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 1fg5_1_N DATA FIRST_RESID 1 DATA SEQUENCE KLKLSDWFNP FKRPEVVTXT KWKAPVVWEG TYNRAVLDNY YAKQKITVGL DATA SEQUENCE TVFAVGRYIE HYLEEFLTSA NKHFXVGHPV IFYIXVDDVS RXPLIELGPL DATA SEQUENCE RSFKVFKIKP EKRWQDISXX RXKTIGEHIV AHIQHEVDFL FCXDVDQVFQ DATA SEQUENCE DKFGVETLGE SVAQLQAWWY KADPNDFTYE RRKESAAYIP FGEGDFYYHA DATA SEQUENCE AIFGGTPTQV LNITQECFKG ILKDKKNDIE AQWHDESHLN KYFLLNKPTK DATA SEQUENCE ILSPEYCWDY HIGLPADIKL VKXSWQT 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.592 176.600 -0.013 0.000 0.988 1 K CA 0.000 56.328 56.287 0.068 0.000 0.838 1 K CB 0.000 32.521 32.500 0.034 0.000 1.064 2 L N 1.965 123.113 121.223 -0.125 0.000 2.629 2 L HA -0.179 4.162 4.340 0.000 0.000 0.595 2 L C -1.489 175.371 176.870 -0.016 0.000 1.000 2 L CA 0.335 55.046 54.840 -0.215 0.000 1.304 2 L CB -0.092 41.609 42.059 -0.597 0.000 1.841 2 L HN 0.544 nan 8.230 nan 0.000 0.901 3 K N 4.688 125.107 120.400 0.032 0.000 2.156 3 K HA 0.304 4.624 4.320 0.000 0.000 0.250 3 K C 0.843 177.506 176.600 0.106 0.000 0.955 3 K CA -1.016 55.313 56.287 0.071 0.000 0.855 3 K CB 1.724 34.245 32.500 0.035 0.000 1.101 3 K HN 0.444 nan 8.250 nan 0.000 0.434 4 L N 1.864 123.145 121.223 0.096 0.000 2.151 4 L HA -0.238 4.102 4.340 0.000 0.000 0.215 4 L C 1.550 178.294 176.870 -0.211 0.000 1.084 4 L CA 2.173 57.003 54.840 -0.017 0.000 0.764 4 L CB -1.034 41.035 42.059 0.016 0.000 0.891 4 L HN 0.704 nan 8.230 nan 0.000 0.435 5 S N -0.706 114.943 115.700 -0.085 0.000 2.419 5 S HA -0.148 4.322 4.470 0.000 0.000 0.233 5 S C 1.445 175.994 174.600 -0.085 0.000 1.016 5 S CA 1.065 59.209 58.200 -0.094 0.000 0.974 5 S CB -0.307 62.863 63.200 -0.049 0.000 0.786 5 S HN 0.490 nan 8.310 nan 0.000 0.492 6 D N 0.802 121.189 120.400 -0.021 0.000 2.178 6 D HA -0.047 4.593 4.640 0.000 0.000 0.202 6 D C 1.602 177.992 176.300 0.150 0.000 0.974 6 D CA 1.028 55.063 54.000 0.059 0.000 0.841 6 D CB -0.056 40.796 40.800 0.087 0.000 0.953 6 D HN 0.795 nan 8.370 nan 0.000 0.478 7 W N -1.399 119.942 121.300 0.069 0.000 2.661 7 W HA 0.285 4.945 4.660 0.000 0.000 0.288 7 W C -0.299 176.371 176.519 0.252 0.000 1.014 7 W CA -0.480 56.942 57.345 0.128 0.000 1.396 7 W CB -0.116 29.416 29.460 0.120 0.000 0.963 7 W HN -0.288 nan 8.180 nan 0.000 0.584 8 F N 4.325 123.756 119.950 -0.864 0.000 2.444 8 F HA 0.466 4.993 4.527 0.000 0.000 0.342 8 F C -0.417 175.178 175.800 -0.343 0.000 1.121 8 F CA -1.674 55.872 58.000 -0.756 0.000 0.997 8 F CB 0.988 39.138 39.000 -1.417 0.000 1.130 8 F HN -0.050 nan 8.300 nan 0.000 0.454 9 N N 8.543 126.887 118.700 -0.593 0.000 2.648 9 N HA 0.221 4.961 4.740 0.000 0.000 0.261 9 N C -2.303 172.922 175.510 -0.475 0.000 1.138 9 N CA -1.689 51.104 53.050 -0.428 0.000 0.804 9 N CB 2.067 40.433 38.487 -0.202 0.000 1.237 9 N HN 0.263 nan 8.380 nan 0.000 0.532 10 P HA -0.168 nan 4.420 nan 0.000 0.216 10 P C 1.035 178.216 177.300 -0.200 0.000 1.154 10 P CA 1.216 64.035 63.100 -0.470 0.000 0.865 10 P CB -0.167 31.270 31.700 -0.437 0.000 0.789 11 F N 0.017 119.819 119.950 -0.247 0.000 2.549 11 F HA -0.103 4.424 4.527 0.000 0.000 0.295 11 F C 2.123 177.835 175.800 -0.146 0.000 1.124 11 F CA 0.799 58.699 58.000 -0.167 0.000 1.482 11 F CB -1.028 37.888 39.000 -0.141 0.000 1.108 11 F HN -0.069 nan 8.300 nan 0.000 0.602 12 K N -0.353 120.051 120.400 0.007 0.000 2.356 12 K HA 0.103 4.423 4.320 0.000 0.000 0.195 12 K C 0.759 177.331 176.600 -0.045 0.000 1.037 12 K CA 0.261 56.534 56.287 -0.024 0.000 1.014 12 K CB 0.263 32.738 32.500 -0.043 0.000 0.815 12 K HN 0.029 nan 8.250 nan 0.000 0.507 13 R N 1.183 121.635 120.500 -0.081 0.000 2.437 13 R HA 0.250 4.590 4.340 0.000 0.000 0.310 13 R C -2.581 173.607 176.300 -0.187 0.000 0.955 13 R CA -2.390 53.643 56.100 -0.113 0.000 0.851 13 R CB 1.144 31.394 30.300 -0.085 0.000 1.161 13 R HN -0.239 nan 8.270 nan 0.000 0.446 14 P HA -0.133 nan 4.420 nan 0.000 0.131 14 P C -0.799 176.379 177.300 -0.204 0.000 1.013 14 P CA 0.632 63.636 63.100 -0.160 0.000 1.080 14 P CB -0.173 31.449 31.700 -0.130 0.000 1.587 15 E N -0.216 119.858 120.200 -0.210 0.000 1.626 15 E HA -0.195 4.155 4.350 0.000 0.000 0.273 15 E C 0.045 176.499 176.600 -0.244 0.000 1.490 15 E CA 0.780 57.054 56.400 -0.211 0.000 0.961 15 E CB -0.910 28.700 29.700 -0.149 0.000 0.824 15 E HN 0.162 nan 8.360 nan 0.000 0.316 16 V N 3.837 123.526 119.914 -0.375 0.000 2.850 16 V HA 0.206 4.326 4.120 0.000 0.000 0.284 16 V C -0.174 175.592 176.094 -0.547 0.000 0.940 16 V CA -0.104 61.887 62.300 -0.515 0.000 1.131 16 V CB 1.376 32.646 31.823 -0.921 0.000 1.024 16 V HN 0.626 nan 8.190 nan 0.000 0.513 17 V N 5.249 125.074 119.914 -0.149 0.000 5.808 17 V HA -0.169 3.951 4.120 0.000 0.000 0.240 17 V C 0.626 176.846 176.094 0.209 0.000 0.720 17 V CA 2.091 64.430 62.300 0.066 0.000 0.855 17 V CB -0.678 31.300 31.823 0.257 0.000 0.962 17 V HN 1.369 nan 8.190 nan 0.000 0.420 21 K N -0.191 120.154 120.400 -0.092 0.000 2.362 21 K HA -0.067 4.253 4.320 0.000 0.000 0.202 21 K C 0.866 177.632 176.600 0.276 0.000 1.045 21 K CA 2.173 58.560 56.287 0.166 0.000 0.936 21 K CB -0.318 32.375 32.500 0.322 0.000 0.747 21 K HN 0.771 nan 8.250 nan 0.000 0.467 22 W N 0.198 121.573 121.300 0.125 0.000 3.067 22 W HA 0.344 5.004 4.660 0.000 0.000 0.417 22 W C -0.706 175.869 176.519 0.092 0.000 1.029 22 W CA -0.902 56.502 57.345 0.098 0.000 1.992 22 W CB -0.027 29.489 29.460 0.094 0.000 1.122 22 W HN -0.191 nan 8.180 nan 0.000 0.681 23 K N -0.196 120.165 120.400 -0.064 0.000 3.160 23 K HA -0.200 4.120 4.320 0.000 0.000 0.280 23 K C 0.406 176.945 176.600 -0.102 0.000 1.154 23 K CA 0.709 56.963 56.287 -0.055 0.000 0.822 23 K CB -1.898 30.630 32.500 0.047 0.000 1.239 23 K HN 0.426 nan 8.250 nan 0.000 0.489 24 A N 1.363 123.981 122.820 -0.337 0.000 2.304 24 A HA 0.593 4.913 4.320 0.000 0.000 0.301 24 A C -2.039 175.427 177.584 -0.197 0.000 1.132 24 A CA -1.219 50.674 52.037 -0.241 0.000 0.819 24 A CB 0.477 19.289 19.000 -0.314 0.000 1.094 24 A HN 0.015 nan 8.150 nan 0.000 0.492 25 P HA 0.436 nan 4.420 nan 0.000 0.282 25 P C -1.031 176.153 177.300 -0.194 0.000 1.259 25 P CA -0.379 62.615 63.100 -0.177 0.000 0.826 25 P CB 1.523 32.894 31.700 -0.548 0.000 1.064 26 V N 2.404 122.293 119.914 -0.041 0.000 2.305 26 V HA 0.093 4.213 4.120 0.000 0.000 0.275 26 V C 0.341 176.458 176.094 0.038 0.000 1.020 26 V CA -0.860 61.418 62.300 -0.036 0.000 0.811 26 V CB 1.450 33.385 31.823 0.187 0.000 1.031 26 V HN 0.261 nan 8.190 nan 0.000 0.439 27 V N 4.727 124.507 119.914 -0.223 0.000 2.434 27 V HA 0.054 4.174 4.120 0.000 0.000 0.281 27 V C -0.044 176.076 176.094 0.043 0.000 1.005 27 V CA 0.291 62.555 62.300 -0.060 0.000 1.089 27 V CB -0.178 31.484 31.823 -0.268 0.000 0.978 27 V HN 0.740 nan 8.190 nan 0.000 0.474 28 W N 2.576 124.097 121.300 0.369 0.000 2.689 28 W HA 0.396 5.056 4.660 0.000 0.000 0.340 28 W C 0.245 177.008 176.519 0.406 0.000 1.060 28 W CA -1.024 56.511 57.345 0.316 0.000 1.218 28 W CB 1.880 31.461 29.460 0.201 0.000 1.410 28 W HN 0.598 nan 8.180 nan 0.000 0.528 29 E N 0.695 121.224 120.200 0.549 0.000 2.585 29 E HA 0.246 4.596 4.350 0.000 0.000 0.252 29 E C 0.919 177.658 176.600 0.232 0.000 0.981 29 E CA 2.033 58.684 56.400 0.418 0.000 0.943 29 E CB -0.042 29.788 29.700 0.216 0.000 0.923 29 E HN 0.651 nan 8.360 nan 0.000 0.486 30 G N 3.023 111.827 108.800 0.007 0.000 2.179 30 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 30 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 30 G C 0.739 175.623 174.900 -0.027 0.000 0.990 30 G CA 0.581 45.640 45.100 -0.068 0.000 0.646 30 G HN 0.904 nan 8.290 nan 0.000 0.517 31 T N -2.204 112.425 114.554 0.124 0.000 3.040 31 T HA 0.531 4.882 4.350 0.000 0.000 0.266 31 T C 0.558 175.492 174.700 0.390 0.000 1.005 31 T CA 0.665 62.874 62.100 0.182 0.000 0.906 31 T CB 0.070 69.148 68.868 0.350 0.000 1.082 31 T HN 1.269 nan 8.240 nan 0.000 0.531 32 Y N 0.134 120.685 120.300 0.418 0.000 2.509 32 Y HA 0.674 5.224 4.550 0.000 0.000 0.341 32 Y C -0.516 175.604 175.900 0.366 0.000 1.038 32 Y CA -1.984 56.441 58.100 0.541 0.000 1.089 32 Y CB 1.090 39.906 38.460 0.594 0.000 1.241 32 Y HN 0.024 nan 8.280 nan 0.000 0.468 33 N N 2.941 121.945 118.700 0.506 0.000 2.621 33 N HA 0.211 4.951 4.740 0.000 0.000 0.237 33 N C 0.582 176.313 175.510 0.369 0.000 0.997 33 N CA -0.480 52.752 53.050 0.303 0.000 0.918 33 N CB 0.700 39.331 38.487 0.241 0.000 1.122 33 N HN 0.877 nan 8.380 nan 0.000 0.510 34 R N 3.302 124.033 120.500 0.385 0.000 2.083 34 R HA -0.123 4.217 4.340 0.000 0.000 0.237 34 R C 2.042 178.477 176.300 0.226 0.000 1.137 34 R CA 2.150 58.448 56.100 0.330 0.000 0.951 34 R CB -0.347 30.153 30.300 0.333 0.000 0.851 34 R HN 0.702 nan 8.270 nan 0.000 0.434 35 A N -0.051 122.879 122.820 0.184 0.000 1.882 35 A HA -0.272 4.048 4.320 0.000 0.000 0.220 35 A C 2.300 179.970 177.584 0.143 0.000 1.253 35 A CA 2.412 54.535 52.037 0.142 0.000 0.664 35 A CB -1.274 17.791 19.000 0.108 0.000 0.838 35 A HN 0.232 nan 8.150 nan 0.000 0.460 36 V N 0.050 120.052 119.914 0.146 0.000 2.233 36 V HA -0.312 3.809 4.120 0.000 0.000 0.247 36 V C 2.617 178.792 176.094 0.136 0.000 1.050 36 V CA 2.228 64.606 62.300 0.130 0.000 1.010 36 V CB -0.922 30.981 31.823 0.133 0.000 0.637 36 V HN 0.601 nan 8.190 nan 0.000 0.444 37 L N -0.221 121.085 121.223 0.139 0.000 2.021 37 L HA -0.283 4.057 4.340 0.000 0.000 0.215 37 L C 2.440 179.451 176.870 0.234 0.000 1.074 37 L CA 1.932 56.838 54.840 0.111 0.000 0.760 37 L CB -0.965 41.141 42.059 0.079 0.000 0.889 37 L HN 0.386 nan 8.230 nan 0.000 0.433 38 D N 0.047 120.598 120.400 0.252 0.000 2.106 38 D HA -0.194 4.446 4.640 0.000 0.000 0.191 38 D C 1.946 178.423 176.300 0.295 0.000 0.997 38 D CA 1.561 55.770 54.000 0.348 0.000 0.834 38 D CB -0.347 40.622 40.800 0.282 0.000 0.956 38 D HN 0.298 nan 8.370 nan 0.000 0.448 39 N N -0.325 118.487 118.700 0.187 0.000 2.043 39 N HA -0.196 4.544 4.740 0.000 0.000 0.193 39 N C 1.682 177.275 175.510 0.139 0.000 1.037 39 N CA 0.832 53.963 53.050 0.135 0.000 0.851 39 N CB -0.618 37.935 38.487 0.110 0.000 1.027 39 N HN 0.231 nan 8.380 nan 0.000 0.422 40 Y N 0.458 120.746 120.300 -0.020 0.000 2.040 40 Y HA -0.315 4.235 4.550 0.000 0.000 0.275 40 Y C 1.917 177.758 175.900 -0.098 0.000 1.171 40 Y CA 1.752 59.773 58.100 -0.132 0.000 1.123 40 Y CB -0.969 37.293 38.460 -0.331 0.000 0.963 40 Y HN 0.229 nan 8.280 nan 0.000 0.493 41 Y N -0.668 119.629 120.300 -0.006 0.000 2.242 41 Y HA -0.151 4.399 4.550 0.000 0.000 0.291 41 Y C 2.663 178.581 175.900 0.030 0.000 1.137 41 Y CA 0.708 58.769 58.100 -0.066 0.000 1.181 41 Y CB -0.656 37.813 38.460 0.016 0.000 0.989 41 Y HN 0.252 nan 8.280 nan 0.000 0.527 42 A N 0.836 123.811 122.820 0.257 0.000 1.865 42 A HA -0.246 4.074 4.320 0.000 0.000 0.217 42 A C 2.007 179.613 177.584 0.036 0.000 1.191 42 A CA 1.869 53.973 52.037 0.111 0.000 0.623 42 A CB -0.594 18.418 19.000 0.020 0.000 0.826 42 A HN 0.393 nan 8.150 nan 0.000 0.444 43 K N -0.309 120.094 120.400 0.005 0.000 2.520 43 K HA -0.149 4.172 4.320 0.000 0.000 0.197 43 K C 1.277 177.846 176.600 -0.051 0.000 1.043 43 K CA 1.265 57.537 56.287 -0.026 0.000 0.944 43 K CB -0.123 32.360 32.500 -0.027 0.000 0.770 43 K HN 0.642 nan 8.250 nan 0.000 0.480 44 Q N 0.026 119.793 119.800 -0.055 0.000 2.219 44 Q HA 0.120 4.460 4.340 0.000 0.000 0.209 44 Q C -0.542 175.457 176.000 -0.001 0.000 0.854 44 Q CA -0.139 55.633 55.803 -0.053 0.000 0.960 44 Q CB 0.722 29.398 28.738 -0.103 0.000 1.116 44 Q HN 0.093 nan 8.270 nan 0.000 0.500 45 K N 0.892 121.303 120.400 0.018 0.000 3.077 45 K HA -0.200 4.120 4.320 0.000 0.000 0.264 45 K C -0.520 176.099 176.600 0.033 0.000 1.008 45 K CA 0.203 56.502 56.287 0.020 0.000 0.740 45 K CB -1.303 31.197 32.500 0.000 0.000 1.273 45 K HN 0.196 nan 8.250 nan 0.000 0.477 46 I N 1.258 121.874 120.570 0.076 0.000 2.588 46 I HA -0.013 4.157 4.170 0.000 0.000 0.283 46 I C 0.943 177.091 176.117 0.053 0.000 1.119 46 I CA 0.859 62.199 61.300 0.067 0.000 1.419 46 I CB 1.103 39.177 38.000 0.124 0.000 1.394 46 I HN 0.217 nan 8.210 nan 0.000 0.562 47 T N 4.917 119.480 114.554 0.016 0.000 2.848 47 T HA 0.725 5.075 4.350 0.000 0.000 0.285 47 T C -0.818 173.895 174.700 0.022 0.000 0.995 47 T CA -0.736 61.369 62.100 0.009 0.000 0.970 47 T CB 1.164 70.032 68.868 0.001 0.000 0.976 47 T HN 0.189 nan 8.240 nan 0.000 0.441 48 V N 3.118 123.039 119.914 0.011 0.000 2.435 48 V HA 0.805 4.925 4.120 0.000 0.000 0.290 48 V C 1.021 177.196 176.094 0.134 0.000 1.030 48 V CA -0.568 61.783 62.300 0.084 0.000 0.881 48 V CB 1.444 33.269 31.823 0.004 0.000 0.983 48 V HN 1.217 nan 8.190 nan 0.000 0.445 49 G N 3.258 112.212 108.800 0.256 0.000 2.434 49 G HA2 0.712 4.672 3.960 0.000 0.000 0.330 49 G HA3 0.712 4.672 3.960 0.000 0.000 0.330 49 G C -1.282 173.889 174.900 0.451 0.000 1.155 49 G CA -0.621 44.685 45.100 0.344 0.000 0.917 49 G HN 0.645 nan 8.290 nan 0.000 0.493 50 L N 1.731 123.219 121.223 0.442 0.000 2.491 50 L HA 0.393 4.733 4.340 0.000 0.000 0.267 50 L C 0.105 177.242 176.870 0.445 0.000 0.971 50 L CA -0.745 54.351 54.840 0.427 0.000 0.857 50 L CB 1.912 44.191 42.059 0.368 0.000 1.226 50 L HN 0.742 nan 8.230 nan 0.000 0.408 51 T N 1.039 115.794 114.554 0.334 0.000 2.856 51 T HA 0.549 4.899 4.350 0.000 0.000 0.292 51 T C -0.437 174.352 174.700 0.148 0.000 0.980 51 T CA -0.636 61.613 62.100 0.248 0.000 1.091 51 T CB 2.172 71.144 68.868 0.174 0.000 0.936 51 T HN 0.299 nan 8.240 nan 0.000 0.503 52 V N 3.798 123.736 119.914 0.039 0.000 2.777 52 V HA 0.649 4.769 4.120 0.000 0.000 0.306 52 V C -1.895 174.146 176.094 -0.089 0.000 1.112 52 V CA -1.068 61.180 62.300 -0.086 0.000 0.917 52 V CB 1.461 33.016 31.823 -0.447 0.000 1.018 52 V HN 0.873 nan 8.190 nan 0.000 0.426 53 F N 4.482 124.333 119.950 -0.164 0.000 2.458 53 F HA 0.894 5.422 4.527 0.000 0.000 0.330 53 F C 0.518 176.274 175.800 -0.073 0.000 1.082 53 F CA -0.403 57.548 58.000 -0.082 0.000 0.995 53 F CB 2.243 41.213 39.000 -0.049 0.000 1.170 53 F HN 0.683 nan 8.300 nan 0.000 0.478 54 A N 2.511 125.417 122.820 0.143 0.000 2.530 54 A HA 0.678 4.998 4.320 0.000 0.000 0.279 54 A C -1.366 176.294 177.584 0.127 0.000 1.109 54 A CA -0.666 51.456 52.037 0.141 0.000 0.763 54 A CB 0.440 19.478 19.000 0.063 0.000 1.257 54 A HN 0.698 nan 8.150 nan 0.000 0.424 55 V N 0.809 120.807 119.914 0.140 0.000 2.769 55 V HA 0.971 5.091 4.120 0.000 0.000 0.312 55 V C 1.101 177.161 176.094 -0.057 0.000 1.058 55 V CA 0.166 62.486 62.300 0.033 0.000 0.952 55 V CB 0.618 32.445 31.823 0.006 0.000 1.019 55 V HN 2.538 nan 8.190 nan 0.000 0.445 56 G N 3.334 112.088 108.800 -0.077 0.000 2.629 56 G HA2 -0.347 3.613 3.960 0.000 0.000 0.313 56 G HA3 -0.347 3.613 3.960 0.000 0.000 0.313 56 G C 0.866 175.692 174.900 -0.123 0.000 1.217 56 G CA 1.069 46.098 45.100 -0.118 0.000 0.994 56 G HN 0.914 nan 8.290 nan 0.000 0.549 57 R N -0.642 119.756 120.500 -0.170 0.000 2.119 57 R HA 0.170 4.510 4.340 0.000 0.000 0.222 57 R C 2.516 178.666 176.300 -0.250 0.000 1.088 57 R CA 1.251 57.210 56.100 -0.236 0.000 0.984 57 R CB -0.346 29.883 30.300 -0.118 0.000 0.884 57 R HN 0.683 nan 8.270 nan 0.000 0.447 58 Y N 0.909 121.192 120.300 -0.028 0.000 2.069 58 Y HA -0.357 4.193 4.550 0.000 0.000 0.278 58 Y C 2.543 178.486 175.900 0.072 0.000 1.175 58 Y CA 0.839 59.057 58.100 0.196 0.000 1.134 58 Y CB -0.346 38.234 38.460 0.200 0.000 0.965 58 Y HN 0.127 nan 8.280 nan 0.000 0.498 59 I N 0.832 121.496 120.570 0.157 0.000 2.151 59 I HA -0.310 3.860 4.170 0.000 0.000 0.243 59 I C 2.052 178.156 176.117 -0.022 0.000 1.080 59 I CA 1.763 63.097 61.300 0.057 0.000 1.339 59 I CB -0.585 37.424 38.000 0.015 0.000 1.039 59 I HN 0.105 nan 8.210 nan 0.000 0.409 60 E N 0.809 120.922 120.200 -0.146 0.000 2.130 60 E HA -0.232 4.118 4.350 0.000 0.000 0.196 60 E C 0.756 177.256 176.600 -0.167 0.000 0.998 60 E CA 1.827 58.103 56.400 -0.205 0.000 0.806 60 E CB -0.760 28.752 29.700 -0.315 0.000 0.738 60 E HN 0.947 nan 8.360 nan 0.000 0.459 61 H N -3.537 115.487 119.070 -0.078 0.000 2.616 61 H HA 0.477 5.033 4.556 0.000 0.000 0.229 61 H C -0.210 174.848 175.328 -0.449 0.000 1.418 61 H CA -0.646 55.260 56.048 -0.237 0.000 1.248 61 H CB -0.743 28.831 29.762 -0.314 0.000 1.822 61 H HN 0.053 nan 8.280 nan 0.000 0.522 62 Y N -1.190 119.208 120.300 0.163 0.000 2.694 62 Y HA -0.027 4.523 4.550 0.000 0.000 0.283 62 Y C 1.715 177.656 175.900 0.069 0.000 1.017 62 Y CA -0.247 57.911 58.100 0.097 0.000 1.076 62 Y CB 0.249 38.732 38.460 0.039 0.000 1.394 62 Y HN 0.241 nan 8.280 nan 0.000 0.537 63 L N 1.568 122.911 121.223 0.201 0.000 1.997 63 L HA -0.322 4.018 4.340 0.000 0.000 0.216 63 L C 2.223 179.156 176.870 0.105 0.000 1.074 63 L CA 2.643 57.541 54.840 0.097 0.000 0.763 63 L CB -0.188 41.888 42.059 0.028 0.000 0.890 63 L HN 0.444 nan 8.230 nan 0.000 0.434 64 E N -0.198 120.043 120.200 0.067 0.000 2.058 64 E HA -0.286 4.065 4.350 0.000 0.000 0.194 64 E C 1.959 178.588 176.600 0.048 0.000 0.997 64 E CA 1.772 58.189 56.400 0.028 0.000 0.801 64 E CB -0.056 29.653 29.700 0.015 0.000 0.746 64 E HN 0.505 nan 8.360 nan 0.000 0.450 65 E N -0.406 119.856 120.200 0.103 0.000 2.077 65 E HA -0.183 4.167 4.350 0.000 0.000 0.193 65 E C 1.865 178.532 176.600 0.112 0.000 0.989 65 E CA 1.044 57.508 56.400 0.106 0.000 0.800 65 E CB -0.272 29.517 29.700 0.147 0.000 0.746 65 E HN 0.312 nan 8.360 nan 0.000 0.452 66 F N 1.710 121.669 119.950 0.014 0.000 2.025 66 F HA -0.274 4.253 4.527 0.000 0.000 0.297 66 F C 2.027 177.766 175.800 -0.103 0.000 1.132 66 F CA 1.631 59.626 58.000 -0.009 0.000 1.191 66 F CB -0.323 38.644 39.000 -0.056 0.000 0.963 66 F HN -0.079 nan 8.300 nan 0.000 0.481 67 L N -0.514 120.690 121.223 -0.031 0.000 2.042 67 L HA -0.251 4.089 4.340 0.000 0.000 0.210 67 L C 2.327 178.984 176.870 -0.355 0.000 1.076 67 L CA 1.872 56.499 54.840 -0.356 0.000 0.749 67 L CB -1.245 40.640 42.059 -0.290 0.000 0.893 67 L HN 0.232 nan 8.230 nan 0.000 0.432 68 T N -0.845 113.600 114.554 -0.182 0.000 2.821 68 T HA -0.149 4.201 4.350 0.000 0.000 0.267 68 T C 2.142 176.759 174.700 -0.139 0.000 1.046 68 T CA 1.558 63.577 62.100 -0.136 0.000 1.139 68 T CB -0.163 68.670 68.868 -0.059 0.000 0.871 68 T HN 0.557 nan 8.240 nan 0.000 0.454 69 S N 2.009 117.650 115.700 -0.099 0.000 2.357 69 S HA 0.099 4.569 4.470 0.000 0.000 0.221 69 S C 2.490 176.981 174.600 -0.182 0.000 1.031 69 S CA 0.807 59.018 58.200 0.017 0.000 0.982 69 S CB -0.727 62.593 63.200 0.200 0.000 0.853 69 S HN 0.456 nan 8.310 nan 0.000 0.458 70 A N 3.283 125.784 122.820 -0.531 0.000 1.883 70 A HA -0.195 4.125 4.320 0.000 0.000 0.217 70 A C 2.216 179.513 177.584 -0.479 0.000 1.186 70 A CA 1.813 53.177 52.037 -1.123 0.000 0.624 70 A CB -1.337 16.869 19.000 -1.322 0.000 0.822 70 A HN 0.743 nan 8.150 nan 0.000 0.444 71 N N -0.538 117.986 118.700 -0.293 0.000 2.443 71 N HA -0.167 4.573 4.740 0.000 0.000 0.184 71 N C 1.593 177.023 175.510 -0.133 0.000 1.037 71 N CA 1.544 54.564 53.050 -0.051 0.000 0.896 71 N CB -0.120 38.335 38.487 -0.052 0.000 0.959 71 N HN 0.654 nan 8.380 nan 0.000 0.442 72 K N -1.176 119.058 120.400 -0.277 0.000 2.335 72 K HA 0.016 4.336 4.320 0.000 0.000 0.195 72 K C 0.849 177.109 176.600 -0.567 0.000 1.058 72 K CA 0.305 56.341 56.287 -0.418 0.000 0.988 72 K CB 0.258 32.441 32.500 -0.530 0.000 0.880 72 K HN 0.269 nan 8.250 nan 0.000 0.513 73 H N -1.680 117.340 119.070 -0.083 0.000 3.205 73 H HA 0.069 4.625 4.556 0.000 0.000 0.252 73 H C 0.276 175.612 175.328 0.013 0.000 1.015 73 H CA -0.316 55.736 56.048 0.007 0.000 1.192 73 H CB 0.131 29.977 29.762 0.141 0.000 1.474 73 H HN 0.026 nan 8.280 nan 0.000 0.484 77 G N 1.929 110.727 108.800 -0.002 0.000 2.159 77 G HA2 -0.185 3.775 3.960 0.000 0.000 0.256 77 G HA3 -0.185 3.775 3.960 0.000 0.000 0.256 77 G C -0.039 174.645 174.900 -0.361 0.000 0.977 77 G CA 0.687 45.709 45.100 -0.130 0.000 0.652 77 G HN 1.043 nan 8.290 nan 0.000 0.531 78 H N -0.668 118.349 119.070 -0.088 0.000 2.851 78 H HA 0.315 4.871 4.556 0.000 0.000 0.372 78 H C -2.793 172.459 175.328 -0.127 0.000 1.158 78 H CA -1.935 54.056 56.048 -0.096 0.000 1.159 78 H CB 2.144 31.837 29.762 -0.116 0.000 1.757 78 H HN -0.033 nan 8.280 nan 0.000 0.546 79 P HA -0.032 nan 4.420 nan 0.000 0.257 79 P C -0.615 176.623 177.300 -0.103 0.000 1.189 79 P CA 0.343 63.411 63.100 -0.053 0.000 0.780 79 P CB 0.233 31.916 31.700 -0.029 0.000 0.772 80 V N 6.411 126.211 119.914 -0.190 0.000 2.540 80 V HA 0.382 4.502 4.120 0.000 0.000 0.302 80 V C 0.134 175.958 176.094 -0.449 0.000 1.035 80 V CA -0.541 61.571 62.300 -0.313 0.000 0.873 80 V CB 1.937 33.506 31.823 -0.423 0.000 0.992 80 V HN 0.259 nan 8.190 nan 0.000 0.428 81 I N 4.848 125.168 120.570 -0.416 0.000 2.378 81 I HA 0.461 4.631 4.170 0.000 0.000 0.291 81 I C -0.510 175.236 176.117 -0.619 0.000 0.992 81 I CA -0.054 60.947 61.300 -0.499 0.000 1.154 81 I CB 1.322 39.049 38.000 -0.455 0.000 1.315 81 I HN 0.368 nan 8.210 nan 0.000 0.448 82 F N 5.865 125.690 119.950 -0.209 0.000 2.405 82 F HA 0.409 4.936 4.527 -0.000 0.000 0.355 82 F C -0.441 175.246 175.800 -0.188 0.000 1.121 82 F CA -0.591 57.338 58.000 -0.119 0.000 1.112 82 F CB 0.666 39.660 39.000 -0.009 0.000 1.126 82 F HN 0.298 nan 8.300 nan 0.000 0.481 83 Y N 4.673 125.166 120.300 0.321 0.000 2.385 83 Y HA 0.491 5.041 4.550 0.000 0.000 0.341 83 Y C 0.240 176.203 175.900 0.104 0.000 0.965 83 Y CA -0.594 57.644 58.100 0.229 0.000 1.180 83 Y CB 0.509 39.114 38.460 0.242 0.000 1.139 83 Y HN 0.400 nan 8.280 nan 0.000 0.502 87 D N 0.036 120.459 120.400 0.039 0.000 2.338 87 D HA -0.021 4.619 4.640 0.000 0.000 0.208 87 D C 0.885 177.197 176.300 0.020 0.000 0.997 87 D CA 1.126 55.146 54.000 0.033 0.000 0.880 87 D CB 0.539 41.351 40.800 0.021 0.000 0.980 87 D HN 0.624 nan 8.370 nan 0.000 0.509 88 D N 0.273 120.680 120.400 0.012 0.000 2.735 88 D HA -0.036 4.604 4.640 0.000 0.000 0.267 88 D C 1.604 177.910 176.300 0.010 0.000 1.081 88 D CA 1.448 55.452 54.000 0.006 0.000 0.980 88 D CB 1.052 41.849 40.800 -0.005 0.000 1.129 88 D HN -0.013 nan 8.370 nan 0.000 0.459 89 V N 0.286 120.206 119.914 0.010 0.000 0.492 89 V HA -0.383 3.737 4.120 0.000 0.000 0.092 89 V C 2.006 178.106 176.094 0.009 0.000 2.354 89 V CA 2.224 64.532 62.300 0.013 0.000 3.624 89 V CB -1.972 29.862 31.823 0.017 0.000 0.908 89 V HN 0.426 nan 8.190 nan 0.000 0.952 90 S N 1.784 117.487 115.700 0.005 0.000 2.571 90 S HA -0.023 4.447 4.470 0.000 0.000 0.245 90 S C 0.734 175.333 174.600 -0.002 0.000 0.976 90 S CA 1.524 59.725 58.200 0.002 0.000 0.954 90 S CB -0.276 62.924 63.200 -0.000 0.000 0.756 90 S HN 0.773 nan 8.310 nan 0.000 0.535 94 L N 4.409 125.606 121.223 -0.043 0.000 2.334 94 L HA 0.261 4.601 4.340 0.000 0.000 0.286 94 L C 0.958 177.789 176.870 -0.064 0.000 1.108 94 L CA -0.423 54.387 54.840 -0.050 0.000 0.875 94 L CB 0.327 42.405 42.059 0.031 0.000 1.246 94 L HN 0.428 nan 8.230 nan 0.000 0.439 95 I N 0.562 121.057 120.570 -0.124 0.000 2.612 95 I HA 0.354 4.524 4.170 0.000 0.000 0.295 95 I C 0.269 176.341 176.117 -0.076 0.000 1.011 95 I CA -0.563 60.681 61.300 -0.094 0.000 1.326 95 I CB 1.024 38.953 38.000 -0.118 0.000 1.427 95 I HN 0.589 nan 8.210 nan 0.000 0.537 96 E N 4.585 124.760 120.200 -0.041 0.000 2.360 96 E HA 0.323 4.673 4.350 0.000 0.000 0.269 96 E C -1.211 175.378 176.600 -0.018 0.000 1.022 96 E CA -0.419 55.972 56.400 -0.014 0.000 0.887 96 E CB 0.839 30.534 29.700 -0.008 0.000 0.990 96 E HN 0.627 nan 8.360 nan 0.000 0.426 97 L N 2.966 124.201 121.223 0.019 0.000 2.334 97 L HA 0.563 4.903 4.340 0.000 0.000 0.270 97 L C 0.761 177.649 176.870 0.030 0.000 1.018 97 L CA -0.717 54.148 54.840 0.042 0.000 0.811 97 L CB 1.758 43.885 42.059 0.113 0.000 1.271 97 L HN 0.689 nan 8.230 nan 0.000 0.443 98 G N 0.507 109.321 108.800 0.023 0.000 2.795 98 G HA2 0.566 4.526 3.960 0.000 0.000 0.267 98 G HA3 0.566 4.526 3.960 0.000 0.000 0.267 98 G C -2.741 172.157 174.900 -0.002 0.000 1.362 98 G CA -1.321 43.780 45.100 0.002 0.000 1.048 98 G HN 0.324 nan 8.290 nan 0.000 0.547 99 P HA 0.186 nan 4.420 nan 0.000 0.265 99 P C -0.021 177.257 177.300 -0.037 0.000 1.187 99 P CA 0.016 63.101 63.100 -0.026 0.000 0.766 99 P CB 0.465 32.147 31.700 -0.031 0.000 0.820 100 L N -0.042 121.155 121.223 -0.044 0.000 4.232 100 L HA -0.243 4.097 4.340 0.000 0.000 0.415 100 L C 0.164 176.982 176.870 -0.087 0.000 1.168 100 L CA 1.404 56.206 54.840 -0.063 0.000 0.966 100 L CB -2.186 39.832 42.059 -0.069 0.000 2.052 100 L HN 0.561 nan 8.230 nan 0.000 0.887 101 R N -0.692 119.769 120.500 -0.064 0.000 2.686 101 R HA 0.871 5.211 4.340 0.000 0.000 0.286 101 R C 0.052 176.341 176.300 -0.018 0.000 0.969 101 R CA 0.283 56.330 56.100 -0.088 0.000 0.898 101 R CB 2.311 32.618 30.300 0.011 0.000 1.183 101 R HN 0.245 nan 8.270 nan 0.000 0.456 102 S N 1.267 116.949 115.700 -0.030 0.000 2.636 102 S HA 0.798 5.268 4.470 0.000 0.000 0.268 102 S C -1.321 173.378 174.600 0.165 0.000 1.159 102 S CA -0.964 57.283 58.200 0.080 0.000 0.815 102 S CB 1.181 64.358 63.200 -0.038 0.000 1.130 102 S HN 0.588 nan 8.310 nan 0.000 0.471 103 F N -1.069 118.829 119.950 -0.088 0.000 2.779 103 F HA 0.884 5.411 4.527 0.000 0.000 0.316 103 F C -1.803 173.913 175.800 -0.141 0.000 1.164 103 F CA -1.117 56.819 58.000 -0.106 0.000 0.924 103 F CB 1.122 40.148 39.000 0.044 0.000 1.348 103 F HN 0.966 nan 8.300 nan 0.000 0.467 104 K N 0.952 121.210 120.400 -0.236 0.000 2.502 104 K HA 0.815 5.135 4.320 0.000 0.000 0.257 104 K C -2.273 174.137 176.600 -0.317 0.000 0.938 104 K CA -0.979 55.032 56.287 -0.458 0.000 0.819 104 K CB 2.598 34.849 32.500 -0.414 0.000 1.333 104 K HN 0.604 nan 8.250 nan 0.000 0.434 105 V N 1.804 121.452 119.914 -0.445 0.000 2.769 105 V HA 0.601 4.721 4.120 0.000 0.000 0.312 105 V C -1.020 174.718 176.094 -0.593 0.000 1.058 105 V CA -0.724 61.395 62.300 -0.302 0.000 0.952 105 V CB 1.014 32.809 31.823 -0.047 0.000 1.019 105 V HN 0.713 nan 8.190 nan 0.000 0.445 106 F N 1.435 121.402 119.950 0.027 0.000 2.561 106 F HA 0.496 5.023 4.527 0.000 0.000 0.313 106 F C -0.088 175.710 175.800 -0.002 0.000 1.126 106 F CA -0.927 57.090 58.000 0.027 0.000 0.918 106 F CB 2.124 41.157 39.000 0.055 0.000 1.199 106 F HN 0.347 nan 8.300 nan 0.000 0.444 107 K N 4.198 124.729 120.400 0.218 0.000 2.310 107 K HA 0.394 4.714 4.320 0.000 0.000 0.290 107 K C -1.153 175.521 176.600 0.123 0.000 1.077 107 K CA -0.069 56.291 56.287 0.123 0.000 0.922 107 K CB 0.226 32.782 32.500 0.092 0.000 1.057 107 K HN 0.546 nan 8.250 nan 0.000 0.479 108 I N 3.870 124.497 120.570 0.095 0.000 2.562 108 I HA 0.265 4.435 4.170 0.000 0.000 0.301 108 I C -0.564 175.598 176.117 0.076 0.000 1.003 108 I CA -0.944 60.416 61.300 0.099 0.000 1.127 108 I CB 1.736 39.812 38.000 0.127 0.000 1.304 108 I HN 0.743 nan 8.210 nan 0.000 0.446 109 K N 8.436 128.876 120.400 0.066 0.000 2.349 109 K HA 0.349 4.669 4.320 0.000 0.000 0.288 109 K C -2.344 174.278 176.600 0.036 0.000 1.058 109 K CA -1.053 55.259 56.287 0.042 0.000 0.953 109 K CB 0.669 33.189 32.500 0.032 0.000 0.997 109 K HN 0.364 nan 8.250 nan 0.000 0.477 110 P HA 0.192 nan 4.420 nan 0.000 0.278 110 P C -0.753 176.532 177.300 -0.024 0.000 1.266 110 P CA -0.145 62.952 63.100 -0.005 0.000 0.807 110 P CB 1.048 32.736 31.700 -0.019 0.000 1.094 111 E N -1.617 118.551 120.200 -0.053 0.000 2.626 111 E HA 0.073 4.423 4.350 0.000 0.000 0.198 111 E C -0.578 175.953 176.600 -0.116 0.000 0.943 111 E CA -0.479 55.881 56.400 -0.067 0.000 1.515 111 E CB 0.076 29.746 29.700 -0.051 0.000 1.677 111 E HN 0.252 nan 8.360 nan 0.000 0.897 112 K N 1.390 121.701 120.400 -0.148 0.000 6.958 112 K HA -0.225 4.095 4.320 0.000 0.000 0.740 112 K C -0.384 176.015 176.600 -0.335 0.000 2.386 112 K CA 1.194 57.349 56.287 -0.221 0.000 1.731 112 K CB -0.443 31.944 32.500 -0.188 0.000 1.907 112 K HN 0.418 nan 8.250 nan 0.000 0.304 113 R N 0.935 121.127 120.500 -0.514 0.000 4.937 113 R HA 0.024 4.364 4.340 0.000 0.000 0.234 113 R C 0.078 175.739 176.300 -1.066 0.000 0.891 113 R CA -0.108 55.388 56.100 -1.007 0.000 0.581 113 R CB -0.590 29.292 30.300 -0.697 0.000 2.104 113 R HN 0.598 nan 8.270 nan 0.000 0.358 114 W N -0.261 120.969 121.300 -0.116 0.000 4.317 114 W HA 0.027 4.687 4.660 0.000 0.000 0.165 114 W C 1.371 177.622 176.519 -0.447 0.000 1.029 114 W CA 0.592 57.770 57.345 -0.279 0.000 1.599 114 W CB -0.529 28.768 29.460 -0.272 0.000 0.562 114 W HN 0.470 nan 8.180 nan 0.000 0.988 115 Q N 2.428 122.292 119.800 0.108 0.000 2.576 115 Q HA -0.112 4.228 4.340 0.000 0.000 0.218 115 Q C 0.346 176.387 176.000 0.069 0.000 0.983 115 Q CA 2.358 58.272 55.803 0.184 0.000 0.920 115 Q CB -0.497 28.395 28.738 0.256 0.000 0.973 115 Q HN 0.380 nan 8.270 nan 0.000 0.528 116 D N -0.883 119.501 120.400 -0.028 0.000 3.000 116 D HA 0.051 4.692 4.640 0.000 0.000 0.190 116 D C 1.374 177.643 176.300 -0.052 0.000 1.503 116 D CA -0.331 53.656 54.000 -0.022 0.000 1.496 116 D CB -0.609 40.158 40.800 -0.055 0.000 1.163 116 D HN 0.005 nan 8.370 nan 0.000 0.231 117 I N 1.180 121.696 120.570 -0.091 0.000 2.182 117 I HA -0.191 3.979 4.170 0.000 0.000 0.248 117 I C 0.939 176.991 176.117 -0.109 0.000 1.073 117 I CA 1.329 62.580 61.300 -0.083 0.000 1.335 117 I CB -1.141 36.810 38.000 -0.082 0.000 1.031 117 I HN 0.047 nan 8.210 nan 0.000 0.420 124 T N 2.630 117.095 114.554 -0.148 0.000 2.665 124 T HA -0.112 4.238 4.350 0.000 0.000 0.268 124 T C 1.807 176.567 174.700 0.100 0.000 1.035 124 T CA 2.047 64.176 62.100 0.049 0.000 1.151 124 T CB -0.249 68.742 68.868 0.205 0.000 0.862 124 T HN 0.239 nan 8.240 nan 0.000 0.438 125 I N 1.015 121.631 120.570 0.077 0.000 2.208 125 I HA -0.161 4.009 4.170 0.000 0.000 0.245 125 I C 2.865 178.960 176.117 -0.038 0.000 1.097 125 I CA 1.456 62.781 61.300 0.041 0.000 1.363 125 I CB -0.740 37.294 38.000 0.056 0.000 1.051 125 I HN 0.325 nan 8.210 nan 0.000 0.413 126 G N 0.182 108.941 108.800 -0.069 0.000 2.402 126 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 126 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 126 G C 1.495 176.325 174.900 -0.117 0.000 1.162 126 G CA 0.452 45.492 45.100 -0.100 0.000 0.777 126 G HN 0.414 nan 8.290 nan 0.000 0.539 127 E N -0.072 120.063 120.200 -0.108 0.000 2.097 127 E HA -0.195 4.155 4.350 0.000 0.000 0.196 127 E C 2.225 178.707 176.600 -0.196 0.000 1.000 127 E CA 1.266 57.584 56.400 -0.137 0.000 0.804 127 E CB -0.199 29.425 29.700 -0.127 0.000 0.740 127 E HN 0.575 nan 8.360 nan 0.000 0.454 128 H N 0.059 118.967 119.070 -0.269 0.000 2.403 128 H HA 0.034 4.590 4.556 0.000 0.000 0.298 128 H C 2.024 176.993 175.328 -0.598 0.000 1.059 128 H CA 0.932 56.728 56.048 -0.419 0.000 1.363 128 H CB 0.047 29.552 29.762 -0.428 0.000 1.410 128 H HN 0.078 nan 8.280 nan 0.000 0.528 129 I N -0.533 119.852 120.570 -0.308 0.000 2.127 129 I HA -0.281 3.889 4.170 0.000 0.000 0.241 129 I C 2.498 178.411 176.117 -0.339 0.000 1.075 129 I CA 1.373 62.467 61.300 -0.344 0.000 1.334 129 I CB -0.314 37.554 38.000 -0.220 0.000 1.040 129 I HN 0.192 nan 8.210 nan 0.000 0.405 130 V N 0.829 120.595 119.914 -0.248 0.000 2.407 130 V HA -0.271 3.849 4.120 0.000 0.000 0.248 130 V C 2.500 178.480 176.094 -0.189 0.000 1.055 130 V CA 2.139 64.314 62.300 -0.208 0.000 1.049 130 V CB -0.389 31.354 31.823 -0.134 0.000 0.662 130 V HN 0.427 nan 8.190 nan 0.000 0.455 131 A N -0.130 122.576 122.820 -0.190 0.000 1.898 131 A HA -0.140 4.180 4.320 0.000 0.000 0.216 131 A C 2.111 179.729 177.584 0.056 0.000 1.181 131 A CA 1.982 53.971 52.037 -0.080 0.000 0.620 131 A CB -0.473 18.452 19.000 -0.126 0.000 0.819 131 A HN 0.975 nan 8.150 nan 0.000 0.442 132 H N -3.995 115.037 119.070 -0.062 0.000 2.950 132 H HA 0.194 4.750 4.556 0.000 0.000 0.202 132 H C 1.713 177.029 175.328 -0.019 0.000 0.893 132 H CA 0.491 56.571 56.048 0.054 0.000 0.931 132 H CB -0.616 29.210 29.762 0.107 0.000 1.158 132 H HN 0.315 nan 8.280 nan 0.000 0.545 133 I N 3.035 123.177 120.570 -0.713 0.000 2.194 133 I HA -0.340 3.830 4.170 0.000 0.000 0.246 133 I C 2.977 178.966 176.117 -0.214 0.000 1.093 133 I CA 2.387 63.441 61.300 -0.410 0.000 1.355 133 I CB -0.404 37.218 38.000 -0.630 0.000 1.046 133 I HN 0.381 nan 8.210 nan 0.000 0.413 134 Q N 0.862 120.463 119.800 -0.332 0.000 2.181 134 Q HA -0.247 4.093 4.340 0.000 0.000 0.205 134 Q C 1.572 177.440 176.000 -0.219 0.000 0.980 134 Q CA 1.974 57.591 55.803 -0.310 0.000 0.862 134 Q CB -0.696 27.789 28.738 -0.422 0.000 0.905 134 Q HN 0.630 nan 8.270 nan 0.000 0.429 135 H N 0.118 119.176 119.070 -0.021 0.000 2.551 135 H HA 0.109 4.665 4.556 0.000 0.000 0.266 135 H C 0.780 176.130 175.328 0.037 0.000 0.977 135 H CA 0.838 56.891 56.048 0.008 0.000 1.163 135 H CB 0.475 30.253 29.762 0.026 0.000 1.381 135 H HN 0.501 nan 8.280 nan 0.000 0.581 136 E N -0.009 120.285 120.200 0.156 0.000 2.490 136 E HA 0.184 4.534 4.350 0.000 0.000 0.209 136 E C -0.413 176.258 176.600 0.118 0.000 0.971 136 E CA 0.040 56.540 56.400 0.166 0.000 0.988 136 E CB 1.624 31.494 29.700 0.284 0.000 1.029 136 E HN -0.001 nan 8.360 nan 0.000 0.496 137 V N 1.044 121.000 119.914 0.070 0.000 3.114 137 V HA 0.085 4.205 4.120 0.000 0.000 0.308 137 V C -0.356 175.690 176.094 -0.080 0.000 1.168 137 V CA -0.655 61.665 62.300 0.033 0.000 1.015 137 V CB 2.401 34.296 31.823 0.121 0.000 1.050 137 V HN -0.005 nan 8.190 nan 0.000 0.433 138 D N 1.230 121.539 120.400 -0.152 0.000 2.277 138 D HA 0.171 4.811 4.640 0.000 0.000 0.209 138 D C -0.324 175.523 176.300 -0.756 0.000 0.970 138 D CA 1.421 55.163 54.000 -0.430 0.000 0.874 138 D CB 0.591 41.115 40.800 -0.460 0.000 0.982 138 D HN 0.369 nan 8.370 nan 0.000 0.504 139 F N 0.457 120.356 119.950 -0.084 0.000 2.574 139 F HA 0.332 4.859 4.527 0.000 0.000 0.313 139 F C -0.562 175.173 175.800 -0.108 0.000 1.130 139 F CA -1.199 56.718 58.000 -0.139 0.000 0.936 139 F CB 2.197 41.085 39.000 -0.187 0.000 1.219 139 F HN -0.310 nan 8.300 nan 0.000 0.445 140 L N 3.455 124.675 121.223 -0.006 0.000 2.334 140 L HA 0.723 5.063 4.340 0.000 0.000 0.276 140 L C -1.806 174.921 176.870 -0.239 0.000 1.014 140 L CA -0.617 54.209 54.840 -0.023 0.000 0.815 140 L CB 1.200 43.234 42.059 -0.041 0.000 1.268 140 L HN 0.432 nan 8.230 nan 0.000 0.428 141 F N 3.303 123.312 119.950 0.097 0.000 2.529 141 F HA 0.603 5.130 4.527 0.000 0.000 0.320 141 F C 0.035 175.753 175.800 -0.136 0.000 1.118 141 F CA -0.351 57.637 58.000 -0.020 0.000 0.915 141 F CB 1.691 40.728 39.000 0.062 0.000 1.161 141 F HN 0.514 nan 8.300 nan 0.000 0.445 145 V N -0.175 119.421 119.914 -0.529 0.000 2.332 145 V HA -0.224 3.896 4.120 0.000 0.000 0.248 145 V C 1.450 177.295 176.094 -0.415 0.000 1.055 145 V CA 1.892 63.830 62.300 -0.604 0.000 1.038 145 V CB -0.718 30.881 31.823 -0.374 0.000 0.651 145 V HN 0.711 nan 8.190 nan 0.000 0.450 146 D N 0.478 120.485 120.400 -0.655 0.000 2.629 146 D HA -0.047 4.593 4.640 0.000 0.000 0.259 146 D C 0.472 176.542 176.300 -0.383 0.000 1.305 146 D CA 0.242 53.736 54.000 -0.843 0.000 0.937 146 D CB -0.265 39.848 40.800 -1.145 0.000 1.055 146 D HN 0.652 nan 8.370 nan 0.000 0.471 147 Q N -0.847 118.866 119.800 -0.145 0.000 2.445 147 Q HA 0.676 5.016 4.340 0.000 0.000 0.281 147 Q C -1.180 174.848 176.000 0.048 0.000 1.101 147 Q CA -1.185 54.580 55.803 -0.064 0.000 0.833 147 Q CB 3.087 31.752 28.738 -0.122 0.000 1.416 147 Q HN -0.020 nan 8.270 nan 0.000 0.451 148 V N 1.687 121.577 119.914 -0.040 0.000 2.610 148 V HA 0.309 4.429 4.120 0.000 0.000 0.298 148 V C -1.196 174.857 176.094 -0.069 0.000 1.067 148 V CA -0.673 61.629 62.300 0.003 0.000 0.894 148 V CB 1.006 32.875 31.823 0.078 0.000 1.015 148 V HN 0.613 nan 8.190 nan 0.000 0.432 149 F N 2.978 122.880 119.950 -0.080 0.000 2.578 149 F HA 0.164 4.691 4.527 0.000 0.000 0.376 149 F C 1.329 177.076 175.800 -0.088 0.000 1.085 149 F CA 0.572 58.546 58.000 -0.044 0.000 1.260 149 F CB 0.811 39.824 39.000 0.021 0.000 1.095 149 F HN 0.538 nan 8.300 nan 0.000 0.573 150 Q N 0.520 120.260 119.800 -0.101 0.000 2.423 150 Q HA 0.137 4.477 4.340 0.000 0.000 0.231 150 Q C -0.247 175.369 176.000 -0.640 0.000 0.894 150 Q CA 0.576 56.236 55.803 -0.240 0.000 0.938 150 Q CB 0.647 29.345 28.738 -0.068 0.000 1.079 150 Q HN 0.674 nan 8.270 nan 0.000 0.552 151 D N -1.295 118.771 120.400 -0.557 0.000 2.677 151 D HA 0.170 4.810 4.640 0.000 0.000 0.298 151 D C -1.126 175.174 176.300 0.000 0.000 1.250 151 D CA -0.549 53.224 54.000 -0.378 0.000 0.888 151 D CB 1.298 42.023 40.800 -0.124 0.000 1.397 151 D HN -0.143 nan 8.370 nan 0.000 0.461 152 K N 1.082 121.591 120.400 0.181 0.000 2.441 152 K HA -0.062 4.258 4.320 0.000 0.000 0.273 152 K C -0.044 176.699 176.600 0.238 0.000 1.090 152 K CA 0.666 57.104 56.287 0.252 0.000 1.158 152 K CB 0.021 32.641 32.500 0.201 0.000 0.847 152 K HN 0.241 nan 8.250 nan 0.000 0.483 153 F N 3.414 123.485 119.950 0.203 0.000 2.438 153 F HA 0.248 4.775 4.527 0.000 0.000 0.315 153 F C 0.827 176.712 175.800 0.143 0.000 1.258 153 F CA -0.772 57.383 58.000 0.259 0.000 1.180 153 F CB 0.223 39.542 39.000 0.531 0.000 1.412 153 F HN 0.604 nan 8.300 nan 0.000 0.544 154 G N 0.569 109.490 108.800 0.203 0.000 2.525 154 G HA2 0.129 4.089 3.960 0.000 0.000 0.276 154 G HA3 0.129 4.089 3.960 0.000 0.000 0.276 154 G C 0.979 175.816 174.900 -0.105 0.000 1.388 154 G CA 0.053 45.172 45.100 0.031 0.000 1.050 154 G HN 0.453 nan 8.290 nan 0.000 0.520 155 V N -0.797 118.991 119.914 -0.211 0.000 3.383 155 V HA -0.016 4.104 4.120 0.000 0.000 0.272 155 V C 2.119 178.012 176.094 -0.335 0.000 1.181 155 V CA 1.875 63.973 62.300 -0.337 0.000 1.171 155 V CB -0.696 30.911 31.823 -0.360 0.000 0.800 155 V HN 0.726 nan 8.190 nan 0.000 0.515 156 E N 0.799 120.805 120.200 -0.322 0.000 2.418 156 E HA -0.134 4.216 4.350 0.000 0.000 0.197 156 E C 1.581 177.867 176.600 -0.524 0.000 1.026 156 E CA 1.365 57.480 56.400 -0.476 0.000 0.862 156 E CB -0.743 28.721 29.700 -0.394 0.000 0.799 156 E HN 0.579 nan 8.360 nan 0.000 0.518 157 T N 1.011 115.315 114.554 -0.418 0.000 3.067 157 T HA 0.094 4.444 4.350 0.000 0.000 0.261 157 T C 0.578 175.167 174.700 -0.184 0.000 1.110 157 T CA -0.262 61.644 62.100 -0.325 0.000 1.113 157 T CB -0.027 68.741 68.868 -0.166 0.000 0.917 157 T HN -0.009 nan 8.240 nan 0.000 0.499 158 L N 1.364 122.354 121.223 -0.389 0.000 2.467 158 L HA 0.522 4.862 4.340 0.000 0.000 0.270 158 L C 0.980 177.524 176.870 -0.543 0.000 1.205 158 L CA 0.697 55.117 54.840 -0.701 0.000 0.828 158 L CB -0.051 41.212 42.059 -1.328 0.000 1.101 158 L HN 0.305 nan 8.230 nan 0.000 0.479 159 G N 1.167 109.649 108.800 -0.530 0.000 2.355 159 G HA2 0.163 4.123 3.960 0.000 0.000 0.296 159 G HA3 0.163 4.123 3.960 0.000 0.000 0.296 159 G C 0.094 175.035 174.900 0.068 0.000 1.507 159 G CA -0.099 44.919 45.100 -0.136 0.000 0.823 159 G HN 0.545 nan 8.290 nan 0.000 0.569 160 E N -0.588 119.701 120.200 0.149 0.000 2.118 160 E HA -0.055 4.295 4.350 0.000 0.000 0.195 160 E C 0.953 177.616 176.600 0.105 0.000 0.992 160 E CA 1.644 58.142 56.400 0.163 0.000 0.804 160 E CB -0.015 29.763 29.700 0.131 0.000 0.741 160 E HN 0.759 nan 8.360 nan 0.000 0.458 161 S N -0.291 115.442 115.700 0.055 0.000 2.706 161 S HA 0.448 4.918 4.470 0.000 0.000 0.270 161 S C -0.832 173.733 174.600 -0.058 0.000 1.163 161 S CA -1.123 57.100 58.200 0.039 0.000 1.042 161 S CB 1.623 64.868 63.200 0.075 0.000 1.079 161 S HN -0.011 nan 8.310 nan 0.000 0.474 162 V N 2.335 122.232 119.914 -0.028 0.000 2.483 162 V HA 0.905 5.025 4.120 0.000 0.000 0.295 162 V C 0.389 176.482 176.094 -0.002 0.000 1.035 162 V CA -0.321 61.955 62.300 -0.039 0.000 0.896 162 V CB 1.406 33.272 31.823 0.071 0.000 0.986 162 V HN 1.188 nan 8.190 nan 0.000 0.447 163 A N 3.808 126.517 122.820 -0.184 0.000 2.374 163 A HA 0.790 5.110 4.320 0.000 0.000 0.317 163 A C -0.779 176.827 177.584 0.035 0.000 1.094 163 A CA -0.670 51.282 52.037 -0.141 0.000 0.765 163 A CB 1.866 20.291 19.000 -0.958 0.000 1.268 163 A HN 0.603 nan 8.150 nan 0.000 0.438 164 Q N 0.900 120.834 119.800 0.223 0.000 2.245 164 Q HA 0.488 4.828 4.340 0.000 0.000 0.256 164 Q C -1.210 174.969 176.000 0.299 0.000 0.942 164 Q CA -0.371 55.562 55.803 0.216 0.000 0.896 164 Q CB 1.583 30.478 28.738 0.261 0.000 1.272 164 Q HN 0.728 nan 8.270 nan 0.000 0.442 165 L N 3.185 124.519 121.223 0.184 0.000 2.265 165 L HA 0.185 4.525 4.340 0.000 0.000 0.288 165 L C 0.662 177.672 176.870 0.234 0.000 1.058 165 L CA -0.430 54.527 54.840 0.195 0.000 0.809 165 L CB 1.042 43.155 42.059 0.090 0.000 1.179 165 L HN 0.411 nan 8.230 nan 0.000 0.429 166 Q N 2.239 122.183 119.800 0.240 0.000 2.247 166 Q HA -0.026 4.314 4.340 0.000 0.000 0.288 166 Q C 0.907 177.057 176.000 0.250 0.000 1.079 166 Q CA 0.471 56.383 55.803 0.182 0.000 0.932 166 Q CB 1.478 30.370 28.738 0.257 0.000 1.133 166 Q HN 0.829 nan 8.270 nan 0.000 0.377 167 A N 4.762 127.674 122.820 0.152 0.000 1.958 167 A HA -0.220 4.100 4.320 0.000 0.000 0.221 167 A C 1.395 178.954 177.584 -0.042 0.000 1.178 167 A CA 1.708 53.725 52.037 -0.032 0.000 0.642 167 A CB -0.613 18.009 19.000 -0.629 0.000 0.816 167 A HN 0.886 nan 8.150 nan 0.000 0.453 168 W N -1.709 119.450 121.300 -0.234 0.000 2.444 168 W HA 0.014 4.674 4.660 0.000 0.000 0.308 168 W C 1.800 178.202 176.519 -0.195 0.000 1.183 168 W CA 0.555 57.640 57.345 -0.432 0.000 1.340 168 W CB -0.891 27.984 29.460 -0.975 0.000 1.138 168 W HN 0.432 nan 8.180 nan 0.000 0.510 169 W N 0.570 122.133 121.300 0.437 0.000 3.434 169 W HA 0.058 4.718 4.660 0.000 0.000 0.297 169 W C 1.526 178.312 176.519 0.444 0.000 1.295 169 W CA -0.275 57.300 57.345 0.383 0.000 1.731 169 W CB -0.982 28.657 29.460 0.297 0.000 1.070 169 W HN 0.061 nan 8.180 nan 0.000 0.726 170 Y N -0.181 120.418 120.300 0.499 0.000 2.337 170 Y HA 0.119 4.669 4.550 0.000 0.000 0.293 170 Y C 2.078 178.255 175.900 0.461 0.000 1.123 170 Y CA 0.935 59.326 58.100 0.485 0.000 1.201 170 Y CB -0.650 38.066 38.460 0.425 0.000 1.011 170 Y HN -0.259 nan 8.280 nan 0.000 0.545 171 K N 1.666 121.908 120.400 -0.262 0.000 2.076 171 K HA 0.211 4.531 4.320 0.000 0.000 0.204 171 K C 1.384 178.043 176.600 0.098 0.000 1.051 171 K CA 0.798 56.968 56.287 -0.195 0.000 0.949 171 K CB -0.596 31.714 32.500 -0.316 0.000 0.726 171 K HN 0.451 nan 8.250 nan 0.000 0.443 172 A N 1.298 124.262 122.820 0.240 0.000 2.407 172 A HA 0.132 4.452 4.320 0.000 0.000 0.257 172 A C -0.206 177.438 177.584 0.100 0.000 1.131 172 A CA 0.565 52.736 52.037 0.222 0.000 0.803 172 A CB -0.205 19.024 19.000 0.382 0.000 1.083 172 A HN 0.503 nan 8.150 nan 0.000 0.512 173 D N -2.728 117.525 120.400 -0.244 0.000 2.527 173 D HA 0.545 5.186 4.640 0.000 0.000 0.233 173 D C -2.501 173.062 176.300 -1.228 0.000 1.063 173 D CA -1.692 51.991 54.000 -0.529 0.000 0.880 173 D CB 1.299 41.933 40.800 -0.277 0.000 1.457 173 D HN 0.085 nan 8.370 nan 0.000 0.475 174 P HA -0.302 nan 4.420 nan 0.000 0.228 174 P C 0.540 177.331 177.300 -0.848 0.000 1.153 174 P CA 1.361 63.736 63.100 -1.208 0.000 0.897 174 P CB -0.001 31.445 31.700 -0.423 0.000 0.782 175 N N -1.644 116.737 118.700 -0.531 0.000 2.467 175 N HA -0.043 4.697 4.740 0.000 0.000 0.184 175 N C 0.578 175.950 175.510 -0.230 0.000 1.106 175 N CA 0.800 53.722 53.050 -0.214 0.000 0.892 175 N CB -0.120 38.330 38.487 -0.062 0.000 0.969 175 N HN 0.294 nan 8.380 nan 0.000 0.454 176 D N -0.469 119.647 120.400 -0.473 0.000 2.398 176 D HA 0.081 4.721 4.640 0.000 0.000 0.210 176 D C 0.146 176.088 176.300 -0.598 0.000 1.094 176 D CA -0.124 53.610 54.000 -0.444 0.000 0.839 176 D CB 0.366 40.929 40.800 -0.394 0.000 0.963 176 D HN 0.163 nan 8.370 nan 0.000 0.506 177 F N 2.114 121.647 119.950 -0.696 0.000 2.543 177 F HA -0.009 4.518 4.527 0.000 0.000 0.375 177 F C 1.935 177.252 175.800 -0.806 0.000 1.075 177 F CA -0.233 57.225 58.000 -0.903 0.000 1.225 177 F CB 0.861 39.283 39.000 -0.962 0.000 1.099 177 F HN -0.195 nan 8.300 nan 0.000 0.561 178 T N 2.828 117.008 114.554 -0.624 0.000 3.802 178 T HA 0.077 4.427 4.350 0.000 0.000 0.243 178 T C 0.364 175.155 174.700 0.152 0.000 0.934 178 T CA -0.217 61.763 62.100 -0.200 0.000 0.931 178 T CB -1.300 67.587 68.868 0.031 0.000 1.167 178 T HN 0.410 nan 8.240 nan 0.000 0.655 179 Y N 0.495 120.776 120.300 -0.032 0.000 2.245 179 Y HA 0.169 4.720 4.550 0.000 0.000 0.355 179 Y C 1.130 177.043 175.900 0.021 0.000 1.278 179 Y CA -1.175 56.966 58.100 0.069 0.000 1.593 179 Y CB 0.362 38.817 38.460 -0.009 0.000 1.393 179 Y HN 0.252 nan 8.280 nan 0.000 0.662 180 E N 0.549 120.868 120.200 0.198 0.000 2.130 180 E HA 0.165 4.515 4.350 0.000 0.000 0.284 180 E C -0.275 176.420 176.600 0.158 0.000 1.018 180 E CA -0.283 56.174 56.400 0.096 0.000 0.817 180 E CB 0.926 30.638 29.700 0.019 0.000 1.078 180 E HN 0.346 nan 8.360 nan 0.000 0.396 181 R N 2.508 123.073 120.500 0.108 0.000 2.254 181 R HA 0.227 4.567 4.340 0.000 0.000 0.195 181 R C 0.082 176.429 176.300 0.078 0.000 0.957 181 R CA 0.122 56.327 56.100 0.175 0.000 1.024 181 R CB 0.131 30.487 30.300 0.094 0.000 0.952 181 R HN 0.337 nan 8.270 nan 0.000 0.484 182 R N 1.941 122.425 120.500 -0.026 0.000 2.413 182 R HA -0.016 4.324 4.340 0.000 0.000 0.333 182 R C 0.826 176.901 176.300 -0.375 0.000 1.074 182 R CA 0.158 56.161 56.100 -0.162 0.000 0.982 182 R CB 0.200 30.436 30.300 -0.107 0.000 0.981 182 R HN 0.244 nan 8.270 nan 0.000 0.452 183 K N 1.237 121.142 120.400 -0.825 0.000 2.520 183 K HA -0.209 4.111 4.320 0.000 0.000 0.197 183 K C 0.256 176.576 176.600 -0.467 0.000 1.044 183 K CA 1.354 56.859 56.287 -1.304 0.000 0.938 183 K CB 0.161 31.961 32.500 -1.166 0.000 0.767 183 K HN 0.375 nan 8.250 nan 0.000 0.481 184 E N 1.091 121.128 120.200 -0.272 0.000 2.371 184 E HA 0.030 4.380 4.350 0.000 0.000 0.194 184 E C 0.351 176.901 176.600 -0.085 0.000 1.012 184 E CA 0.217 56.534 56.400 -0.139 0.000 0.860 184 E CB 0.411 30.047 29.700 -0.107 0.000 0.811 184 E HN 0.265 nan 8.360 nan 0.000 0.502 185 S N -0.664 114.987 115.700 -0.082 0.000 2.616 185 S HA 0.505 4.975 4.470 0.000 0.000 0.277 185 S C 1.121 175.717 174.600 -0.007 0.000 1.234 185 S CA -0.055 58.117 58.200 -0.046 0.000 1.028 185 S CB 1.328 64.483 63.200 -0.074 0.000 0.988 185 S HN 0.165 nan 8.310 nan 0.000 0.522 186 A N 3.333 126.141 122.820 -0.021 0.000 2.014 186 A HA 0.243 4.563 4.320 0.000 0.000 0.218 186 A C 1.834 179.355 177.584 -0.104 0.000 1.163 186 A CA 1.330 53.368 52.037 0.001 0.000 0.652 186 A CB -0.866 18.194 19.000 0.100 0.000 0.808 186 A HN 1.145 nan 8.150 nan 0.000 0.449 187 A N -1.401 121.209 122.820 -0.349 0.000 2.327 187 A HA 0.319 4.639 4.320 0.000 0.000 0.228 187 A C 0.462 177.964 177.584 -0.135 0.000 1.275 187 A CA -0.423 51.372 52.037 -0.404 0.000 0.875 187 A CB -0.743 17.792 19.000 -0.775 0.000 0.925 187 A HN 0.484 nan 8.150 nan 0.000 0.493 188 Y N 0.803 121.009 120.300 -0.157 0.000 2.544 188 Y HA 0.414 4.964 4.550 0.000 0.000 0.330 188 Y C -0.386 175.480 175.900 -0.057 0.000 1.136 188 Y CA -0.765 57.282 58.100 -0.089 0.000 1.417 188 Y CB -0.066 38.355 38.460 -0.065 0.000 1.229 188 Y HN 0.235 nan 8.280 nan 0.000 0.532 189 I N 9.849 130.131 120.570 -0.480 0.000 2.439 189 I HA 0.312 4.482 4.170 0.000 0.000 0.285 189 I C -2.209 173.566 176.117 -0.570 0.000 1.021 189 I CA -2.208 58.795 61.300 -0.495 0.000 1.091 189 I CB 1.833 39.811 38.000 -0.038 0.000 1.242 189 I HN 0.510 nan 8.210 nan 0.000 0.439 190 P HA -0.017 nan 4.420 nan 0.000 0.273 190 P C 0.260 177.471 177.300 -0.149 0.000 1.248 190 P CA 0.349 63.297 63.100 -0.253 0.000 0.817 190 P CB 0.499 32.118 31.700 -0.134 0.000 0.995 191 F N -1.251 118.705 119.950 0.011 0.000 2.776 191 F HA 0.172 4.699 4.527 0.000 0.000 0.300 191 F C 1.998 177.768 175.800 -0.050 0.000 1.116 191 F CA 0.712 58.697 58.000 -0.025 0.000 1.375 191 F CB -0.016 38.973 39.000 -0.018 0.000 1.109 191 F HN 0.315 nan 8.300 nan 0.000 0.585 192 G N -0.378 108.493 108.800 0.118 0.000 2.486 192 G HA2 -0.017 3.943 3.960 0.000 0.000 0.210 192 G HA3 -0.017 3.943 3.960 0.000 0.000 0.210 192 G C 0.462 175.379 174.900 0.028 0.000 1.168 192 G CA -0.226 44.911 45.100 0.063 0.000 0.820 192 G HN 0.306 nan 8.290 nan 0.000 0.544 193 E N -0.033 120.181 120.200 0.023 0.000 2.392 193 E HA 0.482 4.832 4.350 0.000 0.000 0.256 193 E C -0.020 176.641 176.600 0.101 0.000 1.145 193 E CA -0.135 56.289 56.400 0.042 0.000 0.929 193 E CB 0.893 30.603 29.700 0.016 0.000 0.998 193 E HN 0.490 nan 8.360 nan 0.000 0.442 194 G N 1.298 110.203 108.800 0.175 0.000 2.677 194 G HA2 -0.056 3.904 3.960 0.000 0.000 0.321 194 G HA3 -0.056 3.904 3.960 0.000 0.000 0.321 194 G C -0.621 174.456 174.900 0.296 0.000 1.449 194 G CA -0.523 44.795 45.100 0.364 0.000 1.064 194 G HN 0.493 nan 8.290 nan 0.000 0.627 195 D N 0.512 121.121 120.400 0.348 0.000 2.320 195 D HA 0.265 4.905 4.640 0.000 0.000 0.228 195 D C 0.500 176.857 176.300 0.095 0.000 0.978 195 D CA 1.300 55.461 54.000 0.269 0.000 0.905 195 D CB 0.329 41.450 40.800 0.534 0.000 1.051 195 D HN 0.319 nan 8.370 nan 0.000 0.471 196 F N -1.434 118.655 119.950 0.232 0.000 2.715 196 F HA 0.310 4.837 4.527 0.000 0.000 0.318 196 F C -0.956 174.518 175.800 -0.543 0.000 1.141 196 F CA -1.230 56.714 58.000 -0.093 0.000 0.950 196 F CB 1.621 40.420 39.000 -0.334 0.000 1.374 196 F HN -0.266 nan 8.300 nan 0.000 0.477 197 Y N 1.997 121.854 120.300 -0.738 0.000 2.478 197 Y HA 0.497 5.047 4.550 0.000 0.000 0.329 197 Y C -1.245 174.538 175.900 -0.195 0.000 0.967 197 Y CA -0.884 56.901 58.100 -0.525 0.000 1.255 197 Y CB 0.250 38.287 38.460 -0.704 0.000 1.103 197 Y HN 0.423 nan 8.280 nan 0.000 0.497 198 Y N 3.861 123.997 120.300 -0.275 0.000 2.304 198 Y HA 0.185 4.735 4.550 0.000 0.000 0.327 198 Y C 0.514 176.264 175.900 -0.251 0.000 1.209 198 Y CA -0.447 57.586 58.100 -0.113 0.000 1.299 198 Y CB 0.549 39.110 38.460 0.170 0.000 1.249 198 Y HN 0.565 nan 8.280 nan 0.000 0.519 199 H N 0.799 119.906 119.070 0.062 0.000 2.582 199 H HA 0.382 4.938 4.556 0.000 0.000 0.345 199 H C 0.113 175.470 175.328 0.047 0.000 1.104 199 H CA -0.134 55.923 56.048 0.016 0.000 1.390 199 H CB 1.321 31.144 29.762 0.102 0.000 1.461 199 H HN 0.930 nan 8.280 nan 0.000 0.551 200 A N 3.726 126.622 122.820 0.126 0.000 2.275 200 A HA 0.156 4.476 4.320 0.000 0.000 0.212 200 A C 1.928 179.470 177.584 -0.069 0.000 1.201 200 A CA 0.642 52.696 52.037 0.028 0.000 0.843 200 A CB -0.161 18.854 19.000 0.025 0.000 0.873 200 A HN 0.766 nan 8.150 nan 0.000 0.492 201 A N -0.581 121.937 122.820 -0.503 0.000 2.119 201 A HA 0.417 4.737 4.320 0.000 0.000 0.217 201 A C 0.419 177.861 177.584 -0.235 0.000 1.153 201 A CA 0.761 52.477 52.037 -0.536 0.000 0.692 201 A CB -0.230 18.147 19.000 -1.037 0.000 0.799 201 A HN 0.406 nan 8.150 nan 0.000 0.458 202 I N -1.174 119.372 120.570 -0.041 0.000 2.649 202 I HA 0.506 4.676 4.170 0.000 0.000 0.289 202 I C -1.127 175.206 176.117 0.359 0.000 1.222 202 I CA -0.374 60.988 61.300 0.103 0.000 1.046 202 I CB 2.198 40.271 38.000 0.122 0.000 1.272 202 I HN 0.267 nan 8.210 nan 0.000 0.425 203 F N 3.381 123.480 119.950 0.248 0.000 2.690 203 F HA 0.940 5.467 4.527 0.000 0.000 0.311 203 F C -0.260 175.678 175.800 0.229 0.000 1.111 203 F CA -0.503 57.656 58.000 0.266 0.000 1.003 203 F CB 0.997 40.097 39.000 0.167 0.000 1.283 203 F HN 0.641 nan 8.300 nan 0.000 0.442 204 G N 0.166 109.070 108.800 0.174 0.000 2.772 204 G HA2 0.905 4.865 3.960 0.000 0.000 0.284 204 G HA3 0.905 4.865 3.960 0.000 0.000 0.284 204 G C -0.523 174.267 174.900 -0.182 0.000 1.217 204 G CA -0.371 44.520 45.100 -0.349 0.000 0.831 204 G HN 2.110 nan 8.290 nan 0.000 0.523 205 G N -1.657 106.953 108.800 -0.317 0.000 2.291 205 G HA2 0.522 4.482 3.960 0.000 0.000 0.249 205 G HA3 0.522 4.482 3.960 0.000 0.000 0.249 205 G C -0.020 174.921 174.900 0.068 0.000 1.340 205 G CA 0.854 45.930 45.100 -0.041 0.000 1.017 205 G HN 1.924 nan 8.290 nan 0.000 0.470 206 T N -0.589 114.014 114.554 0.082 0.000 2.899 206 T HA 0.626 4.976 4.350 0.000 0.000 0.284 206 T C -1.223 173.441 174.700 -0.060 0.000 1.004 206 T CA -0.621 61.459 62.100 -0.034 0.000 1.043 206 T CB 1.994 70.818 68.868 -0.072 0.000 1.013 206 T HN 0.209 nan 8.240 nan 0.000 0.518 207 P HA -0.144 nan 4.420 nan 0.000 0.216 207 P C 1.663 178.911 177.300 -0.086 0.000 1.157 207 P CA 1.539 64.573 63.100 -0.110 0.000 0.880 207 P CB -0.262 31.348 31.700 -0.149 0.000 0.791 208 T N -0.786 113.723 114.554 -0.075 0.000 2.720 208 T HA -0.194 4.156 4.350 0.000 0.000 0.268 208 T C 1.820 176.514 174.700 -0.009 0.000 1.037 208 T CA 1.206 63.279 62.100 -0.045 0.000 1.144 208 T CB -0.650 68.198 68.868 -0.033 0.000 0.864 208 T HN 0.153 nan 8.240 nan 0.000 0.444 209 Q N 0.567 120.375 119.800 0.013 0.000 1.993 209 Q HA -0.044 4.296 4.340 0.000 0.000 0.202 209 Q C 2.757 178.778 176.000 0.035 0.000 0.984 209 Q CA 1.091 56.929 55.803 0.057 0.000 0.837 209 Q CB -1.063 27.727 28.738 0.087 0.000 0.902 209 Q HN 0.411 nan 8.270 nan 0.000 0.423 210 V N 1.984 121.915 119.914 0.028 0.000 2.370 210 V HA -0.269 3.851 4.120 0.000 0.000 0.252 210 V C 2.444 178.532 176.094 -0.009 0.000 1.068 210 V CA 1.511 63.838 62.300 0.046 0.000 1.061 210 V CB -0.788 31.050 31.823 0.025 0.000 0.656 210 V HN 0.337 nan 8.190 nan 0.000 0.455 211 L N 0.313 121.515 121.223 -0.036 0.000 1.994 211 L HA -0.243 4.097 4.340 0.000 0.000 0.208 211 L C 2.378 179.217 176.870 -0.051 0.000 1.071 211 L CA 2.690 57.499 54.840 -0.053 0.000 0.745 211 L CB -0.585 41.438 42.059 -0.061 0.000 0.892 211 L HN 0.468 nan 8.230 nan 0.000 0.431 212 N N -0.088 118.596 118.700 -0.027 0.000 2.166 212 N HA -0.183 4.557 4.740 0.000 0.000 0.186 212 N C 1.759 177.179 175.510 -0.150 0.000 1.019 212 N CA 1.237 54.291 53.050 0.006 0.000 0.856 212 N CB -0.108 38.449 38.487 0.116 0.000 0.993 212 N HN 0.326 nan 8.380 nan 0.000 0.426 213 I N -0.057 120.297 120.570 -0.360 0.000 2.072 213 I HA -0.334 3.836 4.170 0.000 0.000 0.235 213 I C 2.444 178.251 176.117 -0.517 0.000 1.058 213 I CA 1.777 62.556 61.300 -0.869 0.000 1.320 213 I CB -0.935 36.685 38.000 -0.633 0.000 1.047 213 I HN 0.372 nan 8.210 nan 0.000 0.397 214 T N -1.086 113.320 114.554 -0.247 0.000 2.665 214 T HA -0.317 4.033 4.350 0.000 0.000 0.268 214 T C 1.803 176.464 174.700 -0.065 0.000 1.035 214 T CA 1.713 63.738 62.100 -0.126 0.000 1.151 214 T CB -0.748 68.100 68.868 -0.034 0.000 0.862 214 T HN 0.391 nan 8.240 nan 0.000 0.438 215 Q N 0.411 120.182 119.800 -0.048 0.000 2.077 215 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 215 Q C 2.697 178.737 176.000 0.067 0.000 0.989 215 Q CA 1.742 57.564 55.803 0.032 0.000 0.853 215 Q CB -0.135 28.615 28.738 0.020 0.000 0.907 215 Q HN 0.572 nan 8.270 nan 0.000 0.418 216 E N -0.202 120.011 120.200 0.022 0.000 2.106 216 E HA -0.138 4.212 4.350 0.000 0.000 0.192 216 E C 2.072 178.690 176.600 0.030 0.000 0.984 216 E CA 0.733 57.180 56.400 0.078 0.000 0.806 216 E CB -0.327 29.522 29.700 0.249 0.000 0.750 216 E HN 0.389 nan 8.360 nan 0.000 0.458 217 C N 0.497 119.762 119.300 -0.059 0.000 2.435 217 C HA -0.080 4.380 4.460 0.000 0.000 0.279 217 C C 2.444 177.346 174.990 -0.145 0.000 1.321 217 C CA 0.144 59.099 59.018 -0.106 0.000 1.752 217 C CB -1.164 26.472 27.740 -0.173 0.000 1.959 217 C HN 0.325 nan 8.230 nan 0.000 0.500 218 F N 2.944 122.795 119.950 -0.165 0.000 2.118 218 F HA -0.075 4.452 4.527 0.000 0.000 0.293 218 F C 2.402 178.127 175.800 -0.125 0.000 1.102 218 F CA 1.945 59.861 58.000 -0.140 0.000 1.247 218 F CB -0.546 38.402 39.000 -0.086 0.000 1.017 218 F HN 0.207 nan 8.300 nan 0.000 0.475 219 K N -0.367 119.961 120.400 -0.119 0.000 2.211 219 K HA -0.063 4.257 4.320 0.000 0.000 0.204 219 K C 2.148 178.622 176.600 -0.209 0.000 1.047 219 K CA 1.544 57.724 56.287 -0.177 0.000 0.935 219 K CB -1.186 31.309 32.500 -0.008 0.000 0.728 219 K HN 0.369 nan 8.250 nan 0.000 0.452 220 G N 1.394 110.083 108.800 -0.184 0.000 2.426 220 G HA2 -0.061 3.899 3.960 0.000 0.000 0.214 220 G HA3 -0.061 3.899 3.960 0.000 0.000 0.214 220 G C 1.498 176.233 174.900 -0.275 0.000 1.156 220 G CA 0.359 45.407 45.100 -0.086 0.000 0.802 220 G HN 0.201 nan 8.290 nan 0.000 0.534 221 I N 0.600 120.725 120.570 -0.742 0.000 2.252 221 I HA -0.073 4.097 4.170 0.000 0.000 0.245 221 I C 2.552 178.442 176.117 -0.378 0.000 1.102 221 I CA 0.425 61.312 61.300 -0.689 0.000 1.385 221 I CB -0.077 37.583 38.000 -0.568 0.000 1.064 221 I HN 0.088 nan 8.210 nan 0.000 0.414 222 L N 1.241 122.159 121.223 -0.508 0.000 2.083 222 L HA -0.239 4.101 4.340 0.000 0.000 0.209 222 L C 2.408 179.149 176.870 -0.216 0.000 1.083 222 L CA 1.993 56.578 54.840 -0.425 0.000 0.752 222 L CB -0.610 41.062 42.059 -0.645 0.000 0.899 222 L HN 0.259 nan 8.230 nan 0.000 0.433 223 K N -0.300 119.996 120.400 -0.173 0.000 2.057 223 K HA -0.185 4.135 4.320 0.000 0.000 0.206 223 K C 1.596 178.167 176.600 -0.047 0.000 1.050 223 K CA 1.675 57.913 56.287 -0.081 0.000 0.935 223 K CB 0.065 32.539 32.500 -0.043 0.000 0.715 223 K HN 0.250 nan 8.250 nan 0.000 0.439 224 D N 0.389 120.770 120.400 -0.031 0.000 2.263 224 D HA -0.140 4.500 4.640 0.000 0.000 0.208 224 D C 1.582 177.869 176.300 -0.021 0.000 0.971 224 D CA 0.915 54.909 54.000 -0.009 0.000 0.867 224 D CB 0.128 40.945 40.800 0.029 0.000 0.929 224 D HN 0.206 nan 8.370 nan 0.000 0.492 225 K N 0.866 121.243 120.400 -0.038 0.000 2.007 225 K HA -0.044 4.276 4.320 0.000 0.000 0.206 225 K C 1.350 177.941 176.600 -0.016 0.000 1.047 225 K CA 0.846 57.123 56.287 -0.017 0.000 0.937 225 K CB 0.146 32.630 32.500 -0.027 0.000 0.718 225 K HN -0.069 nan 8.250 nan 0.000 0.438 226 K N 0.624 121.007 120.400 -0.029 0.000 2.643 226 K HA -0.073 4.247 4.320 0.000 0.000 0.193 226 K C 0.361 176.950 176.600 -0.017 0.000 1.027 226 K CA 0.489 56.763 56.287 -0.021 0.000 1.033 226 K CB -0.057 32.427 32.500 -0.027 0.000 0.827 226 K HN 0.141 nan 8.250 nan 0.000 0.500 227 N N 0.401 119.091 118.700 -0.016 0.000 2.194 227 N HA -0.003 4.737 4.740 0.000 0.000 0.231 227 N C -1.097 174.404 175.510 -0.014 0.000 1.247 227 N CA -0.030 53.010 53.050 -0.017 0.000 0.884 227 N CB 0.769 39.244 38.487 -0.021 0.000 1.146 227 N HN 0.023 nan 8.380 nan 0.000 0.516 228 D N 0.340 120.736 120.400 -0.006 0.000 2.860 228 D HA -0.245 4.395 4.640 0.000 0.000 0.229 228 D C -0.305 175.991 176.300 -0.007 0.000 1.169 228 D CA 0.858 54.857 54.000 -0.001 0.000 0.737 228 D CB -0.871 39.928 40.800 -0.003 0.000 1.080 228 D HN 0.438 nan 8.370 nan 0.000 0.424 229 I N 0.325 120.887 120.570 -0.012 0.000 2.465 229 I HA 0.212 4.382 4.170 0.000 0.000 0.291 229 I C -0.505 175.599 176.117 -0.023 0.000 1.014 229 I CA -0.700 60.585 61.300 -0.026 0.000 1.093 229 I CB 1.883 39.860 38.000 -0.040 0.000 1.267 229 I HN -0.160 nan 8.210 nan 0.000 0.431 230 E N 7.324 127.501 120.200 -0.038 0.000 2.183 230 E HA 0.513 4.863 4.350 0.000 0.000 0.250 230 E C -0.657 175.880 176.600 -0.105 0.000 0.901 230 E CA -0.789 55.584 56.400 -0.046 0.000 0.741 230 E CB 1.383 31.073 29.700 -0.017 0.000 1.182 230 E HN 0.776 nan 8.360 nan 0.000 0.425 231 A N 4.581 127.337 122.820 -0.107 0.000 2.587 231 A HA -0.073 4.247 4.320 0.000 0.000 0.235 231 A C 0.453 177.941 177.584 -0.160 0.000 1.044 231 A CA 0.175 52.135 52.037 -0.128 0.000 0.754 231 A CB 0.036 18.949 19.000 -0.145 0.000 0.968 231 A HN 0.777 nan 8.150 nan 0.000 0.509 232 Q N 1.384 121.046 119.800 -0.231 0.000 2.352 232 Q HA 0.276 4.616 4.340 0.000 0.000 0.260 232 Q C -0.618 175.223 176.000 -0.265 0.000 0.976 232 Q CA -0.115 55.401 55.803 -0.477 0.000 0.881 232 Q CB 0.022 28.334 28.738 -0.710 0.000 1.235 232 Q HN 0.801 nan 8.270 nan 0.000 0.419 233 W N 0.291 121.583 121.300 -0.012 0.000 3.105 233 W HA -0.307 4.353 4.660 0.000 0.000 0.308 233 W C 1.111 177.700 176.519 0.116 0.000 1.182 233 W CA 0.282 57.668 57.345 0.069 0.000 0.612 233 W CB -2.367 27.189 29.460 0.158 0.000 2.238 233 W HN 1.022 nan 8.180 nan 0.000 1.307 234 H N 1.422 120.574 119.070 0.137 0.000 1.452 234 H HA -0.401 4.155 4.556 0.000 0.000 0.090 234 H C 2.083 177.543 175.328 0.220 0.000 1.038 234 H CA 3.142 59.272 56.048 0.137 0.000 1.901 234 H CB -1.038 28.782 29.762 0.097 0.000 2.257 234 H HN 0.429 nan 8.280 nan 0.000 0.961 235 D N 0.616 121.307 120.400 0.486 0.000 2.123 235 D HA -0.173 4.467 4.640 0.000 0.000 0.196 235 D C 2.010 178.398 176.300 0.146 0.000 0.992 235 D CA 1.809 55.974 54.000 0.276 0.000 0.833 235 D CB -0.977 39.950 40.800 0.211 0.000 0.954 235 D HN 0.701 nan 8.370 nan 0.000 0.455 236 E N 0.560 120.866 120.200 0.176 0.000 2.130 236 E HA -0.170 4.180 4.350 0.000 0.000 0.196 236 E C 1.947 178.616 176.600 0.115 0.000 0.998 236 E CA 1.531 58.003 56.400 0.120 0.000 0.806 236 E CB 0.097 29.919 29.700 0.203 0.000 0.738 236 E HN 0.206 nan 8.360 nan 0.000 0.459 237 S N -0.463 115.353 115.700 0.194 0.000 2.357 237 S HA -0.124 4.346 4.470 0.000 0.000 0.221 237 S C 1.732 176.306 174.600 -0.043 0.000 1.031 237 S CA 0.791 59.057 58.200 0.110 0.000 0.982 237 S CB -0.405 62.847 63.200 0.086 0.000 0.853 237 S HN 0.432 nan 8.310 nan 0.000 0.458 238 H N 0.650 119.690 119.070 -0.050 0.000 2.352 238 H HA -0.061 4.495 4.556 0.000 0.000 0.299 238 H C 2.278 177.528 175.328 -0.131 0.000 1.097 238 H CA 1.530 57.526 56.048 -0.087 0.000 1.311 238 H CB -0.518 29.182 29.762 -0.103 0.000 1.377 238 H HN 0.205 nan 8.280 nan 0.000 0.504 239 L N 1.472 122.643 121.223 -0.087 0.000 1.989 239 L HA -0.180 4.160 4.340 0.000 0.000 0.211 239 L C 2.011 178.730 176.870 -0.253 0.000 1.071 239 L CA 1.608 56.240 54.840 -0.346 0.000 0.749 239 L CB -0.859 40.908 42.059 -0.487 0.000 0.890 239 L HN 0.134 nan 8.230 nan 0.000 0.431 240 N N -0.168 118.452 118.700 -0.133 0.000 2.258 240 N HA -0.258 4.482 4.740 0.000 0.000 0.187 240 N C 1.880 177.322 175.510 -0.113 0.000 1.012 240 N CA 1.471 54.481 53.050 -0.066 0.000 0.870 240 N CB -0.083 38.297 38.487 -0.178 0.000 0.977 240 N HN 0.472 nan 8.380 nan 0.000 0.434 241 K N -0.564 119.755 120.400 -0.135 0.000 2.167 241 K HA -0.120 4.201 4.320 0.000 0.000 0.203 241 K C 1.992 178.567 176.600 -0.042 0.000 1.052 241 K CA 0.428 56.638 56.287 -0.128 0.000 0.956 241 K CB -0.091 32.327 32.500 -0.136 0.000 0.735 241 K HN 0.104 nan 8.250 nan 0.000 0.451 242 Y N 0.388 120.615 120.300 -0.122 0.000 2.163 242 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 242 Y C 1.473 177.398 175.900 0.041 0.000 1.136 242 Y CA 1.641 59.683 58.100 -0.097 0.000 1.147 242 Y CB -0.270 38.053 38.460 -0.229 0.000 0.987 242 Y HN 0.010 nan 8.280 nan 0.000 0.509 243 F N -0.714 119.289 119.950 0.089 0.000 2.546 243 F HA -0.175 4.352 4.527 0.000 0.000 0.298 243 F C 2.147 177.941 175.800 -0.009 0.000 1.120 243 F CA -0.134 57.861 58.000 -0.008 0.000 1.456 243 F CB 0.142 39.052 39.000 -0.149 0.000 1.088 243 F HN 0.241 nan 8.300 nan 0.000 0.572 244 L N 0.097 121.412 121.223 0.155 0.000 2.202 244 L HA -0.014 4.326 4.340 0.000 0.000 0.205 244 L C 1.714 178.530 176.870 -0.089 0.000 1.083 244 L CA 1.457 56.326 54.840 0.049 0.000 0.790 244 L CB -0.476 41.586 42.059 0.005 0.000 0.942 244 L HN 0.198 nan 8.230 nan 0.000 0.452 245 L N -0.041 121.097 121.223 -0.141 0.000 2.529 245 L HA 0.153 4.493 4.340 0.000 0.000 0.223 245 L C -0.015 176.689 176.870 -0.277 0.000 1.113 245 L CA 0.200 54.920 54.840 -0.200 0.000 0.861 245 L CB 0.107 42.044 42.059 -0.203 0.000 1.012 245 L HN 0.322 nan 8.230 nan 0.000 0.461 246 N N 1.028 119.536 118.700 -0.319 0.000 2.711 246 N HA 0.091 4.831 4.740 0.000 0.000 0.263 246 N C -1.057 174.323 175.510 -0.217 0.000 1.667 246 N CA -0.366 52.495 53.050 -0.315 0.000 0.785 246 N CB 0.845 38.989 38.487 -0.571 0.000 1.231 246 N HN 0.010 nan 8.380 nan 0.000 0.503 247 K N 1.626 121.812 120.400 -0.358 0.000 2.578 247 K HA -0.027 4.293 4.320 0.000 0.000 0.279 247 K C -2.056 174.352 176.600 -0.320 0.000 0.983 247 K CA -0.239 55.706 56.287 -0.570 0.000 1.078 247 K CB -0.019 31.696 32.500 -1.308 0.000 0.852 247 K HN 0.289 nan 8.250 nan 0.000 0.490 248 P HA 0.021 nan 4.420 nan 0.000 0.274 248 P C 0.608 177.957 177.300 0.081 0.000 1.237 248 P CA -0.169 62.746 63.100 -0.308 0.000 0.793 248 P CB 0.532 31.795 31.700 -0.728 0.000 0.977 249 T N -2.207 112.372 114.554 0.042 0.000 3.081 249 T HA 0.092 4.442 4.350 0.000 0.000 0.255 249 T C 0.537 175.279 174.700 0.070 0.000 1.113 249 T CA 0.481 62.657 62.100 0.128 0.000 1.082 249 T CB 0.010 68.938 68.868 0.099 0.000 0.939 249 T HN 0.489 nan 8.240 nan 0.000 0.506 250 K N 0.244 120.633 120.400 -0.020 0.000 2.565 250 K HA 0.538 4.858 4.320 0.000 0.000 0.251 250 K C -2.182 174.322 176.600 -0.160 0.000 0.956 250 K CA -0.885 55.351 56.287 -0.084 0.000 0.809 250 K CB 1.572 34.019 32.500 -0.088 0.000 1.267 250 K HN 0.059 nan 8.250 nan 0.000 0.438 251 I N 4.787 125.242 120.570 -0.192 0.000 2.404 251 I HA 0.347 4.517 4.170 0.000 0.000 0.293 251 I C -0.208 175.726 176.117 -0.305 0.000 0.992 251 I CA -0.484 60.676 61.300 -0.234 0.000 1.149 251 I CB 1.547 39.382 38.000 -0.275 0.000 1.315 251 I HN 0.484 nan 8.210 nan 0.000 0.446 252 L N 4.057 125.093 121.223 -0.312 0.000 2.431 252 L HA 0.575 4.915 4.340 0.000 0.000 0.260 252 L C 0.597 177.192 176.870 -0.458 0.000 1.098 252 L CA -0.590 53.956 54.840 -0.490 0.000 0.800 252 L CB 1.371 43.106 42.059 -0.540 0.000 1.210 252 L HN 0.705 nan 8.230 nan 0.000 0.465 253 S N -0.289 115.071 115.700 -0.567 0.000 2.690 253 S HA 0.399 4.869 4.470 0.000 0.000 0.291 253 S C -2.092 172.316 174.600 -0.319 0.000 1.138 253 S CA -1.352 56.384 58.200 -0.774 0.000 1.013 253 S CB 1.630 63.775 63.200 -1.759 0.000 1.053 253 S HN 0.349 nan 8.310 nan 0.000 0.539 254 P HA -0.114 nan 4.420 nan 0.000 0.223 254 P C 0.686 178.034 177.300 0.081 0.000 1.140 254 P CA 1.251 64.349 63.100 -0.003 0.000 0.783 254 P CB -0.055 31.602 31.700 -0.072 0.000 0.759 255 E N -2.216 117.910 120.200 -0.124 0.000 2.274 255 E HA -0.152 4.198 4.350 0.000 0.000 0.194 255 E C 0.859 177.294 176.600 -0.275 0.000 0.996 255 E CA 0.808 57.082 56.400 -0.210 0.000 0.840 255 E CB -0.387 29.154 29.700 -0.266 0.000 0.772 255 E HN 0.445 nan 8.360 nan 0.000 0.491 256 Y N -0.802 119.377 120.300 -0.202 0.000 2.471 256 Y HA 0.133 4.683 4.550 0.000 0.000 0.286 256 Y C 0.429 176.323 175.900 -0.011 0.000 1.188 256 Y CA -0.081 57.880 58.100 -0.233 0.000 1.286 256 Y CB 0.692 38.879 38.460 -0.455 0.000 1.072 256 Y HN -0.011 nan 8.280 nan 0.000 0.517 257 C N 1.115 120.515 119.300 0.166 0.000 2.796 257 C HA 0.102 4.562 4.460 0.000 0.000 0.365 257 C C -0.888 174.305 174.990 0.339 0.000 0.820 257 C CA -1.243 57.941 59.018 0.277 0.000 1.096 257 C CB -1.264 26.686 27.740 0.351 0.000 1.478 257 C HN 0.544 nan 8.230 nan 0.000 0.635 258 W N 3.548 124.776 121.300 -0.121 0.000 2.512 258 W HA 0.502 5.162 4.660 0.000 0.000 0.335 258 W C -0.793 175.242 176.519 -0.807 0.000 1.088 258 W CA 0.110 57.216 57.345 -0.397 0.000 1.236 258 W CB 1.356 30.564 29.460 -0.419 0.000 1.307 258 W HN 0.631 nan 8.180 nan 0.000 0.567 259 D N 3.938 123.071 120.400 -2.113 0.000 2.443 259 D HA 0.108 4.748 4.640 0.000 0.000 0.221 259 D C 0.504 175.954 176.300 -1.417 0.000 1.097 259 D CA -0.274 52.514 54.000 -2.020 0.000 0.865 259 D CB 0.118 39.502 40.800 -2.361 0.000 1.034 259 D HN 0.371 nan 8.370 nan 0.000 0.511 260 Y N 1.703 121.606 120.300 -0.661 0.000 2.483 260 Y HA -0.191 4.359 4.550 0.000 0.000 0.291 260 Y C 1.804 177.579 175.900 -0.209 0.000 1.143 260 Y CA 0.213 58.179 58.100 -0.222 0.000 1.289 260 Y CB 0.242 38.654 38.460 -0.079 0.000 0.983 260 Y HN 0.566 nan 8.280 nan 0.000 0.556 261 H N -0.245 118.740 119.070 -0.142 0.000 2.518 261 H HA -0.098 4.458 4.556 0.000 0.000 0.289 261 H C 1.885 177.122 175.328 -0.151 0.000 1.051 261 H CA 1.111 57.121 56.048 -0.062 0.000 1.280 261 H CB -0.130 29.655 29.762 0.037 0.000 1.380 261 H HN 0.453 nan 8.280 nan 0.000 0.566 262 I N -0.584 119.793 120.570 -0.321 0.000 3.578 262 I HA 0.055 4.225 4.170 0.000 0.000 0.295 262 I C 1.738 177.833 176.117 -0.038 0.000 1.280 262 I CA 0.533 61.578 61.300 -0.426 0.000 1.347 262 I CB 0.197 37.602 38.000 -0.993 0.000 1.051 262 I HN 0.336 nan 8.210 nan 0.000 0.460 263 G N 1.832 110.695 108.800 0.105 0.000 2.947 263 G HA2 -0.243 3.717 3.960 0.000 0.000 0.251 263 G HA3 -0.243 3.717 3.960 0.000 0.000 0.251 263 G C -0.361 174.716 174.900 0.295 0.000 1.481 263 G CA 0.025 45.221 45.100 0.161 0.000 1.006 263 G HN 0.193 nan 8.290 nan 0.000 0.561 264 L N 1.679 123.024 121.223 0.203 0.000 2.932 264 L HA 0.462 4.802 4.340 0.000 0.000 0.225 264 L C -2.193 174.669 176.870 -0.015 0.000 1.056 264 L CA -0.476 54.410 54.840 0.076 0.000 1.130 264 L CB 0.516 42.572 42.059 -0.005 0.000 1.367 264 L HN 0.695 nan 8.230 nan 0.000 0.627 265 P HA 0.286 nan 4.420 nan 0.000 0.271 265 P C 0.824 178.088 177.300 -0.060 0.000 1.218 265 P CA 0.081 63.181 63.100 0.000 0.000 0.780 265 P CB 1.296 33.041 31.700 0.075 0.000 0.901 266 A N 1.727 124.526 122.820 -0.035 0.000 2.194 266 A HA -0.202 4.118 4.320 0.000 0.000 0.220 266 A C 1.846 179.401 177.584 -0.048 0.000 1.162 266 A CA 1.585 53.594 52.037 -0.046 0.000 0.674 266 A CB -0.930 18.051 19.000 -0.031 0.000 0.789 266 A HN 0.567 nan 8.150 nan 0.000 0.470 267 D N -0.383 120.003 120.400 -0.023 0.000 2.219 267 D HA -0.048 4.592 4.640 0.000 0.000 0.205 267 D C 0.246 176.536 176.300 -0.016 0.000 0.970 267 D CA 0.702 54.709 54.000 0.012 0.000 0.851 267 D CB -0.003 40.892 40.800 0.159 0.000 0.943 267 D HN 0.275 nan 8.370 nan 0.000 0.488 268 I N 1.636 122.105 120.570 -0.168 0.000 2.347 268 I HA 0.121 4.291 4.170 0.000 0.000 0.283 268 I C 1.295 177.281 176.117 -0.218 0.000 1.058 268 I CA -0.142 60.966 61.300 -0.319 0.000 1.202 268 I CB 1.335 38.808 38.000 -0.878 0.000 1.386 268 I HN -0.169 nan 8.210 nan 0.000 0.475 269 K N 4.332 124.672 120.400 -0.100 0.000 2.078 269 K HA 0.112 4.432 4.320 0.000 0.000 0.203 269 K C 0.065 176.617 176.600 -0.079 0.000 1.043 269 K CA 0.705 56.949 56.287 -0.070 0.000 0.960 269 K CB 0.475 32.965 32.500 -0.015 0.000 0.761 269 K HN 0.312 nan 8.250 nan 0.000 0.448 270 L N 1.460 122.636 121.223 -0.078 0.000 2.372 270 L HA 0.310 4.650 4.340 0.000 0.000 0.274 270 L C -1.440 175.336 176.870 -0.157 0.000 0.988 270 L CA -0.639 54.150 54.840 -0.085 0.000 0.833 270 L CB 1.920 43.956 42.059 -0.038 0.000 1.236 270 L HN -0.220 nan 8.230 nan 0.000 0.410 271 V N 5.628 125.464 119.914 -0.130 0.000 2.387 271 V HA 0.263 4.383 4.120 0.000 0.000 0.260 271 V C 0.616 176.600 176.094 -0.183 0.000 1.054 271 V CA -0.600 61.606 62.300 -0.156 0.000 0.967 271 V CB 0.333 32.144 31.823 -0.020 0.000 1.036 271 V HN 0.686 nan 8.190 nan 0.000 0.481 275 W N 1.831 122.984 121.300 -0.244 0.000 2.218 275 W HA 0.576 5.236 4.660 0.000 0.000 0.326 275 W C 0.815 177.260 176.519 -0.122 0.000 1.276 275 W CA -0.441 56.807 57.345 -0.162 0.000 1.210 275 W CB 0.308 29.685 29.460 -0.139 0.000 1.143 275 W HN 0.915 nan 8.180 nan 0.000 0.563 276 Q N 1.591 121.455 119.800 0.107 0.000 2.235 276 Q HA 0.438 4.778 4.340 0.000 0.000 0.250 276 Q C 0.150 176.268 176.000 0.197 0.000 0.909 276 Q CA -0.056 55.828 55.803 0.135 0.000 0.910 276 Q CB 1.103 29.924 28.738 0.138 0.000 1.223 276 Q HN 0.556 nan 8.270 nan 0.000 0.432 277 T N 0.000 114.688 114.554 0.224 0.000 3.816 277 T HA 0.000 4.350 4.350 0.000 0.000 0.228 277 T CA 0.000 62.238 62.100 0.230 0.000 1.349 277 T CB 0.000 68.979 68.868 0.185 0.000 0.612 277 T HN 0.000 nan 8.240 nan 0.000 0.658