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 2vxm_1_A DATA FIRST_RESID 82 DATA SEQUENCE KLKLSDWFNP FKRPEVVTMT KWKAPVVWEG TYNRAVLDNY YAKQKITVGL DATA SEQUENCE TVFAVGRYIE HYLEEFLTSA NKHFMVGHPV IFYIMVDDVS RMPLIELGPL DATA SEQUENCE RSFKVFKIKP EXXXXXISMM RMKTIGEHIV AHIQHEVDFL FCMDVDQVFQ DATA SEQUENCE DKFGVETLGE SVAQLQAWWY KADPNDFTYE RRKESAAYIP FGEGDFYYRA DATA SEQUENCE AIFGGTPTQV LNITQECFKG ILKDKKNDIE AQWHDESHLN KYFLLNKPTK DATA SEQUENCE ILSPEYCWDY HIGLPADIKL VKM 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 0.000 176.644 176.600 0.073 0.000 0.988 82 K CA 0.000 56.356 56.287 0.115 0.000 0.838 82 K CB 0.000 32.549 32.500 0.082 0.000 1.064 83 L N 3.465 124.681 121.223 -0.012 0.000 2.260 83 L HA 0.339 4.679 4.340 0.000 0.000 0.289 83 L C -0.689 176.181 176.870 -0.001 0.000 1.057 83 L CA 0.079 54.834 54.840 -0.142 0.000 0.811 83 L CB 0.484 42.180 42.059 -0.604 0.000 1.184 83 L HN 0.302 nan 8.230 nan 0.000 0.429 84 K N 4.480 124.912 120.400 0.052 0.000 2.143 84 K HA 0.212 4.532 4.320 0.000 0.000 0.272 84 K C 0.755 177.426 176.600 0.118 0.000 1.001 84 K CA -0.624 55.708 56.287 0.076 0.000 0.915 84 K CB 1.263 33.795 32.500 0.054 0.000 1.047 84 K HN 0.497 nan 8.250 nan 0.000 0.458 85 L N 2.430 123.709 121.223 0.093 0.000 2.261 85 L HA -0.178 4.162 4.340 0.000 0.000 0.216 85 L C 1.629 178.374 176.870 -0.208 0.000 1.114 85 L CA 1.807 56.649 54.840 0.003 0.000 0.777 85 L CB -0.482 41.591 42.059 0.023 0.000 0.910 85 L HN 0.830 nan 8.230 nan 0.000 0.440 86 S N -3.149 112.509 115.700 -0.071 0.000 2.593 86 S HA 0.002 4.472 4.470 0.000 0.000 0.217 86 S C 1.415 175.988 174.600 -0.045 0.000 0.966 86 S CA 0.277 58.435 58.200 -0.071 0.000 0.914 86 S CB -0.357 62.837 63.200 -0.010 0.000 0.776 86 S HN 0.417 nan 8.310 nan 0.000 0.523 87 D N 1.304 121.711 120.400 0.013 0.000 2.213 87 D HA 0.036 4.676 4.640 0.000 0.000 0.205 87 D C 1.490 177.903 176.300 0.187 0.000 0.961 87 D CA 0.958 55.023 54.000 0.109 0.000 0.853 87 D CB -0.039 40.857 40.800 0.159 0.000 0.967 87 D HN 0.828 nan 8.370 nan 0.000 0.496 88 W N -1.404 119.947 121.300 0.085 0.000 2.520 88 W HA 0.311 4.971 4.660 -0.000 0.000 0.272 88 W C -0.499 176.169 176.519 0.249 0.000 0.984 88 W CA -0.454 56.974 57.345 0.139 0.000 1.314 88 W CB -0.088 29.442 29.460 0.117 0.000 0.945 88 W HN -0.282 nan 8.180 nan 0.000 0.596 89 F N 3.841 123.165 119.950 -1.043 0.000 2.495 89 F HA 0.546 5.073 4.527 0.000 0.000 0.327 89 F C -0.614 174.928 175.800 -0.430 0.000 1.103 89 F CA -1.490 55.949 58.000 -0.935 0.000 0.949 89 F CB 1.354 39.398 39.000 -1.593 0.000 1.142 89 F HN -0.180 nan 8.300 nan 0.000 0.457 90 N N 7.613 125.828 118.700 -0.808 0.000 2.640 90 N HA 0.241 4.981 4.740 0.000 0.000 0.262 90 N C -2.297 172.760 175.510 -0.754 0.000 1.174 90 N CA -1.717 51.023 53.050 -0.517 0.000 0.791 90 N CB 2.082 40.448 38.487 -0.201 0.000 1.279 90 N HN 0.272 nan 8.380 nan 0.000 0.535 91 P HA -0.122 nan 4.420 nan 0.000 0.217 91 P C 0.829 177.761 177.300 -0.614 0.000 1.148 91 P CA 1.053 63.624 63.100 -0.882 0.000 0.828 91 P CB -0.124 31.110 31.700 -0.775 0.000 0.783 92 F N -0.099 119.687 119.950 -0.273 0.000 2.772 92 F HA 0.052 4.579 4.527 0.000 0.000 0.302 92 F C 1.931 177.624 175.800 -0.179 0.000 1.225 92 F CA 0.495 58.385 58.000 -0.184 0.000 1.429 92 F CB -0.637 38.277 39.000 -0.144 0.000 1.104 92 F HN -0.167 nan 8.300 nan 0.000 0.550 93 K N 0.175 120.507 120.400 -0.114 0.000 2.353 93 K HA 0.202 4.522 4.320 0.000 0.000 0.195 93 K C 0.343 176.875 176.600 -0.113 0.000 1.031 93 K CA 0.308 56.532 56.287 -0.104 0.000 1.079 93 K CB 0.456 32.871 32.500 -0.141 0.000 0.857 93 K HN 0.055 nan 8.250 nan 0.000 0.535 94 R N 0.321 120.728 120.500 -0.155 0.000 2.818 94 R HA 0.214 4.554 4.340 0.000 0.000 0.258 94 R C -2.388 173.784 176.300 -0.213 0.000 1.797 94 R CA -1.561 54.427 56.100 -0.188 0.000 1.532 94 R CB 0.988 31.146 30.300 -0.237 0.000 1.413 94 R HN -0.142 nan 8.270 nan 0.000 0.622 95 P HA -0.142 nan 4.420 nan 0.000 0.217 95 P C 1.091 178.314 177.300 -0.128 0.000 1.151 95 P CA 0.879 63.910 63.100 -0.116 0.000 0.828 95 P CB 0.416 32.079 31.700 -0.061 0.000 0.788 96 E N 0.522 120.633 120.200 -0.148 0.000 2.516 96 E HA -0.025 4.325 4.350 0.000 0.000 0.199 96 E C 0.401 176.937 176.600 -0.107 0.000 1.069 96 E CA 0.455 56.774 56.400 -0.135 0.000 0.876 96 E CB -0.871 28.760 29.700 -0.115 0.000 0.843 96 E HN 0.164 nan 8.360 nan 0.000 0.530 97 V N -2.698 117.070 119.914 -0.244 0.000 3.181 97 V HA 0.553 4.673 4.120 0.000 0.000 0.308 97 V C 0.152 175.990 176.094 -0.426 0.000 1.214 97 V CA -1.112 60.934 62.300 -0.424 0.000 1.053 97 V CB 1.600 32.626 31.823 -1.327 0.000 1.069 97 V HN -0.051 nan 8.190 nan 0.000 0.441 98 V N 0.431 119.903 119.914 -0.736 0.000 2.637 98 V HA 0.529 4.649 4.120 0.000 0.000 0.296 98 V C 1.174 177.195 176.094 -0.122 0.000 1.046 98 V CA 0.816 62.861 62.300 -0.425 0.000 1.066 98 V CB 0.212 31.664 31.823 -0.619 0.000 0.968 98 V HN 1.308 nan 8.190 nan 0.000 0.483 99 T N -0.027 114.505 114.554 -0.035 0.000 3.041 99 T HA 0.429 4.779 4.350 0.000 0.000 0.276 99 T C 0.184 174.966 174.700 0.136 0.000 0.948 99 T CA -0.195 61.991 62.100 0.142 0.000 0.885 99 T CB 0.385 69.265 68.868 0.021 0.000 1.175 99 T HN 0.429 nan 8.240 nan 0.000 0.529 100 M N 2.995 122.594 119.600 -0.002 0.000 2.277 100 M HA 0.405 4.885 4.480 0.000 0.000 0.282 100 M C -0.634 175.585 176.300 -0.136 0.000 1.074 100 M CA -0.496 54.767 55.300 -0.061 0.000 0.954 100 M CB 1.721 34.286 32.600 -0.057 0.000 1.672 100 M HN 0.318 nan 8.290 nan 0.000 0.471 101 T N -0.667 113.709 114.554 -0.298 0.000 2.922 101 T HA 0.464 4.814 4.350 0.000 0.000 0.285 101 T C 1.097 175.411 174.700 -0.642 0.000 1.005 101 T CA -0.539 61.243 62.100 -0.530 0.000 1.061 101 T CB 1.780 70.042 68.868 -1.009 0.000 1.007 101 T HN 0.721 nan 8.240 nan 0.000 0.502 102 K N 0.911 121.001 120.400 -0.517 0.000 2.097 102 K HA -0.195 4.126 4.320 0.000 0.000 0.214 102 K C 1.251 177.790 176.600 -0.103 0.000 1.052 102 K CA 2.464 58.626 56.287 -0.208 0.000 0.932 102 K CB -0.421 32.079 32.500 -0.000 0.000 0.716 102 K HN 0.930 nan 8.250 nan 0.000 0.455 103 W N 2.356 123.707 121.300 0.084 0.000 3.468 103 W HA 0.112 4.772 4.660 0.000 0.000 0.327 103 W C -0.080 176.472 176.519 0.054 0.000 1.259 103 W CA -0.080 57.302 57.345 0.062 0.000 1.706 103 W CB -0.850 28.646 29.460 0.059 0.000 1.007 103 W HN 0.187 nan 8.180 nan 0.000 0.764 104 K N -0.971 119.357 120.400 -0.120 0.000 3.274 104 K HA -0.322 3.998 4.320 0.000 0.000 0.305 104 K C 0.108 176.657 176.600 -0.085 0.000 1.225 104 K CA 1.268 57.508 56.287 -0.079 0.000 0.904 104 K CB -2.119 30.394 32.500 0.022 0.000 1.227 104 K HN 0.438 nan 8.250 nan 0.000 0.453 105 A N 1.887 124.600 122.820 -0.179 0.000 2.409 105 A HA 0.434 4.754 4.320 0.000 0.000 0.267 105 A C -1.887 175.604 177.584 -0.154 0.000 1.127 105 A CA -1.118 50.878 52.037 -0.068 0.000 0.795 105 A CB 0.304 19.382 19.000 0.130 0.000 1.061 105 A HN 0.338 nan 8.150 nan 0.000 0.502 106 P HA 0.198 nan 4.420 nan 0.000 0.271 106 P C -0.696 176.443 177.300 -0.269 0.000 1.218 106 P CA -0.004 62.898 63.100 -0.330 0.000 0.780 106 P CB 1.051 32.221 31.700 -0.884 0.000 0.901 107 V N 3.936 123.783 119.914 -0.112 0.000 2.313 107 V HA 0.098 4.218 4.120 0.000 0.000 0.278 107 V C 0.487 176.644 176.094 0.104 0.000 1.017 107 V CA -0.781 61.480 62.300 -0.065 0.000 0.823 107 V CB 1.480 33.311 31.823 0.013 0.000 1.010 107 V HN 0.268 nan 8.190 nan 0.000 0.443 108 V N 5.208 125.077 119.914 -0.075 0.000 2.415 108 V HA 0.241 4.361 4.120 0.000 0.000 0.267 108 V C -0.356 175.800 176.094 0.103 0.000 1.042 108 V CA -0.094 62.280 62.300 0.124 0.000 1.000 108 V CB -0.157 31.638 31.823 -0.046 0.000 1.015 108 V HN 0.838 nan 8.190 nan 0.000 0.478 109 W N 1.793 123.302 121.300 0.349 0.000 2.882 109 W HA 0.563 5.223 4.660 -0.000 0.000 0.345 109 W C 0.138 176.861 176.519 0.339 0.000 1.125 109 W CA -1.051 56.471 57.345 0.296 0.000 1.167 109 W CB 0.949 30.497 29.460 0.147 0.000 1.431 109 W HN 0.384 nan 8.180 nan 0.000 0.543 110 E N 0.656 121.161 120.200 0.508 0.000 2.480 110 E HA 0.332 4.682 4.350 0.000 0.000 0.258 110 E C 1.020 177.669 176.600 0.081 0.000 0.984 110 E CA 1.778 58.355 56.400 0.295 0.000 0.930 110 E CB 0.162 29.964 29.700 0.171 0.000 0.936 110 E HN 0.682 nan 8.360 nan 0.000 0.466 111 G N 3.005 111.683 108.800 -0.204 0.000 2.175 111 G HA2 -0.304 3.656 3.960 0.000 0.000 0.244 111 G HA3 -0.304 3.656 3.960 0.000 0.000 0.244 111 G C 0.836 175.616 174.900 -0.200 0.000 0.982 111 G CA 0.854 45.816 45.100 -0.229 0.000 0.641 111 G HN 0.805 nan 8.290 nan 0.000 0.527 112 T N -2.164 112.326 114.554 -0.107 0.000 3.022 112 T HA 0.492 4.842 4.350 0.000 0.000 0.250 112 T C 0.743 175.485 174.700 0.070 0.000 1.060 112 T CA 0.874 62.923 62.100 -0.086 0.000 1.013 112 T CB 0.040 68.942 68.868 0.057 0.000 0.982 112 T HN 1.272 nan 8.240 nan 0.000 0.508 113 Y N 0.021 120.497 120.300 0.293 0.000 2.446 113 Y HA 0.761 5.311 4.550 0.000 0.000 0.338 113 Y C -0.397 175.706 175.900 0.338 0.000 1.055 113 Y CA -2.309 56.072 58.100 0.469 0.000 1.101 113 Y CB 0.883 39.717 38.460 0.623 0.000 1.221 113 Y HN -0.162 nan 8.280 nan 0.000 0.460 114 N N 3.403 122.449 118.700 0.576 0.000 3.091 114 N HA 0.150 4.890 4.740 0.000 0.000 0.255 114 N C 0.783 176.567 175.510 0.457 0.000 1.204 114 N CA -0.203 53.077 53.050 0.385 0.000 0.990 114 N CB 0.242 38.906 38.487 0.294 0.000 1.260 114 N HN 0.965 nan 8.380 nan 0.000 0.502 115 R N 1.687 122.498 120.500 0.519 0.000 2.159 115 R HA -0.109 4.232 4.340 0.000 0.000 0.237 115 R C 1.517 177.970 176.300 0.254 0.000 1.131 115 R CA 1.563 57.887 56.100 0.374 0.000 0.982 115 R CB 0.133 30.657 30.300 0.372 0.000 0.868 115 R HN 0.495 nan 8.270 nan 0.000 0.453 116 A N 0.155 123.108 122.820 0.222 0.000 1.877 116 A HA -0.114 4.206 4.320 0.000 0.000 0.216 116 A C 2.233 179.916 177.584 0.166 0.000 1.186 116 A CA 1.532 53.669 52.037 0.166 0.000 0.620 116 A CB -0.590 18.489 19.000 0.132 0.000 0.822 116 A HN 0.201 nan 8.150 nan 0.000 0.443 117 V N 0.180 120.205 119.914 0.185 0.000 2.255 117 V HA -0.288 3.832 4.120 0.000 0.000 0.247 117 V C 2.596 178.793 176.094 0.172 0.000 1.051 117 V CA 2.115 64.521 62.300 0.177 0.000 1.018 117 V CB -0.805 31.144 31.823 0.210 0.000 0.641 117 V HN 0.578 nan 8.190 nan 0.000 0.445 118 L N -0.312 121.015 121.223 0.174 0.000 2.079 118 L HA -0.209 4.131 4.340 0.000 0.000 0.210 118 L C 2.371 179.393 176.870 0.254 0.000 1.081 118 L CA 1.596 56.503 54.840 0.111 0.000 0.752 118 L CB -0.704 41.398 42.059 0.073 0.000 0.896 118 L HN 0.373 nan 8.230 nan 0.000 0.433 119 D N -0.513 120.043 120.400 0.260 0.000 2.144 119 D HA -0.185 4.455 4.640 0.000 0.000 0.200 119 D C 1.844 178.280 176.300 0.227 0.000 0.978 119 D CA 1.158 55.341 54.000 0.304 0.000 0.833 119 D CB -0.185 40.742 40.800 0.211 0.000 0.961 119 D HN 0.416 nan 8.370 nan 0.000 0.470 120 N N -0.670 118.131 118.700 0.168 0.000 2.058 120 N HA -0.233 4.507 4.740 0.000 0.000 0.191 120 N C 2.021 177.601 175.510 0.116 0.000 1.037 120 N CA 0.691 53.813 53.050 0.120 0.000 0.848 120 N CB -0.122 38.431 38.487 0.109 0.000 1.021 120 N HN 0.055 nan 8.380 nan 0.000 0.422 121 Y N 0.753 121.048 120.300 -0.008 0.000 2.014 121 Y HA -0.322 4.228 4.550 0.000 0.000 0.270 121 Y C 1.828 177.682 175.900 -0.076 0.000 1.145 121 Y CA 2.115 60.149 58.100 -0.109 0.000 1.106 121 Y CB -0.884 37.398 38.460 -0.297 0.000 0.968 121 Y HN 0.199 nan 8.280 nan 0.000 0.484 122 Y N -0.336 120.048 120.300 0.140 0.000 2.333 122 Y HA -0.194 4.356 4.550 0.000 0.000 0.290 122 Y C 2.554 178.498 175.900 0.072 0.000 1.144 122 Y CA 0.624 58.763 58.100 0.064 0.000 1.228 122 Y CB -0.626 37.910 38.460 0.127 0.000 0.985 122 Y HN 0.301 nan 8.280 nan 0.000 0.542 123 A N 0.391 123.358 122.820 0.244 0.000 1.969 123 A HA -0.182 4.138 4.320 0.000 0.000 0.218 123 A C 2.039 179.642 177.584 0.031 0.000 1.169 123 A CA 1.384 53.498 52.037 0.129 0.000 0.635 123 A CB -0.394 18.641 19.000 0.057 0.000 0.810 123 A HN 0.380 nan 8.150 nan 0.000 0.445 124 K N -0.597 119.779 120.400 -0.039 0.000 2.439 124 K HA -0.043 4.277 4.320 0.000 0.000 0.197 124 K C 1.541 178.090 176.600 -0.085 0.000 1.041 124 K CA 0.985 57.224 56.287 -0.079 0.000 0.970 124 K CB 0.003 32.422 32.500 -0.134 0.000 0.773 124 K HN 0.605 nan 8.250 nan 0.000 0.479 125 Q N 0.097 119.855 119.800 -0.069 0.000 2.281 125 Q HA 0.097 4.437 4.340 0.000 0.000 0.215 125 Q C -0.741 175.273 176.000 0.024 0.000 0.867 125 Q CA -0.055 55.727 55.803 -0.036 0.000 0.940 125 Q CB 0.689 29.405 28.738 -0.037 0.000 1.111 125 Q HN 0.069 nan 8.270 nan 0.000 0.513 126 K N 1.614 122.046 120.400 0.054 0.000 3.974 126 K HA -0.178 4.142 4.320 0.000 0.000 0.280 126 K C -0.274 176.371 176.600 0.076 0.000 0.949 126 K CA 0.359 56.684 56.287 0.064 0.000 0.817 126 K CB -2.067 30.449 32.500 0.027 0.000 1.535 126 K HN 0.417 nan 8.250 nan 0.000 0.444 127 I N -2.364 118.281 120.570 0.125 0.000 2.677 127 I HA 0.464 4.634 4.170 0.000 0.000 0.305 127 I C 0.102 176.266 176.117 0.079 0.000 0.988 127 I CA -0.416 60.938 61.300 0.090 0.000 1.260 127 I CB 1.863 39.932 38.000 0.116 0.000 1.410 127 I HN 0.018 nan 8.210 nan 0.000 0.523 128 T N 4.145 118.729 114.554 0.050 0.000 2.848 128 T HA 0.536 4.886 4.350 0.000 0.000 0.285 128 T C -0.432 174.313 174.700 0.075 0.000 0.995 128 T CA -0.472 61.657 62.100 0.048 0.000 0.970 128 T CB 1.785 70.678 68.868 0.042 0.000 0.976 128 T HN 0.443 nan 8.240 nan 0.000 0.441 129 V N 2.319 122.270 119.914 0.063 0.000 2.483 129 V HA 0.801 4.921 4.120 0.000 0.000 0.295 129 V C 0.742 176.971 176.094 0.225 0.000 1.035 129 V CA -0.679 61.709 62.300 0.146 0.000 0.896 129 V CB 1.734 33.567 31.823 0.016 0.000 0.986 129 V HN 1.038 nan 8.190 nan 0.000 0.447 130 G N 3.187 112.201 108.800 0.356 0.000 2.400 130 G HA2 0.671 4.632 3.960 0.000 0.000 0.333 130 G HA3 0.671 4.632 3.960 0.000 0.000 0.333 130 G C -1.582 173.639 174.900 0.534 0.000 1.143 130 G CA -0.490 44.901 45.100 0.485 0.000 0.914 130 G HN 0.581 nan 8.290 nan 0.000 0.480 131 L N 1.607 123.160 121.223 0.549 0.000 2.482 131 L HA 0.647 4.988 4.340 0.000 0.000 0.269 131 L C 0.078 177.244 176.870 0.494 0.000 0.967 131 L CA -0.659 54.449 54.840 0.445 0.000 0.851 131 L CB 1.945 44.187 42.059 0.304 0.000 1.242 131 L HN 0.620 nan 8.230 nan 0.000 0.404 132 T N 2.361 117.127 114.554 0.353 0.000 2.770 132 T HA 0.638 4.988 4.350 0.000 0.000 0.297 132 T C -0.513 174.285 174.700 0.164 0.000 0.997 132 T CA -0.631 61.651 62.100 0.304 0.000 0.949 132 T CB 1.107 70.123 68.868 0.246 0.000 0.941 132 T HN 0.558 nan 8.240 nan 0.000 0.457 133 V N 5.041 124.986 119.914 0.051 0.000 2.513 133 V HA 0.750 4.870 4.120 0.000 0.000 0.299 133 V C -1.566 174.483 176.094 -0.075 0.000 1.035 133 V CA -1.155 61.060 62.300 -0.142 0.000 0.889 133 V CB 1.152 32.604 31.823 -0.617 0.000 0.988 133 V HN 0.868 nan 8.190 nan 0.000 0.440 134 F N 5.112 124.959 119.950 -0.172 0.000 2.444 134 F HA 0.807 5.334 4.527 0.000 0.000 0.342 134 F C 0.458 176.201 175.800 -0.096 0.000 1.121 134 F CA -0.310 57.641 58.000 -0.081 0.000 0.997 134 F CB 1.985 40.956 39.000 -0.049 0.000 1.130 134 F HN 0.657 nan 8.300 nan 0.000 0.454 135 A N 3.876 126.770 122.820 0.122 0.000 2.357 135 A HA 0.814 5.134 4.320 0.000 0.000 0.295 135 A C -1.492 176.221 177.584 0.214 0.000 1.121 135 A CA -0.603 51.525 52.037 0.152 0.000 0.742 135 A CB 0.917 19.972 19.000 0.091 0.000 1.181 135 A HN 0.510 nan 8.150 nan 0.000 0.454 136 V N 2.209 122.309 119.914 0.309 0.000 2.769 136 V HA 0.764 4.884 4.120 0.000 0.000 0.312 136 V C 1.327 177.528 176.094 0.179 0.000 1.061 136 V CA 0.542 62.977 62.300 0.225 0.000 0.931 136 V CB 1.195 33.145 31.823 0.212 0.000 1.010 136 V HN 1.991 nan 8.190 nan 0.000 0.433 137 G N 4.192 113.058 108.800 0.110 0.000 2.704 137 G HA2 -0.330 3.630 3.960 0.000 0.000 0.344 137 G HA3 -0.330 3.630 3.960 0.000 0.000 0.344 137 G C 1.054 175.991 174.900 0.062 0.000 1.200 137 G CA 0.977 46.115 45.100 0.064 0.000 0.962 137 G HN 0.662 nan 8.290 nan 0.000 0.552 138 R N -0.208 120.305 120.500 0.022 0.000 2.115 138 R HA 0.010 4.351 4.340 0.000 0.000 0.230 138 R C 2.352 178.781 176.300 0.215 0.000 1.111 138 R CA 2.034 58.182 56.100 0.081 0.000 0.976 138 R CB -1.191 29.112 30.300 0.005 0.000 0.870 138 R HN 0.665 nan 8.270 nan 0.000 0.445 139 Y N 1.377 121.824 120.300 0.245 0.000 2.224 139 Y HA -0.064 4.486 4.550 0.000 0.000 0.289 139 Y C 2.405 178.432 175.900 0.212 0.000 1.146 139 Y CA 0.371 58.659 58.100 0.313 0.000 1.182 139 Y CB -0.627 37.969 38.460 0.226 0.000 0.983 139 Y HN -0.075 nan 8.280 nan 0.000 0.524 140 I N -0.358 120.367 120.570 0.257 0.000 2.208 140 I HA -0.285 3.885 4.170 0.000 0.000 0.245 140 I C 1.942 178.076 176.117 0.028 0.000 1.097 140 I CA 1.571 62.943 61.300 0.120 0.000 1.363 140 I CB -0.311 37.728 38.000 0.065 0.000 1.051 140 I HN 0.142 nan 8.210 nan 0.000 0.413 141 E N -0.239 119.922 120.200 -0.064 0.000 2.112 141 E HA -0.117 4.233 4.350 0.000 0.000 0.190 141 E C 2.061 178.448 176.600 -0.355 0.000 0.979 141 E CA 0.974 57.225 56.400 -0.249 0.000 0.814 141 E CB -0.106 29.347 29.700 -0.412 0.000 0.762 141 E HN 0.503 nan 8.360 nan 0.000 0.460 142 H N -2.172 116.843 119.070 -0.092 0.000 2.563 142 H HA 0.159 4.715 4.556 0.000 0.000 0.264 142 H C 0.633 175.575 175.328 -0.643 0.000 0.957 142 H CA 0.841 56.655 56.048 -0.389 0.000 1.173 142 H CB 0.563 30.009 29.762 -0.527 0.000 1.420 142 H HN 0.275 nan 8.280 nan 0.000 0.551 143 Y N -1.693 118.729 120.300 0.203 0.000 2.856 143 Y HA -0.024 4.526 4.550 0.000 0.000 0.252 143 Y C 2.008 177.974 175.900 0.110 0.000 1.145 143 Y CA -0.331 57.865 58.100 0.161 0.000 1.204 143 Y CB -0.033 38.527 38.460 0.166 0.000 1.403 143 Y HN -0.115 nan 8.280 nan 0.000 0.462 144 L N 1.839 123.196 121.223 0.222 0.000 2.085 144 L HA -0.314 4.026 4.340 0.000 0.000 0.218 144 L C 2.144 179.078 176.870 0.106 0.000 1.080 144 L CA 2.474 57.383 54.840 0.115 0.000 0.776 144 L CB -0.488 41.598 42.059 0.045 0.000 0.891 144 L HN 0.427 nan 8.230 nan 0.000 0.437 145 E N -0.926 119.313 120.200 0.064 0.000 2.047 145 E HA -0.226 4.124 4.350 0.000 0.000 0.191 145 E C 1.979 178.612 176.600 0.054 0.000 0.987 145 E CA 1.283 57.696 56.400 0.022 0.000 0.799 145 E CB -0.134 29.559 29.700 -0.012 0.000 0.752 145 E HN 0.668 nan 8.360 nan 0.000 0.449 146 E N -0.079 120.185 120.200 0.106 0.000 2.085 146 E HA -0.213 4.137 4.350 0.000 0.000 0.194 146 E C 1.836 178.520 176.600 0.140 0.000 0.994 146 E CA 1.113 57.587 56.400 0.123 0.000 0.801 146 E CB -0.271 29.538 29.700 0.182 0.000 0.743 146 E HN 0.267 nan 8.360 nan 0.000 0.453 147 F N 1.637 121.621 119.950 0.055 0.000 1.997 147 F HA -0.238 4.289 4.527 0.000 0.000 0.296 147 F C 2.099 177.856 175.800 -0.071 0.000 1.160 147 F CA 1.590 59.612 58.000 0.038 0.000 1.176 147 F CB -0.447 38.543 39.000 -0.017 0.000 0.964 147 F HN -0.108 nan 8.300 nan 0.000 0.484 148 L N -0.502 120.694 121.223 -0.045 0.000 2.021 148 L HA -0.327 4.013 4.340 0.000 0.000 0.215 148 L C 2.343 179.040 176.870 -0.289 0.000 1.074 148 L CA 2.026 56.659 54.840 -0.345 0.000 0.760 148 L CB -1.503 40.401 42.059 -0.258 0.000 0.889 148 L HN 0.257 nan 8.230 nan 0.000 0.433 149 T N -0.255 114.213 114.554 -0.143 0.000 2.580 149 T HA -0.224 4.127 4.350 0.000 0.000 0.265 149 T C 2.088 176.717 174.700 -0.118 0.000 1.063 149 T CA 2.134 64.175 62.100 -0.098 0.000 1.170 149 T CB -0.367 68.474 68.868 -0.046 0.000 0.863 149 T HN 0.588 nan 8.240 nan 0.000 0.418 150 S N 1.954 117.604 115.700 -0.083 0.000 2.399 150 S HA 0.037 4.507 4.470 0.000 0.000 0.231 150 S C 2.397 176.860 174.600 -0.228 0.000 1.022 150 S CA 0.927 59.112 58.200 -0.025 0.000 0.983 150 S CB -0.628 62.685 63.200 0.188 0.000 0.803 150 S HN 0.530 nan 8.310 nan 0.000 0.480 151 A N 2.505 125.013 122.820 -0.519 0.000 1.972 151 A HA -0.101 4.219 4.320 0.000 0.000 0.219 151 A C 2.108 179.535 177.584 -0.262 0.000 1.169 151 A CA 1.739 53.195 52.037 -0.968 0.000 0.635 151 A CB -1.043 17.312 19.000 -1.076 0.000 0.810 151 A HN 0.592 nan 8.150 nan 0.000 0.446 152 N N -0.140 118.503 118.700 -0.094 0.000 2.171 152 N HA -0.140 4.600 4.740 0.000 0.000 0.184 152 N C 1.678 177.147 175.510 -0.068 0.000 1.021 152 N CA 1.874 54.969 53.050 0.074 0.000 0.854 152 N CB -0.269 38.259 38.487 0.069 0.000 0.994 152 N HN 0.520 nan 8.380 nan 0.000 0.426 153 K N -1.440 118.843 120.400 -0.195 0.000 2.155 153 K HA -0.082 4.238 4.320 0.000 0.000 0.203 153 K C 0.915 177.266 176.600 -0.414 0.000 1.052 153 K CA 1.074 57.158 56.287 -0.339 0.000 0.948 153 K CB 0.031 32.235 32.500 -0.493 0.000 0.728 153 K HN 0.372 nan 8.250 nan 0.000 0.448 154 H N -1.935 117.096 119.070 -0.065 0.000 3.017 154 H HA 0.063 4.619 4.556 -0.000 0.000 0.255 154 H C -0.432 174.893 175.328 -0.004 0.000 0.990 154 H CA -0.281 55.764 56.048 -0.005 0.000 1.205 154 H CB 0.140 29.962 29.762 0.100 0.000 1.460 154 H HN 0.019 nan 8.280 nan 0.000 0.478 155 F N 3.403 123.180 119.950 -0.288 0.000 2.472 155 F HA 0.136 4.663 4.527 0.000 0.000 0.364 155 F C 0.915 176.648 175.800 -0.111 0.000 1.090 155 F CA -0.685 57.137 58.000 -0.297 0.000 1.188 155 F CB 0.360 39.038 39.000 -0.536 0.000 1.105 155 F HN 0.011 nan 8.300 nan 0.000 0.536 156 M N 5.561 124.791 119.600 -0.617 0.000 2.173 156 M HA -0.184 4.297 4.480 0.000 0.000 0.197 156 M C -0.200 176.023 176.300 -0.128 0.000 0.296 156 M CA 0.525 55.540 55.300 -0.475 0.000 0.385 156 M CB -2.971 29.149 32.600 -0.799 0.000 1.141 156 M HN 0.253 nan 8.290 nan 0.000 0.938 157 V N -1.284 118.604 119.914 -0.044 0.000 2.720 157 V HA 0.405 4.525 4.120 0.000 0.000 0.307 157 V C 1.659 177.750 176.094 -0.005 0.000 1.071 157 V CA 0.499 62.791 62.300 -0.013 0.000 1.199 157 V CB 0.135 31.965 31.823 0.013 0.000 0.900 157 V HN 1.124 nan 8.190 nan 0.000 0.494 158 G N 1.976 110.726 108.800 -0.083 0.000 2.141 158 G HA2 -0.183 3.777 3.960 0.000 0.000 0.242 158 G HA3 -0.183 3.777 3.960 0.000 0.000 0.242 158 G C -0.031 174.587 174.900 -0.471 0.000 0.982 158 G CA 0.326 45.294 45.100 -0.219 0.000 0.662 158 G HN 1.118 nan 8.290 nan 0.000 0.527 159 H N -0.518 118.500 119.070 -0.086 0.000 2.895 159 H HA 0.395 4.952 4.556 0.000 0.000 0.373 159 H C -2.723 172.539 175.328 -0.109 0.000 1.174 159 H CA -1.660 54.334 56.048 -0.089 0.000 1.144 159 H CB 2.230 31.920 29.762 -0.119 0.000 1.793 159 H HN 0.026 nan 8.280 nan 0.000 0.551 160 P HA 0.099 nan 4.420 nan 0.000 0.271 160 P C -0.780 176.483 177.300 -0.063 0.000 1.216 160 P CA -0.138 62.944 63.100 -0.030 0.000 0.776 160 P CB 0.805 32.500 31.700 -0.008 0.000 0.881 161 V N 4.627 124.452 119.914 -0.149 0.000 2.655 161 V HA 0.334 4.454 4.120 0.000 0.000 0.301 161 V C -0.159 175.728 176.094 -0.345 0.000 1.082 161 V CA -0.386 61.778 62.300 -0.227 0.000 0.899 161 V CB 1.809 33.428 31.823 -0.340 0.000 1.014 161 V HN 0.394 nan 8.190 nan 0.000 0.429 162 I N 4.545 124.960 120.570 -0.259 0.000 2.392 162 I HA 0.480 4.650 4.170 0.000 0.000 0.295 162 I C -0.745 175.099 176.117 -0.455 0.000 0.985 162 I CA -0.284 60.786 61.300 -0.382 0.000 1.221 162 I CB 1.462 39.233 38.000 -0.382 0.000 1.366 162 I HN 0.442 nan 8.210 nan 0.000 0.467 163 F N 5.102 124.888 119.950 -0.273 0.000 2.404 163 F HA 0.369 4.896 4.527 -0.000 0.000 0.354 163 F C -0.536 175.121 175.800 -0.239 0.000 1.122 163 F CA -0.738 57.184 58.000 -0.129 0.000 1.080 163 F CB 0.971 39.995 39.000 0.041 0.000 1.131 163 F HN 0.313 nan 8.300 nan 0.000 0.471 164 Y N 4.760 125.290 120.300 0.383 0.000 2.434 164 Y HA 0.345 4.895 4.550 0.000 0.000 0.341 164 Y C -0.168 175.841 175.900 0.183 0.000 0.965 164 Y CA -1.037 57.249 58.100 0.310 0.000 1.205 164 Y CB 0.471 39.138 38.460 0.345 0.000 1.121 164 Y HN 0.231 nan 8.280 nan 0.000 0.507 165 I N 5.034 125.749 120.570 0.241 0.000 2.304 165 I HA 0.241 4.411 4.170 0.000 0.000 0.291 165 I C -0.380 175.760 176.117 0.040 0.000 1.018 165 I CA -1.119 60.227 61.300 0.076 0.000 1.260 165 I CB 0.743 38.764 38.000 0.035 0.000 1.390 165 I HN 0.582 nan 8.210 nan 0.000 0.475 166 M N 7.892 127.378 119.600 -0.190 0.000 2.066 166 M HA 0.429 4.909 4.480 0.000 0.000 0.340 166 M C -0.179 176.024 176.300 -0.162 0.000 1.053 166 M CA -0.457 54.652 55.300 -0.319 0.000 0.983 166 M CB 1.315 33.144 32.600 -1.285 0.000 1.520 166 M HN 0.458 nan 8.290 nan 0.000 0.428 167 V N 0.245 120.156 119.914 -0.005 0.000 3.141 167 V HA 0.735 4.855 4.120 0.000 0.000 0.312 167 V C 0.084 176.227 176.094 0.083 0.000 1.157 167 V CA -0.684 61.647 62.300 0.051 0.000 1.041 167 V CB 2.245 34.092 31.823 0.040 0.000 1.071 167 V HN 0.818 nan 8.190 nan 0.000 0.441 168 D N -0.400 120.056 120.400 0.093 0.000 2.360 168 D HA 0.103 4.743 4.640 0.000 0.000 0.210 168 D C 0.030 176.371 176.300 0.068 0.000 1.047 168 D CA 0.477 54.531 54.000 0.089 0.000 0.854 168 D CB 0.570 41.427 40.800 0.095 0.000 0.936 168 D HN 0.717 nan 8.370 nan 0.000 0.514 169 D N 1.334 121.768 120.400 0.057 0.000 2.337 169 D HA 0.032 4.672 4.640 0.000 0.000 0.238 169 D C -0.252 176.066 176.300 0.029 0.000 1.331 169 D CA -0.567 53.457 54.000 0.041 0.000 0.967 169 D CB 1.751 42.572 40.800 0.034 0.000 1.382 169 D HN -0.103 nan 8.370 nan 0.000 0.549 170 V N 2.546 122.478 119.914 0.030 0.000 2.266 170 V HA 0.394 4.514 4.120 0.000 0.000 0.240 170 V C 0.939 177.038 176.094 0.008 0.000 1.225 170 V CA 0.829 63.140 62.300 0.018 0.000 1.237 170 V CB -0.675 31.162 31.823 0.024 0.000 1.343 170 V HN 0.565 nan 8.190 nan 0.000 0.496 171 S N 2.509 118.208 115.700 -0.001 0.000 1.540 171 S HA 0.042 4.512 4.470 0.000 0.000 0.173 171 S C 1.258 175.848 174.600 -0.016 0.000 0.670 171 S CA 0.009 58.204 58.200 -0.007 0.000 1.643 171 S CB -0.372 62.828 63.200 -0.001 0.000 0.977 171 S HN 0.541 nan 8.310 nan 0.000 0.367 172 R N 1.266 121.758 120.500 -0.013 0.000 2.200 172 R HA 0.352 4.692 4.340 0.000 0.000 0.208 172 R C 1.060 177.341 176.300 -0.032 0.000 1.033 172 R CA 0.952 57.039 56.100 -0.021 0.000 1.000 172 R CB -0.313 29.980 30.300 -0.011 0.000 0.906 172 R HN 0.696 nan 8.270 nan 0.000 0.462 173 M N 2.374 121.954 119.600 -0.032 0.000 2.217 173 M HA 0.270 4.750 4.480 0.000 0.000 0.352 173 M C -2.260 173.990 176.300 -0.084 0.000 1.376 173 M CA -1.651 53.616 55.300 -0.054 0.000 1.107 173 M CB 0.500 33.065 32.600 -0.057 0.000 1.723 173 M HN -0.249 nan 8.290 nan 0.000 0.461 174 P HA 0.297 nan 4.420 nan 0.000 0.276 174 P C -1.429 175.762 177.300 -0.181 0.000 1.244 174 P CA -0.439 62.595 63.100 -0.110 0.000 0.801 174 P CB 0.983 32.631 31.700 -0.087 0.000 1.006 175 L N 2.411 123.528 121.223 -0.175 0.000 2.384 175 L HA 0.381 4.721 4.340 0.000 0.000 0.261 175 L C 0.615 177.384 176.870 -0.167 0.000 1.024 175 L CA -0.483 54.202 54.840 -0.258 0.000 0.899 175 L CB 0.413 42.345 42.059 -0.212 0.000 1.243 175 L HN 0.332 nan 8.230 nan 0.000 0.449 176 I N -1.936 118.534 120.570 -0.167 0.000 3.079 176 I HA 0.392 4.562 4.170 0.000 0.000 0.295 176 I C 0.503 176.586 176.117 -0.056 0.000 1.094 176 I CA -0.466 60.778 61.300 -0.093 0.000 1.295 176 I CB 0.581 38.531 38.000 -0.083 0.000 1.443 176 I HN 0.551 nan 8.210 nan 0.000 0.607 177 E N 3.317 123.503 120.200 -0.023 0.000 2.289 177 E HA 0.365 4.715 4.350 0.000 0.000 0.278 177 E C -1.248 175.368 176.600 0.027 0.000 1.032 177 E CA -0.538 55.867 56.400 0.008 0.000 0.854 177 E CB 0.824 30.525 29.700 0.002 0.000 1.046 177 E HN 0.560 nan 8.360 nan 0.000 0.409 178 L N 3.398 124.660 121.223 0.065 0.000 2.360 178 L HA 0.516 4.856 4.340 0.000 0.000 0.271 178 L C 0.914 177.811 176.870 0.045 0.000 1.057 178 L CA -0.761 54.132 54.840 0.088 0.000 0.803 178 L CB 1.555 43.709 42.059 0.158 0.000 1.207 178 L HN 0.699 nan 8.230 nan 0.000 0.445 179 G N 0.853 109.670 108.800 0.030 0.000 2.537 179 G HA2 0.468 4.428 3.960 0.000 0.000 0.297 179 G HA3 0.468 4.428 3.960 0.000 0.000 0.297 179 G C -2.626 172.267 174.900 -0.012 0.000 1.310 179 G CA -1.235 43.865 45.100 0.000 0.000 1.027 179 G HN 0.352 nan 8.290 nan 0.000 0.505 180 P HA 0.151 nan 4.420 nan 0.000 0.262 180 P C 0.508 177.778 177.300 -0.049 0.000 1.182 180 P CA 0.350 63.430 63.100 -0.034 0.000 0.761 180 P CB 0.339 32.017 31.700 -0.037 0.000 0.795 181 L N -1.170 120.022 121.223 -0.052 0.000 4.759 181 L HA -0.267 4.073 4.340 0.000 0.000 0.419 181 L C 0.283 177.096 176.870 -0.094 0.000 1.093 181 L CA 0.650 55.451 54.840 -0.066 0.000 1.037 181 L CB -1.153 40.865 42.059 -0.068 0.000 2.095 181 L HN 0.482 nan 8.230 nan 0.000 0.739 182 R N 0.432 120.880 120.500 -0.086 0.000 2.732 182 R HA 0.838 5.178 4.340 0.000 0.000 0.278 182 R C -0.057 176.202 176.300 -0.068 0.000 0.976 182 R CA 0.190 56.212 56.100 -0.129 0.000 0.963 182 R CB 2.073 32.318 30.300 -0.092 0.000 1.150 182 R HN 0.252 nan 8.270 nan 0.000 0.478 183 S N 0.496 116.141 115.700 -0.092 0.000 2.567 183 S HA 0.715 5.185 4.470 0.000 0.000 0.270 183 S C -1.131 173.480 174.600 0.019 0.000 1.152 183 S CA -1.084 57.086 58.200 -0.050 0.000 0.835 183 S CB 0.895 64.002 63.200 -0.156 0.000 1.115 183 S HN 0.480 nan 8.310 nan 0.000 0.459 184 F N -0.563 119.360 119.950 -0.046 0.000 2.639 184 F HA 0.924 5.451 4.527 0.000 0.000 0.339 184 F C -0.587 175.134 175.800 -0.132 0.000 1.071 184 F CA -1.058 56.920 58.000 -0.036 0.000 0.994 184 F CB 1.565 40.593 39.000 0.046 0.000 1.341 184 F HN 0.842 nan 8.300 nan 0.000 0.498 185 K N 2.088 122.475 120.400 -0.021 0.000 2.651 185 K HA 0.511 4.831 4.320 0.000 0.000 0.259 185 K C -1.912 174.556 176.600 -0.220 0.000 1.017 185 K CA -0.720 55.415 56.287 -0.255 0.000 0.897 185 K CB 1.952 34.326 32.500 -0.211 0.000 1.262 185 K HN 0.888 nan 8.250 nan 0.000 0.460 186 V N 0.992 120.749 119.914 -0.261 0.000 2.539 186 V HA 0.741 4.861 4.120 0.000 0.000 0.292 186 V C -0.872 174.908 176.094 -0.523 0.000 1.045 186 V CA -0.372 61.807 62.300 -0.203 0.000 0.945 186 V CB 0.730 32.562 31.823 0.015 0.000 0.993 186 V HN 0.563 nan 8.190 nan 0.000 0.464 187 F N 1.762 121.763 119.950 0.084 0.000 2.576 187 F HA 0.611 5.138 4.527 0.000 0.000 0.313 187 F C 0.090 175.924 175.800 0.055 0.000 1.078 187 F CA -0.828 57.221 58.000 0.082 0.000 0.921 187 F CB 2.408 41.511 39.000 0.173 0.000 1.232 187 F HN 0.514 nan 8.300 nan 0.000 0.459 188 K N 3.979 124.537 120.400 0.263 0.000 2.183 188 K HA 0.687 5.007 4.320 0.000 0.000 0.274 188 K C -1.079 175.619 176.600 0.163 0.000 1.009 188 K CA -0.557 55.827 56.287 0.162 0.000 0.888 188 K CB 1.074 33.645 32.500 0.118 0.000 1.078 188 K HN 0.703 nan 8.250 nan 0.000 0.459 189 I N 0.749 121.398 120.570 0.131 0.000 2.533 189 I HA 0.359 4.529 4.170 0.000 0.000 0.290 189 I C -0.569 175.614 176.117 0.110 0.000 1.056 189 I CA -1.060 60.317 61.300 0.129 0.000 1.057 189 I CB 1.832 39.926 38.000 0.158 0.000 1.240 189 I HN 0.487 nan 8.210 nan 0.000 0.423 190 K N 8.221 128.677 120.400 0.093 0.000 2.437 190 K HA 0.125 4.445 4.320 0.000 0.000 0.277 190 K C -1.697 174.953 176.600 0.084 0.000 1.073 190 K CA -0.953 55.380 56.287 0.077 0.000 1.105 190 K CB 0.530 33.068 32.500 0.063 0.000 0.881 190 K HN 0.520 nan 8.250 nan 0.000 0.475 191 P HA 0.008 nan 4.420 nan 0.000 0.262 191 P C 0.019 177.361 177.300 0.070 0.000 1.647 191 P CA 0.271 63.422 63.100 0.085 0.000 0.865 191 P CB -0.353 31.394 31.700 0.078 0.000 1.834 199 S N 1.232 116.940 115.700 0.013 0.000 2.400 199 S HA -0.241 4.229 4.470 0.000 0.000 0.234 199 S C 1.890 176.455 174.600 -0.059 0.000 1.049 199 S CA 2.211 60.395 58.200 -0.028 0.000 1.039 199 S CB -0.241 62.972 63.200 0.022 0.000 0.856 199 S HN 0.324 nan 8.310 nan 0.000 0.465 200 M N -0.331 119.259 119.600 -0.018 0.000 2.229 200 M HA -0.036 4.444 4.480 0.000 0.000 0.264 200 M C 2.239 178.541 176.300 0.004 0.000 1.063 200 M CA 1.298 56.584 55.300 -0.023 0.000 1.114 200 M CB -0.362 32.222 32.600 -0.026 0.000 1.387 200 M HN 0.403 nan 8.290 nan 0.000 0.420 201 M N 0.213 119.823 119.600 0.016 0.000 2.549 201 M HA -0.102 4.378 4.480 0.000 0.000 0.260 201 M C 1.902 178.156 176.300 -0.077 0.000 1.076 201 M CA 1.448 56.783 55.300 0.058 0.000 1.090 201 M CB -0.343 32.288 32.600 0.052 0.000 1.418 201 M HN 0.049 nan 8.290 nan 0.000 0.486 202 R N -0.567 119.810 120.500 -0.205 0.000 2.115 202 R HA -0.102 4.238 4.340 0.000 0.000 0.230 202 R C 1.739 177.837 176.300 -0.336 0.000 1.111 202 R CA 1.389 57.196 56.100 -0.488 0.000 0.976 202 R CB -0.036 29.813 30.300 -0.752 0.000 0.870 202 R HN 0.332 nan 8.270 nan 0.000 0.445 203 M N 0.859 120.354 119.600 -0.175 0.000 2.108 203 M HA -0.208 4.272 4.480 0.000 0.000 0.261 203 M C 2.104 178.287 176.300 -0.194 0.000 1.066 203 M CA 1.696 56.927 55.300 -0.116 0.000 1.107 203 M CB -0.846 31.739 32.600 -0.025 0.000 1.356 203 M HN 0.145 nan 8.290 nan 0.000 0.406 204 K N -0.167 120.039 120.400 -0.323 0.000 1.985 204 K HA -0.133 4.187 4.320 0.000 0.000 0.210 204 K C 1.932 178.309 176.600 -0.372 0.000 1.047 204 K CA 1.999 57.903 56.287 -0.638 0.000 0.932 204 K CB -0.069 31.809 32.500 -1.036 0.000 0.716 204 K HN 0.232 nan 8.250 nan 0.000 0.439 205 T N 1.791 116.191 114.554 -0.257 0.000 2.720 205 T HA -0.147 4.203 4.350 0.000 0.000 0.268 205 T C 1.829 176.359 174.700 -0.284 0.000 1.037 205 T CA 1.538 63.507 62.100 -0.219 0.000 1.144 205 T CB -0.182 68.670 68.868 -0.027 0.000 0.864 205 T HN 0.208 nan 8.240 nan 0.000 0.444 206 I N 0.976 121.464 120.570 -0.137 0.000 2.208 206 I HA -0.148 4.022 4.170 0.000 0.000 0.245 206 I C 2.857 178.881 176.117 -0.154 0.000 1.097 206 I CA 1.394 62.636 61.300 -0.097 0.000 1.363 206 I CB -0.707 37.290 38.000 -0.006 0.000 1.051 206 I HN 0.330 nan 8.210 nan 0.000 0.413 207 G N 0.329 109.029 108.800 -0.166 0.000 2.404 207 G HA2 -0.208 3.753 3.960 0.000 0.000 0.215 207 G HA3 -0.208 3.753 3.960 0.000 0.000 0.215 207 G C 1.455 176.261 174.900 -0.157 0.000 1.174 207 G CA 0.440 45.444 45.100 -0.159 0.000 0.780 207 G HN 0.417 nan 8.290 nan 0.000 0.537 208 E N -0.112 119.991 120.200 -0.161 0.000 2.130 208 E HA -0.180 4.170 4.350 0.000 0.000 0.196 208 E C 2.082 178.667 176.600 -0.026 0.000 0.998 208 E CA 1.113 57.459 56.400 -0.091 0.000 0.806 208 E CB -0.286 29.373 29.700 -0.068 0.000 0.738 208 E HN 0.684 nan 8.360 nan 0.000 0.459 209 H N -0.166 118.725 119.070 -0.298 0.000 2.448 209 H HA 0.074 4.630 4.556 0.000 0.000 0.292 209 H C 2.272 177.218 175.328 -0.635 0.000 1.035 209 H CA 0.234 55.978 56.048 -0.507 0.000 1.349 209 H CB 0.252 29.696 29.762 -0.530 0.000 1.425 209 H HN 0.094 nan 8.280 nan 0.000 0.539 210 I N 0.605 120.999 120.570 -0.294 0.000 2.208 210 I HA -0.253 3.917 4.170 0.000 0.000 0.245 210 I C 2.239 178.190 176.117 -0.277 0.000 1.097 210 I CA 0.941 62.060 61.300 -0.301 0.000 1.363 210 I CB -0.117 37.762 38.000 -0.202 0.000 1.051 210 I HN 0.081 nan 8.210 nan 0.000 0.413 211 V N 0.946 120.737 119.914 -0.204 0.000 2.307 211 V HA -0.235 3.885 4.120 0.000 0.000 0.245 211 V C 2.717 178.747 176.094 -0.106 0.000 1.045 211 V CA 1.873 64.084 62.300 -0.149 0.000 1.024 211 V CB -1.020 30.742 31.823 -0.102 0.000 0.651 211 V HN 0.475 nan 8.190 nan 0.000 0.449 212 A N 0.296 123.040 122.820 -0.127 0.000 1.933 212 A HA -0.212 4.108 4.320 0.000 0.000 0.218 212 A C 1.890 179.525 177.584 0.084 0.000 1.175 212 A CA 2.744 54.756 52.037 -0.041 0.000 0.628 212 A CB -0.374 18.584 19.000 -0.071 0.000 0.814 212 A HN 0.988 nan 8.150 nan 0.000 0.444 213 H N -5.665 113.418 119.070 0.021 0.000 2.404 213 H HA 0.242 4.798 4.556 0.000 0.000 0.162 213 H C 1.365 176.735 175.328 0.070 0.000 0.897 213 H CA 0.112 56.236 56.048 0.127 0.000 0.739 213 H CB -0.609 29.202 29.762 0.082 0.000 0.777 213 H HN 0.150 nan 8.280 nan 0.000 0.452 214 I N 2.491 122.793 120.570 -0.446 0.000 2.185 214 I HA -0.349 3.821 4.170 0.000 0.000 0.246 214 I C 2.658 178.704 176.117 -0.119 0.000 1.088 214 I CA 2.449 63.612 61.300 -0.228 0.000 1.347 214 I CB -0.471 37.233 38.000 -0.494 0.000 1.041 214 I HN 0.548 nan 8.210 nan 0.000 0.415 215 Q N 0.362 120.018 119.800 -0.239 0.000 2.297 215 Q HA -0.238 4.102 4.340 0.000 0.000 0.208 215 Q C 1.673 177.506 176.000 -0.278 0.000 0.981 215 Q CA 1.641 57.271 55.803 -0.288 0.000 0.876 215 Q CB -0.388 28.104 28.738 -0.410 0.000 0.921 215 Q HN 0.628 nan 8.270 nan 0.000 0.446 216 H N 0.364 119.432 119.070 -0.003 0.000 2.547 216 H HA 0.129 4.685 4.556 0.000 0.000 0.272 216 H C 0.932 176.286 175.328 0.043 0.000 0.971 216 H CA 1.092 57.151 56.048 0.018 0.000 1.245 216 H CB 0.504 30.286 29.762 0.033 0.000 1.440 216 H HN 0.583 nan 8.280 nan 0.000 0.540 217 E N 0.971 121.289 120.200 0.196 0.000 2.415 217 E HA 0.101 4.451 4.350 0.000 0.000 0.197 217 E C 0.477 177.163 176.600 0.143 0.000 1.007 217 E CA 0.123 56.635 56.400 0.186 0.000 0.890 217 E CB 1.041 30.914 29.700 0.288 0.000 0.891 217 E HN 0.116 nan 8.360 nan 0.000 0.496 218 V N -2.204 117.774 119.914 0.106 0.000 3.049 218 V HA 0.276 4.396 4.120 0.000 0.000 0.309 218 V C -0.259 175.811 176.094 -0.041 0.000 1.148 218 V CA -0.935 61.408 62.300 0.072 0.000 0.990 218 V CB 2.340 34.264 31.823 0.168 0.000 1.039 218 V HN -0.170 nan 8.190 nan 0.000 0.430 219 D N 1.154 121.481 120.400 -0.121 0.000 2.240 219 D HA 0.180 4.820 4.640 0.000 0.000 0.206 219 D C -0.055 175.853 176.300 -0.654 0.000 0.963 219 D CA 1.651 55.409 54.000 -0.403 0.000 0.863 219 D CB 0.382 40.888 40.800 -0.491 0.000 0.973 219 D HN 0.529 nan 8.370 nan 0.000 0.501 220 F N -0.188 119.750 119.950 -0.020 0.000 2.611 220 F HA 0.519 5.046 4.527 0.000 0.000 0.324 220 F C -0.492 175.321 175.800 0.022 0.000 1.061 220 F CA -1.288 56.689 58.000 -0.038 0.000 0.954 220 F CB 2.088 41.047 39.000 -0.068 0.000 1.301 220 F HN -0.320 nan 8.300 nan 0.000 0.482 221 L N 1.395 122.727 121.223 0.182 0.000 2.513 221 L HA 0.646 4.986 4.340 0.000 0.000 0.261 221 L C -2.203 174.668 176.870 0.000 0.000 0.945 221 L CA -0.430 54.503 54.840 0.155 0.000 0.848 221 L CB 1.696 43.794 42.059 0.065 0.000 1.334 221 L HN 0.478 nan 8.230 nan 0.000 0.407 222 F N 3.141 123.161 119.950 0.117 0.000 2.520 222 F HA 0.657 5.184 4.527 0.000 0.000 0.322 222 F C -0.336 175.384 175.800 -0.133 0.000 1.103 222 F CA -0.232 57.759 58.000 -0.015 0.000 0.926 222 F CB 1.940 40.968 39.000 0.047 0.000 1.154 222 F HN 0.454 nan 8.300 nan 0.000 0.453 223 C N 4.779 123.934 119.300 -0.242 0.000 2.345 223 C HA 0.785 5.246 4.460 0.000 0.000 0.323 223 C C -0.152 174.657 174.990 -0.302 0.000 1.276 223 C CA -0.930 57.874 59.018 -0.356 0.000 1.543 223 C CB 0.219 27.493 27.740 -0.777 0.000 2.211 223 C HN 0.751 nan 8.230 nan 0.000 0.493 224 M N 1.699 121.239 119.600 -0.101 0.000 2.658 224 M HA 0.376 4.856 4.480 0.000 0.000 0.295 224 M C -1.010 175.210 176.300 -0.133 0.000 1.248 224 M CA -0.478 54.785 55.300 -0.062 0.000 0.843 224 M CB 1.726 34.365 32.600 0.065 0.000 1.749 224 M HN 0.551 nan 8.290 nan 0.000 0.464 225 D N 1.067 121.396 120.400 -0.118 0.000 2.345 225 D HA 0.077 4.717 4.640 0.000 0.000 0.247 225 D C 0.568 176.647 176.300 -0.367 0.000 1.108 225 D CA 0.059 53.934 54.000 -0.208 0.000 0.894 225 D CB 2.266 42.970 40.800 -0.159 0.000 1.203 225 D HN 0.339 nan 8.370 nan 0.000 0.430 226 V N 2.153 121.769 119.914 -0.497 0.000 2.453 226 V HA -0.200 3.920 4.120 0.000 0.000 0.247 226 V C 0.794 176.694 176.094 -0.325 0.000 1.048 226 V CA 1.519 63.473 62.300 -0.577 0.000 1.049 226 V CB -0.281 31.280 31.823 -0.436 0.000 0.672 226 V HN 0.545 nan 8.190 nan 0.000 0.457 227 D N 0.737 120.812 120.400 -0.542 0.000 2.948 227 D HA 0.038 4.678 4.640 0.000 0.000 0.241 227 D C 0.283 176.426 176.300 -0.263 0.000 1.198 227 D CA 0.205 53.771 54.000 -0.724 0.000 0.926 227 D CB -0.524 39.575 40.800 -1.169 0.000 1.151 227 D HN 0.614 nan 8.370 nan 0.000 0.441 228 Q N -0.900 118.907 119.800 0.012 0.000 2.458 228 Q HA 0.728 5.068 4.340 0.000 0.000 0.282 228 Q C -1.143 174.935 176.000 0.131 0.000 1.106 228 Q CA -1.361 54.479 55.803 0.062 0.000 0.814 228 Q CB 2.962 31.717 28.738 0.029 0.000 1.425 228 Q HN 0.011 nan 8.270 nan 0.000 0.437 229 V N 1.428 121.350 119.914 0.013 0.000 2.668 229 V HA 0.382 4.502 4.120 0.000 0.000 0.304 229 V C -1.222 174.848 176.094 -0.040 0.000 1.071 229 V CA -0.737 61.593 62.300 0.049 0.000 0.894 229 V CB 1.388 33.280 31.823 0.115 0.000 1.008 229 V HN 0.584 nan 8.190 nan 0.000 0.425 230 F N 2.637 122.578 119.950 -0.016 0.000 2.443 230 F HA 0.345 4.872 4.527 0.000 0.000 0.353 230 F C 1.225 177.040 175.800 0.025 0.000 1.101 230 F CA 0.186 58.203 58.000 0.029 0.000 1.226 230 F CB 1.153 40.207 39.000 0.089 0.000 1.140 230 F HN 0.504 nan 8.300 nan 0.000 0.557 231 Q N 0.232 120.029 119.800 -0.006 0.000 2.316 231 Q HA 0.179 4.519 4.340 0.000 0.000 0.235 231 Q C -0.535 175.195 176.000 -0.450 0.000 0.863 231 Q CA 0.356 56.084 55.803 -0.126 0.000 0.939 231 Q CB 0.765 29.447 28.738 -0.093 0.000 1.108 231 Q HN 0.574 nan 8.270 nan 0.000 0.522 232 D N -1.105 118.898 120.400 -0.662 0.000 2.671 232 D HA 0.109 4.749 4.640 0.000 0.000 0.273 232 D C -1.119 174.958 176.300 -0.372 0.000 1.264 232 D CA -0.540 53.063 54.000 -0.661 0.000 0.788 232 D CB 1.270 41.913 40.800 -0.262 0.000 1.324 232 D HN -0.269 nan 8.370 nan 0.000 0.424 233 K N 1.288 121.667 120.400 -0.035 0.000 2.440 233 K HA -0.017 4.304 4.320 0.000 0.000 0.275 233 K C -0.116 176.607 176.600 0.204 0.000 1.082 233 K CA 0.424 56.824 56.287 0.188 0.000 1.135 233 K CB -0.601 32.004 32.500 0.175 0.000 0.864 233 K HN 0.324 nan 8.250 nan 0.000 0.479 234 F N 2.922 122.977 119.950 0.175 0.000 2.300 234 F HA 0.291 4.818 4.527 -0.000 0.000 0.364 234 F C 0.885 176.710 175.800 0.042 0.000 1.090 234 F CA -0.571 57.569 58.000 0.232 0.000 1.200 234 F CB 0.441 39.749 39.000 0.513 0.000 1.493 234 F HN 0.560 nan 8.300 nan 0.000 0.518 235 G N 1.812 110.705 108.800 0.155 0.000 2.531 235 G HA2 0.263 4.223 3.960 0.000 0.000 0.281 235 G HA3 0.263 4.223 3.960 0.000 0.000 0.281 235 G C 0.802 175.619 174.900 -0.139 0.000 1.382 235 G CA -0.123 44.968 45.100 -0.014 0.000 1.045 235 G HN 0.525 nan 8.290 nan 0.000 0.533 236 V N -0.817 118.967 119.914 -0.217 0.000 3.383 236 V HA 0.002 4.122 4.120 0.000 0.000 0.272 236 V C 1.968 177.857 176.094 -0.342 0.000 1.181 236 V CA 1.874 63.950 62.300 -0.374 0.000 1.171 236 V CB -0.651 30.918 31.823 -0.423 0.000 0.800 236 V HN 0.733 nan 8.190 nan 0.000 0.515 237 E N 2.333 122.344 120.200 -0.315 0.000 2.511 237 E HA -0.127 4.223 4.350 0.000 0.000 0.196 237 E C 1.539 177.892 176.600 -0.410 0.000 1.066 237 E CA 1.281 57.435 56.400 -0.409 0.000 0.871 237 E CB -0.407 29.002 29.700 -0.485 0.000 0.863 237 E HN 0.798 nan 8.360 nan 0.000 0.520 238 T N -1.751 112.600 114.554 -0.339 0.000 3.023 238 T HA 0.286 4.636 4.350 0.000 0.000 0.253 238 T C 1.003 175.655 174.700 -0.079 0.000 1.038 238 T CA -0.468 61.497 62.100 -0.226 0.000 0.962 238 T CB -0.123 68.651 68.868 -0.155 0.000 1.018 238 T HN -0.001 nan 8.240 nan 0.000 0.521 239 L N 1.821 122.848 121.223 -0.327 0.000 2.456 239 L HA 0.602 4.942 4.340 0.000 0.000 0.272 239 L C 0.988 177.545 176.870 -0.523 0.000 1.189 239 L CA 0.208 54.662 54.840 -0.643 0.000 0.846 239 L CB 0.467 41.797 42.059 -1.215 0.000 1.111 239 L HN 0.522 nan 8.230 nan 0.000 0.475 240 G N 1.204 109.708 108.800 -0.494 0.000 2.488 240 G HA2 0.167 4.127 3.960 0.000 0.000 0.301 240 G HA3 0.167 4.127 3.960 0.000 0.000 0.301 240 G C -0.196 174.751 174.900 0.078 0.000 1.339 240 G CA -0.341 44.669 45.100 -0.151 0.000 0.803 240 G HN 0.591 nan 8.290 nan 0.000 0.482 241 E N -0.935 119.336 120.200 0.117 0.000 2.060 241 E HA 0.131 4.481 4.350 0.000 0.000 0.189 241 E C 0.565 177.221 176.600 0.092 0.000 0.974 241 E CA 0.956 57.446 56.400 0.150 0.000 0.808 241 E CB 0.164 29.933 29.700 0.115 0.000 0.768 241 E HN 0.276 nan 8.360 nan 0.000 0.453 242 S N 0.582 116.313 115.700 0.052 0.000 2.707 242 S HA 0.408 4.878 4.470 0.000 0.000 0.312 242 S C -1.192 173.374 174.600 -0.058 0.000 1.116 242 S CA -0.760 57.475 58.200 0.058 0.000 1.078 242 S CB 1.356 64.613 63.200 0.096 0.000 0.997 242 S HN 0.051 nan 8.310 nan 0.000 0.477 243 V N 4.292 124.150 119.914 -0.094 0.000 2.409 243 V HA 0.835 4.955 4.120 0.000 0.000 0.291 243 V C 0.329 176.303 176.094 -0.201 0.000 1.020 243 V CA -0.637 61.561 62.300 -0.171 0.000 0.848 243 V CB 1.078 32.790 31.823 -0.185 0.000 0.990 243 V HN 0.963 nan 8.190 nan 0.000 0.430 244 A N 3.861 126.436 122.820 -0.410 0.000 2.337 244 A HA 0.857 5.177 4.320 0.000 0.000 0.331 244 A C -0.622 176.900 177.584 -0.103 0.000 1.137 244 A CA -0.694 51.047 52.037 -0.493 0.000 0.807 244 A CB 1.734 19.878 19.000 -1.428 0.000 1.250 244 A HN 0.730 nan 8.150 nan 0.000 0.468 245 Q N 1.187 121.049 119.800 0.103 0.000 2.290 245 Q HA 0.587 4.927 4.340 0.000 0.000 0.259 245 Q C -1.402 174.707 176.000 0.182 0.000 0.941 245 Q CA -0.093 55.792 55.803 0.136 0.000 0.912 245 Q CB 0.911 29.770 28.738 0.203 0.000 1.244 245 Q HN 0.647 nan 8.270 nan 0.000 0.441 246 L N 4.307 125.560 121.223 0.050 0.000 2.331 246 L HA 0.189 4.529 4.340 0.000 0.000 0.278 246 L C 1.333 178.243 176.870 0.068 0.000 1.106 246 L CA -0.001 54.849 54.840 0.017 0.000 0.824 246 L CB 1.145 43.165 42.059 -0.066 0.000 1.142 246 L HN 0.866 nan 8.230 nan 0.000 0.443 247 Q N 3.060 122.917 119.800 0.095 0.000 2.020 247 Q HA 0.032 4.372 4.340 0.000 0.000 0.198 247 Q C 0.338 176.398 176.000 0.100 0.000 0.974 247 Q CA 1.405 57.275 55.803 0.112 0.000 0.829 247 Q CB 0.390 29.248 28.738 0.199 0.000 0.894 247 Q HN 0.832 nan 8.270 nan 0.000 0.433 248 A N -1.186 121.760 122.820 0.210 0.000 2.534 248 A HA 0.611 4.931 4.320 0.000 0.000 0.300 248 A C -2.081 175.886 177.584 0.638 0.000 1.223 248 A CA -0.469 51.762 52.037 0.323 0.000 0.666 248 A CB 0.929 20.079 19.000 0.250 0.000 1.316 248 A HN 0.437 nan 8.150 nan 0.000 0.468 249 W N -0.992 120.678 121.300 0.617 0.000 3.161 249 W HA 0.490 5.150 4.660 0.000 0.000 0.314 249 W C -1.957 175.258 176.519 1.160 0.000 1.245 249 W CA -0.328 57.484 57.345 0.778 0.000 1.191 249 W CB 0.797 30.652 29.460 0.658 0.000 1.392 249 W HN 0.832 nan 8.180 nan 0.000 0.568 250 W N 0.965 121.632 121.300 -1.054 0.000 4.757 250 W HA 0.339 4.999 4.660 0.000 0.000 0.172 250 W C -0.626 175.304 176.519 -0.982 0.000 3.206 250 W CA -0.061 56.836 57.345 -0.748 0.000 1.735 250 W CB 0.280 29.538 29.460 -0.338 0.000 1.720 250 W HN 0.406 nan 8.180 nan 0.000 0.705 251 Y N 1.634 121.349 120.300 -0.974 0.000 1.936 251 Y HA 0.271 4.821 4.550 0.000 0.000 0.310 251 Y C 0.606 176.250 175.900 -0.427 0.000 1.161 251 Y CA -0.168 57.543 58.100 -0.649 0.000 1.791 251 Y CB -0.416 37.948 38.460 -0.160 0.000 1.257 251 Y HN 0.296 nan 8.280 nan 0.000 0.382 252 K N 2.213 122.185 120.400 -0.714 0.000 3.573 252 K HA -0.153 4.167 4.320 0.000 0.000 0.280 252 K C 0.402 176.679 176.600 -0.537 0.000 1.257 252 K CA 0.731 56.689 56.287 -0.548 0.000 0.990 252 K CB -1.274 30.898 32.500 -0.546 0.000 1.297 252 K HN 1.136 nan 8.250 nan 0.000 0.488 253 A N 1.900 124.274 122.820 -0.743 0.000 2.512 253 A HA -0.171 4.149 4.320 0.000 0.000 0.247 253 A C 0.028 177.155 177.584 -0.762 0.000 1.210 253 A CA 1.483 52.896 52.037 -1.040 0.000 1.164 253 A CB -0.051 17.907 19.000 -1.735 0.000 0.909 253 A HN 0.361 nan 8.150 nan 0.000 0.429 254 D N 2.926 122.930 120.400 -0.660 0.000 2.411 254 D HA 0.448 5.088 4.640 0.000 0.000 0.225 254 D C -1.478 174.409 176.300 -0.688 0.000 1.156 254 D CA -1.871 51.839 54.000 -0.482 0.000 0.874 254 D CB 0.770 41.411 40.800 -0.264 0.000 1.034 254 D HN 0.156 nan 8.370 nan 0.000 0.502 255 P HA -0.217 nan 4.420 nan 0.000 0.219 255 P C 0.427 177.464 177.300 -0.438 0.000 1.147 255 P CA 1.220 63.879 63.100 -0.735 0.000 0.821 255 P CB 0.028 31.610 31.700 -0.197 0.000 0.771 256 N N -0.681 117.877 118.700 -0.237 0.000 2.309 256 N HA -0.123 4.617 4.740 0.000 0.000 0.182 256 N C 0.483 175.989 175.510 -0.006 0.000 1.018 256 N CA 0.930 53.994 53.050 0.023 0.000 0.876 256 N CB -0.364 38.164 38.487 0.068 0.000 0.972 256 N HN 0.338 nan 8.380 nan 0.000 0.434 257 D N -0.104 120.188 120.400 -0.179 0.000 2.561 257 D HA 0.030 4.670 4.640 0.000 0.000 0.232 257 D C -0.411 175.891 176.300 0.003 0.000 1.198 257 D CA -0.171 53.800 54.000 -0.047 0.000 0.826 257 D CB -0.809 40.015 40.800 0.041 0.000 0.992 257 D HN 0.167 nan 8.370 nan 0.000 0.490 258 F N 0.615 120.447 119.950 -0.197 0.000 2.422 258 F HA 0.250 4.777 4.527 0.000 0.000 0.333 258 F C 1.280 176.851 175.800 -0.381 0.000 1.095 258 F CA -1.192 56.539 58.000 -0.449 0.000 1.038 258 F CB 1.811 40.285 39.000 -0.877 0.000 1.156 258 F HN -0.162 nan 8.300 nan 0.000 0.483 259 T N -0.079 114.322 114.554 -0.255 0.000 3.843 259 T HA 0.250 4.600 4.350 0.000 0.000 0.227 259 T C -0.190 174.711 174.700 0.334 0.000 1.043 259 T CA -0.287 61.853 62.100 0.066 0.000 1.012 259 T CB -1.171 67.862 68.868 0.276 0.000 1.279 259 T HN 0.347 nan 8.240 nan 0.000 0.730 260 Y N 0.699 121.167 120.300 0.280 0.000 2.220 260 Y HA 0.332 4.882 4.550 0.000 0.000 0.347 260 Y C 1.133 177.070 175.900 0.061 0.000 1.311 260 Y CA -1.350 56.885 58.100 0.224 0.000 1.593 260 Y CB 0.497 39.009 38.460 0.087 0.000 1.419 260 Y HN 0.280 nan 8.280 nan 0.000 0.614 261 E N 0.639 120.934 120.200 0.159 0.000 2.259 261 E HA 0.163 4.513 4.350 0.000 0.000 0.281 261 E C -0.170 176.417 176.600 -0.022 0.000 1.027 261 E CA -0.343 56.072 56.400 0.024 0.000 0.838 261 E CB 0.743 30.419 29.700 -0.040 0.000 1.066 261 E HN 0.379 nan 8.360 nan 0.000 0.401 262 R N 3.381 123.890 120.500 0.015 0.000 2.307 262 R HA 0.223 4.563 4.340 0.000 0.000 0.200 262 R C 0.046 176.530 176.300 0.306 0.000 0.893 262 R CA -0.008 56.114 56.100 0.036 0.000 1.042 262 R CB -0.043 30.237 30.300 -0.032 0.000 1.059 262 R HN 0.417 nan 8.270 nan 0.000 0.530 263 R N 1.511 122.131 120.500 0.200 0.000 2.401 263 R HA 0.095 4.435 4.340 0.000 0.000 0.299 263 R C 1.153 177.473 176.300 0.033 0.000 1.064 263 R CA 0.093 56.259 56.100 0.110 0.000 1.000 263 R CB 0.786 31.106 30.300 0.033 0.000 0.973 263 R HN -0.065 nan 8.270 nan 0.000 0.438 264 K N 2.144 122.350 120.400 -0.323 0.000 2.362 264 K HA -0.142 4.178 4.320 0.000 0.000 0.200 264 K C 0.433 176.793 176.600 -0.400 0.000 1.046 264 K CA 1.222 56.960 56.287 -0.915 0.000 0.952 264 K CB 0.370 32.353 32.500 -0.861 0.000 0.753 264 K HN 0.463 nan 8.250 nan 0.000 0.466 265 E N 0.061 120.147 120.200 -0.191 0.000 2.478 265 E HA -0.032 4.319 4.350 0.000 0.000 0.198 265 E C 0.300 176.863 176.600 -0.061 0.000 1.046 265 E CA 0.125 56.460 56.400 -0.109 0.000 0.870 265 E CB 0.428 30.087 29.700 -0.070 0.000 0.818 265 E HN 0.032 nan 8.360 nan 0.000 0.527 266 S N -0.729 114.950 115.700 -0.035 0.000 2.617 266 S HA 0.545 5.015 4.470 0.000 0.000 0.283 266 S C 0.939 175.566 174.600 0.045 0.000 1.189 266 S CA -0.167 58.043 58.200 0.017 0.000 1.036 266 S CB 1.417 64.626 63.200 0.015 0.000 1.014 266 S HN 0.142 nan 8.310 nan 0.000 0.522 267 A N 3.146 126.009 122.820 0.073 0.000 2.072 267 A HA 0.370 4.690 4.320 0.000 0.000 0.216 267 A C 1.956 179.566 177.584 0.042 0.000 1.156 267 A CA 1.012 53.098 52.037 0.082 0.000 0.701 267 A CB -0.872 18.197 19.000 0.115 0.000 0.816 267 A HN 1.140 nan 8.150 nan 0.000 0.458 268 A N -1.392 121.363 122.820 -0.109 0.000 2.239 268 A HA 0.153 4.473 4.320 0.000 0.000 0.209 268 A C 0.748 178.260 177.584 -0.120 0.000 1.171 268 A CA -0.160 51.710 52.037 -0.279 0.000 0.768 268 A CB -0.797 17.772 19.000 -0.718 0.000 0.790 268 A HN 0.564 nan 8.150 nan 0.000 0.478 269 Y N 1.353 121.568 120.300 -0.142 0.000 2.802 269 Y HA 0.222 4.772 4.550 0.000 0.000 0.333 269 Y C -0.404 175.410 175.900 -0.144 0.000 1.244 269 Y CA -0.174 57.855 58.100 -0.120 0.000 1.558 269 Y CB 0.145 38.554 38.460 -0.085 0.000 1.233 269 Y HN 0.166 nan 8.280 nan 0.000 0.547 270 I N 9.602 129.693 120.570 -0.799 0.000 2.468 270 I HA 0.249 4.419 4.170 0.000 0.000 0.285 270 I C -2.403 173.186 176.117 -0.880 0.000 1.039 270 I CA -2.651 58.198 61.300 -0.751 0.000 1.074 270 I CB 1.562 39.156 38.000 -0.676 0.000 1.228 270 I HN 0.517 nan 8.210 nan 0.000 0.436 271 P HA 0.115 nan 4.420 nan 0.000 0.269 271 P C -0.439 176.699 177.300 -0.271 0.000 1.215 271 P CA -0.040 62.773 63.100 -0.478 0.000 0.780 271 P CB 0.490 32.086 31.700 -0.173 0.000 0.898 272 F N 0.457 120.390 119.950 -0.028 0.000 2.572 272 F HA 0.316 4.843 4.527 0.000 0.000 0.370 272 F C 1.893 177.688 175.800 -0.007 0.000 1.103 272 F CA 1.559 59.562 58.000 0.005 0.000 1.286 272 F CB -0.435 38.571 39.000 0.010 0.000 1.105 272 F HN 0.659 nan 8.300 nan 0.000 0.583 273 G N 1.986 110.879 108.800 0.155 0.000 2.291 273 G HA2 -0.186 3.774 3.960 0.000 0.000 0.271 273 G HA3 -0.186 3.774 3.960 0.000 0.000 0.271 273 G C -0.524 174.397 174.900 0.036 0.000 1.099 273 G CA 0.148 45.285 45.100 0.062 0.000 0.919 273 G HN 0.810 nan 8.290 nan 0.000 0.496 274 E N -1.414 118.814 120.200 0.048 0.000 2.388 274 E HA 0.595 4.946 4.350 0.000 0.000 0.281 274 E C 0.040 176.724 176.600 0.140 0.000 1.046 274 E CA 0.145 56.570 56.400 0.043 0.000 0.825 274 E CB 1.528 31.215 29.700 -0.021 0.000 1.243 274 E HN 1.930 nan 8.360 nan 0.000 0.438 275 G N 2.121 110.997 108.800 0.126 0.000 2.617 275 G HA2 -0.096 3.864 3.960 0.000 0.000 0.686 275 G HA3 -0.096 3.864 3.960 0.000 0.000 0.686 275 G C -0.371 174.710 174.900 0.302 0.000 1.214 275 G CA -0.077 45.168 45.100 0.242 0.000 0.796 275 G HN 0.526 nan 8.290 nan 0.000 0.654 276 D N -0.384 120.209 120.400 0.322 0.000 2.414 276 D HA 0.277 4.917 4.640 0.000 0.000 0.237 276 D C 0.688 176.841 176.300 -0.245 0.000 0.975 276 D CA 1.403 55.454 54.000 0.085 0.000 0.917 276 D CB 0.358 41.401 40.800 0.406 0.000 1.061 276 D HN 0.293 nan 8.370 nan 0.000 0.480 277 F N -1.213 118.825 119.950 0.146 0.000 2.726 277 F HA 0.355 4.882 4.527 0.000 0.000 0.324 277 F C -1.046 174.307 175.800 -0.746 0.000 1.140 277 F CA -1.332 56.478 58.000 -0.317 0.000 0.964 277 F CB 1.367 40.099 39.000 -0.446 0.000 1.399 277 F HN -0.299 nan 8.300 nan 0.000 0.491 278 Y N 1.636 121.386 120.300 -0.917 0.000 2.388 278 Y HA 0.549 5.099 4.550 0.000 0.000 0.328 278 Y C -1.421 174.242 175.900 -0.395 0.000 0.963 278 Y CA -1.133 56.542 58.100 -0.708 0.000 1.240 278 Y CB 0.309 38.185 38.460 -0.972 0.000 1.118 278 Y HN 0.404 nan 8.280 nan 0.000 0.484 279 Y N 3.887 124.020 120.300 -0.278 0.000 2.307 279 Y HA 0.515 5.065 4.550 0.000 0.000 0.324 279 Y C 0.510 176.285 175.900 -0.210 0.000 1.238 279 Y CA -0.789 57.238 58.100 -0.121 0.000 1.280 279 Y CB 0.701 39.209 38.460 0.080 0.000 1.248 279 Y HN 0.397 nan 8.280 nan 0.000 0.508 280 R N 0.390 120.978 120.500 0.147 0.000 2.404 280 R HA 0.506 4.846 4.340 0.000 0.000 0.291 280 R C 0.427 176.840 176.300 0.189 0.000 1.025 280 R CA -0.035 56.138 56.100 0.122 0.000 0.991 280 R CB 1.069 31.449 30.300 0.134 0.000 1.053 280 R HN 0.950 nan 8.270 nan 0.000 0.479 281 A N 2.437 125.347 122.820 0.150 0.000 2.178 281 A HA 0.034 4.354 4.320 0.000 0.000 0.211 281 A C 1.839 179.609 177.584 0.309 0.000 1.157 281 A CA 1.029 53.188 52.037 0.204 0.000 0.780 281 A CB -0.084 18.978 19.000 0.104 0.000 0.828 281 A HN 0.817 nan 8.150 nan 0.000 0.476 282 A N -0.310 122.628 122.820 0.195 0.000 2.076 282 A HA 0.177 4.497 4.320 0.000 0.000 0.220 282 A C 0.825 178.506 177.584 0.160 0.000 1.160 282 A CA 1.108 53.226 52.037 0.135 0.000 0.653 282 A CB -0.362 18.687 19.000 0.081 0.000 0.801 282 A HN 0.490 nan 8.150 nan 0.000 0.455 283 I N -2.114 118.617 120.570 0.268 0.000 2.775 283 I HA 0.537 4.707 4.170 0.000 0.000 0.295 283 I C -1.389 174.993 176.117 0.442 0.000 1.287 283 I CA -0.790 60.663 61.300 0.254 0.000 1.029 283 I CB 2.523 40.683 38.000 0.266 0.000 1.282 283 I HN 0.294 nan 8.210 nan 0.000 0.426 284 F N 2.604 122.726 119.950 0.286 0.000 2.689 284 F HA 0.767 5.294 4.527 0.000 0.000 0.314 284 F C -0.589 175.244 175.800 0.055 0.000 1.068 284 F CA -0.500 57.620 58.000 0.200 0.000 1.023 284 F CB 0.420 39.562 39.000 0.238 0.000 1.264 284 F HN 0.611 nan 8.300 nan 0.000 0.474 285 G N 0.243 108.963 108.800 -0.134 0.000 2.815 285 G HA2 0.989 4.950 3.960 0.000 0.000 0.305 285 G HA3 0.989 4.950 3.960 0.000 0.000 0.305 285 G C -0.559 174.174 174.900 -0.278 0.000 1.277 285 G CA -0.459 44.324 45.100 -0.528 0.000 0.795 285 G HN 2.138 nan 8.290 nan 0.000 0.528 286 G N -1.677 106.943 108.800 -0.301 0.000 2.356 286 G HA2 0.539 4.499 3.960 0.000 0.000 0.266 286 G HA3 0.539 4.499 3.960 0.000 0.000 0.266 286 G C -0.234 174.725 174.900 0.098 0.000 1.312 286 G CA 0.742 45.821 45.100 -0.035 0.000 0.922 286 G HN 1.751 nan 8.290 nan 0.000 0.480 287 T N -0.377 114.239 114.554 0.103 0.000 2.889 287 T HA 0.585 4.935 4.350 0.000 0.000 0.291 287 T C -1.308 173.366 174.700 -0.042 0.000 0.995 287 T CA -0.797 61.295 62.100 -0.014 0.000 1.092 287 T CB 1.895 70.713 68.868 -0.085 0.000 0.954 287 T HN 0.199 nan 8.240 nan 0.000 0.506 288 P HA -0.191 nan 4.420 nan 0.000 0.220 288 P C 1.599 178.847 177.300 -0.086 0.000 1.155 288 P CA 1.518 64.563 63.100 -0.092 0.000 0.880 288 P CB -0.197 31.425 31.700 -0.130 0.000 0.790 289 T N -1.183 113.322 114.554 -0.082 0.000 2.737 289 T HA -0.156 4.194 4.350 0.000 0.000 0.265 289 T C 1.831 176.512 174.700 -0.032 0.000 1.038 289 T CA 1.104 63.166 62.100 -0.064 0.000 1.144 289 T CB -0.605 68.229 68.868 -0.056 0.000 0.866 289 T HN 0.140 nan 8.240 nan 0.000 0.434 290 Q N 0.558 120.353 119.800 -0.007 0.000 2.079 290 Q HA -0.004 4.336 4.340 0.000 0.000 0.200 290 Q C 2.600 178.613 176.000 0.022 0.000 0.974 290 Q CA 0.947 56.770 55.803 0.033 0.000 0.840 290 Q CB -0.697 28.081 28.738 0.065 0.000 0.898 290 Q HN 0.389 nan 8.270 nan 0.000 0.430 291 V N 1.314 121.234 119.914 0.011 0.000 2.759 291 V HA -0.199 3.922 4.120 0.000 0.000 0.256 291 V C 2.206 178.277 176.094 -0.038 0.000 1.080 291 V CA 1.039 63.351 62.300 0.020 0.000 1.101 291 V CB -0.527 31.315 31.823 0.032 0.000 0.698 291 V HN 0.228 nan 8.190 nan 0.000 0.477 292 L N 0.833 122.020 121.223 -0.059 0.000 2.156 292 L HA -0.015 4.325 4.340 0.000 0.000 0.208 292 L C 1.942 178.756 176.870 -0.094 0.000 1.095 292 L CA 1.912 56.702 54.840 -0.083 0.000 0.770 292 L CB -0.956 41.052 42.059 -0.086 0.000 0.914 292 L HN 0.345 nan 8.230 nan 0.000 0.439 293 N N -0.251 118.403 118.700 -0.076 0.000 2.171 293 N HA -0.112 4.628 4.740 0.000 0.000 0.184 293 N C 1.781 177.145 175.510 -0.242 0.000 1.021 293 N CA 1.666 54.678 53.050 -0.064 0.000 0.854 293 N CB -0.177 38.337 38.487 0.046 0.000 0.994 293 N HN 0.456 nan 8.380 nan 0.000 0.426 294 I N 0.124 120.446 120.570 -0.413 0.000 2.099 294 I HA -0.315 3.855 4.170 0.000 0.000 0.239 294 I C 2.228 177.961 176.117 -0.640 0.000 1.066 294 I CA 1.788 62.516 61.300 -0.954 0.000 1.324 294 I CB -0.951 36.650 38.000 -0.665 0.000 1.037 294 I HN 0.359 nan 8.210 nan 0.000 0.401 295 T N -1.545 112.812 114.554 -0.327 0.000 2.737 295 T HA -0.251 4.099 4.350 0.000 0.000 0.265 295 T C 1.850 176.460 174.700 -0.149 0.000 1.038 295 T CA 1.191 63.164 62.100 -0.211 0.000 1.144 295 T CB -0.552 68.253 68.868 -0.105 0.000 0.866 295 T HN 0.347 nan 8.240 nan 0.000 0.434 296 Q N 0.211 119.935 119.800 -0.127 0.000 2.124 296 Q HA -0.136 4.205 4.340 0.000 0.000 0.202 296 Q C 2.522 178.503 176.000 -0.032 0.000 0.977 296 Q CA 1.268 57.041 55.803 -0.051 0.000 0.850 296 Q CB -0.017 28.690 28.738 -0.052 0.000 0.901 296 Q HN 0.482 nan 8.270 nan 0.000 0.429 297 E N -0.443 119.690 120.200 -0.112 0.000 2.072 297 E HA -0.135 4.215 4.350 0.000 0.000 0.190 297 E C 2.034 178.576 176.600 -0.097 0.000 0.982 297 E CA 0.716 57.072 56.400 -0.072 0.000 0.803 297 E CB -0.247 29.445 29.700 -0.013 0.000 0.755 297 E HN 0.403 nan 8.360 nan 0.000 0.453 298 C N 0.428 119.616 119.300 -0.187 0.000 2.453 298 C HA -0.083 4.377 4.460 0.000 0.000 0.277 298 C C 2.503 177.367 174.990 -0.210 0.000 1.262 298 C CA 0.329 59.228 59.018 -0.198 0.000 1.718 298 C CB -1.283 26.307 27.740 -0.251 0.000 2.031 298 C HN 0.402 nan 8.230 nan 0.000 0.480 299 F N 2.270 122.078 119.950 -0.238 0.000 2.154 299 F HA -0.187 4.340 4.527 0.000 0.000 0.301 299 F C 2.220 177.913 175.800 -0.178 0.000 1.087 299 F CA 1.733 59.610 58.000 -0.204 0.000 1.274 299 F CB -0.376 38.530 39.000 -0.157 0.000 1.009 299 F HN 0.205 nan 8.300 nan 0.000 0.485 300 K N -0.238 120.054 120.400 -0.180 0.000 2.025 300 K HA -0.036 4.284 4.320 0.000 0.000 0.207 300 K C 2.449 178.889 176.600 -0.267 0.000 1.049 300 K CA 1.157 57.309 56.287 -0.224 0.000 0.933 300 K CB -0.945 31.517 32.500 -0.063 0.000 0.714 300 K HN 0.405 nan 8.250 nan 0.000 0.438 301 G N 1.614 110.282 108.800 -0.221 0.000 2.418 301 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 301 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 301 G C 1.524 176.211 174.900 -0.357 0.000 1.158 301 G CA 0.612 45.607 45.100 -0.174 0.000 0.771 301 G HN 0.123 nan 8.290 nan 0.000 0.545 302 I N 0.174 120.350 120.570 -0.657 0.000 2.286 302 I HA -0.127 4.043 4.170 0.000 0.000 0.248 302 I C 2.704 178.577 176.117 -0.406 0.000 1.115 302 I CA 0.539 61.462 61.300 -0.628 0.000 1.392 302 I CB -0.232 37.442 38.000 -0.543 0.000 1.065 302 I HN 0.137 nan 8.210 nan 0.000 0.418 303 L N 0.637 121.551 121.223 -0.514 0.000 1.976 303 L HA -0.236 4.104 4.340 0.000 0.000 0.209 303 L C 2.755 179.480 176.870 -0.241 0.000 1.071 303 L CA 1.600 56.177 54.840 -0.438 0.000 0.746 303 L CB -0.423 41.296 42.059 -0.566 0.000 0.890 303 L HN 0.183 nan 8.230 nan 0.000 0.432 304 K N -0.138 120.145 120.400 -0.195 0.000 2.034 304 K HA -0.262 4.058 4.320 0.000 0.000 0.214 304 K C 1.640 178.193 176.600 -0.078 0.000 1.051 304 K CA 2.173 58.394 56.287 -0.110 0.000 0.931 304 K CB -0.332 32.123 32.500 -0.074 0.000 0.715 304 K HN 0.365 nan 8.250 nan 0.000 0.446 305 D N 0.252 120.616 120.400 -0.060 0.000 2.178 305 D HA -0.088 4.552 4.640 0.000 0.000 0.202 305 D C 1.753 178.026 176.300 -0.045 0.000 0.974 305 D CA 1.052 55.038 54.000 -0.022 0.000 0.841 305 D CB 0.003 40.831 40.800 0.047 0.000 0.953 305 D HN 0.202 nan 8.370 nan 0.000 0.478 306 K N 0.514 120.864 120.400 -0.083 0.000 2.057 306 K HA -0.033 4.287 4.320 0.000 0.000 0.206 306 K C 1.396 177.959 176.600 -0.063 0.000 1.050 306 K CA 0.855 57.096 56.287 -0.077 0.000 0.935 306 K CB 0.058 32.489 32.500 -0.114 0.000 0.715 306 K HN 0.063 nan 8.250 nan 0.000 0.439 307 K N 0.796 121.152 120.400 -0.074 0.000 2.589 307 K HA 0.047 4.367 4.320 0.000 0.000 0.204 307 K C 0.262 176.836 176.600 -0.045 0.000 1.029 307 K CA 0.205 56.458 56.287 -0.058 0.000 1.177 307 K CB 0.178 32.637 32.500 -0.067 0.000 0.902 307 K HN 0.090 nan 8.250 nan 0.000 0.501 308 N N 0.960 119.636 118.700 -0.039 0.000 2.217 308 N HA -0.070 4.670 4.740 0.000 0.000 0.239 308 N C -0.236 175.259 175.510 -0.027 0.000 1.330 308 N CA 0.232 53.263 53.050 -0.032 0.000 0.838 308 N CB 0.640 39.107 38.487 -0.033 0.000 1.287 308 N HN 0.254 nan 8.380 nan 0.000 0.498 309 D N 0.050 120.434 120.400 -0.026 0.000 2.614 309 D HA -0.249 4.391 4.640 0.000 0.000 0.182 309 D C 0.136 176.425 176.300 -0.018 0.000 1.067 309 D CA 0.756 54.744 54.000 -0.021 0.000 1.053 309 D CB -1.105 39.684 40.800 -0.019 0.000 1.117 309 D HN 0.418 nan 8.370 nan 0.000 0.438 310 I N 0.864 121.423 120.570 -0.018 0.000 2.662 310 I HA 0.302 4.472 4.170 0.000 0.000 0.291 310 I C -0.231 175.883 176.117 -0.005 0.000 1.046 310 I CA -0.191 61.100 61.300 -0.014 0.000 1.361 310 I CB 1.156 39.148 38.000 -0.014 0.000 1.429 310 I HN 0.079 nan 8.210 nan 0.000 0.558 311 E N 5.674 125.871 120.200 -0.004 0.000 2.432 311 E HA 0.469 4.819 4.350 0.000 0.000 0.272 311 E C -0.633 175.969 176.600 0.003 0.000 0.937 311 E CA -0.501 55.906 56.400 0.012 0.000 0.812 311 E CB 1.417 31.117 29.700 0.001 0.000 1.377 311 E HN 0.791 nan 8.360 nan 0.000 0.399 312 A N 3.489 126.332 122.820 0.039 0.000 2.642 312 A HA -0.164 4.156 4.320 0.000 0.000 0.228 312 A C 1.377 178.912 177.584 -0.082 0.000 1.045 312 A CA 1.169 53.186 52.037 -0.033 0.000 0.760 312 A CB 0.234 19.173 19.000 -0.101 0.000 0.958 312 A HN 0.906 nan 8.150 nan 0.000 0.505 313 Q N 0.993 120.686 119.800 -0.178 0.000 1.967 313 Q HA -0.196 4.145 4.340 0.000 0.000 0.210 313 Q C 0.104 175.823 176.000 -0.469 0.000 1.005 313 Q CA 2.308 57.852 55.803 -0.431 0.000 0.862 313 Q CB -0.105 28.270 28.738 -0.604 0.000 0.939 313 Q HN 0.843 nan 8.270 nan 0.000 0.417 314 W N -0.686 120.667 121.300 0.088 0.000 1.789 314 W HA 0.314 4.975 4.660 0.000 0.000 0.333 314 W C 1.091 177.669 176.519 0.099 0.000 0.724 314 W CA -0.070 57.338 57.345 0.105 0.000 2.024 314 W CB -0.912 28.644 29.460 0.159 0.000 2.064 314 W HN 0.605 nan 8.180 nan 0.000 0.390 315 H N -0.062 119.152 119.070 0.241 0.000 1.452 315 H HA -0.419 4.137 4.556 0.000 0.000 0.090 315 H C 1.434 176.918 175.328 0.259 0.000 1.025 315 H CA 2.471 58.646 56.048 0.211 0.000 1.901 315 H CB -1.089 nan 29.762 nan 0.000 2.257 315 H HN 0.348 nan 8.280 nan 0.000 0.961 316 D N 0.500 121.005 120.400 0.175 0.000 2.104 316 D HA -0.029 4.611 4.640 0.000 0.000 0.194 316 D C 2.121 178.486 176.300 0.109 0.000 0.994 316 D CA 1.406 55.473 54.000 0.111 0.000 0.830 316 D CB -0.517 40.304 40.800 0.035 0.000 0.959 316 D HN 0.799 nan 8.370 nan 0.000 0.452 317 E N 0.155 120.443 120.200 0.147 0.000 2.219 317 E HA -0.188 4.163 4.350 0.000 0.000 0.198 317 E C 1.679 178.358 176.600 0.132 0.000 0.998 317 E CA 1.027 57.502 56.400 0.125 0.000 0.818 317 E CB 0.134 29.948 29.700 0.189 0.000 0.741 317 E HN 0.119 nan 8.360 nan 0.000 0.477 318 S N -0.370 115.441 115.700 0.184 0.000 2.335 318 S HA -0.134 4.336 4.470 0.000 0.000 0.216 318 S C 1.703 176.258 174.600 -0.075 0.000 1.032 318 S CA 0.864 59.115 58.200 0.084 0.000 1.000 318 S CB -0.434 62.738 63.200 -0.047 0.000 0.928 318 S HN 0.453 nan 8.310 nan 0.000 0.434 319 H N 0.619 119.690 119.070 0.001 0.000 2.352 319 H HA -0.051 4.505 4.556 0.000 0.000 0.299 319 H C 2.227 177.475 175.328 -0.133 0.000 1.097 319 H CA 1.389 57.398 56.048 -0.065 0.000 1.311 319 H CB -0.557 29.151 29.762 -0.090 0.000 1.377 319 H HN 0.196 nan 8.280 nan 0.000 0.504 320 L N 1.258 122.430 121.223 -0.085 0.000 2.141 320 L HA -0.092 4.249 4.340 0.000 0.000 0.209 320 L C 1.832 178.571 176.870 -0.217 0.000 1.094 320 L CA 1.363 56.019 54.840 -0.307 0.000 0.763 320 L CB -0.473 41.366 42.059 -0.367 0.000 0.908 320 L HN 0.109 nan 8.230 nan 0.000 0.437 321 N N -0.349 118.332 118.700 -0.030 0.000 2.446 321 N HA -0.140 4.600 4.740 0.000 0.000 0.179 321 N C 1.689 177.212 175.510 0.022 0.000 1.054 321 N CA 0.650 53.781 53.050 0.135 0.000 0.905 321 N CB 0.267 38.830 38.487 0.128 0.000 0.973 321 N HN 0.358 nan 8.380 nan 0.000 0.448 322 K N -0.343 120.010 120.400 -0.078 0.000 2.262 322 K HA -0.060 4.260 4.320 0.000 0.000 0.200 322 K C 1.874 178.405 176.600 -0.116 0.000 1.049 322 K CA 0.699 56.900 56.287 -0.142 0.000 0.979 322 K CB -0.416 32.012 32.500 -0.121 0.000 0.773 322 K HN 0.102 nan 8.250 nan 0.000 0.474 323 Y N -0.158 119.989 120.300 -0.255 0.000 2.243 323 Y HA 0.074 4.624 4.550 0.000 0.000 0.293 323 Y C 1.045 176.768 175.900 -0.296 0.000 1.124 323 Y CA 1.419 59.321 58.100 -0.330 0.000 1.159 323 Y CB -0.021 38.130 38.460 -0.515 0.000 1.008 323 Y HN 0.038 nan 8.280 nan 0.000 0.527 324 F N -0.727 119.139 119.950 -0.140 0.000 2.802 324 F HA -0.048 4.479 4.527 0.000 0.000 0.300 324 F C 1.649 177.307 175.800 -0.237 0.000 1.168 324 F CA -0.206 57.622 58.000 -0.288 0.000 1.433 324 F CB 0.182 38.870 39.000 -0.521 0.000 1.115 324 F HN 0.208 nan 8.300 nan 0.000 0.582 325 L N -0.261 120.922 121.223 -0.066 0.000 2.221 325 L HA 0.041 4.381 4.340 0.000 0.000 0.202 325 L C 1.734 178.476 176.870 -0.214 0.000 1.074 325 L CA 1.564 56.346 54.840 -0.098 0.000 0.795 325 L CB -0.346 41.631 42.059 -0.138 0.000 0.960 325 L HN 0.055 nan 8.230 nan 0.000 0.458 326 L N -0.490 120.564 121.223 -0.282 0.000 2.127 326 L HA 0.035 4.375 4.340 0.000 0.000 0.203 326 L C 0.436 177.082 176.870 -0.373 0.000 1.080 326 L CA 0.517 55.177 54.840 -0.299 0.000 0.768 326 L CB -0.285 41.598 42.059 -0.294 0.000 0.924 326 L HN 0.253 nan 8.230 nan 0.000 0.444 327 N N 1.275 119.655 118.700 -0.533 0.000 3.114 327 N HA 0.097 4.837 4.740 0.000 0.000 0.289 327 N C -0.792 174.512 175.510 -0.343 0.000 1.519 327 N CA -0.225 52.529 53.050 -0.493 0.000 1.026 327 N CB 0.641 38.646 38.487 -0.805 0.000 1.306 327 N HN 0.066 nan 8.380 nan 0.000 0.495 328 K N 2.078 122.194 120.400 -0.473 0.000 2.476 328 K HA -0.026 4.295 4.320 0.000 0.000 0.273 328 K C -1.959 174.415 176.600 -0.378 0.000 1.056 328 K CA -0.423 55.438 56.287 -0.711 0.000 1.150 328 K CB -0.155 31.317 32.500 -1.713 0.000 0.838 328 K HN 0.326 nan 8.250 nan 0.000 0.486 329 P HA -0.013 nan 4.420 nan 0.000 0.270 329 P C 0.591 177.908 177.300 0.027 0.000 1.223 329 P CA -0.027 62.963 63.100 -0.183 0.000 0.785 329 P CB 0.416 31.721 31.700 -0.658 0.000 0.923 330 T N -2.027 112.543 114.554 0.027 0.000 3.100 330 T HA 0.122 4.472 4.350 0.000 0.000 0.253 330 T C 0.532 175.264 174.700 0.053 0.000 1.118 330 T CA 0.440 62.597 62.100 0.095 0.000 1.058 330 T CB 0.023 68.935 68.868 0.073 0.000 0.953 330 T HN 0.444 nan 8.240 nan 0.000 0.515 331 K N 0.435 120.818 120.400 -0.028 0.000 2.561 331 K HA 0.581 4.901 4.320 0.000 0.000 0.254 331 K C -1.989 174.518 176.600 -0.156 0.000 0.942 331 K CA -0.801 55.433 56.287 -0.088 0.000 0.818 331 K CB 1.776 34.214 32.500 -0.103 0.000 1.306 331 K HN 0.172 nan 8.250 nan 0.000 0.435 332 I N 5.433 125.896 120.570 -0.179 0.000 2.433 332 I HA 0.358 4.528 4.170 0.000 0.000 0.292 332 I C -0.541 175.406 176.117 -0.283 0.000 1.001 332 I CA -1.045 60.119 61.300 -0.227 0.000 1.119 332 I CB 1.558 39.398 38.000 -0.265 0.000 1.289 332 I HN 0.384 nan 8.210 nan 0.000 0.438 333 L N 4.945 125.994 121.223 -0.291 0.000 2.307 333 L HA 0.411 4.751 4.340 0.000 0.000 0.282 333 L C 0.768 177.387 176.870 -0.419 0.000 1.051 333 L CA -0.492 54.089 54.840 -0.433 0.000 0.804 333 L CB 1.635 43.403 42.059 -0.485 0.000 1.197 333 L HN 0.715 nan 8.230 nan 0.000 0.431 334 S N 2.143 117.486 115.700 -0.595 0.000 2.596 334 S HA 0.224 4.694 4.470 0.000 0.000 0.260 334 S C -1.888 172.488 174.600 -0.373 0.000 1.336 334 S CA -0.920 56.711 58.200 -0.949 0.000 0.993 334 S CB 0.705 62.680 63.200 -2.041 0.000 0.923 334 S HN 0.442 nan 8.310 nan 0.000 0.567 335 P HA -0.034 nan 4.420 nan 0.000 0.223 335 P C 0.210 177.715 177.300 0.343 0.000 1.144 335 P CA 0.975 64.127 63.100 0.086 0.000 0.783 335 P CB -0.163 31.623 31.700 0.143 0.000 0.771 336 E N -1.894 118.456 120.200 0.250 0.000 2.335 336 E HA -0.042 4.308 4.350 0.000 0.000 0.191 336 E C -0.227 176.327 176.600 -0.076 0.000 1.150 336 E CA 0.300 56.799 56.400 0.164 0.000 1.001 336 E CB -0.402 29.315 29.700 0.029 0.000 1.127 336 E HN 0.469 nan 8.360 nan 0.000 0.462 337 Y N -1.290 119.019 120.300 0.016 0.000 2.830 337 Y HA 0.230 4.780 4.550 0.000 0.000 0.255 337 Y C -0.236 175.714 175.900 0.083 0.000 1.130 337 Y CA -0.609 57.465 58.100 -0.043 0.000 1.217 337 Y CB 1.301 39.618 38.460 -0.238 0.000 1.296 337 Y HN 0.068 nan 8.280 nan 0.000 0.571 338 C N 1.771 121.215 119.300 0.240 0.000 2.616 338 C HA 0.127 4.587 4.460 0.000 0.000 0.393 338 C C -1.406 173.722 174.990 0.229 0.000 0.810 338 C CA -0.802 58.328 59.018 0.187 0.000 1.138 338 C CB -1.059 26.778 27.740 0.161 0.000 1.393 338 C HN 0.548 nan 8.230 nan 0.000 0.583 339 W N 4.137 125.460 121.300 0.040 0.000 2.551 339 W HA 0.368 5.029 4.660 0.001 0.000 0.330 339 W C 0.288 176.854 176.519 0.077 0.000 1.063 339 W CA 0.210 57.593 57.345 0.063 0.000 1.222 339 W CB 1.453 30.946 29.460 0.055 0.000 1.349 339 W HN 0.611 nan 8.180 nan 0.000 0.536 340 D N 2.357 122.806 120.400 0.082 0.000 2.162 340 D HA -0.142 4.498 4.640 0.000 0.000 0.205 340 D C 1.173 177.697 176.300 0.374 0.000 0.964 340 D CA 0.894 54.984 54.000 0.151 0.000 0.847 340 D CB 0.045 40.848 40.800 0.005 0.000 0.988 340 D HN 0.398 nan 8.370 nan 0.000 0.480 341 Y N 0.480 120.994 120.300 0.356 0.000 3.199 341 Y HA -0.191 4.360 4.550 0.000 0.000 0.290 341 Y C 2.184 178.354 175.900 0.451 0.000 0.804 341 Y CA 1.452 59.793 58.100 0.401 0.000 1.183 341 Y CB 0.286 38.983 38.460 0.394 0.000 1.213 341 Y HN 0.099 nan 8.280 nan 0.000 0.609 342 H N -0.971 118.057 119.070 -0.070 0.000 3.774 342 H HA 0.164 4.720 4.556 0.000 0.000 0.262 342 H C -0.716 174.400 175.328 -0.355 0.000 1.114 342 H CA 0.231 56.133 56.048 -0.244 0.000 1.194 342 H CB -0.347 29.255 29.762 -0.267 0.000 1.536 342 H HN 0.267 nan 8.280 nan 0.000 0.860 343 I N -1.203 118.974 120.570 -0.655 0.000 2.608 343 I HA 0.795 4.966 4.170 0.000 0.000 0.295 343 I C 0.701 176.535 176.117 -0.470 0.000 1.049 343 I CA -0.005 61.014 61.300 -0.469 0.000 1.063 343 I CB 1.779 39.535 38.000 -0.407 0.000 1.248 343 I HN 0.303 nan 8.210 nan 0.000 0.424 344 G N 4.415 112.990 108.800 -0.375 0.000 3.826 344 G HA2 -0.032 3.928 3.960 0.000 0.000 0.194 344 G HA3 -0.032 3.928 3.960 0.000 0.000 0.194 344 G C -0.212 174.514 174.900 -0.291 0.000 2.087 344 G CA 0.347 45.239 45.100 -0.347 0.000 1.230 344 G HN 0.725 nan 8.290 nan 0.000 0.393 345 L N 0.904 121.899 121.223 -0.381 0.000 4.292 345 L HA 0.280 4.620 4.340 0.000 0.000 0.456 345 L C -1.631 175.050 176.870 -0.315 0.000 1.071 345 L CA 0.537 55.217 54.840 -0.267 0.000 1.614 345 L CB 0.382 42.340 42.059 -0.169 0.000 1.447 345 L HN 0.153 nan 8.230 nan 0.000 0.552 346 P HA -0.279 nan 4.420 nan 0.000 0.225 346 P C 1.279 178.440 177.300 -0.233 0.000 1.154 346 P CA 2.491 65.415 63.100 -0.293 0.000 0.885 346 P CB 0.088 31.640 31.700 -0.247 0.000 0.785 347 A N -2.152 120.513 122.820 -0.257 0.000 2.910 347 A HA -0.269 4.051 4.320 0.000 0.000 0.267 347 A C 0.417 177.934 177.584 -0.112 0.000 1.310 347 A CA 1.473 53.344 52.037 -0.278 0.000 0.934 347 A CB -2.206 16.424 19.000 -0.617 0.000 1.057 347 A HN 0.477 nan 8.150 nan 0.000 0.742 348 D N -2.496 117.850 120.400 -0.090 0.000 2.516 348 D HA 0.209 4.849 4.640 0.000 0.000 0.179 348 D C -1.592 174.695 176.300 -0.021 0.000 0.854 348 D CA -0.118 53.815 54.000 -0.111 0.000 1.027 348 D CB -0.253 40.457 40.800 -0.149 0.000 4.597 348 D HN 0.622 nan 8.370 nan 0.000 0.486 349 I N 2.458 123.016 120.570 -0.020 0.000 2.509 349 I HA 0.366 4.536 4.170 0.000 0.000 0.293 349 I C -0.516 175.638 176.117 0.062 0.000 1.020 349 I CA -0.508 60.842 61.300 0.083 0.000 1.088 349 I CB 1.647 39.709 38.000 0.104 0.000 1.267 349 I HN 0.190 nan 8.210 nan 0.000 0.430 350 K N 7.442 127.901 120.400 0.097 0.000 2.299 350 K HA 0.351 4.671 4.320 0.000 0.000 0.268 350 K C 0.363 177.004 176.600 0.068 0.000 1.075 350 K CA -0.177 56.138 56.287 0.048 0.000 0.936 350 K CB 0.743 33.264 32.500 0.036 0.000 1.228 350 K HN 0.691 nan 8.250 nan 0.000 0.454 351 L N 2.676 123.931 121.223 0.053 0.000 2.209 351 L HA -0.011 4.329 4.340 0.000 0.000 0.207 351 L C 0.999 177.903 176.870 0.056 0.000 1.094 351 L CA 0.057 54.956 54.840 0.097 0.000 0.790 351 L CB -0.117 42.044 42.059 0.170 0.000 0.932 351 L HN 0.410 nan 8.230 nan 0.000 0.447 352 V N 3.355 123.235 119.914 -0.056 0.000 5.406 352 V HA -0.283 3.837 4.120 0.000 0.000 0.332 352 V C 0.060 176.190 176.094 0.059 0.000 0.696 352 V CA 0.139 62.407 62.300 -0.054 0.000 1.250 352 V CB -0.840 30.974 31.823 -0.016 0.000 1.476 352 V HN 0.683 nan 8.190 nan 0.000 0.451 353 K N 4.295 124.772 120.400 0.128 0.000 4.007 353 K HA -0.203 4.117 4.320 0.000 0.000 0.279 353 K C 0.256 176.976 176.600 0.199 0.000 0.919 353 K CA 1.424 57.865 56.287 0.256 0.000 0.800 353 K CB -0.829 31.768 32.500 0.162 0.000 1.572 353 K HN 1.366 nan 8.250 nan 0.000 0.443 354 M N 0.000 119.758 119.600 0.264 0.000 2.572 354 M HA 0.000 4.480 4.480 0.000 0.000 0.227 354 M CA 0.000 55.404 55.300 0.173 0.000 0.988 354 M CB 0.000 32.663 32.600 0.105 0.000 1.302 354 M HN 0.000 nan 8.290 nan 0.000 0.411