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 1l8w_1_B DATA FIRST_RESID 29 DATA SEQUENCE PTNKFYQSVI QLGNGFLDVF TSFGGLVAEA FGFKSDPKKS DVKTYFTTVA DATA SEQUENCE AKLEKTKTDL NSLPXXXXXX XXXXXXXXXX XXXXTAVEGA IKEVSELLDK DATA SEQUENCE LVKAVKTAEG ASSGTAAIGE VVADADAAKV ADKASVKGIA KGIKEIVEAA DATA SEQUENCE GGSEKLKAVA AAKGENNKGA GKLFGKAGAA AHGDSEAASK AAGAVSAVSG DATA SEQUENCE EQILSAIVTA ADAAEQDGKK PEEAKNPIAA AIGDKDGGAE FGQDEXKKDD DATA SEQUENCE QIAAAIALRG XAKDGKFAVK DGEKEKAEGA IKGAAESAVR KVLGAITGLI DATA SEQUENCE GDAVSSGLRK VGDSVK 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 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.220 177.300 -0.133 0.000 1.155 29 P CA 0.000 62.782 63.100 -0.529 0.000 0.800 29 P CB 0.000 30.887 31.700 -1.355 0.000 0.726 30 T N -0.811 113.617 114.554 -0.211 0.000 0.541 30 T HA -0.171 4.179 4.350 -0.000 0.000 0.774 30 T C 0.709 175.503 174.700 0.157 0.000 0.992 30 T CA 1.539 63.647 62.100 0.014 0.000 4.077 30 T CB -1.334 67.529 68.868 -0.009 0.000 2.303 30 T HN 1.066 nan 8.240 nan 0.000 0.398 31 N N 0.752 119.532 118.700 0.133 0.000 3.721 31 N HA -0.272 4.468 4.740 -0.000 0.000 0.208 31 N C 0.717 176.210 175.510 -0.029 0.000 0.203 31 N CA 2.455 55.586 53.050 0.135 0.000 2.712 31 N CB -1.201 37.356 38.487 0.117 0.000 1.282 31 N HN 0.905 nan 8.380 nan 0.000 0.366 32 K N 0.122 120.477 120.400 -0.076 0.000 2.720 32 K HA 0.015 4.335 4.320 -0.000 0.000 0.206 32 K C 0.171 176.376 176.600 -0.658 0.000 1.000 32 K CA 0.652 56.678 56.287 -0.434 0.000 1.067 32 K CB -0.914 31.442 32.500 -0.241 0.000 0.861 32 K HN 0.498 nan 8.250 nan 0.000 0.492 33 F N -0.595 119.109 119.950 -0.410 0.000 2.735 33 F HA 0.048 4.575 4.527 -0.000 0.000 0.308 33 F C 0.954 176.661 175.800 -0.155 0.000 1.112 33 F CA -0.756 57.097 58.000 -0.245 0.000 1.235 33 F CB 0.222 39.153 39.000 -0.115 0.000 1.027 33 F HN 0.036 nan 8.300 nan 0.000 0.528 34 Y N -0.870 119.483 120.300 0.089 0.000 2.616 34 Y HA -0.030 4.520 4.550 -0.000 0.000 0.296 34 Y C 2.121 178.032 175.900 0.019 0.000 1.154 34 Y CA 0.301 58.433 58.100 0.053 0.000 1.325 34 Y CB -1.326 37.152 38.460 0.029 0.000 1.007 34 Y HN 0.186 nan 8.280 nan 0.000 0.542 35 Q N 1.497 121.281 119.800 -0.028 0.000 2.404 35 Q HA -0.245 4.095 4.340 -0.000 0.000 0.214 35 Q C 2.151 178.196 176.000 0.074 0.000 0.992 35 Q CA 1.859 57.666 55.803 0.007 0.000 0.899 35 Q CB -0.790 27.808 28.738 -0.233 0.000 0.921 35 Q HN 0.487 nan 8.270 nan 0.000 0.453 36 S N -1.169 114.591 115.700 0.099 0.000 2.419 36 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 36 S C 1.618 176.271 174.600 0.088 0.000 1.016 36 S CA 1.200 59.454 58.200 0.091 0.000 0.974 36 S CB -0.432 62.828 63.200 0.099 0.000 0.786 36 S HN 0.570 nan 8.310 nan 0.000 0.492 37 V N -0.990 118.992 119.914 0.114 0.000 2.951 37 V HA 0.099 4.219 4.120 -0.000 0.000 0.255 37 V C 1.931 178.068 176.094 0.071 0.000 1.088 37 V CA 0.960 63.307 62.300 0.078 0.000 1.109 37 V CB -0.782 31.078 31.823 0.061 0.000 0.724 37 V HN 0.360 nan 8.190 nan 0.000 0.471 38 I N 0.611 121.235 120.570 0.091 0.000 2.315 38 I HA -0.095 4.075 4.170 -0.000 0.000 0.248 38 I C 2.692 178.846 176.117 0.062 0.000 1.117 38 I CA 1.431 62.775 61.300 0.072 0.000 1.404 38 I CB -0.650 37.393 38.000 0.073 0.000 1.071 38 I HN 0.263 nan 8.210 nan 0.000 0.419 39 Q N -0.530 119.305 119.800 0.059 0.000 2.163 39 Q HA 0.006 4.346 4.340 -0.000 0.000 0.198 39 Q C 2.303 178.345 176.000 0.071 0.000 0.954 39 Q CA 0.832 56.669 55.803 0.057 0.000 0.851 39 Q CB -0.702 28.064 28.738 0.048 0.000 0.928 39 Q HN 0.368 nan 8.270 nan 0.000 0.459 40 L N 0.759 122.023 121.223 0.070 0.000 2.127 40 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 40 L C 1.917 178.852 176.870 0.107 0.000 1.089 40 L CA 2.232 57.117 54.840 0.075 0.000 0.757 40 L CB -0.905 41.184 42.059 0.050 0.000 0.899 40 L HN 0.217 nan 8.230 nan 0.000 0.434 41 G N -1.108 107.750 108.800 0.097 0.000 2.394 41 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 41 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 41 G C 1.387 176.390 174.900 0.172 0.000 1.165 41 G CA 0.553 45.734 45.100 0.136 0.000 0.784 41 G HN 0.446 nan 8.290 nan 0.000 0.535 42 N N 1.302 120.070 118.700 0.114 0.000 2.244 42 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 42 N C 2.290 177.857 175.510 0.094 0.000 1.016 42 N CA 1.203 54.308 53.050 0.093 0.000 0.866 42 N CB -0.587 37.939 38.487 0.065 0.000 0.980 42 N HN 0.320 nan 8.380 nan 0.000 0.430 43 G N 0.175 109.040 108.800 0.109 0.000 2.402 43 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 43 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 43 G C 1.346 176.324 174.900 0.130 0.000 1.162 43 G CA 0.146 45.307 45.100 0.102 0.000 0.777 43 G HN 0.298 nan 8.290 nan 0.000 0.539 44 F N 0.882 120.855 119.950 0.038 0.000 2.186 44 F HA 0.084 4.610 4.527 -0.000 0.000 0.299 44 F C 2.187 178.042 175.800 0.092 0.000 1.090 44 F CA 0.856 58.881 58.000 0.041 0.000 1.307 44 F CB -0.220 38.779 39.000 -0.001 0.000 1.019 44 F HN 0.094 nan 8.300 nan 0.000 0.489 45 L N 0.710 121.936 121.223 0.007 0.000 2.046 45 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 45 L C 2.042 178.901 176.870 -0.019 0.000 1.077 45 L CA 2.063 56.892 54.840 -0.018 0.000 0.747 45 L CB -1.032 41.077 42.059 0.084 0.000 0.896 45 L HN 0.089 nan 8.230 nan 0.000 0.432 46 D N -0.994 119.405 120.400 -0.001 0.000 2.117 46 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 46 D C 2.294 178.583 176.300 -0.017 0.000 0.982 46 D CA 1.605 55.605 54.000 0.001 0.000 0.828 46 D CB -0.127 40.683 40.800 0.017 0.000 0.967 46 D HN 0.287 nan 8.370 nan 0.000 0.464 47 V N 1.237 121.126 119.914 -0.043 0.000 2.261 47 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 47 V C 2.247 178.322 176.094 -0.032 0.000 1.047 47 V CA 1.286 63.563 62.300 -0.038 0.000 1.015 47 V CB -0.623 31.173 31.823 -0.045 0.000 0.642 47 V HN 0.062 nan 8.190 nan 0.000 0.446 48 F N 1.375 121.098 119.950 -0.378 0.000 2.202 48 F HA -0.192 4.335 4.527 -0.000 0.000 0.301 48 F C 2.284 178.051 175.800 -0.054 0.000 1.082 48 F CA 2.013 59.833 58.000 -0.299 0.000 1.313 48 F CB -0.692 37.974 39.000 -0.557 0.000 1.024 48 F HN 0.147 nan 8.300 nan 0.000 0.495 49 T N -0.896 113.615 114.554 -0.070 0.000 2.639 49 T HA -0.171 4.179 4.350 -0.000 0.000 0.261 49 T C 2.158 176.797 174.700 -0.102 0.000 1.053 49 T CA 1.827 63.859 62.100 -0.113 0.000 1.158 49 T CB -0.722 68.121 68.868 -0.042 0.000 0.863 49 T HN 0.187 nan 8.240 nan 0.000 0.413 50 S N 0.729 116.406 115.700 -0.038 0.000 2.440 50 S HA -0.078 4.391 4.470 -0.000 0.000 0.240 50 S C 1.494 176.091 174.600 -0.006 0.000 1.014 50 S CA 0.949 59.137 58.200 -0.020 0.000 0.980 50 S CB -0.390 62.816 63.200 0.010 0.000 0.775 50 S HN 0.489 nan 8.310 nan 0.000 0.499 51 F N 1.563 121.420 119.950 -0.155 0.000 2.222 51 F HA 0.294 4.821 4.527 -0.000 0.000 0.285 51 F C 2.256 177.922 175.800 -0.223 0.000 1.068 51 F CA 0.965 58.873 58.000 -0.153 0.000 1.265 51 F CB -0.918 38.011 39.000 -0.120 0.000 1.087 51 F HN 0.151 nan 8.300 nan 0.000 0.511 52 G N -0.131 108.447 108.800 -0.370 0.000 2.498 52 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.219 52 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.219 52 G C 1.768 176.453 174.900 -0.359 0.000 1.119 52 G CA 0.702 45.491 45.100 -0.517 0.000 0.766 52 G HN 0.632 nan 8.290 nan 0.000 0.552 53 G N 0.019 108.655 108.800 -0.274 0.000 2.414 53 G HA2 0.114 4.074 3.960 -0.000 0.000 0.215 53 G HA3 0.114 4.074 3.960 -0.000 0.000 0.215 53 G C 1.000 175.806 174.900 -0.156 0.000 1.188 53 G CA 0.947 45.945 45.100 -0.170 0.000 0.783 53 G HN 0.370 nan 8.290 nan 0.000 0.537 54 L N -0.956 120.134 121.223 -0.222 0.000 2.719 54 L HA 0.517 4.857 4.340 -0.000 0.000 0.182 54 L C 1.767 178.446 176.870 -0.318 0.000 1.940 54 L CA 0.326 55.056 54.840 -0.183 0.000 2.839 54 L CB 0.386 42.351 42.059 -0.156 0.000 2.949 54 L HN 0.366 nan 8.230 nan 0.000 0.669 55 V N -0.559 119.170 119.914 -0.308 0.000 2.305 55 V HA -0.286 3.834 4.120 -0.000 0.000 0.118 55 V C 0.673 176.626 176.094 -0.235 0.000 0.453 55 V CA 1.232 63.320 62.300 -0.353 0.000 1.312 55 V CB -2.852 28.492 31.823 -0.799 0.000 1.544 55 V HN 0.857 nan 8.190 nan 0.000 0.972 56 A N -0.446 122.283 122.820 -0.151 0.000 2.616 56 A HA 0.484 4.804 4.320 -0.000 0.000 0.294 56 A C 0.568 178.140 177.584 -0.019 0.000 1.091 56 A CA 0.222 52.205 52.037 -0.091 0.000 0.971 56 A CB 0.041 18.989 19.000 -0.087 0.000 1.222 56 A HN 0.854 nan 8.150 nan 0.000 0.521 57 E N -0.110 120.092 120.200 0.003 0.000 2.415 57 E HA 0.448 4.798 4.350 -0.000 0.000 0.260 57 E C 0.241 176.867 176.600 0.042 0.000 1.016 57 E CA 0.356 56.817 56.400 0.101 0.000 0.924 57 E CB 0.550 30.257 29.700 0.012 0.000 0.961 57 E HN 0.541 nan 8.360 nan 0.000 0.459 58 A N 3.965 126.878 122.820 0.156 0.000 2.554 58 A HA 0.154 4.474 4.320 -0.000 0.000 0.203 58 A C -0.695 176.945 177.584 0.093 0.000 1.559 58 A CA -0.673 51.544 52.037 0.299 0.000 1.389 58 A CB -0.504 18.544 19.000 0.080 0.000 1.071 58 A HN 0.473 nan 8.150 nan 0.000 0.521 59 F N 1.423 121.495 119.950 0.203 0.000 2.659 59 F HA 0.450 4.977 4.527 -0.000 0.000 0.360 59 F C 1.579 177.422 175.800 0.072 0.000 1.218 59 F CA 0.663 58.720 58.000 0.096 0.000 1.317 59 F CB 0.167 39.202 39.000 0.059 0.000 1.697 59 F HN 0.554 nan 8.300 nan 0.000 0.637 60 G N 1.577 110.428 108.800 0.085 0.000 2.366 60 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.299 60 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.299 60 G C 0.599 175.486 174.900 -0.021 0.000 1.020 60 G CA 0.385 45.452 45.100 -0.054 0.000 1.026 60 G HN 0.741 nan 8.290 nan 0.000 0.512 61 F N -1.626 118.356 119.950 0.054 0.000 2.772 61 F HA 0.477 5.004 4.527 0.000 0.000 0.302 61 F C 1.071 176.882 175.800 0.018 0.000 1.225 61 F CA -0.092 57.943 58.000 0.058 0.000 1.429 61 F CB -0.091 38.959 39.000 0.083 0.000 1.104 61 F HN 0.179 nan 8.300 nan 0.000 0.550 62 K N -0.247 119.986 120.400 -0.278 0.000 1.757 62 K HA 0.435 4.755 4.320 -0.000 0.000 0.294 62 K C -0.377 176.144 176.600 -0.132 0.000 0.907 62 K CA -0.298 55.860 56.287 -0.216 0.000 0.665 62 K CB 0.494 32.758 32.500 -0.393 0.000 3.156 62 K HN -0.073 nan 8.250 nan 0.000 1.117 63 S N 2.148 117.767 115.700 -0.135 0.000 3.336 63 S HA -0.100 4.370 4.470 -0.000 0.000 0.759 63 S C -0.397 174.173 174.600 -0.050 0.000 0.608 63 S CA 0.991 59.139 58.200 -0.087 0.000 1.491 63 S CB -1.204 61.953 63.200 -0.072 0.000 0.999 63 S HN 0.682 nan 8.310 nan 0.000 0.929 64 D N 1.814 122.187 120.400 -0.045 0.000 2.772 64 D HA -0.118 4.522 4.640 -0.000 0.000 0.233 64 D C -1.320 174.972 176.300 -0.013 0.000 1.143 64 D CA 1.166 55.151 54.000 -0.026 0.000 0.700 64 D CB -0.554 40.234 40.800 -0.019 0.000 1.076 64 D HN 0.686 nan 8.370 nan 0.000 0.430 65 P HA 0.091 nan 4.420 nan 0.000 0.267 65 P C -0.022 177.291 177.300 0.021 0.000 1.200 65 P CA 0.272 63.374 63.100 0.004 0.000 0.772 65 P CB 0.700 32.398 31.700 -0.004 0.000 0.855 66 K N 1.663 122.082 120.400 0.032 0.000 2.185 66 K HA 0.288 4.608 4.320 -0.000 0.000 0.240 66 K C 1.436 178.068 176.600 0.052 0.000 0.983 66 K CA -0.646 55.664 56.287 0.039 0.000 0.873 66 K CB 0.854 33.376 32.500 0.036 0.000 1.118 66 K HN 0.200 nan 8.250 nan 0.000 0.441 67 K N 0.004 120.438 120.400 0.056 0.000 2.147 67 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 67 K C 1.490 178.138 176.600 0.081 0.000 1.049 67 K CA 1.761 58.090 56.287 0.069 0.000 0.936 67 K CB -0.040 32.497 32.500 0.062 0.000 0.722 67 K HN 0.656 nan 8.250 nan 0.000 0.446 68 S N 1.225 116.966 115.700 0.070 0.000 2.474 68 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 68 S C 1.221 175.873 174.600 0.087 0.000 0.997 68 S CA 1.080 59.326 58.200 0.076 0.000 0.949 68 S CB -0.123 63.111 63.200 0.058 0.000 0.766 68 S HN 0.179 nan 8.310 nan 0.000 0.517 69 D N 1.498 121.947 120.400 0.082 0.000 2.269 69 D HA 0.036 4.676 4.640 -0.000 0.000 0.208 69 D C 1.933 178.304 176.300 0.118 0.000 0.963 69 D CA 0.535 54.591 54.000 0.093 0.000 0.864 69 D CB -0.184 40.664 40.800 0.081 0.000 0.936 69 D HN 0.352 nan 8.370 nan 0.000 0.505 70 V N 1.217 121.200 119.914 0.115 0.000 2.358 70 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 70 V C 2.499 178.724 176.094 0.220 0.000 1.047 70 V CA 1.394 63.767 62.300 0.121 0.000 1.035 70 V CB -0.367 31.544 31.823 0.146 0.000 0.658 70 V HN 0.143 nan 8.190 nan 0.000 0.452 71 K N 0.031 120.567 120.400 0.227 0.000 2.026 71 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 71 K C 2.179 178.897 176.600 0.197 0.000 1.048 71 K CA 2.029 58.467 56.287 0.253 0.000 0.929 71 K CB -0.371 32.225 32.500 0.160 0.000 0.713 71 K HN 0.460 nan 8.250 nan 0.000 0.439 72 T N 0.470 115.106 114.554 0.137 0.000 2.699 72 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 72 T C 1.443 176.188 174.700 0.075 0.000 1.036 72 T CA 1.735 63.892 62.100 0.096 0.000 1.147 72 T CB -0.506 68.415 68.868 0.088 0.000 0.862 72 T HN 0.411 nan 8.240 nan 0.000 0.446 73 Y N 1.129 121.404 120.300 -0.042 0.000 2.070 73 Y HA -0.179 4.371 4.550 0.000 0.000 0.280 73 Y C 1.925 177.737 175.900 -0.146 0.000 1.148 73 Y CA 1.279 59.283 58.100 -0.160 0.000 1.125 73 Y CB -0.689 37.573 38.460 -0.329 0.000 0.975 73 Y HN 0.145 nan 8.280 nan 0.000 0.492 74 F N 0.377 120.315 119.950 -0.021 0.000 2.126 74 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 74 F C 2.558 178.276 175.800 -0.136 0.000 1.096 74 F CA 2.023 59.958 58.000 -0.108 0.000 1.255 74 F CB -1.312 37.730 39.000 0.070 0.000 0.997 74 F HN 0.022 nan 8.300 nan 0.000 0.479 75 T N -1.309 113.309 114.554 0.107 0.000 2.788 75 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 75 T C 2.000 176.682 174.700 -0.029 0.000 1.044 75 T CA 1.942 64.067 62.100 0.042 0.000 1.139 75 T CB -0.591 68.304 68.868 0.045 0.000 0.867 75 T HN 0.239 nan 8.240 nan 0.000 0.454 76 T N 1.726 116.225 114.554 -0.091 0.000 2.867 76 T HA -0.040 4.310 4.350 -0.000 0.000 0.268 76 T C 2.163 176.762 174.700 -0.169 0.000 1.057 76 T CA 0.695 62.720 62.100 -0.125 0.000 1.136 76 T CB -0.374 68.409 68.868 -0.143 0.000 0.874 76 T HN 0.171 nan 8.240 nan 0.000 0.466 77 V N 1.616 121.370 119.914 -0.267 0.000 2.358 77 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 77 V C 2.871 178.916 176.094 -0.082 0.000 1.047 77 V CA 1.546 63.709 62.300 -0.228 0.000 1.035 77 V CB -1.130 30.509 31.823 -0.307 0.000 0.658 77 V HN 0.501 nan 8.190 nan 0.000 0.452 78 A N 0.089 122.884 122.820 -0.043 0.000 1.933 78 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 78 A C 2.413 179.992 177.584 -0.008 0.000 1.175 78 A CA 2.033 54.066 52.037 -0.006 0.000 0.628 78 A CB -0.697 18.308 19.000 0.009 0.000 0.814 78 A HN 0.552 nan 8.150 nan 0.000 0.444 79 A N -0.238 122.570 122.820 -0.021 0.000 1.898 79 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 79 A C 2.118 179.696 177.584 -0.010 0.000 1.181 79 A CA 1.775 53.803 52.037 -0.015 0.000 0.620 79 A CB -0.404 18.582 19.000 -0.023 0.000 0.819 79 A HN 0.526 nan 8.150 nan 0.000 0.442 80 K N -0.357 120.029 120.400 -0.023 0.000 2.026 80 K HA -0.036 4.284 4.320 -0.000 0.000 0.208 80 K C 1.892 178.517 176.600 0.042 0.000 1.048 80 K CA 1.382 57.667 56.287 -0.003 0.000 0.929 80 K CB -0.397 32.083 32.500 -0.033 0.000 0.713 80 K HN 0.451 nan 8.250 nan 0.000 0.439 81 L N 0.967 122.212 121.223 0.037 0.000 2.012 81 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 81 L C 2.271 179.167 176.870 0.043 0.000 1.073 81 L CA 1.497 56.370 54.840 0.057 0.000 0.748 81 L CB -0.391 41.693 42.059 0.042 0.000 0.891 81 L HN 0.253 nan 8.230 nan 0.000 0.431 82 E N -0.109 120.108 120.200 0.027 0.000 2.110 82 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 82 E C 2.066 178.681 176.600 0.025 0.000 0.988 82 E CA 1.009 57.422 56.400 0.022 0.000 0.804 82 E CB 0.028 29.736 29.700 0.013 0.000 0.745 82 E HN 0.164 nan 8.360 nan 0.000 0.458 83 K N 0.650 121.066 120.400 0.027 0.000 2.147 83 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 83 K C 1.861 178.487 176.600 0.044 0.000 1.049 83 K CA 1.661 57.965 56.287 0.029 0.000 0.936 83 K CB -0.464 32.050 32.500 0.024 0.000 0.722 83 K HN -0.020 nan 8.250 nan 0.000 0.446 84 T N 0.463 115.055 114.554 0.063 0.000 2.777 84 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 84 T C 1.674 176.394 174.700 0.034 0.000 1.040 84 T CA 1.484 63.624 62.100 0.068 0.000 1.141 84 T CB -0.179 68.746 68.868 0.095 0.000 0.868 84 T HN 0.365 nan 8.240 nan 0.000 0.444 85 K N 0.576 120.994 120.400 0.029 0.000 2.057 85 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 85 K C 2.307 178.921 176.600 0.023 0.000 1.049 85 K CA 1.452 57.752 56.287 0.021 0.000 0.931 85 K CB -0.260 32.251 32.500 0.019 0.000 0.714 85 K HN 0.180 nan 8.250 nan 0.000 0.440 86 T N 1.625 116.193 114.554 0.024 0.000 2.708 86 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 86 T C 1.174 175.890 174.700 0.026 0.000 1.037 86 T CA 1.668 63.781 62.100 0.022 0.000 1.146 86 T CB -0.301 68.578 68.868 0.019 0.000 0.865 86 T HN 0.337 nan 8.240 nan 0.000 0.435 87 D N 0.857 121.275 120.400 0.030 0.000 2.097 87 D HA -0.026 4.614 4.640 -0.000 0.000 0.197 87 D C 2.076 178.400 176.300 0.040 0.000 0.984 87 D CA 0.653 54.673 54.000 0.033 0.000 0.826 87 D CB -0.494 40.327 40.800 0.035 0.000 0.973 87 D HN 0.156 nan 8.370 nan 0.000 0.460 88 L N 1.416 122.663 121.223 0.041 0.000 2.083 88 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 88 L C 1.455 178.353 176.870 0.048 0.000 1.083 88 L CA 1.395 56.267 54.840 0.054 0.000 0.752 88 L CB -0.521 41.563 42.059 0.042 0.000 0.899 88 L HN -0.041 nan 8.230 nan 0.000 0.433 89 N N -1.017 117.704 118.700 0.034 0.000 2.515 89 N HA -0.037 4.703 4.740 -0.000 0.000 0.191 89 N C 1.184 176.712 175.510 0.030 0.000 1.182 89 N CA 0.874 53.941 53.050 0.029 0.000 0.879 89 N CB 0.079 38.579 38.487 0.022 0.000 0.984 89 N HN 0.467 nan 8.380 nan 0.000 0.453 90 S N -1.056 114.666 115.700 0.036 0.000 2.602 90 S HA 0.260 4.730 4.470 -0.000 0.000 0.240 90 S C 1.404 176.029 174.600 0.042 0.000 0.992 90 S CA -0.448 57.773 58.200 0.034 0.000 0.971 90 S CB -0.001 63.218 63.200 0.032 0.000 0.855 90 S HN 0.116 nan 8.310 nan 0.000 0.481 91 L N 1.121 122.373 121.223 0.049 0.000 2.269 91 L HA 0.312 4.652 4.340 -0.000 0.000 0.200 91 L C -0.873 176.023 176.870 0.044 0.000 1.069 91 L CA -0.260 54.614 54.840 0.058 0.000 0.804 91 L CB -1.389 40.718 42.059 0.081 0.000 0.987 91 L HN 0.342 nan 8.230 nan 0.000 0.468 114 A N 1.984 124.792 122.820 -0.022 0.000 1.850 114 A HA 0.379 4.699 4.320 -0.000 0.000 0.212 114 A C 2.346 179.906 177.584 -0.039 0.000 1.208 114 A CA 1.480 53.499 52.037 -0.031 0.000 0.609 114 A CB -0.941 18.037 19.000 -0.037 0.000 0.860 114 A HN 1.124 nan 8.150 nan 0.000 0.448 115 V N -1.381 118.506 119.914 -0.045 0.000 2.626 115 V HA -0.173 3.947 4.120 -0.000 0.000 0.252 115 V C 2.111 178.185 176.094 -0.033 0.000 1.067 115 V CA 2.374 64.641 62.300 -0.056 0.000 1.081 115 V CB -0.786 30.999 31.823 -0.064 0.000 0.686 115 V HN 0.617 nan 8.190 nan 0.000 0.468 116 E N 2.173 122.361 120.200 -0.020 0.000 2.150 116 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 116 E C 2.119 178.712 176.600 -0.011 0.000 0.985 116 E CA 1.707 58.101 56.400 -0.010 0.000 0.814 116 E CB -0.500 29.198 29.700 -0.005 0.000 0.752 116 E HN 0.628 nan 8.360 nan 0.000 0.466 117 G N 0.772 109.561 108.800 -0.017 0.000 2.403 117 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.216 117 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.216 117 G C 1.717 176.606 174.900 -0.019 0.000 1.154 117 G CA 1.039 46.129 45.100 -0.016 0.000 0.784 117 G HN 0.424 nan 8.290 nan 0.000 0.538 118 A N 1.476 124.279 122.820 -0.027 0.000 1.855 118 A HA 0.044 4.363 4.320 -0.000 0.000 0.215 118 A C 2.373 179.947 177.584 -0.017 0.000 1.191 118 A CA 1.781 53.800 52.037 -0.030 0.000 0.613 118 A CB -0.489 18.480 19.000 -0.052 0.000 0.829 118 A HN 0.689 nan 8.150 nan 0.000 0.442 119 I N -1.862 118.702 120.570 -0.011 0.000 2.335 119 I HA -0.182 3.988 4.170 -0.000 0.000 0.251 119 I C 1.961 178.080 176.117 0.002 0.000 1.129 119 I CA 2.196 63.498 61.300 0.003 0.000 1.402 119 I CB -0.561 37.448 38.000 0.014 0.000 1.069 119 I HN 0.123 nan 8.210 nan 0.000 0.424 120 K N 1.480 121.879 120.400 -0.001 0.000 2.026 120 K HA -0.260 4.060 4.320 -0.000 0.000 0.208 120 K C 2.157 178.756 176.600 -0.001 0.000 1.048 120 K CA 2.202 58.489 56.287 -0.000 0.000 0.929 120 K CB -0.249 32.250 32.500 -0.002 0.000 0.713 120 K HN 0.688 nan 8.250 nan 0.000 0.439 121 E N -0.073 120.124 120.200 -0.004 0.000 2.047 121 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 121 E C 1.980 178.578 176.600 -0.003 0.000 0.987 121 E CA 1.143 57.540 56.400 -0.004 0.000 0.799 121 E CB 0.142 29.838 29.700 -0.008 0.000 0.752 121 E HN 0.063 nan 8.360 nan 0.000 0.449 122 V N 1.338 121.249 119.914 -0.005 0.000 2.343 122 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 122 V C 2.450 178.542 176.094 -0.003 0.000 1.051 122 V CA 1.998 64.294 62.300 -0.007 0.000 1.036 122 V CB -0.689 31.127 31.823 -0.012 0.000 0.654 122 V HN 0.437 nan 8.190 nan 0.000 0.451 123 S N -0.702 114.999 115.700 0.001 0.000 2.507 123 S HA -0.170 4.300 4.470 -0.000 0.000 0.235 123 S C 1.754 176.357 174.600 0.006 0.000 0.988 123 S CA 1.413 59.616 58.200 0.005 0.000 0.944 123 S CB -0.265 62.940 63.200 0.008 0.000 0.762 123 S HN 0.756 nan 8.310 nan 0.000 0.526 124 E N 0.804 121.006 120.200 0.004 0.000 2.086 124 E HA 0.090 4.440 4.350 -0.000 0.000 0.190 124 E C 1.982 178.586 176.600 0.007 0.000 0.975 124 E CA 0.380 56.782 56.400 0.005 0.000 0.813 124 E CB -0.128 29.574 29.700 0.003 0.000 0.768 124 E HN 0.503 nan 8.360 nan 0.000 0.457 125 L N 1.028 122.255 121.223 0.007 0.000 2.056 125 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 125 L C 2.242 179.121 176.870 0.015 0.000 1.078 125 L CA 1.158 56.005 54.840 0.011 0.000 0.749 125 L CB -0.257 41.808 42.059 0.010 0.000 0.901 125 L HN 0.296 nan 8.230 nan 0.000 0.433 126 L N -0.248 120.983 121.223 0.014 0.000 2.079 126 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 126 L C 2.299 179.180 176.870 0.018 0.000 1.081 126 L CA 1.327 56.178 54.840 0.019 0.000 0.752 126 L CB -0.751 41.318 42.059 0.017 0.000 0.896 126 L HN 0.318 nan 8.230 nan 0.000 0.433 127 D N 0.241 120.649 120.400 0.013 0.000 2.117 127 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 127 D C 2.183 178.490 176.300 0.010 0.000 0.982 127 D CA 1.166 55.173 54.000 0.010 0.000 0.828 127 D CB -0.001 40.804 40.800 0.008 0.000 0.967 127 D HN 0.338 nan 8.370 nan 0.000 0.464 128 K N 0.360 120.767 120.400 0.011 0.000 2.057 128 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 128 K C 2.388 178.997 176.600 0.015 0.000 1.050 128 K CA 0.525 56.819 56.287 0.011 0.000 0.935 128 K CB -0.098 32.410 32.500 0.012 0.000 0.715 128 K HN 0.103 nan 8.250 nan 0.000 0.439 129 L N 0.634 121.871 121.223 0.023 0.000 2.046 129 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 129 L C 2.352 179.239 176.870 0.028 0.000 1.077 129 L CA 0.925 55.785 54.840 0.032 0.000 0.747 129 L CB -0.505 41.580 42.059 0.043 0.000 0.896 129 L HN -0.001 nan 8.230 nan 0.000 0.432 130 V N -0.078 119.849 119.914 0.021 0.000 2.343 130 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 130 V C 2.478 178.574 176.094 0.004 0.000 1.051 130 V CA 1.731 64.040 62.300 0.015 0.000 1.036 130 V CB -0.552 31.279 31.823 0.013 0.000 0.654 130 V HN 0.423 nan 8.190 nan 0.000 0.451 131 K N 0.414 120.814 120.400 0.001 0.000 2.026 131 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 131 K C 2.321 178.909 176.600 -0.021 0.000 1.048 131 K CA 1.557 57.839 56.287 -0.009 0.000 0.929 131 K CB -0.450 32.046 32.500 -0.005 0.000 0.713 131 K HN 0.470 nan 8.250 nan 0.000 0.439 132 A N 1.069 123.880 122.820 -0.015 0.000 1.933 132 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 132 A C 2.355 179.900 177.584 -0.065 0.000 1.175 132 A CA 1.279 53.299 52.037 -0.029 0.000 0.628 132 A CB -0.555 18.443 19.000 -0.005 0.000 0.814 132 A HN 0.077 nan 8.150 nan 0.000 0.444 133 V N -0.214 119.678 119.914 -0.036 0.000 2.515 133 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 133 V C 2.456 178.475 176.094 -0.126 0.000 1.058 133 V CA 2.237 64.506 62.300 -0.052 0.000 1.064 133 V CB -0.564 31.295 31.823 0.059 0.000 0.675 133 V HN 0.406 nan 8.190 nan 0.000 0.461 134 K N 0.183 120.540 120.400 -0.072 0.000 2.148 134 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 134 K C 2.172 178.713 176.600 -0.099 0.000 1.050 134 K CA 1.515 57.764 56.287 -0.063 0.000 0.942 134 K CB -0.742 31.738 32.500 -0.032 0.000 0.724 134 K HN 0.504 nan 8.250 nan 0.000 0.446 135 T N -0.006 114.476 114.554 -0.121 0.000 2.770 135 T HA -0.046 4.304 4.350 -0.000 0.000 0.263 135 T C 1.856 176.434 174.700 -0.203 0.000 1.039 135 T CA 1.224 63.251 62.100 -0.122 0.000 1.142 135 T CB -0.309 68.502 68.868 -0.096 0.000 0.868 135 T HN 0.266 nan 8.240 nan 0.000 0.435 136 A N 1.488 124.090 122.820 -0.364 0.000 1.902 136 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 136 A C 2.230 179.447 177.584 -0.613 0.000 1.181 136 A CA 1.895 53.528 52.037 -0.673 0.000 0.623 136 A CB -0.605 17.566 19.000 -1.382 0.000 0.818 136 A HN 0.604 nan 8.150 nan 0.000 0.443 137 E N -0.520 119.421 120.200 -0.430 0.000 2.031 137 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 137 E C 2.120 178.708 176.600 -0.019 0.000 0.994 137 E CA 1.154 57.507 56.400 -0.079 0.000 0.800 137 E CB -0.479 29.229 29.700 0.014 0.000 0.752 137 E HN 0.487 nan 8.360 nan 0.000 0.447 138 G N 0.330 109.101 108.800 -0.047 0.000 2.448 138 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 138 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 138 G C 1.521 176.413 174.900 -0.013 0.000 1.127 138 G CA 0.835 45.924 45.100 -0.019 0.000 0.766 138 G HN 0.405 nan 8.290 nan 0.000 0.552 139 A N 0.196 122.994 122.820 -0.037 0.000 2.123 139 A HA 0.322 4.642 4.320 -0.000 0.000 0.214 139 A C 1.784 179.382 177.584 0.023 0.000 1.152 139 A CA 0.747 52.774 52.037 -0.016 0.000 0.728 139 A CB 0.053 19.028 19.000 -0.042 0.000 0.814 139 A HN 0.166 nan 8.150 nan 0.000 0.464 140 S N 1.531 117.263 115.700 0.054 0.000 4.183 140 S HA 0.154 4.624 4.470 -0.000 0.000 0.195 140 S C 1.185 175.840 174.600 0.091 0.000 1.421 140 S CA 0.360 58.631 58.200 0.118 0.000 0.920 140 S CB -0.249 63.094 63.200 0.238 0.000 1.525 140 S HN 0.674 nan 8.310 nan 0.000 0.447 141 S N 0.455 116.191 115.700 0.060 0.000 2.593 141 S HA 0.160 4.630 4.470 -0.000 0.000 0.217 141 S C 1.192 175.819 174.600 0.044 0.000 0.966 141 S CA -0.394 57.834 58.200 0.046 0.000 0.914 141 S CB -0.064 63.154 63.200 0.030 0.000 0.776 141 S HN 0.594 nan 8.310 nan 0.000 0.523 142 G N 1.429 110.260 108.800 0.051 0.000 2.614 142 G HA2 0.365 4.325 3.960 -0.000 0.000 0.239 142 G HA3 0.365 4.325 3.960 -0.000 0.000 0.239 142 G C 0.707 175.633 174.900 0.043 0.000 1.240 142 G CA 0.374 45.500 45.100 0.043 0.000 0.842 142 G HN 0.461 nan 8.290 nan 0.000 0.584 143 T N -2.545 112.029 114.554 0.033 0.000 2.992 143 T HA 0.554 4.903 4.350 -0.000 0.000 0.255 143 T C 1.107 175.824 174.700 0.029 0.000 0.938 143 T CA 0.846 62.965 62.100 0.032 0.000 0.895 143 T CB 0.068 68.951 68.868 0.025 0.000 1.221 143 T HN 0.938 nan 8.240 nan 0.000 0.512 144 A N 1.786 124.622 122.820 0.025 0.000 2.267 144 A HA 0.856 5.176 4.320 -0.000 0.000 0.271 144 A C 0.862 178.466 177.584 0.033 0.000 1.131 144 A CA -0.244 51.808 52.037 0.024 0.000 0.818 144 A CB -0.386 18.624 19.000 0.016 0.000 1.118 144 A HN 0.927 nan 8.150 nan 0.000 0.501 145 A N -0.315 122.525 122.820 0.034 0.000 2.483 145 A HA 0.369 4.689 4.320 -0.000 0.000 0.238 145 A C 1.246 178.868 177.584 0.062 0.000 1.070 145 A CA -0.318 51.743 52.037 0.041 0.000 0.770 145 A CB -0.208 18.814 19.000 0.035 0.000 1.008 145 A HN 0.659 nan 8.150 nan 0.000 0.497 146 I N 2.171 122.779 120.570 0.064 0.000 2.127 146 I HA -0.177 3.993 4.170 -0.000 0.000 0.241 146 I C 2.013 178.225 176.117 0.158 0.000 1.075 146 I CA 2.275 63.631 61.300 0.093 0.000 1.334 146 I CB -1.466 36.573 38.000 0.064 0.000 1.040 146 I HN 0.729 nan 8.210 nan 0.000 0.405 147 G N 2.522 111.387 108.800 0.109 0.000 3.943 147 G HA2 0.080 4.039 3.960 -0.000 0.000 0.275 147 G HA3 0.080 4.039 3.960 -0.000 0.000 0.275 147 G C 0.200 175.189 174.900 0.148 0.000 1.234 147 G CA -0.291 44.880 45.100 0.118 0.000 1.522 147 G HN 0.140 nan 8.290 nan 0.000 0.636 148 E N 0.358 120.671 120.200 0.190 0.000 2.480 148 E HA 0.078 4.428 4.350 -0.000 0.000 0.258 148 E C -0.302 176.394 176.600 0.161 0.000 0.984 148 E CA 0.378 56.851 56.400 0.121 0.000 0.930 148 E CB 1.950 31.688 29.700 0.064 0.000 0.936 148 E HN 0.061 nan 8.360 nan 0.000 0.466 149 V N 4.357 124.323 119.914 0.086 0.000 2.444 149 V HA 0.313 4.433 4.120 -0.000 0.000 0.294 149 V C -0.140 175.975 176.094 0.036 0.000 1.022 149 V CA -0.725 61.618 62.300 0.072 0.000 0.850 149 V CB 2.025 33.870 31.823 0.037 0.000 0.992 149 V HN 0.394 nan 8.190 nan 0.000 0.426 150 V N 4.463 124.394 119.914 0.028 0.000 2.735 150 V HA 0.872 4.992 4.120 -0.000 0.000 0.310 150 V C 0.498 176.595 176.094 0.003 0.000 1.061 150 V CA 0.375 62.679 62.300 0.008 0.000 0.913 150 V CB 2.161 33.982 31.823 -0.004 0.000 1.005 150 V HN 0.958 nan 8.190 nan 0.000 0.428 151 A N 3.580 126.399 122.820 -0.002 0.000 2.456 151 A HA 0.439 4.759 4.320 -0.000 0.000 0.237 151 A C 0.289 177.867 177.584 -0.011 0.000 1.217 151 A CA -0.145 51.888 52.037 -0.006 0.000 0.962 151 A CB 0.151 19.148 19.000 -0.006 0.000 1.079 151 A HN 0.755 nan 8.150 nan 0.000 0.536 152 D N 0.871 121.265 120.400 -0.010 0.000 2.274 152 D HA 0.443 5.083 4.640 -0.000 0.000 0.239 152 D C 1.167 177.459 176.300 -0.014 0.000 1.104 152 D CA 0.467 54.460 54.000 -0.012 0.000 0.840 152 D CB 1.767 42.562 40.800 -0.009 0.000 1.100 152 D HN 0.159 nan 8.370 nan 0.000 0.477 153 A N 3.124 125.934 122.820 -0.016 0.000 2.084 153 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 153 A C 1.534 179.110 177.584 -0.014 0.000 1.161 153 A CA 1.381 53.408 52.037 -0.017 0.000 0.653 153 A CB -0.015 18.974 19.000 -0.019 0.000 0.802 153 A HN 0.477 nan 8.150 nan 0.000 0.457 154 D N -0.359 120.034 120.400 -0.012 0.000 2.162 154 D HA 0.072 4.711 4.640 -0.000 0.000 0.203 154 D C 2.145 178.438 176.300 -0.011 0.000 0.967 154 D CA 1.244 55.238 54.000 -0.010 0.000 0.840 154 D CB -0.224 40.571 40.800 -0.008 0.000 0.972 154 D HN 0.460 nan 8.370 nan 0.000 0.482 155 A N 1.039 123.852 122.820 -0.012 0.000 2.016 155 A HA 0.266 4.586 4.320 -0.000 0.000 0.217 155 A C 1.404 178.977 177.584 -0.019 0.000 1.162 155 A CA 0.611 52.640 52.037 -0.013 0.000 0.662 155 A CB -0.221 18.772 19.000 -0.011 0.000 0.812 155 A HN 0.188 nan 8.150 nan 0.000 0.450 156 A N 0.537 123.345 122.820 -0.020 0.000 2.477 156 A HA 0.505 4.825 4.320 -0.000 0.000 0.246 156 A C 0.345 177.914 177.584 -0.026 0.000 1.078 156 A CA 0.434 52.454 52.037 -0.028 0.000 0.770 156 A CB -0.031 18.955 19.000 -0.024 0.000 1.011 156 A HN 0.696 nan 8.150 nan 0.000 0.494 157 K N 0.127 120.506 120.400 -0.035 0.000 2.499 157 K HA 0.691 5.011 4.320 -0.000 0.000 0.284 157 K C -0.738 175.844 176.600 -0.030 0.000 1.039 157 K CA -0.637 55.634 56.287 -0.026 0.000 0.873 157 K CB 0.844 33.330 32.500 -0.023 0.000 1.545 157 K HN 0.784 nan 8.250 nan 0.000 0.402 158 V N -1.398 118.506 119.914 -0.017 0.000 2.743 158 V HA 0.778 4.898 4.120 -0.000 0.000 0.301 158 V C 0.207 176.289 176.094 -0.020 0.000 1.057 158 V CA -0.571 61.724 62.300 -0.009 0.000 1.006 158 V CB 0.965 32.793 31.823 0.008 0.000 1.024 158 V HN 0.904 nan 8.190 nan 0.000 0.473 159 A N 2.086 124.895 122.820 -0.019 0.000 2.388 159 A HA 0.361 4.681 4.320 -0.000 0.000 0.257 159 A C 0.212 177.794 177.584 -0.004 0.000 1.095 159 A CA -0.129 51.893 52.037 -0.024 0.000 0.791 159 A CB -0.185 18.800 19.000 -0.025 0.000 1.029 159 A HN 1.127 nan 8.150 nan 0.000 0.489 160 D N 1.257 121.655 120.400 -0.003 0.000 2.451 160 D HA 0.034 4.674 4.640 -0.000 0.000 0.254 160 D C 1.480 177.786 176.300 0.010 0.000 1.204 160 D CA 0.632 54.634 54.000 0.004 0.000 0.896 160 D CB 0.597 41.400 40.800 0.005 0.000 1.136 160 D HN 0.570 nan 8.370 nan 0.000 0.499 161 K N 3.094 123.500 120.400 0.011 0.000 2.211 161 K HA -0.146 4.174 4.320 -0.000 0.000 0.203 161 K C 1.740 178.347 176.600 0.012 0.000 1.050 161 K CA 0.956 57.252 56.287 0.014 0.000 0.945 161 K CB -0.023 32.484 32.500 0.013 0.000 0.732 161 K HN 0.333 nan 8.250 nan 0.000 0.451 162 A N 1.568 124.393 122.820 0.009 0.000 1.898 162 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 162 A C 2.376 179.964 177.584 0.007 0.000 1.181 162 A CA 1.851 53.892 52.037 0.006 0.000 0.620 162 A CB -0.801 18.201 19.000 0.004 0.000 0.819 162 A HN 0.417 nan 8.150 nan 0.000 0.442 163 S N -0.685 115.022 115.700 0.012 0.000 2.356 163 S HA -0.127 4.343 4.470 -0.000 0.000 0.223 163 S C 1.949 176.562 174.600 0.023 0.000 1.032 163 S CA 1.668 59.879 58.200 0.018 0.000 1.005 163 S CB -0.515 62.699 63.200 0.024 0.000 0.867 163 S HN 0.283 nan 8.310 nan 0.000 0.449 164 V N 2.263 122.192 119.914 0.026 0.000 2.261 164 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 164 V C 2.484 178.594 176.094 0.026 0.000 1.047 164 V CA 2.131 64.451 62.300 0.034 0.000 1.015 164 V CB -0.657 31.188 31.823 0.037 0.000 0.642 164 V HN 0.497 nan 8.190 nan 0.000 0.446 165 K N 0.247 120.657 120.400 0.017 0.000 2.097 165 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 165 K C 2.245 178.846 176.600 0.000 0.000 1.049 165 K CA 1.430 57.722 56.287 0.009 0.000 0.933 165 K CB -0.646 31.858 32.500 0.006 0.000 0.717 165 K HN 0.559 nan 8.250 nan 0.000 0.442 166 G N 1.674 110.471 108.800 -0.004 0.000 2.418 166 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 166 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 166 G C 1.535 176.413 174.900 -0.037 0.000 1.158 166 G CA 0.579 45.666 45.100 -0.021 0.000 0.771 166 G HN 0.123 nan 8.290 nan 0.000 0.545 167 I N 1.294 121.855 120.570 -0.015 0.000 2.202 167 I HA -0.140 4.030 4.170 -0.000 0.000 0.242 167 I C 3.298 179.415 176.117 -0.000 0.000 1.091 167 I CA 0.947 62.239 61.300 -0.012 0.000 1.368 167 I CB -0.213 37.823 38.000 0.061 0.000 1.058 167 I HN 0.239 nan 8.210 nan 0.000 0.410 168 A N 0.638 123.469 122.820 0.018 0.000 1.877 168 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 168 A C 2.422 180.009 177.584 0.005 0.000 1.186 168 A CA 1.818 53.869 52.037 0.022 0.000 0.620 168 A CB -0.552 18.461 19.000 0.022 0.000 0.822 168 A HN 0.314 nan 8.150 nan 0.000 0.443 169 K N -0.569 119.826 120.400 -0.009 0.000 2.057 169 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 169 K C 2.082 178.665 176.600 -0.030 0.000 1.049 169 K CA 1.476 57.753 56.287 -0.016 0.000 0.931 169 K CB -0.568 31.920 32.500 -0.020 0.000 0.714 169 K HN 0.406 nan 8.250 nan 0.000 0.440 170 G N 1.708 110.471 108.800 -0.062 0.000 2.418 170 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 170 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 170 G C 1.592 176.456 174.900 -0.059 0.000 1.158 170 G CA 0.908 45.945 45.100 -0.105 0.000 0.771 170 G HN 0.280 nan 8.290 nan 0.000 0.545 171 I N 0.551 121.112 120.570 -0.015 0.000 2.208 171 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 171 I C 2.704 178.847 176.117 0.043 0.000 1.097 171 I CA 1.598 62.931 61.300 0.056 0.000 1.363 171 I CB -0.227 37.825 38.000 0.087 0.000 1.051 171 I HN 0.193 nan 8.210 nan 0.000 0.413 172 K N 1.397 121.810 120.400 0.022 0.000 2.026 172 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 172 K C 1.972 178.581 176.600 0.016 0.000 1.048 172 K CA 1.697 57.996 56.287 0.019 0.000 0.929 172 K CB -0.063 32.443 32.500 0.010 0.000 0.713 172 K HN 0.266 nan 8.250 nan 0.000 0.439 173 E N 0.369 120.571 120.200 0.004 0.000 2.160 173 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 173 E C 1.948 178.556 176.600 0.013 0.000 0.991 173 E CA 1.301 57.702 56.400 0.001 0.000 0.810 173 E CB -0.024 29.667 29.700 -0.014 0.000 0.742 173 E HN 0.395 nan 8.360 nan 0.000 0.466 174 I N -0.076 120.509 120.570 0.025 0.000 2.286 174 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 174 I C 2.198 178.346 176.117 0.052 0.000 1.104 174 I CA 0.538 61.868 61.300 0.049 0.000 1.397 174 I CB -0.111 37.943 38.000 0.090 0.000 1.072 174 I HN -0.002 nan 8.210 nan 0.000 0.417 175 V N 1.140 121.084 119.914 0.050 0.000 2.343 175 V HA -0.266 3.853 4.120 -0.000 0.000 0.247 175 V C 2.343 178.458 176.094 0.034 0.000 1.051 175 V CA 1.949 64.277 62.300 0.045 0.000 1.036 175 V CB -0.734 31.113 31.823 0.040 0.000 0.654 175 V HN 0.460 nan 8.190 nan 0.000 0.451 176 E N 0.592 120.807 120.200 0.026 0.000 2.046 176 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 176 E C 2.370 178.983 176.600 0.021 0.000 0.982 176 E CA 1.171 57.583 56.400 0.020 0.000 0.800 176 E CB -0.411 29.298 29.700 0.014 0.000 0.756 176 E HN 0.567 nan 8.360 nan 0.000 0.449 177 A N 1.704 124.537 122.820 0.022 0.000 1.948 177 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 177 A C 2.339 179.938 177.584 0.026 0.000 1.177 177 A CA 1.831 53.881 52.037 0.022 0.000 0.636 177 A CB -0.565 18.448 19.000 0.023 0.000 0.815 177 A HN 0.287 nan 8.150 nan 0.000 0.449 178 A N -1.734 121.107 122.820 0.034 0.000 2.238 178 A HA 0.416 4.736 4.320 -0.000 0.000 0.208 178 A C 1.719 179.322 177.584 0.031 0.000 1.177 178 A CA 1.125 53.185 52.037 0.038 0.000 0.804 178 A CB -1.022 18.007 19.000 0.049 0.000 0.823 178 A HN 1.964 nan 8.150 nan 0.000 0.482 179 G N -1.493 107.322 108.800 0.026 0.000 2.295 179 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.287 179 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.287 179 G C 0.763 175.677 174.900 0.024 0.000 1.055 179 G CA 0.444 45.557 45.100 0.022 0.000 0.922 179 G HN 1.384 nan 8.290 nan 0.000 0.503 180 G N -1.017 107.799 108.800 0.027 0.000 3.519 180 G HA2 0.391 4.351 3.960 -0.000 0.000 0.269 180 G HA3 0.391 4.351 3.960 -0.000 0.000 0.269 180 G C 1.303 176.218 174.900 0.024 0.000 1.028 180 G CA 1.398 46.514 45.100 0.027 0.000 0.809 180 G HN 0.917 nan 8.290 nan 0.000 0.521 181 S N 0.796 116.509 115.700 0.021 0.000 2.359 181 S HA -0.222 4.248 4.470 -0.000 0.000 0.222 181 S C 2.099 176.708 174.600 0.015 0.000 1.038 181 S CA 2.222 60.433 58.200 0.018 0.000 1.051 181 S CB -0.262 62.947 63.200 0.015 0.000 0.944 181 S HN 0.553 nan 8.310 nan 0.000 0.433 182 E N 0.151 120.359 120.200 0.013 0.000 2.118 182 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 182 E C 2.037 178.644 176.600 0.012 0.000 0.992 182 E CA 1.112 57.518 56.400 0.011 0.000 0.804 182 E CB -0.052 29.654 29.700 0.009 0.000 0.741 182 E HN 0.343 nan 8.360 nan 0.000 0.458 183 K N 0.740 121.149 120.400 0.015 0.000 1.985 183 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 183 K C 2.349 178.959 176.600 0.016 0.000 1.047 183 K CA 0.925 57.221 56.287 0.016 0.000 0.932 183 K CB -0.862 31.649 32.500 0.020 0.000 0.716 183 K HN 0.287 nan 8.250 nan 0.000 0.439 184 L N 1.475 122.709 121.223 0.019 0.000 1.990 184 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 184 L C 2.347 179.226 176.870 0.014 0.000 1.072 184 L CA 1.717 56.568 54.840 0.019 0.000 0.755 184 L CB -0.262 41.811 42.059 0.023 0.000 0.889 184 L HN 0.257 nan 8.230 nan 0.000 0.432 185 K N -0.586 119.821 120.400 0.012 0.000 2.360 185 K HA -0.115 4.204 4.320 -0.000 0.000 0.201 185 K C 1.809 178.412 176.600 0.006 0.000 1.046 185 K CA 0.997 57.288 56.287 0.007 0.000 0.945 185 K CB -0.139 32.365 32.500 0.006 0.000 0.750 185 K HN 0.354 nan 8.250 nan 0.000 0.464 186 A N 1.160 123.984 122.820 0.007 0.000 2.167 186 A HA 0.024 4.344 4.320 -0.000 0.000 0.214 186 A C 0.820 178.407 177.584 0.006 0.000 1.151 186 A CA 0.126 52.166 52.037 0.006 0.000 0.735 186 A CB -0.023 18.981 19.000 0.007 0.000 0.802 186 A HN 0.010 nan 8.150 nan 0.000 0.467 187 V N 1.275 121.193 119.914 0.007 0.000 2.540 187 V HA 0.269 4.389 4.120 -0.000 0.000 0.297 187 V C 1.097 177.193 176.094 0.003 0.000 1.024 187 V CA -0.257 62.047 62.300 0.007 0.000 1.105 187 V CB -0.096 31.732 31.823 0.008 0.000 0.938 187 V HN 0.516 nan 8.190 nan 0.000 0.482 188 A N 5.130 127.952 122.820 0.003 0.000 2.548 188 A HA 0.504 4.824 4.320 -0.000 0.000 0.247 188 A C 0.891 178.475 177.584 -0.001 0.000 1.067 188 A CA 0.380 52.417 52.037 0.000 0.000 0.757 188 A CB -0.155 18.846 19.000 0.001 0.000 0.996 188 A HN 1.444 nan 8.150 nan 0.000 0.504 189 A N 2.293 125.111 122.820 -0.004 0.000 2.386 189 A HA 0.554 4.874 4.320 -0.000 0.000 0.246 189 A C 0.907 178.487 177.584 -0.007 0.000 1.089 189 A CA 0.255 52.288 52.037 -0.008 0.000 0.790 189 A CB -0.093 18.900 19.000 -0.011 0.000 1.042 189 A HN 2.210 nan 8.150 nan 0.000 0.497 190 A N 0.912 123.726 122.820 -0.010 0.000 2.340 190 A HA 0.570 4.890 4.320 -0.000 0.000 0.268 190 A C 0.203 177.782 177.584 -0.009 0.000 1.100 190 A CA -0.370 51.663 52.037 -0.008 0.000 0.803 190 A CB 0.239 19.234 19.000 -0.008 0.000 1.043 190 A HN 0.743 nan 8.150 nan 0.000 0.488 191 K N 0.536 120.933 120.400 -0.005 0.000 2.259 191 K HA 0.728 5.048 4.320 -0.000 0.000 0.249 191 K C 0.507 177.106 176.600 -0.002 0.000 0.942 191 K CA -0.156 56.129 56.287 -0.004 0.000 0.816 191 K CB 2.163 34.662 32.500 -0.003 0.000 1.155 191 K HN 1.047 nan 8.250 nan 0.000 0.428 192 G N 0.747 109.547 108.800 -0.000 0.000 2.725 192 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.100 192 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.100 192 G C -0.765 174.139 174.900 0.006 0.000 2.315 192 G CA -0.055 45.047 45.100 0.003 0.000 1.153 192 G HN 0.653 nan 8.290 nan 0.000 0.325 193 E N 0.398 120.603 120.200 0.009 0.000 3.547 193 E HA -0.191 4.159 4.350 -0.000 0.000 0.309 193 E C 0.873 177.487 176.600 0.024 0.000 0.855 193 E CA 0.731 57.140 56.400 0.015 0.000 1.122 193 E CB -1.478 28.228 29.700 0.010 0.000 1.569 193 E HN 0.638 nan 8.360 nan 0.000 0.429 194 N N -0.009 118.705 118.700 0.024 0.000 2.280 194 N HA 0.004 4.744 4.740 -0.000 0.000 0.192 194 N C 0.541 176.073 175.510 0.036 0.000 1.109 194 N CA 0.036 53.101 53.050 0.025 0.000 0.855 194 N CB 0.231 38.728 38.487 0.018 0.000 0.974 194 N HN 0.099 nan 8.380 nan 0.000 0.482 195 N N 1.323 120.053 118.700 0.050 0.000 2.238 195 N HA 0.028 4.768 4.740 -0.000 0.000 0.222 195 N C 1.004 176.584 175.510 0.117 0.000 1.133 195 N CA -0.021 53.071 53.050 0.071 0.000 0.854 195 N CB 0.544 39.072 38.487 0.069 0.000 1.041 195 N HN 0.541 nan 8.380 nan 0.000 0.510 196 K N -0.018 120.453 120.400 0.118 0.000 2.442 196 K HA -0.036 4.284 4.320 -0.000 0.000 0.199 196 K C 1.626 178.297 176.600 0.118 0.000 1.044 196 K CA 1.143 57.542 56.287 0.188 0.000 0.941 196 K CB -0.313 32.273 32.500 0.143 0.000 0.759 196 K HN -0.058 nan 8.250 nan 0.000 0.472 197 G N 1.166 110.006 108.800 0.067 0.000 2.625 197 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.214 197 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.214 197 G C 1.498 176.420 174.900 0.036 0.000 1.132 197 G CA 0.432 45.545 45.100 0.022 0.000 0.782 197 G HN 0.435 nan 8.290 nan 0.000 0.538 198 A N 0.682 123.567 122.820 0.108 0.000 2.119 198 A HA 0.244 4.564 4.320 -0.000 0.000 0.217 198 A C 2.538 180.234 177.584 0.186 0.000 1.153 198 A CA 1.511 53.660 52.037 0.187 0.000 0.692 198 A CB -0.493 18.684 19.000 0.294 0.000 0.799 198 A HN 0.406 nan 8.150 nan 0.000 0.458 199 G N 0.036 108.697 108.800 -0.232 0.000 2.470 199 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 199 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 199 G C 1.472 176.269 174.900 -0.172 0.000 1.121 199 G CA 0.870 45.468 45.100 -0.836 0.000 0.766 199 G HN 0.610 nan 8.290 nan 0.000 0.553 200 K N -0.132 120.241 120.400 -0.046 0.000 2.360 200 K HA 0.103 4.422 4.320 -0.000 0.000 0.201 200 K C 2.051 178.719 176.600 0.113 0.000 1.046 200 K CA 0.334 56.648 56.287 0.045 0.000 0.945 200 K CB -0.126 32.409 32.500 0.058 0.000 0.750 200 K HN 0.328 nan 8.250 nan 0.000 0.464 201 L N -0.543 120.780 121.223 0.167 0.000 2.395 201 L HA -0.012 4.328 4.340 -0.000 0.000 0.218 201 L C 1.144 178.007 176.870 -0.011 0.000 1.130 201 L CA 0.548 55.445 54.840 0.094 0.000 0.826 201 L CB -0.093 42.018 42.059 0.086 0.000 0.941 201 L HN 0.073 nan 8.230 nan 0.000 0.451 202 F N -0.024 119.949 119.950 0.038 0.000 2.765 202 F HA 0.227 4.754 4.527 -0.000 0.000 0.302 202 F C 1.784 177.576 175.800 -0.014 0.000 1.111 202 F CA -0.293 57.713 58.000 0.010 0.000 1.359 202 F CB -0.618 38.395 39.000 0.022 0.000 1.097 202 F HN -0.083 nan 8.300 nan 0.000 0.577 203 G N 0.579 109.461 108.800 0.137 0.000 2.582 203 G HA2 0.307 4.267 3.960 -0.000 0.000 0.232 203 G HA3 0.307 4.267 3.960 -0.000 0.000 0.232 203 G C -0.029 174.900 174.900 0.048 0.000 1.458 203 G CA -0.670 44.486 45.100 0.094 0.000 1.062 203 G HN 0.221 nan 8.290 nan 0.000 0.566 204 K N -1.323 119.096 120.400 0.032 0.000 2.179 204 K HA 0.738 5.058 4.320 -0.000 0.000 0.238 204 K C -0.311 176.281 176.600 -0.013 0.000 1.033 204 K CA -0.460 55.828 56.287 0.002 0.000 0.926 204 K CB 1.328 33.824 32.500 -0.007 0.000 1.151 204 K HN 0.521 nan 8.250 nan 0.000 0.492 205 A N -0.549 122.258 122.820 -0.021 0.000 2.350 205 A HA 0.833 5.153 4.320 -0.000 0.000 0.318 205 A C 0.141 177.705 177.584 -0.034 0.000 1.132 205 A CA -0.175 51.848 52.037 -0.025 0.000 0.811 205 A CB 0.957 19.946 19.000 -0.017 0.000 1.313 205 A HN 1.117 nan 8.150 nan 0.000 0.454 206 G N -1.198 107.581 108.800 -0.035 0.000 2.447 206 G HA2 0.369 4.329 3.960 -0.000 0.000 0.220 206 G HA3 0.369 4.329 3.960 -0.000 0.000 0.220 206 G C 0.918 175.787 174.900 -0.051 0.000 1.261 206 G CA 0.481 45.559 45.100 -0.037 0.000 1.000 206 G HN 2.020 nan 8.290 nan 0.000 0.515 207 A N -0.675 122.116 122.820 -0.048 0.000 1.972 207 A HA 0.417 4.737 4.320 -0.000 0.000 0.219 207 A C 2.531 180.063 177.584 -0.087 0.000 1.169 207 A CA 2.914 54.918 52.037 -0.055 0.000 0.635 207 A CB -0.636 18.340 19.000 -0.039 0.000 0.810 207 A HN 2.383 nan 8.150 nan 0.000 0.446 208 A N -0.998 121.762 122.820 -0.099 0.000 2.370 208 A HA 0.654 4.974 4.320 -0.000 0.000 0.238 208 A C 0.990 178.419 177.584 -0.259 0.000 1.289 208 A CA 0.524 52.471 52.037 -0.150 0.000 0.885 208 A CB -0.840 18.103 19.000 -0.095 0.000 0.961 208 A HN 0.796 nan 8.150 nan 0.000 0.499 209 A N -1.031 121.654 122.820 -0.224 0.000 2.264 209 A HA 0.607 4.927 4.320 -0.000 0.000 0.304 209 A C 0.657 178.038 177.584 -0.339 0.000 1.100 209 A CA -0.379 51.520 52.037 -0.230 0.000 0.839 209 A CB 0.352 19.298 19.000 -0.090 0.000 1.121 209 A HN 0.483 nan 8.150 nan 0.000 0.496 210 H N 0.852 119.921 119.070 -0.001 0.000 3.017 210 H HA 0.149 4.705 4.556 -0.000 0.000 0.255 210 H C 1.419 176.747 175.328 -0.000 0.000 0.990 210 H CA 0.557 56.603 56.048 -0.003 0.000 1.205 210 H CB 0.060 29.817 29.762 -0.008 0.000 1.460 210 H HN 0.776 nan 8.280 nan 0.000 0.478 211 G N 2.492 111.355 108.800 0.103 0.000 2.305 211 G HA2 0.229 4.189 3.960 -0.000 0.000 0.243 211 G HA3 0.229 4.189 3.960 -0.000 0.000 0.243 211 G C -0.310 174.614 174.900 0.040 0.000 1.288 211 G CA 0.176 45.316 45.100 0.066 0.000 0.901 211 G HN 0.397 nan 8.290 nan 0.000 0.516 212 D N -0.627 119.794 120.400 0.034 0.000 2.825 212 D HA 0.289 4.929 4.640 -0.000 0.000 0.327 212 D C 1.130 177.437 176.300 0.011 0.000 1.277 212 D CA -0.115 53.897 54.000 0.020 0.000 0.950 212 D CB 0.368 41.182 40.800 0.023 0.000 1.438 212 D HN 0.193 nan 8.370 nan 0.000 0.526 213 S N -1.178 114.525 115.700 0.005 0.000 2.383 213 S HA -0.236 4.234 4.470 -0.000 0.000 0.229 213 S C 1.455 176.055 174.600 -0.000 0.000 1.030 213 S CA 2.122 60.320 58.200 -0.002 0.000 1.002 213 S CB -0.416 62.782 63.200 -0.003 0.000 0.829 213 S HN 0.523 nan 8.310 nan 0.000 0.467 214 E N 0.177 120.382 120.200 0.007 0.000 2.072 214 E HA -0.043 4.307 4.350 -0.000 0.000 0.190 214 E C 2.065 178.674 176.600 0.014 0.000 0.982 214 E CA 0.910 57.316 56.400 0.009 0.000 0.803 214 E CB -0.386 29.321 29.700 0.012 0.000 0.755 214 E HN 0.587 nan 8.360 nan 0.000 0.453 215 A N 1.007 123.839 122.820 0.021 0.000 1.969 215 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 215 A C 2.308 179.908 177.584 0.027 0.000 1.169 215 A CA 1.536 53.593 52.037 0.033 0.000 0.635 215 A CB -0.537 18.489 19.000 0.043 0.000 0.810 215 A HN 0.411 nan 8.150 nan 0.000 0.445 216 A N -0.973 121.848 122.820 0.002 0.000 1.897 216 A HA -0.027 4.293 4.320 -0.000 0.000 0.215 216 A C 2.437 180.005 177.584 -0.027 0.000 1.181 216 A CA 1.852 53.870 52.037 -0.031 0.000 0.620 216 A CB -0.862 18.109 19.000 -0.047 0.000 0.821 216 A HN 0.524 nan 8.150 nan 0.000 0.443 217 S N -0.600 115.092 115.700 -0.012 0.000 2.399 217 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 217 S C 2.039 176.642 174.600 0.004 0.000 1.022 217 S CA 1.538 59.733 58.200 -0.009 0.000 0.983 217 S CB -0.257 62.940 63.200 -0.005 0.000 0.803 217 S HN 0.440 nan 8.310 nan 0.000 0.480 218 K N 1.521 121.933 120.400 0.019 0.000 2.057 218 K HA 0.108 4.428 4.320 -0.000 0.000 0.206 218 K C 2.378 179.009 176.600 0.052 0.000 1.050 218 K CA 1.244 57.555 56.287 0.039 0.000 0.935 218 K CB -1.164 31.369 32.500 0.055 0.000 0.715 218 K HN 0.428 nan 8.250 nan 0.000 0.439 219 A N 1.574 124.427 122.820 0.054 0.000 1.883 219 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 219 A C 2.417 180.009 177.584 0.014 0.000 1.186 219 A CA 2.318 54.391 52.037 0.061 0.000 0.624 219 A CB -0.696 18.314 19.000 0.015 0.000 0.822 219 A HN 0.311 nan 8.150 nan 0.000 0.444 220 A N -0.749 122.061 122.820 -0.018 0.000 2.015 220 A HA 0.186 4.506 4.320 -0.000 0.000 0.219 220 A C 2.303 179.882 177.584 -0.008 0.000 1.163 220 A CA 1.770 53.791 52.037 -0.027 0.000 0.646 220 A CB -1.122 17.854 19.000 -0.040 0.000 0.806 220 A HN 0.684 nan 8.150 nan 0.000 0.448 221 G N -0.477 108.326 108.800 0.004 0.000 2.394 221 G HA2 0.079 4.039 3.960 -0.000 0.000 0.214 221 G HA3 0.079 4.039 3.960 -0.000 0.000 0.214 221 G C 1.763 176.672 174.900 0.015 0.000 1.176 221 G CA 1.215 46.320 45.100 0.008 0.000 0.786 221 G HN 0.710 nan 8.290 nan 0.000 0.533 222 A N 0.318 123.155 122.820 0.028 0.000 1.865 222 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 222 A C 2.618 180.215 177.584 0.022 0.000 1.191 222 A CA 2.030 54.086 52.037 0.031 0.000 0.623 222 A CB -0.840 18.192 19.000 0.054 0.000 0.826 222 A HN 0.267 nan 8.150 nan 0.000 0.444 223 V N 1.027 120.954 119.914 0.022 0.000 2.287 223 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 223 V C 3.016 179.112 176.094 0.003 0.000 1.053 223 V CA 2.516 64.823 62.300 0.013 0.000 1.027 223 V CB -1.084 30.742 31.823 0.005 0.000 0.646 223 V HN 0.846 nan 8.190 nan 0.000 0.447 224 S N 1.068 116.767 115.700 -0.002 0.000 2.419 224 S HA -0.104 4.366 4.470 -0.000 0.000 0.233 224 S C 1.805 176.404 174.600 -0.003 0.000 1.016 224 S CA 1.294 59.490 58.200 -0.006 0.000 0.974 224 S CB -0.430 62.765 63.200 -0.009 0.000 0.786 224 S HN 0.607 nan 8.310 nan 0.000 0.492 225 A N 0.389 123.210 122.820 0.001 0.000 2.251 225 A HA 0.591 4.911 4.320 -0.000 0.000 0.209 225 A C 0.505 178.090 177.584 0.002 0.000 1.187 225 A CA -0.073 51.965 52.037 0.002 0.000 0.823 225 A CB -0.027 18.975 19.000 0.004 0.000 0.846 225 A HN 0.405 nan 8.150 nan 0.000 0.486 226 V N 0.186 120.101 119.914 0.003 0.000 2.914 226 V HA 0.468 4.588 4.120 -0.000 0.000 0.314 226 V C 0.426 176.523 176.094 0.004 0.000 1.084 226 V CA -0.347 61.955 62.300 0.004 0.000 0.963 226 V CB 2.013 33.839 31.823 0.005 0.000 1.025 226 V HN 0.434 nan 8.190 nan 0.000 0.432 227 S N 1.970 117.673 115.700 0.005 0.000 2.681 227 S HA 0.451 4.921 4.470 -0.000 0.000 0.270 227 S C 1.321 175.927 174.600 0.011 0.000 1.209 227 S CA 0.174 58.379 58.200 0.007 0.000 0.988 227 S CB 1.333 64.537 63.200 0.007 0.000 1.006 227 S HN 1.130 nan 8.310 nan 0.000 0.558 228 G N 0.228 109.036 108.800 0.013 0.000 2.408 228 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.217 228 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.217 228 G C 1.072 175.983 174.900 0.019 0.000 1.150 228 G CA 0.548 45.658 45.100 0.017 0.000 0.776 228 G HN 0.719 nan 8.290 nan 0.000 0.542 229 E N 0.699 120.910 120.200 0.018 0.000 2.085 229 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 229 E C 2.647 179.257 176.600 0.017 0.000 0.994 229 E CA 1.041 57.452 56.400 0.019 0.000 0.801 229 E CB -0.303 29.408 29.700 0.018 0.000 0.743 229 E HN 0.538 nan 8.360 nan 0.000 0.453 230 Q N -0.242 119.565 119.800 0.012 0.000 2.084 230 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 230 Q C 2.248 178.253 176.000 0.008 0.000 0.978 230 Q CA 1.268 57.076 55.803 0.008 0.000 0.844 230 Q CB -0.182 28.558 28.738 0.004 0.000 0.898 230 Q HN 0.354 nan 8.270 nan 0.000 0.426 231 I N 0.297 120.875 120.570 0.013 0.000 2.286 231 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 231 I C 2.302 178.433 176.117 0.023 0.000 1.104 231 I CA 0.747 62.057 61.300 0.017 0.000 1.397 231 I CB -0.218 37.797 38.000 0.024 0.000 1.072 231 I HN 0.218 nan 8.210 nan 0.000 0.417 232 L N 0.068 121.307 121.223 0.027 0.000 2.083 232 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 232 L C 2.754 179.641 176.870 0.028 0.000 1.083 232 L CA 1.606 56.467 54.840 0.035 0.000 0.752 232 L CB -0.187 41.895 42.059 0.039 0.000 0.899 232 L HN 0.284 nan 8.230 nan 0.000 0.433 233 S N -0.570 115.141 115.700 0.020 0.000 2.368 233 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 233 S C 2.093 176.697 174.600 0.007 0.000 1.030 233 S CA 1.221 59.429 58.200 0.013 0.000 0.999 233 S CB -0.138 63.068 63.200 0.009 0.000 0.844 233 S HN 0.563 nan 8.310 nan 0.000 0.459 234 A N 1.288 124.110 122.820 0.002 0.000 1.940 234 A HA -0.003 4.316 4.320 -0.000 0.000 0.219 234 A C 2.120 179.702 177.584 -0.003 0.000 1.176 234 A CA 1.560 53.592 52.037 -0.009 0.000 0.631 234 A CB -0.738 18.251 19.000 -0.018 0.000 0.814 234 A HN 0.643 nan 8.150 nan 0.000 0.446 235 I N -0.725 119.851 120.570 0.011 0.000 2.202 235 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 235 I C 2.346 178.473 176.117 0.017 0.000 1.091 235 I CA 0.983 62.295 61.300 0.019 0.000 1.368 235 I CB -0.356 37.668 38.000 0.039 0.000 1.058 235 I HN 0.143 nan 8.210 nan 0.000 0.410 236 V N 0.539 120.465 119.914 0.020 0.000 2.287 236 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 236 V C 2.522 178.621 176.094 0.009 0.000 1.053 236 V CA 2.512 64.823 62.300 0.017 0.000 1.027 236 V CB -0.948 30.887 31.823 0.021 0.000 0.646 236 V HN 0.464 nan 8.190 nan 0.000 0.447 237 T N 0.279 114.835 114.554 0.004 0.000 2.746 237 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 237 T C 1.964 176.661 174.700 -0.005 0.000 1.039 237 T CA 1.635 63.734 62.100 -0.002 0.000 1.142 237 T CB -0.383 68.481 68.868 -0.007 0.000 0.866 237 T HN 0.578 nan 8.240 nan 0.000 0.444 238 A N 1.047 123.862 122.820 -0.007 0.000 2.066 238 A HA 0.323 4.643 4.320 -0.000 0.000 0.218 238 A C 2.536 180.118 177.584 -0.004 0.000 1.157 238 A CA 1.411 53.441 52.037 -0.011 0.000 0.670 238 A CB -0.764 18.227 19.000 -0.016 0.000 0.804 238 A HN 0.485 nan 8.150 nan 0.000 0.453 239 A N -0.244 122.577 122.820 0.001 0.000 2.070 239 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 239 A C 1.706 179.290 177.584 0.000 0.000 1.159 239 A CA 1.716 53.755 52.037 0.003 0.000 0.656 239 A CB -0.294 18.709 19.000 0.006 0.000 0.800 239 A HN 0.472 nan 8.150 nan 0.000 0.453 240 D N -0.030 120.370 120.400 -0.001 0.000 2.201 240 D HA 0.207 4.847 4.640 -0.000 0.000 0.209 240 D C 1.270 177.568 176.300 -0.003 0.000 0.961 240 D CA 0.893 54.892 54.000 -0.002 0.000 0.861 240 D CB -0.577 40.222 40.800 -0.001 0.000 0.997 240 D HN 0.386 nan 8.370 nan 0.000 0.486 241 A N 1.204 124.021 122.820 -0.005 0.000 2.632 241 A HA 0.235 4.555 4.320 -0.000 0.000 0.231 241 A C 0.599 178.180 177.584 -0.005 0.000 1.027 241 A CA 0.695 52.728 52.037 -0.007 0.000 0.759 241 A CB 0.045 19.038 19.000 -0.011 0.000 0.939 241 A HN 0.218 nan 8.150 nan 0.000 0.505 242 A N 1.892 124.709 122.820 -0.005 0.000 2.287 242 A HA 0.575 4.895 4.320 -0.000 0.000 0.273 242 A C 0.465 178.048 177.584 -0.003 0.000 1.091 242 A CA 0.167 52.203 52.037 -0.003 0.000 0.817 242 A CB -0.100 18.898 19.000 -0.002 0.000 1.069 242 A HN 1.244 nan 8.150 nan 0.000 0.492 243 E N -0.206 119.994 120.200 -0.001 0.000 3.117 243 E HA -0.151 4.199 4.350 -0.000 0.000 0.156 243 E C -0.550 176.051 176.600 0.001 0.000 1.699 243 E CA 0.634 57.034 56.400 0.001 0.000 0.728 243 E CB -1.075 28.625 29.700 0.000 0.000 1.091 243 E HN 0.727 nan 8.360 nan 0.000 0.369 244 Q N 1.032 120.834 119.800 0.003 0.000 2.157 244 Q HA 0.039 4.379 4.340 -0.000 0.000 0.229 244 Q C 0.048 176.054 176.000 0.009 0.000 0.827 244 Q CA -0.161 55.644 55.803 0.004 0.000 1.055 244 Q CB 0.461 29.202 28.738 0.004 0.000 1.157 244 Q HN 0.436 nan 8.270 nan 0.000 0.482 245 D N -0.285 120.122 120.400 0.010 0.000 2.264 245 D HA 0.158 4.798 4.640 -0.000 0.000 0.249 245 D C 0.403 176.715 176.300 0.020 0.000 1.070 245 D CA -0.391 53.618 54.000 0.014 0.000 0.912 245 D CB 1.157 41.965 40.800 0.013 0.000 1.193 245 D HN 0.061 nan 8.370 nan 0.000 0.427 246 G N 1.433 110.249 108.800 0.027 0.000 2.305 246 G HA2 0.231 4.191 3.960 -0.000 0.000 0.243 246 G HA3 0.231 4.191 3.960 -0.000 0.000 0.243 246 G C -0.256 174.667 174.900 0.039 0.000 1.288 246 G CA -0.256 44.867 45.100 0.038 0.000 0.901 246 G HN 0.504 nan 8.290 nan 0.000 0.516 247 K N 1.018 121.446 120.400 0.048 0.000 2.443 247 K HA 0.303 4.623 4.320 -0.000 0.000 0.251 247 K C -0.033 176.607 176.600 0.065 0.000 0.972 247 K CA -1.005 55.310 56.287 0.047 0.000 0.833 247 K CB 2.551 35.074 32.500 0.038 0.000 1.317 247 K HN 0.691 nan 8.250 nan 0.000 0.441 248 K N 0.553 120.986 120.400 0.056 0.000 2.276 248 K HA 0.120 4.440 4.320 -0.000 0.000 0.259 248 K C -2.177 174.459 176.600 0.059 0.000 1.001 248 K CA -1.159 55.160 56.287 0.054 0.000 0.927 248 K CB 0.365 32.887 32.500 0.037 0.000 0.969 248 K HN 0.071 nan 8.250 nan 0.000 0.490 249 P HA -0.230 nan 4.420 nan 0.000 0.218 249 P C 0.420 177.768 177.300 0.080 0.000 1.154 249 P CA 1.655 64.715 63.100 -0.066 0.000 0.872 249 P CB 0.099 31.529 31.700 -0.450 0.000 0.790 250 E N -0.628 119.582 120.200 0.016 0.000 2.153 250 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 250 E C 1.804 178.436 176.600 0.054 0.000 0.988 250 E CA 1.213 57.631 56.400 0.030 0.000 0.811 250 E CB -0.481 29.220 29.700 0.002 0.000 0.746 250 E HN 0.475 nan 8.360 nan 0.000 0.466 251 E N 0.238 120.472 120.200 0.056 0.000 2.206 251 E HA 0.254 4.604 4.350 -0.000 0.000 0.195 251 E C 0.446 177.073 176.600 0.045 0.000 0.935 251 E CA 0.248 56.674 56.400 0.044 0.000 0.875 251 E CB 0.153 29.872 29.700 0.032 0.000 0.841 251 E HN 0.149 nan 8.360 nan 0.000 0.477 252 A N 2.051 124.910 122.820 0.065 0.000 2.608 252 A HA -0.169 4.151 4.320 -0.000 0.000 0.246 252 A C 0.821 178.396 177.584 -0.014 0.000 0.998 252 A CA 0.721 52.777 52.037 0.033 0.000 0.796 252 A CB 0.200 19.234 19.000 0.057 0.000 0.895 252 A HN 0.026 nan 8.150 nan 0.000 0.508 253 K N 0.927 121.309 120.400 -0.031 0.000 2.354 253 K HA 0.077 4.397 4.320 -0.000 0.000 0.194 253 K C -0.036 176.519 176.600 -0.075 0.000 1.038 253 K CA 0.919 57.178 56.287 -0.047 0.000 1.052 253 K CB 0.005 32.489 32.500 -0.027 0.000 0.861 253 K HN 0.994 nan 8.250 nan 0.000 0.535 254 N N -1.924 116.725 118.700 -0.084 0.000 2.610 254 N HA 0.258 4.998 4.740 -0.000 0.000 0.264 254 N C -2.790 172.650 175.510 -0.116 0.000 1.348 254 N CA -1.456 51.537 53.050 -0.095 0.000 0.819 254 N CB 1.540 39.995 38.487 -0.054 0.000 1.521 254 N HN -0.396 nan 8.380 nan 0.000 0.497 255 P HA -0.106 nan 4.420 nan 0.000 0.217 255 P C 0.894 178.175 177.300 -0.032 0.000 1.151 255 P CA 1.302 64.343 63.100 -0.099 0.000 0.849 255 P CB 0.166 31.830 31.700 -0.060 0.000 0.787 256 I N -1.059 119.503 120.570 -0.014 0.000 2.252 256 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 256 I C 2.326 178.454 176.117 0.018 0.000 1.102 256 I CA 1.355 62.663 61.300 0.013 0.000 1.385 256 I CB -0.821 37.185 38.000 0.010 0.000 1.064 256 I HN -0.085 nan 8.210 nan 0.000 0.414 257 A N 0.850 123.669 122.820 -0.000 0.000 1.902 257 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 257 A C 2.523 180.125 177.584 0.030 0.000 1.181 257 A CA 1.973 54.016 52.037 0.011 0.000 0.623 257 A CB -0.764 18.234 19.000 -0.003 0.000 0.818 257 A HN 0.435 nan 8.150 nan 0.000 0.443 258 A N -0.282 122.539 122.820 0.002 0.000 1.897 258 A HA 0.259 4.579 4.320 -0.000 0.000 0.215 258 A C 2.522 180.184 177.584 0.130 0.000 1.181 258 A CA 1.843 53.894 52.037 0.023 0.000 0.620 258 A CB -1.085 17.825 19.000 -0.150 0.000 0.821 258 A HN 1.048 nan 8.150 nan 0.000 0.443 259 A N 0.261 123.167 122.820 0.142 0.000 1.873 259 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 259 A C 2.134 179.825 177.584 0.178 0.000 1.193 259 A CA 1.791 53.977 52.037 0.247 0.000 0.629 259 A CB -0.732 18.362 19.000 0.157 0.000 0.826 259 A HN 0.506 nan 8.150 nan 0.000 0.447 260 I N -1.257 119.378 120.570 0.107 0.000 2.113 260 I HA 0.045 4.214 4.170 -0.000 0.000 0.238 260 I C 1.663 177.832 176.117 0.087 0.000 1.070 260 I CA 1.231 62.574 61.300 0.071 0.000 1.332 260 I CB -0.903 37.127 38.000 0.049 0.000 1.044 260 I HN 0.666 nan 8.210 nan 0.000 0.402 261 G N 0.427 109.291 108.800 0.106 0.000 2.698 261 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.225 261 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.225 261 G C -1.077 173.866 174.900 0.070 0.000 1.345 261 G CA -0.062 45.107 45.100 0.115 0.000 0.871 261 G HN 0.471 nan 8.290 nan 0.000 0.540 262 D N -1.562 118.878 120.400 0.066 0.000 2.596 262 D HA 0.567 5.207 4.640 -0.000 0.000 0.234 262 D C 1.057 177.380 176.300 0.037 0.000 1.181 262 D CA -0.731 53.296 54.000 0.044 0.000 0.856 262 D CB 1.360 42.185 40.800 0.042 0.000 1.498 262 D HN 0.403 nan 8.370 nan 0.000 0.446 263 K N 0.367 120.783 120.400 0.026 0.000 2.442 263 K HA -0.029 4.291 4.320 -0.000 0.000 0.198 263 K C 0.368 176.980 176.600 0.021 0.000 1.042 263 K CA 0.720 57.018 56.287 0.019 0.000 0.958 263 K CB 0.230 32.737 32.500 0.012 0.000 0.766 263 K HN 0.403 nan 8.250 nan 0.000 0.474 264 D N -0.063 120.353 120.400 0.027 0.000 2.216 264 D HA 0.008 4.648 4.640 -0.000 0.000 0.208 264 D C 1.214 177.539 176.300 0.042 0.000 0.960 264 D CA 0.966 54.984 54.000 0.029 0.000 0.861 264 D CB 0.156 40.974 40.800 0.029 0.000 0.985 264 D HN 0.243 nan 8.370 nan 0.000 0.493 265 G N 0.223 109.052 108.800 0.049 0.000 2.598 265 G HA2 0.059 4.019 3.960 -0.000 0.000 0.269 265 G HA3 0.059 4.019 3.960 -0.000 0.000 0.269 265 G C 0.482 175.423 174.900 0.069 0.000 1.289 265 G CA 0.163 45.301 45.100 0.064 0.000 0.926 265 G HN 0.795 nan 8.290 nan 0.000 0.567 266 G N -3.060 105.796 108.800 0.095 0.000 2.399 266 G HA2 0.758 4.718 3.960 -0.000 0.000 0.256 266 G HA3 0.758 4.718 3.960 -0.000 0.000 0.256 266 G C 0.197 175.115 174.900 0.031 0.000 1.236 266 G CA 1.192 46.348 45.100 0.093 0.000 0.914 266 G HN 2.280 nan 8.290 nan 0.000 0.482 267 A N -0.438 122.279 122.820 -0.172 0.000 3.591 267 A HA 0.776 5.096 4.320 -0.000 0.000 0.163 267 A C 0.732 178.183 177.584 -0.222 0.000 1.876 267 A CA 0.617 52.488 52.037 -0.277 0.000 1.380 267 A CB -0.662 18.102 19.000 -0.394 0.000 1.777 267 A HN 0.755 nan 8.150 nan 0.000 0.720 268 E N -1.024 119.059 120.200 -0.196 0.000 2.435 268 E HA 0.239 4.589 4.350 -0.000 0.000 0.254 268 E C -1.320 175.146 176.600 -0.223 0.000 1.289 268 E CA -0.103 56.183 56.400 -0.190 0.000 0.983 268 E CB 0.106 29.763 29.700 -0.072 0.000 1.010 268 E HN 0.334 nan 8.360 nan 0.000 0.509 269 F N 0.590 120.518 119.950 -0.037 0.000 2.424 269 F HA 0.235 4.762 4.527 0.000 0.000 0.356 269 F C 1.263 177.037 175.800 -0.044 0.000 1.110 269 F CA -0.147 57.818 58.000 -0.059 0.000 1.161 269 F CB 1.238 40.189 39.000 -0.082 0.000 1.115 269 F HN 0.537 nan 8.300 nan 0.000 0.507 270 G N 2.337 111.224 108.800 0.145 0.000 2.662 270 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.212 270 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.212 270 G C 0.493 175.426 174.900 0.054 0.000 1.141 270 G CA -0.014 45.129 45.100 0.071 0.000 0.797 270 G HN 0.349 nan 8.290 nan 0.000 0.531 271 Q N 1.097 120.931 119.800 0.056 0.000 2.293 271 Q HA 0.171 4.511 4.340 -0.000 0.000 0.251 271 Q C 0.373 176.373 176.000 0.000 0.000 0.930 271 Q CA -0.406 55.407 55.803 0.018 0.000 0.893 271 Q CB 1.514 30.254 28.738 0.003 0.000 1.215 271 Q HN 0.151 nan 8.270 nan 0.000 0.425 272 D N 1.382 121.779 120.400 -0.006 0.000 2.182 272 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 272 D C 0.032 176.311 176.300 -0.035 0.000 0.986 272 D CA 1.061 55.053 54.000 -0.014 0.000 0.847 272 D CB 0.479 41.273 40.800 -0.011 0.000 0.942 272 D HN 0.481 nan 8.370 nan 0.000 0.467 276 K N 2.289 122.654 120.400 -0.058 0.000 2.295 276 K HA 0.068 4.388 4.320 -0.000 0.000 0.270 276 K C -0.009 176.567 176.600 -0.040 0.000 1.011 276 K CA -0.036 56.227 56.287 -0.041 0.000 0.953 276 K CB 0.643 33.115 32.500 -0.046 0.000 0.956 276 K HN 0.074 nan 8.250 nan 0.000 0.477 277 D N 2.320 122.710 120.400 -0.015 0.000 2.123 277 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 277 D C 1.321 177.613 176.300 -0.013 0.000 0.992 277 D CA 1.744 55.742 54.000 -0.003 0.000 0.833 277 D CB -0.127 40.676 40.800 0.005 0.000 0.954 277 D HN 0.645 nan 8.370 nan 0.000 0.455 278 D N 0.487 120.875 120.400 -0.020 0.000 2.144 278 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 278 D C 1.766 178.042 176.300 -0.040 0.000 0.978 278 D CA 0.974 54.962 54.000 -0.020 0.000 0.833 278 D CB -0.521 40.270 40.800 -0.016 0.000 0.961 278 D HN 0.093 nan 8.370 nan 0.000 0.470 279 Q N 0.080 119.834 119.800 -0.077 0.000 2.123 279 Q HA 0.078 4.418 4.340 -0.000 0.000 0.199 279 Q C 2.633 178.526 176.000 -0.178 0.000 0.966 279 Q CA 0.525 56.251 55.803 -0.129 0.000 0.845 279 Q CB -0.165 28.469 28.738 -0.174 0.000 0.907 279 Q HN 0.460 nan 8.270 nan 0.000 0.439 280 I N 0.647 121.119 120.570 -0.165 0.000 2.315 280 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 280 I C 2.278 178.414 176.117 0.033 0.000 1.117 280 I CA 0.912 62.136 61.300 -0.127 0.000 1.404 280 I CB -0.343 37.654 38.000 -0.006 0.000 1.071 280 I HN 0.048 nan 8.210 nan 0.000 0.419 281 A N 0.814 123.653 122.820 0.032 0.000 1.902 281 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 281 A C 2.555 180.187 177.584 0.079 0.000 1.181 281 A CA 1.773 53.849 52.037 0.065 0.000 0.623 281 A CB -0.807 18.214 19.000 0.036 0.000 0.818 281 A HN 0.415 nan 8.150 nan 0.000 0.443 282 A N -0.122 122.721 122.820 0.037 0.000 1.908 282 A HA 0.118 4.438 4.320 -0.000 0.000 0.218 282 A C 2.486 180.121 177.584 0.085 0.000 1.181 282 A CA 2.202 54.265 52.037 0.043 0.000 0.627 282 A CB -0.955 18.045 19.000 0.001 0.000 0.818 282 A HN 1.051 nan 8.150 nan 0.000 0.445 283 A N -0.199 122.667 122.820 0.076 0.000 1.898 283 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 283 A C 2.010 179.859 177.584 0.442 0.000 1.181 283 A CA 1.457 53.594 52.037 0.168 0.000 0.620 283 A CB -0.434 18.539 19.000 -0.044 0.000 0.819 283 A HN 0.395 nan 8.150 nan 0.000 0.442 284 I N 0.182 121.035 120.570 0.473 0.000 2.179 284 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 284 I C 2.969 179.323 176.117 0.395 0.000 1.088 284 I CA 1.524 63.150 61.300 0.542 0.000 1.357 284 I CB -1.653 36.526 38.000 0.300 0.000 1.051 284 I HN 0.366 nan 8.210 nan 0.000 0.409 285 A N 1.043 124.006 122.820 0.239 0.000 1.865 285 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 285 A C 2.420 180.108 177.584 0.174 0.000 1.191 285 A CA 1.466 53.606 52.037 0.173 0.000 0.623 285 A CB -0.950 18.119 19.000 0.114 0.000 0.826 285 A HN 0.404 nan 8.150 nan 0.000 0.444 286 L N -1.367 119.956 121.223 0.166 0.000 2.046 286 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 286 L C 2.808 179.754 176.870 0.127 0.000 1.077 286 L CA 1.866 56.787 54.840 0.135 0.000 0.747 286 L CB -0.437 41.690 42.059 0.114 0.000 0.896 286 L HN 0.451 nan 8.230 nan 0.000 0.432 287 R N 0.567 121.161 120.500 0.158 0.000 2.066 287 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 287 R C 1.351 177.650 176.300 -0.001 0.000 1.131 287 R CA 0.977 57.087 56.100 0.017 0.000 0.955 287 R CB -0.654 29.570 30.300 -0.128 0.000 0.851 287 R HN 0.296 nan 8.270 nan 0.000 0.432 291 K N 0.626 121.039 120.400 0.023 0.000 2.319 291 K HA 0.307 4.627 4.320 -0.000 0.000 0.265 291 K C -0.240 176.355 176.600 -0.008 0.000 1.000 291 K CA 0.809 57.103 56.287 0.012 0.000 0.943 291 K CB 0.138 32.648 32.500 0.016 0.000 0.950 291 K HN 0.621 nan 8.250 nan 0.000 0.485 292 D N 0.793 121.184 120.400 -0.015 0.000 3.067 292 D HA -0.167 4.473 4.640 -0.000 0.000 0.216 292 D C -0.036 176.222 176.300 -0.070 0.000 1.162 292 D CA 1.580 55.560 54.000 -0.033 0.000 0.960 292 D CB -1.451 39.335 40.800 -0.023 0.000 1.129 292 D HN 0.744 nan 8.370 nan 0.000 0.408 293 G N 0.776 109.525 108.800 -0.085 0.000 2.519 293 G HA2 0.355 4.315 3.960 -0.000 0.000 0.306 293 G HA3 0.355 4.315 3.960 -0.000 0.000 0.306 293 G C 0.098 174.821 174.900 -0.294 0.000 0.965 293 G CA -0.221 44.770 45.100 -0.181 0.000 1.291 293 G HN 0.051 nan 8.290 nan 0.000 0.450 294 K N 1.418 121.601 120.400 -0.362 0.000 2.385 294 K HA 0.521 4.841 4.320 -0.000 0.000 0.248 294 K C -1.216 175.046 176.600 -0.563 0.000 0.955 294 K CA -0.720 55.353 56.287 -0.356 0.000 0.816 294 K CB 2.261 34.677 32.500 -0.140 0.000 1.250 294 K HN 0.320 nan 8.250 nan 0.000 0.434 295 F N 1.061 120.917 119.950 -0.157 0.000 2.421 295 F HA 0.524 5.050 4.527 -0.000 0.000 0.337 295 F C 0.393 176.114 175.800 -0.132 0.000 1.105 295 F CA -0.688 57.180 58.000 -0.220 0.000 1.049 295 F CB 1.670 40.533 39.000 -0.228 0.000 1.139 295 F HN 0.477 nan 8.300 nan 0.000 0.479 296 A N 2.309 125.147 122.820 0.029 0.000 2.340 296 A HA 0.917 5.237 4.320 -0.000 0.000 0.331 296 A C -0.880 176.721 177.584 0.028 0.000 1.140 296 A CA -0.674 51.374 52.037 0.018 0.000 0.801 296 A CB 1.424 20.420 19.000 -0.007 0.000 1.234 296 A HN 0.884 nan 8.150 nan 0.000 0.469 297 V N -0.561 119.363 119.914 0.016 0.000 3.078 297 V HA 0.747 4.867 4.120 -0.000 0.000 0.311 297 V C -0.372 175.721 176.094 -0.003 0.000 1.138 297 V CA -1.079 61.228 62.300 0.012 0.000 1.007 297 V CB 1.527 33.356 31.823 0.010 0.000 1.045 297 V HN 1.154 nan 8.190 nan 0.000 0.432 298 K N 0.400 120.795 120.400 -0.008 0.000 2.138 298 K HA 0.419 4.739 4.320 -0.000 0.000 0.251 298 K C -0.629 175.961 176.600 -0.016 0.000 1.015 298 K CA -0.435 55.838 56.287 -0.023 0.000 0.917 298 K CB 0.273 32.754 32.500 -0.032 0.000 1.021 298 K HN 0.703 nan 8.250 nan 0.000 0.485 299 D N 0.219 120.607 120.400 -0.020 0.000 2.493 299 D HA 0.170 4.810 4.640 -0.000 0.000 0.240 299 D C 0.944 177.237 176.300 -0.011 0.000 1.142 299 D CA 1.903 55.895 54.000 -0.014 0.000 0.872 299 D CB 0.427 41.217 40.800 -0.016 0.000 1.173 299 D HN 0.836 nan 8.370 nan 0.000 0.467 300 G N 1.895 110.691 108.800 -0.008 0.000 2.175 300 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 300 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 300 G C 0.955 175.852 174.900 -0.005 0.000 0.982 300 G CA -0.180 44.916 45.100 -0.006 0.000 0.641 300 G HN 0.481 nan 8.290 nan 0.000 0.527 301 E N -0.357 119.840 120.200 -0.005 0.000 2.434 301 E HA 0.145 4.495 4.350 -0.000 0.000 0.207 301 E C 2.015 178.612 176.600 -0.005 0.000 0.929 301 E CA 0.537 56.935 56.400 -0.003 0.000 1.001 301 E CB 0.022 29.722 29.700 -0.000 0.000 1.016 301 E HN 0.571 nan 8.360 nan 0.000 0.502 302 K N 1.765 122.162 120.400 -0.004 0.000 1.998 302 K HA -0.290 4.030 4.320 -0.000 0.000 0.228 302 K C 1.584 178.180 176.600 -0.007 0.000 1.053 302 K CA 2.558 58.842 56.287 -0.004 0.000 0.988 302 K CB 0.043 32.542 32.500 -0.003 0.000 0.735 302 K HN -0.128 nan 8.250 nan 0.000 0.448 303 E N 0.579 120.774 120.200 -0.007 0.000 2.130 303 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 303 E C 1.883 178.476 176.600 -0.011 0.000 0.998 303 E CA 1.563 57.958 56.400 -0.009 0.000 0.806 303 E CB -0.138 29.558 29.700 -0.008 0.000 0.738 303 E HN 0.387 nan 8.360 nan 0.000 0.459 304 K N -0.543 119.851 120.400 -0.010 0.000 2.288 304 K HA 0.080 4.400 4.320 -0.000 0.000 0.201 304 K C 1.402 177.994 176.600 -0.014 0.000 1.048 304 K CA 1.048 57.329 56.287 -0.010 0.000 0.956 304 K CB 0.117 32.613 32.500 -0.007 0.000 0.746 304 K HN 0.188 nan 8.250 nan 0.000 0.461 305 A N -0.507 122.304 122.820 -0.016 0.000 2.427 305 A HA 0.076 4.396 4.320 -0.000 0.000 0.225 305 A C 1.482 179.045 177.584 -0.036 0.000 1.257 305 A CA -0.130 51.893 52.037 -0.023 0.000 0.985 305 A CB 0.045 19.035 19.000 -0.017 0.000 1.136 305 A HN 0.338 nan 8.150 nan 0.000 0.538 306 E N 0.567 120.750 120.200 -0.029 0.000 2.130 306 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 306 E C 1.902 178.473 176.600 -0.048 0.000 0.998 306 E CA 1.586 57.966 56.400 -0.034 0.000 0.806 306 E CB -0.338 29.351 29.700 -0.019 0.000 0.738 306 E HN 0.496 nan 8.360 nan 0.000 0.459 307 G N 0.419 109.194 108.800 -0.041 0.000 2.421 307 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 307 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 307 G C 1.645 176.508 174.900 -0.060 0.000 1.171 307 G CA 0.836 45.910 45.100 -0.045 0.000 0.775 307 G HN 0.417 nan 8.290 nan 0.000 0.543 308 A N 0.326 123.109 122.820 -0.061 0.000 2.015 308 A HA 0.161 4.481 4.320 -0.000 0.000 0.219 308 A C 2.344 179.859 177.584 -0.115 0.000 1.163 308 A CA 0.947 52.942 52.037 -0.071 0.000 0.646 308 A CB -0.245 18.722 19.000 -0.055 0.000 0.806 308 A HN 0.405 nan 8.150 nan 0.000 0.448 309 I N -0.904 119.583 120.570 -0.138 0.000 2.406 309 I HA -0.187 3.983 4.170 -0.000 0.000 0.249 309 I C 2.379 178.347 176.117 -0.248 0.000 1.122 309 I CA 1.089 62.241 61.300 -0.248 0.000 1.431 309 I CB -0.243 37.617 38.000 -0.234 0.000 1.087 309 I HN 0.265 nan 8.210 nan 0.000 0.424 310 K N 0.996 121.312 120.400 -0.141 0.000 2.026 310 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 310 K C 2.206 178.743 176.600 -0.105 0.000 1.048 310 K CA 1.506 57.732 56.287 -0.102 0.000 0.929 310 K CB -0.548 31.915 32.500 -0.062 0.000 0.713 310 K HN 0.395 nan 8.250 nan 0.000 0.439 311 G N 1.395 110.137 108.800 -0.097 0.000 2.491 311 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 311 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 311 G C 1.642 176.487 174.900 -0.092 0.000 1.180 311 G CA 1.266 46.316 45.100 -0.084 0.000 0.774 311 G HN 0.383 nan 8.290 nan 0.000 0.562 312 A N 0.974 123.721 122.820 -0.121 0.000 1.877 312 A HA 0.295 4.615 4.320 -0.000 0.000 0.216 312 A C 2.825 180.344 177.584 -0.108 0.000 1.186 312 A CA 2.414 54.383 52.037 -0.114 0.000 0.620 312 A CB -0.801 18.111 19.000 -0.146 0.000 0.822 312 A HN 0.846 nan 8.150 nan 0.000 0.443 313 A N 0.371 123.092 122.820 -0.165 0.000 1.897 313 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 313 A C 1.951 179.519 177.584 -0.027 0.000 1.181 313 A CA 1.968 53.956 52.037 -0.082 0.000 0.620 313 A CB -0.516 18.427 19.000 -0.095 0.000 0.821 313 A HN 0.687 nan 8.150 nan 0.000 0.443 314 E N -0.001 120.169 120.200 -0.051 0.000 2.106 314 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 314 E C 1.953 178.517 176.600 -0.059 0.000 0.984 314 E CA 1.949 58.319 56.400 -0.050 0.000 0.806 314 E CB -0.636 29.026 29.700 -0.065 0.000 0.750 314 E HN 0.383 nan 8.360 nan 0.000 0.458 315 S N -0.647 115.018 115.700 -0.058 0.000 2.387 315 S HA 0.022 4.492 4.470 -0.000 0.000 0.226 315 S C 2.016 176.601 174.600 -0.025 0.000 1.026 315 S CA 1.055 59.225 58.200 -0.051 0.000 0.972 315 S CB -0.569 62.603 63.200 -0.048 0.000 0.814 315 S HN 0.511 nan 8.310 nan 0.000 0.477 316 A N 0.923 123.736 122.820 -0.010 0.000 1.855 316 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 316 A C 2.323 179.920 177.584 0.023 0.000 1.191 316 A CA 1.755 53.803 52.037 0.017 0.000 0.613 316 A CB -1.104 17.922 19.000 0.044 0.000 0.829 316 A HN 0.434 nan 8.150 nan 0.000 0.442 317 V N 0.187 120.114 119.914 0.022 0.000 2.343 317 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 317 V C 2.654 178.748 176.094 -0.000 0.000 1.051 317 V CA 2.252 64.562 62.300 0.017 0.000 1.036 317 V CB -0.852 30.985 31.823 0.023 0.000 0.654 317 V HN 0.643 nan 8.190 nan 0.000 0.451 318 R N 0.340 120.839 120.500 -0.002 0.000 2.083 318 R HA -0.222 4.118 4.340 -0.000 0.000 0.237 318 R C 2.417 178.765 176.300 0.081 0.000 1.137 318 R CA 1.991 58.109 56.100 0.030 0.000 0.951 318 R CB -0.201 30.035 30.300 -0.106 0.000 0.851 318 R HN 0.474 nan 8.270 nan 0.000 0.434 319 K N -0.297 120.120 120.400 0.028 0.000 2.057 319 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 319 K C 2.045 178.656 176.600 0.017 0.000 1.049 319 K CA 1.491 57.796 56.287 0.029 0.000 0.931 319 K CB -0.040 32.469 32.500 0.014 0.000 0.714 319 K HN 0.050 nan 8.250 nan 0.000 0.440 320 V N 1.941 121.858 119.914 0.005 0.000 2.295 320 V HA -0.234 3.885 4.120 -0.000 0.000 0.246 320 V C 2.178 178.236 176.094 -0.060 0.000 1.049 320 V CA 1.620 63.917 62.300 -0.004 0.000 1.024 320 V CB -0.415 31.417 31.823 0.015 0.000 0.648 320 V HN 0.286 nan 8.190 nan 0.000 0.447 321 L N 0.289 121.414 121.223 -0.164 0.000 2.141 321 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 321 L C 2.596 179.281 176.870 -0.307 0.000 1.094 321 L CA 1.505 56.071 54.840 -0.457 0.000 0.763 321 L CB -1.092 40.452 42.059 -0.859 0.000 0.908 321 L HN 0.477 nan 8.230 nan 0.000 0.437 322 G N -0.302 108.435 108.800 -0.106 0.000 2.408 322 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 322 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 322 G C 1.786 176.676 174.900 -0.017 0.000 1.150 322 G CA 0.737 45.817 45.100 -0.034 0.000 0.776 322 G HN 0.440 nan 8.290 nan 0.000 0.542 323 A N 0.783 123.601 122.820 -0.003 0.000 1.898 323 A HA 0.117 4.437 4.320 -0.000 0.000 0.216 323 A C 2.365 179.969 177.584 0.033 0.000 1.181 323 A CA 1.041 53.089 52.037 0.018 0.000 0.620 323 A CB -0.307 18.707 19.000 0.023 0.000 0.819 323 A HN 0.355 nan 8.150 nan 0.000 0.442 324 I N -0.410 120.184 120.570 0.040 0.000 2.226 324 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 324 I C 2.535 178.712 176.117 0.101 0.000 1.100 324 I CA 1.745 63.103 61.300 0.097 0.000 1.374 324 I CB -0.624 37.471 38.000 0.159 0.000 1.057 324 I HN 0.246 nan 8.210 nan 0.000 0.413 325 T N 0.389 114.988 114.554 0.075 0.000 2.746 325 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 325 T C 1.884 176.603 174.700 0.032 0.000 1.039 325 T CA 1.500 63.631 62.100 0.051 0.000 1.142 325 T CB -0.622 68.235 68.868 -0.018 0.000 0.866 325 T HN 0.585 nan 8.240 nan 0.000 0.444 326 G N 1.126 109.942 108.800 0.027 0.000 2.408 326 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.217 326 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.217 326 G C 1.508 176.439 174.900 0.052 0.000 1.150 326 G CA 0.545 45.664 45.100 0.032 0.000 0.776 326 G HN 0.386 nan 8.290 nan 0.000 0.542 327 L N 0.846 122.103 121.223 0.057 0.000 2.005 327 L HA 0.107 4.446 4.340 -0.000 0.000 0.207 327 L C 2.716 179.632 176.870 0.077 0.000 1.072 327 L CA 1.368 56.246 54.840 0.064 0.000 0.744 327 L CB -0.489 41.608 42.059 0.064 0.000 0.895 327 L HN 0.240 nan 8.230 nan 0.000 0.433 328 I N -0.585 120.036 120.570 0.086 0.000 2.179 328 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 328 I C 2.464 178.659 176.117 0.129 0.000 1.088 328 I CA 1.363 62.722 61.300 0.099 0.000 1.357 328 I CB -1.165 36.892 38.000 0.096 0.000 1.051 328 I HN 0.446 nan 8.210 nan 0.000 0.409 329 G N 0.482 109.354 108.800 0.121 0.000 2.440 329 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.218 329 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.218 329 G C 1.262 176.285 174.900 0.205 0.000 1.154 329 G CA 1.368 46.572 45.100 0.174 0.000 0.767 329 G HN 0.391 nan 8.290 nan 0.000 0.552 330 D N 0.904 121.383 120.400 0.131 0.000 2.078 330 D HA -0.008 4.632 4.640 -0.000 0.000 0.193 330 D C 2.755 179.119 176.300 0.106 0.000 0.990 330 D CA 1.812 55.880 54.000 0.113 0.000 0.827 330 D CB -0.585 40.262 40.800 0.079 0.000 0.975 330 D HN 0.218 nan 8.370 nan 0.000 0.451 331 A N -0.027 122.847 122.820 0.089 0.000 1.917 331 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 331 A C 2.591 180.210 177.584 0.060 0.000 1.182 331 A CA 2.113 54.190 52.037 0.067 0.000 0.633 331 A CB -0.978 18.058 19.000 0.060 0.000 0.819 331 A HN 0.257 nan 8.150 nan 0.000 0.448 332 V N 0.739 120.705 119.914 0.086 0.000 2.453 332 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 332 V C 2.952 179.011 176.094 -0.058 0.000 1.048 332 V CA 2.220 64.531 62.300 0.019 0.000 1.049 332 V CB -0.831 31.048 31.823 0.095 0.000 0.672 332 V HN 0.834 nan 8.190 nan 0.000 0.457 333 S N 1.097 116.856 115.700 0.098 0.000 2.423 333 S HA -0.191 4.279 4.470 -0.000 0.000 0.231 333 S C 2.152 176.801 174.600 0.083 0.000 1.014 333 S CA 1.605 59.887 58.200 0.136 0.000 0.965 333 S CB -0.599 62.775 63.200 0.290 0.000 0.785 333 S HN 0.729 nan 8.310 nan 0.000 0.495 334 S N 1.690 117.426 115.700 0.061 0.000 2.387 334 S HA 0.106 4.576 4.470 -0.000 0.000 0.226 334 S C 2.115 176.722 174.600 0.013 0.000 1.026 334 S CA 0.873 59.096 58.200 0.039 0.000 0.972 334 S CB -1.463 61.758 63.200 0.035 0.000 0.814 334 S HN 0.642 nan 8.310 nan 0.000 0.477 335 G N 2.074 110.871 108.800 -0.005 0.000 2.418 335 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.217 335 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.217 335 G C 1.473 176.366 174.900 -0.013 0.000 1.158 335 G CA 0.869 45.958 45.100 -0.019 0.000 0.771 335 G HN 0.512 nan 8.290 nan 0.000 0.545 336 L N -0.213 120.998 121.223 -0.021 0.000 2.275 336 L HA 0.030 4.370 4.340 -0.000 0.000 0.215 336 L C 2.871 179.807 176.870 0.110 0.000 1.119 336 L CA 0.743 55.631 54.840 0.081 0.000 0.790 336 L CB -0.286 41.794 42.059 0.035 0.000 0.919 336 L HN 0.150 nan 8.230 nan 0.000 0.443 337 R N 1.010 121.532 120.500 0.037 0.000 2.075 337 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 337 R C 2.232 178.495 176.300 -0.062 0.000 1.126 337 R CA 1.531 57.627 56.100 -0.008 0.000 0.963 337 R CB -0.219 30.086 30.300 0.008 0.000 0.858 337 R HN 0.186 nan 8.270 nan 0.000 0.435 338 K N -0.392 119.980 120.400 -0.047 0.000 1.985 338 K HA -0.095 4.225 4.320 -0.000 0.000 0.210 338 K C 1.771 178.299 176.600 -0.119 0.000 1.047 338 K CA 1.831 58.077 56.287 -0.068 0.000 0.932 338 K CB -0.186 32.289 32.500 -0.042 0.000 0.716 338 K HN 0.068 nan 8.250 nan 0.000 0.439 339 V N 1.024 120.873 119.914 -0.108 0.000 2.392 339 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 339 V C 2.411 178.228 176.094 -0.462 0.000 1.059 339 V CA 2.121 64.316 62.300 -0.175 0.000 1.051 339 V CB -1.030 30.772 31.823 -0.036 0.000 0.658 339 V HN 0.650 nan 8.190 nan 0.000 0.455 340 G N -0.241 108.200 108.800 -0.598 0.000 2.433 340 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 340 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 340 G C 1.256 175.840 174.900 -0.527 0.000 1.186 340 G CA 0.982 45.480 45.100 -1.004 0.000 0.779 340 G HN 0.501 nan 8.290 nan 0.000 0.543 341 D N 0.681 120.903 120.400 -0.297 0.000 2.144 341 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 341 D C 2.805 178.993 176.300 -0.187 0.000 0.984 341 D CA 1.034 54.916 54.000 -0.196 0.000 0.834 341 D CB -0.343 40.381 40.800 -0.127 0.000 0.955 341 D HN 0.207 nan 8.370 nan 0.000 0.465 342 S N 0.154 115.737 115.700 -0.195 0.000 2.392 342 S HA -0.121 4.349 4.470 -0.000 0.000 0.232 342 S C 1.267 175.771 174.600 -0.160 0.000 1.041 342 S CA 0.322 58.430 58.200 -0.153 0.000 1.026 342 S CB -0.081 63.033 63.200 -0.142 0.000 0.845 342 S HN 0.086 nan 8.310 nan 0.000 0.465 343 V N 3.125 122.900 119.914 -0.232 0.000 2.278 343 V HA 0.113 4.233 4.120 -0.000 0.000 0.235 343 V C 0.380 176.390 176.094 -0.141 0.000 1.281 343 V CA 0.612 62.795 62.300 -0.196 0.000 1.351 343 V CB -1.017 30.640 31.823 -0.277 0.000 1.411 343 V HN 0.207 nan 8.190 nan 0.000 0.491 344 K N 0.000 120.337 120.400 -0.105 0.000 2.780 344 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 344 K CA 0.000 56.234 56.287 -0.088 0.000 0.838 344 K CB 0.000 32.448 32.500 -0.087 0.000 1.064 344 K HN 0.000 nan 8.250 nan 0.000 0.543