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 1g93_1_A DATA FIRST_RESID 82 DATA SEQUENCE KLKLSDWFNP FKRPEVVTMT KWKAPVVWEG TYNRAVLDNY YAKQKITVGL DATA SEQUENCE TVFAVGRYIE HYLEEFLTSA NKHFMVGHPV IFYIMVDDVS RMPLIELGPL DATA SEQUENCE RSFKVFKIKP EKRWQDISMM RMKTIGEHIV AHIQHEVDFL FCMDVDQVFQ DATA SEQUENCE DKFGVETLGE SVAQLQAWWY KADPNDFTYE RRKESAAYIP FGEGDFYYHA DATA SEQUENCE AIFGGTPTQV LNITQECFKG ILKDKKNDIE AQWHDESHLN KYFLLNKPTK DATA SEQUENCE ILSPEYCWDY HIGLPADIKL VKMSWQT 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 82 K HA 0.000 nan 4.320 nan 0.000 0.191 82 K C 0.000 176.612 176.600 0.019 0.000 0.988 82 K CA 0.000 56.348 56.287 0.102 0.000 0.838 82 K CB 0.000 32.570 32.500 0.117 0.000 1.064 83 L N 0.438 121.625 121.223 -0.059 0.000 2.409 83 L HA 0.655 4.995 4.340 0.000 0.000 0.272 83 L C -1.363 175.481 176.870 -0.043 0.000 0.980 83 L CA -0.182 54.497 54.840 -0.268 0.000 0.826 83 L CB 1.825 43.461 42.059 -0.704 0.000 1.268 83 L HN 0.236 nan 8.230 nan 0.000 0.407 84 K N 3.957 124.366 120.400 0.014 0.000 2.259 84 K HA 0.372 4.692 4.320 0.000 0.000 0.249 84 K C 0.721 177.424 176.600 0.171 0.000 0.942 84 K CA -0.586 55.758 56.287 0.094 0.000 0.816 84 K CB 1.987 34.518 32.500 0.052 0.000 1.155 84 K HN 0.769 nan 8.250 nan 0.000 0.428 85 L N 1.686 123.003 121.223 0.157 0.000 2.010 85 L HA -0.329 4.011 4.340 0.000 0.000 0.219 85 L C 2.108 178.868 176.870 -0.184 0.000 1.077 85 L CA 2.581 57.432 54.840 0.018 0.000 0.773 85 L CB -0.539 41.545 42.059 0.041 0.000 0.892 85 L HN 0.819 nan 8.230 nan 0.000 0.436 86 S N -1.487 114.170 115.700 -0.071 0.000 2.537 86 S HA -0.160 4.310 4.470 0.000 0.000 0.240 86 S C 1.362 175.934 174.600 -0.046 0.000 0.981 86 S CA 1.157 59.308 58.200 -0.082 0.000 0.948 86 S CB -0.603 62.572 63.200 -0.043 0.000 0.759 86 S HN 0.432 nan 8.310 nan 0.000 0.531 87 D N 1.452 121.862 120.400 0.017 0.000 2.123 87 D HA -0.036 4.604 4.640 0.000 0.000 0.200 87 D C 1.744 178.149 176.300 0.176 0.000 0.976 87 D CA 1.265 55.320 54.000 0.092 0.000 0.831 87 D CB -0.274 40.596 40.800 0.117 0.000 0.974 87 D HN 0.857 nan 8.370 nan 0.000 0.469 88 W N -1.299 120.046 121.300 0.075 0.000 2.741 88 W HA 0.341 5.001 4.660 0.000 0.000 0.317 88 W C -0.534 176.153 176.519 0.280 0.000 1.029 88 W CA -0.534 56.893 57.345 0.137 0.000 1.511 88 W CB -0.152 29.372 29.460 0.107 0.000 1.025 88 W HN -0.264 nan 8.180 nan 0.000 0.554 89 F N 4.712 124.172 119.950 -0.818 0.000 2.449 89 F HA 0.403 4.930 4.527 0.000 0.000 0.342 89 F C -0.683 174.923 175.800 -0.322 0.000 1.127 89 F CA -2.384 55.156 58.000 -0.767 0.000 0.975 89 F CB 0.955 39.079 39.000 -1.460 0.000 1.146 89 F HN 0.018 nan 8.300 nan 0.000 0.444 90 N N 6.399 124.816 118.700 -0.470 0.000 2.626 90 N HA 0.468 5.208 4.740 0.000 0.000 0.249 90 N C -2.734 172.455 175.510 -0.536 0.000 1.021 90 N CA -1.751 51.068 53.050 -0.386 0.000 0.886 90 N CB 2.126 40.542 38.487 -0.118 0.000 1.149 90 N HN 0.147 nan 8.380 nan 0.000 0.517 91 P HA -0.110 nan 4.420 nan 0.000 0.215 91 P C 0.443 177.503 177.300 -0.400 0.000 1.153 91 P CA 1.035 63.718 63.100 -0.695 0.000 0.853 91 P CB -0.030 31.201 31.700 -0.782 0.000 0.788 92 F N -0.269 119.526 119.950 -0.257 0.000 2.481 92 F HA -0.124 4.404 4.527 0.000 0.000 0.297 92 F C 2.075 177.790 175.800 -0.141 0.000 1.095 92 F CA 0.847 58.745 58.000 -0.170 0.000 1.465 92 F CB -1.065 37.848 39.000 -0.146 0.000 1.098 92 F HN -0.128 nan 8.300 nan 0.000 0.585 93 K N 0.946 121.351 120.400 0.008 0.000 2.365 93 K HA 0.011 4.331 4.320 0.000 0.000 0.199 93 K C 0.076 176.651 176.600 -0.042 0.000 1.045 93 K CA 0.682 56.963 56.287 -0.011 0.000 0.962 93 K CB 0.102 32.594 32.500 -0.014 0.000 0.759 93 K HN 0.233 nan 8.250 nan 0.000 0.469 94 R N 0.324 120.770 120.500 -0.090 0.000 2.797 94 R HA 0.143 4.484 4.340 0.000 0.000 0.274 94 R C -2.219 173.951 176.300 -0.218 0.000 1.652 94 R CA -1.013 54.996 56.100 -0.152 0.000 1.175 94 R CB 1.659 31.857 30.300 -0.171 0.000 1.283 94 R HN -0.066 nan 8.270 nan 0.000 0.513 95 P HA -0.112 nan 4.420 nan 0.000 0.222 95 P C 0.948 178.139 177.300 -0.183 0.000 1.157 95 P CA 0.858 63.843 63.100 -0.192 0.000 0.816 95 P CB 0.453 32.082 31.700 -0.119 0.000 0.813 96 E N 1.556 121.649 120.200 -0.177 0.000 2.265 96 E HA -0.055 4.295 4.350 0.000 0.000 0.196 96 E C 0.972 177.445 176.600 -0.211 0.000 0.996 96 E CA 0.878 57.179 56.400 -0.166 0.000 0.832 96 E CB -1.142 28.470 29.700 -0.148 0.000 0.756 96 E HN 0.212 nan 8.360 nan 0.000 0.491 97 V N -1.618 118.087 119.914 -0.348 0.000 3.096 97 V HA 0.517 4.637 4.120 0.000 0.000 0.319 97 V C 0.229 176.153 176.094 -0.282 0.000 1.103 97 V CA -1.002 61.027 62.300 -0.452 0.000 1.016 97 V CB 1.793 32.882 31.823 -1.224 0.000 1.090 97 V HN -0.039 nan 8.190 nan 0.000 0.449 98 V N 3.039 122.930 119.914 -0.039 0.000 2.405 98 V HA 0.363 4.483 4.120 0.000 0.000 0.264 98 V C 1.267 177.521 176.094 0.266 0.000 1.048 98 V CA 1.008 63.388 62.300 0.134 0.000 0.966 98 V CB 0.621 32.614 31.823 0.283 0.000 1.015 98 V HN 1.337 nan 8.190 nan 0.000 0.477 99 T N 4.183 118.820 114.554 0.137 0.000 3.040 99 T HA 0.390 4.740 4.350 0.000 0.000 0.250 99 T C 0.485 175.328 174.700 0.238 0.000 1.058 99 T CA -0.069 62.193 62.100 0.270 0.000 0.988 99 T CB 0.167 69.106 68.868 0.118 0.000 0.993 99 T HN 0.483 nan 8.240 nan 0.000 0.519 100 M N 2.008 121.670 119.600 0.103 0.000 2.618 100 M HA 0.458 4.938 4.480 0.000 0.000 0.281 100 M C -1.036 175.237 176.300 -0.045 0.000 1.267 100 M CA -0.434 54.882 55.300 0.027 0.000 0.845 100 M CB 2.572 35.167 32.600 -0.009 0.000 1.732 100 M HN 0.328 nan 8.290 nan 0.000 0.461 101 T N -2.180 112.247 114.554 -0.211 0.000 2.924 101 T HA 0.496 4.846 4.350 0.000 0.000 0.291 101 T C 0.660 175.229 174.700 -0.218 0.000 1.045 101 T CA -0.826 61.072 62.100 -0.337 0.000 1.015 101 T CB 1.898 70.129 68.868 -1.062 0.000 1.103 101 T HN 0.708 nan 8.240 nan 0.000 0.496 102 K N 0.065 120.448 120.400 -0.029 0.000 2.293 102 K HA -0.114 4.206 4.320 0.000 0.000 0.204 102 K C 0.833 177.567 176.600 0.224 0.000 1.045 102 K CA 1.842 58.209 56.287 0.134 0.000 0.933 102 K CB -0.235 32.406 32.500 0.235 0.000 0.736 102 K HN 0.880 nan 8.250 nan 0.000 0.463 103 W N 0.354 121.729 121.300 0.124 0.000 3.067 103 W HA 0.308 4.968 4.660 0.000 0.000 0.417 103 W C -0.359 176.218 176.519 0.097 0.000 1.029 103 W CA -0.723 56.683 57.345 0.102 0.000 1.992 103 W CB 0.478 29.999 29.460 0.101 0.000 1.122 103 W HN -0.173 nan 8.180 nan 0.000 0.681 104 K N -0.856 119.535 120.400 -0.015 0.000 3.500 104 K HA -0.233 4.087 4.320 0.000 0.000 0.313 104 K C 0.343 176.918 176.600 -0.041 0.000 1.338 104 K CA 1.298 57.587 56.287 0.003 0.000 0.963 104 K CB -2.160 30.399 32.500 0.098 0.000 1.267 104 K HN 0.495 nan 8.250 nan 0.000 0.448 105 A N 2.232 124.897 122.820 -0.258 0.000 2.331 105 A HA 0.531 4.852 4.320 0.000 0.000 0.283 105 A C -1.899 175.594 177.584 -0.152 0.000 1.142 105 A CA -1.052 50.879 52.037 -0.177 0.000 0.812 105 A CB 0.481 19.346 19.000 -0.224 0.000 1.074 105 A HN -0.033 nan 8.150 nan 0.000 0.497 106 P HA 0.378 nan 4.420 nan 0.000 0.279 106 P C -0.886 176.359 177.300 -0.091 0.000 1.252 106 P CA -0.288 62.800 63.100 -0.019 0.000 0.811 106 P CB 1.338 32.933 31.700 -0.176 0.000 1.035 107 V N 2.213 122.127 119.914 0.001 0.000 2.409 107 V HA 0.131 4.252 4.120 0.000 0.000 0.290 107 V C 0.281 176.393 176.094 0.030 0.000 1.017 107 V CA -0.826 61.472 62.300 -0.005 0.000 0.841 107 V CB 1.769 33.695 31.823 0.171 0.000 1.003 107 V HN 0.251 nan 8.190 nan 0.000 0.426 108 V N 4.804 124.604 119.914 -0.189 0.000 2.470 108 V HA 0.288 4.408 4.120 0.000 0.000 0.276 108 V C -0.447 175.656 176.094 0.014 0.000 1.040 108 V CA -0.079 62.173 62.300 -0.080 0.000 1.008 108 V CB 0.349 32.056 31.823 -0.193 0.000 0.990 108 V HN 0.846 nan 8.190 nan 0.000 0.477 109 W N 2.004 123.473 121.300 0.283 0.000 2.781 109 W HA 0.576 5.236 4.660 0.000 0.000 0.345 109 W C 0.204 176.914 176.519 0.318 0.000 1.085 109 W CA -0.963 56.535 57.345 0.255 0.000 1.198 109 W CB 1.001 30.558 29.460 0.161 0.000 1.423 109 W HN 0.482 nan 8.180 nan 0.000 0.532 110 E N 0.536 121.007 120.200 0.452 0.000 2.467 110 E HA 0.282 4.633 4.350 0.000 0.000 0.264 110 E C 1.322 178.020 176.600 0.163 0.000 1.020 110 E CA 2.118 58.698 56.400 0.300 0.000 0.945 110 E CB 0.408 30.191 29.700 0.139 0.000 0.942 110 E HN 0.712 nan 8.360 nan 0.000 0.449 111 G N 2.713 111.462 108.800 -0.084 0.000 2.284 111 G HA2 -0.373 3.587 3.960 0.000 0.000 0.261 111 G HA3 -0.373 3.587 3.960 0.000 0.000 0.261 111 G C 1.003 175.871 174.900 -0.054 0.000 0.997 111 G CA 1.353 46.386 45.100 -0.112 0.000 0.621 111 G HN 0.952 nan 8.290 nan 0.000 0.534 112 T N -1.836 112.792 114.554 0.123 0.000 3.129 112 T HA 0.477 4.827 4.350 0.000 0.000 0.251 112 T C 0.715 175.660 174.700 0.409 0.000 1.117 112 T CA 1.078 63.355 62.100 0.294 0.000 1.034 112 T CB -0.129 69.156 68.868 0.695 0.000 0.968 112 T HN 1.420 nan 8.240 nan 0.000 0.526 113 Y N -0.571 119.941 120.300 0.352 0.000 2.570 113 Y HA 0.637 5.187 4.550 0.000 0.000 0.345 113 Y C -0.698 175.386 175.900 0.306 0.000 1.014 113 Y CA -2.361 55.987 58.100 0.414 0.000 1.063 113 Y CB 1.049 39.797 38.460 0.479 0.000 1.272 113 Y HN -0.027 nan 8.280 nan 0.000 0.477 114 N N 2.645 121.657 118.700 0.519 0.000 2.621 114 N HA 0.217 4.957 4.740 0.000 0.000 0.237 114 N C 0.577 176.329 175.510 0.404 0.000 0.997 114 N CA -0.401 52.858 53.050 0.349 0.000 0.918 114 N CB 0.663 39.312 38.487 0.270 0.000 1.122 114 N HN 0.868 nan 8.380 nan 0.000 0.510 115 R N 3.002 123.753 120.500 0.418 0.000 2.066 115 R HA -0.059 4.282 4.340 0.000 0.000 0.232 115 R C 2.055 178.488 176.300 0.221 0.000 1.131 115 R CA 1.905 58.196 56.100 0.318 0.000 0.955 115 R CB -0.182 30.308 30.300 0.318 0.000 0.851 115 R HN 0.647 nan 8.270 nan 0.000 0.432 116 A N 0.095 123.030 122.820 0.191 0.000 1.896 116 A HA -0.222 4.099 4.320 0.000 0.000 0.220 116 A C 2.281 179.954 177.584 0.148 0.000 1.206 116 A CA 2.217 54.343 52.037 0.148 0.000 0.647 116 A CB -1.043 18.027 19.000 0.118 0.000 0.828 116 A HN 0.236 nan 8.150 nan 0.000 0.455 117 V N -0.134 119.873 119.914 0.155 0.000 2.343 117 V HA -0.256 3.864 4.120 0.000 0.000 0.247 117 V C 2.577 178.754 176.094 0.139 0.000 1.051 117 V CA 2.015 64.398 62.300 0.139 0.000 1.036 117 V CB -0.741 31.165 31.823 0.140 0.000 0.654 117 V HN 0.562 nan 8.190 nan 0.000 0.451 118 L N -0.545 120.765 121.223 0.145 0.000 2.056 118 L HA -0.152 4.188 4.340 0.000 0.000 0.207 118 L C 2.413 179.418 176.870 0.225 0.000 1.078 118 L CA 1.408 56.316 54.840 0.112 0.000 0.749 118 L CB -0.740 41.354 42.059 0.058 0.000 0.901 118 L HN 0.311 nan 8.230 nan 0.000 0.433 119 D N 0.107 120.648 120.400 0.235 0.000 2.106 119 D HA -0.234 4.406 4.640 0.000 0.000 0.191 119 D C 1.981 178.454 176.300 0.288 0.000 0.997 119 D CA 1.196 55.392 54.000 0.327 0.000 0.834 119 D CB -0.265 40.690 40.800 0.258 0.000 0.956 119 D HN 0.217 nan 8.370 nan 0.000 0.448 120 N N -0.353 118.457 118.700 0.184 0.000 2.069 120 N HA -0.206 4.534 4.740 0.000 0.000 0.191 120 N C 1.972 177.560 175.510 0.130 0.000 1.031 120 N CA 0.875 54.006 53.050 0.134 0.000 0.852 120 N CB -0.349 38.205 38.487 0.112 0.000 1.018 120 N HN 0.249 nan 8.380 nan 0.000 0.423 121 Y N 0.567 120.851 120.300 -0.028 0.000 2.128 121 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 121 Y C 1.993 177.803 175.900 -0.151 0.000 1.154 121 Y CA 1.751 59.764 58.100 -0.145 0.000 1.149 121 Y CB -0.812 37.463 38.460 -0.309 0.000 0.976 121 Y HN 0.137 nan 8.280 nan 0.000 0.505 122 Y N -0.685 119.617 120.300 0.004 0.000 2.263 122 Y HA -0.096 4.454 4.550 0.000 0.000 0.292 122 Y C 2.642 178.560 175.900 0.030 0.000 1.130 122 Y CA 0.703 58.757 58.100 -0.077 0.000 1.179 122 Y CB -0.558 37.865 38.460 -0.062 0.000 0.998 122 Y HN 0.229 nan 8.280 nan 0.000 0.532 123 A N 0.541 123.537 122.820 0.292 0.000 1.940 123 A HA -0.233 4.087 4.320 0.000 0.000 0.219 123 A C 2.090 179.704 177.584 0.050 0.000 1.176 123 A CA 1.798 53.931 52.037 0.160 0.000 0.631 123 A CB -0.494 18.537 19.000 0.053 0.000 0.814 123 A HN 0.389 nan 8.150 nan 0.000 0.446 124 K N -0.637 119.761 120.400 -0.003 0.000 2.063 124 K HA -0.193 4.127 4.320 0.000 0.000 0.208 124 K C 2.026 178.590 176.600 -0.059 0.000 1.048 124 K CA 1.737 57.998 56.287 -0.043 0.000 0.928 124 K CB -0.183 32.273 32.500 -0.073 0.000 0.713 124 K HN 0.583 nan 8.250 nan 0.000 0.442 125 Q N 0.603 120.343 119.800 -0.100 0.000 2.482 125 Q HA 0.002 4.342 4.340 0.000 0.000 0.209 125 Q C -0.495 175.509 176.000 0.006 0.000 0.961 125 Q CA 0.277 56.037 55.803 -0.072 0.000 0.945 125 Q CB 0.144 28.811 28.738 -0.119 0.000 1.012 125 Q HN 0.116 nan 8.270 nan 0.000 0.515 126 K N 0.336 120.756 120.400 0.033 0.000 3.148 126 K HA -0.217 4.104 4.320 0.000 0.000 0.267 126 K C -0.608 176.031 176.600 0.066 0.000 0.996 126 K CA 0.004 56.318 56.287 0.046 0.000 0.737 126 K CB -1.417 31.094 32.500 0.019 0.000 1.308 126 K HN 0.197 nan 8.250 nan 0.000 0.470 127 I N 0.711 121.350 120.570 0.115 0.000 2.696 127 I HA 0.031 4.201 4.170 0.000 0.000 0.284 127 I C 0.807 176.980 176.117 0.092 0.000 1.129 127 I CA 0.897 62.264 61.300 0.112 0.000 1.410 127 I CB 1.240 39.338 38.000 0.164 0.000 1.399 127 I HN 0.227 nan 8.210 nan 0.000 0.579 128 T N 5.647 120.242 114.554 0.067 0.000 2.916 128 T HA 0.691 5.041 4.350 0.000 0.000 0.298 128 T C -1.162 173.589 174.700 0.086 0.000 1.031 128 T CA -0.647 61.491 62.100 0.064 0.000 0.993 128 T CB 1.001 69.899 68.868 0.049 0.000 1.045 128 T HN 0.245 nan 8.240 nan 0.000 0.454 129 V N 3.599 123.567 119.914 0.089 0.000 2.459 129 V HA 0.807 4.927 4.120 0.000 0.000 0.295 129 V C 1.040 177.294 176.094 0.266 0.000 1.029 129 V CA -0.614 61.789 62.300 0.172 0.000 0.874 129 V CB 1.534 33.412 31.823 0.092 0.000 0.985 129 V HN 1.169 nan 8.190 nan 0.000 0.438 130 G N 3.450 112.460 108.800 0.350 0.000 2.410 130 G HA2 0.686 4.646 3.960 0.000 0.000 0.330 130 G HA3 0.686 4.646 3.960 0.000 0.000 0.330 130 G C -1.216 173.994 174.900 0.516 0.000 1.142 130 G CA -0.556 44.826 45.100 0.471 0.000 0.902 130 G HN 0.625 nan 8.290 nan 0.000 0.491 131 L N 2.014 123.542 121.223 0.509 0.000 2.441 131 L HA 0.461 4.801 4.340 0.000 0.000 0.270 131 L C 0.124 177.249 176.870 0.425 0.000 0.973 131 L CA -0.698 54.372 54.840 0.384 0.000 0.842 131 L CB 2.026 44.216 42.059 0.218 0.000 1.239 131 L HN 0.768 nan 8.230 nan 0.000 0.406 132 T N 1.207 115.926 114.554 0.275 0.000 2.902 132 T HA 0.683 5.033 4.350 0.000 0.000 0.283 132 T C -0.608 174.143 174.700 0.085 0.000 1.009 132 T CA -0.714 61.498 62.100 0.186 0.000 1.051 132 T CB 2.364 71.264 68.868 0.055 0.000 0.999 132 T HN 0.334 nan 8.240 nan 0.000 0.474 133 V N 2.768 122.677 119.914 -0.009 0.000 2.891 133 V HA 0.673 4.793 4.120 0.000 0.000 0.304 133 V C -2.046 173.995 176.094 -0.088 0.000 1.171 133 V CA -1.054 61.180 62.300 -0.110 0.000 0.943 133 V CB 1.751 33.305 31.823 -0.448 0.000 1.037 133 V HN 0.914 nan 8.190 nan 0.000 0.427 134 F N 4.213 124.054 119.950 -0.182 0.000 2.492 134 F HA 0.930 5.457 4.527 0.000 0.000 0.327 134 F C 0.447 176.188 175.800 -0.098 0.000 1.079 134 F CA -0.147 57.785 58.000 -0.113 0.000 0.967 134 F CB 2.349 41.285 39.000 -0.106 0.000 1.169 134 F HN 0.751 nan 8.300 nan 0.000 0.472 135 A N 2.332 125.239 122.820 0.145 0.000 2.550 135 A HA 0.615 4.935 4.320 0.000 0.000 0.282 135 A C -1.723 175.932 177.584 0.117 0.000 1.071 135 A CA -0.621 51.493 52.037 0.128 0.000 0.838 135 A CB 0.828 19.895 19.000 0.112 0.000 1.361 135 A HN 0.994 nan 8.150 nan 0.000 0.408 136 V N 1.650 121.627 119.914 0.106 0.000 2.769 136 V HA 0.970 5.091 4.120 0.000 0.000 0.312 136 V C 0.630 176.787 176.094 0.105 0.000 1.061 136 V CA 0.910 63.264 62.300 0.089 0.000 0.931 136 V CB 1.103 32.969 31.823 0.071 0.000 1.010 136 V HN 2.908 nan 8.190 nan 0.000 0.433 137 G N 5.392 114.249 108.800 0.095 0.000 2.528 137 G HA2 -0.256 3.705 3.960 0.000 0.000 0.262 137 G HA3 -0.256 3.705 3.960 0.000 0.000 0.262 137 G C 0.704 175.673 174.900 0.114 0.000 1.200 137 G CA 0.482 45.644 45.100 0.104 0.000 0.951 137 G HN 1.066 nan 8.290 nan 0.000 0.566 138 R N -0.675 119.913 120.500 0.147 0.000 2.127 138 R HA -0.078 4.262 4.340 0.000 0.000 0.238 138 R C 2.360 178.692 176.300 0.054 0.000 1.134 138 R CA 2.150 58.267 56.100 0.029 0.000 0.975 138 R CB -0.680 29.691 30.300 0.119 0.000 0.865 138 R HN 0.686 nan 8.270 nan 0.000 0.447 139 Y N 1.105 121.473 120.300 0.114 0.000 2.298 139 Y HA -0.207 4.343 4.550 0.000 0.000 0.287 139 Y C 2.415 178.411 175.900 0.161 0.000 1.164 139 Y CA 0.729 58.996 58.100 0.278 0.000 1.229 139 Y CB -0.342 38.303 38.460 0.309 0.000 0.977 139 Y HN -0.008 nan 8.280 nan 0.000 0.538 140 I N 0.332 121.018 120.570 0.192 0.000 2.076 140 I HA -0.318 3.853 4.170 0.000 0.000 0.237 140 I C 2.324 178.448 176.117 0.012 0.000 1.059 140 I CA 1.793 63.149 61.300 0.094 0.000 1.317 140 I CB -0.488 37.542 38.000 0.050 0.000 1.037 140 I HN 0.316 nan 8.210 nan 0.000 0.398 141 E N 0.151 120.284 120.200 -0.111 0.000 2.274 141 E HA -0.186 4.164 4.350 0.000 0.000 0.194 141 E C 1.801 178.297 176.600 -0.172 0.000 0.996 141 E CA 1.137 57.445 56.400 -0.154 0.000 0.840 141 E CB -0.566 29.014 29.700 -0.201 0.000 0.772 141 E HN 0.616 nan 8.360 nan 0.000 0.491 142 H N -0.722 118.215 119.070 -0.222 0.000 2.448 142 H HA 0.077 4.634 4.556 0.000 0.000 0.292 142 H C 0.754 175.735 175.328 -0.578 0.000 1.035 142 H CA 1.043 56.763 56.048 -0.547 0.000 1.349 142 H CB 0.077 29.233 29.762 -1.009 0.000 1.425 142 H HN 0.346 nan 8.280 nan 0.000 0.539 143 Y N -1.679 118.678 120.300 0.095 0.000 2.476 143 Y HA 0.160 4.710 4.550 0.000 0.000 0.274 143 Y C 2.293 178.254 175.900 0.101 0.000 1.120 143 Y CA -0.293 57.859 58.100 0.086 0.000 1.214 143 Y CB 0.442 38.943 38.460 0.069 0.000 1.285 143 Y HN -0.101 nan 8.280 nan 0.000 0.520 144 L N 1.281 122.640 121.223 0.225 0.000 1.997 144 L HA -0.315 4.025 4.340 0.000 0.000 0.216 144 L C 2.476 179.429 176.870 0.138 0.000 1.074 144 L CA 2.644 57.571 54.840 0.145 0.000 0.763 144 L CB -0.168 41.937 42.059 0.077 0.000 0.890 144 L HN 0.439 nan 8.230 nan 0.000 0.434 145 E N -0.344 119.907 120.200 0.086 0.000 2.110 145 E HA -0.293 4.057 4.350 0.000 0.000 0.193 145 E C 2.036 178.671 176.600 0.060 0.000 0.988 145 E CA 1.497 57.922 56.400 0.041 0.000 0.804 145 E CB -0.141 29.569 29.700 0.016 0.000 0.745 145 E HN 0.462 nan 8.360 nan 0.000 0.458 146 E N -0.653 119.614 120.200 0.112 0.000 2.152 146 E HA -0.160 4.190 4.350 0.000 0.000 0.192 146 E C 1.739 178.415 176.600 0.127 0.000 0.983 146 E CA 0.784 57.252 56.400 0.113 0.000 0.818 146 E CB -0.144 29.643 29.700 0.145 0.000 0.758 146 E HN 0.367 nan 8.360 nan 0.000 0.467 147 F N 1.264 121.234 119.950 0.034 0.000 2.075 147 F HA -0.188 4.340 4.527 0.000 0.000 0.297 147 F C 1.976 177.735 175.800 -0.069 0.000 1.113 147 F CA 1.401 59.403 58.000 0.004 0.000 1.218 147 F CB -0.246 38.738 39.000 -0.028 0.000 0.984 147 F HN -0.049 nan 8.300 nan 0.000 0.472 148 L N -0.551 120.663 121.223 -0.015 0.000 2.046 148 L HA -0.240 4.100 4.340 0.000 0.000 0.208 148 L C 2.376 179.070 176.870 -0.293 0.000 1.077 148 L CA 1.827 56.481 54.840 -0.310 0.000 0.747 148 L CB -1.275 40.642 42.059 -0.236 0.000 0.896 148 L HN 0.163 nan 8.230 nan 0.000 0.432 149 T N -0.776 113.692 114.554 -0.143 0.000 2.746 149 T HA -0.180 4.170 4.350 0.000 0.000 0.267 149 T C 2.149 176.788 174.700 -0.102 0.000 1.039 149 T CA 1.745 63.785 62.100 -0.100 0.000 1.142 149 T CB -0.184 68.658 68.868 -0.043 0.000 0.866 149 T HN 0.557 nan 8.240 nan 0.000 0.444 150 S N 1.591 117.252 115.700 -0.064 0.000 2.387 150 S HA 0.106 4.576 4.470 0.000 0.000 0.226 150 S C 2.428 176.983 174.600 -0.074 0.000 1.026 150 S CA 0.897 59.116 58.200 0.033 0.000 0.972 150 S CB -0.504 62.813 63.200 0.194 0.000 0.814 150 S HN 0.453 nan 8.310 nan 0.000 0.477 151 A N 2.943 125.596 122.820 -0.278 0.000 1.902 151 A HA -0.152 4.168 4.320 0.000 0.000 0.217 151 A C 2.236 179.691 177.584 -0.215 0.000 1.181 151 A CA 1.633 53.285 52.037 -0.642 0.000 0.623 151 A CB -1.290 17.186 19.000 -0.874 0.000 0.818 151 A HN 0.759 nan 8.150 nan 0.000 0.443 152 N N -0.154 118.481 118.700 -0.110 0.000 2.069 152 N HA -0.238 4.503 4.740 0.000 0.000 0.191 152 N C 1.853 177.340 175.510 -0.038 0.000 1.031 152 N CA 1.930 55.023 53.050 0.072 0.000 0.852 152 N CB -0.211 38.287 38.487 0.019 0.000 1.018 152 N HN 0.598 nan 8.380 nan 0.000 0.423 153 K N -0.967 119.329 120.400 -0.174 0.000 2.217 153 K HA -0.082 4.238 4.320 0.000 0.000 0.202 153 K C 0.997 177.352 176.600 -0.409 0.000 1.051 153 K CA 1.054 57.147 56.287 -0.323 0.000 0.952 153 K CB 0.110 32.321 32.500 -0.481 0.000 0.736 153 K HN 0.348 nan 8.250 nan 0.000 0.453 154 H N -2.050 116.978 119.070 -0.071 0.000 3.241 154 H HA 0.073 4.630 4.556 0.000 0.000 0.260 154 H C -0.789 174.486 175.328 -0.090 0.000 1.084 154 H CA -0.327 55.688 56.048 -0.054 0.000 1.203 154 H CB 0.275 30.049 29.762 0.019 0.000 1.524 154 H HN 0.037 nan 8.280 nan 0.000 0.521 155 F N 3.443 123.193 119.950 -0.334 0.000 2.390 155 F HA 0.247 4.774 4.527 0.000 0.000 0.361 155 F C 0.672 176.420 175.800 -0.088 0.000 1.124 155 F CA -0.739 57.053 58.000 -0.347 0.000 1.149 155 F CB 0.399 39.019 39.000 -0.634 0.000 1.160 155 F HN -0.041 nan 8.300 nan 0.000 0.501 156 M N 5.030 124.357 119.600 -0.455 0.000 2.302 156 M HA -0.191 4.290 4.480 0.000 0.000 0.200 156 M C -0.334 175.943 176.300 -0.038 0.000 0.366 156 M CA 0.313 55.388 55.300 -0.375 0.000 0.440 156 M CB -2.921 29.254 32.600 -0.708 0.000 1.475 156 M HN 0.208 nan 8.290 nan 0.000 0.905 157 V N 0.581 120.506 119.914 0.019 0.000 2.720 157 V HA 0.254 4.375 4.120 0.000 0.000 0.307 157 V C 1.796 177.918 176.094 0.048 0.000 1.071 157 V CA 1.957 64.279 62.300 0.037 0.000 1.199 157 V CB 0.773 32.623 31.823 0.046 0.000 0.900 157 V HN 1.029 nan 8.190 nan 0.000 0.494 158 G N 3.330 112.095 108.800 -0.059 0.000 2.179 158 G HA2 -0.196 3.764 3.960 0.000 0.000 0.260 158 G HA3 -0.196 3.764 3.960 0.000 0.000 0.260 158 G C 0.071 174.650 174.900 -0.535 0.000 0.977 158 G CA 0.228 45.189 45.100 -0.232 0.000 0.641 158 G HN 0.837 nan 8.290 nan 0.000 0.533 159 H N -0.213 118.820 119.070 -0.062 0.000 2.821 159 H HA 0.394 4.950 4.556 0.000 0.000 0.373 159 H C -2.741 172.541 175.328 -0.077 0.000 1.165 159 H CA -1.885 54.125 56.048 -0.063 0.000 1.154 159 H CB 2.113 31.823 29.762 -0.086 0.000 1.765 159 H HN 0.014 nan 8.280 nan 0.000 0.549 160 P HA -0.003 nan 4.420 nan 0.000 0.267 160 P C -0.568 176.718 177.300 -0.024 0.000 1.209 160 P CA -0.037 63.057 63.100 -0.010 0.000 0.763 160 P CB 0.527 32.229 31.700 0.004 0.000 0.816 161 V N 2.353 122.206 119.914 -0.102 0.000 2.841 161 V HA 0.631 4.751 4.120 0.000 0.000 0.310 161 V C -0.883 175.022 176.094 -0.315 0.000 1.090 161 V CA -0.893 61.317 62.300 -0.150 0.000 0.930 161 V CB 2.058 33.794 31.823 -0.146 0.000 1.014 161 V HN 0.255 nan 8.190 nan 0.000 0.425 162 I N 4.636 125.050 120.570 -0.260 0.000 2.406 162 I HA 0.488 4.658 4.170 0.000 0.000 0.290 162 I C -0.755 175.115 176.117 -0.412 0.000 0.999 162 I CA -0.302 60.773 61.300 -0.374 0.000 1.124 162 I CB 1.737 39.529 38.000 -0.348 0.000 1.289 162 I HN 0.586 nan 8.210 nan 0.000 0.441 163 F N 5.644 125.512 119.950 -0.136 0.000 2.411 163 F HA 0.327 4.854 4.527 0.000 0.000 0.355 163 F C -0.361 175.357 175.800 -0.136 0.000 1.117 163 F CA -0.617 57.354 58.000 -0.048 0.000 1.139 163 F CB 0.578 39.612 39.000 0.057 0.000 1.120 163 F HN 0.323 nan 8.300 nan 0.000 0.493 164 Y N 4.606 125.106 120.300 0.333 0.000 2.434 164 Y HA 0.421 4.971 4.550 0.000 0.000 0.341 164 Y C 0.062 176.031 175.900 0.115 0.000 0.965 164 Y CA -0.640 57.602 58.100 0.237 0.000 1.205 164 Y CB 0.458 39.020 38.460 0.169 0.000 1.121 164 Y HN 0.359 nan 8.280 nan 0.000 0.507 165 I N 4.958 125.678 120.570 0.250 0.000 2.312 165 I HA 0.249 4.420 4.170 0.000 0.000 0.290 165 I C -0.558 175.566 176.117 0.013 0.000 1.008 165 I CA -0.591 60.766 61.300 0.095 0.000 1.226 165 I CB 0.816 38.907 38.000 0.151 0.000 1.371 165 I HN 0.448 nan 8.210 nan 0.000 0.468 166 M N 8.069 127.527 119.600 -0.237 0.000 2.061 166 M HA 0.376 4.856 4.480 0.000 0.000 0.346 166 M C -0.300 175.921 176.300 -0.132 0.000 1.112 166 M CA -0.554 54.547 55.300 -0.333 0.000 1.021 166 M CB 1.136 33.071 32.600 -1.108 0.000 1.530 166 M HN 0.417 nan 8.290 nan 0.000 0.437 167 V N 0.566 120.474 119.914 -0.010 0.000 3.126 167 V HA 0.742 4.862 4.120 0.000 0.000 0.314 167 V C 0.206 176.333 176.094 0.056 0.000 1.138 167 V CA -0.726 61.596 62.300 0.036 0.000 1.034 167 V CB 2.062 33.910 31.823 0.042 0.000 1.075 167 V HN 0.790 nan 8.190 nan 0.000 0.442 168 D N -0.025 120.412 120.400 0.061 0.000 2.277 168 D HA 0.068 4.708 4.640 0.000 0.000 0.209 168 D C 0.216 176.545 176.300 0.048 0.000 0.970 168 D CA 0.876 54.911 54.000 0.059 0.000 0.874 168 D CB 0.346 41.182 40.800 0.060 0.000 0.982 168 D HN 0.715 nan 8.370 nan 0.000 0.504 169 D N 0.735 121.161 120.400 0.043 0.000 2.389 169 D HA 0.094 4.735 4.640 0.000 0.000 0.256 169 D C 1.352 177.671 176.300 0.032 0.000 1.239 169 D CA -0.641 53.379 54.000 0.034 0.000 0.925 169 D CB 1.762 42.579 40.800 0.030 0.000 1.145 169 D HN -0.122 nan 8.370 nan 0.000 0.542 170 V N 2.011 121.944 119.914 0.031 0.000 2.720 170 V HA -0.131 3.990 4.120 0.000 0.000 0.256 170 V C 1.780 177.889 176.094 0.025 0.000 1.082 170 V CA 2.000 64.318 62.300 0.029 0.000 1.101 170 V CB -0.951 30.885 31.823 0.021 0.000 0.693 170 V HN 0.519 nan 8.190 nan 0.000 0.479 171 S N 0.207 115.919 115.700 0.020 0.000 2.474 171 S HA -0.059 4.412 4.470 0.000 0.000 0.235 171 S C 1.952 176.561 174.600 0.014 0.000 0.997 171 S CA 1.055 59.265 58.200 0.016 0.000 0.949 171 S CB -0.594 62.613 63.200 0.012 0.000 0.766 171 S HN 0.696 nan 8.310 nan 0.000 0.517 172 R N -0.035 120.475 120.500 0.015 0.000 2.334 172 R HA 0.338 4.678 4.340 0.000 0.000 0.216 172 R C 0.238 176.545 176.300 0.012 0.000 0.905 172 R CA -0.165 55.940 56.100 0.009 0.000 1.064 172 R CB -0.025 30.278 30.300 0.006 0.000 1.046 172 R HN 0.495 nan 8.270 nan 0.000 0.508 173 M N 3.208 122.821 119.600 0.023 0.000 2.307 173 M HA 0.134 4.614 4.480 0.000 0.000 0.346 173 M C -2.193 174.116 176.300 0.016 0.000 1.552 173 M CA -1.544 53.773 55.300 0.029 0.000 1.116 173 M CB 0.547 33.179 32.600 0.052 0.000 1.889 173 M HN -0.221 nan 8.290 nan 0.000 0.460 174 P HA 0.140 nan 4.420 nan 0.000 0.276 174 P C -1.375 175.899 177.300 -0.043 0.000 1.230 174 P CA -0.016 63.074 63.100 -0.016 0.000 0.776 174 P CB 0.584 32.274 31.700 -0.018 0.000 0.888 175 L N 4.893 126.092 121.223 -0.040 0.000 2.297 175 L HA 0.402 4.742 4.340 0.000 0.000 0.277 175 L C 0.913 177.729 176.870 -0.090 0.000 1.040 175 L CA -0.909 53.888 54.840 -0.072 0.000 0.867 175 L CB 0.428 42.487 42.059 -0.000 0.000 1.244 175 L HN 0.371 nan 8.230 nan 0.000 0.433 176 I N -1.018 119.463 120.570 -0.148 0.000 2.934 176 I HA 0.406 4.576 4.170 0.000 0.000 0.315 176 I C 0.199 176.254 176.117 -0.102 0.000 0.997 176 I CA -0.644 60.591 61.300 -0.109 0.000 1.184 176 I CB 1.078 39.011 38.000 -0.112 0.000 1.400 176 I HN 0.507 nan 8.210 nan 0.000 0.549 177 E N 3.393 123.557 120.200 -0.061 0.000 2.152 177 E HA 0.341 4.691 4.350 0.000 0.000 0.285 177 E C -1.099 175.482 176.600 -0.031 0.000 1.043 177 E CA -0.571 55.807 56.400 -0.037 0.000 0.839 177 E CB 0.869 30.557 29.700 -0.020 0.000 1.069 177 E HN 0.542 nan 8.360 nan 0.000 0.399 178 L N 3.541 124.755 121.223 -0.014 0.000 2.418 178 L HA 0.395 4.735 4.340 0.000 0.000 0.265 178 L C 0.978 177.859 176.870 0.017 0.000 1.143 178 L CA -0.377 54.475 54.840 0.020 0.000 0.809 178 L CB 1.150 43.243 42.059 0.056 0.000 1.124 178 L HN 0.656 nan 8.230 nan 0.000 0.456 179 G N 1.555 110.366 108.800 0.018 0.000 2.671 179 G HA2 0.506 4.466 3.960 0.000 0.000 0.275 179 G HA3 0.506 4.466 3.960 0.000 0.000 0.275 179 G C -2.656 172.241 174.900 -0.004 0.000 1.368 179 G CA -1.227 43.874 45.100 0.001 0.000 1.044 179 G HN 0.364 nan 8.290 nan 0.000 0.543 180 P HA 0.176 nan 4.420 nan 0.000 0.264 180 P C 0.410 177.690 177.300 -0.033 0.000 1.183 180 P CA 0.379 63.465 63.100 -0.023 0.000 0.763 180 P CB 0.334 32.018 31.700 -0.026 0.000 0.807 181 L N -0.785 120.414 121.223 -0.039 0.000 4.496 181 L HA -0.277 4.063 4.340 0.000 0.000 0.419 181 L C 0.155 176.977 176.870 -0.081 0.000 1.139 181 L CA 0.736 55.544 54.840 -0.054 0.000 0.975 181 L CB -1.205 40.817 42.059 -0.061 0.000 2.099 181 L HN 0.485 nan 8.230 nan 0.000 0.818 182 R N 0.145 120.600 120.500 -0.076 0.000 2.599 182 R HA 0.804 5.144 4.340 0.000 0.000 0.295 182 R C -0.107 176.153 176.300 -0.067 0.000 0.963 182 R CA 0.156 56.168 56.100 -0.147 0.000 0.883 182 R CB 2.090 32.335 30.300 -0.093 0.000 1.171 182 R HN 0.233 nan 8.270 nan 0.000 0.450 183 S N 1.265 116.907 115.700 -0.095 0.000 2.671 183 S HA 0.835 5.305 4.470 0.000 0.000 0.277 183 S C -0.970 173.718 174.600 0.147 0.000 1.165 183 S CA -0.953 57.283 58.200 0.060 0.000 0.822 183 S CB 1.422 64.614 63.200 -0.014 0.000 1.150 183 S HN 0.558 nan 8.310 nan 0.000 0.479 184 F N -1.361 118.542 119.950 -0.080 0.000 2.754 184 F HA 0.870 5.397 4.527 0.000 0.000 0.320 184 F C -1.543 174.185 175.800 -0.119 0.000 1.156 184 F CA -1.165 56.793 58.000 -0.071 0.000 0.950 184 F CB 1.413 40.463 39.000 0.084 0.000 1.388 184 F HN 0.640 nan 8.300 nan 0.000 0.485 185 K N 1.694 121.941 120.400 -0.254 0.000 2.525 185 K HA 0.628 4.948 4.320 0.000 0.000 0.254 185 K C -1.949 174.499 176.600 -0.254 0.000 0.934 185 K CA -0.863 55.155 56.287 -0.448 0.000 0.802 185 K CB 3.164 35.487 32.500 -0.295 0.000 1.295 185 K HN 0.562 nan 8.250 nan 0.000 0.433 186 V N 3.201 122.858 119.914 -0.428 0.000 2.667 186 V HA 0.615 4.735 4.120 0.000 0.000 0.308 186 V C -0.914 174.875 176.094 -0.507 0.000 1.048 186 V CA -0.678 61.495 62.300 -0.211 0.000 0.928 186 V CB 1.252 33.051 31.823 -0.040 0.000 1.004 186 V HN 0.582 nan 8.190 nan 0.000 0.444 187 F N 1.769 121.709 119.950 -0.017 0.000 2.578 187 F HA 0.538 5.065 4.527 0.000 0.000 0.311 187 F C -0.096 175.693 175.800 -0.018 0.000 1.094 187 F CA -0.814 57.182 58.000 -0.006 0.000 0.923 187 F CB 2.177 41.175 39.000 -0.003 0.000 1.230 187 F HN 0.300 nan 8.300 nan 0.000 0.450 188 K N 4.596 125.118 120.400 0.203 0.000 2.234 188 K HA 0.678 4.998 4.320 0.000 0.000 0.277 188 K C -0.962 175.711 176.600 0.122 0.000 1.038 188 K CA -0.374 55.984 56.287 0.119 0.000 0.888 188 K CB 0.651 33.200 32.500 0.082 0.000 1.091 188 K HN 0.644 nan 8.250 nan 0.000 0.467 189 I N -0.169 120.456 120.570 0.093 0.000 2.750 189 I HA 0.463 4.633 4.170 0.000 0.000 0.308 189 I C -0.724 175.439 176.117 0.077 0.000 1.016 189 I CA -1.190 60.165 61.300 0.091 0.000 1.098 189 I CB 1.720 39.784 38.000 0.106 0.000 1.279 189 I HN 0.345 nan 8.210 nan 0.000 0.454 190 K N 3.711 124.151 120.400 0.068 0.000 2.312 190 K HA 0.329 4.649 4.320 0.000 0.000 0.287 190 K C -2.290 174.341 176.600 0.053 0.000 1.062 190 K CA -1.393 54.925 56.287 0.052 0.000 0.934 190 K CB 0.389 32.913 32.500 0.040 0.000 1.027 190 K HN 0.486 nan 8.250 nan 0.000 0.478 191 P HA 0.066 nan 4.420 nan 0.000 0.281 191 P C -0.701 176.618 177.300 0.031 0.000 1.286 191 P CA -0.227 62.900 63.100 0.044 0.000 0.772 191 P CB 0.810 32.538 31.700 0.047 0.000 0.862 192 E N 3.317 123.529 120.200 0.019 0.000 2.404 192 E HA 0.030 4.381 4.350 0.000 0.000 0.261 192 E C 1.240 177.847 176.600 0.012 0.000 1.074 192 E CA -0.295 56.107 56.400 0.004 0.000 0.917 192 E CB 0.837 30.523 29.700 -0.025 0.000 0.965 192 E HN 0.330 nan 8.360 nan 0.000 0.433 193 K N 1.541 121.947 120.400 0.010 0.000 2.031 193 K HA -0.038 4.283 4.320 0.000 0.000 0.205 193 K C 0.730 177.354 176.600 0.040 0.000 1.049 193 K CA 1.135 57.438 56.287 0.026 0.000 0.939 193 K CB -0.018 32.495 32.500 0.021 0.000 0.717 193 K HN 0.364 nan 8.250 nan 0.000 0.438 194 R N 1.656 122.158 120.500 0.002 0.000 2.312 194 R HA 0.080 4.420 4.340 0.000 0.000 0.311 194 R C 1.384 177.638 176.300 -0.078 0.000 1.004 194 R CA -0.454 55.641 56.100 -0.008 0.000 0.902 194 R CB 0.523 30.768 30.300 -0.091 0.000 1.073 194 R HN 0.283 nan 8.270 nan 0.000 0.457 195 W N 4.161 125.418 121.300 -0.072 0.000 2.342 195 W HA -0.237 4.423 4.660 0.000 0.000 0.297 195 W C 0.699 177.117 176.519 -0.169 0.000 1.213 195 W CA 1.059 58.330 57.345 -0.124 0.000 1.251 195 W CB -0.699 28.693 29.460 -0.115 0.000 1.136 195 W HN 0.610 nan 8.180 nan 0.000 0.526 196 Q N 0.675 119.474 119.800 -1.669 0.000 2.197 196 Q HA -0.182 4.158 4.340 0.000 0.000 0.207 196 Q C 1.789 177.356 176.000 -0.721 0.000 0.984 196 Q CA 2.167 57.022 55.803 -1.581 0.000 0.869 196 Q CB -0.324 27.584 28.738 -1.382 0.000 0.906 196 Q HN 0.350 nan 8.270 nan 0.000 0.426 197 D N 0.005 120.134 120.400 -0.453 0.000 2.271 197 D HA 0.003 4.643 4.640 0.000 0.000 0.206 197 D C 1.833 178.011 176.300 -0.203 0.000 0.967 197 D CA 0.493 54.344 54.000 -0.248 0.000 0.867 197 D CB 0.186 40.893 40.800 -0.155 0.000 0.960 197 D HN 0.257 nan 8.370 nan 0.000 0.509 198 I N 0.986 121.433 120.570 -0.206 0.000 2.142 198 I HA -0.275 3.896 4.170 0.000 0.000 0.240 198 I C 2.634 178.603 176.117 -0.248 0.000 1.078 198 I CA 0.964 62.168 61.300 -0.160 0.000 1.343 198 I CB -0.148 37.788 38.000 -0.107 0.000 1.046 198 I HN -0.058 nan 8.210 nan 0.000 0.405 199 S N 0.354 115.887 115.700 -0.278 0.000 2.382 199 S HA -0.162 4.308 4.470 0.000 0.000 0.228 199 S C 2.062 176.497 174.600 -0.275 0.000 1.027 199 S CA 1.300 59.329 58.200 -0.285 0.000 0.991 199 S CB -0.103 62.944 63.200 -0.255 0.000 0.823 199 S HN 0.304 nan 8.310 nan 0.000 0.469 200 M N -0.096 119.360 119.600 -0.240 0.000 2.287 200 M HA 0.154 4.635 4.480 0.000 0.000 0.266 200 M C 1.986 178.225 176.300 -0.102 0.000 1.079 200 M CA 0.723 55.932 55.300 -0.152 0.000 1.146 200 M CB -0.184 32.343 32.600 -0.122 0.000 1.374 200 M HN 0.305 nan 8.290 nan 0.000 0.435 201 M N 0.056 119.583 119.600 -0.122 0.000 2.539 201 M HA -0.111 4.370 4.480 0.000 0.000 0.261 201 M C 1.818 177.953 176.300 -0.275 0.000 1.069 201 M CA 1.404 56.638 55.300 -0.110 0.000 1.081 201 M CB -0.907 31.648 32.600 -0.075 0.000 1.412 201 M HN 0.227 nan 8.290 nan 0.000 0.482 202 R N -0.693 119.546 120.500 -0.436 0.000 2.091 202 R HA -0.145 4.195 4.340 0.000 0.000 0.238 202 R C 2.064 178.157 176.300 -0.344 0.000 1.136 202 R CA 1.213 56.877 56.100 -0.727 0.000 0.959 202 R CB -0.250 29.407 30.300 -1.072 0.000 0.856 202 R HN 0.302 nan 8.270 nan 0.000 0.437 203 M N 0.873 120.322 119.600 -0.252 0.000 2.106 203 M HA -0.220 4.260 4.480 0.000 0.000 0.259 203 M C 2.125 178.230 176.300 -0.324 0.000 1.068 203 M CA 1.658 56.848 55.300 -0.184 0.000 1.100 203 M CB -0.780 31.770 32.600 -0.085 0.000 1.351 203 M HN 0.108 nan 8.290 nan 0.000 0.404 204 K N -0.440 119.574 120.400 -0.643 0.000 2.044 204 K HA -0.089 4.231 4.320 0.000 0.000 0.204 204 K C 1.873 178.240 176.600 -0.387 0.000 1.049 204 K CA 1.601 57.357 56.287 -0.886 0.000 0.945 204 K CB 0.073 31.584 32.500 -1.647 0.000 0.724 204 K HN 0.252 nan 8.250 nan 0.000 0.440 205 T N 2.132 116.561 114.554 -0.209 0.000 2.652 205 T HA -0.151 4.199 4.350 0.000 0.000 0.267 205 T C 1.925 176.670 174.700 0.075 0.000 1.039 205 T CA 1.630 63.742 62.100 0.021 0.000 1.153 205 T CB -0.246 68.764 68.868 0.236 0.000 0.863 205 T HN 0.180 nan 8.240 nan 0.000 0.428 206 I N 1.265 121.883 120.570 0.080 0.000 2.151 206 I HA -0.215 3.955 4.170 0.000 0.000 0.243 206 I C 2.880 178.953 176.117 -0.073 0.000 1.080 206 I CA 1.552 62.862 61.300 0.016 0.000 1.339 206 I CB -0.763 37.259 38.000 0.036 0.000 1.039 206 I HN 0.360 nan 8.210 nan 0.000 0.409 207 G N 0.121 108.857 108.800 -0.107 0.000 2.418 207 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 207 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 207 G C 1.477 176.288 174.900 -0.149 0.000 1.158 207 G CA 0.632 45.651 45.100 -0.135 0.000 0.771 207 G HN 0.451 nan 8.290 nan 0.000 0.545 208 E N -0.079 120.034 120.200 -0.146 0.000 2.077 208 E HA -0.155 4.195 4.350 0.000 0.000 0.193 208 E C 2.235 178.673 176.600 -0.270 0.000 0.989 208 E CA 1.141 57.430 56.400 -0.185 0.000 0.800 208 E CB -0.234 29.355 29.700 -0.184 0.000 0.746 208 E HN 0.573 nan 8.360 nan 0.000 0.452 209 H N 0.255 119.140 119.070 -0.309 0.000 2.462 209 H HA 0.020 4.576 4.556 0.000 0.000 0.292 209 H C 1.990 176.953 175.328 -0.608 0.000 1.049 209 H CA 0.933 56.694 56.048 -0.479 0.000 1.334 209 H CB 0.056 29.497 29.762 -0.535 0.000 1.404 209 H HN 0.112 nan 8.280 nan 0.000 0.544 210 I N -0.652 119.726 120.570 -0.320 0.000 2.202 210 I HA -0.238 3.932 4.170 0.000 0.000 0.242 210 I C 2.460 178.404 176.117 -0.289 0.000 1.091 210 I CA 1.106 62.209 61.300 -0.328 0.000 1.368 210 I CB -0.291 37.570 38.000 -0.232 0.000 1.058 210 I HN 0.201 nan 8.210 nan 0.000 0.410 211 V N 0.984 120.767 119.914 -0.219 0.000 2.407 211 V HA -0.242 3.878 4.120 0.000 0.000 0.248 211 V C 2.496 178.520 176.094 -0.118 0.000 1.055 211 V CA 2.107 64.312 62.300 -0.159 0.000 1.049 211 V CB -0.289 31.463 31.823 -0.119 0.000 0.662 211 V HN 0.409 nan 8.190 nan 0.000 0.455 212 A N -0.201 122.521 122.820 -0.163 0.000 1.897 212 A HA -0.097 4.224 4.320 0.000 0.000 0.215 212 A C 2.091 179.718 177.584 0.072 0.000 1.181 212 A CA 1.813 53.812 52.037 -0.063 0.000 0.620 212 A CB -0.434 18.501 19.000 -0.109 0.000 0.821 212 A HN 0.965 nan 8.150 nan 0.000 0.443 213 H N -3.986 115.095 119.070 0.018 0.000 3.337 213 H HA 0.211 4.767 4.556 0.000 0.000 0.222 213 H C 1.623 176.995 175.328 0.072 0.000 0.942 213 H CA 0.484 56.605 56.048 0.122 0.000 1.006 213 H CB -0.578 29.273 29.762 0.148 0.000 1.252 213 H HN 0.317 nan 8.280 nan 0.000 0.624 214 I N 1.806 122.028 120.570 -0.580 0.000 2.335 214 I HA -0.253 3.917 4.170 0.000 0.000 0.251 214 I C 2.717 178.722 176.117 -0.187 0.000 1.129 214 I CA 1.858 62.971 61.300 -0.310 0.000 1.402 214 I CB -0.267 37.401 38.000 -0.553 0.000 1.069 214 I HN 0.214 nan 8.210 nan 0.000 0.424 215 Q N 1.208 120.838 119.800 -0.283 0.000 2.112 215 Q HA -0.253 4.087 4.340 0.000 0.000 0.206 215 Q C 1.845 177.630 176.000 -0.359 0.000 0.987 215 Q CA 2.047 57.635 55.803 -0.358 0.000 0.858 215 Q CB -0.316 28.119 28.738 -0.505 0.000 0.905 215 Q HN 0.622 nan 8.270 nan 0.000 0.420 216 H N -1.183 117.873 119.070 -0.023 0.000 2.548 216 H HA 0.167 4.723 4.556 0.000 0.000 0.265 216 H C 0.919 176.270 175.328 0.039 0.000 0.969 216 H CA 0.916 56.969 56.048 0.008 0.000 1.155 216 H CB 0.455 30.231 29.762 0.024 0.000 1.394 216 H HN 0.440 nan 8.280 nan 0.000 0.570 217 E N 0.326 120.621 120.200 0.158 0.000 2.431 217 E HA 0.098 4.448 4.350 0.000 0.000 0.200 217 E C -0.031 176.645 176.600 0.127 0.000 0.995 217 E CA 0.206 56.712 56.400 0.176 0.000 0.915 217 E CB 1.246 31.123 29.700 0.295 0.000 0.930 217 E HN 0.218 nan 8.360 nan 0.000 0.496 218 V N -2.463 117.494 119.914 0.072 0.000 3.159 218 V HA 0.321 4.441 4.120 0.000 0.000 0.308 218 V C -0.455 175.595 176.094 -0.072 0.000 1.190 218 V CA -0.909 61.417 62.300 0.042 0.000 1.037 218 V CB 2.270 34.167 31.823 0.124 0.000 1.060 218 V HN -0.209 nan 8.190 nan 0.000 0.437 219 D N 0.289 120.617 120.400 -0.121 0.000 2.324 219 D HA 0.256 4.896 4.640 0.000 0.000 0.212 219 D C -0.249 175.619 176.300 -0.721 0.000 0.984 219 D CA 1.521 55.282 54.000 -0.397 0.000 0.885 219 D CB 0.582 41.166 40.800 -0.360 0.000 0.996 219 D HN 0.513 nan 8.370 nan 0.000 0.505 220 F N 0.295 120.193 119.950 -0.086 0.000 2.578 220 F HA 0.400 4.927 4.527 0.000 0.000 0.311 220 F C -0.690 175.054 175.800 -0.093 0.000 1.094 220 F CA -1.234 56.679 58.000 -0.144 0.000 0.923 220 F CB 2.399 41.273 39.000 -0.210 0.000 1.230 220 F HN -0.316 nan 8.300 nan 0.000 0.450 221 L N 3.287 124.523 121.223 0.022 0.000 2.385 221 L HA 0.682 5.022 4.340 0.000 0.000 0.273 221 L C -1.906 174.877 176.870 -0.143 0.000 0.990 221 L CA -0.579 54.266 54.840 0.008 0.000 0.821 221 L CB 1.130 43.158 42.059 -0.051 0.000 1.279 221 L HN 0.423 nan 8.230 nan 0.000 0.412 222 F N 3.278 123.303 119.950 0.124 0.000 2.480 222 F HA 0.587 5.114 4.527 0.000 0.000 0.329 222 F C -0.165 175.556 175.800 -0.131 0.000 1.091 222 F CA -0.296 57.713 58.000 0.016 0.000 0.972 222 F CB 1.814 40.908 39.000 0.156 0.000 1.150 222 F HN 0.393 nan 8.300 nan 0.000 0.467 223 C N 4.892 124.092 119.300 -0.167 0.000 2.293 223 C HA 0.702 5.162 4.460 0.000 0.000 0.323 223 C C -0.027 174.828 174.990 -0.225 0.000 1.240 223 C CA -1.002 57.816 59.018 -0.333 0.000 1.497 223 C CB -0.456 26.760 27.740 -0.874 0.000 2.171 223 C HN 0.725 nan 8.230 nan 0.000 0.465 224 M N 1.397 120.943 119.600 -0.091 0.000 2.761 224 M HA 0.427 4.907 4.480 0.000 0.000 0.305 224 M C -0.904 175.301 176.300 -0.159 0.000 1.235 224 M CA -0.472 54.767 55.300 -0.102 0.000 0.850 224 M CB 1.512 34.091 32.600 -0.035 0.000 1.744 224 M HN 0.468 nan 8.290 nan 0.000 0.480 225 D N 0.766 121.046 120.400 -0.200 0.000 2.255 225 D HA 0.153 4.794 4.640 0.000 0.000 0.249 225 D C 0.500 176.597 176.300 -0.338 0.000 1.078 225 D CA -0.124 53.740 54.000 -0.227 0.000 0.896 225 D CB 2.105 42.761 40.800 -0.239 0.000 1.194 225 D HN 0.302 nan 8.370 nan 0.000 0.429 226 V N 2.286 121.999 119.914 -0.335 0.000 2.379 226 V HA -0.140 3.980 4.120 0.000 0.000 0.245 226 V C 0.831 176.761 176.094 -0.272 0.000 1.044 226 V CA 1.459 63.487 62.300 -0.454 0.000 1.036 226 V CB -0.253 31.449 31.823 -0.202 0.000 0.664 226 V HN 0.650 nan 8.190 nan 0.000 0.453 227 D N 0.797 120.955 120.400 -0.403 0.000 2.826 227 D HA 0.007 4.647 4.640 0.000 0.000 0.229 227 D C 0.267 176.409 176.300 -0.264 0.000 1.091 227 D CA 0.241 53.778 54.000 -0.771 0.000 1.061 227 D CB 0.074 40.190 40.800 -1.139 0.000 1.155 227 D HN 0.568 nan 8.370 nan 0.000 0.450 228 Q N -0.713 119.068 119.800 -0.033 0.000 2.683 228 Q HA 0.680 5.021 4.340 0.000 0.000 0.302 228 Q C -1.499 174.566 176.000 0.109 0.000 1.042 228 Q CA -1.197 54.630 55.803 0.041 0.000 0.773 228 Q CB 2.901 31.613 28.738 -0.044 0.000 1.508 228 Q HN 0.089 nan 8.270 nan 0.000 0.459 229 V N 1.158 121.069 119.914 -0.005 0.000 2.789 229 V HA 0.336 4.456 4.120 0.000 0.000 0.300 229 V C -1.471 174.582 176.094 -0.067 0.000 1.184 229 V CA -0.702 61.597 62.300 -0.001 0.000 0.930 229 V CB 1.555 33.452 31.823 0.122 0.000 1.041 229 V HN 0.603 nan 8.190 nan 0.000 0.430 230 F N 2.829 122.783 119.950 0.006 0.000 2.456 230 F HA 0.334 4.861 4.527 0.000 0.000 0.358 230 F C 1.223 177.087 175.800 0.107 0.000 1.095 230 F CA 0.301 58.339 58.000 0.063 0.000 1.216 230 F CB 1.221 40.268 39.000 0.079 0.000 1.125 230 F HN 0.518 nan 8.300 nan 0.000 0.549 231 Q N 1.036 120.929 119.800 0.154 0.000 2.442 231 Q HA 0.163 4.503 4.340 0.000 0.000 0.228 231 Q C -0.538 175.259 176.000 -0.338 0.000 0.902 231 Q CA 0.694 56.511 55.803 0.023 0.000 0.933 231 Q CB 0.515 29.311 28.738 0.098 0.000 1.071 231 Q HN 0.797 nan 8.270 nan 0.000 0.562 232 D N -1.704 118.410 120.400 -0.476 0.000 2.664 232 D HA 0.263 4.903 4.640 0.000 0.000 0.292 232 D C -1.276 174.829 176.300 -0.325 0.000 1.214 232 D CA -0.705 52.945 54.000 -0.584 0.000 0.932 232 D CB 1.187 41.872 40.800 -0.191 0.000 1.420 232 D HN -0.235 nan 8.370 nan 0.000 0.471 233 K N 1.037 121.399 120.400 -0.063 0.000 2.440 233 K HA 0.009 4.329 4.320 0.000 0.000 0.275 233 K C -0.660 176.041 176.600 0.170 0.000 1.082 233 K CA 0.709 57.074 56.287 0.131 0.000 1.135 233 K CB 0.083 32.665 32.500 0.136 0.000 0.864 233 K HN 0.277 nan 8.250 nan 0.000 0.479 234 F N 3.595 123.611 119.950 0.110 0.000 2.319 234 F HA 0.286 4.813 4.527 0.000 0.000 0.356 234 F C 0.663 176.456 175.800 -0.011 0.000 1.100 234 F CA -0.540 57.572 58.000 0.186 0.000 1.220 234 F CB 0.381 39.627 39.000 0.409 0.000 1.506 234 F HN 0.555 nan 8.300 nan 0.000 0.512 235 G N 1.417 110.218 108.800 0.001 0.000 2.543 235 G HA2 0.276 4.236 3.960 0.000 0.000 0.267 235 G HA3 0.276 4.236 3.960 0.000 0.000 0.267 235 G C 0.857 175.601 174.900 -0.261 0.000 1.406 235 G CA -0.087 44.944 45.100 -0.116 0.000 1.048 235 G HN 0.510 nan 8.290 nan 0.000 0.548 236 V N -0.799 118.934 119.914 -0.301 0.000 3.241 236 V HA -0.042 4.078 4.120 0.000 0.000 0.269 236 V C 2.176 178.017 176.094 -0.421 0.000 1.151 236 V CA 2.010 64.055 62.300 -0.425 0.000 1.158 236 V CB -0.682 30.902 31.823 -0.399 0.000 0.764 236 V HN 0.725 nan 8.190 nan 0.000 0.508 237 E N 2.588 122.542 120.200 -0.411 0.000 2.401 237 E HA -0.203 4.147 4.350 0.000 0.000 0.199 237 E C 1.792 178.037 176.600 -0.591 0.000 1.023 237 E CA 1.636 57.712 56.400 -0.541 0.000 0.859 237 E CB -0.873 28.471 29.700 -0.595 0.000 0.780 237 E HN 0.812 nan 8.360 nan 0.000 0.523 238 T N -1.164 113.077 114.554 -0.520 0.000 3.081 238 T HA 0.230 4.580 4.350 0.000 0.000 0.250 238 T C 1.119 175.694 174.700 -0.209 0.000 1.100 238 T CA -0.341 61.508 62.100 -0.419 0.000 1.038 238 T CB -0.284 68.329 68.868 -0.426 0.000 0.962 238 T HN 0.017 nan 8.240 nan 0.000 0.516 239 L N 1.367 122.323 121.223 -0.444 0.000 2.436 239 L HA 0.676 5.016 4.340 0.000 0.000 0.265 239 L C 0.935 177.462 176.870 -0.572 0.000 1.168 239 L CA -0.216 54.190 54.840 -0.724 0.000 0.815 239 L CB 0.559 41.776 42.059 -1.403 0.000 1.109 239 L HN 0.439 nan 8.230 nan 0.000 0.462 240 G N 0.446 108.952 108.800 -0.489 0.000 2.451 240 G HA2 0.110 4.070 3.960 0.000 0.000 0.292 240 G HA3 0.110 4.070 3.960 0.000 0.000 0.292 240 G C -0.182 174.788 174.900 0.115 0.000 1.427 240 G CA -0.477 44.554 45.100 -0.115 0.000 0.792 240 G HN 0.604 nan 8.290 nan 0.000 0.498 241 E N -0.906 119.396 120.200 0.170 0.000 2.204 241 E HA 0.043 4.393 4.350 0.000 0.000 0.195 241 E C 0.635 177.315 176.600 0.134 0.000 0.990 241 E CA 1.338 57.846 56.400 0.181 0.000 0.821 241 E CB 0.013 29.800 29.700 0.146 0.000 0.750 241 E HN 0.705 nan 8.360 nan 0.000 0.477 242 S N -0.869 114.897 115.700 0.109 0.000 2.584 242 S HA 0.360 4.831 4.470 0.000 0.000 0.282 242 S C -0.945 173.696 174.600 0.068 0.000 1.138 242 S CA -1.109 57.176 58.200 0.142 0.000 0.987 242 S CB 1.399 64.740 63.200 0.236 0.000 1.137 242 S HN -0.058 nan 8.310 nan 0.000 0.457 243 V N 2.236 122.192 119.914 0.070 0.000 2.448 243 V HA 0.917 5.037 4.120 0.000 0.000 0.295 243 V C 0.498 176.629 176.094 0.061 0.000 1.025 243 V CA -0.212 62.104 62.300 0.026 0.000 0.859 243 V CB 1.142 33.019 31.823 0.090 0.000 0.988 243 V HN 1.266 nan 8.190 nan 0.000 0.431 244 A N 3.743 126.442 122.820 -0.202 0.000 2.322 244 A HA 0.909 5.230 4.320 0.000 0.000 0.327 244 A C -0.704 176.884 177.584 0.007 0.000 1.134 244 A CA -0.706 51.181 52.037 -0.252 0.000 0.831 244 A CB 1.823 20.071 19.000 -1.254 0.000 1.288 244 A HN 0.740 nan 8.150 nan 0.000 0.472 245 Q N 0.709 120.624 119.800 0.191 0.000 2.331 245 Q HA 0.549 4.889 4.340 0.000 0.000 0.267 245 Q C -1.576 174.603 176.000 0.300 0.000 1.006 245 Q CA -0.201 55.738 55.803 0.227 0.000 0.818 245 Q CB 1.078 29.988 28.738 0.286 0.000 1.276 245 Q HN 0.633 nan 8.270 nan 0.000 0.450 246 L N 3.977 125.302 121.223 0.170 0.000 2.500 246 L HA 0.136 4.476 4.340 0.000 0.000 0.272 246 L C 0.577 177.611 176.870 0.274 0.000 1.149 246 L CA -0.087 54.852 54.840 0.165 0.000 0.897 246 L CB 0.650 42.728 42.059 0.033 0.000 1.178 246 L HN 0.607 nan 8.230 nan 0.000 0.473 247 Q N 2.282 122.284 119.800 0.337 0.000 2.274 247 Q HA -0.010 4.330 4.340 0.000 0.000 0.280 247 Q C 0.894 177.184 176.000 0.483 0.000 1.047 247 Q CA 0.420 56.462 55.803 0.398 0.000 0.907 247 Q CB 1.512 30.532 28.738 0.470 0.000 1.171 247 Q HN 0.827 nan 8.270 nan 0.000 0.381 248 A N 4.388 127.454 122.820 0.410 0.000 1.903 248 A HA -0.204 4.117 4.320 0.000 0.000 0.219 248 A C 1.195 178.959 177.584 0.300 0.000 1.191 248 A CA 1.580 53.737 52.037 0.200 0.000 0.638 248 A CB -0.634 18.180 19.000 -0.309 0.000 0.823 248 A HN 0.889 nan 8.150 nan 0.000 0.451 249 W N -2.874 118.562 121.300 0.227 0.000 3.180 249 W HA 0.205 4.865 4.660 0.000 0.000 0.254 249 W C 0.728 177.097 176.519 -0.250 0.000 1.318 249 W CA -0.139 57.185 57.345 -0.035 0.000 1.608 249 W CB -0.286 29.071 29.460 -0.172 0.000 1.124 249 W HN 0.547 nan 8.180 nan 0.000 0.694 250 W N -2.090 119.432 121.300 0.370 0.000 2.324 250 W HA 0.184 4.845 4.660 0.000 0.000 0.316 250 W C 1.662 178.385 176.519 0.340 0.000 0.927 250 W CA -1.094 56.419 57.345 0.280 0.000 1.438 250 W CB -1.303 28.236 29.460 0.131 0.000 1.085 250 W HN 0.043 nan 8.180 nan 0.000 0.532 251 Y N 0.266 120.832 120.300 0.443 0.000 2.352 251 Y HA 0.003 4.553 4.550 0.000 0.000 0.292 251 Y C 2.108 178.268 175.900 0.433 0.000 1.136 251 Y CA 1.573 59.947 58.100 0.456 0.000 1.227 251 Y CB -0.507 38.203 38.460 0.416 0.000 0.991 251 Y HN -0.200 nan 8.280 nan 0.000 0.545 252 K N 1.463 121.637 120.400 -0.378 0.000 2.361 252 K HA 0.318 4.638 4.320 0.000 0.000 0.196 252 K C 0.989 177.577 176.600 -0.020 0.000 1.039 252 K CA 0.555 56.657 56.287 -0.308 0.000 1.001 252 K CB -0.222 31.916 32.500 -0.603 0.000 0.795 252 K HN 0.436 nan 8.250 nan 0.000 0.495 253 A N 0.354 123.247 122.820 0.123 0.000 2.292 253 A HA 0.199 4.519 4.320 0.000 0.000 0.265 253 A C -0.412 177.274 177.584 0.169 0.000 1.133 253 A CA -0.214 51.937 52.037 0.190 0.000 0.807 253 A CB 0.052 19.270 19.000 0.363 0.000 1.102 253 A HN 0.347 nan 8.150 nan 0.000 0.502 254 D N -1.742 118.634 120.400 -0.039 0.000 2.268 254 D HA 0.483 5.124 4.640 0.000 0.000 0.249 254 D C -1.546 174.220 176.300 -0.890 0.000 1.008 254 D CA -1.634 52.206 54.000 -0.265 0.000 0.939 254 D CB 1.320 42.018 40.800 -0.171 0.000 1.170 254 D HN 0.134 nan 8.370 nan 0.000 0.468 255 P HA -0.127 nan 4.420 nan 0.000 0.216 255 P C 0.249 177.014 177.300 -0.891 0.000 1.150 255 P CA 1.250 63.511 63.100 -1.399 0.000 0.837 255 P CB 0.155 31.562 31.700 -0.488 0.000 0.786 256 N N -0.440 118.015 118.700 -0.407 0.000 2.550 256 N HA -0.065 4.675 4.740 0.000 0.000 0.186 256 N C 1.124 176.591 175.510 -0.072 0.000 1.110 256 N CA 0.614 53.584 53.050 -0.134 0.000 0.912 256 N CB -0.327 38.206 38.487 0.076 0.000 0.968 256 N HN 0.148 nan 8.380 nan 0.000 0.448 257 D N -0.216 120.090 120.400 -0.158 0.000 2.271 257 D HA -0.023 4.617 4.640 0.000 0.000 0.206 257 D C 0.117 176.559 176.300 0.237 0.000 0.967 257 D CA 0.125 54.196 54.000 0.118 0.000 0.867 257 D CB 0.010 40.924 40.800 0.190 0.000 0.960 257 D HN 0.252 nan 8.370 nan 0.000 0.509 258 F N 2.131 121.977 119.950 -0.173 0.000 2.623 258 F HA -0.063 4.464 4.527 0.000 0.000 0.383 258 F C 1.584 176.945 175.800 -0.732 0.000 1.077 258 F CA -0.136 57.436 58.000 -0.714 0.000 1.268 258 F CB 0.331 38.687 39.000 -1.074 0.000 1.053 258 F HN -0.179 nan 8.300 nan 0.000 0.571 259 T N 1.700 115.737 114.554 -0.861 0.000 3.792 259 T HA 0.116 4.466 4.350 0.000 0.000 0.233 259 T C 0.049 174.785 174.700 0.060 0.000 0.860 259 T CA -0.237 61.650 62.100 -0.356 0.000 0.915 259 T CB -1.183 67.483 68.868 -0.335 0.000 1.216 259 T HN 0.371 nan 8.240 nan 0.000 0.664 260 Y N 0.699 121.023 120.300 0.039 0.000 2.279 260 Y HA 0.256 4.806 4.550 0.000 0.000 0.350 260 Y C 1.183 177.114 175.900 0.051 0.000 1.288 260 Y CA -1.368 56.814 58.100 0.137 0.000 1.547 260 Y CB 0.471 38.967 38.460 0.060 0.000 1.381 260 Y HN 0.232 nan 8.280 nan 0.000 0.630 261 E N 0.757 121.072 120.200 0.192 0.000 2.289 261 E HA 0.115 4.465 4.350 0.000 0.000 0.278 261 E C -0.184 176.492 176.600 0.126 0.000 1.032 261 E CA -0.247 56.198 56.400 0.075 0.000 0.854 261 E CB 0.700 30.390 29.700 -0.017 0.000 1.046 261 E HN 0.388 nan 8.360 nan 0.000 0.409 262 R N 3.382 123.948 120.500 0.111 0.000 2.446 262 R HA 0.200 4.540 4.340 0.000 0.000 0.254 262 R C -0.094 176.287 176.300 0.135 0.000 0.918 262 R CA -0.088 56.119 56.100 0.177 0.000 1.069 262 R CB 0.017 30.363 30.300 0.076 0.000 1.194 262 R HN 0.381 nan 8.270 nan 0.000 0.534 263 R N 2.345 122.852 120.500 0.011 0.000 2.309 263 R HA 0.034 4.375 4.340 0.000 0.000 0.331 263 R C 1.129 177.229 176.300 -0.333 0.000 1.116 263 R CA 0.015 56.037 56.100 -0.129 0.000 0.970 263 R CB 0.354 30.603 30.300 -0.086 0.000 1.024 263 R HN 0.116 nan 8.270 nan 0.000 0.472 264 K N 1.193 121.169 120.400 -0.708 0.000 2.520 264 K HA -0.228 4.092 4.320 0.000 0.000 0.198 264 K C 0.280 176.662 176.600 -0.363 0.000 1.045 264 K CA 1.579 57.286 56.287 -0.966 0.000 0.934 264 K CB 0.125 32.139 32.500 -0.811 0.000 0.766 264 K HN 0.426 nan 8.250 nan 0.000 0.483 265 E N 0.729 120.795 120.200 -0.223 0.000 2.435 265 E HA 0.044 4.394 4.350 0.000 0.000 0.195 265 E C 0.009 176.562 176.600 -0.078 0.000 1.029 265 E CA 0.155 56.483 56.400 -0.121 0.000 0.865 265 E CB 0.538 30.180 29.700 -0.097 0.000 0.833 265 E HN 0.289 nan 8.360 nan 0.000 0.510 266 S N -0.454 115.202 115.700 -0.073 0.000 2.541 266 S HA 0.496 4.966 4.470 0.000 0.000 0.283 266 S C 1.075 175.668 174.600 -0.012 0.000 1.196 266 S CA -0.158 58.016 58.200 -0.044 0.000 1.062 266 S CB 1.310 64.468 63.200 -0.071 0.000 1.009 266 S HN 0.184 nan 8.310 nan 0.000 0.502 267 A N 3.948 126.765 122.820 -0.006 0.000 2.121 267 A HA 0.181 4.501 4.320 0.000 0.000 0.218 267 A C 1.926 179.462 177.584 -0.080 0.000 1.154 267 A CA 1.444 53.488 52.037 0.012 0.000 0.679 267 A CB -0.795 18.259 19.000 0.090 0.000 0.795 267 A HN 1.148 nan 8.150 nan 0.000 0.458 268 A N -1.639 121.018 122.820 -0.271 0.000 2.238 268 A HA 0.267 4.587 4.320 0.000 0.000 0.208 268 A C 0.663 178.156 177.584 -0.153 0.000 1.177 268 A CA -0.322 51.483 52.037 -0.387 0.000 0.804 268 A CB -0.591 17.984 19.000 -0.709 0.000 0.823 268 A HN 0.522 nan 8.150 nan 0.000 0.482 269 Y N 0.842 121.038 120.300 -0.173 0.000 2.620 269 Y HA 0.334 4.884 4.550 0.000 0.000 0.330 269 Y C -0.302 175.533 175.900 -0.109 0.000 1.186 269 Y CA -0.413 57.616 58.100 -0.117 0.000 1.467 269 Y CB -0.018 38.395 38.460 -0.078 0.000 1.262 269 Y HN 0.203 nan 8.280 nan 0.000 0.550 270 I N 9.794 130.022 120.570 -0.569 0.000 2.468 270 I HA 0.276 4.446 4.170 0.000 0.000 0.284 270 I C -2.287 173.402 176.117 -0.713 0.000 1.038 270 I CA -2.166 58.772 61.300 -0.603 0.000 1.083 270 I CB 1.735 39.565 38.000 -0.283 0.000 1.223 270 I HN 0.518 nan 8.210 nan 0.000 0.443 271 P HA -0.046 nan 4.420 nan 0.000 0.272 271 P C 0.357 177.556 177.300 -0.168 0.000 1.225 271 P CA 0.354 63.241 63.100 -0.356 0.000 0.800 271 P CB 0.443 32.040 31.700 -0.171 0.000 0.894 272 F N -0.357 119.626 119.950 0.056 0.000 2.748 272 F HA 0.071 4.598 4.527 0.000 0.000 0.299 272 F C 2.124 177.935 175.800 0.018 0.000 1.154 272 F CA 1.259 59.288 58.000 0.048 0.000 1.446 272 F CB -0.461 38.571 39.000 0.053 0.000 1.112 272 F HN 0.367 nan 8.300 nan 0.000 0.584 273 G N -0.770 108.117 108.800 0.144 0.000 2.490 273 G HA2 0.011 3.972 3.960 0.000 0.000 0.211 273 G HA3 0.011 3.972 3.960 0.000 0.000 0.211 273 G C 0.675 175.608 174.900 0.055 0.000 1.159 273 G CA -0.203 44.950 45.100 0.089 0.000 0.819 273 G HN 0.241 nan 8.290 nan 0.000 0.539 274 E N -0.358 119.864 120.200 0.036 0.000 2.435 274 E HA 0.437 4.787 4.350 0.000 0.000 0.254 274 E C 0.405 177.094 176.600 0.147 0.000 1.289 274 E CA 0.318 56.747 56.400 0.047 0.000 0.983 274 E CB 0.226 29.914 29.700 -0.021 0.000 1.010 274 E HN 0.472 nan 8.360 nan 0.000 0.509 275 G N 0.561 109.474 108.800 0.188 0.000 3.067 275 G HA2 -0.124 3.836 3.960 0.000 0.000 0.686 275 G HA3 -0.124 3.836 3.960 0.000 0.000 0.686 275 G C -0.505 174.590 174.900 0.326 0.000 1.119 275 G CA -0.395 44.937 45.100 0.387 0.000 0.790 275 G HN 0.518 nan 8.290 nan 0.000 0.605 276 D N 0.312 120.938 120.400 0.377 0.000 2.490 276 D HA 0.296 4.936 4.640 0.000 0.000 0.244 276 D C 0.688 177.044 176.300 0.094 0.000 0.979 276 D CA 1.295 55.473 54.000 0.297 0.000 0.924 276 D CB 0.409 41.586 40.800 0.627 0.000 1.075 276 D HN 0.332 nan 8.370 nan 0.000 0.488 277 F N -1.305 118.826 119.950 0.301 0.000 2.745 277 F HA 0.300 4.827 4.527 0.000 0.000 0.316 277 F C -1.209 174.328 175.800 -0.439 0.000 1.155 277 F CA -1.253 56.735 58.000 -0.021 0.000 0.937 277 F CB 1.628 40.426 39.000 -0.337 0.000 1.361 277 F HN -0.324 nan 8.300 nan 0.000 0.472 278 Y N 1.747 121.613 120.300 -0.724 0.000 2.402 278 Y HA 0.522 5.072 4.550 0.000 0.000 0.332 278 Y C -1.313 174.385 175.900 -0.336 0.000 0.960 278 Y CA -0.933 56.793 58.100 -0.622 0.000 1.228 278 Y CB 0.410 38.231 38.460 -1.064 0.000 1.120 278 Y HN 0.390 nan 8.280 nan 0.000 0.491 279 Y N 4.185 124.326 120.300 -0.266 0.000 2.304 279 Y HA 0.199 4.749 4.550 0.000 0.000 0.328 279 Y C 0.437 176.290 175.900 -0.078 0.000 1.123 279 Y CA -0.531 57.533 58.100 -0.060 0.000 1.218 279 Y CB 0.538 39.066 38.460 0.113 0.000 1.207 279 Y HN 0.576 nan 8.280 nan 0.000 0.495 280 H N 1.674 120.853 119.070 0.181 0.000 2.722 280 H HA 0.322 4.878 4.556 0.000 0.000 0.328 280 H C 0.261 175.665 175.328 0.126 0.000 1.067 280 H CA -0.152 55.977 56.048 0.134 0.000 1.447 280 H CB 1.128 31.005 29.762 0.192 0.000 1.469 280 H HN 0.970 nan 8.280 nan 0.000 0.544 281 A N 4.157 127.102 122.820 0.208 0.000 2.251 281 A HA 0.142 4.462 4.320 0.000 0.000 0.209 281 A C 1.978 179.552 177.584 -0.018 0.000 1.187 281 A CA 0.612 52.699 52.037 0.082 0.000 0.823 281 A CB -0.199 18.822 19.000 0.034 0.000 0.846 281 A HN 0.794 nan 8.150 nan 0.000 0.486 282 A N -0.345 122.218 122.820 -0.429 0.000 2.168 282 A HA 0.387 4.707 4.320 0.000 0.000 0.215 282 A C 0.655 178.108 177.584 -0.218 0.000 1.152 282 A CA 0.677 52.425 52.037 -0.480 0.000 0.716 282 A CB -0.245 18.159 19.000 -0.995 0.000 0.794 282 A HN 0.436 nan 8.150 nan 0.000 0.465 283 I N 0.029 120.584 120.570 -0.026 0.000 2.599 283 I HA 0.380 4.550 4.170 0.000 0.000 0.285 283 I C -1.282 175.058 176.117 0.371 0.000 1.168 283 I CA -0.558 60.816 61.300 0.124 0.000 1.060 283 I CB 1.751 39.825 38.000 0.123 0.000 1.249 283 I HN 0.304 nan 8.210 nan 0.000 0.442 284 F N 3.934 124.026 119.950 0.237 0.000 2.626 284 F HA 1.020 5.547 4.527 0.000 0.000 0.311 284 F C -0.078 175.899 175.800 0.294 0.000 1.088 284 F CA -0.634 57.534 58.000 0.279 0.000 0.949 284 F CB 1.889 41.009 39.000 0.199 0.000 1.322 284 F HN 0.422 nan 8.300 nan 0.000 0.461 285 G N -0.539 108.396 108.800 0.225 0.000 2.634 285 G HA2 0.769 4.730 3.960 0.000 0.000 0.309 285 G HA3 0.769 4.730 3.960 0.000 0.000 0.309 285 G C -0.838 173.969 174.900 -0.154 0.000 1.299 285 G CA -0.393 44.547 45.100 -0.266 0.000 0.798 285 G HN 1.892 nan 8.290 nan 0.000 0.490 286 G N -1.743 106.885 108.800 -0.287 0.000 2.332 286 G HA2 0.564 4.524 3.960 0.000 0.000 0.265 286 G HA3 0.564 4.524 3.960 0.000 0.000 0.265 286 G C -0.079 174.845 174.900 0.040 0.000 1.329 286 G CA 0.898 45.975 45.100 -0.038 0.000 0.949 286 G HN 1.918 nan 8.290 nan 0.000 0.476 287 T N -0.726 113.859 114.554 0.051 0.000 2.882 287 T HA 0.594 4.944 4.350 0.000 0.000 0.287 287 T C -1.227 173.413 174.700 -0.100 0.000 1.014 287 T CA -0.625 61.417 62.100 -0.096 0.000 1.049 287 T CB 1.879 70.644 68.868 -0.172 0.000 1.001 287 T HN 0.198 nan 8.240 nan 0.000 0.525 288 P HA -0.118 nan 4.420 nan 0.000 0.216 288 P C 1.595 178.824 177.300 -0.119 0.000 1.154 288 P CA 1.333 64.348 63.100 -0.142 0.000 0.865 288 P CB -0.184 31.409 31.700 -0.177 0.000 0.789 289 T N -0.950 113.538 114.554 -0.110 0.000 2.777 289 T HA -0.143 4.207 4.350 0.000 0.000 0.266 289 T C 1.830 176.506 174.700 -0.039 0.000 1.040 289 T CA 1.117 63.169 62.100 -0.079 0.000 1.141 289 T CB -0.571 68.254 68.868 -0.072 0.000 0.868 289 T HN 0.117 nan 8.240 nan 0.000 0.444 290 Q N 0.603 120.394 119.800 -0.015 0.000 2.046 290 Q HA -0.005 4.335 4.340 0.000 0.000 0.200 290 Q C 2.649 178.656 176.000 0.011 0.000 0.975 290 Q CA 0.948 56.772 55.803 0.034 0.000 0.836 290 Q CB -0.920 27.865 28.738 0.079 0.000 0.896 290 Q HN 0.382 nan 8.270 nan 0.000 0.428 291 V N 1.374 121.285 119.914 -0.005 0.000 2.490 291 V HA -0.228 3.892 4.120 0.000 0.000 0.250 291 V C 2.307 178.374 176.094 -0.045 0.000 1.061 291 V CA 1.354 63.657 62.300 0.004 0.000 1.064 291 V CB -0.622 31.188 31.823 -0.022 0.000 0.670 291 V HN 0.236 nan 8.190 nan 0.000 0.461 292 L N 0.770 121.951 121.223 -0.071 0.000 2.141 292 L HA -0.096 4.244 4.340 0.000 0.000 0.209 292 L C 1.960 178.776 176.870 -0.089 0.000 1.094 292 L CA 2.108 56.895 54.840 -0.088 0.000 0.763 292 L CB -0.923 41.080 42.059 -0.094 0.000 0.908 292 L HN 0.391 nan 8.230 nan 0.000 0.437 293 N N -0.560 118.097 118.700 -0.072 0.000 2.207 293 N HA -0.104 4.636 4.740 0.000 0.000 0.182 293 N C 1.788 177.175 175.510 -0.206 0.000 1.020 293 N CA 1.473 54.493 53.050 -0.051 0.000 0.858 293 N CB -0.134 38.384 38.487 0.052 0.000 0.991 293 N HN 0.418 nan 8.380 nan 0.000 0.427 294 I N 0.254 120.560 120.570 -0.439 0.000 2.076 294 I HA -0.335 3.835 4.170 0.000 0.000 0.237 294 I C 2.305 178.033 176.117 -0.648 0.000 1.059 294 I CA 1.868 62.514 61.300 -1.089 0.000 1.317 294 I CB -1.108 36.412 38.000 -0.801 0.000 1.037 294 I HN 0.397 nan 8.210 nan 0.000 0.398 295 T N -1.311 113.046 114.554 -0.329 0.000 2.803 295 T HA -0.270 4.080 4.350 0.000 0.000 0.269 295 T C 1.759 176.372 174.700 -0.144 0.000 1.052 295 T CA 1.493 63.471 62.100 -0.202 0.000 1.136 295 T CB -0.457 68.360 68.868 -0.086 0.000 0.864 295 T HN 0.418 nan 8.240 nan 0.000 0.467 296 Q N 0.169 119.897 119.800 -0.120 0.000 2.049 296 Q HA -0.050 4.290 4.340 0.000 0.000 0.198 296 Q C 2.702 178.697 176.000 -0.008 0.000 0.971 296 Q CA 1.183 56.964 55.803 -0.037 0.000 0.833 296 Q CB -0.014 28.706 28.738 -0.030 0.000 0.896 296 Q HN 0.510 nan 8.270 nan 0.000 0.434 297 E N 0.064 120.238 120.200 -0.044 0.000 2.077 297 E HA -0.178 4.172 4.350 0.000 0.000 0.193 297 E C 2.057 178.648 176.600 -0.016 0.000 0.989 297 E CA 0.873 57.284 56.400 0.018 0.000 0.800 297 E CB -0.311 29.488 29.700 0.164 0.000 0.746 297 E HN 0.378 nan 8.360 nan 0.000 0.452 298 C N 0.273 119.504 119.300 -0.115 0.000 2.435 298 C HA -0.087 4.374 4.460 0.000 0.000 0.279 298 C C 2.444 177.355 174.990 -0.131 0.000 1.321 298 C CA 0.135 59.073 59.018 -0.133 0.000 1.752 298 C CB -1.169 26.428 27.740 -0.238 0.000 1.959 298 C HN 0.318 nan 8.230 nan 0.000 0.500 299 F N 1.840 121.659 119.950 -0.219 0.000 2.234 299 F HA 0.013 4.540 4.527 0.000 0.000 0.296 299 F C 2.214 177.907 175.800 -0.177 0.000 1.089 299 F CA 1.331 59.204 58.000 -0.211 0.000 1.343 299 F CB -0.402 38.503 39.000 -0.158 0.000 1.040 299 F HN 0.106 nan 8.300 nan 0.000 0.498 300 K N -0.174 120.171 120.400 -0.092 0.000 2.063 300 K HA -0.121 4.199 4.320 0.000 0.000 0.208 300 K C 2.361 178.851 176.600 -0.184 0.000 1.048 300 K CA 1.286 57.489 56.287 -0.140 0.000 0.928 300 K CB -0.907 31.571 32.500 -0.037 0.000 0.713 300 K HN 0.417 nan 8.250 nan 0.000 0.442 301 G N 1.552 110.268 108.800 -0.140 0.000 2.421 301 G HA2 -0.226 3.735 3.960 0.000 0.000 0.216 301 G HA3 -0.226 3.735 3.960 0.000 0.000 0.216 301 G C 1.515 176.256 174.900 -0.264 0.000 1.171 301 G CA 0.626 45.697 45.100 -0.047 0.000 0.775 301 G HN 0.135 nan 8.290 nan 0.000 0.543 302 I N 0.397 120.571 120.570 -0.661 0.000 2.264 302 I HA -0.171 3.999 4.170 0.000 0.000 0.248 302 I C 2.692 178.547 176.117 -0.438 0.000 1.111 302 I CA 0.826 61.755 61.300 -0.618 0.000 1.382 302 I CB -0.159 37.496 38.000 -0.575 0.000 1.060 302 I HN 0.151 nan 8.210 nan 0.000 0.418 303 L N 0.161 121.068 121.223 -0.527 0.000 2.131 303 L HA -0.177 4.164 4.340 0.000 0.000 0.206 303 L C 2.589 179.321 176.870 -0.229 0.000 1.087 303 L CA 0.930 55.516 54.840 -0.423 0.000 0.767 303 L CB -0.489 41.269 42.059 -0.502 0.000 0.917 303 L HN 0.158 nan 8.230 nan 0.000 0.441 304 K N 0.892 121.188 120.400 -0.173 0.000 1.991 304 K HA -0.224 4.097 4.320 0.000 0.000 0.212 304 K C 1.606 178.163 176.600 -0.073 0.000 1.049 304 K CA 1.955 58.186 56.287 -0.094 0.000 0.932 304 K CB -0.357 32.112 32.500 -0.051 0.000 0.717 304 K HN 0.084 nan 8.250 nan 0.000 0.441 305 D N 0.222 120.592 120.400 -0.051 0.000 2.158 305 D HA -0.156 4.484 4.640 0.000 0.000 0.197 305 D C 1.741 178.003 176.300 -0.063 0.000 0.995 305 D CA 1.137 55.119 54.000 -0.030 0.000 0.846 305 D CB -0.030 40.789 40.800 0.032 0.000 0.941 305 D HN 0.300 nan 8.370 nan 0.000 0.456 306 K N 0.506 120.845 120.400 -0.101 0.000 2.001 306 K HA -0.082 4.238 4.320 0.000 0.000 0.208 306 K C 1.892 178.444 176.600 -0.081 0.000 1.048 306 K CA 0.950 57.177 56.287 -0.100 0.000 0.932 306 K CB 0.076 32.494 32.500 -0.136 0.000 0.715 306 K HN -0.032 nan 8.250 nan 0.000 0.437 307 K N 0.341 120.689 120.400 -0.086 0.000 2.281 307 K HA -0.125 4.196 4.320 0.000 0.000 0.203 307 K C 1.004 177.573 176.600 -0.053 0.000 1.046 307 K CA 1.095 57.342 56.287 -0.066 0.000 0.938 307 K CB -0.052 32.408 32.500 -0.066 0.000 0.737 307 K HN 0.100 nan 8.250 nan 0.000 0.458 308 N N 1.018 119.687 118.700 -0.053 0.000 2.268 308 N HA -0.021 4.720 4.740 0.000 0.000 0.204 308 N C -1.082 174.401 175.510 -0.045 0.000 1.124 308 N CA 0.235 53.258 53.050 -0.046 0.000 0.838 308 N CB 0.370 38.831 38.487 -0.044 0.000 0.994 308 N HN 0.042 nan 8.380 nan 0.000 0.489 309 D N 0.505 120.877 120.400 -0.046 0.000 2.697 309 D HA -0.238 4.402 4.640 0.000 0.000 0.235 309 D C -0.339 175.934 176.300 -0.045 0.000 1.167 309 D CA 0.777 54.751 54.000 -0.043 0.000 0.656 309 D CB -0.808 39.970 40.800 -0.037 0.000 1.025 309 D HN 0.422 nan 8.370 nan 0.000 0.419 310 I N -0.432 120.109 120.570 -0.049 0.000 2.894 310 I HA 0.340 4.510 4.170 0.000 0.000 0.302 310 I C -1.311 174.775 176.117 -0.052 0.000 1.188 310 I CA -0.825 60.444 61.300 -0.052 0.000 1.014 310 I CB 2.552 40.520 38.000 -0.053 0.000 1.242 310 I HN -0.087 nan 8.210 nan 0.000 0.430 311 E N 5.657 125.817 120.200 -0.066 0.000 2.283 311 E HA 0.623 4.973 4.350 0.000 0.000 0.258 311 E C -0.915 175.604 176.600 -0.135 0.000 0.893 311 E CA -0.752 55.604 56.400 -0.073 0.000 0.798 311 E CB 1.746 31.405 29.700 -0.067 0.000 1.242 311 E HN 0.809 nan 8.360 nan 0.000 0.414 312 A N 3.729 126.490 122.820 -0.098 0.000 2.587 312 A HA -0.121 4.199 4.320 0.000 0.000 0.233 312 A C 1.263 178.622 177.584 -0.375 0.000 1.049 312 A CA 0.850 52.785 52.037 -0.171 0.000 0.754 312 A CB 0.249 19.183 19.000 -0.110 0.000 0.977 312 A HN 0.944 nan 8.150 nan 0.000 0.509 313 Q N 1.135 120.691 119.800 -0.406 0.000 2.061 313 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 313 Q C 0.618 175.957 176.000 -1.102 0.000 0.984 313 Q CA 2.023 57.387 55.803 -0.732 0.000 0.846 313 Q CB -0.224 28.095 28.738 -0.699 0.000 0.902 313 Q HN 0.827 nan 8.270 nan 0.000 0.421 314 W N 1.494 122.651 121.300 -0.237 0.000 3.086 314 W HA 0.285 4.945 4.660 0.000 0.000 0.436 314 W C 0.007 176.516 176.519 -0.016 0.000 0.939 314 W CA -0.436 56.859 57.345 -0.084 0.000 2.108 314 W CB 0.132 29.663 29.460 0.118 0.000 1.093 314 W HN 0.238 nan 8.180 nan 0.000 0.783 315 H N -0.203 118.938 119.070 0.117 0.000 1.452 315 H HA -0.339 4.217 4.556 0.000 0.000 0.090 315 H C 1.589 177.018 175.328 0.167 0.000 0.968 315 H CA 1.653 57.746 56.048 0.075 0.000 1.901 315 H CB -1.538 28.194 29.762 -0.051 0.000 2.257 315 H HN 0.239 nan 8.280 nan 0.000 0.961 316 D N 1.587 122.116 120.400 0.214 0.000 2.158 316 D HA -0.177 4.463 4.640 0.000 0.000 0.197 316 D C 1.642 177.993 176.300 0.083 0.000 0.995 316 D CA 1.908 55.958 54.000 0.084 0.000 0.846 316 D CB -0.687 40.088 40.800 -0.042 0.000 0.941 316 D HN 0.713 nan 8.370 nan 0.000 0.456 317 E N 0.563 120.844 120.200 0.136 0.000 2.204 317 E HA -0.127 4.223 4.350 0.000 0.000 0.195 317 E C 1.687 178.337 176.600 0.083 0.000 0.990 317 E CA 0.858 57.316 56.400 0.097 0.000 0.821 317 E CB 0.144 29.957 29.700 0.187 0.000 0.750 317 E HN 0.156 nan 8.360 nan 0.000 0.477 318 S N -0.448 115.342 115.700 0.149 0.000 2.395 318 S HA -0.063 4.408 4.470 0.000 0.000 0.225 318 S C 1.610 176.153 174.600 -0.096 0.000 1.027 318 S CA 0.385 58.621 58.200 0.061 0.000 0.965 318 S CB -0.218 62.999 63.200 0.030 0.000 0.812 318 S HN 0.447 nan 8.310 nan 0.000 0.482 319 H N 0.436 119.472 119.070 -0.057 0.000 2.389 319 H HA 0.032 4.589 4.556 0.000 0.000 0.299 319 H C 2.173 177.414 175.328 -0.146 0.000 1.081 319 H CA 1.124 57.115 56.048 -0.095 0.000 1.345 319 H CB -0.280 29.420 29.762 -0.104 0.000 1.393 319 H HN 0.223 nan 8.280 nan 0.000 0.520 320 L N 1.395 122.556 121.223 -0.103 0.000 2.005 320 L HA -0.136 4.205 4.340 0.000 0.000 0.207 320 L C 1.939 178.716 176.870 -0.154 0.000 1.072 320 L CA 1.486 56.136 54.840 -0.316 0.000 0.744 320 L CB -0.757 41.045 42.059 -0.428 0.000 0.895 320 L HN 0.115 nan 8.230 nan 0.000 0.433 321 N N -0.093 118.566 118.700 -0.068 0.000 2.104 321 N HA -0.253 4.488 4.740 0.000 0.000 0.190 321 N C 1.847 177.297 175.510 -0.100 0.000 1.024 321 N CA 1.494 54.535 53.050 -0.015 0.000 0.853 321 N CB -0.120 38.231 38.487 -0.226 0.000 1.008 321 N HN 0.278 nan 8.380 nan 0.000 0.424 322 K N 1.078 121.379 120.400 -0.164 0.000 2.001 322 K HA -0.203 4.118 4.320 0.000 0.000 0.214 322 K C 2.077 178.624 176.600 -0.087 0.000 1.050 322 K CA 1.350 57.534 56.287 -0.171 0.000 0.934 322 K CB -1.153 31.252 32.500 -0.159 0.000 0.718 322 K HN 0.182 nan 8.250 nan 0.000 0.443 323 Y N 0.108 120.309 120.300 -0.166 0.000 2.114 323 Y HA -0.208 4.342 4.550 0.000 0.000 0.282 323 Y C 1.751 177.607 175.900 -0.073 0.000 1.165 323 Y CA 2.209 60.201 58.100 -0.180 0.000 1.148 323 Y CB -0.441 37.813 38.460 -0.343 0.000 0.972 323 Y HN 0.180 nan 8.280 nan 0.000 0.504 324 F N -0.863 119.092 119.950 0.009 0.000 2.771 324 F HA -0.152 4.375 4.527 0.000 0.000 0.299 324 F C 2.091 177.841 175.800 -0.082 0.000 1.177 324 F CA -0.235 57.714 58.000 -0.085 0.000 1.450 324 F CB 0.161 39.023 39.000 -0.230 0.000 1.114 324 F HN 0.241 nan 8.300 nan 0.000 0.587 325 L N -0.004 121.261 121.223 0.070 0.000 2.221 325 L HA -0.003 4.337 4.340 0.000 0.000 0.202 325 L C 1.855 178.638 176.870 -0.144 0.000 1.074 325 L CA 1.224 56.054 54.840 -0.017 0.000 0.795 325 L CB -0.438 41.580 42.059 -0.069 0.000 0.960 325 L HN 0.131 nan 8.230 nan 0.000 0.458 326 L N 0.179 121.276 121.223 -0.210 0.000 2.395 326 L HA -0.005 4.335 4.340 0.000 0.000 0.218 326 L C 0.021 176.706 176.870 -0.309 0.000 1.130 326 L CA 0.442 55.132 54.840 -0.249 0.000 0.826 326 L CB -0.256 41.644 42.059 -0.265 0.000 0.941 326 L HN 0.362 nan 8.230 nan 0.000 0.451 327 N N 0.495 118.973 118.700 -0.370 0.000 2.707 327 N HA 0.181 4.921 4.740 0.000 0.000 0.249 327 N C -0.805 174.573 175.510 -0.220 0.000 1.299 327 N CA -0.368 52.482 53.050 -0.334 0.000 0.769 327 N CB 1.302 39.467 38.487 -0.537 0.000 1.236 327 N HN -0.072 nan 8.380 nan 0.000 0.524 328 K N 1.943 122.113 120.400 -0.382 0.000 2.527 328 K HA 0.089 4.409 4.320 0.000 0.000 0.278 328 K C -1.967 174.509 176.600 -0.207 0.000 0.981 328 K CA -0.451 55.499 56.287 -0.562 0.000 1.009 328 K CB 0.228 31.730 32.500 -1.663 0.000 0.895 328 K HN 0.290 nan 8.250 nan 0.000 0.493 329 P HA -0.005 nan 4.420 nan 0.000 0.274 329 P C 0.092 177.516 177.300 0.207 0.000 1.231 329 P CA -0.274 62.763 63.100 -0.106 0.000 0.790 329 P CB 1.187 32.545 31.700 -0.570 0.000 0.951 330 T N -1.244 113.396 114.554 0.144 0.000 3.088 330 T HA 0.053 4.403 4.350 0.000 0.000 0.259 330 T C 0.577 175.349 174.700 0.121 0.000 1.122 330 T CA 0.636 62.851 62.100 0.192 0.000 1.095 330 T CB 0.032 68.989 68.868 0.148 0.000 0.930 330 T HN 0.490 nan 8.240 nan 0.000 0.508 331 K N 0.042 120.464 120.400 0.037 0.000 2.527 331 K HA 0.650 4.971 4.320 0.000 0.000 0.260 331 K C -2.035 174.504 176.600 -0.103 0.000 0.937 331 K CA -1.046 55.221 56.287 -0.033 0.000 0.826 331 K CB 1.966 34.433 32.500 -0.055 0.000 1.359 331 K HN 0.180 nan 8.250 nan 0.000 0.434 332 I N 4.481 124.964 120.570 -0.146 0.000 2.647 332 I HA 0.357 4.527 4.170 0.000 0.000 0.295 332 I C -0.811 175.163 176.117 -0.239 0.000 1.078 332 I CA -1.114 60.076 61.300 -0.184 0.000 1.048 332 I CB 1.940 39.810 38.000 -0.216 0.000 1.239 332 I HN 0.414 nan 8.210 nan 0.000 0.421 333 L N 4.174 125.249 121.223 -0.247 0.000 2.307 333 L HA 0.429 4.769 4.340 0.000 0.000 0.284 333 L C 0.639 177.310 176.870 -0.331 0.000 1.023 333 L CA -0.612 54.004 54.840 -0.373 0.000 0.810 333 L CB 1.615 43.379 42.059 -0.492 0.000 1.231 333 L HN 0.705 nan 8.230 nan 0.000 0.423 334 S N 2.758 118.124 115.700 -0.557 0.000 2.569 334 S HA 0.119 4.589 4.470 0.000 0.000 0.274 334 S C -1.759 172.546 174.600 -0.492 0.000 1.353 334 S CA -0.668 56.926 58.200 -1.011 0.000 1.023 334 S CB 0.651 62.656 63.200 -1.991 0.000 0.876 334 S HN 0.484 nan 8.310 nan 0.000 0.540 335 P HA -0.044 nan 4.420 nan 0.000 0.229 335 P C 0.659 177.968 177.300 0.016 0.000 1.150 335 P CA 1.012 64.036 63.100 -0.127 0.000 0.765 335 P CB -0.097 31.467 31.700 -0.226 0.000 0.783 336 E N -2.155 117.903 120.200 -0.236 0.000 2.338 336 E HA -0.168 4.182 4.350 0.000 0.000 0.197 336 E C 1.006 177.433 176.600 -0.288 0.000 1.007 336 E CA 0.855 57.084 56.400 -0.286 0.000 0.849 336 E CB -0.400 29.104 29.700 -0.327 0.000 0.774 336 E HN 0.453 nan 8.360 nan 0.000 0.506 337 Y N -0.906 119.351 120.300 -0.073 0.000 2.490 337 Y HA 0.060 4.610 4.550 0.000 0.000 0.285 337 Y C 1.038 177.064 175.900 0.211 0.000 1.117 337 Y CA 0.136 58.249 58.100 0.021 0.000 1.262 337 Y CB 0.783 39.175 38.460 -0.113 0.000 1.043 337 Y HN 0.012 nan 8.280 nan 0.000 0.553 338 C N 1.613 121.125 119.300 0.353 0.000 3.452 338 C HA 0.213 4.673 4.460 0.000 0.000 0.251 338 C C -0.716 174.620 174.990 0.576 0.000 1.160 338 C CA -1.078 58.238 59.018 0.497 0.000 1.328 338 C CB -1.296 26.766 27.740 0.537 0.000 1.819 338 C HN 0.505 nan 8.230 nan 0.000 0.543 339 W N 3.901 125.198 121.300 -0.005 0.000 2.365 339 W HA 0.389 5.049 4.660 0.000 0.000 0.316 339 W C -0.637 175.356 176.519 -0.878 0.000 1.164 339 W CA 0.194 57.282 57.345 -0.429 0.000 1.204 339 W CB 1.111 30.227 29.460 -0.574 0.000 1.213 339 W HN 0.548 nan 8.180 nan 0.000 0.539 340 D N 4.545 123.705 120.400 -2.067 0.000 2.373 340 D HA 0.071 4.711 4.640 0.000 0.000 0.227 340 D C 0.247 175.669 176.300 -1.462 0.000 1.091 340 D CA -0.277 52.621 54.000 -1.837 0.000 0.840 340 D CB 0.436 40.102 40.800 -1.889 0.000 1.060 340 D HN 0.370 nan 8.370 nan 0.000 0.502 341 Y N 1.943 121.827 120.300 -0.694 0.000 2.632 341 Y HA -0.094 4.456 4.550 0.000 0.000 0.301 341 Y C 1.690 177.403 175.900 -0.311 0.000 1.172 341 Y CA 0.339 58.239 58.100 -0.334 0.000 1.328 341 Y CB 0.266 38.636 38.460 -0.148 0.000 1.016 341 Y HN 0.550 nan 8.280 nan 0.000 0.529 342 H N -0.821 118.134 119.070 -0.192 0.000 2.548 342 H HA 0.147 4.703 4.556 0.000 0.000 0.265 342 H C 1.528 176.715 175.328 -0.236 0.000 0.969 342 H CA 0.680 56.685 56.048 -0.071 0.000 1.155 342 H CB 0.217 30.035 29.762 0.094 0.000 1.394 342 H HN 0.429 nan 8.280 nan 0.000 0.570 343 I N -0.283 119.974 120.570 -0.522 0.000 3.875 343 I HA 0.130 4.300 4.170 0.000 0.000 0.329 343 I C 1.385 177.396 176.117 -0.177 0.000 1.295 343 I CA 0.261 61.133 61.300 -0.712 0.000 1.129 343 I CB 0.021 37.202 38.000 -1.365 0.000 1.008 343 I HN 0.206 nan 8.210 nan 0.000 0.413 344 G N 2.072 110.880 108.800 0.014 0.000 2.525 344 G HA2 -0.293 3.667 3.960 0.000 0.000 0.248 344 G HA3 -0.293 3.667 3.960 0.000 0.000 0.248 344 G C -0.392 174.744 174.900 0.394 0.000 1.238 344 G CA -0.265 44.940 45.100 0.176 0.000 0.926 344 G HN 0.224 nan 8.290 nan 0.000 0.574 345 L N 1.220 122.608 121.223 0.276 0.000 2.470 345 L HA 0.413 4.753 4.340 0.000 0.000 0.256 345 L C -2.126 174.783 176.870 0.065 0.000 1.357 345 L CA -1.395 53.564 54.840 0.198 0.000 0.902 345 L CB 1.434 43.586 42.059 0.154 0.000 1.121 345 L HN 0.434 nan 8.230 nan 0.000 0.507 346 P HA 0.045 nan 4.420 nan 0.000 0.270 346 P C 0.460 177.742 177.300 -0.031 0.000 1.221 346 P CA 0.112 63.243 63.100 0.051 0.000 0.788 346 P CB 0.924 32.713 31.700 0.148 0.000 0.904 347 A N 1.647 124.463 122.820 -0.007 0.000 2.167 347 A HA -0.098 4.222 4.320 0.000 0.000 0.214 347 A C 1.363 178.923 177.584 -0.039 0.000 1.151 347 A CA 1.251 53.271 52.037 -0.028 0.000 0.735 347 A CB -0.748 18.240 19.000 -0.019 0.000 0.802 347 A HN 0.666 nan 8.150 nan 0.000 0.467 348 D N 0.106 120.498 120.400 -0.014 0.000 2.328 348 D HA 0.032 4.672 4.640 0.000 0.000 0.221 348 D C 0.501 176.837 176.300 0.060 0.000 1.072 348 D CA -0.041 53.953 54.000 -0.010 0.000 0.850 348 D CB -0.476 40.339 40.800 0.025 0.000 0.922 348 D HN 0.606 nan 8.370 nan 0.000 0.516 349 I N -2.505 118.011 120.570 -0.089 0.000 2.479 349 I HA 0.350 4.521 4.170 0.000 0.000 0.279 349 I C 0.912 176.913 176.117 -0.194 0.000 1.102 349 I CA -1.007 60.150 61.300 -0.238 0.000 1.196 349 I CB 1.128 38.609 38.000 -0.866 0.000 1.427 349 I HN -0.400 nan 8.210 nan 0.000 0.503 350 K N 2.769 123.135 120.400 -0.057 0.000 2.063 350 K HA 0.019 4.339 4.320 0.000 0.000 0.208 350 K C 0.169 176.725 176.600 -0.074 0.000 1.048 350 K CA 1.373 57.632 56.287 -0.048 0.000 0.928 350 K CB 0.035 32.540 32.500 0.008 0.000 0.713 350 K HN 0.559 nan 8.250 nan 0.000 0.442 351 L N -0.116 121.050 121.223 -0.095 0.000 2.505 351 L HA 0.260 4.600 4.340 0.000 0.000 0.266 351 L C -1.472 175.292 176.870 -0.177 0.000 0.954 351 L CA -0.589 54.190 54.840 -0.102 0.000 0.852 351 L CB 2.254 44.283 42.059 -0.050 0.000 1.282 351 L HN -0.302 nan 8.230 nan 0.000 0.403 352 V N 5.986 125.807 119.914 -0.155 0.000 2.408 352 V HA 0.276 4.396 4.120 0.000 0.000 0.267 352 V C 0.794 176.812 176.094 -0.126 0.000 1.047 352 V CA -0.278 61.920 62.300 -0.169 0.000 0.937 352 V CB 0.937 32.709 31.823 -0.084 0.000 0.999 352 V HN 0.832 nan 8.190 nan 0.000 0.472 353 K N 3.644 123.911 120.400 -0.222 0.000 2.137 353 K HA 0.253 4.573 4.320 0.000 0.000 0.202 353 K C 0.415 177.077 176.600 0.104 0.000 1.052 353 K CA 0.853 57.062 56.287 -0.131 0.000 0.961 353 K CB 0.196 32.450 32.500 -0.410 0.000 0.741 353 K HN 0.673 nan 8.250 nan 0.000 0.452 354 M N 0.087 119.745 119.600 0.096 0.000 2.322 354 M HA 0.276 4.756 4.480 0.000 0.000 0.286 354 M C -1.626 174.756 176.300 0.136 0.000 1.111 354 M CA -0.373 54.983 55.300 0.093 0.000 0.941 354 M CB 2.094 34.699 32.600 0.008 0.000 1.671 354 M HN 0.056 nan 8.290 nan 0.000 0.470 355 S N 2.427 118.217 115.700 0.150 0.000 2.648 355 S HA 0.786 5.256 4.470 0.000 0.000 0.305 355 S C -1.208 173.599 174.600 0.346 0.000 1.094 355 S CA -0.777 57.540 58.200 0.194 0.000 0.983 355 S CB 0.801 64.106 63.200 0.177 0.000 1.101 355 S HN 0.708 nan 8.310 nan 0.000 0.514 356 W N 1.074 122.383 121.300 0.014 0.000 2.150 356 W HA 0.438 5.098 4.660 0.000 0.000 0.341 356 W C 0.882 177.436 176.519 0.057 0.000 1.276 356 W CA -0.837 56.530 57.345 0.037 0.000 1.238 356 W CB 0.024 29.525 29.460 0.069 0.000 1.128 356 W HN 0.555 nan 8.180 nan 0.000 0.581 357 Q N 0.955 120.923 119.800 0.279 0.000 2.299 357 Q HA 0.121 4.461 4.340 0.000 0.000 0.246 357 Q C 0.625 176.780 176.000 0.259 0.000 0.935 357 Q CA -0.056 55.893 55.803 0.243 0.000 0.887 357 Q CB 1.398 30.286 28.738 0.251 0.000 1.223 357 Q HN 0.573 nan 8.270 nan 0.000 0.439 358 T N 0.000 114.685 114.554 0.218 0.000 3.816 358 T HA 0.000 4.350 4.350 0.000 0.000 0.228 358 T CA 0.000 62.201 62.100 0.169 0.000 1.349 358 T CB 0.000 68.931 68.868 0.105 0.000 0.612 358 T HN 0.000 nan 8.240 nan 0.000 0.658