0.250 710 I C 2.285 178.498 176.117 0.161 0.000 1.096 710 I CA 1.877 63.261 61.300 0.141 0.000 1.358 710 I CB -0.684 37.399 38.000 0.138 0.000 1.047 710 I HN 0.460 nan 8.210 nan 0.000 0.422 711 E N 1.318 121.627 120.200 0.181 0.000 2.333 711 E HA -0.178 4.171 4.350 -0.000 0.000 0.198 711 E C 1.610 178.280 176.600 0.117 0.000 1.007 711 E CA 0.995 57.508 56.400 0.188 0.000 0.845 711 E CB -0.270 29.550 29.700 0.200 0.000 0.766 711 E HN 0.577 nan 8.360 nan 0.000 0.507 712 L N 0.731 122.015 121.223 0.102 0.000 2.818 712 L HA 0.295 4.635 4.340 -0.000 0.000 0.243 712 L C -0.110 176.785 176.870 0.042 0.000 1.185 712 L CA -0.590 54.261 54.840 0.018 0.000 0.988 712 L CB 0.525 42.578 42.059 -0.010 0.000 1.292 712 L HN 0.162 nan 8.230 nan 0.000 0.519 713 C N -0.669 118.701 119.300 0.117 0.000 2.667 713 C HA 0.841 5.301 4.460 -0.000 0.000 0.323 713 C C 0.499 175.539 174.990 0.084 0.000 1.214 713 C CA -0.664 58.431 59.018 0.129 0.000 1.721 713 C CB 1.844 29.686 27.740 0.170 0.000 2.275 713 C HN 0.492 nan 8.230 nan 0.000 0.491 714 S N 0.295 116.028 115.700 0.055 0.000 2.625 714 S HA 0.885 5.355 4.470 -0.000 0.000 0.271 714 S C -1.598 172.978 174.600 -0.039 0.000 1.161 714 S CA -0.601 57.612 58.200 0.022 0.000 0.820 714 S CB 0.819 64.032 63.200 0.021 0.000 1.137 714 S HN 0.485 nan 8.310 nan 0.000 0.470 715 I N 0.609 121.119 120.570 -0.100 0.000 2.689 715 I HA 0.512 4.681 4.170 -0.000 0.000 0.299 715 I C -0.535 175.495 176.117 -0.144 0.000 1.059 715 I CA -0.624 60.564 61.300 -0.186 0.000 1.055 715 I CB 1.878 39.620 38.000 -0.431 0.000 1.243 715 I HN 0.747 nan 8.210 nan 0.000 0.425 716 E N 3.491 123.601 120.200 -0.151 0.000 2.063 716 E HA 0.383 4.732 4.350 -0.000 0.000 0.265 716 E C -0.882 175.623 176.600 -0.158 0.000 0.919 716 E CA -0.710 55.601 56.400 -0.149 0.000 0.756 716 E CB 1.012 30.614 29.700 -0.163 0.000 1.120 716 E HN 0.379 nan 8.360 nan 0.000 0.414 717 E N 1.157 121.275 120.200 -0.136 0.000 2.408 717 E HA 0.206 4.556 4.350 -0.000 0.000 0.259 717 E C 0.613 177.149 176.600 -0.107 0.000 1.110 717 E CA 0.063 56.390 56.400 -0.122 0.000 0.929 717 E CB 0.632 30.292 29.700 -0.067 0.000 0.971 717 E HN 0.536 nan 8.360 nan 0.000 0.438 718 G N 0.738 109.481 108.800 -0.095 0.000 2.588 718 G HA2 0.127 4.087 3.960 -0.000 0.000 0.278 718 G HA3 0.127 4.087 3.960 -0.000 0.000 0.278 718 G C -0.179 174.691 174.900 -0.050 0.000 1.307 718 G CA -0.181 44.874 45.100 -0.075 0.000 1.016 718 G HN 0.596 nan 8.290 nan 0.000 0.503 719 Q N 0.000 119.778 119.800 -0.037 0.000 2.315 719 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 719 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 719 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 719 Q HN 0.000 nan 8.270 nan 0.000 0.481