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 1wak_1_A DATA FIRST_RESID 63 DATA SEQUENCE CKXXYHLVKI GDLFNGRYHV IRKLGWGHFS TVWLSWDIQG KKFVAMKVVK DATA SEQUENCE SAEHYTETAL DEIRLLKSVR NSDPNDPNRE MVVQLLDDFK ISGVNGTHIC DATA SEQUENCE MVFEVLGHHL LKWIIKSNYQ GLPLPCVKKI IQQVLQGLDY LHTKCRIIHT DATA SEQUENCE DIKPENILLS VNEQYIRRLA AEATXXXXXX 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 XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXAGNFLVNP LEPKNAEKLK VKIADLGNAC WVHKHFTEDI DATA SEQUENCE QTRQYRSLEV LIGSGYNTPA DIWSTACMAF ELATGDYLFE PHSGEEYTRD DATA SEQUENCE EDHIALIIEL LGKVPRKLIV AGKYSKEFFT KKGDLKHITK LKPWGLFEVL DATA SEQUENCE VEKYEWSQEE AAGFTDFLLP MLELIPEKRA TAAECLRHPW LNS 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 63 C HA 0.000 nan 4.460 nan 0.000 0.325 63 C C 0.000 175.112 174.990 0.203 0.000 1.270 63 C CA 0.000 59.123 59.018 0.176 0.000 1.963 63 C CB 0.000 27.881 27.740 0.235 0.000 2.134 68 H N 1.518 120.711 119.070 0.204 0.000 2.854 68 H HA 0.320 4.887 4.556 0.019 0.000 0.275 68 H C 0.444 175.836 175.328 0.106 0.000 1.198 68 H CA -0.538 55.589 56.048 0.131 0.000 1.489 68 H CB 1.424 31.240 29.762 0.090 0.000 1.519 68 H HN 0.628 nan 8.280 nan 0.000 0.503 69 L N 2.611 123.922 121.223 0.146 0.000 1.997 69 L HA -0.107 4.244 4.340 0.019 0.000 0.216 69 L C -0.038 176.889 176.870 0.096 0.000 1.074 69 L CA 1.805 56.678 54.840 0.054 0.000 0.763 69 L CB 0.287 42.270 42.059 -0.126 0.000 0.890 69 L HN 0.329 nan 8.230 nan 0.000 0.434 70 V N 0.084 120.007 119.914 0.016 0.000 2.540 70 V HA 0.435 4.567 4.120 0.019 0.000 0.302 70 V C -0.359 175.586 176.094 -0.247 0.000 1.035 70 V CA -0.836 61.356 62.300 -0.180 0.000 0.873 70 V CB 1.691 33.059 31.823 -0.758 0.000 0.992 70 V HN 0.193 nan 8.190 nan 0.000 0.428 71 K N 3.820 124.100 120.400 -0.201 0.000 2.435 71 K HA 0.609 4.941 4.320 0.019 0.000 0.251 71 K C -1.091 175.418 176.600 -0.152 0.000 0.954 71 K CA -1.023 55.176 56.287 -0.147 0.000 0.820 71 K CB 2.407 34.872 32.500 -0.059 0.000 1.292 71 K HN 0.352 nan 8.250 nan 0.000 0.436 72 I N 1.858 122.399 120.570 -0.047 0.000 2.775 72 I HA -0.054 4.127 4.170 0.019 0.000 0.290 72 I C 1.519 177.628 176.117 -0.014 0.000 1.203 72 I CA 1.466 62.769 61.300 0.004 0.000 1.433 72 I CB -0.226 37.804 38.000 0.050 0.000 1.354 72 I HN 1.081 nan 8.210 nan 0.000 0.579 73 G N 4.940 113.726 108.800 -0.024 0.000 2.241 73 G HA2 -0.206 3.765 3.960 0.019 0.000 0.244 73 G HA3 -0.206 3.765 3.960 0.019 0.000 0.244 73 G C 0.253 175.250 174.900 0.161 0.000 0.998 73 G CA -0.110 45.050 45.100 0.100 0.000 0.621 73 G HN 0.539 nan 8.290 nan 0.000 0.519 74 D N 0.023 120.441 120.400 0.031 0.000 2.362 74 D HA 0.482 5.133 4.640 0.019 0.000 0.238 74 D C 0.302 176.565 176.300 -0.062 0.000 1.212 74 D CA 0.206 54.143 54.000 -0.106 0.000 0.902 74 D CB 1.363 42.035 40.800 -0.212 0.000 1.180 74 D HN 0.401 nan 8.370 nan 0.000 0.445 75 L N 1.685 122.711 121.223 -0.329 0.000 2.356 75 L HA 0.479 4.830 4.340 0.019 0.000 0.277 75 L C -1.613 174.963 176.870 -0.489 0.000 0.996 75 L CA -0.416 54.295 54.840 -0.215 0.000 0.822 75 L CB 0.807 42.763 42.059 -0.173 0.000 1.256 75 L HN 0.133 nan 8.230 nan 0.000 0.413 76 F N 3.643 123.621 119.950 0.046 0.000 2.546 76 F HA 0.405 4.943 4.527 0.019 0.000 0.320 76 F C 1.024 176.669 175.800 -0.258 0.000 1.076 76 F CA -0.677 57.318 58.000 -0.007 0.000 0.928 76 F CB 1.566 40.690 39.000 0.206 0.000 1.189 76 F HN 0.665 nan 8.300 nan 0.000 0.465 77 N N 1.527 120.064 118.700 -0.272 0.000 2.693 77 N HA -0.204 4.548 4.740 0.019 0.000 0.249 77 N C 0.892 176.194 175.510 -0.346 0.000 1.119 77 N CA 1.258 53.989 53.050 -0.533 0.000 0.717 77 N CB -0.995 36.758 38.487 -1.224 0.000 1.071 77 N HN 1.218 nan 8.380 nan 0.000 0.555 78 G N -0.290 108.367 108.800 -0.238 0.000 2.203 78 G HA2 -0.361 3.611 3.960 0.019 0.000 0.263 78 G HA3 -0.361 3.611 3.960 0.019 0.000 0.263 78 G C 0.687 175.424 174.900 -0.271 0.000 1.012 78 G CA 1.403 46.376 45.100 -0.213 0.000 0.749 78 G HN 1.002 nan 8.290 nan 0.000 0.512 79 R N -2.501 117.773 120.500 -0.378 0.000 2.467 79 R HA 0.173 4.525 4.340 0.019 0.000 0.253 79 R C -0.296 175.691 176.300 -0.523 0.000 0.910 79 R CA -0.350 55.453 56.100 -0.495 0.000 1.167 79 R CB 0.240 30.138 30.300 -0.671 0.000 1.748 79 R HN 0.337 nan 8.270 nan 0.000 0.465 80 Y N 1.980 122.289 120.300 0.016 0.000 2.342 80 Y HA 0.386 4.948 4.550 0.019 0.000 0.338 80 Y C -0.389 175.652 175.900 0.234 0.000 0.965 80 Y CA -1.263 56.915 58.100 0.130 0.000 1.159 80 Y CB 1.051 39.624 38.460 0.190 0.000 1.157 80 Y HN 0.086 nan 8.280 nan 0.000 0.486 81 H N 3.109 122.347 119.070 0.281 0.000 2.594 81 H HA 0.345 4.912 4.556 0.019 0.000 0.304 81 H C -0.884 174.616 175.328 0.286 0.000 1.068 81 H CA -1.027 55.159 56.048 0.231 0.000 1.308 81 H CB 0.479 30.382 29.762 0.235 0.000 1.409 81 H HN 0.462 nan 8.280 nan 0.000 0.460 82 V N 8.008 128.020 119.914 0.163 0.000 2.485 82 V HA -0.061 4.070 4.120 0.019 0.000 0.287 82 V C 1.188 177.255 176.094 -0.046 0.000 1.022 82 V CA 0.127 62.486 62.300 0.098 0.000 1.067 82 V CB 0.138 31.985 31.823 0.040 0.000 0.967 82 V HN 0.765 nan 8.190 nan 0.000 0.479 83 I N 4.296 124.934 120.570 0.113 0.000 2.947 83 I HA 0.233 4.414 4.170 0.019 0.000 0.263 83 I C 0.960 177.163 176.117 0.143 0.000 1.130 83 I CA 0.984 62.337 61.300 0.088 0.000 1.448 83 I CB -0.200 37.912 38.000 0.186 0.000 1.222 83 I HN 0.805 nan 8.210 nan 0.000 0.453 84 R N 0.568 121.216 120.500 0.247 0.000 2.728 84 R HA 0.376 4.728 4.340 0.019 0.000 0.274 84 R C -0.842 175.630 176.300 0.288 0.000 1.032 84 R CA -0.854 55.390 56.100 0.240 0.000 0.866 84 R CB 1.721 32.083 30.300 0.102 0.000 1.263 84 R HN -0.185 nan 8.270 nan 0.000 0.475 85 K N 1.580 122.030 120.400 0.083 0.000 2.249 85 K HA 0.235 4.566 4.320 0.019 0.000 0.280 85 K C -0.004 176.537 176.600 -0.099 0.000 1.033 85 K CA -0.349 55.734 56.287 -0.339 0.000 0.946 85 K CB 0.816 32.911 32.500 -0.674 0.000 1.005 85 K HN 0.665 nan 8.250 nan 0.000 0.469 86 L N 2.167 123.331 121.223 -0.098 0.000 2.388 86 L HA 0.304 4.656 4.340 0.019 0.000 0.209 86 L C 0.976 177.863 176.870 0.028 0.000 1.061 86 L CA 0.149 54.990 54.840 0.002 0.000 0.834 86 L CB 0.692 42.753 42.059 0.003 0.000 1.029 86 L HN 0.836 nan 8.230 nan 0.000 0.473 87 G N -0.804 108.013 108.800 0.029 0.000 2.673 87 G HA2 0.445 4.417 3.960 0.019 0.000 0.292 87 G HA3 0.445 4.417 3.960 0.019 0.000 0.292 87 G C -2.579 172.405 174.900 0.139 0.000 1.450 87 G CA -0.456 44.639 45.100 -0.009 0.000 0.837 87 G HN 0.134 nan 8.290 nan 0.000 0.505 88 W N 0.608 121.804 121.300 -0.173 0.000 3.326 88 W HA 0.760 5.431 4.660 0.019 0.000 0.333 88 W C -0.050 176.392 176.519 -0.129 0.000 1.108 88 W CA -0.991 56.258 57.345 -0.161 0.000 1.245 88 W CB 1.057 30.408 29.460 -0.182 0.000 1.331 88 W HN 0.911 nan 8.180 nan 0.000 0.464 89 G N 0.893 109.666 108.800 -0.046 0.000 3.175 89 G HA2 0.233 4.205 3.960 0.019 0.000 0.255 89 G HA3 0.233 4.205 3.960 0.019 0.000 0.255 89 G C -0.110 174.692 174.900 -0.162 0.000 1.352 89 G CA -0.712 44.293 45.100 -0.159 0.000 1.037 89 G HN 0.716 nan 8.290 nan 0.000 0.556 90 H N -0.848 117.979 119.070 -0.404 0.000 2.389 90 H HA -0.021 4.546 4.556 0.019 0.000 0.299 90 H C 1.864 176.940 175.328 -0.420 0.000 1.081 90 H CA 1.527 57.267 56.048 -0.513 0.000 1.345 90 H CB 0.191 29.390 29.762 -0.938 0.000 1.393 90 H HN 0.350 nan 8.280 nan 0.000 0.520 91 F N -0.353 119.648 119.950 0.085 0.000 2.746 91 F HA 0.154 4.693 4.527 0.019 0.000 0.297 91 F C 1.052 176.870 175.800 0.030 0.000 1.113 91 F CA 0.139 58.066 58.000 -0.121 0.000 1.367 91 F CB 0.329 39.077 39.000 -0.420 0.000 1.111 91 F HN -0.014 nan 8.300 nan 0.000 0.590 92 S N -2.064 113.751 115.700 0.192 0.000 2.636 92 S HA 0.632 5.114 4.470 0.019 0.000 0.266 92 S C -0.824 173.865 174.600 0.148 0.000 1.147 92 S CA -0.836 57.478 58.200 0.190 0.000 0.815 92 S CB 1.845 65.143 63.200 0.164 0.000 1.119 92 S HN -0.137 nan 8.310 nan 0.000 0.470 93 T N 1.012 115.656 114.554 0.151 0.000 2.876 93 T HA 0.701 5.063 4.350 0.019 0.000 0.289 93 T C -1.106 173.592 174.700 -0.003 0.000 1.014 93 T CA -0.581 61.550 62.100 0.053 0.000 0.986 93 T CB 1.586 70.501 68.868 0.078 0.000 1.021 93 T HN 0.746 nan 8.240 nan 0.000 0.458 94 V N 2.727 122.549 119.914 -0.153 0.000 2.495 94 V HA 0.571 4.702 4.120 0.019 0.000 0.298 94 V C -1.234 174.738 176.094 -0.203 0.000 1.031 94 V CA -0.896 61.376 62.300 -0.047 0.000 0.871 94 V CB 1.335 33.164 31.823 0.009 0.000 0.988 94 V HN 0.859 nan 8.190 nan 0.000 0.432 95 W N 4.123 125.478 121.300 0.092 0.000 2.666 95 W HA 0.689 5.360 4.660 0.019 0.000 0.334 95 W C -0.488 176.100 176.519 0.114 0.000 1.051 95 W CA -0.830 56.575 57.345 0.100 0.000 1.224 95 W CB 1.623 31.140 29.460 0.096 0.000 1.405 95 W HN 0.389 nan 8.180 nan 0.000 0.513 96 L N 3.234 124.661 121.223 0.340 0.000 2.319 96 L HA 0.597 4.948 4.340 0.019 0.000 0.280 96 L C -0.202 176.886 176.870 0.362 0.000 1.099 96 L CA 0.632 55.641 54.840 0.281 0.000 0.828 96 L CB 0.227 42.386 42.059 0.166 0.000 1.150 96 L HN 0.334 nan 8.230 nan 0.000 0.442 97 S N 4.568 120.506 115.700 0.398 0.000 2.595 97 S HA 0.443 4.925 4.470 0.019 0.000 0.281 97 S C -1.597 173.315 174.600 0.521 0.000 1.117 97 S CA -0.626 57.829 58.200 0.426 0.000 0.873 97 S CB 1.575 65.002 63.200 0.378 0.000 1.108 97 S HN 0.743 nan 8.310 nan 0.000 0.477 98 W N 3.087 124.552 121.300 0.275 0.000 2.361 98 W HA 0.338 5.010 4.660 0.019 0.000 0.309 98 W C -1.195 175.417 176.519 0.155 0.000 1.122 98 W CA -0.267 57.123 57.345 0.075 0.000 1.208 98 W CB 0.971 30.415 29.460 -0.027 0.000 1.246 98 W HN 0.626 nan 8.180 nan 0.000 0.490 99 D N 5.832 125.849 120.400 -0.639 0.000 2.365 99 D HA 0.108 4.759 4.640 0.019 0.000 0.237 99 D C 1.203 177.016 176.300 -0.811 0.000 1.190 99 D CA -0.062 53.671 54.000 -0.445 0.000 0.867 99 D CB 0.588 41.260 40.800 -0.214 0.000 1.050 99 D HN 0.456 nan 8.370 nan 0.000 0.491 100 I N 2.667 122.987 120.570 -0.416 0.000 2.226 100 I HA -0.302 3.880 4.170 0.019 0.000 0.245 100 I C 2.232 178.236 176.117 -0.189 0.000 1.100 100 I CA 1.043 62.235 61.300 -0.180 0.000 1.374 100 I CB 0.004 37.968 38.000 -0.059 0.000 1.057 100 I HN 0.490 nan 8.210 nan 0.000 0.413 101 Q N 0.220 119.876 119.800 -0.241 0.000 2.049 101 Q HA -0.086 4.266 4.340 0.019 0.000 0.198 101 Q C 2.297 178.196 176.000 -0.169 0.000 0.971 101 Q CA 1.526 57.224 55.803 -0.176 0.000 0.833 101 Q CB -0.344 28.287 28.738 -0.178 0.000 0.896 101 Q HN 0.597 nan 8.270 nan 0.000 0.434 102 G N 0.316 108.982 108.800 -0.224 0.000 2.712 102 G HA2 -0.105 3.867 3.960 0.019 0.000 0.212 102 G HA3 -0.105 3.867 3.960 0.019 0.000 0.212 102 G C -0.113 174.619 174.900 -0.279 0.000 1.142 102 G CA -0.122 44.860 45.100 -0.197 0.000 0.789 102 G HN 0.232 nan 8.290 nan 0.000 0.535 103 K N -0.298 119.821 120.400 -0.469 0.000 3.393 103 K HA -0.202 4.129 4.320 0.019 0.000 0.272 103 K C -0.200 175.900 176.600 -0.832 0.000 1.004 103 K CA 1.131 57.084 56.287 -0.556 0.000 0.764 103 K CB -1.429 31.061 32.500 -0.017 0.000 1.373 103 K HN 0.745 nan 8.250 nan 0.000 0.458 104 K N -1.045 118.518 120.400 -1.394 0.000 2.579 104 K HA 0.475 4.807 4.320 0.019 0.000 0.284 104 K C -1.064 175.110 176.600 -0.709 0.000 0.990 104 K CA -1.115 54.718 56.287 -0.758 0.000 0.880 104 K CB 0.958 33.308 32.500 -0.249 0.000 1.488 104 K HN -0.124 nan 8.250 nan 0.000 0.425 105 F N 1.072 121.037 119.950 0.025 0.000 2.375 105 F HA 0.435 4.973 4.527 0.019 0.000 0.333 105 F C 0.500 176.357 175.800 0.094 0.000 1.104 105 F CA -0.106 57.996 58.000 0.170 0.000 1.149 105 F CB 1.789 40.939 39.000 0.251 0.000 1.190 105 F HN 0.434 nan 8.300 nan 0.000 0.533 106 V N -0.491 119.611 119.914 0.314 0.000 3.181 106 V HA 0.949 5.080 4.120 0.019 0.000 0.308 106 V C -1.016 175.204 176.094 0.210 0.000 1.214 106 V CA -1.476 60.944 62.300 0.200 0.000 1.053 106 V CB 1.377 33.256 31.823 0.093 0.000 1.069 106 V HN 0.936 nan 8.190 nan 0.000 0.441 107 A N 3.229 126.159 122.820 0.183 0.000 2.271 107 A HA 0.807 5.138 4.320 0.019 0.000 0.317 107 A C -0.397 177.290 177.584 0.172 0.000 1.245 107 A CA -0.518 51.638 52.037 0.198 0.000 0.857 107 A CB 0.884 20.004 19.000 0.201 0.000 1.175 107 A HN 1.253 nan 8.150 nan 0.000 0.512 108 M N 3.744 123.450 119.600 0.176 0.000 2.066 108 M HA 0.326 4.818 4.480 0.019 0.000 0.340 108 M C -0.322 176.094 176.300 0.194 0.000 1.053 108 M CA -0.317 55.047 55.300 0.106 0.000 0.983 108 M CB 0.516 33.175 32.600 0.098 0.000 1.520 108 M HN 0.663 nan 8.290 nan 0.000 0.428 109 K N 4.912 125.396 120.400 0.141 0.000 2.262 109 K HA 0.450 4.781 4.320 0.019 0.000 0.282 109 K C -1.658 174.987 176.600 0.074 0.000 1.066 109 K CA -0.515 55.870 56.287 0.164 0.000 0.901 109 K CB 0.931 33.577 32.500 0.244 0.000 1.089 109 K HN 0.588 nan 8.250 nan 0.000 0.476 110 V N 5.590 125.587 119.914 0.138 0.000 2.347 110 V HA 0.180 4.311 4.120 0.019 0.000 0.280 110 V C -0.115 176.072 176.094 0.155 0.000 1.021 110 V CA -0.965 61.382 62.300 0.078 0.000 0.847 110 V CB 1.340 33.213 31.823 0.084 0.000 0.990 110 V HN 0.525 nan 8.190 nan 0.000 0.444 111 V N 5.707 125.709 119.914 0.146 0.000 2.614 111 V HA 0.213 4.344 4.120 0.019 0.000 0.291 111 V C 0.729 177.030 176.094 0.344 0.000 1.049 111 V CA -0.683 61.744 62.300 0.213 0.000 1.038 111 V CB 0.910 32.820 31.823 0.144 0.000 0.980 111 V HN 0.803 nan 8.190 nan 0.000 0.481 112 K N 2.346 123.003 120.400 0.429 0.000 2.336 112 K HA 0.062 4.393 4.320 0.019 0.000 0.262 112 K C 1.435 178.169 176.600 0.224 0.000 0.992 112 K CA 0.524 57.083 56.287 0.453 0.000 0.927 112 K CB 0.368 33.171 32.500 0.505 0.000 0.956 112 K HN 0.877 nan 8.250 nan 0.000 0.495 113 S N 0.592 116.253 115.700 -0.064 0.000 2.500 113 S HA -0.086 4.396 4.470 0.019 0.000 0.239 113 S C 0.888 175.344 174.600 -0.241 0.000 0.989 113 S CA 0.267 58.254 58.200 -0.354 0.000 0.951 113 S CB -0.270 62.667 63.200 -0.438 0.000 0.759 113 S HN 0.633 nan 8.310 nan 0.000 0.523 114 A N 2.370 124.987 122.820 -0.338 0.000 2.584 114 A HA 0.190 4.521 4.320 0.019 0.000 0.239 114 A C 1.342 178.765 177.584 -0.269 0.000 1.043 114 A CA 0.275 52.022 52.037 -0.483 0.000 0.756 114 A CB -0.007 18.266 19.000 -1.212 0.000 0.963 114 A HN 0.632 nan 8.150 nan 0.000 0.511 115 E N 2.098 122.209 120.200 -0.149 0.000 2.086 115 E HA -0.329 4.033 4.350 0.019 0.000 0.200 115 E C 1.467 178.073 176.600 0.010 0.000 1.012 115 E CA 2.454 58.821 56.400 -0.055 0.000 0.812 115 E CB -0.656 29.027 29.700 -0.027 0.000 0.743 115 E HN 0.944 nan 8.360 nan 0.000 0.453 116 H N -0.699 118.346 119.070 -0.042 0.000 2.423 116 H HA -0.097 4.471 4.556 0.019 0.000 0.297 116 H C 1.291 176.708 175.328 0.148 0.000 1.075 116 H CA 1.483 57.557 56.048 0.042 0.000 1.342 116 H CB -0.164 29.637 29.762 0.067 0.000 1.395 116 H HN 0.152 nan 8.280 nan 0.000 0.530 117 Y N 0.128 120.385 120.300 -0.072 0.000 2.181 117 Y HA -0.149 4.413 4.550 0.019 0.000 0.288 117 Y C 2.832 178.640 175.900 -0.153 0.000 1.146 117 Y CA 1.542 59.569 58.100 -0.121 0.000 1.164 117 Y CB -1.070 37.403 38.460 0.022 0.000 0.982 117 Y HN 0.267 nan 8.280 nan 0.000 0.515 118 T N -0.155 114.431 114.554 0.054 0.000 2.746 118 T HA -0.162 4.200 4.350 0.019 0.000 0.267 118 T C 1.751 176.417 174.700 -0.057 0.000 1.039 118 T CA 1.618 63.712 62.100 -0.009 0.000 1.142 118 T CB -0.171 68.681 68.868 -0.027 0.000 0.866 118 T HN 0.399 nan 8.240 nan 0.000 0.444 119 E N 0.638 120.782 120.200 -0.093 0.000 2.072 119 E HA -0.117 4.244 4.350 0.019 0.000 0.191 119 E C 2.626 179.113 176.600 -0.189 0.000 0.985 119 E CA 1.623 57.954 56.400 -0.115 0.000 0.801 119 E CB -0.168 29.471 29.700 -0.101 0.000 0.750 119 E HN 0.641 nan 8.360 nan 0.000 0.452 120 T N -0.781 113.588 114.554 -0.309 0.000 2.857 120 T HA 0.012 4.373 4.350 0.019 0.000 0.266 120 T C 2.102 176.670 174.700 -0.221 0.000 1.048 120 T CA 0.863 62.752 62.100 -0.352 0.000 1.139 120 T CB -0.159 68.419 68.868 -0.484 0.000 0.874 120 T HN 0.138 nan 8.240 nan 0.000 0.455 121 A N 1.692 124.425 122.820 -0.145 0.000 1.933 121 A HA 0.170 4.501 4.320 0.019 0.000 0.218 121 A C 2.428 179.982 177.584 -0.049 0.000 1.175 121 A CA 1.165 53.157 52.037 -0.075 0.000 0.628 121 A CB -0.908 18.072 19.000 -0.033 0.000 0.814 121 A HN 0.535 nan 8.150 nan 0.000 0.444 122 L N -0.566 120.628 121.223 -0.048 0.000 2.093 122 L HA -0.176 4.176 4.340 0.019 0.000 0.208 122 L C 1.996 178.875 176.870 0.015 0.000 1.085 122 L CA 1.356 56.191 54.840 -0.008 0.000 0.755 122 L CB -0.597 41.461 42.059 -0.002 0.000 0.904 122 L HN 0.338 nan 8.230 nan 0.000 0.435 123 D N -0.245 120.132 120.400 -0.039 0.000 2.144 123 D HA -0.212 4.439 4.640 0.019 0.000 0.200 123 D C 1.999 178.317 176.300 0.030 0.000 0.978 123 D CA 1.082 55.080 54.000 -0.003 0.000 0.833 123 D CB 0.072 40.699 40.800 -0.287 0.000 0.961 123 D HN 0.389 nan 8.370 nan 0.000 0.470 124 E N 0.433 120.607 120.200 -0.044 0.000 2.077 124 E HA -0.132 4.229 4.350 0.019 0.000 0.193 124 E C 2.285 178.914 176.600 0.048 0.000 0.989 124 E CA 0.514 56.902 56.400 -0.020 0.000 0.800 124 E CB -0.031 29.647 29.700 -0.036 0.000 0.746 124 E HN 0.212 nan 8.360 nan 0.000 0.452 125 I N 0.616 121.218 120.570 0.054 0.000 2.286 125 I HA -0.272 3.909 4.170 0.019 0.000 0.248 125 I C 2.594 178.786 176.117 0.124 0.000 1.115 125 I CA 1.027 62.370 61.300 0.071 0.000 1.392 125 I CB -0.159 37.867 38.000 0.043 0.000 1.065 125 I HN 0.082 nan 8.210 nan 0.000 0.418 126 R N 0.383 120.988 120.500 0.174 0.000 2.081 126 R HA -0.139 4.213 4.340 0.019 0.000 0.235 126 R C 2.302 178.833 176.300 0.385 0.000 1.131 126 R CA 1.250 57.523 56.100 0.289 0.000 0.960 126 R CB -0.451 30.074 30.300 0.375 0.000 0.856 126 R HN 0.326 nan 8.270 nan 0.000 0.436 127 L N 0.564 121.934 121.223 0.245 0.000 2.056 127 L HA -0.167 4.184 4.340 0.019 0.000 0.207 127 L C 2.359 179.270 176.870 0.068 0.000 1.078 127 L CA 1.172 55.999 54.840 -0.021 0.000 0.749 127 L CB -0.330 41.584 42.059 -0.241 0.000 0.901 127 L HN 0.158 nan 8.230 nan 0.000 0.433 128 L N -0.637 120.649 121.223 0.105 0.000 2.141 128 L HA -0.201 4.150 4.340 0.019 0.000 0.209 128 L C 2.539 179.502 176.870 0.155 0.000 1.094 128 L CA 1.196 56.117 54.840 0.136 0.000 0.763 128 L CB -0.376 41.775 42.059 0.154 0.000 0.908 128 L HN 0.203 nan 8.230 nan 0.000 0.437 129 K N -0.765 119.734 120.400 0.164 0.000 2.097 129 K HA -0.147 4.185 4.320 0.019 0.000 0.205 129 K C 2.413 179.131 176.600 0.197 0.000 1.050 129 K CA 1.419 57.803 56.287 0.161 0.000 0.938 129 K CB -0.137 32.453 32.500 0.151 0.000 0.718 129 K HN 0.119 nan 8.250 nan 0.000 0.442 130 S N 0.549 116.405 115.700 0.261 0.000 2.383 130 S HA -0.102 4.379 4.470 0.019 0.000 0.227 130 S C 1.977 176.721 174.600 0.239 0.000 1.026 130 S CA 0.968 59.340 58.200 0.287 0.000 0.981 130 S CB -0.130 63.356 63.200 0.476 0.000 0.818 130 S HN 0.065 nan 8.310 nan 0.000 0.472 131 V N 1.809 121.861 119.914 0.230 0.000 2.343 131 V HA -0.095 4.036 4.120 0.019 0.000 0.247 131 V C 2.758 179.051 176.094 0.332 0.000 1.051 131 V CA 2.136 64.628 62.300 0.320 0.000 1.036 131 V CB -0.745 31.231 31.823 0.256 0.000 0.654 131 V HN 0.399 nan 8.190 nan 0.000 0.451 132 R N 0.939 121.571 120.500 0.220 0.000 2.090 132 R HA -0.035 4.317 4.340 0.019 0.000 0.228 132 R C 1.773 178.178 176.300 0.175 0.000 1.110 132 R CA 1.570 57.771 56.100 0.169 0.000 0.973 132 R CB -0.341 30.035 30.300 0.127 0.000 0.869 132 R HN 0.550 nan 8.270 nan 0.000 0.440 133 N N -0.866 117.943 118.700 0.182 0.000 2.282 133 N HA 0.062 4.813 4.740 0.019 0.000 0.185 133 N C 1.150 176.760 175.510 0.165 0.000 1.099 133 N CA 0.414 53.557 53.050 0.155 0.000 0.878 133 N CB 0.487 39.048 38.487 0.124 0.000 0.993 133 N HN 0.046 nan 8.380 nan 0.000 0.481 134 S N 0.544 116.363 115.700 0.198 0.000 2.359 134 S HA -0.121 4.360 4.470 0.019 0.000 0.224 134 S C 0.468 175.161 174.600 0.155 0.000 1.035 134 S CA 1.291 59.572 58.200 0.135 0.000 1.018 134 S CB 0.023 63.236 63.200 0.022 0.000 0.876 134 S HN 0.319 nan 8.310 nan 0.000 0.448 135 D N -0.845 119.727 120.400 0.286 0.000 2.584 135 D HA 0.208 4.860 4.640 0.019 0.000 0.238 135 D C -2.398 174.051 176.300 0.247 0.000 1.302 135 D CA -1.454 52.700 54.000 0.258 0.000 0.884 135 D CB 1.083 42.049 40.800 0.276 0.000 1.456 135 D HN -0.013 nan 8.370 nan 0.000 0.528 136 P HA -0.054 nan 4.420 nan 0.000 0.228 136 P C 0.592 177.928 177.300 0.061 0.000 1.151 136 P CA 0.557 63.713 63.100 0.094 0.000 0.770 136 P CB 0.488 32.236 31.700 0.079 0.000 0.786 137 N N -0.495 118.252 118.700 0.077 0.000 2.299 137 N HA -0.017 4.735 4.740 0.019 0.000 0.187 137 N C 0.341 175.885 175.510 0.055 0.000 1.099 137 N CA 0.332 53.416 53.050 0.056 0.000 0.867 137 N CB -0.123 38.398 38.487 0.057 0.000 0.974 137 N HN 0.156 nan 8.380 nan 0.000 0.477 138 D N 2.422 122.870 120.400 0.080 0.000 2.325 138 D HA 0.081 4.733 4.640 0.019 0.000 0.251 138 D C -1.292 174.997 176.300 -0.018 0.000 1.196 138 D CA -1.892 52.157 54.000 0.083 0.000 0.866 138 D CB 1.686 42.628 40.800 0.237 0.000 1.101 138 D HN 0.063 nan 8.370 nan 0.000 0.476 139 P HA -0.131 nan 4.420 nan 0.000 0.221 139 P C 0.647 177.903 177.300 -0.073 0.000 1.145 139 P CA 0.589 63.668 63.100 -0.034 0.000 0.795 139 P CB 0.501 32.198 31.700 -0.004 0.000 0.775 140 N N 0.034 118.699 118.700 -0.058 0.000 2.453 140 N HA -0.099 4.653 4.740 0.019 0.000 0.183 140 N C 1.880 177.225 175.510 -0.276 0.000 1.041 140 N CA 0.461 53.472 53.050 -0.065 0.000 0.900 140 N CB -0.769 37.763 38.487 0.075 0.000 0.961 140 N HN 0.261 nan 8.380 nan 0.000 0.443 141 R N 1.212 121.351 120.500 -0.602 0.000 2.152 141 R HA -0.061 4.290 4.340 0.019 0.000 0.232 141 R C 0.506 176.565 176.300 -0.401 0.000 1.117 141 R CA 0.969 56.454 56.100 -1.025 0.000 0.981 141 R CB 0.210 29.912 30.300 -0.995 0.000 0.870 141 R HN 0.051 nan 8.270 nan 0.000 0.451 142 E N 0.009 120.075 120.200 -0.223 0.000 2.516 142 E HA -0.112 4.249 4.350 0.019 0.000 0.199 142 E C 0.821 177.379 176.600 -0.069 0.000 1.069 142 E CA 0.637 56.972 56.400 -0.108 0.000 0.876 142 E CB 0.078 29.738 29.700 -0.067 0.000 0.843 142 E HN 0.304 nan 8.360 nan 0.000 0.530 143 M N -0.183 119.369 119.600 -0.078 0.000 2.453 143 M HA 0.083 4.575 4.480 0.019 0.000 0.239 143 M C -0.272 176.018 176.300 -0.017 0.000 1.151 143 M CA 0.008 55.286 55.300 -0.036 0.000 0.989 143 M CB 0.740 33.327 32.600 -0.022 0.000 1.548 143 M HN -0.311 nan 8.290 nan 0.000 0.479 144 V N -0.071 119.833 119.914 -0.018 0.000 2.735 144 V HA 0.490 4.622 4.120 0.019 0.000 0.310 144 V C -0.099 176.017 176.094 0.036 0.000 1.061 144 V CA -1.700 60.618 62.300 0.030 0.000 0.913 144 V CB 2.089 33.965 31.823 0.088 0.000 1.005 144 V HN 0.064 nan 8.190 nan 0.000 0.428 145 V N 1.781 121.721 119.914 0.042 0.000 2.763 145 V HA 0.315 4.447 4.120 0.019 0.000 0.306 145 V C -0.175 176.015 176.094 0.161 0.000 1.059 145 V CA -0.174 62.161 62.300 0.059 0.000 1.138 145 V CB 0.385 32.173 31.823 -0.060 0.000 0.940 145 V HN 0.851 nan 8.190 nan 0.000 0.489 146 Q N 3.362 123.292 119.800 0.215 0.000 2.325 146 Q HA 0.494 4.845 4.340 0.019 0.000 0.262 146 Q C -0.680 175.492 176.000 0.286 0.000 0.968 146 Q CA -0.839 55.092 55.803 0.212 0.000 0.877 146 Q CB 2.026 30.838 28.738 0.123 0.000 1.253 146 Q HN 0.890 nan 8.270 nan 0.000 0.448 147 L N 3.762 125.095 121.223 0.182 0.000 2.361 147 L HA 0.093 4.445 4.340 0.019 0.000 0.278 147 L C 0.390 177.214 176.870 -0.075 0.000 1.113 147 L CA 0.605 55.387 54.840 -0.096 0.000 0.849 147 L CB 0.162 42.175 42.059 -0.076 0.000 1.155 147 L HN 0.728 nan 8.230 nan 0.000 0.452 148 L N 3.009 124.149 121.223 -0.139 0.000 2.307 148 L HA 0.298 4.649 4.340 0.019 0.000 0.211 148 L C 0.119 176.987 176.870 -0.004 0.000 1.099 148 L CA 0.334 55.154 54.840 -0.032 0.000 0.816 148 L CB -0.095 41.962 42.059 -0.002 0.000 0.952 148 L HN 0.702 nan 8.230 nan 0.000 0.455 149 D N -1.122 119.246 120.400 -0.054 0.000 2.742 149 D HA 0.201 4.852 4.640 0.019 0.000 0.262 149 D C -2.076 174.232 176.300 0.013 0.000 1.240 149 D CA -0.537 53.500 54.000 0.062 0.000 0.752 149 D CB 1.670 42.605 40.800 0.225 0.000 1.290 149 D HN 0.118 nan 8.370 nan 0.000 0.420 150 D N 0.063 120.541 120.400 0.130 0.000 2.736 150 D HA 0.574 5.225 4.640 0.019 0.000 0.223 150 D C -0.916 175.533 176.300 0.249 0.000 1.231 150 D CA -0.566 53.462 54.000 0.048 0.000 0.818 150 D CB 1.792 42.570 40.800 -0.037 0.000 1.587 150 D HN 0.351 nan 8.370 nan 0.000 0.463 151 F N -1.611 118.356 119.950 0.028 0.000 3.052 151 F HA 0.654 5.193 4.527 0.019 0.000 0.323 151 F C -1.697 174.136 175.800 0.056 0.000 1.178 151 F CA -1.139 56.896 58.000 0.058 0.000 0.892 151 F CB 1.372 40.431 39.000 0.099 0.000 1.416 151 F HN 0.170 nan 8.300 nan 0.000 0.488 152 K N 1.531 122.103 120.400 0.288 0.000 2.385 152 K HA 0.797 5.129 4.320 0.019 0.000 0.248 152 K C -1.421 175.346 176.600 0.279 0.000 0.955 152 K CA -0.914 55.464 56.287 0.152 0.000 0.816 152 K CB 3.174 35.750 32.500 0.127 0.000 1.250 152 K HN 0.777 nan 8.250 nan 0.000 0.434 153 I N -2.224 118.465 120.570 0.198 0.000 2.647 153 I HA 0.483 4.664 4.170 0.019 0.000 0.295 153 I C -0.734 175.520 176.117 0.228 0.000 1.078 153 I CA -0.648 60.795 61.300 0.239 0.000 1.048 153 I CB 2.252 40.350 38.000 0.163 0.000 1.239 153 I HN 0.358 nan 8.210 nan 0.000 0.421 154 S N 2.997 118.820 115.700 0.205 0.000 2.489 154 S HA 0.877 5.358 4.470 0.019 0.000 0.291 154 S C -0.059 174.642 174.600 0.169 0.000 1.151 154 S CA -0.108 58.204 58.200 0.186 0.000 1.082 154 S CB 1.297 64.569 63.200 0.120 0.000 1.019 154 S HN 1.043 nan 8.310 nan 0.000 0.492 155 G N 1.844 110.760 108.800 0.194 0.000 3.211 155 G HA2 0.471 4.442 3.960 0.019 0.000 0.262 155 G HA3 0.471 4.442 3.960 0.019 0.000 0.262 155 G C 0.709 175.629 174.900 0.032 0.000 1.352 155 G CA -0.477 44.689 45.100 0.109 0.000 1.004 155 G HN 0.579 nan 8.290 nan 0.000 0.559 156 V N 0.365 120.227 119.914 -0.087 0.000 2.343 156 V HA -0.162 3.969 4.120 0.019 0.000 0.247 156 V C 2.169 178.210 176.094 -0.089 0.000 1.051 156 V CA 1.922 64.112 62.300 -0.184 0.000 1.036 156 V CB -0.641 30.873 31.823 -0.516 0.000 0.654 156 V HN 0.665 nan 8.190 nan 0.000 0.451 157 N N -0.397 118.285 118.700 -0.029 0.000 2.449 157 N HA 0.333 5.084 4.740 0.019 0.000 0.191 157 N C 0.648 176.136 175.510 -0.036 0.000 1.161 157 N CA 0.452 53.492 53.050 -0.017 0.000 0.863 157 N CB 0.394 38.886 38.487 0.009 0.000 0.980 157 N HN 0.588 nan 8.380 nan 0.000 0.458 158 G N -0.019 108.778 108.800 -0.006 0.000 2.318 158 G HA2 -0.190 3.782 3.960 0.019 0.000 0.367 158 G HA3 -0.190 3.782 3.960 0.019 0.000 0.367 158 G C -0.518 174.373 174.900 -0.014 0.000 1.260 158 G CA -0.590 44.488 45.100 -0.037 0.000 1.055 158 G HN 0.120 nan 8.290 nan 0.000 0.484 159 T N -1.427 113.092 114.554 -0.057 0.000 2.909 159 T HA 0.683 5.045 4.350 0.019 0.000 0.289 159 T C -0.212 174.401 174.700 -0.146 0.000 1.005 159 T CA -0.244 61.859 62.100 0.006 0.000 1.084 159 T CB 1.292 70.172 68.868 0.020 0.000 0.975 159 T HN 0.716 nan 8.240 nan 0.000 0.509 160 H N 1.762 120.841 119.070 0.015 0.000 2.529 160 H HA 0.355 4.922 4.556 0.019 0.000 0.348 160 H C -0.305 174.996 175.328 -0.045 0.000 1.079 160 H CA -0.931 55.117 56.048 0.001 0.000 1.198 160 H CB 1.565 31.324 29.762 -0.005 0.000 1.521 160 H HN 0.432 nan 8.280 nan 0.000 0.514 161 I N 2.852 123.450 120.570 0.046 0.000 2.441 161 I HA 0.054 4.236 4.170 0.019 0.000 0.287 161 I C 0.483 176.517 176.117 -0.139 0.000 1.049 161 I CA -0.204 61.069 61.300 -0.046 0.000 1.381 161 I CB 0.319 38.303 38.000 -0.026 0.000 1.409 161 I HN 0.487 nan 8.210 nan 0.000 0.523 162 C N 7.382 126.462 119.300 -0.366 0.000 2.379 162 C HA 0.665 5.137 4.460 0.019 0.000 0.323 162 C C 0.227 174.901 174.990 -0.527 0.000 1.262 162 C CA -0.787 57.884 59.018 -0.579 0.000 1.581 162 C CB 1.095 28.064 27.740 -1.286 0.000 2.221 162 C HN 0.679 nan 8.230 nan 0.000 0.497 163 M N 2.555 121.954 119.600 -0.336 0.000 2.393 163 M HA 0.575 5.066 4.480 0.019 0.000 0.316 163 M C -0.990 175.043 176.300 -0.445 0.000 1.087 163 M CA -0.442 54.636 55.300 -0.372 0.000 0.937 163 M CB 1.989 34.437 32.600 -0.253 0.000 1.668 163 M HN 0.354 nan 8.290 nan 0.000 0.438 164 V N 3.421 122.992 119.914 -0.572 0.000 2.459 164 V HA 0.636 4.767 4.120 0.019 0.000 0.295 164 V C -0.950 174.784 176.094 -0.601 0.000 1.029 164 V CA -0.429 61.607 62.300 -0.441 0.000 0.874 164 V CB 1.524 33.133 31.823 -0.357 0.000 0.985 164 V HN 0.654 nan 8.190 nan 0.000 0.438 165 F N 0.401 120.343 119.950 -0.013 0.000 2.650 165 F HA 0.489 5.027 4.527 0.018 0.000 0.320 165 F C 0.517 176.338 175.800 0.035 0.000 1.091 165 F CA -0.996 57.014 58.000 0.018 0.000 0.962 165 F CB 1.186 40.198 39.000 0.021 0.000 1.363 165 F HN 0.349 nan 8.300 nan 0.000 0.482 166 E N 0.495 120.856 120.200 0.269 0.000 2.422 166 E HA 0.184 4.545 4.350 0.019 0.000 0.260 166 E C -0.823 175.882 176.600 0.176 0.000 1.108 166 E CA -0.131 56.378 56.400 0.182 0.000 0.943 166 E CB 1.138 30.922 29.700 0.139 0.000 0.961 166 E HN 0.246 nan 8.360 nan 0.000 0.443 167 V N 3.941 123.953 119.914 0.164 0.000 2.521 167 V HA 0.095 4.226 4.120 0.019 0.000 0.286 167 V C 0.547 176.704 176.094 0.104 0.000 1.034 167 V CA 0.340 62.728 62.300 0.146 0.000 1.045 167 V CB 0.189 32.115 31.823 0.170 0.000 0.974 167 V HN 0.422 nan 8.190 nan 0.000 0.480 168 L N 3.284 124.540 121.223 0.054 0.000 2.286 168 L HA 0.773 5.125 4.340 0.019 0.000 0.265 168 L C 0.986 177.834 176.870 -0.037 0.000 1.012 168 L CA -0.467 54.378 54.840 0.009 0.000 0.818 168 L CB 1.967 44.011 42.059 -0.026 0.000 1.337 168 L HN 0.751 nan 8.230 nan 0.000 0.438 169 G N -1.626 107.139 108.800 -0.058 0.000 2.543 169 G HA2 0.321 4.292 3.960 0.019 0.000 0.267 169 G HA3 0.321 4.292 3.960 0.019 0.000 0.267 169 G C -0.743 174.075 174.900 -0.136 0.000 1.406 169 G CA -0.401 44.635 45.100 -0.108 0.000 1.048 169 G HN 0.585 nan 8.290 nan 0.000 0.548 170 H N -0.666 118.377 119.070 -0.044 0.000 2.607 170 H HA 0.299 4.867 4.556 0.019 0.000 0.367 170 H C 0.811 176.133 175.328 -0.010 0.000 1.181 170 H CA -0.094 55.890 56.048 -0.106 0.000 1.402 170 H CB 0.424 30.097 29.762 -0.148 0.000 1.474 170 H HN 0.644 nan 8.280 nan 0.000 0.596 171 H N 0.374 119.539 119.070 0.158 0.000 2.544 171 H HA 0.130 4.697 4.556 0.019 0.000 0.365 171 H C 0.487 175.928 175.328 0.188 0.000 1.268 171 H CA -0.615 55.500 56.048 0.113 0.000 1.400 171 H CB 1.019 30.806 29.762 0.041 0.000 1.538 171 H HN 0.498 nan 8.280 nan 0.000 0.597 172 L N 0.767 122.212 121.223 0.370 0.000 2.291 172 L HA -0.140 4.211 4.340 0.019 0.000 0.214 172 L C 2.549 179.602 176.870 0.305 0.000 1.120 172 L CA 0.359 55.390 54.840 0.318 0.000 0.799 172 L CB -0.304 41.858 42.059 0.171 0.000 0.925 172 L HN 0.523 nan 8.230 nan 0.000 0.446 173 L N 0.795 122.217 121.223 0.332 0.000 2.046 173 L HA -0.225 4.127 4.340 0.019 0.000 0.208 173 L C 2.600 179.565 176.870 0.157 0.000 1.077 173 L CA 1.840 56.792 54.840 0.186 0.000 0.747 173 L CB -0.673 41.395 42.059 0.016 0.000 0.896 173 L HN 0.192 nan 8.230 nan 0.000 0.432 174 K N -1.287 119.256 120.400 0.238 0.000 2.074 174 K HA -0.271 4.061 4.320 0.019 0.000 0.209 174 K C 2.014 178.402 176.600 -0.354 0.000 1.048 174 K CA 2.409 58.593 56.287 -0.173 0.000 0.926 174 K CB -0.651 31.576 32.500 -0.455 0.000 0.713 174 K HN 0.458 nan 8.250 nan 0.000 0.444 175 W N 0.900 122.158 121.300 -0.070 0.000 2.436 175 W HA 0.062 4.734 4.660 0.020 0.000 0.284 175 W C 1.916 178.351 176.519 -0.140 0.000 1.225 175 W CA 0.353 57.632 57.345 -0.110 0.000 1.271 175 W CB -0.014 29.393 29.460 -0.088 0.000 1.114 175 W HN 0.028 nan 8.180 nan 0.000 0.559 176 I N -0.080 120.513 120.570 0.038 0.000 2.252 176 I HA -0.305 3.876 4.170 0.019 0.000 0.245 176 I C 2.050 177.930 176.117 -0.396 0.000 1.102 176 I CA 1.338 62.574 61.300 -0.106 0.000 1.385 176 I CB -0.521 37.433 38.000 -0.077 0.000 1.064 176 I HN -0.056 nan 8.210 nan 0.000 0.414 177 I N 0.442 120.732 120.570 -0.467 0.000 2.179 177 I HA -0.262 3.920 4.170 0.019 0.000 0.242 177 I C 2.466 178.341 176.117 -0.404 0.000 1.088 177 I CA 1.146 62.045 61.300 -0.669 0.000 1.357 177 I CB -0.421 37.352 38.000 -0.379 0.000 1.051 177 I HN 0.120 nan 8.210 nan 0.000 0.409 178 K N 0.821 121.042 120.400 -0.299 0.000 2.211 178 K HA -0.121 4.210 4.320 0.019 0.000 0.204 178 K C 2.054 178.593 176.600 -0.102 0.000 1.047 178 K CA 1.675 57.827 56.287 -0.225 0.000 0.935 178 K CB -0.426 31.869 32.500 -0.342 0.000 0.728 178 K HN 0.433 nan 8.250 nan 0.000 0.452 179 S N 0.695 116.347 115.700 -0.081 0.000 2.650 179 S HA -0.046 4.436 4.470 0.019 0.000 0.219 179 S C 0.483 175.055 174.600 -0.047 0.000 0.960 179 S CA 0.275 58.457 58.200 -0.030 0.000 0.925 179 S CB -0.416 62.780 63.200 -0.006 0.000 0.775 179 S HN 0.356 nan 8.310 nan 0.000 0.525 180 N N 0.957 119.597 118.700 -0.099 0.000 2.740 180 N HA -0.274 4.477 4.740 0.019 0.000 0.248 180 N C -0.712 174.874 175.510 0.127 0.000 1.062 180 N CA 0.839 53.894 53.050 0.008 0.000 0.704 180 N CB -2.635 35.881 38.487 0.048 0.000 0.968 180 N HN 0.617 nan 8.380 nan 0.000 0.547 181 Y N -2.982 117.315 120.300 -0.005 0.000 3.721 181 Y HA -0.318 4.243 4.550 0.019 0.000 0.218 181 Y C 1.268 177.170 175.900 0.004 0.000 1.188 181 Y CA 1.217 59.310 58.100 -0.011 0.000 1.607 181 Y CB -1.716 36.727 38.460 -0.029 0.000 1.496 181 Y HN 0.472 nan 8.280 nan 0.000 0.626 182 Q N -0.062 119.788 119.800 0.085 0.000 2.352 182 Q HA 0.387 4.738 4.340 0.019 0.000 0.212 182 Q C 1.550 177.574 176.000 0.039 0.000 0.888 182 Q CA 1.000 56.849 55.803 0.077 0.000 0.934 182 Q CB 0.954 29.725 28.738 0.055 0.000 1.093 182 Q HN 0.697 nan 8.270 nan 0.000 0.523 183 G N 0.816 109.624 108.800 0.013 0.000 2.712 183 G HA2 -0.149 3.823 3.960 0.019 0.000 0.683 183 G HA3 -0.149 3.823 3.960 0.019 0.000 0.683 183 G C -1.228 173.659 174.900 -0.022 0.000 1.320 183 G CA -0.837 44.258 45.100 -0.009 0.000 0.847 183 G HN 0.063 nan 8.290 nan 0.000 0.553 184 L N 1.143 122.344 121.223 -0.037 0.000 2.387 184 L HA 0.647 4.998 4.340 0.019 0.000 0.266 184 L C -1.708 175.093 176.870 -0.114 0.000 1.059 184 L CA -1.722 53.078 54.840 -0.067 0.000 0.801 184 L CB 0.957 42.974 42.059 -0.070 0.000 1.223 184 L HN 0.433 nan 8.230 nan 0.000 0.456 185 P HA 0.006 nan 4.420 nan 0.000 0.266 185 P C 0.580 177.751 177.300 -0.216 0.000 1.195 185 P CA -0.300 62.691 63.100 -0.181 0.000 0.768 185 P CB 0.511 32.110 31.700 -0.169 0.000 0.838 186 L N 6.944 127.997 121.223 -0.283 0.000 2.043 186 L HA -0.119 4.233 4.340 0.019 0.000 0.212 186 L C -0.675 176.000 176.870 -0.326 0.000 1.075 186 L CA 2.488 57.136 54.840 -0.320 0.000 0.752 186 L CB -2.002 39.811 42.059 -0.410 0.000 0.891 186 L HN 0.475 nan 8.230 nan 0.000 0.432 187 P HA -0.116 nan 4.420 nan 0.000 0.218 187 P C 1.897 179.043 177.300 -0.257 0.000 1.149 187 P CA 1.426 64.350 63.100 -0.293 0.000 0.817 187 P CB -0.198 31.362 31.700 -0.233 0.000 0.785 188 C N -0.614 118.556 119.300 -0.217 0.000 2.466 188 C HA -0.034 4.438 4.460 0.019 0.000 0.278 188 C C 2.999 177.892 174.990 -0.162 0.000 1.288 188 C CA 0.397 59.303 59.018 -0.186 0.000 1.722 188 C CB -1.483 26.148 27.740 -0.181 0.000 2.017 188 C HN 0.097 nan 8.230 nan 0.000 0.488 189 V N 1.311 121.134 119.914 -0.152 0.000 2.343 189 V HA -0.243 3.888 4.120 0.019 0.000 0.247 189 V C 2.422 178.464 176.094 -0.087 0.000 1.051 189 V CA 1.851 64.111 62.300 -0.067 0.000 1.036 189 V CB -0.634 31.182 31.823 -0.011 0.000 0.654 189 V HN 0.581 nan 8.190 nan 0.000 0.451 190 K N -0.116 120.099 120.400 -0.309 0.000 2.032 190 K HA -0.175 4.156 4.320 0.019 0.000 0.209 190 K C 2.296 178.749 176.600 -0.245 0.000 1.048 190 K CA 1.256 57.246 56.287 -0.495 0.000 0.927 190 K CB -0.215 31.799 32.500 -0.809 0.000 0.712 190 K HN 0.292 nan 8.250 nan 0.000 0.441 191 K N 0.850 121.129 120.400 -0.201 0.000 2.097 191 K HA -0.057 4.274 4.320 0.019 0.000 0.205 191 K C 2.128 178.686 176.600 -0.071 0.000 1.050 191 K CA 1.131 57.341 56.287 -0.129 0.000 0.938 191 K CB -0.295 32.127 32.500 -0.131 0.000 0.718 191 K HN 0.205 nan 8.250 nan 0.000 0.442 192 I N 1.036 121.570 120.570 -0.060 0.000 2.179 192 I HA -0.255 3.926 4.170 0.019 0.000 0.242 192 I C 2.092 178.231 176.117 0.036 0.000 1.088 192 I CA 0.871 62.160 61.300 -0.018 0.000 1.357 192 I CB -0.202 37.789 38.000 -0.015 0.000 1.051 192 I HN 0.010 nan 8.210 nan 0.000 0.409 193 I N 0.478 121.099 120.570 0.085 0.000 2.315 193 I HA -0.279 3.902 4.170 0.019 0.000 0.248 193 I C 2.545 178.758 176.117 0.160 0.000 1.117 193 I CA 1.452 62.858 61.300 0.177 0.000 1.404 193 I CB -1.233 36.970 38.000 0.337 0.000 1.071 193 I HN 0.435 nan 8.210 nan 0.000 0.419 194 Q N 0.918 120.774 119.800 0.093 0.000 2.061 194 Q HA -0.251 4.100 4.340 0.019 0.000 0.204 194 Q C 2.197 178.237 176.000 0.066 0.000 0.984 194 Q CA 1.852 57.705 55.803 0.083 0.000 0.846 194 Q CB 0.024 28.770 28.738 0.013 0.000 0.902 194 Q HN 0.536 nan 8.270 nan 0.000 0.421 195 Q N -0.591 119.229 119.800 0.033 0.000 2.119 195 Q HA -0.119 4.233 4.340 0.019 0.000 0.201 195 Q C 2.205 178.222 176.000 0.027 0.000 0.972 195 Q CA 1.540 57.355 55.803 0.020 0.000 0.847 195 Q CB 0.112 28.848 28.738 -0.003 0.000 0.903 195 Q HN 0.259 nan 8.270 nan 0.000 0.433 196 V N 1.129 121.065 119.914 0.038 0.000 2.343 196 V HA -0.263 3.869 4.120 0.019 0.000 0.247 196 V C 2.146 178.262 176.094 0.036 0.000 1.051 196 V CA 1.558 63.875 62.300 0.027 0.000 1.036 196 V CB -0.449 31.397 31.823 0.039 0.000 0.654 196 V HN 0.351 nan 8.190 nan 0.000 0.451 197 L N -0.718 120.554 121.223 0.082 0.000 2.131 197 L HA -0.230 4.121 4.340 0.019 0.000 0.210 197 L C 2.653 179.560 176.870 0.063 0.000 1.092 197 L CA 1.506 56.400 54.840 0.091 0.000 0.759 197 L CB -0.538 41.621 42.059 0.167 0.000 0.903 197 L HN 0.380 nan 8.230 nan 0.000 0.435 198 Q N -0.404 119.433 119.800 0.063 0.000 2.084 198 Q HA -0.157 4.194 4.340 0.019 0.000 0.202 198 Q C 2.327 178.362 176.000 0.059 0.000 0.978 198 Q CA 1.493 57.333 55.803 0.061 0.000 0.844 198 Q CB -0.392 28.373 28.738 0.044 0.000 0.898 198 Q HN 0.612 nan 8.270 nan 0.000 0.426 199 G N 0.740 109.561 108.800 0.034 0.000 2.418 199 G HA2 -0.218 3.753 3.960 0.019 0.000 0.217 199 G HA3 -0.218 3.753 3.960 0.019 0.000 0.217 199 G C 1.378 176.294 174.900 0.026 0.000 1.158 199 G CA 0.484 45.610 45.100 0.043 0.000 0.771 199 G HN 0.175 nan 8.290 nan 0.000 0.545 200 L N 0.174 121.351 121.223 -0.077 0.000 2.093 200 L HA -0.024 4.328 4.340 0.019 0.000 0.208 200 L C 2.518 179.162 176.870 -0.378 0.000 1.085 200 L CA 1.102 55.747 54.840 -0.326 0.000 0.755 200 L CB -0.307 41.557 42.059 -0.325 0.000 0.904 200 L HN 0.148 nan 8.230 nan 0.000 0.435 201 D N -0.455 119.892 120.400 -0.088 0.000 2.117 201 D HA -0.270 4.381 4.640 0.019 0.000 0.197 201 D C 2.024 178.368 176.300 0.073 0.000 0.987 201 D CA 1.289 55.305 54.000 0.026 0.000 0.829 201 D CB -0.039 40.814 40.800 0.089 0.000 0.961 201 D HN 0.327 nan 8.370 nan 0.000 0.460 202 Y N 0.661 120.955 120.300 -0.011 0.000 2.145 202 Y HA -0.130 4.430 4.550 0.017 0.000 0.286 202 Y C 2.211 178.136 175.900 0.042 0.000 1.145 202 Y CA 1.496 59.613 58.100 0.027 0.000 1.148 202 Y CB -0.259 38.217 38.460 0.026 0.000 0.981 202 Y HN -0.037 nan 8.280 nan 0.000 0.507 203 L N -0.733 120.501 121.223 0.018 0.000 2.012 203 L HA -0.290 4.062 4.340 0.019 0.000 0.210 203 L C 2.515 179.421 176.870 0.060 0.000 1.073 203 L CA 1.499 56.331 54.840 -0.013 0.000 0.748 203 L CB -0.839 41.248 42.059 0.046 0.000 0.891 203 L HN 0.338 nan 8.230 nan 0.000 0.431 204 H N -0.839 118.242 119.070 0.018 0.000 2.326 204 H HA -0.085 4.481 4.556 0.017 0.000 0.301 204 H C 2.393 177.726 175.328 0.009 0.000 1.081 204 H CA 1.851 57.914 56.048 0.026 0.000 1.334 204 H CB -0.692 29.100 29.762 0.049 0.000 1.385 204 H HN 0.243 nan 8.280 nan 0.000 0.504 205 T N 1.258 115.891 114.554 0.132 0.000 2.894 205 T HA -0.009 4.353 4.350 0.019 0.000 0.258 205 T C 1.875 176.575 174.700 -0.000 0.000 1.043 205 T CA 0.756 62.897 62.100 0.069 0.000 1.141 205 T CB 0.367 69.281 68.868 0.076 0.000 0.873 205 T HN 0.165 nan 8.240 nan 0.000 0.449 206 K N 0.673 120.998 120.400 -0.125 0.000 2.202 206 K HA 0.205 4.536 4.320 0.019 0.000 0.201 206 K C 2.274 178.772 176.600 -0.170 0.000 1.051 206 K CA 0.535 56.702 56.287 -0.200 0.000 0.977 206 K CB -0.473 31.768 32.500 -0.432 0.000 0.792 206 K HN 0.348 nan 8.250 nan 0.000 0.469 207 C N 0.592 119.768 119.300 -0.207 0.000 2.590 207 C HA 0.247 4.719 4.460 0.019 0.000 0.272 207 C C 0.375 175.457 174.990 0.153 0.000 1.338 207 C CA -0.529 58.477 59.018 -0.019 0.000 1.746 207 C CB -0.239 27.469 27.740 -0.054 0.000 2.020 207 C HN 0.429 nan 8.230 nan 0.000 0.531 208 R N 0.138 120.711 120.500 0.123 0.000 3.332 208 R HA -0.137 4.214 4.340 0.019 0.000 0.263 208 R C -0.734 175.685 176.300 0.199 0.000 1.053 208 R CA 0.534 56.735 56.100 0.169 0.000 0.705 208 R CB -2.550 27.890 30.300 0.233 0.000 1.166 208 R HN 0.557 nan 8.270 nan 0.000 0.427 209 I N 0.894 121.542 120.570 0.130 0.000 2.530 209 I HA 0.450 4.631 4.170 0.019 0.000 0.297 209 I C 0.786 176.973 176.117 0.117 0.000 1.011 209 I CA -1.032 60.283 61.300 0.024 0.000 1.107 209 I CB 1.768 39.705 38.000 -0.104 0.000 1.285 209 I HN -0.029 nan 8.210 nan 0.000 0.436 210 I N 4.790 125.394 120.570 0.056 0.000 2.378 210 I HA 0.183 4.365 4.170 0.019 0.000 0.291 210 I C 1.122 177.292 176.117 0.088 0.000 0.992 210 I CA -0.513 60.859 61.300 0.119 0.000 1.154 210 I CB 1.505 39.550 38.000 0.074 0.000 1.315 210 I HN 0.680 nan 8.210 nan 0.000 0.448 211 H N 5.130 124.246 119.070 0.078 0.000 2.363 211 H HA -0.156 4.412 4.556 0.019 0.000 0.301 211 H C 1.651 176.971 175.328 -0.014 0.000 1.074 211 H CA 2.459 58.518 56.048 0.018 0.000 1.354 211 H CB 0.600 30.380 29.762 0.030 0.000 1.397 211 H HN 0.928 nan 8.280 nan 0.000 0.516 212 T N -1.879 112.756 114.554 0.136 0.000 7.578 212 T HA -0.262 4.099 4.350 0.019 0.000 0.299 212 T C 0.246 174.998 174.700 0.088 0.000 2.097 212 T CA 1.845 63.950 62.100 0.008 0.000 3.248 212 T CB -1.961 66.821 68.868 -0.143 0.000 2.014 212 T HN 0.483 nan 8.240 nan 0.000 1.198 213 D N 0.244 120.849 120.400 0.341 0.000 2.992 213 D HA 0.371 5.022 4.640 0.019 0.000 0.372 213 D C -0.106 176.282 176.300 0.147 0.000 1.374 213 D CA -0.639 53.491 54.000 0.216 0.000 0.769 213 D CB -0.097 40.775 40.800 0.119 0.000 1.215 213 D HN 0.575 nan 8.370 nan 0.000 0.473 214 I N 2.365 122.943 120.570 0.013 0.000 2.533 214 I HA 0.197 4.379 4.170 0.019 0.000 0.284 214 I C 0.637 176.581 176.117 -0.288 0.000 1.109 214 I CA 0.446 61.622 61.300 -0.207 0.000 1.412 214 I CB 0.118 38.040 38.000 -0.130 0.000 1.396 214 I HN 0.260 nan 8.210 nan 0.000 0.543 215 K N 5.741 125.923 120.400 -0.364 0.000 2.685 215 K HA 0.396 4.727 4.320 0.019 0.000 0.290 215 K C -2.965 173.472 176.600 -0.271 0.000 1.018 215 K CA -1.171 54.745 56.287 -0.619 0.000 0.860 215 K CB 0.992 32.861 32.500 -1.052 0.000 1.498 215 K HN -0.072 nan 8.250 nan 0.000 0.390 216 P HA -0.251 nan 4.420 nan 0.000 0.216 216 P C 0.877 178.135 177.300 -0.070 0.000 1.154 216 P CA 1.549 64.634 63.100 -0.025 0.000 0.865 216 P CB 0.178 31.919 31.700 0.069 0.000 0.789 217 E N -1.063 119.023 120.200 -0.190 0.000 2.338 217 E HA -0.146 4.215 4.350 0.019 0.000 0.197 217 E C 0.797 177.282 176.600 -0.191 0.000 1.007 217 E CA 0.668 56.829 56.400 -0.400 0.000 0.849 217 E CB -0.272 29.183 29.700 -0.408 0.000 0.774 217 E HN 0.142 nan 8.360 nan 0.000 0.506 218 N N 0.136 118.768 118.700 -0.113 0.000 2.235 218 N HA 0.089 4.840 4.740 0.019 0.000 0.209 218 N C -0.799 174.684 175.510 -0.044 0.000 1.122 218 N CA 0.161 53.179 53.050 -0.054 0.000 0.845 218 N CB 0.751 39.220 38.487 -0.031 0.000 1.004 218 N HN 0.086 nan 8.380 nan 0.000 0.499 219 I N 1.843 122.403 120.570 -0.016 0.000 2.382 219 I HA 0.340 4.521 4.170 0.019 0.000 0.286 219 I C -0.070 176.081 176.117 0.057 0.000 1.002 219 I CA -0.560 60.739 61.300 -0.000 0.000 1.135 219 I CB 1.280 39.279 38.000 -0.001 0.000 1.288 219 I HN -0.224 nan 8.210 nan 0.000 0.448 220 L N 6.203 127.447 121.223 0.035 0.000 2.309 220 L HA 0.533 4.884 4.340 0.019 0.000 0.282 220 L C -0.127 176.760 176.870 0.029 0.000 1.036 220 L CA -0.770 54.099 54.840 0.049 0.000 0.806 220 L CB 1.935 43.999 42.059 0.009 0.000 1.220 220 L HN 0.329 nan 8.230 nan 0.000 0.429 221 L N 1.807 123.058 121.223 0.047 0.000 2.326 221 L HA 0.288 4.640 4.340 0.019 0.000 0.278 221 L C 0.452 177.318 176.870 -0.006 0.000 1.092 221 L CA 0.003 54.845 54.840 0.004 0.000 0.810 221 L CB 1.612 43.668 42.059 -0.005 0.000 1.153 221 L HN 0.676 nan 8.230 nan 0.000 0.439 222 S N 1.670 117.357 115.700 -0.022 0.000 2.614 222 S HA 0.486 4.967 4.470 0.019 0.000 0.265 222 S C -0.263 174.317 174.600 -0.033 0.000 1.303 222 S CA -0.774 57.417 58.200 -0.015 0.000 1.000 222 S CB 1.672 64.868 63.200 -0.006 0.000 0.935 222 S HN 0.437 nan 8.310 nan 0.000 0.551 223 V N -0.145 119.759 119.914 -0.017 0.000 3.046 223 V HA 0.734 4.866 4.120 0.019 0.000 0.316 223 V C -0.607 175.521 176.094 0.057 0.000 1.104 223 V CA -1.442 60.835 62.300 -0.038 0.000 1.006 223 V CB 1.591 33.358 31.823 -0.093 0.000 1.058 223 V HN 0.917 nan 8.190 nan 0.000 0.440 224 N N 0.083 118.838 118.700 0.093 0.000 2.482 224 N HA 0.354 5.106 4.740 0.019 0.000 0.279 224 N C 0.363 175.940 175.510 0.113 0.000 1.182 224 N CA -0.591 52.517 53.050 0.097 0.000 0.969 224 N CB 0.809 39.350 38.487 0.089 0.000 1.201 224 N HN 0.738 nan 8.380 nan 0.000 0.523 225 E N -0.470 119.774 120.200 0.074 0.000 2.204 225 E HA -0.229 4.132 4.350 0.019 0.000 0.195 225 E C 1.149 177.724 176.600 -0.041 0.000 0.990 225 E CA 1.027 57.466 56.400 0.065 0.000 0.821 225 E CB -0.099 29.651 29.700 0.085 0.000 0.750 225 E HN 0.627 nan 8.360 nan 0.000 0.477 226 Q N -0.443 119.271 119.800 -0.143 0.000 2.119 226 Q HA -0.185 4.167 4.340 0.019 0.000 0.201 226 Q C 1.829 177.432 176.000 -0.661 0.000 0.972 226 Q CA 1.281 56.792 55.803 -0.487 0.000 0.847 226 Q CB -0.132 28.207 28.738 -0.665 0.000 0.903 226 Q HN 0.411 nan 8.270 nan 0.000 0.433 227 Y N 0.854 120.918 120.300 -0.393 0.000 2.163 227 Y HA -0.181 4.380 4.550 0.019 0.000 0.288 227 Y C 1.784 177.597 175.900 -0.145 0.000 1.136 227 Y CA 1.348 59.346 58.100 -0.170 0.000 1.147 227 Y CB -0.032 38.449 38.460 0.035 0.000 0.987 227 Y HN -0.016 nan 8.280 nan 0.000 0.509 228 I N 0.125 120.568 120.570 -0.211 0.000 2.142 228 I HA -0.320 3.861 4.170 0.019 0.000 0.240 228 I C 2.414 178.237 176.117 -0.490 0.000 1.078 228 I CA 1.170 62.268 61.300 -0.337 0.000 1.343 228 I CB -0.524 37.428 38.000 -0.080 0.000 1.046 228 I HN 0.146 nan 8.210 nan 0.000 0.405 229 R N 0.713 121.022 120.500 -0.317 0.000 2.117 229 R HA -0.216 4.135 4.340 0.019 0.000 0.243 229 R C 2.305 178.441 176.300 -0.275 0.000 1.143 229 R CA 1.409 57.362 56.100 -0.244 0.000 0.968 229 R CB -0.930 29.306 30.300 -0.106 0.000 0.863 229 R HN 0.284 nan 8.270 nan 0.000 0.444 230 R N 1.085 121.397 120.500 -0.313 0.000 2.075 230 R HA 0.031 4.382 4.340 0.019 0.000 0.232 230 R C 2.328 178.480 176.300 -0.248 0.000 1.126 230 R CA 1.119 57.088 56.100 -0.218 0.000 0.963 230 R CB -0.749 29.470 30.300 -0.135 0.000 0.858 230 R HN 0.212 nan 8.270 nan 0.000 0.435 231 L N -0.199 120.783 121.223 -0.402 0.000 2.012 231 L HA -0.151 4.200 4.340 0.019 0.000 0.210 231 L C 2.416 179.128 176.870 -0.262 0.000 1.073 231 L CA 1.562 56.191 54.840 -0.352 0.000 0.748 231 L CB -0.642 41.142 42.059 -0.457 0.000 0.891 231 L HN 0.360 nan 8.230 nan 0.000 0.431 232 A N -0.215 122.386 122.820 -0.365 0.000 1.855 232 A HA -0.163 4.169 4.320 0.019 0.000 0.215 232 A C 2.497 180.011 177.584 -0.116 0.000 1.191 232 A CA 1.673 53.548 52.037 -0.270 0.000 0.613 232 A CB -0.803 17.905 19.000 -0.486 0.000 0.829 232 A HN 0.410 nan 8.150 nan 0.000 0.442 233 A N -0.382 122.369 122.820 -0.115 0.000 1.940 233 A HA -0.191 4.140 4.320 0.019 0.000 0.219 233 A C 1.893 179.450 177.584 -0.045 0.000 1.176 233 A CA 1.738 53.741 52.037 -0.056 0.000 0.631 233 A CB -0.537 18.434 19.000 -0.049 0.000 0.814 233 A HN 0.648 nan 8.150 nan 0.000 0.446 234 E N -0.718 119.444 120.200 -0.063 0.000 2.268 234 E HA -0.024 4.337 4.350 0.019 0.000 0.195 234 E C 2.089 178.673 176.600 -0.027 0.000 0.995 234 E CA 0.692 57.068 56.400 -0.040 0.000 0.836 234 E CB -0.135 29.537 29.700 -0.047 0.000 0.763 234 E HN 0.658 nan 8.360 nan 0.000 0.491 235 A N 0.434 123.235 122.820 -0.032 0.000 1.943 235 A HA 0.050 4.382 4.320 0.019 0.000 0.213 235 A C 1.558 179.140 177.584 -0.004 0.000 1.181 235 A CA 0.573 52.603 52.037 -0.011 0.000 0.653 235 A CB 0.162 19.161 19.000 -0.002 0.000 0.833 235 A HN 0.072 nan 8.150 nan 0.000 0.451 476 G N 1.005 109.914 108.800 0.182 0.000 4.398 476 G HA2 0.059 4.030 3.960 0.019 0.000 0.224 476 G HA3 0.059 4.030 3.960 0.019 0.000 0.224 476 G C -0.152 174.923 174.900 0.293 0.000 0.991 476 G CA 0.150 45.451 45.100 0.334 0.000 1.262 476 G HN 0.869 nan 8.290 nan 0.000 0.704 477 N N 0.594 119.368 118.700 0.123 0.000 2.375 477 N HA 0.130 4.881 4.740 0.019 0.000 0.220 477 N C 0.402 175.886 175.510 -0.044 0.000 1.170 477 N CA -0.234 52.826 53.050 0.015 0.000 0.833 477 N CB 0.177 38.634 38.487 -0.049 0.000 1.069 477 N HN 0.223 nan 8.380 nan 0.000 0.479 478 F N 0.987 121.026 119.950 0.149 0.000 2.797 478 F HA 0.280 4.818 4.527 0.019 0.000 0.302 478 F C 0.952 176.800 175.800 0.080 0.000 1.130 478 F CA -0.138 57.943 58.000 0.135 0.000 1.387 478 F CB 0.216 39.344 39.000 0.214 0.000 1.107 478 F HN -0.030 nan 8.300 nan 0.000 0.577 479 L N 0.409 121.740 121.223 0.181 0.000 2.371 479 L HA 0.213 4.564 4.340 0.019 0.000 0.272 479 L C 0.243 177.112 176.870 -0.002 0.000 1.124 479 L CA -0.650 54.210 54.840 0.033 0.000 0.816 479 L CB 1.157 43.222 42.059 0.009 0.000 1.129 479 L HN -0.307 nan 8.230 nan 0.000 0.448 480 V N 4.282 124.158 119.914 -0.063 0.000 2.555 480 V HA 0.104 4.235 4.120 0.019 0.000 0.286 480 V C 0.263 176.201 176.094 -0.260 0.000 1.044 480 V CA -0.380 61.846 62.300 -0.124 0.000 1.026 480 V CB 1.208 32.955 31.823 -0.127 0.000 0.981 480 V HN 0.780 nan 8.190 nan 0.000 0.480 481 N N 8.866 127.406 118.700 -0.267 0.000 2.401 481 N HA 0.313 5.064 4.740 0.019 0.000 0.255 481 N C -1.605 173.578 175.510 -0.545 0.000 1.110 481 N CA -1.758 51.019 53.050 -0.454 0.000 0.949 481 N CB 1.785 40.150 38.487 -0.203 0.000 1.110 481 N HN 0.523 nan 8.380 nan 0.000 0.490 482 P HA -0.036 nan 4.420 nan 0.000 0.237 482 P C 1.088 178.151 177.300 -0.394 0.000 1.178 482 P CA 0.613 63.344 63.100 -0.614 0.000 0.766 482 P CB 0.452 31.685 31.700 -0.778 0.000 0.876 483 L N -0.743 120.275 121.223 -0.341 0.000 2.554 483 L HA 0.102 4.453 4.340 0.019 0.000 0.226 483 L C 1.080 177.873 176.870 -0.128 0.000 1.137 483 L CA 0.328 55.082 54.840 -0.144 0.000 0.863 483 L CB -0.447 41.608 42.059 -0.007 0.000 0.985 483 L HN -0.025 nan 8.230 nan 0.000 0.451 484 E N 1.371 121.476 120.200 -0.159 0.000 2.081 484 E HA 0.174 4.536 4.350 0.019 0.000 0.276 484 E C -1.661 174.855 176.600 -0.140 0.000 0.950 484 E CA -2.595 53.728 56.400 -0.128 0.000 0.776 484 E CB 1.147 30.777 29.700 -0.116 0.000 1.094 484 E HN -0.167 nan 8.360 nan 0.000 0.402 485 P HA -0.222 nan 4.420 nan 0.000 0.218 485 P C 0.316 177.539 177.300 -0.128 0.000 1.146 485 P CA 1.298 64.315 63.100 -0.138 0.000 0.813 485 P CB 0.305 31.925 31.700 -0.133 0.000 0.778 486 K N -0.706 119.628 120.400 -0.111 0.000 2.362 486 K HA -0.046 4.286 4.320 0.019 0.000 0.200 486 K C 1.372 177.910 176.600 -0.103 0.000 1.046 486 K CA 0.722 56.950 56.287 -0.098 0.000 0.952 486 K CB -0.339 32.112 32.500 -0.082 0.000 0.753 486 K HN 0.124 nan 8.250 nan 0.000 0.466 487 N N 0.497 119.125 118.700 -0.122 0.000 2.336 487 N HA 0.054 4.805 4.740 0.019 0.000 0.189 487 N C 1.211 176.637 175.510 -0.139 0.000 1.113 487 N CA 0.307 53.279 53.050 -0.129 0.000 0.858 487 N CB 0.358 38.752 38.487 -0.155 0.000 0.970 487 N HN 0.118 nan 8.380 nan 0.000 0.471 488 A N 1.470 124.204 122.820 -0.143 0.000 1.892 488 A HA -0.173 4.158 4.320 0.019 0.000 0.218 488 A C 1.888 179.395 177.584 -0.129 0.000 1.188 488 A CA 1.337 53.284 52.037 -0.150 0.000 0.631 488 A CB -0.234 18.669 19.000 -0.161 0.000 0.822 488 A HN 0.117 nan 8.150 nan 0.000 0.447 489 E N -0.228 119.905 120.200 -0.111 0.000 2.418 489 E HA -0.073 4.288 4.350 0.019 0.000 0.197 489 E C 1.525 178.077 176.600 -0.079 0.000 1.026 489 E CA 0.807 57.151 56.400 -0.092 0.000 0.862 489 E CB -0.105 29.547 29.700 -0.079 0.000 0.799 489 E HN 0.702 nan 8.360 nan 0.000 0.518 490 K N -0.130 120.218 120.400 -0.086 0.000 2.352 490 K HA 0.073 4.405 4.320 0.019 0.000 0.194 490 K C 0.298 176.847 176.600 -0.083 0.000 1.038 490 K CA -0.292 55.950 56.287 -0.075 0.000 1.023 490 K CB 0.407 32.863 32.500 -0.073 0.000 0.840 490 K HN -0.061 nan 8.250 nan 0.000 0.519 491 L N 2.220 123.379 121.223 -0.106 0.000 2.490 491 L HA 0.024 4.375 4.340 0.019 0.000 0.274 491 L C -0.290 176.531 176.870 -0.082 0.000 1.201 491 L CA 1.031 55.803 54.840 -0.115 0.000 0.869 491 L CB 0.156 42.131 42.059 -0.141 0.000 1.123 491 L HN -0.052 nan 8.230 nan 0.000 0.484 492 K N 2.966 123.323 120.400 -0.071 0.000 2.507 492 K HA 0.686 5.017 4.320 0.019 0.000 0.252 492 K C -1.148 175.428 176.600 -0.041 0.000 0.943 492 K CA -0.634 55.625 56.287 -0.047 0.000 0.808 492 K CB 2.313 34.793 32.500 -0.033 0.000 1.142 492 K HN 0.403 nan 8.250 nan 0.000 0.426 493 V N -0.978 118.916 119.914 -0.033 0.000 3.074 493 V HA 0.668 4.799 4.120 0.019 0.000 0.314 493 V C -0.981 175.103 176.094 -0.016 0.000 1.117 493 V CA -0.968 61.318 62.300 -0.022 0.000 1.014 493 V CB 2.028 33.840 31.823 -0.020 0.000 1.057 493 V HN 0.650 nan 8.190 nan 0.000 0.438 494 K N 1.885 122.277 120.400 -0.013 0.000 2.502 494 K HA 0.634 4.965 4.320 0.019 0.000 0.257 494 K C -1.359 175.230 176.600 -0.019 0.000 0.938 494 K CA -0.741 55.537 56.287 -0.014 0.000 0.819 494 K CB 2.844 35.338 32.500 -0.011 0.000 1.333 494 K HN 0.690 nan 8.250 nan 0.000 0.434 495 I N 2.507 123.065 120.570 -0.020 0.000 2.471 495 I HA 0.193 4.375 4.170 0.019 0.000 0.286 495 I C 0.291 176.411 176.117 0.004 0.000 1.079 495 I CA 0.140 61.417 61.300 -0.039 0.000 1.398 495 I CB 1.007 38.978 38.000 -0.048 0.000 1.403 495 I HN 0.693 nan 8.210 nan 0.000 0.530 496 A N 3.897 126.723 122.820 0.010 0.000 2.464 496 A HA 0.587 4.918 4.320 0.019 0.000 0.268 496 A C -0.483 177.161 177.584 0.101 0.000 1.244 496 A CA -0.590 51.448 52.037 0.003 0.000 0.871 496 A CB 0.542 19.500 19.000 -0.069 0.000 1.400 496 A HN 0.791 nan 8.150 nan 0.000 0.455 497 D N -1.578 118.818 120.400 -0.007 0.000 2.927 497 D HA -0.120 4.532 4.640 0.019 0.000 0.236 497 D C -0.277 175.991 176.300 -0.052 0.000 1.163 497 D CA 0.337 54.329 54.000 -0.013 0.000 0.801 497 D CB -1.110 39.698 40.800 0.013 0.000 0.975 497 D HN 0.296 nan 8.370 nan 0.000 0.413 498 L N 0.360 121.529 121.223 -0.090 0.000 2.645 498 L HA 0.258 4.609 4.340 0.019 0.000 0.234 498 L C 2.347 179.095 176.870 -0.204 0.000 1.165 498 L CA 0.853 55.564 54.840 -0.216 0.000 0.944 498 L CB 0.031 42.026 42.059 -0.107 0.000 1.149 498 L HN 0.517 nan 8.230 nan 0.000 0.446 499 G N -0.424 108.275 108.800 -0.169 0.000 2.498 499 G HA2 -0.257 3.715 3.960 0.019 0.000 0.219 499 G HA3 -0.257 3.715 3.960 0.019 0.000 0.219 499 G C 1.215 175.995 174.900 -0.200 0.000 1.119 499 G CA 0.582 45.577 45.100 -0.175 0.000 0.766 499 G HN 0.503 nan 8.290 nan 0.000 0.552 500 N N -0.382 118.193 118.700 -0.209 0.000 2.187 500 N HA 0.433 5.184 4.740 0.019 0.000 0.212 500 N C 0.690 176.114 175.510 -0.144 0.000 1.152 500 N CA -0.127 52.827 53.050 -0.159 0.000 0.872 500 N CB 0.908 39.315 38.487 -0.134 0.000 1.025 500 N HN 0.304 nan 8.380 nan 0.000 0.514 501 A N 0.566 123.258 122.820 -0.213 0.000 2.346 501 A HA 0.568 4.900 4.320 0.019 0.000 0.252 501 A C 0.536 178.109 177.584 -0.018 0.000 1.089 501 A CA -0.397 51.524 52.037 -0.193 0.000 0.797 501 A CB 0.083 18.912 19.000 -0.284 0.000 1.047 501 A HN 0.453 nan 8.150 nan 0.000 0.494 502 C N -2.388 116.858 119.300 -0.090 0.000 3.335 502 C HA 0.906 5.378 4.460 0.019 0.000 0.356 502 C C -1.399 173.408 174.990 -0.304 0.000 1.570 502 C CA -1.389 57.554 59.018 -0.125 0.000 1.271 502 C CB -0.124 27.631 27.740 0.026 0.000 1.873 502 C HN 0.870 nan 8.230 nan 0.000 0.439 503 W N 0.271 121.561 121.300 -0.017 0.000 2.512 503 W HA 0.600 5.271 4.660 0.017 0.000 0.335 503 W C 1.063 177.587 176.519 0.008 0.000 1.088 503 W CA -0.680 56.670 57.345 0.009 0.000 1.236 503 W CB 0.813 30.269 29.460 -0.007 0.000 1.307 503 W HN 0.595 nan 8.180 nan 0.000 0.567 504 V N 1.351 121.349 119.914 0.141 0.000 2.392 504 V HA -0.312 3.819 4.120 0.019 0.000 0.249 504 V C 1.236 177.184 176.094 -0.243 0.000 1.059 504 V CA 1.940 64.187 62.300 -0.089 0.000 1.051 504 V CB -0.943 30.679 31.823 -0.334 0.000 0.658 504 V HN 0.645 nan 8.190 nan 0.000 0.455 505 H N -0.804 118.322 119.070 0.092 0.000 2.524 505 H HA 0.331 4.897 4.556 0.018 0.000 0.280 505 H C 0.719 176.002 175.328 -0.075 0.000 1.018 505 H CA 0.136 56.162 56.048 -0.036 0.000 1.165 505 H CB 0.137 29.871 29.762 -0.047 0.000 1.411 505 H HN 0.281 nan 8.280 nan 0.000 0.569 506 K N 1.131 121.574 120.400 0.070 0.000 2.793 506 K HA 0.111 4.443 4.320 0.019 0.000 0.269 506 K C -1.483 175.105 176.600 -0.020 0.000 1.124 506 K CA -0.633 55.642 56.287 -0.020 0.000 1.074 506 K CB 0.293 32.760 32.500 -0.055 0.000 1.322 506 K HN 0.158 nan 8.250 nan 0.000 0.532 507 H N 1.947 120.910 119.070 -0.178 0.000 2.615 507 H HA 0.176 4.743 4.556 0.018 0.000 0.363 507 H C 0.552 175.764 175.328 -0.194 0.000 1.148 507 H CA -0.270 55.696 56.048 -0.138 0.000 1.401 507 H CB 0.478 30.195 29.762 -0.076 0.000 1.461 507 H HN 0.431 nan 8.280 nan 0.000 0.588 508 F N -0.782 119.322 119.950 0.256 0.000 2.622 508 F HA 0.128 4.667 4.527 0.019 0.000 0.288 508 F C 1.207 177.102 175.800 0.159 0.000 1.120 508 F CA 0.559 58.665 58.000 0.176 0.000 1.423 508 F CB 0.811 39.885 39.000 0.123 0.000 1.127 508 F HN 0.444 nan 8.300 nan 0.000 0.588 509 T N -1.563 113.198 114.554 0.344 0.000 2.830 509 T HA 0.212 4.574 4.350 0.019 0.000 0.322 509 T C 0.226 175.098 174.700 0.287 0.000 1.501 509 T CA -0.438 61.817 62.100 0.258 0.000 1.036 509 T CB 1.262 70.245 68.868 0.193 0.000 1.379 509 T HN 0.120 nan 8.240 nan 0.000 0.493 510 E N 0.728 121.082 120.200 0.256 0.000 2.299 510 E HA 0.008 4.369 4.350 0.019 0.000 0.193 510 E C -0.088 176.635 176.600 0.205 0.000 0.998 510 E CA 0.166 56.758 56.400 0.319 0.000 0.851 510 E CB 0.196 30.056 29.700 0.267 0.000 0.795 510 E HN 0.480 nan 8.360 nan 0.000 0.492 511 D N 1.678 122.153 120.400 0.124 0.000 2.470 511 D HA 0.087 4.738 4.640 0.019 0.000 0.226 511 D C -0.397 175.897 176.300 -0.011 0.000 1.196 511 D CA -0.043 53.986 54.000 0.047 0.000 0.979 511 D CB -0.324 40.502 40.800 0.043 0.000 1.059 511 D HN 0.141 nan 8.370 nan 0.000 0.515 512 I N -1.504 119.009 120.570 -0.094 0.000 3.067 512 I HA 0.557 4.738 4.170 0.019 0.000 0.312 512 I C -0.753 175.293 176.117 -0.119 0.000 1.073 512 I CA -0.952 60.253 61.300 -0.159 0.000 1.016 512 I CB 1.417 39.180 38.000 -0.394 0.000 1.227 512 I HN 0.155 nan 8.210 nan 0.000 0.456 513 Q N 0.492 120.247 119.800 -0.075 0.000 3.236 513 Q HA -0.094 4.258 4.340 0.019 0.000 0.025 513 Q C -0.847 175.198 176.000 0.076 0.000 1.711 513 Q CA 0.440 56.253 55.803 0.016 0.000 0.240 513 Q CB -0.804 27.943 28.738 0.016 0.000 0.585 513 Q HN 0.875 nan 8.270 nan 0.000 0.322 514 T N 1.414 116.063 114.554 0.158 0.000 2.919 514 T HA 0.104 4.465 4.350 0.019 0.000 0.302 514 T C 1.273 176.108 174.700 0.225 0.000 1.031 514 T CA 0.120 62.341 62.100 0.202 0.000 1.127 514 T CB 0.993 70.023 68.868 0.270 0.000 0.952 514 T HN 0.584 nan 8.240 nan 0.000 0.540 515 R N 2.444 123.007 120.500 0.105 0.000 2.196 515 R HA -0.267 4.084 4.340 0.019 0.000 0.244 515 R C 2.096 178.387 176.300 -0.015 0.000 1.121 515 R CA 2.251 58.371 56.100 0.034 0.000 0.930 515 R CB -0.499 29.774 30.300 -0.046 0.000 0.890 515 R HN 0.597 nan 8.270 nan 0.000 0.435 516 Q N -1.524 118.116 119.800 -0.267 0.000 2.364 516 Q HA -0.096 4.255 4.340 0.019 0.000 0.209 516 Q C 0.940 176.699 176.000 -0.403 0.000 0.977 516 Q CA 1.425 56.903 55.803 -0.542 0.000 0.885 516 Q CB 0.049 28.109 28.738 -1.131 0.000 0.941 516 Q HN 0.603 nan 8.270 nan 0.000 0.464 517 Y N -1.028 119.400 120.300 0.213 0.000 2.507 517 Y HA 0.265 4.826 4.550 0.019 0.000 0.254 517 Y C 0.369 176.471 175.900 0.337 0.000 1.171 517 Y CA -0.631 57.658 58.100 0.314 0.000 1.238 517 Y CB 0.301 38.886 38.460 0.210 0.000 1.148 517 Y HN -0.135 nan 8.280 nan 0.000 0.525 518 R N 2.223 122.903 120.500 0.301 0.000 2.347 518 R HA 0.218 4.570 4.340 0.019 0.000 0.304 518 R C 0.295 176.417 176.300 -0.297 0.000 1.072 518 R CA -0.010 56.114 56.100 0.040 0.000 0.980 518 R CB 0.488 30.792 30.300 0.007 0.000 0.986 518 R HN 0.256 nan 8.270 nan 0.000 0.448 519 S N 3.805 119.145 115.700 -0.600 0.000 2.603 519 S HA 0.016 4.497 4.470 0.019 0.000 0.268 519 S C 1.202 175.176 174.600 -1.043 0.000 1.317 519 S CA -0.905 56.462 58.200 -1.389 0.000 1.012 519 S CB 1.231 63.871 63.200 -0.934 0.000 0.926 519 S HN 0.695 nan 8.310 nan 0.000 0.539 520 L N 1.567 122.015 121.223 -1.291 0.000 2.043 520 L HA -0.157 4.195 4.340 0.019 0.000 0.212 520 L C 2.726 179.352 176.870 -0.406 0.000 1.075 520 L CA 2.332 56.736 54.840 -0.728 0.000 0.752 520 L CB -1.163 40.544 42.059 -0.588 0.000 0.891 520 L HN 0.956 nan 8.230 nan 0.000 0.432 521 E N -0.959 119.032 120.200 -0.349 0.000 2.153 521 E HA -0.173 4.188 4.350 0.019 0.000 0.194 521 E C 2.019 178.574 176.600 -0.076 0.000 0.988 521 E CA 1.799 58.107 56.400 -0.153 0.000 0.811 521 E CB -0.985 28.659 29.700 -0.094 0.000 0.746 521 E HN 0.440 nan 8.360 nan 0.000 0.466 522 V N 1.745 121.573 119.914 -0.144 0.000 2.453 522 V HA -0.180 3.951 4.120 0.019 0.000 0.247 522 V C 2.640 178.721 176.094 -0.022 0.000 1.048 522 V CA 1.170 63.435 62.300 -0.057 0.000 1.049 522 V CB -0.506 31.221 31.823 -0.159 0.000 0.672 522 V HN 0.168 nan 8.190 nan 0.000 0.457 523 L N 0.278 121.410 121.223 -0.152 0.000 2.046 523 L HA -0.148 4.204 4.340 0.019 0.000 0.208 523 L C 2.300 179.239 176.870 0.116 0.000 1.077 523 L CA 2.087 56.848 54.840 -0.133 0.000 0.747 523 L CB -0.538 41.292 42.059 -0.382 0.000 0.896 523 L HN 0.439 nan 8.230 nan 0.000 0.432 524 I N -3.355 117.296 120.570 0.134 0.000 3.728 524 I HA 0.327 4.509 4.170 0.019 0.000 0.307 524 I C 1.163 177.442 176.117 0.271 0.000 1.276 524 I CA 0.484 61.979 61.300 0.326 0.000 1.285 524 I CB -0.203 37.955 38.000 0.263 0.000 1.038 524 I HN 0.229 nan 8.210 nan 0.000 0.445 525 G N 2.500 111.429 108.800 0.215 0.000 2.256 525 G HA2 -0.279 3.692 3.960 0.019 0.000 0.272 525 G HA3 -0.279 3.692 3.960 0.019 0.000 0.272 525 G C 0.617 175.486 174.900 -0.053 0.000 1.076 525 G CA 0.522 45.658 45.100 0.059 0.000 0.882 525 G HN 0.691 nan 8.290 nan 0.000 0.497 526 S N -0.762 114.933 115.700 -0.008 0.000 2.575 526 S HA 0.544 5.026 4.470 0.019 0.000 0.215 526 S C 1.389 175.971 174.600 -0.029 0.000 0.966 526 S CA 0.652 58.830 58.200 -0.036 0.000 0.911 526 S CB 0.764 63.942 63.200 -0.037 0.000 0.780 526 S HN 2.422 nan 8.310 nan 0.000 0.514 527 G N 1.123 109.928 108.800 0.007 0.000 2.907 527 G HA2 0.079 4.050 3.960 0.019 0.000 0.686 527 G HA3 0.079 4.050 3.960 0.019 0.000 0.686 527 G C -0.827 174.105 174.900 0.053 0.000 1.115 527 G CA -0.563 44.534 45.100 -0.005 0.000 0.760 527 G HN 0.906 nan 8.290 nan 0.000 0.620 528 Y N 0.751 121.074 120.300 0.038 0.000 2.630 528 Y HA 0.899 5.460 4.550 0.018 0.000 0.337 528 Y C 0.029 175.946 175.900 0.028 0.000 1.051 528 Y CA -0.977 57.116 58.100 -0.012 0.000 1.121 528 Y CB 1.946 40.359 38.460 -0.079 0.000 1.299 528 Y HN 0.853 nan 8.280 nan 0.000 0.498 529 N N -1.338 117.479 118.700 0.195 0.000 3.588 529 N HA 0.059 4.810 4.740 0.019 0.000 0.340 529 N C 0.691 176.217 175.510 0.027 0.000 1.609 529 N CA 0.313 53.409 53.050 0.077 0.000 0.811 529 N CB 1.115 39.597 38.487 -0.008 0.000 2.184 529 N HN 0.896 nan 8.380 nan 0.000 0.577 530 T N -1.564 112.909 114.554 -0.135 0.000 2.849 530 T HA 0.005 4.366 4.350 0.019 0.000 0.270 530 T C -1.352 173.214 174.700 -0.223 0.000 1.066 530 T CA 1.184 63.041 62.100 -0.405 0.000 1.130 530 T CB -1.156 67.180 68.868 -0.887 0.000 0.864 530 T HN 0.315 nan 8.240 nan 0.000 0.481 531 P HA 0.103 nan 4.420 nan 0.000 0.221 531 P C 1.735 179.095 177.300 0.100 0.000 1.145 531 P CA 1.203 64.322 63.100 0.032 0.000 0.795 531 P CB -0.382 31.340 31.700 0.036 0.000 0.775 532 A N -0.040 122.823 122.820 0.072 0.000 1.978 532 A HA -0.228 4.103 4.320 0.019 0.000 0.220 532 A C 1.958 179.636 177.584 0.157 0.000 1.170 532 A CA 1.971 54.051 52.037 0.072 0.000 0.636 532 A CB -1.250 17.736 19.000 -0.024 0.000 0.810 532 A HN 0.100 nan 8.150 nan 0.000 0.448 533 D N -0.117 120.383 120.400 0.166 0.000 2.183 533 D HA -0.084 4.568 4.640 0.019 0.000 0.203 533 D C 1.824 178.267 176.300 0.237 0.000 0.969 533 D CA 0.743 54.879 54.000 0.228 0.000 0.842 533 D CB -0.171 40.839 40.800 0.349 0.000 0.957 533 D HN 0.347 nan 8.370 nan 0.000 0.484 534 I N 0.334 121.045 120.570 0.235 0.000 2.315 534 I HA -0.196 3.986 4.170 0.019 0.000 0.248 534 I C 2.359 178.585 176.117 0.181 0.000 1.117 534 I CA 0.601 62.008 61.300 0.178 0.000 1.404 534 I CB -1.095 36.987 38.000 0.136 0.000 1.071 534 I HN 0.260 nan 8.210 nan 0.000 0.419 535 W N 2.342 123.672 121.300 0.050 0.000 2.333 535 W HA -0.232 4.439 4.660 0.018 0.000 0.316 535 W C 2.530 179.120 176.519 0.119 0.000 1.215 535 W CA 1.951 59.331 57.345 0.059 0.000 1.278 535 W CB -0.434 29.052 29.460 0.042 0.000 1.154 535 W HN 0.098 nan 8.180 nan 0.000 0.486 536 S N 0.460 116.439 115.700 0.465 0.000 2.383 536 S HA -0.197 4.284 4.470 0.019 0.000 0.229 536 S C 1.672 176.435 174.600 0.272 0.000 1.030 536 S CA 2.238 60.688 58.200 0.415 0.000 1.002 536 S CB -0.802 62.590 63.200 0.321 0.000 0.829 536 S HN 0.278 nan 8.310 nan 0.000 0.467 537 T N 2.248 116.909 114.554 0.178 0.000 2.788 537 T HA -0.004 4.358 4.350 0.019 0.000 0.268 537 T C 2.142 176.920 174.700 0.129 0.000 1.044 537 T CA 1.149 63.334 62.100 0.142 0.000 1.139 537 T CB -0.439 68.502 68.868 0.122 0.000 0.867 537 T HN 0.475 nan 8.240 nan 0.000 0.454 538 A N 0.630 123.462 122.820 0.020 0.000 1.898 538 A HA -0.105 4.226 4.320 0.019 0.000 0.216 538 A C 2.693 180.261 177.584 -0.026 0.000 1.181 538 A CA 1.385 53.366 52.037 -0.094 0.000 0.620 538 A CB -1.295 17.519 19.000 -0.311 0.000 0.819 538 A HN 0.621 nan 8.150 nan 0.000 0.442 539 C N -1.157 118.138 119.300 -0.008 0.000 2.413 539 C HA -0.136 4.335 4.460 0.019 0.000 0.276 539 C C 2.784 177.963 174.990 0.315 0.000 1.248 539 C CA 1.486 60.561 59.018 0.095 0.000 1.742 539 C CB -1.174 26.684 27.740 0.197 0.000 2.017 539 C HN 0.751 nan 8.230 nan 0.000 0.481 540 M N 1.082 120.914 119.600 0.386 0.000 2.175 540 M HA -0.085 4.407 4.480 0.019 0.000 0.264 540 M C 2.291 178.784 176.300 0.322 0.000 1.063 540 M CA 1.948 57.479 55.300 0.385 0.000 1.119 540 M CB -0.284 32.462 32.600 0.243 0.000 1.377 540 M HN 0.339 nan 8.290 nan 0.000 0.415 541 A N 0.077 123.090 122.820 0.323 0.000 1.902 541 A HA -0.211 4.121 4.320 0.019 0.000 0.217 541 A C 1.946 179.835 177.584 0.508 0.000 1.181 541 A CA 1.633 53.922 52.037 0.420 0.000 0.623 541 A CB -1.247 18.063 19.000 0.517 0.000 0.818 541 A HN 0.698 nan 8.150 nan 0.000 0.443 542 F N 0.646 120.775 119.950 0.299 0.000 2.134 542 F HA -0.156 4.382 4.527 0.018 0.000 0.299 542 F C 2.222 178.110 175.800 0.148 0.000 1.097 542 F CA 2.177 60.324 58.000 0.245 0.000 1.264 542 F CB -0.134 38.859 39.000 -0.012 0.000 1.001 542 F HN 0.424 nan 8.300 nan 0.000 0.479 543 E N 0.303 120.682 120.200 0.298 0.000 2.072 543 E HA -0.186 4.176 4.350 0.019 0.000 0.191 543 E C 2.285 178.932 176.600 0.078 0.000 0.985 543 E CA 1.248 57.757 56.400 0.181 0.000 0.801 543 E CB -0.254 29.635 29.700 0.316 0.000 0.750 543 E HN 0.514 nan 8.360 nan 0.000 0.452 544 L N 0.215 121.514 121.223 0.127 0.000 2.131 544 L HA -0.132 4.220 4.340 0.019 0.000 0.210 544 L C 2.486 179.366 176.870 0.016 0.000 1.092 544 L CA 1.032 55.921 54.840 0.082 0.000 0.759 544 L CB -0.268 41.859 42.059 0.114 0.000 0.903 544 L HN 0.204 nan 8.230 nan 0.000 0.435 545 A N -0.758 122.057 122.820 -0.009 0.000 2.030 545 A HA -0.077 4.254 4.320 0.019 0.000 0.215 545 A C 2.187 179.727 177.584 -0.073 0.000 1.164 545 A CA 1.526 53.536 52.037 -0.045 0.000 0.697 545 A CB -0.339 18.631 19.000 -0.051 0.000 0.827 545 A HN 0.464 nan 8.150 nan 0.000 0.457 546 T N -6.522 107.861 114.554 -0.284 0.000 2.959 546 T HA 0.429 4.791 4.350 0.019 0.000 0.254 546 T C 1.447 176.061 174.700 -0.143 0.000 1.003 546 T CA 1.108 62.967 62.100 -0.400 0.000 0.950 546 T CB 0.447 68.588 68.868 -1.213 0.000 1.090 546 T HN 1.601 nan 8.240 nan 0.000 0.503 547 G N 1.334 110.090 108.800 -0.074 0.000 2.199 547 G HA2 -0.180 3.792 3.960 0.019 0.000 0.254 547 G HA3 -0.180 3.792 3.960 0.019 0.000 0.254 547 G C -0.411 174.525 174.900 0.060 0.000 0.982 547 G CA 0.219 45.346 45.100 0.045 0.000 0.632 547 G HN 0.617 nan 8.290 nan 0.000 0.529 548 D N -0.518 119.893 120.400 0.020 0.000 2.269 548 D HA 0.543 5.194 4.640 0.019 0.000 0.244 548 D C 0.258 176.676 176.300 0.195 0.000 0.992 548 D CA -0.524 53.524 54.000 0.080 0.000 0.894 548 D CB 0.652 41.594 40.800 0.237 0.000 1.248 548 D HN 0.244 nan 8.370 nan 0.000 0.468 549 Y N 0.813 121.215 120.300 0.169 0.000 2.497 549 Y HA -0.047 4.514 4.550 0.019 0.000 0.334 549 Y C 1.508 177.424 175.900 0.027 0.000 1.199 549 Y CA -0.724 57.428 58.100 0.085 0.000 1.425 549 Y CB 0.862 39.311 38.460 -0.019 0.000 1.291 549 Y HN 0.269 nan 8.280 nan 0.000 0.562 550 L N 2.792 124.011 121.223 -0.006 0.000 2.109 550 L HA 0.070 4.421 4.340 0.019 0.000 0.207 550 L C -0.434 175.976 176.870 -0.766 0.000 1.086 550 L CA 1.547 55.947 54.840 -0.734 0.000 0.760 550 L CB -0.168 41.277 42.059 -1.023 0.000 0.910 550 L HN 0.429 nan 8.230 nan 0.000 0.437 551 F N -0.355 119.551 119.950 -0.073 0.000 2.536 551 F HA 0.406 4.943 4.527 0.018 0.000 0.322 551 F C 0.055 175.706 175.800 -0.248 0.000 1.144 551 F CA -0.620 57.309 58.000 -0.120 0.000 0.924 551 F CB 1.386 40.334 39.000 -0.086 0.000 1.181 551 F HN -0.143 nan 8.300 nan 0.000 0.438 552 E N 5.767 125.956 120.200 -0.019 0.000 2.873 552 E HA 0.285 4.646 4.350 0.019 0.000 0.232 552 E C -2.689 173.856 176.600 -0.092 0.000 1.123 552 E CA -2.022 54.322 56.400 -0.093 0.000 0.809 552 E CB 1.099 30.852 29.700 0.088 0.000 1.366 552 E HN 0.240 nan 8.360 nan 0.000 0.400 553 P HA 0.182 nan 4.420 nan 0.000 0.277 553 P C -1.056 176.180 177.300 -0.107 0.000 1.240 553 P CA -0.101 62.855 63.100 -0.240 0.000 0.798 553 P CB 0.925 32.433 31.700 -0.320 0.000 0.979 554 H N -2.344 116.739 119.070 0.022 0.000 2.895 554 H HA 0.601 5.168 4.556 0.019 0.000 0.373 554 H C -0.307 175.083 175.328 0.104 0.000 1.174 554 H CA -0.988 55.084 56.048 0.041 0.000 1.144 554 H CB 0.559 30.347 29.762 0.043 0.000 1.793 554 H HN 0.372 nan 8.280 nan 0.000 0.551 555 S N 0.788 116.595 115.700 0.178 0.000 2.681 555 S HA 0.819 5.301 4.470 0.019 0.000 0.270 555 S C 0.460 174.996 174.600 -0.107 0.000 1.209 555 S CA -0.083 58.135 58.200 0.030 0.000 0.988 555 S CB 1.349 64.520 63.200 -0.049 0.000 1.006 555 S HN 1.186 nan 8.310 nan 0.000 0.558 556 G N -1.024 107.370 108.800 -0.677 0.000 2.870 556 G HA2 0.423 4.394 3.960 0.019 0.000 0.299 556 G HA3 0.423 4.394 3.960 0.019 0.000 0.299 556 G C 0.030 174.569 174.900 -0.601 0.000 1.324 556 G CA -0.355 44.247 45.100 -0.829 0.000 0.808 556 G HN 0.731 nan 8.290 nan 0.000 0.535 557 E N -0.672 119.286 120.200 -0.404 0.000 2.051 557 E HA -0.104 4.257 4.350 0.019 0.000 0.192 557 E C 1.163 177.636 176.600 -0.212 0.000 0.991 557 E CA 1.287 57.555 56.400 -0.220 0.000 0.799 557 E CB 0.132 29.770 29.700 -0.103 0.000 0.748 557 E HN 0.376 nan 8.360 nan 0.000 0.449 558 E N -0.729 119.350 120.200 -0.202 0.000 2.526 558 E HA 0.073 4.435 4.350 0.019 0.000 0.208 558 E C -0.657 175.824 176.600 -0.199 0.000 0.997 558 E CA -0.088 56.242 56.400 -0.116 0.000 0.961 558 E CB 0.703 30.441 29.700 0.064 0.000 1.030 558 E HN 0.320 nan 8.360 nan 0.000 0.483 559 Y N -1.323 118.886 120.300 -0.153 0.000 2.553 559 Y HA 0.572 5.134 4.550 0.019 0.000 0.347 559 Y C 0.251 176.099 175.900 -0.087 0.000 1.019 559 Y CA -1.571 56.425 58.100 -0.174 0.000 1.032 559 Y CB 0.437 38.871 38.460 -0.044 0.000 1.284 559 Y HN -0.210 nan 8.280 nan 0.000 0.466 560 T N -1.344 113.277 114.554 0.112 0.000 2.849 560 T HA 0.268 4.630 4.350 0.019 0.000 0.284 560 T C 0.989 175.765 174.700 0.126 0.000 1.004 560 T CA -0.513 61.632 62.100 0.075 0.000 1.021 560 T CB 1.565 70.506 68.868 0.123 0.000 1.013 560 T HN 0.978 nan 8.240 nan 0.000 0.527 561 R N 0.189 120.720 120.500 0.053 0.000 2.096 561 R HA -0.134 4.217 4.340 0.019 0.000 0.235 561 R C 1.434 177.725 176.300 -0.015 0.000 1.127 561 R CA 1.750 57.867 56.100 0.028 0.000 0.968 561 R CB -0.473 29.831 30.300 0.006 0.000 0.861 561 R HN 0.711 nan 8.270 nan 0.000 0.440 562 D N 0.305 120.678 120.400 -0.046 0.000 2.123 562 D HA -0.208 4.444 4.640 0.019 0.000 0.196 562 D C 1.645 177.678 176.300 -0.444 0.000 0.992 562 D CA 1.355 55.221 54.000 -0.225 0.000 0.833 562 D CB -0.152 40.493 40.800 -0.259 0.000 0.954 562 D HN 0.435 nan 8.370 nan 0.000 0.455 563 E N 0.257 120.256 120.200 -0.335 0.000 2.106 563 E HA -0.195 4.167 4.350 0.019 0.000 0.192 563 E C 1.502 177.953 176.600 -0.249 0.000 0.984 563 E CA 1.080 57.276 56.400 -0.340 0.000 0.806 563 E CB 0.090 29.802 29.700 0.020 0.000 0.750 563 E HN 0.062 nan 8.360 nan 0.000 0.458 564 D N -0.457 119.851 120.400 -0.154 0.000 2.144 564 D HA -0.215 4.437 4.640 0.019 0.000 0.199 564 D C 1.935 178.137 176.300 -0.163 0.000 0.984 564 D CA 1.053 54.911 54.000 -0.237 0.000 0.834 564 D CB -0.110 40.537 40.800 -0.255 0.000 0.955 564 D HN 0.211 nan 8.370 nan 0.000 0.465 565 H N 0.252 119.169 119.070 -0.253 0.000 2.321 565 H HA -0.046 4.521 4.556 0.019 0.000 0.300 565 H C 2.190 177.341 175.328 -0.295 0.000 1.087 565 H CA 1.263 57.160 56.048 -0.250 0.000 1.319 565 H CB -0.436 29.167 29.762 -0.265 0.000 1.379 565 H HN 0.265 nan 8.280 nan 0.000 0.501 566 I N 0.186 120.621 120.570 -0.225 0.000 2.286 566 I HA -0.236 3.945 4.170 0.019 0.000 0.248 566 I C 2.816 178.848 176.117 -0.142 0.000 1.115 566 I CA 0.966 62.109 61.300 -0.260 0.000 1.392 566 I CB -0.382 37.388 38.000 -0.384 0.000 1.065 566 I HN 0.228 nan 8.210 nan 0.000 0.418 567 A N 0.989 123.724 122.820 -0.143 0.000 1.902 567 A HA -0.156 4.175 4.320 0.019 0.000 0.217 567 A C 2.295 179.880 177.584 0.002 0.000 1.181 567 A CA 1.393 53.380 52.037 -0.084 0.000 0.623 567 A CB -0.811 18.104 19.000 -0.141 0.000 0.818 567 A HN 0.380 nan 8.150 nan 0.000 0.443 568 L N -0.729 120.513 121.223 0.032 0.000 2.083 568 L HA -0.168 4.183 4.340 0.019 0.000 0.209 568 L C 2.469 179.491 176.870 0.253 0.000 1.083 568 L CA 1.148 56.108 54.840 0.200 0.000 0.752 568 L CB -0.490 41.736 42.059 0.278 0.000 0.899 568 L HN 0.375 nan 8.230 nan 0.000 0.433 569 I N -0.167 120.408 120.570 0.008 0.000 2.226 569 I HA -0.314 3.867 4.170 0.019 0.000 0.245 569 I C 2.409 178.555 176.117 0.048 0.000 1.100 569 I CA 1.493 62.760 61.300 -0.055 0.000 1.374 569 I CB -0.146 37.733 38.000 -0.201 0.000 1.057 569 I HN 0.163 nan 8.210 nan 0.000 0.413 570 I N 0.527 121.113 120.570 0.027 0.000 2.226 570 I HA -0.285 3.896 4.170 0.019 0.000 0.245 570 I C 2.377 178.504 176.117 0.018 0.000 1.100 570 I CA 1.464 62.779 61.300 0.026 0.000 1.374 570 I CB -0.404 37.616 38.000 0.034 0.000 1.057 570 I HN 0.254 nan 8.210 nan 0.000 0.413 571 E N 0.348 120.588 120.200 0.066 0.000 2.118 571 E HA -0.257 4.104 4.350 0.019 0.000 0.195 571 E C 2.026 178.538 176.600 -0.147 0.000 0.992 571 E CA 1.238 57.685 56.400 0.078 0.000 0.804 571 E CB -0.065 29.802 29.700 0.278 0.000 0.741 571 E HN 0.345 nan 8.360 nan 0.000 0.458 572 L N -0.287 120.804 121.223 -0.220 0.000 2.253 572 L HA 0.048 4.400 4.340 0.019 0.000 0.205 572 L C 1.605 178.249 176.870 -0.376 0.000 1.078 572 L CA 1.316 55.768 54.840 -0.646 0.000 0.805 572 L CB 0.313 42.010 42.059 -0.603 0.000 0.963 572 L HN 0.008 nan 8.230 nan 0.000 0.459 573 L N -0.473 120.655 121.223 -0.158 0.000 2.766 573 L HA 0.538 4.889 4.340 0.019 0.000 0.242 573 L C 0.786 177.617 176.870 -0.066 0.000 1.136 573 L CA 0.073 54.849 54.840 -0.106 0.000 0.933 573 L CB -0.224 41.820 42.059 -0.025 0.000 1.241 573 L HN 0.357 nan 8.230 nan 0.000 0.522 574 G N 1.154 109.920 108.800 -0.057 0.000 2.710 574 G HA2 -0.234 3.737 3.960 0.019 0.000 0.668 574 G HA3 -0.234 3.737 3.960 0.019 0.000 0.668 574 G C -0.454 174.441 174.900 -0.009 0.000 1.320 574 G CA -0.653 44.426 45.100 -0.033 0.000 0.860 574 G HN 0.139 nan 8.290 nan 0.000 0.538 575 K N -0.501 119.895 120.400 -0.006 0.000 2.524 575 K HA 0.314 4.645 4.320 0.019 0.000 0.279 575 K C 0.777 177.369 176.600 -0.013 0.000 0.993 575 K CA -0.239 56.050 56.287 0.003 0.000 1.030 575 K CB 0.267 32.764 32.500 -0.006 0.000 0.891 575 K HN 0.592 nan 8.250 nan 0.000 0.488 576 V N 7.178 127.084 119.914 -0.013 0.000 2.479 576 V HA 0.093 4.224 4.120 0.019 0.000 0.281 576 V C -1.990 174.033 176.094 -0.118 0.000 1.031 576 V CA -1.510 60.753 62.300 -0.062 0.000 1.038 576 V CB 0.582 32.352 31.823 -0.087 0.000 0.981 576 V HN 0.846 nan 8.190 nan 0.000 0.478 577 P HA 0.038 nan 4.420 nan 0.000 0.262 577 P C 0.711 177.927 177.300 -0.139 0.000 1.182 577 P CA -0.073 62.970 63.100 -0.096 0.000 0.761 577 P CB 0.493 32.150 31.700 -0.071 0.000 0.795 578 R N 5.508 125.930 120.500 -0.129 0.000 2.103 578 R HA -0.245 4.107 4.340 0.019 0.000 0.242 578 R C 1.768 177.989 176.300 -0.132 0.000 1.142 578 R CA 2.385 58.397 56.100 -0.146 0.000 0.960 578 R CB -0.662 29.575 30.300 -0.104 0.000 0.858 578 R HN 0.386 nan 8.270 nan 0.000 0.439 579 K N -0.219 120.122 120.400 -0.098 0.000 2.209 579 K HA -0.143 4.189 4.320 0.019 0.000 0.204 579 K C 1.830 178.375 176.600 -0.091 0.000 1.048 579 K CA 1.607 57.845 56.287 -0.082 0.000 0.940 579 K CB -0.569 31.894 32.500 -0.062 0.000 0.729 579 K HN 0.263 nan 8.250 nan 0.000 0.451 580 L N 0.990 122.149 121.223 -0.106 0.000 2.095 580 L HA 0.161 4.513 4.340 0.019 0.000 0.204 580 L C 2.056 178.848 176.870 -0.130 0.000 1.080 580 L CA 1.270 56.047 54.840 -0.104 0.000 0.759 580 L CB -0.242 41.757 42.059 -0.101 0.000 0.914 580 L HN 0.257 nan 8.230 nan 0.000 0.439 581 I N -0.503 119.939 120.570 -0.213 0.000 2.208 581 I HA -0.289 3.893 4.170 0.019 0.000 0.245 581 I C 2.407 178.436 176.117 -0.147 0.000 1.097 581 I CA 1.696 62.824 61.300 -0.287 0.000 1.363 581 I CB -0.556 37.120 38.000 -0.540 0.000 1.051 581 I HN 0.318 nan 8.210 nan 0.000 0.413 582 V N -0.849 118.990 119.914 -0.124 0.000 2.626 582 V HA -0.086 4.046 4.120 0.019 0.000 0.252 582 V C 2.388 178.441 176.094 -0.068 0.000 1.067 582 V CA 1.541 63.792 62.300 -0.082 0.000 1.081 582 V CB -1.184 30.595 31.823 -0.074 0.000 0.686 582 V HN 0.343 nan 8.190 nan 0.000 0.468 583 A N 1.010 123.787 122.820 -0.071 0.000 2.167 583 A HA 0.411 4.743 4.320 0.019 0.000 0.214 583 A C 1.584 179.128 177.584 -0.068 0.000 1.151 583 A CA 0.726 52.724 52.037 -0.066 0.000 0.735 583 A CB -0.952 18.011 19.000 -0.062 0.000 0.802 583 A HN 0.797 nan 8.150 nan 0.000 0.467 584 G N 0.311 109.081 108.800 -0.051 0.000 2.349 584 G HA2 0.365 4.337 3.960 0.019 0.000 0.281 584 G HA3 0.365 4.337 3.960 0.019 0.000 0.281 584 G C 0.708 175.551 174.900 -0.095 0.000 1.182 584 G CA 0.075 45.152 45.100 -0.039 0.000 0.899 584 G HN 0.570 nan 8.290 nan 0.000 0.455 585 K N 1.444 121.695 120.400 -0.248 0.000 2.362 585 K HA -0.060 4.271 4.320 0.019 0.000 0.200 585 K C 0.442 176.815 176.600 -0.379 0.000 1.046 585 K CA 1.122 57.186 56.287 -0.373 0.000 0.952 585 K CB -0.052 32.114 32.500 -0.557 0.000 0.753 585 K HN 0.506 nan 8.250 nan 0.000 0.466 586 Y N 0.982 121.307 120.300 0.042 0.000 2.467 586 Y HA 0.300 4.861 4.550 0.019 0.000 0.250 586 Y C 1.860 177.734 175.900 -0.043 0.000 1.155 586 Y CA -0.727 57.365 58.100 -0.013 0.000 1.249 586 Y CB 0.469 38.967 38.460 0.063 0.000 1.146 586 Y HN 0.033 nan 8.280 nan 0.000 0.524 587 S N 0.381 116.205 115.700 0.207 0.000 2.387 587 S HA -0.219 4.262 4.470 0.019 0.000 0.230 587 S C 1.879 176.613 174.600 0.224 0.000 1.035 587 S CA 1.415 59.832 58.200 0.361 0.000 1.014 587 S CB -0.165 63.203 63.200 0.280 0.000 0.836 587 S HN 0.471 nan 8.310 nan 0.000 0.466 588 K N 0.866 121.304 120.400 0.062 0.000 2.442 588 K HA -0.064 4.267 4.320 0.019 0.000 0.198 588 K C 1.653 178.194 176.600 -0.097 0.000 1.044 588 K CA 0.818 57.113 56.287 0.014 0.000 0.948 588 K CB -0.089 32.410 32.500 -0.000 0.000 0.762 588 K HN 0.521 nan 8.250 nan 0.000 0.472 589 E N -0.562 119.446 120.200 -0.322 0.000 2.299 589 E HA -0.065 4.296 4.350 0.019 0.000 0.193 589 E C 0.800 177.058 176.600 -0.568 0.000 0.998 589 E CA 0.754 56.823 56.400 -0.552 0.000 0.851 589 E CB 0.168 29.307 29.700 -0.934 0.000 0.795 589 E HN 0.280 nan 8.360 nan 0.000 0.492 590 F N -1.323 118.605 119.950 -0.035 0.000 2.747 590 F HA 0.262 4.801 4.527 0.019 0.000 0.305 590 F C 0.475 176.033 175.800 -0.403 0.000 1.065 590 F CA -0.405 57.438 58.000 -0.263 0.000 1.230 590 F CB 0.297 38.954 39.000 -0.572 0.000 1.027 590 F HN -0.198 nan 8.300 nan 0.000 0.607 591 F N 0.890 120.932 119.950 0.153 0.000 2.458 591 F HA 0.519 5.057 4.527 0.019 0.000 0.330 591 F C 0.858 176.665 175.800 0.011 0.000 1.082 591 F CA -1.537 56.506 58.000 0.072 0.000 0.995 591 F CB 1.049 40.090 39.000 0.068 0.000 1.170 591 F HN -0.226 nan 8.300 nan 0.000 0.478 592 T N -1.380 113.295 114.554 0.202 0.000 2.847 592 T HA 0.248 4.610 4.350 0.019 0.000 0.279 592 T C 1.104 175.857 174.700 0.087 0.000 0.984 592 T CA -0.890 61.264 62.100 0.090 0.000 0.988 592 T CB 1.016 69.911 68.868 0.046 0.000 1.040 592 T HN 0.429 nan 8.240 nan 0.000 0.528 593 K N 0.387 120.813 120.400 0.042 0.000 2.160 593 K HA -0.112 4.219 4.320 0.019 0.000 0.206 593 K C 1.858 178.465 176.600 0.010 0.000 1.047 593 K CA 1.323 57.622 56.287 0.021 0.000 0.930 593 K CB -0.308 32.196 32.500 0.008 0.000 0.720 593 K HN 0.686 nan 8.250 nan 0.000 0.450 594 K N -0.098 120.313 120.400 0.019 0.000 2.525 594 K HA -0.058 4.274 4.320 0.019 0.000 0.192 594 K C 0.565 177.170 176.600 0.008 0.000 1.029 594 K CA 0.697 56.989 56.287 0.010 0.000 1.029 594 K CB 0.059 32.568 32.500 0.014 0.000 0.814 594 K HN 0.302 nan 8.250 nan 0.000 0.503 595 G N 1.172 109.985 108.800 0.021 0.000 2.141 595 G HA2 -0.188 3.783 3.960 0.019 0.000 0.242 595 G HA3 -0.188 3.783 3.960 0.019 0.000 0.242 595 G C -0.572 174.405 174.900 0.128 0.000 0.982 595 G CA 0.265 45.352 45.100 -0.022 0.000 0.662 595 G HN 0.402 nan 8.290 nan 0.000 0.527 596 D N -0.352 120.168 120.400 0.200 0.000 2.340 596 D HA 0.578 5.229 4.640 0.019 0.000 0.243 596 D C 1.075 177.520 176.300 0.241 0.000 0.988 596 D CA -0.616 53.511 54.000 0.211 0.000 0.959 596 D CB 1.113 41.968 40.800 0.091 0.000 1.226 596 D HN 0.165 nan 8.370 nan 0.000 0.509 597 L N 1.423 122.712 121.223 0.108 0.000 2.456 597 L HA 0.093 4.444 4.340 0.019 0.000 0.272 597 L C 1.759 178.590 176.870 -0.066 0.000 1.189 597 L CA 0.020 54.831 54.840 -0.047 0.000 0.846 597 L CB 0.590 42.594 42.059 -0.093 0.000 1.111 597 L HN 0.248 nan 8.230 nan 0.000 0.475 598 K N 0.948 121.261 120.400 -0.145 0.000 2.103 598 K HA -0.104 4.228 4.320 0.019 0.000 0.204 598 K C 1.324 177.619 176.600 -0.507 0.000 1.052 598 K CA 1.411 57.488 56.287 -0.350 0.000 0.945 598 K CB 0.070 32.255 32.500 -0.525 0.000 0.722 598 K HN 0.614 nan 8.250 nan 0.000 0.443 599 H N -0.760 118.324 119.070 0.024 0.000 2.481 599 H HA 0.249 4.817 4.556 0.019 0.000 0.291 599 H C 0.199 175.528 175.328 0.001 0.000 1.009 599 H CA -0.150 55.927 56.048 0.048 0.000 1.282 599 H CB 0.540 30.379 29.762 0.128 0.000 1.457 599 H HN -0.092 nan 8.280 nan 0.000 0.525 600 I N 3.218 123.800 120.570 0.019 0.000 2.347 600 I HA 0.019 4.200 4.170 0.019 0.000 0.294 600 I C 0.808 176.892 176.117 -0.056 0.000 1.090 600 I CA 0.095 61.331 61.300 -0.108 0.000 1.314 600 I CB 1.053 38.896 38.000 -0.262 0.000 1.423 600 I HN 0.421 nan 8.210 nan 0.000 0.503 601 T N 1.699 116.238 114.554 -0.026 0.000 3.015 601 T HA 0.161 4.522 4.350 0.019 0.000 0.250 601 T C 0.783 175.479 174.700 -0.006 0.000 1.057 601 T CA -0.031 62.062 62.100 -0.011 0.000 1.066 601 T CB 0.183 69.053 68.868 0.003 0.000 0.959 601 T HN 0.355 nan 8.240 nan 0.000 0.488 602 K N 1.818 122.212 120.400 -0.010 0.000 2.316 602 K HA 0.580 4.912 4.320 0.019 0.000 0.267 602 K C -1.006 175.593 176.600 -0.002 0.000 1.025 602 K CA -0.347 55.940 56.287 0.001 0.000 0.896 602 K CB 1.524 34.029 32.500 0.010 0.000 1.124 602 K HN 0.289 nan 8.250 nan 0.000 0.451 603 L N 2.475 123.704 121.223 0.011 0.000 2.334 603 L HA 0.473 4.824 4.340 0.019 0.000 0.272 603 L C -0.025 176.874 176.870 0.048 0.000 1.020 603 L CA -0.950 53.905 54.840 0.026 0.000 0.812 603 L CB 1.485 43.560 42.059 0.028 0.000 1.264 603 L HN 0.387 nan 8.230 nan 0.000 0.439 604 K N 2.876 123.323 120.400 0.079 0.000 2.624 604 K HA 0.316 4.648 4.320 0.019 0.000 0.200 604 K C -2.496 174.215 176.600 0.184 0.000 1.036 604 K CA -1.553 54.795 56.287 0.101 0.000 1.029 604 K CB 1.055 33.601 32.500 0.077 0.000 1.317 604 K HN 0.286 nan 8.250 nan 0.000 0.555 605 P HA 0.014 nan 4.420 nan 0.000 0.267 605 P C -0.644 176.798 177.300 0.237 0.000 1.200 605 P CA 0.023 63.209 63.100 0.144 0.000 0.772 605 P CB 0.537 32.265 31.700 0.048 0.000 0.855 606 W N -0.021 121.282 121.300 0.004 0.000 3.075 606 W HA 0.650 5.321 4.660 0.020 0.000 0.334 606 W C -1.388 175.131 176.519 -0.000 0.000 1.243 606 W CA -1.344 56.001 57.345 -0.001 0.000 1.170 606 W CB 1.069 30.522 29.460 -0.013 0.000 1.452 606 W HN 0.532 nan 8.180 nan 0.000 0.572 607 G N 1.579 110.421 108.800 0.070 0.000 2.415 607 G HA2 0.415 4.386 3.960 0.019 0.000 0.327 607 G HA3 0.415 4.386 3.960 0.019 0.000 0.327 607 G C -0.093 174.784 174.900 -0.039 0.000 1.182 607 G CA -0.745 44.286 45.100 -0.115 0.000 0.924 607 G HN 0.552 nan 8.290 nan 0.000 0.470 608 L N 3.259 124.325 121.223 -0.262 0.000 1.990 608 L HA -0.083 4.268 4.340 0.019 0.000 0.213 608 L C 2.325 179.266 176.870 0.118 0.000 1.072 608 L CA 2.143 56.932 54.840 -0.084 0.000 0.755 608 L CB -0.836 41.092 42.059 -0.217 0.000 0.889 608 L HN 0.632 nan 8.230 nan 0.000 0.432 609 F N 0.696 120.639 119.950 -0.012 0.000 2.069 609 F HA -0.242 4.297 4.527 0.020 0.000 0.298 609 F C 2.375 178.226 175.800 0.085 0.000 1.113 609 F CA 2.255 60.279 58.000 0.041 0.000 1.214 609 F CB -0.518 38.501 39.000 0.032 0.000 0.978 609 F HN 0.277 nan 8.300 nan 0.000 0.474 610 E N -0.183 120.004 120.200 -0.022 0.000 2.085 610 E HA -0.206 4.156 4.350 0.019 0.000 0.194 610 E C 2.376 178.933 176.600 -0.072 0.000 0.994 610 E CA 1.696 58.027 56.400 -0.114 0.000 0.801 610 E CB -0.555 29.196 29.700 0.084 0.000 0.743 610 E HN 0.344 nan 8.360 nan 0.000 0.453 611 V N 1.539 121.516 119.914 0.106 0.000 2.427 611 V HA -0.235 3.897 4.120 0.019 0.000 0.248 611 V C 2.323 178.463 176.094 0.077 0.000 1.051 611 V CA 1.317 63.693 62.300 0.127 0.000 1.048 611 V CB -0.364 31.660 31.823 0.335 0.000 0.666 611 V HN 0.250 nan 8.190 nan 0.000 0.456 612 L N -0.733 120.494 121.223 0.006 0.000 2.042 612 L HA -0.168 4.183 4.340 0.019 0.000 0.210 612 L C 2.417 179.195 176.870 -0.155 0.000 1.076 612 L CA 1.220 55.915 54.840 -0.241 0.000 0.749 612 L CB -0.586 41.176 42.059 -0.495 0.000 0.893 612 L HN 0.200 nan 8.230 nan 0.000 0.432 613 V N 0.246 120.046 119.914 -0.191 0.000 2.323 613 V HA -0.214 3.917 4.120 0.019 0.000 0.244 613 V C 2.475 178.536 176.094 -0.056 0.000 1.041 613 V CA 2.047 64.270 62.300 -0.127 0.000 1.025 613 V CB -0.507 31.117 31.823 -0.331 0.000 0.656 613 V HN 0.611 nan 8.190 nan 0.000 0.451 614 E N 0.583 120.732 120.200 -0.085 0.000 2.086 614 E HA -0.213 4.149 4.350 0.019 0.000 0.190 614 E C 2.184 178.722 176.600 -0.104 0.000 0.975 614 E CA 1.096 57.455 56.400 -0.068 0.000 0.813 614 E CB -0.233 29.432 29.700 -0.059 0.000 0.768 614 E HN 0.522 nan 8.360 nan 0.000 0.457 615 K N 0.163 120.459 120.400 -0.174 0.000 2.044 615 K HA -0.055 4.276 4.320 0.019 0.000 0.204 615 K C 1.338 177.653 176.600 -0.475 0.000 1.049 615 K CA 0.955 57.013 56.287 -0.383 0.000 0.945 615 K CB 0.013 32.165 32.500 -0.581 0.000 0.724 615 K HN 0.141 nan 8.250 nan 0.000 0.440 616 Y N 0.962 121.220 120.300 -0.070 0.000 2.457 616 Y HA 0.189 4.751 4.550 0.020 0.000 0.263 616 Y C -0.263 175.749 175.900 0.187 0.000 1.164 616 Y CA 0.022 58.129 58.100 0.013 0.000 1.274 616 Y CB 0.527 38.899 38.460 -0.147 0.000 1.097 616 Y HN 0.130 nan 8.280 nan 0.000 0.523 617 E N -1.545 118.779 120.200 0.206 0.000 2.476 617 E HA -0.250 4.111 4.350 0.019 0.000 0.251 617 E C -1.058 175.739 176.600 0.329 0.000 1.130 617 E CA 0.053 56.573 56.400 0.200 0.000 0.736 617 E CB -1.417 28.360 29.700 0.128 0.000 1.298 617 E HN 0.382 nan 8.360 nan 0.000 0.400 618 W N 1.473 122.802 121.300 0.047 0.000 2.184 618 W HA 0.239 4.910 4.660 0.018 0.000 0.338 618 W C 1.280 177.816 176.519 0.028 0.000 1.257 618 W CA -0.352 57.017 57.345 0.040 0.000 1.243 618 W CB 0.444 29.938 29.460 0.057 0.000 1.122 618 W HN 0.040 nan 8.180 nan 0.000 0.585 619 S N 0.990 116.831 115.700 0.235 0.000 2.584 619 S HA 0.007 4.489 4.470 0.019 0.000 0.270 619 S C 0.822 175.566 174.600 0.240 0.000 1.346 619 S CA -0.275 58.029 58.200 0.173 0.000 1.018 619 S CB 0.855 64.122 63.200 0.113 0.000 0.899 619 S HN 0.620 nan 8.310 nan 0.000 0.542 620 Q N 0.494 120.430 119.800 0.226 0.000 2.170 620 Q HA -0.164 4.188 4.340 0.019 0.000 0.203 620 Q C 1.800 178.055 176.000 0.426 0.000 0.976 620 Q CA 1.753 57.777 55.803 0.368 0.000 0.858 620 Q CB -0.203 28.766 28.738 0.386 0.000 0.907 620 Q HN 0.798 nan 8.270 nan 0.000 0.433 621 E N 0.849 121.217 120.200 0.280 0.000 2.051 621 E HA -0.178 4.183 4.350 0.019 0.000 0.192 621 E C 1.700 178.478 176.600 0.298 0.000 0.991 621 E CA 1.189 57.735 56.400 0.243 0.000 0.799 621 E CB 0.015 29.808 29.700 0.155 0.000 0.748 621 E HN 0.335 nan 8.360 nan 0.000 0.449 622 E N 0.159 120.533 120.200 0.291 0.000 2.072 622 E HA -0.139 4.222 4.350 0.019 0.000 0.191 622 E C 2.038 179.010 176.600 0.620 0.000 0.985 622 E CA 0.951 57.555 56.400 0.340 0.000 0.801 622 E CB -0.154 29.618 29.700 0.120 0.000 0.750 622 E HN 0.270 nan 8.360 nan 0.000 0.452 623 A N 1.377 124.595 122.820 0.663 0.000 1.902 623 A HA -0.120 4.211 4.320 0.019 0.000 0.217 623 A C 2.369 180.340 177.584 0.644 0.000 1.181 623 A CA 1.698 54.114 52.037 0.632 0.000 0.623 623 A CB -0.648 18.513 19.000 0.269 0.000 0.818 623 A HN 0.297 nan 8.150 nan 0.000 0.443 624 A N -0.490 122.715 122.820 0.641 0.000 1.898 624 A HA 0.152 4.484 4.320 0.019 0.000 0.216 624 A C 2.412 180.179 177.584 0.306 0.000 1.181 624 A CA 1.876 54.137 52.037 0.373 0.000 0.620 624 A CB -1.375 17.727 19.000 0.171 0.000 0.819 624 A HN 0.707 nan 8.150 nan 0.000 0.442 625 G N -1.405 107.624 108.800 0.381 0.000 2.421 625 G HA2 -0.248 3.724 3.960 0.019 0.000 0.216 625 G HA3 -0.248 3.724 3.960 0.019 0.000 0.216 625 G C 1.564 176.637 174.900 0.290 0.000 1.171 625 G CA 1.063 46.419 45.100 0.426 0.000 0.775 625 G HN 0.519 nan 8.290 nan 0.000 0.543 626 F N 1.402 121.378 119.950 0.042 0.000 2.186 626 F HA -0.074 4.464 4.527 0.018 0.000 0.299 626 F C 2.942 178.625 175.800 -0.195 0.000 1.090 626 F CA 1.494 59.269 58.000 -0.376 0.000 1.307 626 F CB 0.132 39.164 39.000 0.053 0.000 1.019 626 F HN 0.112 nan 8.300 nan 0.000 0.489 627 T N -0.478 114.102 114.554 0.044 0.000 2.746 627 T HA -0.257 4.104 4.350 0.019 0.000 0.267 627 T C 1.306 175.933 174.700 -0.121 0.000 1.039 627 T CA 1.820 63.867 62.100 -0.089 0.000 1.142 627 T CB -0.473 68.443 68.868 0.081 0.000 0.866 627 T HN 0.327 nan 8.240 nan 0.000 0.444 628 D N 0.061 120.462 120.400 0.001 0.000 2.144 628 D HA -0.087 4.565 4.640 0.019 0.000 0.199 628 D C 1.657 177.930 176.300 -0.046 0.000 0.984 628 D CA 0.671 54.706 54.000 0.059 0.000 0.834 628 D CB -0.208 40.728 40.800 0.227 0.000 0.955 628 D HN 0.344 nan 8.370 nan 0.000 0.465 629 F N 0.343 120.021 119.950 -0.452 0.000 2.163 629 F HA 0.064 4.600 4.527 0.016 0.000 0.297 629 F C 1.809 177.265 175.800 -0.573 0.000 1.094 629 F CA 1.057 58.544 58.000 -0.856 0.000 1.290 629 F CB -0.183 38.296 39.000 -0.868 0.000 1.017 629 F HN -0.034 nan 8.300 nan 0.000 0.483 630 L N -0.348 120.487 121.223 -0.647 0.000 2.095 630 L HA -0.157 4.195 4.340 0.019 0.000 0.204 630 L C 2.453 179.015 176.870 -0.513 0.000 1.080 630 L CA 0.788 55.209 54.840 -0.698 0.000 0.759 630 L CB -0.690 40.904 42.059 -0.774 0.000 0.914 630 L HN 0.195 nan 8.230 nan 0.000 0.439 631 L N -0.033 120.959 121.223 -0.385 0.000 2.079 631 L HA -0.185 4.166 4.340 0.019 0.000 0.210 631 L C -0.235 176.495 176.870 -0.235 0.000 1.081 631 L CA 1.484 56.153 54.840 -0.284 0.000 0.752 631 L CB -1.743 40.194 42.059 -0.204 0.000 0.896 631 L HN 0.230 nan 8.230 nan 0.000 0.433 632 P HA -0.142 nan 4.420 nan 0.000 0.220 632 P C 1.617 178.815 177.300 -0.170 0.000 1.148 632 P CA 1.386 64.391 63.100 -0.159 0.000 0.803 632 P CB 0.031 31.650 31.700 -0.136 0.000 0.782 633 M N -2.099 117.334 119.600 -0.278 0.000 2.595 633 M HA 0.044 4.535 4.480 0.019 0.000 0.248 633 M C 1.043 177.229 176.300 -0.190 0.000 1.119 633 M CA 1.039 56.199 55.300 -0.234 0.000 1.079 633 M CB -0.147 32.238 32.600 -0.358 0.000 1.472 633 M HN -0.085 nan 8.290 nan 0.000 0.501 634 L N -0.523 120.555 121.223 -0.241 0.000 2.910 634 L HA 0.211 4.562 4.340 0.019 0.000 0.252 634 L C 0.310 177.179 176.870 -0.003 0.000 1.195 634 L CA -0.359 54.304 54.840 -0.295 0.000 1.003 634 L CB 0.165 41.937 42.059 -0.478 0.000 1.328 634 L HN 0.041 nan 8.230 nan 0.000 0.540 635 E N 1.132 121.351 120.200 0.030 0.000 2.452 635 E HA -0.014 4.348 4.350 0.019 0.000 0.261 635 E C 1.067 177.764 176.600 0.163 0.000 0.987 635 E CA 0.244 56.681 56.400 0.061 0.000 0.926 635 E CB 1.317 31.034 29.700 0.028 0.000 0.934 635 E HN 0.296 nan 8.360 nan 0.000 0.452 636 L N 2.868 124.162 121.223 0.119 0.000 2.109 636 L HA -0.009 4.342 4.340 0.019 0.000 0.207 636 L C 1.215 178.101 176.870 0.026 0.000 1.086 636 L CA 0.729 55.628 54.840 0.098 0.000 0.760 636 L CB -0.134 41.952 42.059 0.044 0.000 0.910 636 L HN 0.437 nan 8.230 nan 0.000 0.437 637 I N 2.035 122.613 120.570 0.014 0.000 2.436 637 I HA 0.024 4.205 4.170 0.019 0.000 0.289 637 I C -1.020 175.103 176.117 0.010 0.000 1.083 637 I CA -1.434 59.862 61.300 -0.006 0.000 1.372 637 I CB 0.846 38.838 38.000 -0.013 0.000 1.408 637 I HN -0.103 nan 8.210 nan 0.000 0.516 638 P HA -0.197 nan 4.420 nan 0.000 0.216 638 P C 0.965 178.274 177.300 0.015 0.000 1.150 638 P CA 1.435 64.545 63.100 0.017 0.000 0.843 638 P CB 0.272 31.973 31.700 0.001 0.000 0.787 639 E N -0.186 120.015 120.200 0.002 0.000 2.338 639 E HA -0.104 4.257 4.350 0.019 0.000 0.197 639 E C 1.713 178.317 176.600 0.007 0.000 1.007 639 E CA 0.974 57.375 56.400 0.002 0.000 0.849 639 E CB -0.470 29.226 29.700 -0.006 0.000 0.774 639 E HN 0.378 nan 8.360 nan 0.000 0.506 640 K N -0.077 120.328 120.400 0.009 0.000 2.367 640 K HA 0.131 4.462 4.320 0.019 0.000 0.194 640 K C 0.656 177.264 176.600 0.014 0.000 1.027 640 K CA -0.256 56.036 56.287 0.008 0.000 1.075 640 K CB 0.461 32.962 32.500 0.003 0.000 0.845 640 K HN -0.068 nan 8.250 nan 0.000 0.529 641 R N 1.454 121.969 120.500 0.025 0.000 2.643 641 R HA 0.158 4.510 4.340 0.019 0.000 0.270 641 R C -0.418 175.894 176.300 0.020 0.000 1.061 641 R CA -0.139 55.979 56.100 0.030 0.000 1.107 641 R CB 0.545 30.886 30.300 0.068 0.000 0.999 641 R HN 0.045 nan 8.270 nan 0.000 0.460 642 A N 2.649 125.468 122.820 -0.003 0.000 2.531 642 A HA 0.112 4.444 4.320 0.019 0.000 0.236 642 A C 0.300 177.903 177.584 0.033 0.000 1.062 642 A CA 0.226 52.264 52.037 0.002 0.000 0.760 642 A CB 0.087 19.058 19.000 -0.048 0.000 0.995 642 A HN 0.847 nan 8.150 nan 0.000 0.501 643 T N -0.910 113.679 114.554 0.058 0.000 2.881 643 T HA 0.563 4.924 4.350 0.019 0.000 0.278 643 T C 1.328 176.098 174.700 0.117 0.000 0.982 643 T CA -0.097 62.061 62.100 0.097 0.000 0.989 643 T CB 1.267 70.193 68.868 0.097 0.000 1.058 643 T HN 1.220 nan 8.240 nan 0.000 0.529 644 A N 0.858 123.779 122.820 0.168 0.000 1.902 644 A HA 0.171 4.503 4.320 0.019 0.000 0.217 644 A C 2.645 180.310 177.584 0.135 0.000 1.181 644 A CA 1.883 54.008 52.037 0.147 0.000 0.623 644 A CB -1.604 17.473 19.000 0.129 0.000 0.818 644 A HN 1.251 nan 8.150 nan 0.000 0.443 645 A N -0.061 122.836 122.820 0.128 0.000 1.908 645 A HA -0.220 4.112 4.320 0.019 0.000 0.218 645 A C 1.918 179.575 177.584 0.121 0.000 1.181 645 A CA 1.802 53.909 52.037 0.116 0.000 0.627 645 A CB -0.589 18.473 19.000 0.103 0.000 0.818 645 A HN 0.662 nan 8.150 nan 0.000 0.445 646 E N -0.921 119.347 120.200 0.113 0.000 2.072 646 E HA -0.168 4.194 4.350 0.019 0.000 0.191 646 E C 2.065 178.764 176.600 0.165 0.000 0.985 646 E CA 1.212 57.682 56.400 0.117 0.000 0.801 646 E CB -0.393 29.360 29.700 0.089 0.000 0.750 646 E HN 0.682 nan 8.360 nan 0.000 0.452 647 C N 0.822 120.217 119.300 0.158 0.000 2.425 647 C HA -0.094 4.377 4.460 0.019 0.000 0.277 647 C C 2.515 177.729 174.990 0.374 0.000 1.280 647 C CA 0.428 59.587 59.018 0.235 0.000 1.744 647 C CB -0.858 26.971 27.740 0.149 0.000 1.989 647 C HN 0.400 nan 8.230 nan 0.000 0.491 648 L N 0.159 121.538 121.223 0.260 0.000 2.362 648 L HA -0.099 4.253 4.340 0.019 0.000 0.219 648 L C 2.550 179.544 176.870 0.208 0.000 1.134 648 L CA 1.217 56.194 54.840 0.228 0.000 0.807 648 L CB -0.455 41.698 42.059 0.157 0.000 0.927 648 L HN 0.383 nan 8.230 nan 0.000 0.447 649 R N -1.966 118.658 120.500 0.207 0.000 2.317 649 R HA 0.050 4.401 4.340 0.019 0.000 0.208 649 R C 0.554 176.967 176.300 0.189 0.000 0.914 649 R CA -0.174 56.022 56.100 0.160 0.000 1.060 649 R CB -0.037 30.333 30.300 0.115 0.000 1.015 649 R HN 0.257 nan 8.270 nan 0.000 0.498 650 H N 3.151 122.358 119.070 0.227 0.000 2.886 650 H HA 0.042 4.611 4.556 0.021 0.000 0.329 650 H C -1.419 174.058 175.328 0.248 0.000 1.044 650 H CA -1.506 54.712 56.048 0.284 0.000 1.456 650 H CB 1.564 31.623 29.762 0.495 0.000 1.464 650 H HN -0.077 nan 8.280 nan 0.000 0.573 651 P HA -0.174 nan 4.420 nan 0.000 0.221 651 P C 1.591 179.058 177.300 0.278 0.000 1.145 651 P CA 0.891 64.060 63.100 0.115 0.000 0.795 651 P CB -0.120 31.583 31.700 0.005 0.000 0.775 652 W N 1.175 122.713 121.300 0.397 0.000 2.350 652 W HA -0.131 4.538 4.660 0.016 0.000 0.289 652 W C 2.157 178.635 176.519 -0.069 0.000 1.215 652 W CA 1.234 58.668 57.345 0.148 0.000 1.236 652 W CB -0.884 28.606 29.460 0.050 0.000 1.130 652 W HN -0.207 nan 8.180 nan 0.000 0.541 653 L N 0.827 122.048 121.223 -0.004 0.000 2.093 653 L HA -0.221 4.130 4.340 0.019 0.000 0.208 653 L C 1.627 178.356 176.870 -0.236 0.000 1.085 653 L CA 1.876 56.586 54.840 -0.216 0.000 0.755 653 L CB -1.049 41.010 42.059 -0.001 0.000 0.904 653 L HN 0.163 nan 8.230 nan 0.000 0.435 654 N N -1.261 117.365 118.700 -0.123 0.000 2.313 654 N HA 0.016 4.767 4.740 0.019 0.000 0.207 654 N C 0.485 175.903 175.510 -0.153 0.000 1.141 654 N CA 0.266 53.247 53.050 -0.115 0.000 0.830 654 N CB 0.214 38.672 38.487 -0.047 0.000 1.008 654 N HN 0.139 nan 8.380 nan 0.000 0.481 655 S N 0.000 115.549 115.700 -0.251 0.000 2.498 655 S HA 0.000 4.481 4.470 0.019 0.000 0.327 655 S CA 0.000 58.043 58.200 -0.261 0.000 1.107 655 S CB 0.000 63.006 63.200 -0.324 0.000 0.593 655 S HN 0.000 nan 8.310 nan 0.000 0.517