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 2vs3_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 AQWHNESHLN KYFLLNKPTK DATA SEQUENCE ILSPEYCWDY HIGLPADIKL VKMSWQTKEY NVVRNNV 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 0.000 176.627 176.600 0.046 0.000 0.988 82 K CA 0.000 56.352 56.287 0.109 0.000 0.838 82 K CB 0.000 32.550 32.500 0.083 0.000 1.064 83 L N 3.696 124.901 121.223 -0.030 0.000 2.410 83 L HA 0.342 4.678 4.340 -0.006 0.000 0.273 83 L C -0.064 176.793 176.870 -0.023 0.000 1.144 83 L CA 0.664 55.376 54.840 -0.213 0.000 0.863 83 L CB 0.416 42.069 42.059 -0.675 0.000 1.140 83 L HN 0.485 nan 8.230 nan 0.000 0.463 84 K N 3.525 123.942 120.400 0.027 0.000 2.221 84 K HA 0.180 4.497 4.320 -0.006 0.000 0.243 84 K C 0.662 177.331 176.600 0.115 0.000 0.968 84 K CA -0.729 55.601 56.287 0.071 0.000 0.846 84 K CB 1.848 34.374 32.500 0.042 0.000 1.141 84 K HN 0.607 nan 8.250 nan 0.000 0.434 85 L N 2.800 124.062 121.223 0.065 0.000 2.013 85 L HA -0.228 4.108 4.340 -0.006 0.000 0.212 85 L C 2.079 178.765 176.870 -0.306 0.000 1.073 85 L CA 2.659 57.434 54.840 -0.108 0.000 0.753 85 L CB -0.785 41.219 42.059 -0.091 0.000 0.890 85 L HN 0.830 nan 8.230 nan 0.000 0.432 86 S N -1.928 113.702 115.700 -0.117 0.000 2.442 86 S HA -0.166 4.301 4.470 -0.006 0.000 0.236 86 S C 1.656 176.216 174.600 -0.067 0.000 1.007 86 S CA 0.951 59.096 58.200 -0.093 0.000 0.965 86 S CB -0.772 62.413 63.200 -0.024 0.000 0.773 86 S HN 0.514 nan 8.310 nan 0.000 0.504 87 D N 1.230 121.626 120.400 -0.007 0.000 2.182 87 D HA -0.085 4.552 4.640 -0.006 0.000 0.201 87 D C 1.633 178.032 176.300 0.165 0.000 0.986 87 D CA 1.493 55.542 54.000 0.081 0.000 0.847 87 D CB -0.189 40.678 40.800 0.111 0.000 0.942 87 D HN 0.900 nan 8.370 nan 0.000 0.467 88 W N -1.560 119.776 121.300 0.061 0.000 2.701 88 W HA 0.273 4.930 4.660 -0.005 0.000 0.254 88 W C -0.329 176.308 176.519 0.197 0.000 1.017 88 W CA -0.514 56.895 57.345 0.107 0.000 1.326 88 W CB -0.102 29.413 29.460 0.092 0.000 0.881 88 W HN -0.250 nan 8.180 nan 0.000 0.647 89 F N 4.388 123.845 119.950 -0.822 0.000 2.426 89 F HA 0.502 5.025 4.527 -0.006 0.000 0.348 89 F C -0.651 174.919 175.800 -0.384 0.000 1.124 89 F CA -1.189 56.320 58.000 -0.818 0.000 1.008 89 F CB 0.996 39.065 39.000 -1.551 0.000 1.139 89 F HN -0.255 nan 8.300 nan 0.000 0.452 90 N N 8.419 126.628 118.700 -0.819 0.000 2.626 90 N HA 0.350 5.086 4.740 -0.006 0.000 0.249 90 N C -2.159 172.863 175.510 -0.814 0.000 1.021 90 N CA -2.496 50.196 53.050 -0.596 0.000 0.886 90 N CB 1.677 40.016 38.487 -0.246 0.000 1.149 90 N HN 0.259 nan 8.380 nan 0.000 0.517 91 P HA -0.080 nan 4.420 nan 0.000 0.218 91 P C 1.116 178.107 177.300 -0.514 0.000 1.149 91 P CA 1.010 63.639 63.100 -0.786 0.000 0.817 91 P CB 0.028 31.327 31.700 -0.669 0.000 0.785 92 F N 0.579 120.385 119.950 -0.240 0.000 2.451 92 F HA -0.055 4.468 4.527 -0.006 0.000 0.299 92 F C 2.224 177.930 175.800 -0.158 0.000 1.101 92 F CA 0.731 58.633 58.000 -0.163 0.000 1.436 92 F CB -0.606 38.315 39.000 -0.132 0.000 1.074 92 F HN -0.179 nan 8.300 nan 0.000 0.553 93 K N 0.197 120.567 120.400 -0.051 0.000 2.283 93 K HA -0.005 4.311 4.320 -0.006 0.000 0.202 93 K C 0.485 177.028 176.600 -0.096 0.000 1.048 93 K CA 0.787 57.029 56.287 -0.075 0.000 0.948 93 K CB -0.027 32.406 32.500 -0.111 0.000 0.742 93 K HN 0.110 nan 8.250 nan 0.000 0.458 94 R N 0.686 121.103 120.500 -0.138 0.000 2.629 94 R HA 0.162 4.498 4.340 -0.006 0.000 0.277 94 R C -2.142 174.032 176.300 -0.210 0.000 1.637 94 R CA -1.522 54.466 56.100 -0.187 0.000 1.663 94 R CB 0.822 30.981 30.300 -0.234 0.000 1.228 94 R HN -0.025 nan 8.270 nan 0.000 0.632 95 P HA -0.091 nan 4.420 nan 0.000 0.233 95 P C 0.806 178.034 177.300 -0.120 0.000 1.167 95 P CA 0.806 63.848 63.100 -0.096 0.000 0.770 95 P CB 0.481 32.171 31.700 -0.018 0.000 0.837 96 E N 0.865 120.967 120.200 -0.163 0.000 2.489 96 E HA 0.037 4.384 4.350 -0.006 0.000 0.193 96 E C 0.568 177.043 176.600 -0.208 0.000 1.057 96 E CA 0.219 56.526 56.400 -0.154 0.000 0.866 96 E CB -0.460 29.155 29.700 -0.140 0.000 0.916 96 E HN 0.138 nan 8.360 nan 0.000 0.500 97 V N -2.043 117.674 119.914 -0.330 0.000 3.126 97 V HA 0.518 4.634 4.120 -0.006 0.000 0.314 97 V C 0.259 176.233 176.094 -0.199 0.000 1.138 97 V CA -1.332 60.721 62.300 -0.410 0.000 1.034 97 V CB 1.715 32.805 31.823 -1.222 0.000 1.075 97 V HN -0.148 nan 8.190 nan 0.000 0.442 98 V N 2.426 122.365 119.914 0.041 0.000 2.446 98 V HA 0.265 4.382 4.120 -0.006 0.000 0.276 98 V C 1.460 177.725 176.094 0.285 0.000 1.030 98 V CA 1.007 63.424 62.300 0.196 0.000 1.033 98 V CB 0.334 32.376 31.823 0.364 0.000 0.993 98 V HN 1.217 nan 8.190 nan 0.000 0.477 99 T N 1.251 115.912 114.554 0.179 0.000 2.975 99 T HA 0.403 4.749 4.350 -0.006 0.000 0.257 99 T C 0.311 175.149 174.700 0.229 0.000 1.003 99 T CA -0.158 62.119 62.100 0.296 0.000 0.932 99 T CB 0.452 69.428 68.868 0.180 0.000 1.087 99 T HN 0.323 nan 8.240 nan 0.000 0.512 100 M N 2.753 122.407 119.600 0.090 0.000 2.433 100 M HA 0.428 4.904 4.480 -0.006 0.000 0.290 100 M C -0.437 175.811 176.300 -0.088 0.000 1.173 100 M CA -0.450 54.833 55.300 -0.027 0.000 0.905 100 M CB 2.263 34.844 32.600 -0.031 0.000 1.692 100 M HN 0.304 nan 8.290 nan 0.000 0.462 101 T N -1.463 112.916 114.554 -0.292 0.000 2.881 101 T HA 0.417 4.764 4.350 -0.006 0.000 0.278 101 T C 1.040 175.499 174.700 -0.402 0.000 0.982 101 T CA -0.689 61.100 62.100 -0.519 0.000 0.989 101 T CB 1.173 69.152 68.868 -1.481 0.000 1.058 101 T HN 0.834 nan 8.240 nan 0.000 0.529 102 K N -0.419 119.811 120.400 -0.283 0.000 2.362 102 K HA -0.040 4.276 4.320 -0.006 0.000 0.200 102 K C 1.156 177.829 176.600 0.120 0.000 1.046 102 K CA 0.789 57.074 56.287 -0.003 0.000 0.952 102 K CB -0.393 32.186 32.500 0.131 0.000 0.753 102 K HN 0.887 nan 8.250 nan 0.000 0.466 103 W N 1.499 122.858 121.300 0.099 0.000 3.325 103 W HA 0.392 5.048 4.660 -0.006 0.000 0.370 103 W C -0.609 175.949 176.519 0.064 0.000 1.169 103 W CA -0.878 56.513 57.345 0.077 0.000 1.874 103 W CB 0.457 29.965 29.460 0.080 0.000 1.076 103 W HN -0.140 nan 8.180 nan 0.000 0.684 104 K N -0.673 119.654 120.400 -0.122 0.000 3.230 104 K HA -0.230 4.086 4.320 -0.006 0.000 0.285 104 K C 0.204 176.728 176.600 -0.126 0.000 1.196 104 K CA 1.280 57.512 56.287 -0.092 0.000 0.838 104 K CB -2.309 30.199 32.500 0.013 0.000 1.262 104 K HN 0.507 nan 8.250 nan 0.000 0.492 105 A N 1.739 124.386 122.820 -0.289 0.000 2.327 105 A HA 0.547 4.863 4.320 -0.006 0.000 0.283 105 A C -1.891 175.527 177.584 -0.276 0.000 1.127 105 A CA -1.182 50.740 52.037 -0.191 0.000 0.810 105 A CB 0.421 19.385 19.000 -0.061 0.000 1.066 105 A HN -0.014 nan 8.150 nan 0.000 0.492 106 P HA 0.260 nan 4.420 nan 0.000 0.275 106 P C -0.763 176.328 177.300 -0.349 0.000 1.228 106 P CA -0.076 62.655 63.100 -0.615 0.000 0.786 106 P CB 1.048 31.979 31.700 -1.282 0.000 0.927 107 V N 3.663 123.482 119.914 -0.158 0.000 2.334 107 V HA 0.123 4.239 4.120 -0.006 0.000 0.281 107 V C 0.457 176.654 176.094 0.172 0.000 1.016 107 V CA -0.768 61.520 62.300 -0.019 0.000 0.832 107 V CB 1.563 33.454 31.823 0.114 0.000 0.999 107 V HN 0.251 nan 8.190 nan 0.000 0.439 108 V N 5.173 125.096 119.914 0.015 0.000 2.387 108 V HA 0.264 4.380 4.120 -0.006 0.000 0.260 108 V C -0.379 175.829 176.094 0.190 0.000 1.054 108 V CA -0.251 62.187 62.300 0.231 0.000 0.967 108 V CB 0.028 31.892 31.823 0.069 0.000 1.036 108 V HN 0.834 nan 8.190 nan 0.000 0.481 109 W N 2.087 123.609 121.300 0.369 0.000 2.647 109 W HA 0.551 5.208 4.660 -0.006 0.000 0.353 109 W C 0.359 177.071 176.519 0.322 0.000 1.080 109 W CA -0.929 56.576 57.345 0.266 0.000 1.208 109 W CB 0.926 30.465 29.460 0.132 0.000 1.396 109 W HN 0.441 nan 8.180 nan 0.000 0.573 110 E N 0.830 121.306 120.200 0.460 0.000 2.480 110 E HA 0.325 4.671 4.350 -0.006 0.000 0.258 110 E C 1.002 177.677 176.600 0.125 0.000 0.984 110 E CA 1.944 58.521 56.400 0.295 0.000 0.930 110 E CB 0.170 29.951 29.700 0.136 0.000 0.936 110 E HN 0.642 nan 8.360 nan 0.000 0.466 111 G N 2.904 111.648 108.800 -0.095 0.000 2.259 111 G HA2 -0.325 3.631 3.960 -0.006 0.000 0.217 111 G HA3 -0.325 3.631 3.960 -0.006 0.000 0.217 111 G C 1.038 175.851 174.900 -0.145 0.000 1.001 111 G CA 0.670 45.688 45.100 -0.138 0.000 0.627 111 G HN 0.810 nan 8.290 nan 0.000 0.501 112 T N -1.295 113.242 114.554 -0.028 0.000 3.057 112 T HA 0.429 4.775 4.350 -0.006 0.000 0.254 112 T C 0.969 175.694 174.700 0.042 0.000 1.094 112 T CA 1.093 63.142 62.100 -0.085 0.000 1.088 112 T CB -0.142 68.683 68.868 -0.072 0.000 0.934 112 T HN 1.270 nan 8.240 nan 0.000 0.497 113 Y N 0.414 120.842 120.300 0.214 0.000 2.387 113 Y HA 0.732 5.279 4.550 -0.006 0.000 0.336 113 Y C -0.302 175.755 175.900 0.262 0.000 1.067 113 Y CA -2.201 56.127 58.100 0.379 0.000 1.114 113 Y CB 0.732 39.475 38.460 0.471 0.000 1.208 113 Y HN -0.167 nan 8.280 nan 0.000 0.458 114 N N 3.839 122.809 118.700 0.449 0.000 2.699 114 N HA 0.170 4.906 4.740 -0.006 0.000 0.232 114 N C 0.590 176.312 175.510 0.353 0.000 1.027 114 N CA -0.251 52.974 53.050 0.292 0.000 0.920 114 N CB 0.540 39.166 38.487 0.231 0.000 1.148 114 N HN 0.971 nan 8.380 nan 0.000 0.509 115 R N 2.431 123.153 120.500 0.370 0.000 2.090 115 R HA -0.003 4.333 4.340 -0.006 0.000 0.228 115 R C 1.607 178.038 176.300 0.218 0.000 1.110 115 R CA 1.340 57.632 56.100 0.318 0.000 0.973 115 R CB 0.075 30.588 30.300 0.356 0.000 0.869 115 R HN 0.534 nan 8.270 nan 0.000 0.440 116 A N 0.337 123.266 122.820 0.181 0.000 1.908 116 A HA -0.132 4.185 4.320 -0.006 0.000 0.218 116 A C 2.213 179.883 177.584 0.144 0.000 1.181 116 A CA 1.607 53.729 52.037 0.143 0.000 0.627 116 A CB -0.603 18.461 19.000 0.108 0.000 0.818 116 A HN 0.217 nan 8.150 nan 0.000 0.445 117 V N -0.105 119.900 119.914 0.151 0.000 2.343 117 V HA -0.251 3.865 4.120 -0.006 0.000 0.247 117 V C 2.559 178.735 176.094 0.137 0.000 1.051 117 V CA 2.044 64.428 62.300 0.140 0.000 1.036 117 V CB -0.639 31.275 31.823 0.152 0.000 0.654 117 V HN 0.573 nan 8.190 nan 0.000 0.451 118 L N -0.731 120.579 121.223 0.146 0.000 2.072 118 L HA -0.111 4.226 4.340 -0.006 0.000 0.205 118 L C 2.375 179.410 176.870 0.274 0.000 1.079 118 L CA 1.290 56.201 54.840 0.120 0.000 0.752 118 L CB -0.711 41.393 42.059 0.076 0.000 0.906 118 L HN 0.286 nan 8.230 nan 0.000 0.436 119 D N 0.205 120.774 120.400 0.282 0.000 2.106 119 D HA -0.235 4.401 4.640 -0.006 0.000 0.191 119 D C 1.872 178.364 176.300 0.320 0.000 0.997 119 D CA 1.589 55.817 54.000 0.381 0.000 0.834 119 D CB -0.249 40.718 40.800 0.279 0.000 0.956 119 D HN 0.237 nan 8.370 nan 0.000 0.448 120 N N -0.524 118.297 118.700 0.202 0.000 2.043 120 N HA -0.243 4.493 4.740 -0.006 0.000 0.193 120 N C 1.909 177.505 175.510 0.143 0.000 1.037 120 N CA 1.348 54.486 53.050 0.147 0.000 0.851 120 N CB -0.483 38.075 38.487 0.117 0.000 1.027 120 N HN 0.233 nan 8.380 nan 0.000 0.422 121 Y N -0.269 120.023 120.300 -0.014 0.000 2.128 121 Y HA -0.258 4.290 4.550 -0.005 0.000 0.284 121 Y C 1.659 177.487 175.900 -0.121 0.000 1.154 121 Y CA 1.897 59.919 58.100 -0.129 0.000 1.149 121 Y CB -0.657 37.627 38.460 -0.293 0.000 0.976 121 Y HN 0.251 nan 8.280 nan 0.000 0.505 122 Y N -0.566 119.768 120.300 0.056 0.000 2.314 122 Y HA -0.057 4.489 4.550 -0.006 0.000 0.293 122 Y C 2.614 178.555 175.900 0.068 0.000 1.129 122 Y CA 0.546 58.627 58.100 -0.032 0.000 1.201 122 Y CB -0.502 37.930 38.460 -0.046 0.000 0.999 122 Y HN 0.251 nan 8.280 nan 0.000 0.541 123 A N 0.567 123.576 122.820 0.314 0.000 1.933 123 A HA -0.204 4.113 4.320 -0.006 0.000 0.218 123 A C 2.082 179.707 177.584 0.069 0.000 1.175 123 A CA 1.659 53.808 52.037 0.185 0.000 0.628 123 A CB -0.414 18.646 19.000 0.099 0.000 0.814 123 A HN 0.373 nan 8.150 nan 0.000 0.444 124 K N -0.818 119.590 120.400 0.013 0.000 2.148 124 K HA -0.123 4.193 4.320 -0.006 0.000 0.204 124 K C 2.069 178.635 176.600 -0.057 0.000 1.050 124 K CA 1.439 57.707 56.287 -0.031 0.000 0.942 124 K CB -0.114 32.354 32.500 -0.053 0.000 0.724 124 K HN 0.545 nan 8.250 nan 0.000 0.446 125 Q N 0.721 120.461 119.800 -0.100 0.000 2.472 125 Q HA 0.008 4.345 4.340 -0.006 0.000 0.208 125 Q C -0.569 175.436 176.000 0.009 0.000 0.958 125 Q CA 0.358 56.115 55.803 -0.077 0.000 0.932 125 Q CB 0.170 28.828 28.738 -0.133 0.000 1.007 125 Q HN 0.075 nan 8.270 nan 0.000 0.508 126 K N 0.930 121.358 120.400 0.046 0.000 3.257 126 K HA -0.198 4.118 4.320 -0.006 0.000 0.270 126 K C -0.407 176.242 176.600 0.081 0.000 0.984 126 K CA 0.306 56.632 56.287 0.065 0.000 0.739 126 K CB -2.153 30.366 32.500 0.032 0.000 1.351 126 K HN 0.428 nan 8.250 nan 0.000 0.463 127 I N -2.520 118.127 120.570 0.128 0.000 2.720 127 I HA 0.237 4.404 4.170 -0.006 0.000 0.287 127 I C 0.342 176.515 176.117 0.093 0.000 1.090 127 I CA -0.071 61.295 61.300 0.110 0.000 1.384 127 I CB 1.194 39.281 38.000 0.145 0.000 1.420 127 I HN -0.051 nan 8.210 nan 0.000 0.575 128 T N 4.621 119.215 114.554 0.068 0.000 2.863 128 T HA 0.594 4.941 4.350 -0.006 0.000 0.285 128 T C -0.421 174.328 174.700 0.082 0.000 1.009 128 T CA -0.509 61.629 62.100 0.062 0.000 0.989 128 T CB 1.892 70.790 68.868 0.050 0.000 1.004 128 T HN 0.460 nan 8.240 nan 0.000 0.455 129 V N 1.920 121.882 119.914 0.080 0.000 2.495 129 V HA 0.790 4.907 4.120 -0.006 0.000 0.298 129 V C 0.683 176.903 176.094 0.209 0.000 1.031 129 V CA -0.838 61.556 62.300 0.157 0.000 0.871 129 V CB 1.762 33.637 31.823 0.086 0.000 0.988 129 V HN 1.035 nan 8.190 nan 0.000 0.432 130 G N 2.833 111.811 108.800 0.297 0.000 2.410 130 G HA2 0.678 4.634 3.960 -0.006 0.000 0.330 130 G HA3 0.678 4.634 3.960 -0.006 0.000 0.330 130 G C -1.512 173.627 174.900 0.398 0.000 1.142 130 G CA -0.485 44.825 45.100 0.351 0.000 0.902 130 G HN 0.599 nan 8.290 nan 0.000 0.491 131 L N 1.274 122.692 121.223 0.324 0.000 2.476 131 L HA 0.592 4.928 4.340 -0.006 0.000 0.269 131 L C 0.265 177.334 176.870 0.331 0.000 0.965 131 L CA -0.489 54.506 54.840 0.258 0.000 0.845 131 L CB 1.950 44.025 42.059 0.027 0.000 1.259 131 L HN 0.734 nan 8.230 nan 0.000 0.403 132 T N 1.818 116.513 114.554 0.235 0.000 2.867 132 T HA 0.786 5.132 4.350 -0.006 0.000 0.282 132 T C -0.656 174.068 174.700 0.040 0.000 1.000 132 T CA -0.747 61.442 62.100 0.149 0.000 1.042 132 T CB 1.716 70.618 68.868 0.056 0.000 0.973 132 T HN 0.635 nan 8.240 nan 0.000 0.465 133 V N 3.395 123.270 119.914 -0.064 0.000 2.777 133 V HA 0.635 4.752 4.120 -0.006 0.000 0.306 133 V C -1.918 174.061 176.094 -0.191 0.000 1.112 133 V CA -1.091 61.110 62.300 -0.164 0.000 0.917 133 V CB 1.651 33.210 31.823 -0.441 0.000 1.018 133 V HN 0.918 nan 8.190 nan 0.000 0.426 134 F N 4.818 124.667 119.950 -0.169 0.000 2.436 134 F HA 0.838 5.362 4.527 -0.005 0.000 0.340 134 F C 0.555 176.290 175.800 -0.109 0.000 1.113 134 F CA -0.239 57.693 58.000 -0.115 0.000 1.022 134 F CB 2.138 41.066 39.000 -0.119 0.000 1.128 134 F HN 0.649 nan 8.300 nan 0.000 0.466 135 A N 3.623 126.497 122.820 0.091 0.000 2.466 135 A HA 0.724 5.040 4.320 -0.006 0.000 0.291 135 A C -1.532 176.121 177.584 0.115 0.000 1.234 135 A CA -0.562 51.542 52.037 0.113 0.000 0.752 135 A CB 0.507 19.576 19.000 0.116 0.000 1.153 135 A HN 0.497 nan 8.150 nan 0.000 0.458 136 V N 2.417 122.384 119.914 0.089 0.000 2.459 136 V HA 0.814 4.930 4.120 -0.006 0.000 0.295 136 V C 1.081 177.262 176.094 0.145 0.000 1.029 136 V CA 0.674 63.029 62.300 0.090 0.000 0.874 136 V CB 0.714 32.568 31.823 0.052 0.000 0.985 136 V HN 2.084 nan 8.190 nan 0.000 0.438 137 G N 5.120 114.005 108.800 0.143 0.000 2.528 137 G HA2 -0.225 3.732 3.960 -0.006 0.000 0.262 137 G HA3 -0.225 3.732 3.960 -0.006 0.000 0.262 137 G C 0.551 175.564 174.900 0.187 0.000 1.200 137 G CA 0.244 45.441 45.100 0.162 0.000 0.951 137 G HN 0.595 nan 8.290 nan 0.000 0.566 138 R N -0.089 120.518 120.500 0.178 0.000 2.316 138 R HA 0.112 4.449 4.340 -0.006 0.000 0.202 138 R C 2.172 178.509 176.300 0.061 0.000 1.029 138 R CA 1.320 57.476 56.100 0.093 0.000 1.018 138 R CB -0.877 29.422 30.300 -0.002 0.000 0.888 138 R HN 0.674 nan 8.270 nan 0.000 0.471 139 Y N 0.641 120.972 120.300 0.053 0.000 2.315 139 Y HA -0.178 4.368 4.550 -0.006 0.000 0.288 139 Y C 2.188 178.167 175.900 0.130 0.000 1.154 139 Y CA 0.973 59.168 58.100 0.157 0.000 1.229 139 Y CB -0.343 38.242 38.460 0.208 0.000 0.980 139 Y HN -0.047 nan 8.280 nan 0.000 0.540 140 I N -0.057 120.651 120.570 0.230 0.000 2.113 140 I HA -0.306 3.861 4.170 -0.006 0.000 0.238 140 I C 2.040 178.203 176.117 0.076 0.000 1.070 140 I CA 1.661 63.043 61.300 0.136 0.000 1.332 140 I CB -0.344 37.715 38.000 0.099 0.000 1.044 140 I HN 0.133 nan 8.210 nan 0.000 0.402 141 E N -0.241 119.991 120.200 0.053 0.000 2.106 141 E HA -0.191 4.155 4.350 -0.006 0.000 0.192 141 E C 2.155 178.693 176.600 -0.103 0.000 0.984 141 E CA 1.035 57.431 56.400 -0.007 0.000 0.806 141 E CB -0.194 29.510 29.700 0.007 0.000 0.750 141 E HN 0.519 nan 8.360 nan 0.000 0.458 142 H N -1.893 116.989 119.070 -0.314 0.000 2.403 142 H HA -0.008 4.544 4.556 -0.006 0.000 0.298 142 H C 0.913 175.878 175.328 -0.604 0.000 1.059 142 H CA 1.356 57.011 56.048 -0.656 0.000 1.363 142 H CB 0.363 29.377 29.762 -1.247 0.000 1.410 142 H HN 0.314 nan 8.280 nan 0.000 0.528 143 Y N -1.825 118.560 120.300 0.141 0.000 2.435 143 Y HA 0.002 4.548 4.550 -0.006 0.000 0.270 143 Y C 1.959 177.935 175.900 0.126 0.000 1.093 143 Y CA -0.362 57.816 58.100 0.129 0.000 1.226 143 Y CB 0.314 38.857 38.460 0.138 0.000 1.289 143 Y HN -0.048 nan 8.280 nan 0.000 0.529 144 L N 1.471 122.821 121.223 0.213 0.000 2.017 144 L HA -0.161 4.176 4.340 -0.006 0.000 0.208 144 L C 2.275 179.216 176.870 0.120 0.000 1.073 144 L CA 2.080 57.008 54.840 0.145 0.000 0.745 144 L CB -0.535 41.571 42.059 0.078 0.000 0.894 144 L HN 0.300 nan 8.230 nan 0.000 0.432 145 E N -0.739 119.502 120.200 0.068 0.000 2.051 145 E HA -0.258 4.089 4.350 -0.006 0.000 0.192 145 E C 2.067 178.696 176.600 0.050 0.000 0.991 145 E CA 1.543 57.956 56.400 0.023 0.000 0.799 145 E CB -0.141 29.558 29.700 -0.002 0.000 0.748 145 E HN 0.590 nan 8.360 nan 0.000 0.449 146 E N -0.401 119.861 120.200 0.103 0.000 2.077 146 E HA -0.198 4.149 4.350 -0.006 0.000 0.193 146 E C 1.893 178.582 176.600 0.149 0.000 0.989 146 E CA 1.077 57.551 56.400 0.124 0.000 0.800 146 E CB -0.216 29.584 29.700 0.167 0.000 0.746 146 E HN 0.304 nan 8.360 nan 0.000 0.452 147 F N 1.264 121.253 119.950 0.065 0.000 2.075 147 F HA -0.195 4.328 4.527 -0.006 0.000 0.297 147 F C 2.024 177.802 175.800 -0.036 0.000 1.113 147 F CA 1.352 59.385 58.000 0.054 0.000 1.218 147 F CB -0.109 38.908 39.000 0.028 0.000 0.984 147 F HN -0.082 nan 8.300 nan 0.000 0.472 148 L N -0.712 120.521 121.223 0.015 0.000 2.109 148 L HA -0.184 4.152 4.340 -0.006 0.000 0.207 148 L C 2.317 178.984 176.870 -0.338 0.000 1.086 148 L CA 1.602 56.263 54.840 -0.298 0.000 0.760 148 L CB -1.048 40.858 42.059 -0.255 0.000 0.910 148 L HN 0.137 nan 8.230 nan 0.000 0.437 149 T N -0.756 113.695 114.554 -0.172 0.000 2.788 149 T HA -0.162 4.185 4.350 -0.006 0.000 0.268 149 T C 2.112 176.726 174.700 -0.144 0.000 1.044 149 T CA 1.675 63.696 62.100 -0.132 0.000 1.139 149 T CB -0.170 68.660 68.868 -0.063 0.000 0.867 149 T HN 0.531 nan 8.240 nan 0.000 0.454 150 S N 1.651 117.286 115.700 -0.108 0.000 2.395 150 S HA 0.174 4.640 4.470 -0.006 0.000 0.225 150 S C 2.439 176.906 174.600 -0.221 0.000 1.027 150 S CA 0.681 58.866 58.200 -0.025 0.000 0.965 150 S CB -0.508 62.812 63.200 0.199 0.000 0.812 150 S HN 0.461 nan 8.310 nan 0.000 0.482 151 A N 2.795 125.313 122.820 -0.504 0.000 1.902 151 A HA -0.125 4.191 4.320 -0.006 0.000 0.217 151 A C 2.095 179.477 177.584 -0.336 0.000 1.181 151 A CA 1.861 53.333 52.037 -0.941 0.000 0.623 151 A CB -1.385 16.976 19.000 -1.065 0.000 0.818 151 A HN 0.648 nan 8.150 nan 0.000 0.443 152 N N -0.187 118.392 118.700 -0.200 0.000 2.104 152 N HA -0.211 4.525 4.740 -0.006 0.000 0.190 152 N C 1.710 177.176 175.510 -0.074 0.000 1.024 152 N CA 2.158 55.227 53.050 0.032 0.000 0.853 152 N CB -0.259 38.218 38.487 -0.016 0.000 1.008 152 N HN 0.546 nan 8.380 nan 0.000 0.424 153 K N -1.637 118.623 120.400 -0.233 0.000 2.103 153 K HA -0.098 4.219 4.320 -0.006 0.000 0.204 153 K C 1.000 177.372 176.600 -0.381 0.000 1.052 153 K CA 1.131 57.191 56.287 -0.379 0.000 0.945 153 K CB 0.038 32.162 32.500 -0.626 0.000 0.722 153 K HN 0.411 nan 8.250 nan 0.000 0.443 154 H N -2.241 116.771 119.070 -0.097 0.000 2.927 154 H HA 0.062 4.615 4.556 -0.006 0.000 0.255 154 H C -0.478 174.828 175.328 -0.038 0.000 0.974 154 H CA -0.270 55.752 56.048 -0.043 0.000 1.199 154 H CB 0.132 29.921 29.762 0.044 0.000 1.447 154 H HN 0.015 nan 8.280 nan 0.000 0.467 155 F N 3.711 123.487 119.950 -0.290 0.000 2.444 155 F HA 0.195 4.718 4.527 -0.007 0.000 0.360 155 F C 0.675 176.439 175.800 -0.061 0.000 1.106 155 F CA -0.589 57.254 58.000 -0.261 0.000 1.170 155 F CB 0.318 38.996 39.000 -0.536 0.000 1.113 155 F HN 0.008 nan 8.300 nan 0.000 0.521 156 M N 5.341 124.667 119.600 -0.457 0.000 2.212 156 M HA -0.186 4.290 4.480 -0.006 0.000 0.193 156 M C -0.644 175.622 176.300 -0.057 0.000 0.493 156 M CA 0.295 55.375 55.300 -0.367 0.000 0.427 156 M CB -2.778 29.436 32.600 -0.642 0.000 1.120 156 M HN 0.172 nan 8.290 nan 0.000 0.929 157 V N 0.481 120.403 119.914 0.013 0.000 2.585 157 V HA 0.407 4.524 4.120 -0.006 0.000 0.296 157 V C 1.654 177.776 176.094 0.046 0.000 1.035 157 V CA 1.587 63.908 62.300 0.035 0.000 1.084 157 V CB 0.980 32.829 31.823 0.043 0.000 0.953 157 V HN 1.013 nan 8.190 nan 0.000 0.483 158 G N 3.617 112.389 108.800 -0.047 0.000 2.179 158 G HA2 -0.156 3.801 3.960 -0.006 0.000 0.220 158 G HA3 -0.156 3.801 3.960 -0.006 0.000 0.220 158 G C 0.016 174.632 174.900 -0.474 0.000 0.990 158 G CA -0.093 44.875 45.100 -0.220 0.000 0.646 158 G HN 0.759 nan 8.290 nan 0.000 0.517 159 H N -0.019 119.025 119.070 -0.043 0.000 2.768 159 H HA 0.387 4.940 4.556 -0.006 0.000 0.371 159 H C -2.737 172.554 175.328 -0.061 0.000 1.151 159 H CA -1.797 54.224 56.048 -0.045 0.000 1.165 159 H CB 2.164 31.888 29.762 -0.064 0.000 1.722 159 H HN 0.003 nan 8.280 nan 0.000 0.543 160 P HA -0.002 nan 4.420 nan 0.000 0.263 160 P C -0.547 176.737 177.300 -0.027 0.000 1.195 160 P CA 0.165 63.265 63.100 0.000 0.000 0.762 160 P CB 0.555 32.261 31.700 0.011 0.000 0.799 161 V N 5.626 125.474 119.914 -0.109 0.000 2.709 161 V HA 0.435 4.552 4.120 -0.006 0.000 0.308 161 V C 0.094 175.973 176.094 -0.358 0.000 1.062 161 V CA -0.547 61.632 62.300 -0.203 0.000 0.901 161 V CB 2.044 33.715 31.823 -0.255 0.000 1.003 161 V HN 0.332 nan 8.190 nan 0.000 0.425 162 I N 4.241 124.592 120.570 -0.364 0.000 2.389 162 I HA 0.471 4.637 4.170 -0.006 0.000 0.288 162 I C -0.894 174.852 176.117 -0.620 0.000 0.999 162 I CA -0.243 60.768 61.300 -0.481 0.000 1.129 162 I CB 1.462 39.196 38.000 -0.443 0.000 1.288 162 I HN 0.413 nan 8.210 nan 0.000 0.444 163 F N 5.366 125.182 119.950 -0.223 0.000 2.411 163 F HA 0.369 4.893 4.527 -0.006 0.000 0.350 163 F C -0.341 175.339 175.800 -0.200 0.000 1.114 163 F CA -0.568 57.343 58.000 -0.149 0.000 1.135 163 F CB 0.609 39.611 39.000 0.003 0.000 1.120 163 F HN 0.310 nan 8.300 nan 0.000 0.495 164 Y N 4.376 124.849 120.300 0.288 0.000 2.385 164 Y HA 0.501 5.047 4.550 -0.007 0.000 0.341 164 Y C -0.142 175.808 175.900 0.084 0.000 0.965 164 Y CA -0.719 57.506 58.100 0.209 0.000 1.180 164 Y CB 0.733 39.280 38.460 0.145 0.000 1.139 164 Y HN 0.377 nan 8.280 nan 0.000 0.502 165 I N 4.900 125.606 120.570 0.227 0.000 2.355 165 I HA 0.305 4.471 4.170 -0.006 0.000 0.288 165 I C -0.707 175.409 176.117 -0.002 0.000 0.999 165 I CA -0.555 60.782 61.300 0.062 0.000 1.163 165 I CB 0.995 39.041 38.000 0.078 0.000 1.316 165 I HN 0.499 nan 8.210 nan 0.000 0.454 166 M N 8.131 127.597 119.600 -0.224 0.000 2.044 166 M HA 0.413 4.889 4.480 -0.006 0.000 0.333 166 M C -0.544 175.683 176.300 -0.122 0.000 1.004 166 M CA -0.531 54.591 55.300 -0.297 0.000 0.954 166 M CB 1.315 33.321 32.600 -0.991 0.000 1.468 166 M HN 0.381 nan 8.290 nan 0.000 0.414 167 V N 0.226 120.140 119.914 0.000 0.000 2.914 167 V HA 0.691 4.808 4.120 -0.006 0.000 0.314 167 V C 0.296 176.432 176.094 0.070 0.000 1.084 167 V CA -0.741 61.586 62.300 0.045 0.000 0.963 167 V CB 2.087 33.935 31.823 0.042 0.000 1.025 167 V HN 0.829 nan 8.190 nan 0.000 0.432 168 D N 0.190 120.637 120.400 0.077 0.000 2.333 168 D HA 0.028 4.664 4.640 -0.006 0.000 0.208 168 D C 0.048 176.385 176.300 0.063 0.000 0.984 168 D CA 0.637 54.682 54.000 0.075 0.000 0.873 168 D CB 0.487 41.333 40.800 0.075 0.000 0.935 168 D HN 0.667 nan 8.370 nan 0.000 0.521 169 D N 0.253 120.688 120.400 0.058 0.000 2.386 169 D HA 0.116 4.752 4.640 -0.006 0.000 0.247 169 D C 0.860 177.185 176.300 0.042 0.000 1.336 169 D CA -0.588 53.441 54.000 0.048 0.000 0.976 169 D CB 1.946 42.775 40.800 0.047 0.000 1.257 169 D HN -0.243 nan 8.370 nan 0.000 0.570 170 V N 2.578 122.514 119.914 0.038 0.000 2.970 170 V HA -0.134 3.983 4.120 -0.006 0.000 0.260 170 V C 2.377 178.487 176.094 0.026 0.000 1.100 170 V CA 1.754 64.073 62.300 0.033 0.000 1.122 170 V CB -0.563 31.279 31.823 0.031 0.000 0.721 170 V HN 0.642 nan 8.190 nan 0.000 0.483 171 S N 0.926 116.641 115.700 0.025 0.000 2.447 171 S HA -0.145 4.322 4.470 -0.006 0.000 0.233 171 S C 1.933 176.543 174.600 0.017 0.000 1.006 171 S CA 0.895 59.107 58.200 0.020 0.000 0.957 171 S CB -0.315 62.897 63.200 0.020 0.000 0.773 171 S HN 0.614 nan 8.310 nan 0.000 0.507 172 R N -0.075 120.437 120.500 0.021 0.000 2.300 172 R HA 0.373 4.710 4.340 -0.006 0.000 0.199 172 R C 0.482 176.788 176.300 0.011 0.000 0.920 172 R CA -0.037 56.075 56.100 0.018 0.000 1.046 172 R CB -0.216 30.101 30.300 0.029 0.000 0.984 172 R HN 0.450 nan 8.270 nan 0.000 0.493 173 M N 3.280 122.885 119.600 0.008 0.000 2.408 173 M HA 0.040 4.517 4.480 -0.006 0.000 0.363 173 M C -2.115 174.168 176.300 -0.029 0.000 1.636 173 M CA -1.446 53.848 55.300 -0.009 0.000 1.029 173 M CB 0.396 32.992 32.600 -0.007 0.000 2.068 173 M HN -0.165 nan 8.290 nan 0.000 0.466 174 P HA 0.116 nan 4.420 nan 0.000 0.271 174 P C -1.365 175.885 177.300 -0.083 0.000 1.218 174 P CA 0.011 63.080 63.100 -0.051 0.000 0.780 174 P CB 0.332 32.004 31.700 -0.046 0.000 0.901 175 L N 3.932 125.115 121.223 -0.067 0.000 2.272 175 L HA 0.511 4.848 4.340 -0.006 0.000 0.284 175 L C 0.633 177.456 176.870 -0.079 0.000 1.045 175 L CA -0.646 54.151 54.840 -0.072 0.000 0.842 175 L CB -0.038 41.999 42.059 -0.036 0.000 1.224 175 L HN 0.352 nan 8.230 nan 0.000 0.430 176 I N -0.871 119.626 120.570 -0.122 0.000 2.608 176 I HA 0.556 4.723 4.170 -0.006 0.000 0.295 176 I C -0.440 175.626 176.117 -0.085 0.000 1.049 176 I CA -0.684 60.554 61.300 -0.103 0.000 1.063 176 I CB 2.230 40.156 38.000 -0.122 0.000 1.248 176 I HN 0.493 nan 8.210 nan 0.000 0.424 177 E N 5.610 125.783 120.200 -0.045 0.000 2.289 177 E HA 0.445 4.791 4.350 -0.006 0.000 0.278 177 E C -1.372 175.225 176.600 -0.006 0.000 1.032 177 E CA -0.600 55.792 56.400 -0.013 0.000 0.854 177 E CB 1.091 30.788 29.700 -0.005 0.000 1.046 177 E HN 0.641 nan 8.360 nan 0.000 0.409 178 L N 3.392 124.636 121.223 0.035 0.000 2.334 178 L HA 0.518 4.854 4.340 -0.006 0.000 0.275 178 L C 0.854 177.755 176.870 0.050 0.000 1.036 178 L CA -0.753 54.126 54.840 0.066 0.000 0.807 178 L CB 1.634 43.782 42.059 0.148 0.000 1.231 178 L HN 0.664 nan 8.230 nan 0.000 0.438 179 G N 1.293 110.118 108.800 0.041 0.000 2.532 179 G HA2 0.489 4.446 3.960 -0.006 0.000 0.291 179 G HA3 0.489 4.446 3.960 -0.006 0.000 0.291 179 G C -2.625 172.286 174.900 0.019 0.000 1.349 179 G CA -1.252 43.859 45.100 0.020 0.000 1.038 179 G HN 0.357 nan 8.290 nan 0.000 0.518 180 P HA 0.190 nan 4.420 nan 0.000 0.262 180 P C 0.456 177.749 177.300 -0.011 0.000 1.182 180 P CA 0.315 63.412 63.100 -0.005 0.000 0.761 180 P CB 0.386 32.079 31.700 -0.012 0.000 0.795 181 L N -0.871 120.342 121.223 -0.017 0.000 4.800 181 L HA -0.259 4.078 4.340 -0.006 0.000 0.412 181 L C 0.247 177.084 176.870 -0.054 0.000 1.063 181 L CA 0.682 55.503 54.840 -0.032 0.000 1.114 181 L CB -1.171 40.866 42.059 -0.037 0.000 2.089 181 L HN 0.452 nan 8.230 nan 0.000 0.686 182 R N 0.429 120.909 120.500 -0.034 0.000 2.532 182 R HA 0.773 5.109 4.340 -0.006 0.000 0.295 182 R C 0.068 176.364 176.300 -0.007 0.000 0.968 182 R CA 0.342 56.403 56.100 -0.066 0.000 0.916 182 R CB 1.938 32.276 30.300 0.063 0.000 1.124 182 R HN 0.252 nan 8.270 nan 0.000 0.463 183 S N 1.362 117.031 115.700 -0.051 0.000 2.651 183 S HA 0.803 5.269 4.470 -0.006 0.000 0.279 183 S C -1.051 173.623 174.600 0.122 0.000 1.148 183 S CA -0.982 57.245 58.200 0.045 0.000 0.837 183 S CB 1.287 64.453 63.200 -0.057 0.000 1.138 183 S HN 0.505 nan 8.310 nan 0.000 0.478 184 F N -0.875 119.059 119.950 -0.026 0.000 2.629 184 F HA 0.921 5.446 4.527 -0.003 0.000 0.316 184 F C -1.207 174.559 175.800 -0.057 0.000 1.081 184 F CA -1.042 56.954 58.000 -0.007 0.000 0.954 184 F CB 1.660 40.722 39.000 0.104 0.000 1.337 184 F HN 0.948 nan 8.300 nan 0.000 0.474 185 K N 1.098 121.507 120.400 0.015 0.000 2.523 185 K HA 0.769 5.086 4.320 -0.006 0.000 0.257 185 K C -2.374 174.222 176.600 -0.007 0.000 0.932 185 K CA -0.996 55.206 56.287 -0.141 0.000 0.812 185 K CB 2.454 34.809 32.500 -0.242 0.000 1.326 185 K HN 0.611 nan 8.250 nan 0.000 0.433 186 V N 2.634 122.443 119.914 -0.175 0.000 2.513 186 V HA 0.539 4.655 4.120 -0.006 0.000 0.299 186 V C -1.134 174.714 176.094 -0.410 0.000 1.035 186 V CA -0.637 61.604 62.300 -0.099 0.000 0.889 186 V CB 0.758 32.614 31.823 0.055 0.000 0.988 186 V HN 0.647 nan 8.190 nan 0.000 0.440 187 F N 2.485 122.448 119.950 0.021 0.000 2.507 187 F HA 0.499 5.023 4.527 -0.006 0.000 0.325 187 F C 0.245 176.052 175.800 0.012 0.000 1.116 187 F CA -0.766 57.250 58.000 0.025 0.000 0.930 187 F CB 1.847 40.871 39.000 0.040 0.000 1.146 187 F HN 0.295 nan 8.300 nan 0.000 0.447 188 K N 5.422 125.936 120.400 0.190 0.000 2.312 188 K HA 0.519 4.836 4.320 -0.006 0.000 0.287 188 K C -0.665 176.023 176.600 0.147 0.000 1.062 188 K CA -0.264 56.100 56.287 0.129 0.000 0.934 188 K CB 0.426 32.979 32.500 0.088 0.000 1.027 188 K HN 0.754 nan 8.250 nan 0.000 0.478 189 I N 0.366 121.009 120.570 0.123 0.000 2.863 189 I HA 0.426 4.593 4.170 -0.006 0.000 0.311 189 I C -0.429 175.744 176.117 0.095 0.000 1.026 189 I CA -1.135 60.239 61.300 0.123 0.000 1.077 189 I CB 1.557 39.648 38.000 0.152 0.000 1.262 189 I HN 0.416 nan 8.210 nan 0.000 0.461 190 K N 4.298 124.747 120.400 0.081 0.000 2.339 190 K HA 0.374 4.691 4.320 -0.006 0.000 0.286 190 K C -2.436 174.200 176.600 0.060 0.000 1.050 190 K CA -1.376 54.947 56.287 0.060 0.000 0.956 190 K CB 0.662 33.189 32.500 0.045 0.000 0.990 190 K HN 0.492 nan 8.250 nan 0.000 0.475 191 P HA 0.144 nan 4.420 nan 0.000 0.282 191 P C -0.833 176.486 177.300 0.031 0.000 1.262 191 P CA -0.227 62.902 63.100 0.048 0.000 0.773 191 P CB 0.951 32.683 31.700 0.053 0.000 0.879 192 E N 2.705 122.916 120.200 0.018 0.000 2.374 192 E HA 0.082 4.429 4.350 -0.006 0.000 0.260 192 E C 0.882 177.484 176.600 0.003 0.000 1.101 192 E CA -0.339 56.061 56.400 0.001 0.000 0.907 192 E CB 0.949 30.636 29.700 -0.022 0.000 1.014 192 E HN 0.294 nan 8.360 nan 0.000 0.427 193 K N 0.904 121.299 120.400 -0.008 0.000 2.007 193 K HA -0.035 4.281 4.320 -0.006 0.000 0.206 193 K C 0.616 177.212 176.600 -0.008 0.000 1.047 193 K CA 1.107 57.393 56.287 -0.002 0.000 0.937 193 K CB 0.050 32.544 32.500 -0.010 0.000 0.718 193 K HN 0.253 nan 8.250 nan 0.000 0.438 194 R N 0.980 121.441 120.500 -0.065 0.000 2.357 194 R HA 0.059 4.396 4.340 -0.006 0.000 0.296 194 R C 1.051 177.263 176.300 -0.146 0.000 1.052 194 R CA -0.337 55.676 56.100 -0.145 0.000 0.988 194 R CB 0.432 30.572 30.300 -0.267 0.000 1.025 194 R HN 0.395 nan 8.270 nan 0.000 0.469 195 W N 3.169 124.418 121.300 -0.085 0.000 2.350 195 W HA -0.229 4.427 4.660 -0.006 0.000 0.289 195 W C 0.464 176.865 176.519 -0.197 0.000 1.215 195 W CA 0.737 58.007 57.345 -0.124 0.000 1.236 195 W CB -0.385 29.018 29.460 -0.096 0.000 1.130 195 W HN 0.573 nan 8.180 nan 0.000 0.541 196 Q N 1.198 120.350 119.800 -1.080 0.000 2.096 196 Q HA -0.179 4.157 4.340 -0.006 0.000 0.204 196 Q C 1.850 177.563 176.000 -0.478 0.000 0.982 196 Q CA 2.522 57.653 55.803 -1.119 0.000 0.850 196 Q CB -0.517 27.489 28.738 -1.220 0.000 0.901 196 Q HN 0.213 nan 8.270 nan 0.000 0.422 197 D N -0.242 119.965 120.400 -0.322 0.000 2.162 197 D HA -0.041 4.595 4.640 -0.006 0.000 0.203 197 D C 1.846 178.075 176.300 -0.118 0.000 0.967 197 D CA 0.639 54.541 54.000 -0.163 0.000 0.840 197 D CB -0.008 40.722 40.800 -0.118 0.000 0.972 197 D HN 0.247 nan 8.370 nan 0.000 0.482 198 I N 0.646 121.152 120.570 -0.107 0.000 2.118 198 I HA -0.298 3.869 4.170 -0.006 0.000 0.241 198 I C 2.572 178.592 176.117 -0.161 0.000 1.070 198 I CA 0.995 62.239 61.300 -0.094 0.000 1.327 198 I CB -0.281 37.689 38.000 -0.050 0.000 1.034 198 I HN -0.056 nan 8.210 nan 0.000 0.405 199 S N 0.447 116.068 115.700 -0.131 0.000 2.359 199 S HA -0.184 4.282 4.470 -0.006 0.000 0.224 199 S C 2.092 176.599 174.600 -0.155 0.000 1.035 199 S CA 1.525 59.642 58.200 -0.138 0.000 1.018 199 S CB -0.127 63.064 63.200 -0.015 0.000 0.876 199 S HN 0.281 nan 8.310 nan 0.000 0.448 200 M N 0.029 119.562 119.600 -0.111 0.000 2.236 200 M HA 0.055 4.531 4.480 -0.006 0.000 0.266 200 M C 2.117 178.400 176.300 -0.027 0.000 1.070 200 M CA 0.881 56.159 55.300 -0.037 0.000 1.137 200 M CB -0.306 32.300 32.600 0.010 0.000 1.378 200 M HN 0.309 nan 8.290 nan 0.000 0.426 201 M N 0.031 119.586 119.600 -0.075 0.000 2.446 201 M HA -0.137 4.340 4.480 -0.006 0.000 0.263 201 M C 1.904 178.006 176.300 -0.330 0.000 1.066 201 M CA 1.449 56.658 55.300 -0.151 0.000 1.087 201 M CB -0.950 31.590 32.600 -0.101 0.000 1.406 201 M HN 0.264 nan 8.290 nan 0.000 0.459 202 R N -0.491 119.741 120.500 -0.446 0.000 2.103 202 R HA -0.182 4.154 4.340 -0.006 0.000 0.242 202 R C 2.102 178.185 176.300 -0.361 0.000 1.142 202 R CA 1.310 56.972 56.100 -0.730 0.000 0.960 202 R CB -0.280 29.428 30.300 -0.987 0.000 0.858 202 R HN 0.325 nan 8.270 nan 0.000 0.439 203 M N 0.683 120.126 119.600 -0.262 0.000 2.108 203 M HA -0.181 4.295 4.480 -0.006 0.000 0.261 203 M C 2.168 178.261 176.300 -0.345 0.000 1.066 203 M CA 1.613 56.797 55.300 -0.193 0.000 1.107 203 M CB -0.784 31.769 32.600 -0.078 0.000 1.356 203 M HN 0.090 nan 8.290 nan 0.000 0.406 204 K N -0.101 119.856 120.400 -0.739 0.000 2.002 204 K HA -0.124 4.192 4.320 -0.006 0.000 0.209 204 K C 1.876 178.251 176.600 -0.374 0.000 1.048 204 K CA 1.937 57.702 56.287 -0.870 0.000 0.930 204 K CB -0.025 31.634 32.500 -1.402 0.000 0.714 204 K HN 0.238 nan 8.250 nan 0.000 0.438 205 T N 1.552 115.970 114.554 -0.228 0.000 2.746 205 T HA -0.115 4.232 4.350 -0.006 0.000 0.267 205 T C 1.870 176.644 174.700 0.124 0.000 1.039 205 T CA 1.583 63.700 62.100 0.029 0.000 1.142 205 T CB -0.195 68.809 68.868 0.226 0.000 0.866 205 T HN 0.188 nan 8.240 nan 0.000 0.444 206 I N 1.286 121.905 120.570 0.081 0.000 2.179 206 I HA -0.118 4.048 4.170 -0.006 0.000 0.242 206 I C 2.907 178.992 176.117 -0.053 0.000 1.088 206 I CA 1.346 62.671 61.300 0.041 0.000 1.357 206 I CB -0.757 37.280 38.000 0.060 0.000 1.051 206 I HN 0.314 nan 8.210 nan 0.000 0.409 207 G N 0.231 108.977 108.800 -0.091 0.000 2.446 207 G HA2 -0.249 3.708 3.960 -0.006 0.000 0.217 207 G HA3 -0.249 3.708 3.960 -0.006 0.000 0.217 207 G C 1.523 176.338 174.900 -0.141 0.000 1.168 207 G CA 0.770 45.797 45.100 -0.120 0.000 0.771 207 G HN 0.415 nan 8.290 nan 0.000 0.551 208 E N -0.296 119.814 120.200 -0.149 0.000 2.051 208 E HA -0.133 4.213 4.350 -0.006 0.000 0.192 208 E C 2.287 178.717 176.600 -0.283 0.000 0.991 208 E CA 0.947 57.226 56.400 -0.203 0.000 0.799 208 E CB -0.219 29.345 29.700 -0.226 0.000 0.748 208 E HN 0.534 nan 8.360 nan 0.000 0.449 209 H N 0.120 119.017 119.070 -0.289 0.000 2.423 209 H HA -0.051 4.501 4.556 -0.006 0.000 0.297 209 H C 2.297 177.245 175.328 -0.634 0.000 1.075 209 H CA 0.947 56.710 56.048 -0.474 0.000 1.342 209 H CB 0.031 29.461 29.762 -0.554 0.000 1.395 209 H HN 0.188 nan 8.280 nan 0.000 0.530 210 I N 0.245 120.617 120.570 -0.330 0.000 2.179 210 I HA -0.253 3.913 4.170 -0.006 0.000 0.242 210 I C 2.530 178.471 176.117 -0.294 0.000 1.088 210 I CA 0.881 61.985 61.300 -0.326 0.000 1.357 210 I CB -0.246 37.622 38.000 -0.220 0.000 1.051 210 I HN 0.000 nan 8.210 nan 0.000 0.409 211 V N 1.022 120.804 119.914 -0.220 0.000 2.261 211 V HA -0.311 3.805 4.120 -0.006 0.000 0.246 211 V C 2.715 178.736 176.094 -0.121 0.000 1.047 211 V CA 2.097 64.299 62.300 -0.163 0.000 1.015 211 V CB -1.125 30.627 31.823 -0.118 0.000 0.642 211 V HN 0.507 nan 8.190 nan 0.000 0.446 212 A N 0.246 122.993 122.820 -0.122 0.000 1.877 212 A HA -0.230 4.086 4.320 -0.006 0.000 0.216 212 A C 1.964 179.641 177.584 0.155 0.000 1.186 212 A CA 2.741 54.779 52.037 0.002 0.000 0.620 212 A CB -0.446 18.544 19.000 -0.015 0.000 0.822 212 A HN 0.985 nan 8.150 nan 0.000 0.443 213 H N -5.256 113.811 119.070 -0.006 0.000 3.049 213 H HA 0.323 4.875 4.556 -0.006 0.000 0.212 213 H C 1.479 176.815 175.328 0.014 0.000 0.894 213 H CA 0.149 56.253 56.048 0.092 0.000 0.968 213 H CB -0.354 29.485 29.762 0.128 0.000 1.271 213 H HN 0.192 nan 8.280 nan 0.000 0.531 214 I N 2.363 122.591 120.570 -0.570 0.000 2.264 214 I HA -0.271 3.895 4.170 -0.006 0.000 0.248 214 I C 2.500 178.497 176.117 -0.200 0.000 1.111 214 I CA 2.081 63.154 61.300 -0.378 0.000 1.382 214 I CB -0.403 37.245 38.000 -0.586 0.000 1.060 214 I HN 0.498 nan 8.210 nan 0.000 0.418 215 Q N 0.364 119.978 119.800 -0.310 0.000 2.297 215 Q HA -0.219 4.118 4.340 -0.006 0.000 0.208 215 Q C 1.516 177.329 176.000 -0.312 0.000 0.981 215 Q CA 1.546 57.144 55.803 -0.341 0.000 0.876 215 Q CB -0.409 28.057 28.738 -0.453 0.000 0.921 215 Q HN 0.588 nan 8.270 nan 0.000 0.446 216 H N -0.180 118.884 119.070 -0.011 0.000 2.539 216 H HA 0.217 4.771 4.556 -0.004 0.000 0.269 216 H C 0.609 175.962 175.328 0.043 0.000 0.980 216 H CA 0.688 56.746 56.048 0.017 0.000 1.152 216 H CB 0.629 30.411 29.762 0.034 0.000 1.407 216 H HN 0.560 nan 8.280 nan 0.000 0.564 217 E N 0.413 120.698 120.200 0.141 0.000 2.421 217 E HA 0.107 4.454 4.350 -0.006 0.000 0.209 217 E C 0.348 177.018 176.600 0.117 0.000 0.871 217 E CA 0.098 56.596 56.400 0.164 0.000 1.064 217 E CB 1.480 31.346 29.700 0.277 0.000 1.075 217 E HN 0.121 nan 8.360 nan 0.000 0.513 218 V N -1.979 117.980 119.914 0.076 0.000 3.078 218 V HA 0.368 4.484 4.120 -0.006 0.000 0.311 218 V C -0.380 175.682 176.094 -0.053 0.000 1.138 218 V CA -0.830 61.502 62.300 0.053 0.000 1.007 218 V CB 2.266 34.166 31.823 0.128 0.000 1.045 218 V HN -0.135 nan 8.190 nan 0.000 0.432 219 D N 0.759 121.096 120.400 -0.104 0.000 2.324 219 D HA 0.241 4.877 4.640 -0.006 0.000 0.212 219 D C -0.308 175.551 176.300 -0.735 0.000 0.984 219 D CA 1.488 55.260 54.000 -0.381 0.000 0.885 219 D CB 0.596 41.185 40.800 -0.353 0.000 0.996 219 D HN 0.521 nan 8.370 nan 0.000 0.505 220 F N 0.213 120.144 119.950 -0.033 0.000 2.588 220 F HA 0.453 4.977 4.527 -0.006 0.000 0.310 220 F C -0.560 175.241 175.800 0.003 0.000 1.082 220 F CA -1.171 56.795 58.000 -0.055 0.000 0.929 220 F CB 2.159 41.099 39.000 -0.099 0.000 1.254 220 F HN -0.326 nan 8.300 nan 0.000 0.455 221 L N 2.109 123.410 121.223 0.130 0.000 2.408 221 L HA 0.702 5.039 4.340 -0.006 0.000 0.268 221 L C -1.873 174.976 176.870 -0.034 0.000 0.986 221 L CA -0.449 54.460 54.840 0.116 0.000 0.820 221 L CB 1.522 43.599 42.059 0.031 0.000 1.303 221 L HN 0.478 nan 8.230 nan 0.000 0.411 222 F N 2.763 122.801 119.950 0.147 0.000 2.480 222 F HA 0.582 5.106 4.527 -0.006 0.000 0.329 222 F C -0.285 175.437 175.800 -0.130 0.000 1.091 222 F CA -0.240 57.775 58.000 0.025 0.000 0.972 222 F CB 1.741 40.826 39.000 0.143 0.000 1.150 222 F HN 0.385 nan 8.300 nan 0.000 0.467 223 C N 4.705 123.866 119.300 -0.231 0.000 2.301 223 C HA 0.719 5.175 4.460 -0.006 0.000 0.323 223 C C -0.206 174.598 174.990 -0.311 0.000 1.265 223 C CA -1.056 57.731 59.018 -0.385 0.000 1.503 223 C CB -0.148 27.098 27.740 -0.823 0.000 2.195 223 C HN 0.686 nan 8.230 nan 0.000 0.477 224 M N 1.900 121.429 119.600 -0.119 0.000 2.530 224 M HA 0.344 4.820 4.480 -0.006 0.000 0.307 224 M C -0.931 175.265 176.300 -0.173 0.000 1.161 224 M CA -0.417 54.820 55.300 -0.105 0.000 0.903 224 M CB 1.803 34.404 32.600 0.001 0.000 1.711 224 M HN 0.555 nan 8.290 nan 0.000 0.451 225 D N 1.085 121.378 120.400 -0.178 0.000 2.400 225 D HA 0.018 4.654 4.640 -0.006 0.000 0.238 225 D C 0.648 176.738 176.300 -0.349 0.000 1.157 225 D CA 0.061 53.936 54.000 -0.209 0.000 0.889 225 D CB 1.491 42.169 40.800 -0.204 0.000 1.199 225 D HN 0.315 nan 8.370 nan 0.000 0.436 226 V N 1.461 121.196 119.914 -0.298 0.000 2.788 226 V HA -0.112 4.004 4.120 -0.006 0.000 0.251 226 V C 0.607 176.611 176.094 -0.149 0.000 1.068 226 V CA 1.016 63.107 62.300 -0.348 0.000 1.090 226 V CB -0.242 31.517 31.823 -0.106 0.000 0.710 226 V HN 0.574 nan 8.190 nan 0.000 0.467 227 D N 1.849 122.088 120.400 -0.269 0.000 2.982 227 D HA 0.055 4.692 4.640 -0.006 0.000 0.238 227 D C 0.183 176.325 176.300 -0.264 0.000 1.168 227 D CA -0.046 53.575 54.000 -0.632 0.000 0.947 227 D CB -0.388 39.907 40.800 -0.841 0.000 1.147 227 D HN 0.776 nan 8.370 nan 0.000 0.450 228 Q N -1.932 117.854 119.800 -0.023 0.000 2.575 228 Q HA 0.594 4.931 4.340 -0.006 0.000 0.290 228 Q C -1.746 174.357 176.000 0.172 0.000 0.963 228 Q CA -1.326 54.521 55.803 0.073 0.000 0.783 228 Q CB 2.121 30.857 28.738 -0.004 0.000 1.467 228 Q HN 0.000 nan 8.270 nan 0.000 0.402 229 V N 1.289 121.258 119.914 0.092 0.000 2.623 229 V HA 0.549 4.666 4.120 -0.006 0.000 0.304 229 V C -1.540 174.567 176.094 0.023 0.000 1.054 229 V CA -0.618 61.737 62.300 0.092 0.000 0.882 229 V CB 1.354 33.280 31.823 0.171 0.000 1.002 229 V HN 0.722 nan 8.190 nan 0.000 0.424 230 F N 5.536 125.481 119.950 -0.008 0.000 2.578 230 F HA 0.326 4.849 4.527 -0.005 0.000 0.376 230 F C 1.524 177.372 175.800 0.080 0.000 1.085 230 F CA 0.437 58.466 58.000 0.048 0.000 1.260 230 F CB 1.017 40.071 39.000 0.090 0.000 1.095 230 F HN 0.550 nan 8.300 nan 0.000 0.573 231 Q N 0.766 120.612 119.800 0.077 0.000 2.369 231 Q HA 0.169 4.506 4.340 -0.006 0.000 0.254 231 Q C -0.134 175.640 176.000 -0.377 0.000 0.858 231 Q CA 0.454 56.237 55.803 -0.034 0.000 0.961 231 Q CB 1.036 29.824 28.738 0.083 0.000 1.119 231 Q HN 0.656 nan 8.270 nan 0.000 0.538 232 D N -0.417 119.670 120.400 -0.522 0.000 2.692 232 D HA 0.158 4.795 4.640 -0.006 0.000 0.303 232 D C -0.918 175.240 176.300 -0.237 0.000 1.278 232 D CA -0.495 53.204 54.000 -0.502 0.000 0.852 232 D CB 1.451 42.155 40.800 -0.159 0.000 1.375 232 D HN -0.319 nan 8.370 nan 0.000 0.453 233 K N 0.977 121.382 120.400 0.009 0.000 2.472 233 K HA 0.077 4.393 4.320 -0.006 0.000 0.280 233 K C -0.292 176.422 176.600 0.191 0.000 1.028 233 K CA 0.324 56.712 56.287 0.168 0.000 1.045 233 K CB -0.169 32.424 32.500 0.156 0.000 0.902 233 K HN 0.310 nan 8.250 nan 0.000 0.478 234 F N 2.560 122.595 119.950 0.141 0.000 2.451 234 F HA 0.336 4.859 4.527 -0.006 0.000 0.367 234 F C 0.541 176.315 175.800 -0.044 0.000 1.100 234 F CA -0.430 57.684 58.000 0.189 0.000 1.171 234 F CB 0.672 39.963 39.000 0.486 0.000 1.405 234 F HN 0.580 nan 8.300 nan 0.000 0.482 235 G N 1.640 110.427 108.800 -0.022 0.000 2.990 235 G HA2 0.319 4.275 3.960 -0.006 0.000 0.208 235 G HA3 0.319 4.275 3.960 -0.006 0.000 0.208 235 G C 0.738 175.476 174.900 -0.270 0.000 1.334 235 G CA -0.079 44.941 45.100 -0.134 0.000 1.024 235 G HN 0.469 nan 8.290 nan 0.000 0.574 236 V N -0.503 119.244 119.914 -0.278 0.000 3.078 236 V HA -0.036 4.081 4.120 -0.006 0.000 0.265 236 V C 2.251 178.102 176.094 -0.405 0.000 1.122 236 V CA 2.175 64.228 62.300 -0.412 0.000 1.141 236 V CB -0.622 30.985 31.823 -0.360 0.000 0.735 236 V HN 0.722 nan 8.190 nan 0.000 0.498 237 E N 2.821 122.799 120.200 -0.371 0.000 2.333 237 E HA -0.232 4.114 4.350 -0.006 0.000 0.198 237 E C 1.890 178.182 176.600 -0.513 0.000 1.007 237 E CA 1.882 57.999 56.400 -0.471 0.000 0.845 237 E CB -0.903 28.549 29.700 -0.413 0.000 0.766 237 E HN 0.803 nan 8.360 nan 0.000 0.507 238 T N -1.101 113.171 114.554 -0.471 0.000 3.100 238 T HA 0.204 4.550 4.350 -0.006 0.000 0.253 238 T C 1.161 175.765 174.700 -0.160 0.000 1.118 238 T CA -0.296 61.579 62.100 -0.375 0.000 1.058 238 T CB -0.267 68.332 68.868 -0.448 0.000 0.953 238 T HN 0.017 nan 8.240 nan 0.000 0.515 239 L N 1.653 122.651 121.223 -0.376 0.000 2.397 239 L HA 0.641 4.977 4.340 -0.006 0.000 0.271 239 L C 0.943 177.509 176.870 -0.507 0.000 1.148 239 L CA -0.081 54.393 54.840 -0.609 0.000 0.825 239 L CB 0.736 42.054 42.059 -1.235 0.000 1.117 239 L HN 0.477 nan 8.230 nan 0.000 0.456 240 G N 1.263 109.829 108.800 -0.389 0.000 2.488 240 G HA2 0.176 4.133 3.960 -0.006 0.000 0.301 240 G HA3 0.176 4.133 3.960 -0.006 0.000 0.301 240 G C -0.104 174.882 174.900 0.143 0.000 1.339 240 G CA -0.399 44.656 45.100 -0.076 0.000 0.803 240 G HN 0.427 nan 8.290 nan 0.000 0.482 241 E N -0.359 119.945 120.200 0.173 0.000 2.031 241 E HA -0.026 4.320 4.350 -0.006 0.000 0.193 241 E C 1.223 177.900 176.600 0.129 0.000 0.994 241 E CA 1.838 58.344 56.400 0.176 0.000 0.800 241 E CB -0.130 29.654 29.700 0.140 0.000 0.752 241 E HN 0.581 nan 8.360 nan 0.000 0.447 242 S N -0.203 115.560 115.700 0.105 0.000 2.614 242 S HA 0.547 5.014 4.470 -0.006 0.000 0.288 242 S C -0.559 174.055 174.600 0.024 0.000 1.137 242 S CA -0.955 57.319 58.200 0.123 0.000 0.992 242 S CB 2.154 65.495 63.200 0.236 0.000 1.026 242 S HN -0.099 nan 8.310 nan 0.000 0.486 243 V N 2.050 121.962 119.914 -0.002 0.000 2.487 243 V HA 0.885 5.001 4.120 -0.006 0.000 0.298 243 V C 0.208 176.256 176.094 -0.075 0.000 1.028 243 V CA -0.465 61.793 62.300 -0.070 0.000 0.860 243 V CB 1.272 33.060 31.823 -0.059 0.000 0.991 243 V HN 1.237 nan 8.190 nan 0.000 0.427 244 A N 3.744 126.395 122.820 -0.283 0.000 2.354 244 A HA 0.909 5.226 4.320 -0.006 0.000 0.321 244 A C -0.812 176.763 177.584 -0.015 0.000 1.125 244 A CA -0.711 51.113 52.037 -0.355 0.000 0.799 244 A CB 1.915 20.159 19.000 -1.260 0.000 1.293 244 A HN 0.741 nan 8.150 nan 0.000 0.452 245 Q N 0.909 120.818 119.800 0.181 0.000 2.331 245 Q HA 0.599 4.936 4.340 -0.006 0.000 0.267 245 Q C -1.570 174.625 176.000 0.326 0.000 1.006 245 Q CA -0.214 55.734 55.803 0.242 0.000 0.818 245 Q CB 1.113 30.033 28.738 0.303 0.000 1.276 245 Q HN 0.639 nan 8.270 nan 0.000 0.450 246 L N 3.622 124.973 121.223 0.214 0.000 2.418 246 L HA 0.215 4.551 4.340 -0.006 0.000 0.274 246 L C 0.561 177.615 176.870 0.307 0.000 1.135 246 L CA -0.280 54.692 54.840 0.220 0.000 0.870 246 L CB 0.791 42.919 42.059 0.114 0.000 1.154 246 L HN 0.574 nan 8.230 nan 0.000 0.462 247 Q N 2.126 122.138 119.800 0.352 0.000 2.289 247 Q HA 0.049 4.386 4.340 -0.006 0.000 0.273 247 Q C 0.810 177.057 176.000 0.411 0.000 1.029 247 Q CA 0.242 56.270 55.803 0.375 0.000 0.896 247 Q CB 1.666 30.668 28.738 0.440 0.000 1.182 247 Q HN 0.833 nan 8.270 nan 0.000 0.385 248 A N 4.216 127.215 122.820 0.299 0.000 1.978 248 A HA -0.185 4.132 4.320 -0.006 0.000 0.220 248 A C 1.246 178.810 177.584 -0.034 0.000 1.170 248 A CA 1.194 53.256 52.037 0.041 0.000 0.636 248 A CB -0.509 18.157 19.000 -0.556 0.000 0.810 248 A HN 0.900 nan 8.150 nan 0.000 0.448 249 W N -2.730 118.498 121.300 -0.120 0.000 2.905 249 W HA 0.145 4.801 4.660 -0.006 0.000 0.251 249 W C 1.047 177.254 176.519 -0.520 0.000 1.305 249 W CA 0.015 57.107 57.345 -0.422 0.000 1.465 249 W CB -0.165 28.901 29.460 -0.658 0.000 1.122 249 W HN 0.521 nan 8.180 nan 0.000 0.659 250 W N -1.956 119.536 121.300 0.320 0.000 2.534 250 W HA 0.146 4.802 4.660 -0.006 0.000 0.339 250 W C 1.708 178.416 176.519 0.316 0.000 0.961 250 W CA -0.671 56.828 57.345 0.257 0.000 1.545 250 W CB -0.963 28.565 29.460 0.113 0.000 1.104 250 W HN -0.011 nan 8.180 nan 0.000 0.538 251 Y N 0.297 120.841 120.300 0.407 0.000 2.403 251 Y HA 0.032 4.579 4.550 -0.006 0.000 0.291 251 Y C 1.621 177.778 175.900 0.427 0.000 1.143 251 Y CA 1.376 59.724 58.100 0.414 0.000 1.257 251 Y CB -0.402 38.278 38.460 0.366 0.000 0.984 251 Y HN -0.176 nan 8.280 nan 0.000 0.550 252 K N 0.800 121.066 120.400 -0.224 0.000 2.353 252 K HA 0.381 4.697 4.320 -0.006 0.000 0.195 252 K C 0.710 177.348 176.600 0.063 0.000 1.031 252 K CA 0.327 56.511 56.287 -0.171 0.000 1.079 252 K CB 0.388 32.640 32.500 -0.413 0.000 0.857 252 K HN 0.328 nan 8.250 nan 0.000 0.535 253 A N 1.752 124.716 122.820 0.240 0.000 2.332 253 A HA 0.122 4.439 4.320 -0.006 0.000 0.258 253 A C -0.280 177.367 177.584 0.105 0.000 1.087 253 A CA -0.285 51.909 52.037 0.262 0.000 0.802 253 A CB 0.313 19.647 19.000 0.558 0.000 1.042 253 A HN 0.055 nan 8.150 nan 0.000 0.489 254 D N 1.234 121.573 120.400 -0.101 0.000 2.304 254 D HA 0.270 4.906 4.640 -0.006 0.000 0.247 254 D C -1.636 174.153 176.300 -0.851 0.000 1.089 254 D CA -1.309 52.508 54.000 -0.306 0.000 0.910 254 D CB 0.861 41.560 40.800 -0.168 0.000 1.199 254 D HN 0.155 nan 8.370 nan 0.000 0.426 255 P HA -0.147 nan 4.420 nan 0.000 0.217 255 P C 0.752 177.621 177.300 -0.717 0.000 1.151 255 P CA 1.103 63.464 63.100 -1.232 0.000 0.849 255 P CB 0.303 31.791 31.700 -0.352 0.000 0.787 256 N N -1.014 117.502 118.700 -0.308 0.000 2.550 256 N HA -0.085 4.652 4.740 -0.006 0.000 0.186 256 N C 0.892 176.407 175.510 0.008 0.000 1.110 256 N CA 0.890 53.951 53.050 0.018 0.000 0.912 256 N CB -0.540 38.009 38.487 0.104 0.000 0.968 256 N HN 0.218 nan 8.380 nan 0.000 0.448 257 D N -0.568 119.714 120.400 -0.196 0.000 2.354 257 D HA 0.056 4.693 4.640 -0.006 0.000 0.209 257 D C 0.201 176.378 176.300 -0.204 0.000 1.015 257 D CA -0.059 53.904 54.000 -0.062 0.000 0.867 257 D CB 0.202 41.059 40.800 0.094 0.000 0.933 257 D HN 0.209 nan 8.370 nan 0.000 0.520 258 F N 1.645 121.298 119.950 -0.495 0.000 2.563 258 F HA -0.018 4.506 4.527 -0.006 0.000 0.363 258 F C 1.795 177.023 175.800 -0.954 0.000 1.123 258 F CA -0.242 57.136 58.000 -1.036 0.000 1.307 258 F CB 0.643 38.888 39.000 -1.258 0.000 1.115 258 F HN -0.196 nan 8.300 nan 0.000 0.592 259 T N 0.919 114.830 114.554 -1.072 0.000 3.792 259 T HA 0.113 4.460 4.350 -0.006 0.000 0.233 259 T C -0.063 174.607 174.700 -0.050 0.000 0.860 259 T CA -0.277 61.520 62.100 -0.504 0.000 0.915 259 T CB -1.392 67.202 68.868 -0.456 0.000 1.216 259 T HN 0.356 nan 8.240 nan 0.000 0.664 260 Y N 0.957 121.251 120.300 -0.010 0.000 2.550 260 Y HA 0.147 4.694 4.550 -0.006 0.000 0.343 260 Y C 1.170 177.085 175.900 0.025 0.000 1.245 260 Y CA -1.204 56.949 58.100 0.088 0.000 1.462 260 Y CB 0.467 38.921 38.460 -0.011 0.000 1.340 260 Y HN 0.268 nan 8.280 nan 0.000 0.604 261 E N 2.188 122.501 120.200 0.189 0.000 2.351 261 E HA -0.019 4.328 4.350 -0.006 0.000 0.266 261 E C -0.019 176.641 176.600 0.100 0.000 1.031 261 E CA 0.087 56.536 56.400 0.081 0.000 0.911 261 E CB 0.471 30.167 29.700 -0.007 0.000 0.986 261 E HN 0.391 nan 8.360 nan 0.000 0.446 262 R N 3.855 124.422 120.500 0.113 0.000 2.397 262 R HA 0.185 4.521 4.340 -0.006 0.000 0.241 262 R C -0.096 176.358 176.300 0.256 0.000 0.914 262 R CA -0.039 56.164 56.100 0.172 0.000 1.071 262 R CB 0.145 30.480 30.300 0.058 0.000 1.116 262 R HN 0.390 nan 8.270 nan 0.000 0.524 263 R N 2.058 122.624 120.500 0.110 0.000 2.216 263 R HA 0.095 4.431 4.340 -0.006 0.000 0.332 263 R C 1.276 177.373 176.300 -0.338 0.000 1.056 263 R CA -0.095 55.953 56.100 -0.087 0.000 0.901 263 R CB 0.819 31.079 30.300 -0.066 0.000 1.039 263 R HN 0.107 nan 8.270 nan 0.000 0.456 264 K N 1.744 121.670 120.400 -0.790 0.000 2.360 264 K HA -0.193 4.123 4.320 -0.006 0.000 0.201 264 K C 0.353 176.696 176.600 -0.428 0.000 1.046 264 K CA 1.476 57.084 56.287 -1.131 0.000 0.940 264 K CB 0.184 32.134 32.500 -0.916 0.000 0.748 264 K HN 0.414 nan 8.250 nan 0.000 0.465 265 E N 1.311 121.357 120.200 -0.256 0.000 2.347 265 E HA -0.005 4.341 4.350 -0.006 0.000 0.196 265 E C 0.415 176.963 176.600 -0.086 0.000 1.008 265 E CA 0.381 56.699 56.400 -0.138 0.000 0.852 265 E CB 0.306 29.942 29.700 -0.108 0.000 0.783 265 E HN 0.282 nan 8.360 nan 0.000 0.505 266 S N -0.567 115.088 115.700 -0.074 0.000 2.554 266 S HA 0.462 4.929 4.470 -0.006 0.000 0.278 266 S C 1.153 175.766 174.600 0.022 0.000 1.242 266 S CA -0.093 58.093 58.200 -0.024 0.000 1.051 266 S CB 1.347 64.521 63.200 -0.043 0.000 0.986 266 S HN 0.181 nan 8.310 nan 0.000 0.502 267 A N 4.034 126.884 122.820 0.051 0.000 2.070 267 A HA 0.139 4.456 4.320 -0.006 0.000 0.220 267 A C 2.029 179.649 177.584 0.060 0.000 1.159 267 A CA 1.595 53.678 52.037 0.078 0.000 0.656 267 A CB -0.943 18.124 19.000 0.111 0.000 0.800 267 A HN 1.197 nan 8.150 nan 0.000 0.453 268 A N -1.801 120.986 122.820 -0.056 0.000 2.238 268 A HA 0.244 4.560 4.320 -0.006 0.000 0.208 268 A C 0.731 178.261 177.584 -0.089 0.000 1.177 268 A CA -0.289 51.631 52.037 -0.195 0.000 0.804 268 A CB -0.579 18.059 19.000 -0.603 0.000 0.823 268 A HN 0.530 nan 8.150 nan 0.000 0.482 269 Y N 0.885 121.103 120.300 -0.136 0.000 2.805 269 Y HA 0.254 4.801 4.550 -0.006 0.000 0.331 269 Y C -0.274 175.538 175.900 -0.146 0.000 1.241 269 Y CA -0.144 57.884 58.100 -0.121 0.000 1.546 269 Y CB -0.105 38.304 38.460 -0.085 0.000 1.248 269 Y HN 0.217 nan 8.280 nan 0.000 0.559 270 I N 9.604 129.766 120.570 -0.680 0.000 2.447 270 I HA 0.315 4.482 4.170 -0.006 0.000 0.287 270 I C -2.356 173.198 176.117 -0.938 0.000 1.023 270 I CA -2.312 58.525 61.300 -0.772 0.000 1.083 270 I CB 1.912 39.498 38.000 -0.691 0.000 1.245 270 I HN 0.516 nan 8.210 nan 0.000 0.434 271 P HA 0.146 nan 4.420 nan 0.000 0.272 271 P C -0.577 176.578 177.300 -0.242 0.000 1.223 271 P CA -0.165 62.635 63.100 -0.501 0.000 0.784 271 P CB 0.349 31.919 31.700 -0.218 0.000 0.923 272 F N 0.879 120.831 119.950 0.002 0.000 2.602 272 F HA 0.270 4.794 4.527 -0.006 0.000 0.367 272 F C 2.022 177.826 175.800 0.006 0.000 1.126 272 F CA 1.860 59.873 58.000 0.022 0.000 1.321 272 F CB -0.397 38.621 39.000 0.029 0.000 1.094 272 F HN 0.669 nan 8.300 nan 0.000 0.594 273 G N 1.238 110.150 108.800 0.187 0.000 2.175 273 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.244 273 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.244 273 G C -0.181 174.753 174.900 0.057 0.000 0.982 273 G CA -0.145 45.013 45.100 0.096 0.000 0.641 273 G HN 0.602 nan 8.290 nan 0.000 0.527 274 E N -0.748 119.483 120.200 0.051 0.000 2.336 274 E HA 0.620 4.966 4.350 -0.006 0.000 0.267 274 E C 0.165 176.844 176.600 0.132 0.000 0.906 274 E CA -0.333 56.089 56.400 0.037 0.000 0.781 274 E CB 2.249 31.921 29.700 -0.046 0.000 1.261 274 E HN 1.526 nan 8.360 nan 0.000 0.436 275 G N 1.505 110.391 108.800 0.143 0.000 2.697 275 G HA2 -0.097 3.860 3.960 -0.006 0.000 0.684 275 G HA3 -0.097 3.860 3.960 -0.006 0.000 0.684 275 G C -0.594 174.464 174.900 0.263 0.000 1.274 275 G CA -0.611 44.679 45.100 0.315 0.000 0.806 275 G HN 0.538 nan 8.290 nan 0.000 0.644 276 D N -0.144 120.430 120.400 0.290 0.000 2.566 276 D HA 0.278 4.915 4.640 -0.006 0.000 0.253 276 D C 0.619 176.766 176.300 -0.255 0.000 0.992 276 D CA 1.219 55.260 54.000 0.068 0.000 0.940 276 D CB 0.413 41.458 40.800 0.408 0.000 1.095 276 D HN 0.311 nan 8.370 nan 0.000 0.480 277 F N -1.008 119.112 119.950 0.284 0.000 2.643 277 F HA 0.330 4.854 4.527 -0.006 0.000 0.314 277 F C -0.934 174.549 175.800 -0.528 0.000 1.096 277 F CA -1.329 56.642 58.000 -0.050 0.000 0.953 277 F CB 1.803 40.612 39.000 -0.319 0.000 1.345 277 F HN -0.283 nan 8.300 nan 0.000 0.468 278 Y N 2.052 121.809 120.300 -0.905 0.000 2.434 278 Y HA 0.454 5.001 4.550 -0.006 0.000 0.341 278 Y C -1.145 174.562 175.900 -0.321 0.000 0.965 278 Y CA -0.804 56.787 58.100 -0.849 0.000 1.205 278 Y CB 0.238 37.868 38.460 -1.383 0.000 1.121 278 Y HN 0.404 nan 8.280 nan 0.000 0.507 279 Y N 4.164 124.301 120.300 -0.272 0.000 2.310 279 Y HA 0.209 4.756 4.550 -0.006 0.000 0.326 279 Y C 0.302 176.137 175.900 -0.109 0.000 1.151 279 Y CA -0.555 57.515 58.100 -0.050 0.000 1.195 279 Y CB 0.645 39.199 38.460 0.157 0.000 1.210 279 Y HN 0.548 nan 8.280 nan 0.000 0.483 280 H N 1.462 120.638 119.070 0.175 0.000 2.527 280 H HA 0.378 4.931 4.556 -0.006 0.000 0.321 280 H C 0.231 175.662 175.328 0.172 0.000 1.087 280 H CA -0.253 55.880 56.048 0.143 0.000 1.337 280 H CB 1.428 31.317 29.762 0.212 0.000 1.440 280 H HN 0.980 nan 8.280 nan 0.000 0.490 281 A N 4.070 126.988 122.820 0.164 0.000 2.167 281 A HA 0.017 4.333 4.320 -0.006 0.000 0.214 281 A C 2.122 179.723 177.584 0.028 0.000 1.151 281 A CA 0.923 53.022 52.037 0.103 0.000 0.735 281 A CB -0.325 18.734 19.000 0.098 0.000 0.802 281 A HN 0.788 nan 8.150 nan 0.000 0.467 282 A N -0.474 122.096 122.820 -0.416 0.000 2.119 282 A HA 0.331 4.647 4.320 -0.006 0.000 0.217 282 A C 0.751 178.233 177.584 -0.170 0.000 1.153 282 A CA 0.694 52.465 52.037 -0.445 0.000 0.692 282 A CB -0.242 18.195 19.000 -0.939 0.000 0.799 282 A HN 0.450 nan 8.150 nan 0.000 0.458 283 I N -0.473 120.099 120.570 0.004 0.000 2.571 283 I HA 0.514 4.681 4.170 -0.006 0.000 0.289 283 I C -1.095 175.265 176.117 0.404 0.000 1.115 283 I CA -0.747 60.656 61.300 0.173 0.000 1.045 283 I CB 2.057 40.180 38.000 0.205 0.000 1.238 283 I HN 0.301 nan 8.210 nan 0.000 0.424 284 F N 3.373 123.478 119.950 0.258 0.000 2.668 284 F HA 0.993 5.517 4.527 -0.006 0.000 0.309 284 F C -0.242 175.630 175.800 0.120 0.000 1.117 284 F CA -0.626 57.514 58.000 0.233 0.000 0.951 284 F CB 1.710 40.837 39.000 0.211 0.000 1.323 284 F HN 0.547 nan 8.300 nan 0.000 0.451 285 G N -0.644 108.152 108.800 -0.007 0.000 2.619 285 G HA2 0.793 4.749 3.960 -0.006 0.000 0.305 285 G HA3 0.793 4.749 3.960 -0.006 0.000 0.305 285 G C -0.882 173.874 174.900 -0.240 0.000 1.330 285 G CA -0.353 44.449 45.100 -0.497 0.000 0.789 285 G HN 1.984 nan 8.290 nan 0.000 0.487 286 G N -1.738 106.897 108.800 -0.275 0.000 2.352 286 G HA2 0.574 4.530 3.960 -0.006 0.000 0.283 286 G HA3 0.574 4.530 3.960 -0.006 0.000 0.283 286 G C -0.033 174.914 174.900 0.079 0.000 1.308 286 G CA 0.836 45.925 45.100 -0.017 0.000 0.892 286 G HN 1.887 nan 8.290 nan 0.000 0.504 287 T N -0.500 114.104 114.554 0.083 0.000 2.900 287 T HA 0.476 4.822 4.350 -0.006 0.000 0.307 287 T C -1.256 173.400 174.700 -0.073 0.000 1.065 287 T CA -0.257 61.796 62.100 -0.078 0.000 1.105 287 T CB 1.555 70.353 68.868 -0.116 0.000 0.979 287 T HN 0.212 nan 8.240 nan 0.000 0.544 288 P HA -0.099 nan 4.420 nan 0.000 0.216 288 P C 1.662 178.905 177.300 -0.096 0.000 1.150 288 P CA 1.172 64.203 63.100 -0.114 0.000 0.843 288 P CB -0.260 31.349 31.700 -0.153 0.000 0.787 289 T N -0.522 113.980 114.554 -0.085 0.000 2.684 289 T HA -0.181 4.165 4.350 -0.006 0.000 0.267 289 T C 1.818 176.502 174.700 -0.027 0.000 1.036 289 T CA 1.252 63.317 62.100 -0.058 0.000 1.148 289 T CB -0.666 68.174 68.868 -0.046 0.000 0.863 289 T HN 0.162 nan 8.240 nan 0.000 0.436 290 Q N 0.448 120.246 119.800 -0.003 0.000 2.119 290 Q HA 0.006 4.342 4.340 -0.006 0.000 0.201 290 Q C 2.665 178.673 176.000 0.014 0.000 0.972 290 Q CA 0.880 56.707 55.803 0.039 0.000 0.847 290 Q CB -0.785 28.002 28.738 0.082 0.000 0.903 290 Q HN 0.411 nan 8.270 nan 0.000 0.433 291 V N 1.249 121.164 119.914 0.002 0.000 2.427 291 V HA -0.211 3.905 4.120 -0.006 0.000 0.248 291 V C 2.320 178.391 176.094 -0.038 0.000 1.051 291 V CA 1.211 63.520 62.300 0.016 0.000 1.048 291 V CB -0.629 31.201 31.823 0.011 0.000 0.666 291 V HN 0.215 nan 8.190 nan 0.000 0.456 292 L N 0.950 122.135 121.223 -0.062 0.000 2.046 292 L HA -0.156 4.180 4.340 -0.006 0.000 0.208 292 L C 2.107 178.920 176.870 -0.095 0.000 1.077 292 L CA 2.302 57.093 54.840 -0.082 0.000 0.747 292 L CB -0.902 41.105 42.059 -0.086 0.000 0.896 292 L HN 0.353 nan 8.230 nan 0.000 0.432 293 N N -0.340 118.313 118.700 -0.078 0.000 2.120 293 N HA -0.171 4.565 4.740 -0.006 0.000 0.188 293 N C 1.802 177.157 175.510 -0.258 0.000 1.024 293 N CA 1.828 54.837 53.050 -0.068 0.000 0.852 293 N CB -0.260 38.254 38.487 0.044 0.000 1.003 293 N HN 0.479 nan 8.380 nan 0.000 0.424 294 I N -0.154 120.135 120.570 -0.469 0.000 2.163 294 I HA -0.325 3.842 4.170 -0.006 0.000 0.243 294 I C 2.240 177.953 176.117 -0.674 0.000 1.085 294 I CA 1.762 62.435 61.300 -1.045 0.000 1.347 294 I CB -0.731 36.807 38.000 -0.770 0.000 1.044 294 I HN 0.384 nan 8.210 nan 0.000 0.408 295 T N -2.012 112.339 114.554 -0.338 0.000 2.857 295 T HA -0.147 4.200 4.350 -0.006 0.000 0.266 295 T C 1.804 176.420 174.700 -0.140 0.000 1.048 295 T CA 0.839 62.813 62.100 -0.209 0.000 1.139 295 T CB -0.351 68.465 68.868 -0.087 0.000 0.874 295 T HN 0.372 nan 8.240 nan 0.000 0.455 296 Q N 0.375 120.103 119.800 -0.120 0.000 2.079 296 Q HA -0.088 4.248 4.340 -0.006 0.000 0.200 296 Q C 2.592 178.572 176.000 -0.033 0.000 0.974 296 Q CA 1.308 57.086 55.803 -0.042 0.000 0.840 296 Q CB -0.037 28.678 28.738 -0.039 0.000 0.898 296 Q HN 0.514 nan 8.270 nan 0.000 0.430 297 E N 0.035 120.182 120.200 -0.088 0.000 2.072 297 E HA -0.146 4.200 4.350 -0.006 0.000 0.191 297 E C 2.140 178.693 176.600 -0.078 0.000 0.985 297 E CA 0.737 57.115 56.400 -0.037 0.000 0.801 297 E CB -0.384 29.376 29.700 0.101 0.000 0.750 297 E HN 0.368 nan 8.360 nan 0.000 0.452 298 C N 0.601 119.801 119.300 -0.167 0.000 2.413 298 C HA -0.140 4.316 4.460 -0.006 0.000 0.276 298 C C 2.515 177.376 174.990 -0.216 0.000 1.236 298 C CA 0.481 59.389 59.018 -0.184 0.000 1.735 298 C CB -1.242 26.359 27.740 -0.233 0.000 2.031 298 C HN 0.334 nan 8.230 nan 0.000 0.474 299 F N 1.795 121.590 119.950 -0.258 0.000 2.186 299 F HA -0.098 4.426 4.527 -0.005 0.000 0.299 299 F C 2.256 177.930 175.800 -0.210 0.000 1.090 299 F CA 1.579 59.440 58.000 -0.233 0.000 1.307 299 F CB -0.429 38.468 39.000 -0.170 0.000 1.019 299 F HN 0.169 nan 8.300 nan 0.000 0.489 300 K N -0.356 119.939 120.400 -0.175 0.000 2.063 300 K HA -0.132 4.184 4.320 -0.006 0.000 0.208 300 K C 2.390 178.838 176.600 -0.253 0.000 1.048 300 K CA 1.302 57.466 56.287 -0.205 0.000 0.928 300 K CB -0.926 31.521 32.500 -0.087 0.000 0.713 300 K HN 0.416 nan 8.250 nan 0.000 0.442 301 G N 1.202 109.848 108.800 -0.257 0.000 2.402 301 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.216 301 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.216 301 G C 1.502 176.152 174.900 -0.417 0.000 1.162 301 G CA 0.714 45.675 45.100 -0.232 0.000 0.777 301 G HN 0.137 nan 8.290 nan 0.000 0.539 302 I N 0.435 120.536 120.570 -0.782 0.000 2.163 302 I HA -0.179 3.987 4.170 -0.006 0.000 0.243 302 I C 2.721 178.579 176.117 -0.431 0.000 1.085 302 I CA 0.868 61.805 61.300 -0.605 0.000 1.347 302 I CB -0.178 37.490 38.000 -0.553 0.000 1.044 302 I HN 0.126 nan 8.210 nan 0.000 0.408 303 L N 0.365 121.251 121.223 -0.562 0.000 2.056 303 L HA -0.209 4.128 4.340 -0.006 0.000 0.207 303 L C 2.626 179.347 176.870 -0.249 0.000 1.078 303 L CA 1.332 55.907 54.840 -0.442 0.000 0.749 303 L CB -0.596 41.151 42.059 -0.520 0.000 0.901 303 L HN 0.249 nan 8.230 nan 0.000 0.433 304 K N 0.404 120.681 120.400 -0.206 0.000 2.032 304 K HA -0.229 4.088 4.320 -0.006 0.000 0.209 304 K C 1.646 178.191 176.600 -0.091 0.000 1.048 304 K CA 1.974 58.189 56.287 -0.121 0.000 0.927 304 K CB -0.029 32.419 32.500 -0.087 0.000 0.712 304 K HN 0.144 nan 8.250 nan 0.000 0.441 305 D N 0.714 121.069 120.400 -0.076 0.000 2.123 305 D HA -0.144 4.493 4.640 -0.006 0.000 0.196 305 D C 1.725 177.984 176.300 -0.068 0.000 0.992 305 D CA 1.252 55.227 54.000 -0.043 0.000 0.833 305 D CB 0.030 40.842 40.800 0.019 0.000 0.954 305 D HN 0.295 nan 8.370 nan 0.000 0.455 306 K N 0.293 120.634 120.400 -0.099 0.000 2.057 306 K HA -0.100 4.216 4.320 -0.006 0.000 0.207 306 K C 1.908 178.459 176.600 -0.081 0.000 1.049 306 K CA 0.805 57.034 56.287 -0.096 0.000 0.931 306 K CB 0.078 32.504 32.500 -0.123 0.000 0.714 306 K HN -0.010 nan 8.250 nan 0.000 0.440 307 K N 0.797 121.146 120.400 -0.085 0.000 2.209 307 K HA -0.056 4.260 4.320 -0.006 0.000 0.204 307 K C 1.153 177.718 176.600 -0.058 0.000 1.048 307 K CA 0.922 57.168 56.287 -0.069 0.000 0.940 307 K CB -0.168 32.290 32.500 -0.070 0.000 0.729 307 K HN 0.168 nan 8.250 nan 0.000 0.451 308 N N 1.358 120.023 118.700 -0.058 0.000 2.268 308 N HA -0.058 4.679 4.740 -0.006 0.000 0.204 308 N C -0.671 174.808 175.510 -0.052 0.000 1.124 308 N CA 0.087 53.106 53.050 -0.052 0.000 0.838 308 N CB 0.238 38.694 38.487 -0.051 0.000 0.994 308 N HN 0.093 nan 8.380 nan 0.000 0.489 309 D N 0.889 121.256 120.400 -0.054 0.000 2.697 309 D HA -0.205 4.431 4.640 -0.006 0.000 0.238 309 D C -0.765 175.501 176.300 -0.055 0.000 1.152 309 D CA 0.572 54.540 54.000 -0.053 0.000 0.666 309 D CB -1.137 39.634 40.800 -0.047 0.000 1.037 309 D HN 0.441 nan 8.370 nan 0.000 0.423 310 I N -0.005 120.530 120.570 -0.057 0.000 2.722 310 I HA 0.433 4.600 4.170 -0.006 0.000 0.295 310 I C -1.202 174.881 176.117 -0.057 0.000 1.161 310 I CA -0.823 60.441 61.300 -0.060 0.000 1.032 310 I CB 1.858 39.822 38.000 -0.058 0.000 1.244 310 I HN 0.022 nan 8.210 nan 0.000 0.421 311 E N 5.610 125.765 120.200 -0.075 0.000 2.218 311 E HA 0.642 4.988 4.350 -0.006 0.000 0.263 311 E C -0.772 175.738 176.600 -0.150 0.000 0.879 311 E CA -0.808 55.545 56.400 -0.079 0.000 0.762 311 E CB 1.852 31.505 29.700 -0.078 0.000 1.166 311 E HN 0.752 nan 8.360 nan 0.000 0.415 312 A N 3.672 126.411 122.820 -0.135 0.000 2.565 312 A HA -0.079 4.237 4.320 -0.006 0.000 0.237 312 A C 1.099 178.440 177.584 -0.405 0.000 1.053 312 A CA 0.388 52.286 52.037 -0.232 0.000 0.755 312 A CB 0.567 19.385 19.000 -0.303 0.000 0.980 312 A HN 0.965 nan 8.150 nan 0.000 0.506 313 Q N 1.150 120.747 119.800 -0.338 0.000 2.077 313 Q HA -0.184 4.153 4.340 -0.006 0.000 0.206 313 Q C 0.337 175.861 176.000 -0.793 0.000 0.989 313 Q CA 2.192 57.685 55.803 -0.516 0.000 0.853 313 Q CB -0.061 28.470 28.738 -0.345 0.000 0.907 313 Q HN 0.897 nan 8.270 nan 0.000 0.418 314 W N -0.638 120.573 121.300 -0.150 0.000 2.862 314 W HA 0.233 4.889 4.660 -0.006 0.000 0.426 314 W C 0.029 176.606 176.519 0.096 0.000 0.950 314 W CA -0.095 57.268 57.345 0.030 0.000 2.150 314 W CB 0.241 29.805 29.460 0.173 0.000 1.161 314 W HN 0.385 nan 8.180 nan 0.000 0.696 315 H N -1.730 117.443 119.070 0.170 0.000 1.452 315 H HA -0.371 4.181 4.556 -0.006 0.000 0.090 315 H C 1.655 177.120 175.328 0.228 0.000 0.629 315 H CA 1.651 57.792 56.048 0.155 0.000 1.901 315 H CB -1.309 28.521 29.762 0.114 0.000 2.257 315 H HN -0.059 nan 8.280 nan 0.000 0.961 316 N N 0.972 119.869 118.700 0.328 0.000 2.094 316 N HA -0.156 4.581 4.740 -0.006 0.000 0.191 316 N C 1.851 177.445 175.510 0.140 0.000 1.023 316 N CA 1.707 54.867 53.050 0.184 0.000 0.857 316 N CB -0.420 38.119 38.487 0.086 0.000 1.013 316 N HN 0.543 nan 8.380 nan 0.000 0.426 317 E N 0.223 120.538 120.200 0.191 0.000 2.077 317 E HA -0.079 4.267 4.350 -0.006 0.000 0.193 317 E C 1.706 178.373 176.600 0.112 0.000 0.989 317 E CA 1.054 57.541 56.400 0.144 0.000 0.800 317 E CB 0.091 29.930 29.700 0.230 0.000 0.746 317 E HN 0.199 nan 8.360 nan 0.000 0.452 318 S N -0.061 115.730 115.700 0.152 0.000 2.353 318 S HA -0.187 4.279 4.470 -0.006 0.000 0.222 318 S C 1.752 176.293 174.600 -0.097 0.000 1.035 318 S CA 1.186 59.408 58.200 0.037 0.000 1.025 318 S CB -0.463 62.690 63.200 -0.078 0.000 0.902 318 S HN 0.444 nan 8.310 nan 0.000 0.440 319 H N 0.249 119.320 119.070 0.002 0.000 2.389 319 H HA 0.033 4.585 4.556 -0.006 0.000 0.299 319 H C 2.244 177.510 175.328 -0.103 0.000 1.081 319 H CA 1.198 57.214 56.048 -0.053 0.000 1.345 319 H CB -0.557 29.164 29.762 -0.068 0.000 1.393 319 H HN 0.226 nan 8.280 nan 0.000 0.520 320 L N 1.373 122.570 121.223 -0.043 0.000 2.046 320 L HA -0.133 4.203 4.340 -0.006 0.000 0.208 320 L C 1.955 178.774 176.870 -0.085 0.000 1.077 320 L CA 1.389 56.094 54.840 -0.225 0.000 0.747 320 L CB -0.547 41.342 42.059 -0.282 0.000 0.896 320 L HN 0.117 nan 8.230 nan 0.000 0.432 321 N N -0.174 118.554 118.700 0.047 0.000 2.166 321 N HA -0.228 4.508 4.740 -0.006 0.000 0.186 321 N C 1.853 177.381 175.510 0.029 0.000 1.019 321 N CA 1.327 54.471 53.050 0.157 0.000 0.856 321 N CB -0.070 38.480 38.487 0.104 0.000 0.993 321 N HN 0.266 nan 8.380 nan 0.000 0.426 322 K N 0.775 121.129 120.400 -0.077 0.000 2.057 322 K HA -0.151 4.166 4.320 -0.006 0.000 0.207 322 K C 2.033 178.594 176.600 -0.065 0.000 1.049 322 K CA 1.045 57.262 56.287 -0.116 0.000 0.931 322 K CB -0.750 31.689 32.500 -0.101 0.000 0.714 322 K HN 0.188 nan 8.250 nan 0.000 0.440 323 Y N -0.102 120.097 120.300 -0.169 0.000 2.114 323 Y HA -0.145 4.401 4.550 -0.006 0.000 0.284 323 Y C 1.646 177.445 175.900 -0.168 0.000 1.143 323 Y CA 2.103 60.062 58.100 -0.234 0.000 1.135 323 Y CB -0.371 37.842 38.460 -0.412 0.000 0.980 323 Y HN 0.101 nan 8.280 nan 0.000 0.499 324 F N -1.121 118.857 119.950 0.047 0.000 2.451 324 F HA -0.178 4.346 4.527 -0.006 0.000 0.299 324 F C 2.044 177.806 175.800 -0.063 0.000 1.101 324 F CA 0.192 58.158 58.000 -0.058 0.000 1.436 324 F CB -0.092 38.797 39.000 -0.184 0.000 1.074 324 F HN 0.215 nan 8.300 nan 0.000 0.553 325 L N 0.299 121.588 121.223 0.110 0.000 2.044 325 L HA -0.135 4.201 4.340 -0.006 0.000 0.205 325 L C 1.918 178.700 176.870 -0.147 0.000 1.075 325 L CA 1.792 56.625 54.840 -0.013 0.000 0.747 325 L CB -0.596 41.416 42.059 -0.078 0.000 0.903 325 L HN 0.062 nan 8.230 nan 0.000 0.435 326 L N -0.564 120.533 121.223 -0.209 0.000 2.109 326 L HA -0.030 4.306 4.340 -0.006 0.000 0.207 326 L C 0.282 176.960 176.870 -0.321 0.000 1.086 326 L CA 0.573 55.260 54.840 -0.255 0.000 0.760 326 L CB -0.406 41.493 42.059 -0.267 0.000 0.910 326 L HN 0.305 nan 8.230 nan 0.000 0.437 327 N N 1.177 119.617 118.700 -0.434 0.000 2.626 327 N HA 0.175 4.911 4.740 -0.006 0.000 0.249 327 N C -0.897 174.485 175.510 -0.214 0.000 1.021 327 N CA -0.406 52.412 53.050 -0.387 0.000 0.886 327 N CB 1.351 39.466 38.487 -0.621 0.000 1.149 327 N HN 0.003 nan 8.380 nan 0.000 0.517 328 K N 2.158 122.364 120.400 -0.324 0.000 2.448 328 K HA 0.188 4.505 4.320 -0.006 0.000 0.278 328 K C -2.048 174.449 176.600 -0.171 0.000 1.009 328 K CA -1.227 54.762 56.287 -0.497 0.000 0.995 328 K CB 0.369 32.059 32.500 -1.349 0.000 0.917 328 K HN 0.345 nan 8.250 nan 0.000 0.481 329 P HA 0.018 nan 4.420 nan 0.000 0.271 329 P C 0.606 178.016 177.300 0.182 0.000 1.216 329 P CA -0.099 62.953 63.100 -0.080 0.000 0.776 329 P CB 0.481 31.864 31.700 -0.529 0.000 0.881 330 T N -0.871 113.757 114.554 0.123 0.000 3.088 330 T HA 0.051 4.398 4.350 -0.006 0.000 0.259 330 T C 0.528 175.279 174.700 0.086 0.000 1.122 330 T CA 0.578 62.772 62.100 0.157 0.000 1.095 330 T CB -0.013 68.931 68.868 0.127 0.000 0.930 330 T HN 0.469 nan 8.240 nan 0.000 0.508 331 K N 0.123 120.532 120.400 0.015 0.000 2.543 331 K HA 0.618 4.935 4.320 -0.006 0.000 0.255 331 K C -1.973 174.561 176.600 -0.111 0.000 0.934 331 K CA -0.945 55.310 56.287 -0.052 0.000 0.810 331 K CB 1.898 34.362 32.500 -0.060 0.000 1.315 331 K HN 0.181 nan 8.250 nan 0.000 0.433 332 I N 4.716 125.202 120.570 -0.139 0.000 2.569 332 I HA 0.361 4.528 4.170 -0.006 0.000 0.296 332 I C -0.567 175.425 176.117 -0.210 0.000 1.028 332 I CA -1.069 60.132 61.300 -0.164 0.000 1.082 332 I CB 1.755 39.644 38.000 -0.185 0.000 1.264 332 I HN 0.407 nan 8.210 nan 0.000 0.429 333 L N 4.391 125.488 121.223 -0.209 0.000 2.307 333 L HA 0.405 4.741 4.340 -0.006 0.000 0.282 333 L C 0.652 177.352 176.870 -0.284 0.000 1.051 333 L CA -0.529 54.113 54.840 -0.329 0.000 0.804 333 L CB 1.623 43.444 42.059 -0.397 0.000 1.197 333 L HN 0.701 nan 8.230 nan 0.000 0.431 334 S N 2.302 117.740 115.700 -0.437 0.000 2.589 334 S HA 0.195 4.661 4.470 -0.006 0.000 0.265 334 S C -1.848 172.511 174.600 -0.402 0.000 1.342 334 S CA -0.930 56.766 58.200 -0.839 0.000 1.005 334 S CB 0.776 62.876 63.200 -1.834 0.000 0.909 334 S HN 0.455 nan 8.310 nan 0.000 0.555 335 P HA -0.040 nan 4.420 nan 0.000 0.226 335 P C 0.734 178.022 177.300 -0.021 0.000 1.146 335 P CA 1.003 64.051 63.100 -0.086 0.000 0.773 335 P CB -0.105 31.535 31.700 -0.100 0.000 0.772 336 E N -1.848 118.190 120.200 -0.271 0.000 2.265 336 E HA -0.177 4.170 4.350 -0.006 0.000 0.196 336 E C 0.957 177.407 176.600 -0.249 0.000 0.996 336 E CA 0.929 57.153 56.400 -0.294 0.000 0.832 336 E CB -0.442 29.036 29.700 -0.370 0.000 0.756 336 E HN 0.443 nan 8.360 nan 0.000 0.491 337 Y N -1.415 118.823 120.300 -0.103 0.000 2.482 337 Y HA 0.137 4.683 4.550 -0.006 0.000 0.270 337 Y C 0.528 176.527 175.900 0.164 0.000 1.152 337 Y CA -0.093 57.992 58.100 -0.024 0.000 1.292 337 Y CB 0.906 39.257 38.460 -0.183 0.000 1.070 337 Y HN -0.024 nan 8.280 nan 0.000 0.528 338 C N 1.427 120.914 119.300 0.310 0.000 3.280 338 C HA 0.178 4.635 4.460 -0.006 0.000 0.334 338 C C -1.052 174.232 174.990 0.490 0.000 0.977 338 C CA -1.065 58.196 59.018 0.405 0.000 1.264 338 C CB -1.055 26.963 27.740 0.463 0.000 1.688 338 C HN 0.522 nan 8.230 nan 0.000 0.592 339 W N 4.276 125.613 121.300 0.061 0.000 2.520 339 W HA 0.465 5.121 4.660 -0.006 0.000 0.323 339 W C -0.960 175.241 176.519 -0.531 0.000 1.062 339 W CA -0.015 57.169 57.345 -0.270 0.000 1.215 339 W CB 1.410 30.613 29.460 -0.428 0.000 1.340 339 W HN 0.596 nan 8.180 nan 0.000 0.516 340 D N 4.082 123.347 120.400 -1.892 0.000 2.359 340 D HA 0.102 4.739 4.640 -0.006 0.000 0.230 340 D C 0.478 175.965 176.300 -1.355 0.000 1.118 340 D CA -0.212 52.769 54.000 -1.698 0.000 0.844 340 D CB 0.471 40.021 40.800 -2.084 0.000 1.059 340 D HN 0.365 nan 8.370 nan 0.000 0.493 341 Y N 1.663 121.675 120.300 -0.480 0.000 2.497 341 Y HA -0.158 4.389 4.550 -0.006 0.000 0.292 341 Y C 1.733 177.484 175.900 -0.248 0.000 1.137 341 Y CA 0.644 58.626 58.100 -0.197 0.000 1.285 341 Y CB 0.068 38.501 38.460 -0.045 0.000 0.991 341 Y HN 0.625 nan 8.280 nan 0.000 0.556 342 H N -0.617 118.375 119.070 -0.129 0.000 2.489 342 H HA -0.136 4.416 4.556 -0.006 0.000 0.293 342 H C 1.950 177.174 175.328 -0.173 0.000 1.066 342 H CA 1.591 57.608 56.048 -0.053 0.000 1.305 342 H CB -0.193 29.622 29.762 0.088 0.000 1.386 342 H HN 0.368 nan 8.280 nan 0.000 0.551 343 I N -0.615 119.665 120.570 -0.484 0.000 2.394 343 I HA -0.055 4.112 4.170 -0.006 0.000 0.251 343 I C 1.563 177.599 176.117 -0.136 0.000 1.136 343 I CA 0.742 61.671 61.300 -0.617 0.000 1.425 343 I CB -0.165 37.156 38.000 -1.132 0.000 1.079 343 I HN 0.497 nan 8.210 nan 0.000 0.425 344 G N 0.911 109.727 108.800 0.027 0.000 2.416 344 G HA2 -0.141 3.815 3.960 -0.006 0.000 0.203 344 G HA3 -0.141 3.815 3.960 -0.006 0.000 0.203 344 G C -1.173 173.940 174.900 0.355 0.000 1.227 344 G CA -0.529 44.662 45.100 0.152 0.000 1.041 344 G HN 0.055 nan 8.290 nan 0.000 0.546 345 L N 2.412 123.764 121.223 0.216 0.000 2.529 345 L HA 0.615 4.951 4.340 -0.006 0.000 0.258 345 L C -1.680 175.197 176.870 0.011 0.000 1.032 345 L CA -1.066 53.848 54.840 0.123 0.000 0.899 345 L CB 1.256 43.377 42.059 0.104 0.000 1.174 345 L HN 0.756 nan 8.230 nan 0.000 0.458 346 P HA 0.393 nan 4.420 nan 0.000 0.279 346 P C 0.520 177.779 177.300 -0.067 0.000 1.276 346 P CA -0.370 62.723 63.100 -0.011 0.000 0.801 346 P CB 1.142 32.875 31.700 0.055 0.000 1.127 347 A N 0.408 123.206 122.820 -0.036 0.000 1.940 347 A HA -0.198 4.119 4.320 -0.006 0.000 0.219 347 A C 1.676 179.220 177.584 -0.066 0.000 1.176 347 A CA 1.974 53.981 52.037 -0.049 0.000 0.631 347 A CB -1.213 17.765 19.000 -0.036 0.000 0.814 347 A HN 0.549 nan 8.150 nan 0.000 0.446 348 D N -0.290 120.084 120.400 -0.042 0.000 2.309 348 D HA -0.043 4.593 4.640 -0.006 0.000 0.212 348 D C 0.314 176.607 176.300 -0.011 0.000 0.968 348 D CA 0.634 54.614 54.000 -0.034 0.000 0.882 348 D CB -0.087 40.775 40.800 0.103 0.000 0.918 348 D HN 0.295 nan 8.370 nan 0.000 0.503 349 I N 1.635 122.100 120.570 -0.174 0.000 2.310 349 I HA 0.084 4.250 4.170 -0.006 0.000 0.287 349 I C 1.210 177.198 176.117 -0.215 0.000 1.073 349 I CA -0.254 60.852 61.300 -0.324 0.000 1.216 349 I CB 1.219 38.695 38.000 -0.872 0.000 1.415 349 I HN -0.281 nan 8.210 nan 0.000 0.480 350 K N 3.947 124.284 120.400 -0.105 0.000 2.166 350 K HA 0.199 4.516 4.320 -0.006 0.000 0.201 350 K C 0.225 176.777 176.600 -0.080 0.000 1.052 350 K CA 0.637 56.882 56.287 -0.071 0.000 0.969 350 K CB 0.470 32.957 32.500 -0.022 0.000 0.761 350 K HN 0.388 nan 8.250 nan 0.000 0.459 351 L N 0.691 121.852 121.223 -0.102 0.000 2.611 351 L HA 0.247 4.583 4.340 -0.006 0.000 0.263 351 L C -1.386 175.387 176.870 -0.162 0.000 0.969 351 L CA -0.437 54.345 54.840 -0.097 0.000 0.894 351 L CB 1.866 43.890 42.059 -0.058 0.000 1.229 351 L HN -0.277 nan 8.230 nan 0.000 0.416 352 V N 5.887 125.722 119.914 -0.133 0.000 2.521 352 V HA 0.146 4.263 4.120 -0.006 0.000 0.286 352 V C 0.906 176.929 176.094 -0.118 0.000 1.034 352 V CA 0.036 62.253 62.300 -0.138 0.000 1.045 352 V CB 0.925 32.724 31.823 -0.040 0.000 0.974 352 V HN 0.778 nan 8.190 nan 0.000 0.480 353 K N 3.532 123.824 120.400 -0.179 0.000 2.308 353 K HA 0.339 4.656 4.320 -0.006 0.000 0.197 353 K C 0.207 176.852 176.600 0.075 0.000 1.049 353 K CA 0.475 56.706 56.287 -0.093 0.000 0.991 353 K CB 0.291 32.637 32.500 -0.256 0.000 0.836 353 K HN 0.642 nan 8.250 nan 0.000 0.500 354 M N 0.080 119.711 119.600 0.052 0.000 2.371 354 M HA 0.287 4.763 4.480 -0.006 0.000 0.287 354 M C -1.739 174.610 176.300 0.082 0.000 1.149 354 M CA -0.375 54.931 55.300 0.011 0.000 0.929 354 M CB 2.248 34.803 32.600 -0.074 0.000 1.683 354 M HN 0.031 nan 8.290 nan 0.000 0.470 355 S N 2.270 118.032 115.700 0.104 0.000 2.536 355 S HA 0.775 5.241 4.470 -0.006 0.000 0.298 355 S C -1.483 173.293 174.600 0.294 0.000 1.083 355 S CA -0.742 57.551 58.200 0.155 0.000 0.995 355 S CB 0.807 64.095 63.200 0.147 0.000 1.058 355 S HN 0.682 nan 8.310 nan 0.000 0.488 356 W N 1.957 123.262 121.300 0.009 0.000 2.190 356 W HA 0.325 4.982 4.660 -0.006 0.000 0.330 356 W C 0.875 177.446 176.519 0.085 0.000 1.299 356 W CA -0.726 56.649 57.345 0.050 0.000 1.215 356 W CB 0.058 29.556 29.460 0.064 0.000 1.147 356 W HN 0.568 nan 8.180 nan 0.000 0.563 357 Q N 1.506 121.454 119.800 0.247 0.000 2.340 357 Q HA 0.153 4.489 4.340 -0.006 0.000 0.249 357 Q C 0.213 176.359 176.000 0.243 0.000 0.957 357 Q CA -0.033 55.898 55.803 0.213 0.000 0.882 357 Q CB 0.698 29.488 28.738 0.087 0.000 1.235 357 Q HN 0.330 nan 8.270 nan 0.000 0.439 358 T N 3.397 118.114 114.554 0.272 0.000 2.934 358 T HA 0.026 4.372 4.350 -0.006 0.000 0.306 358 T C 0.334 175.091 174.700 0.095 0.000 1.042 358 T CA -0.186 62.055 62.100 0.235 0.000 1.145 358 T CB 0.327 69.356 68.868 0.270 0.000 0.982 358 T HN 0.097 nan 8.240 nan 0.000 0.544 359 K N 3.503 123.863 120.400 -0.068 0.000 2.401 359 K HA 0.141 4.457 4.320 -0.006 0.000 0.278 359 K C 0.472 176.899 176.600 -0.289 0.000 1.018 359 K CA 0.180 56.266 56.287 -0.334 0.000 0.981 359 K CB 0.525 32.608 32.500 -0.695 0.000 0.933 359 K HN 0.677 nan 8.250 nan 0.000 0.477 360 E N 2.314 122.350 120.200 -0.273 0.000 4.017 360 E HA 0.092 4.439 4.350 -0.006 0.000 0.205 360 E C 0.210 176.740 176.600 -0.117 0.000 1.054 360 E CA -0.067 56.245 56.400 -0.145 0.000 1.398 360 E CB 0.193 29.860 29.700 -0.055 0.000 1.164 360 E HN 0.529 nan 8.360 nan 0.000 0.445 361 Y N 0.207 120.441 120.300 -0.110 0.000 2.207 361 Y HA -0.285 4.262 4.550 -0.006 0.000 0.287 361 Y C 2.481 178.307 175.900 -0.123 0.000 1.156 361 Y CA 0.904 58.909 58.100 -0.158 0.000 1.182 361 Y CB -0.082 38.279 38.460 -0.165 0.000 0.979 361 Y HN 0.295 nan 8.280 nan 0.000 0.521 362 N N 0.429 119.171 118.700 0.071 0.000 2.137 362 N HA -0.180 4.556 4.740 -0.006 0.000 0.190 362 N C 1.374 176.886 175.510 0.004 0.000 1.017 362 N CA 1.795 54.867 53.050 0.037 0.000 0.859 362 N CB -0.309 38.195 38.487 0.028 0.000 1.002 362 N HN 0.098 nan 8.380 nan 0.000 0.428 363 V N -0.441 119.445 119.914 -0.046 0.000 2.436 363 V HA -0.044 4.072 4.120 -0.006 0.000 0.240 363 V C 2.208 178.215 176.094 -0.144 0.000 1.040 363 V CA 1.233 63.480 62.300 -0.090 0.000 1.052 363 V CB -0.261 31.490 31.823 -0.120 0.000 0.707 363 V HN 0.402 nan 8.190 nan 0.000 0.469 364 V N -1.345 118.419 119.914 -0.250 0.000 3.041 364 V HA 0.136 4.252 4.120 -0.006 0.000 0.260 364 V C 1.083 177.193 176.094 0.027 0.000 1.105 364 V CA 0.661 62.796 62.300 -0.275 0.000 1.125 364 V CB -0.693 30.700 31.823 -0.717 0.000 0.730 364 V HN 0.394 nan 8.190 nan 0.000 0.479 365 R N 1.024 121.534 120.500 0.017 0.000 2.604 365 R HA 0.509 4.845 4.340 -0.006 0.000 0.287 365 R C -0.234 176.113 176.300 0.078 0.000 0.970 365 R CA -0.389 55.735 56.100 0.040 0.000 0.946 365 R CB 0.959 31.107 30.300 -0.254 0.000 1.127 365 R HN 0.187 nan 8.270 nan 0.000 0.473 366 N N 1.413 120.203 118.700 0.150 0.000 2.187 366 N HA 0.029 4.765 4.740 -0.006 0.000 0.212 366 N C -0.883 174.715 175.510 0.146 0.000 1.152 366 N CA 0.065 53.191 53.050 0.127 0.000 0.872 366 N CB 0.355 38.909 38.487 0.111 0.000 1.025 366 N HN 0.637 nan 8.380 nan 0.000 0.514 367 N N -1.420 117.419 118.700 0.231 0.000 2.708 367 N HA 0.151 4.888 4.740 -0.006 0.000 0.257 367 N C -0.863 174.838 175.510 0.317 0.000 1.373 367 N CA -0.528 52.651 53.050 0.216 0.000 0.843 367 N CB 1.941 40.518 38.487 0.150 0.000 1.503 367 N HN -0.260 nan 8.380 nan 0.000 0.504 368 V N 0.000 120.045 119.914 0.218 0.000 2.409 368 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 368 V CA 0.000 62.444 62.300 0.241 0.000 1.235 368 V CB 0.000 31.899 31.823 0.127 0.000 1.184 368 V HN 0.000 nan 8.190 nan 0.000 0.556