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 1osi_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVAVLPGDG IGPEVTEAAL KVLRALDEAE GLGLAYEVFP FGGAAIDAFG DATA SEQUENCE EPFPEPTRKG VEEAEAVLLG SVGGPKWDGL PRKIRPETGL LSLRKSQDLF DATA SEQUENCE ANLRPAKVFP GLERLSPLKE EIARGVDVLI VRELTGGIYF GEPRGMSEAE DATA SEQUENCE AWNTERYSKP EVERVARVAF EAARKRRKHV VSVDKANVLE VGEFWRKTVE DATA SEQUENCE EVGRGYPDVA LEHQYVDAMA MHLVRSPARF DVVVTGNIFG DILSDLASVL DATA SEQUENCE PGSLGLLPSA SLGRGTPVFE PVHGSAPDIA GKGIANPTAA ILSAAMMLEH DATA SEQUENCE AFGLVELARK VEDAVAKALL ETPPPDLGGS AGTEAFTATV LRHLA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.055 0.000 1.140 1 M CA 0.000 55.121 55.300 -0.299 0.000 0.988 1 M CB 0.000 32.154 32.600 -0.744 0.000 1.302 2 K N 2.683 123.143 120.400 0.100 0.000 2.334 2 K HA 0.602 nan 4.320 nan 0.000 0.265 2 K C -1.568 175.165 176.600 0.221 0.000 1.039 2 K CA -1.030 55.347 56.287 0.150 0.000 0.920 2 K CB 0.861 33.448 32.500 0.144 0.000 1.160 2 K HN 0.117 8.587 8.250 0.200 -0.099 0.451 3 V N 4.754 124.794 119.914 0.211 0.000 2.547 3 V HA 0.578 nan 4.120 nan 0.000 0.299 3 V C -1.770 174.473 176.094 0.249 0.000 1.040 3 V CA -1.747 60.689 62.300 0.226 0.000 0.913 3 V CB 2.769 34.693 31.823 0.168 0.000 0.992 3 V HN 0.760 9.071 8.190 0.201 0.000 0.449 4 A N 6.392 129.346 122.820 0.223 0.000 2.316 4 A HA 0.613 nan 4.320 nan 0.000 0.324 4 A C -1.457 176.273 177.584 0.243 0.000 1.375 4 A CA -1.747 50.460 52.037 0.283 0.000 0.882 4 A CB 1.110 20.196 19.000 0.142 0.000 1.152 4 A HN 0.794 9.054 8.150 0.184 0.000 0.512 5 V N 5.422 125.512 119.914 0.293 0.000 2.389 5 V HA 0.229 nan 4.120 nan 0.000 0.264 5 V C -1.230 174.988 176.094 0.207 0.000 1.049 5 V CA 0.232 62.655 62.300 0.205 0.000 0.932 5 V CB -0.169 31.774 31.823 0.200 0.000 1.011 5 V HN 0.396 8.798 8.190 0.353 0.000 0.475 6 L N 8.828 130.121 121.223 0.116 0.000 2.426 6 L HA 0.559 nan 4.340 nan 0.000 0.255 6 L C -1.844 175.092 176.870 0.111 0.000 1.080 6 L CA -3.108 51.795 54.840 0.105 0.000 0.960 6 L CB -1.152 40.839 42.059 -0.113 0.000 1.326 6 L HN 0.612 8.881 8.230 0.066 0.000 0.441 7 P HA -0.215 nan 4.420 nan 0.000 0.216 7 P C -0.321 177.052 177.300 0.122 0.000 1.154 7 P CA 1.584 64.753 63.100 0.114 0.000 0.865 7 P CB 0.383 32.148 31.700 0.108 0.000 0.789 8 G N -3.771 105.115 108.800 0.143 0.000 2.499 8 G HA2 -0.426 nan 3.960 nan 0.000 0.232 8 G HA3 -0.426 nan 3.960 nan 0.000 0.232 8 G C -1.220 173.699 174.900 0.032 0.000 1.251 8 G CA -0.577 44.592 45.100 0.115 0.000 0.917 8 G HN -0.148 8.239 8.290 0.162 0.000 0.580 9 D N 3.073 123.472 120.400 -0.000 0.000 2.569 9 D HA 0.400 nan 4.640 nan 0.000 0.266 9 D C 0.981 177.331 176.300 0.085 0.000 1.164 9 D CA -1.388 52.613 54.000 0.002 0.000 1.071 9 D CB 1.982 42.722 40.800 -0.099 0.000 1.183 9 D HN 0.288 8.537 8.370 0.015 0.130 0.613 10 G N 0.397 109.276 108.800 0.132 0.000 2.698 10 G HA2 -0.408 nan 3.960 nan 0.000 0.337 10 G HA3 -0.408 nan 3.960 nan 0.000 0.337 10 G C 1.277 176.228 174.900 0.085 0.000 1.286 10 G CA 1.641 46.812 45.100 0.117 0.000 1.000 10 G HN 0.266 8.667 8.290 0.185 0.000 0.547 11 I N -1.445 119.162 120.570 0.062 0.000 3.291 11 I HA 0.021 nan 4.170 nan 0.000 0.279 11 I C 1.490 177.653 176.117 0.077 0.000 1.294 11 I CA 0.786 62.110 61.300 0.040 0.000 1.428 11 I CB -0.531 37.449 38.000 -0.033 0.000 1.070 11 I HN -0.038 8.098 8.210 0.058 0.109 0.478 12 G N 1.803 110.668 108.800 0.109 0.000 2.631 12 G HA2 -0.317 nan 3.960 nan 0.000 0.219 12 G HA3 -0.317 nan 3.960 nan 0.000 0.219 12 G C -1.586 173.376 174.900 0.104 0.000 1.214 12 G CA 3.422 48.598 45.100 0.126 0.000 0.785 12 G HN 0.532 8.818 8.290 0.106 0.067 0.596 13 P HA -0.257 nan 4.420 nan 0.000 0.216 13 P C 1.815 179.160 177.300 0.074 0.000 1.153 13 P CA 3.225 66.374 63.100 0.082 0.000 0.858 13 P CB -0.188 31.559 31.700 0.079 0.000 0.789 14 E N -2.069 118.172 120.200 0.068 0.000 2.031 14 E HA -0.326 nan 4.350 nan 0.000 0.193 14 E C 2.704 179.343 176.600 0.065 0.000 0.994 14 E CA 3.381 59.816 56.400 0.058 0.000 0.800 14 E CB -0.076 29.651 29.700 0.044 0.000 0.752 14 E HN -0.445 7.855 8.360 0.068 0.101 0.447 15 V N -5.156 114.805 119.914 0.078 0.000 2.548 15 V HA -0.182 nan 4.120 nan 0.000 0.249 15 V C 1.923 178.071 176.094 0.089 0.000 1.055 15 V CA 3.838 66.196 62.300 0.097 0.000 1.065 15 V CB -1.193 30.717 31.823 0.143 0.000 0.681 15 V HN -0.230 8.008 8.190 0.081 0.000 0.462 16 T N 3.408 118.011 114.554 0.083 0.000 2.821 16 T HA -0.277 nan 4.350 nan 0.000 0.267 16 T C 1.900 176.623 174.700 0.038 0.000 1.046 16 T CA 5.127 67.264 62.100 0.062 0.000 1.139 16 T CB -0.834 68.076 68.868 0.070 0.000 0.871 16 T HN 0.240 8.534 8.240 0.090 0.000 0.454 17 E N 1.177 121.406 120.200 0.049 0.000 2.106 17 E HA -0.288 nan 4.350 nan 0.000 0.192 17 E C 1.699 178.316 176.600 0.027 0.000 0.984 17 E CA 2.795 59.218 56.400 0.039 0.000 0.806 17 E CB -0.299 29.432 29.700 0.052 0.000 0.750 17 E HN -0.311 8.085 8.360 0.060 0.000 0.458 18 A N -1.063 121.784 122.820 0.045 0.000 1.877 18 A HA -0.243 nan 4.320 nan 0.000 0.216 18 A C 2.017 179.619 177.584 0.031 0.000 1.186 18 A CA 3.085 55.153 52.037 0.052 0.000 0.620 18 A CB -0.899 18.155 19.000 0.089 0.000 0.822 18 A HN -0.650 7.441 8.150 0.056 0.093 0.443 19 A N -1.778 121.058 122.820 0.028 0.000 1.933 19 A HA -0.243 nan 4.320 nan 0.000 0.218 19 A C 2.131 179.683 177.584 -0.053 0.000 1.175 19 A CA 2.864 54.903 52.037 0.003 0.000 0.628 19 A CB -0.747 18.261 19.000 0.013 0.000 0.814 19 A HN -0.143 8.032 8.150 0.042 0.000 0.444 20 L N -2.441 118.735 121.223 -0.079 0.000 2.141 20 L HA -0.406 nan 4.340 nan 0.000 0.209 20 L C 2.188 178.986 176.870 -0.120 0.000 1.094 20 L CA 2.554 57.290 54.840 -0.173 0.000 0.763 20 L CB -0.382 41.551 42.059 -0.210 0.000 0.908 20 L HN 0.141 8.249 8.230 -0.046 0.094 0.437 21 K N 0.195 120.563 120.400 -0.053 0.000 2.002 21 K HA -0.309 nan 4.320 nan 0.000 0.209 21 K C 2.330 178.906 176.600 -0.040 0.000 1.048 21 K CA 3.249 59.519 56.287 -0.029 0.000 0.930 21 K CB -0.670 31.826 32.500 -0.007 0.000 0.714 21 K HN -0.213 7.892 8.250 -0.033 0.125 0.438 22 V N 0.196 120.086 119.914 -0.039 0.000 2.343 22 V HA -0.351 nan 4.120 nan 0.000 0.247 22 V C 2.023 178.082 176.094 -0.058 0.000 1.051 22 V CA 4.457 66.732 62.300 -0.041 0.000 1.036 22 V CB -0.650 31.155 31.823 -0.030 0.000 0.654 22 V HN -0.592 7.580 8.190 -0.030 0.000 0.451 23 L N -1.936 119.236 121.223 -0.085 0.000 2.093 23 L HA -0.415 nan 4.340 nan 0.000 0.208 23 L C 2.150 178.961 176.870 -0.098 0.000 1.085 23 L CA 3.383 58.158 54.840 -0.109 0.000 0.755 23 L CB -0.483 41.478 42.059 -0.162 0.000 0.904 23 L HN -0.299 7.876 8.230 -0.091 0.000 0.435 24 R N -1.748 118.697 120.500 -0.092 0.000 2.120 24 R HA -0.366 nan 4.340 nan 0.000 0.234 24 R C 2.191 178.473 176.300 -0.030 0.000 1.123 24 R CA 3.549 59.622 56.100 -0.045 0.000 0.975 24 R CB -0.333 29.958 30.300 -0.014 0.000 0.866 24 R HN 0.223 8.430 8.270 -0.106 0.000 0.446 25 A N 0.325 123.124 122.820 -0.035 0.000 1.855 25 A HA -0.172 nan 4.320 nan 0.000 0.215 25 A C 1.941 179.505 177.584 -0.033 0.000 1.191 25 A CA 2.885 54.904 52.037 -0.029 0.000 0.613 25 A CB -0.723 18.259 19.000 -0.030 0.000 0.829 25 A HN -0.401 7.709 8.150 -0.042 0.015 0.442 26 L N -2.691 118.507 121.223 -0.041 0.000 2.081 26 L HA -0.506 nan 4.340 nan 0.000 0.212 26 L C 1.885 178.729 176.870 -0.044 0.000 1.080 26 L CA 2.774 57.588 54.840 -0.043 0.000 0.754 26 L CB -0.541 41.487 42.059 -0.052 0.000 0.893 26 L HN -0.252 7.950 8.230 -0.046 0.000 0.433 27 D N -1.008 119.363 120.400 -0.048 0.000 2.117 27 D HA -0.277 nan 4.640 nan 0.000 0.198 27 D C 2.419 178.702 176.300 -0.028 0.000 0.982 27 D CA 3.242 57.217 54.000 -0.043 0.000 0.828 27 D CB -0.157 40.620 40.800 -0.038 0.000 0.967 27 D HN -0.216 8.114 8.370 -0.052 0.009 0.464 28 E N -1.580 118.607 120.200 -0.021 0.000 2.515 28 E HA -0.217 nan 4.350 nan 0.000 0.201 28 E C -0.229 176.360 176.600 -0.018 0.000 1.071 28 E CA 1.332 57.722 56.400 -0.015 0.000 0.880 28 E CB -0.192 29.501 29.700 -0.012 0.000 0.828 28 E HN -0.298 7.965 8.360 -0.023 0.083 0.540 29 A N -1.154 121.653 122.820 -0.022 0.000 2.083 29 A HA 0.110 nan 4.320 nan 0.000 0.209 29 A C 1.066 178.637 177.584 -0.021 0.000 1.969 29 A CA 1.059 53.084 52.037 -0.021 0.000 0.933 29 A CB 1.085 20.072 19.000 -0.022 0.000 1.304 29 A HN -0.482 7.433 8.150 -0.026 0.220 0.621 30 E N -1.008 119.176 120.200 -0.026 0.000 2.502 30 E HA 0.028 nan 4.350 nan 0.000 0.194 30 E C 0.348 176.931 176.600 -0.029 0.000 1.062 30 E CA -0.817 55.567 56.400 -0.026 0.000 0.867 30 E CB -0.061 29.622 29.700 -0.029 0.000 0.888 30 E HN -0.000 8.342 8.360 -0.029 0.000 0.510 31 G N -0.981 107.801 108.800 -0.030 0.000 2.359 31 G HA2 -0.369 nan 3.960 nan 0.000 0.298 31 G HA3 -0.369 nan 3.960 nan 0.000 0.298 31 G C 0.142 175.017 174.900 -0.042 0.000 1.030 31 G CA 0.838 45.920 45.100 -0.030 0.000 1.149 31 G HN -0.238 7.888 8.290 -0.029 0.147 0.512 32 L N -0.646 120.541 121.223 -0.061 0.000 2.201 32 L HA -0.115 nan 4.340 nan 0.000 0.212 32 L C 1.404 178.215 176.870 -0.097 0.000 1.105 32 L CA 0.718 55.502 54.840 -0.094 0.000 0.775 32 L CB 0.065 42.042 42.059 -0.137 0.000 0.913 32 L HN -0.241 8.035 8.230 -0.058 -0.081 0.440 33 G N -2.719 106.040 108.800 -0.067 0.000 2.203 33 G HA2 -0.426 nan 3.960 nan 0.000 0.231 33 G HA3 -0.426 nan 3.960 nan 0.000 0.231 33 G C -0.732 174.134 174.900 -0.056 0.000 1.058 33 G CA -0.078 44.992 45.100 -0.050 0.000 0.781 33 G HN -0.794 7.685 8.290 -0.054 -0.222 0.496 34 L N -1.461 119.731 121.223 -0.051 0.000 2.499 34 L HA 0.170 nan 4.340 nan 0.000 0.281 34 L C -0.811 176.096 176.870 0.062 0.000 1.234 34 L CA 0.444 55.271 54.840 -0.021 0.000 0.839 34 L CB 0.899 42.960 42.059 0.003 0.000 1.104 34 L HN -0.362 7.985 8.230 -0.048 -0.146 0.500 35 A N 2.922 125.811 122.820 0.115 0.000 2.485 35 A HA 0.295 nan 4.320 nan 0.000 0.285 35 A C -2.989 174.721 177.584 0.210 0.000 1.045 35 A CA -0.048 52.058 52.037 0.114 0.000 0.792 35 A CB 2.597 21.629 19.000 0.054 0.000 1.307 35 A HN 0.320 8.531 8.150 0.102 0.000 0.406 36 Y N -1.827 118.480 120.300 0.012 0.000 2.615 36 Y HA 0.998 nan 4.550 nan 0.000 0.341 36 Y C -2.234 173.672 175.900 0.010 0.000 1.089 36 Y CA -2.202 55.918 58.100 0.033 0.000 1.049 36 Y CB 2.941 41.417 38.460 0.026 0.000 1.296 36 Y HN -0.029 8.205 8.280 -0.077 0.000 0.470 37 E N 0.320 120.573 120.200 0.088 0.000 2.304 37 E HA 0.234 nan 4.350 nan 0.000 0.277 37 E C -2.469 174.064 176.600 -0.112 0.000 0.898 37 E CA -1.082 55.227 56.400 -0.151 0.000 0.764 37 E CB 4.181 33.743 29.700 -0.232 0.000 1.216 37 E HN 0.301 8.822 8.360 0.268 0.000 0.419 38 V N 2.383 122.189 119.914 -0.180 0.000 2.607 38 V HA 0.734 nan 4.120 nan 0.000 0.289 38 V C -1.769 174.146 176.094 -0.298 0.000 1.053 38 V CA -1.143 61.119 62.300 -0.062 0.000 0.996 38 V CB 0.755 32.605 31.823 0.045 0.000 0.995 38 V HN 0.217 8.275 8.190 -0.220 0.000 0.476 39 F N 6.313 126.304 119.950 0.068 0.000 2.563 39 F HA 0.505 nan 4.527 nan 0.000 0.316 39 F C -2.157 173.683 175.800 0.067 0.000 1.076 39 F CA -2.994 55.037 58.000 0.051 0.000 0.921 39 F CB 3.025 42.049 39.000 0.040 0.000 1.209 39 F HN 0.707 9.084 8.300 0.287 0.096 0.462 40 P HA 0.087 nan 4.420 nan 0.000 0.276 40 P C -2.135 175.272 177.300 0.179 0.000 1.235 40 P CA -0.129 63.045 63.100 0.124 0.000 0.772 40 P CB 0.504 32.214 31.700 0.016 0.000 0.871 41 F N 3.851 123.790 119.950 -0.018 0.000 2.631 41 F HA 0.312 nan 4.527 nan 0.000 0.308 41 F C -0.573 175.161 175.800 -0.108 0.000 1.097 41 F CA -1.159 56.824 58.000 -0.029 0.000 0.952 41 F CB 3.748 42.755 39.000 0.010 0.000 1.307 41 F HN -0.273 8.126 8.300 0.165 0.000 0.450 42 G N 5.382 113.567 108.800 -1.025 0.000 2.547 42 G HA2 -0.464 nan 3.960 nan 0.000 0.271 42 G HA3 -0.464 nan 3.960 nan 0.000 0.271 42 G C -0.367 174.122 174.900 -0.685 0.000 1.209 42 G CA 0.359 44.968 45.100 -0.819 0.000 0.959 42 G HN 0.614 7.874 8.290 -1.575 0.085 0.563 43 G N 1.696 109.922 108.800 -0.957 0.000 2.442 43 G HA2 -0.393 nan 3.960 nan 0.000 0.219 43 G HA3 -0.393 nan 3.960 nan 0.000 0.219 43 G C 0.701 175.007 174.900 -0.991 0.000 1.141 43 G CA 1.766 45.754 45.100 -1.853 0.000 0.763 43 G HN -0.124 7.945 8.290 -0.823 -0.273 0.554 44 A N 1.205 123.715 122.820 -0.516 0.000 1.902 44 A HA -0.144 nan 4.320 nan 0.000 0.217 44 A C 0.584 178.161 177.584 -0.012 0.000 1.181 44 A CA 2.766 54.733 52.037 -0.116 0.000 0.623 44 A CB -1.048 17.933 19.000 -0.031 0.000 0.818 44 A HN -0.177 7.853 8.150 -0.521 -0.192 0.443 45 A N -2.466 120.298 122.820 -0.095 0.000 1.969 45 A HA -0.163 nan 4.320 nan 0.000 0.218 45 A C 1.806 179.438 177.584 0.081 0.000 1.169 45 A CA 2.183 54.201 52.037 -0.031 0.000 0.635 45 A CB -0.263 18.639 19.000 -0.163 0.000 0.810 45 A HN -0.219 7.629 8.150 -0.204 0.179 0.445 46 I N -1.309 119.237 120.570 -0.040 0.000 2.142 46 I HA -0.576 nan 4.170 nan 0.000 0.240 46 I C 1.820 178.053 176.117 0.193 0.000 1.078 46 I CA 4.166 65.501 61.300 0.058 0.000 1.343 46 I CB -0.361 37.635 38.000 -0.007 0.000 1.046 46 I HN -0.015 7.954 8.210 -0.212 0.113 0.405 47 D N -0.721 119.830 120.400 0.252 0.000 2.407 47 D HA -0.201 nan 4.640 nan 0.000 0.234 47 D C -0.179 176.236 176.300 0.191 0.000 1.029 47 D CA 2.589 56.748 54.000 0.265 0.000 0.937 47 D CB -0.987 40.013 40.800 0.335 0.000 0.882 47 D HN -0.325 8.175 8.370 0.216 0.000 0.531 48 A N -4.057 118.902 122.820 0.232 0.000 2.334 48 A HA 0.095 nan 4.320 nan 0.000 0.184 48 A C -0.249 177.315 177.584 -0.032 0.000 1.594 48 A CA 0.791 52.906 52.037 0.129 0.000 1.162 48 A CB 1.634 20.765 19.000 0.218 0.000 1.426 48 A HN -0.578 7.647 8.150 0.296 0.104 0.494 49 F N -3.400 116.574 119.950 0.041 0.000 2.831 49 F HA 0.335 nan 4.527 nan 0.000 0.334 49 F C 0.680 176.496 175.800 0.027 0.000 1.071 49 F CA -0.019 57.999 58.000 0.031 0.000 1.172 49 F CB 1.442 40.459 39.000 0.028 0.000 1.054 49 F HN 0.212 8.798 8.300 0.477 0.000 0.572 50 G N -1.044 107.883 108.800 0.212 0.000 2.148 50 G HA2 -0.383 nan 3.960 nan 0.000 0.254 50 G HA3 -0.383 nan 3.960 nan 0.000 0.254 50 G C -1.486 173.478 174.900 0.107 0.000 0.981 50 G CA 0.319 45.500 45.100 0.134 0.000 0.670 50 G HN 0.038 8.370 8.290 0.233 0.097 0.528 51 E N -2.417 117.847 120.200 0.107 0.000 2.335 51 E HA 0.259 nan 4.350 nan 0.000 0.280 51 E C -2.455 174.132 176.600 -0.021 0.000 0.918 51 E CA -3.611 52.816 56.400 0.045 0.000 0.765 51 E CB 1.324 31.056 29.700 0.054 0.000 1.218 51 E HN -0.813 7.590 8.360 0.158 0.052 0.425 52 P HA -0.130 nan 4.420 nan 0.000 0.219 52 P C -1.413 175.758 177.300 -0.214 0.000 1.146 52 P CA 1.916 64.858 63.100 -0.263 0.000 0.808 52 P CB 0.509 32.019 31.700 -0.317 0.000 0.779 53 F N -2.641 117.198 119.950 -0.184 0.000 2.523 53 F HA 0.476 nan 4.527 nan 0.000 0.322 53 F C -3.342 172.436 175.800 -0.036 0.000 1.361 53 F CA -4.937 53.057 58.000 -0.010 0.000 1.151 53 F CB -0.237 38.829 39.000 0.110 0.000 1.391 53 F HN -0.487 7.838 8.300 0.096 0.032 0.566 54 P HA -0.089 nan 4.420 nan 0.000 0.269 54 P C 0.352 177.424 177.300 -0.379 0.000 1.211 54 P CA 0.072 63.006 63.100 -0.276 0.000 0.781 54 P CB 0.546 31.904 31.700 -0.570 0.000 0.877 55 E N 1.333 121.389 120.200 -0.240 0.000 2.077 55 E HA -0.252 nan 4.350 nan 0.000 0.193 55 E C 0.149 176.626 176.600 -0.206 0.000 0.989 55 E CA 5.620 61.880 56.400 -0.232 0.000 0.800 55 E CB -2.531 27.108 29.700 -0.100 0.000 0.746 55 E HN 0.745 9.028 8.360 -0.128 0.000 0.452 56 P HA -0.126 nan 4.420 nan 0.000 0.218 56 P C 1.457 178.669 177.300 -0.145 0.000 1.148 56 P CA 3.063 66.161 63.100 -0.004 0.000 0.822 56 P CB -0.444 31.340 31.700 0.141 0.000 0.784 57 T N 1.776 116.173 114.554 -0.262 0.000 2.809 57 T HA -0.108 nan 4.350 nan 0.000 0.260 57 T C 2.126 176.528 174.700 -0.496 0.000 1.039 57 T CA 4.609 66.442 62.100 -0.445 0.000 1.141 57 T CB -0.423 68.397 68.868 -0.080 0.000 0.869 57 T HN -0.727 7.358 8.240 -0.246 0.007 0.437 58 R N 1.151 121.236 120.500 -0.690 0.000 2.133 58 R HA -0.422 nan 4.340 nan 0.000 0.247 58 R C 2.589 178.699 176.300 -0.315 0.000 1.151 58 R CA 3.822 59.481 56.100 -0.735 0.000 0.971 58 R CB -0.215 29.585 30.300 -0.833 0.000 0.866 58 R HN 0.299 7.958 8.270 -0.739 0.167 0.447 59 K N -2.118 118.109 120.400 -0.289 0.000 2.243 59 K HA -0.089 nan 4.320 nan 0.000 0.201 59 K C 2.222 178.693 176.600 -0.214 0.000 1.051 59 K CA 2.140 58.318 56.287 -0.181 0.000 0.970 59 K CB -0.234 32.201 32.500 -0.109 0.000 0.755 59 K HN 0.171 8.224 8.250 -0.314 0.009 0.465 60 G N -0.190 108.339 108.800 -0.451 0.000 2.422 60 G HA2 -0.214 nan 3.960 nan 0.000 0.218 60 G HA3 -0.214 nan 3.960 nan 0.000 0.218 60 G C 1.002 175.665 174.900 -0.397 0.000 1.146 60 G CA 2.057 46.757 45.100 -0.667 0.000 0.769 60 G HN -0.417 7.439 8.290 -0.547 0.106 0.547 61 V N 1.692 121.400 119.914 -0.343 0.000 2.488 61 V HA -0.196 nan 4.120 nan 0.000 0.246 61 V C 1.101 177.155 176.094 -0.066 0.000 1.046 61 V CA 2.664 64.878 62.300 -0.142 0.000 1.053 61 V CB -0.420 31.359 31.823 -0.073 0.000 0.679 61 V HN 0.230 8.165 8.190 -0.408 0.011 0.458 62 E N 0.003 120.161 120.200 -0.070 0.000 2.171 62 E HA -0.391 nan 4.350 nan 0.000 0.197 62 E C 1.900 178.491 176.600 -0.015 0.000 0.997 62 E CA 3.155 59.535 56.400 -0.033 0.000 0.810 62 E CB -0.153 29.522 29.700 -0.042 0.000 0.738 62 E HN -0.368 7.848 8.360 -0.111 0.077 0.467 63 E N -3.993 116.198 120.200 -0.014 0.000 2.216 63 E HA -0.035 nan 4.350 nan 0.000 0.192 63 E C -0.306 176.325 176.600 0.051 0.000 0.973 63 E CA 0.224 56.637 56.400 0.022 0.000 0.851 63 E CB 0.687 30.407 29.700 0.033 0.000 0.804 63 E HN -0.622 7.692 8.360 -0.045 0.018 0.477 64 A N -0.639 122.215 122.820 0.057 0.000 2.425 64 A HA -0.080 nan 4.320 nan 0.000 0.242 64 A C -0.096 177.550 177.584 0.103 0.000 1.077 64 A CA 0.003 52.102 52.037 0.104 0.000 0.781 64 A CB 1.066 20.140 19.000 0.124 0.000 1.020 64 A HN -0.698 7.467 8.150 0.024 0.000 0.494 65 E N -0.187 120.112 120.200 0.164 0.000 2.481 65 E HA -0.147 nan 4.350 nan 0.000 0.195 65 E C -0.771 175.870 176.600 0.069 0.000 1.047 65 E CA 1.207 57.698 56.400 0.151 0.000 0.867 65 E CB 0.657 30.555 29.700 0.331 0.000 0.858 65 E HN 0.331 8.705 8.360 0.207 0.111 0.513 66 A N -3.567 119.339 122.820 0.144 0.000 2.583 66 A HA 0.249 nan 4.320 nan 0.000 0.298 66 A C -2.574 175.105 177.584 0.159 0.000 1.055 66 A CA 0.054 52.172 52.037 0.134 0.000 0.714 66 A CB 3.233 22.297 19.000 0.107 0.000 1.277 66 A HN -0.689 7.510 8.150 0.180 0.059 0.406 67 V N 0.928 120.926 119.914 0.140 0.000 2.513 67 V HA 0.728 nan 4.120 nan 0.000 0.299 67 V C -1.862 174.312 176.094 0.134 0.000 1.035 67 V CA -1.098 61.253 62.300 0.084 0.000 0.889 67 V CB 2.914 34.714 31.823 -0.038 0.000 0.988 67 V HN 0.304 8.588 8.190 0.158 0.000 0.440 68 L N 7.232 128.513 121.223 0.097 0.000 2.345 68 L HA 0.744 nan 4.340 nan 0.000 0.274 68 L C -2.242 174.653 176.870 0.041 0.000 0.999 68 L CA -1.102 53.795 54.840 0.095 0.000 0.849 68 L CB 2.444 44.545 42.059 0.070 0.000 1.220 68 L HN 0.116 8.396 8.230 0.084 0.000 0.422 69 L N 5.659 126.889 121.223 0.011 0.000 2.360 69 L HA 0.661 nan 4.340 nan 0.000 0.271 69 L C -0.688 176.197 176.870 0.025 0.000 1.057 69 L CA -1.207 53.618 54.840 -0.024 0.000 0.803 69 L CB 2.739 44.743 42.059 -0.092 0.000 1.207 69 L HN 0.414 8.664 8.230 0.034 0.000 0.445 70 G N 2.717 111.551 108.800 0.057 0.000 3.434 70 G HA2 0.365 nan 3.960 nan 0.000 0.192 70 G HA3 0.365 nan 3.960 nan 0.000 0.192 70 G C -1.287 173.665 174.900 0.087 0.000 1.704 70 G CA -0.291 44.859 45.100 0.084 0.000 0.936 70 G HN 0.546 8.877 8.290 0.069 0.000 0.623 71 S N -0.241 115.532 115.700 0.122 0.000 2.704 71 S HA 0.387 nan 4.470 nan 0.000 0.305 71 S C -1.509 173.144 174.600 0.089 0.000 1.107 71 S CA -1.090 57.181 58.200 0.119 0.000 0.993 71 S CB 2.526 65.832 63.200 0.175 0.000 1.110 71 S HN -0.277 8.109 8.310 0.125 0.000 0.534 72 V N -0.301 119.648 119.914 0.058 0.000 2.891 72 V HA 0.448 nan 4.120 nan 0.000 0.304 72 V C -1.165 174.915 176.094 -0.024 0.000 1.171 72 V CA -0.413 61.876 62.300 -0.017 0.000 0.943 72 V CB 3.507 35.328 31.823 -0.003 0.000 1.037 72 V HN 0.390 8.620 8.190 0.067 0.000 0.427 73 G N 5.286 114.038 108.800 -0.079 0.000 2.479 73 G HA2 -0.090 nan 3.960 nan 0.000 0.686 73 G HA3 -0.090 nan 3.960 nan 0.000 0.686 73 G C -2.080 172.954 174.900 0.224 0.000 1.295 73 G CA 0.005 45.132 45.100 0.046 0.000 0.922 73 G HN 0.624 9.157 8.290 -0.206 -0.366 0.582 74 G N -3.960 105.047 108.800 0.345 0.000 2.378 74 G HA2 0.028 nan 3.960 nan 0.000 0.302 74 G HA3 0.028 nan 3.960 nan 0.000 0.302 74 G C -2.588 172.457 174.900 0.243 0.000 1.669 74 G CA -0.144 45.175 45.100 0.367 0.000 0.920 74 G HN -0.196 8.263 8.290 0.283 0.000 0.697 75 P HA -0.401 nan 4.420 nan 0.000 0.220 75 P C 0.891 178.156 177.300 -0.059 0.000 1.155 75 P CA 2.098 65.206 63.100 0.013 0.000 0.880 75 P CB 0.454 32.144 31.700 -0.017 0.000 0.790 76 K N -3.494 116.776 120.400 -0.217 0.000 2.044 76 K HA -0.207 nan 4.320 nan 0.000 0.210 76 K C 2.145 178.518 176.600 -0.377 0.000 1.049 76 K CA 2.553 58.560 56.287 -0.467 0.000 0.927 76 K CB -0.465 31.442 32.500 -0.989 0.000 0.713 76 K HN -0.001 8.102 8.250 -0.219 0.016 0.443 77 W N -3.889 117.408 121.300 -0.004 0.000 3.077 77 W HA 0.135 nan 4.660 nan 0.000 0.266 77 W C 1.226 177.737 176.519 -0.013 0.000 1.300 77 W CA 0.113 57.452 57.345 -0.009 0.000 1.586 77 W CB 0.205 29.656 29.460 -0.016 0.000 1.103 77 W HN -0.480 7.770 8.180 0.116 0.000 0.652 78 D N 1.090 121.605 120.400 0.191 0.000 2.228 78 D HA -0.260 nan 4.640 nan 0.000 0.203 78 D C 1.226 177.564 176.300 0.064 0.000 0.988 78 D CA 3.324 57.390 54.000 0.110 0.000 0.864 78 D CB -0.190 40.659 40.800 0.082 0.000 0.928 78 D HN -0.420 7.897 8.370 0.170 0.155 0.469 79 G N -2.893 105.935 108.800 0.047 0.000 3.233 79 G HA2 0.047 nan 3.960 nan 0.000 0.234 79 G HA3 0.047 nan 3.960 nan 0.000 0.234 79 G C 0.218 175.136 174.900 0.030 0.000 1.137 79 G CA -0.802 44.313 45.100 0.026 0.000 0.763 79 G HN 0.002 8.285 8.290 0.043 0.033 0.549 80 L N 1.383 122.638 121.223 0.052 0.000 2.456 80 L HA -0.012 nan 4.340 nan 0.000 0.246 80 L C -2.112 174.780 176.870 0.036 0.000 1.238 80 L CA -0.670 54.200 54.840 0.051 0.000 0.826 80 L CB -0.949 41.160 42.059 0.084 0.000 1.150 80 L HN -0.756 7.461 8.230 0.076 0.058 0.514 81 P HA 0.284 nan 4.420 nan 0.000 0.276 81 P C 0.296 177.608 177.300 0.021 0.000 1.230 81 P CA -0.480 62.634 63.100 0.022 0.000 0.776 81 P CB 0.641 32.355 31.700 0.022 0.000 0.888 82 R N 5.740 126.247 120.500 0.013 0.000 2.153 82 R HA -0.531 nan 4.340 nan 0.000 0.252 82 R C 1.794 178.101 176.300 0.010 0.000 1.158 82 R CA 3.594 59.699 56.100 0.009 0.000 0.975 82 R CB -0.514 29.788 30.300 0.004 0.000 0.871 82 R HN 0.581 8.857 8.270 0.010 0.000 0.450 83 K N -1.229 119.180 120.400 0.015 0.000 2.103 83 K HA -0.247 nan 4.320 nan 0.000 0.207 83 K C 0.787 177.398 176.600 0.018 0.000 1.048 83 K CA 2.684 58.982 56.287 0.018 0.000 0.930 83 K CB -0.302 32.211 32.500 0.021 0.000 0.716 83 K HN -0.085 8.148 8.250 0.015 0.026 0.444 84 I N -9.255 111.327 120.570 0.020 0.000 4.018 84 I HA 0.152 nan 4.170 nan 0.000 0.337 84 I C 0.218 176.336 176.117 0.003 0.000 1.327 84 I CA -1.473 59.837 61.300 0.017 0.000 1.100 84 I CB 0.471 38.493 38.000 0.038 0.000 1.025 84 I HN -0.387 7.821 8.210 0.024 0.016 0.396 85 R N 3.142 123.646 120.500 0.007 0.000 2.583 85 R HA -0.034 nan 4.340 nan 0.000 0.274 85 R C -0.414 175.851 176.300 -0.058 0.000 0.998 85 R CA -0.192 55.911 56.100 0.006 0.000 1.081 85 R CB 0.184 30.489 30.300 0.010 0.000 0.940 85 R HN -0.559 7.603 8.270 0.011 0.114 0.413 86 P HA -0.155 nan 4.420 nan 0.000 0.216 86 P C 1.220 178.402 177.300 -0.198 0.000 1.150 86 P CA 2.635 65.600 63.100 -0.225 0.000 0.843 86 P CB 0.026 31.574 31.700 -0.254 0.000 0.787 87 E N -2.492 117.650 120.200 -0.097 0.000 2.204 87 E HA -0.179 nan 4.350 nan 0.000 0.195 87 E C 2.230 178.793 176.600 -0.063 0.000 0.990 87 E CA 3.233 59.594 56.400 -0.065 0.000 0.821 87 E CB -1.204 28.478 29.700 -0.030 0.000 0.750 87 E HN 0.570 8.871 8.360 -0.060 0.023 0.477 88 T N 2.526 117.041 114.554 -0.064 0.000 2.962 88 T HA -0.081 nan 4.350 nan 0.000 0.270 88 T C 1.653 176.320 174.700 -0.056 0.000 1.088 88 T CA 4.195 66.270 62.100 -0.042 0.000 1.127 88 T CB -0.653 68.202 68.868 -0.023 0.000 0.883 88 T HN -0.133 7.925 8.240 -0.066 0.142 0.493 89 G N 1.042 109.760 108.800 -0.136 0.000 2.402 89 G HA2 -0.226 nan 3.960 nan 0.000 0.216 89 G HA3 -0.226 nan 3.960 nan 0.000 0.216 89 G C 0.670 175.555 174.900 -0.026 0.000 1.162 89 G CA 2.010 47.000 45.100 -0.183 0.000 0.777 89 G HN -0.020 7.991 8.290 -0.184 0.169 0.539 90 L N 1.530 122.769 121.223 0.028 0.000 1.994 90 L HA -0.366 nan 4.340 nan 0.000 0.208 90 L C 1.818 178.652 176.870 -0.059 0.000 1.071 90 L CA 2.653 57.518 54.840 0.042 0.000 0.745 90 L CB -0.192 41.883 42.059 0.026 0.000 0.892 90 L HN -0.904 7.298 8.230 -0.047 0.000 0.431 91 L N -1.831 119.367 121.223 -0.042 0.000 2.012 91 L HA -0.454 nan 4.340 nan 0.000 0.210 91 L C 2.300 179.141 176.870 -0.048 0.000 1.073 91 L CA 3.383 58.200 54.840 -0.037 0.000 0.748 91 L CB -1.187 40.865 42.059 -0.012 0.000 0.891 91 L HN -0.646 7.565 8.230 -0.031 0.000 0.431 92 S N -1.192 114.485 115.700 -0.037 0.000 2.447 92 S HA -0.257 nan 4.470 nan 0.000 0.233 92 S C 2.539 177.092 174.600 -0.078 0.000 1.006 92 S CA 3.751 61.962 58.200 0.018 0.000 0.957 92 S CB -0.303 62.988 63.200 0.151 0.000 0.773 92 S HN -0.266 8.026 8.310 -0.031 0.000 0.507 93 L N 2.075 123.094 121.223 -0.339 0.000 2.034 93 L HA -0.177 nan 4.340 nan 0.000 0.203 93 L C 1.520 178.261 176.870 -0.215 0.000 1.074 93 L CA 2.276 56.811 54.840 -0.508 0.000 0.748 93 L CB -0.202 41.440 42.059 -0.696 0.000 0.905 93 L HN -0.257 7.651 8.230 -0.282 0.153 0.439 94 R N -0.328 120.066 120.500 -0.177 0.000 2.115 94 R HA -0.449 nan 4.340 nan 0.000 0.239 94 R C 2.202 178.454 176.300 -0.081 0.000 1.133 94 R CA 3.551 59.574 56.100 -0.128 0.000 0.935 94 R CB -0.425 29.814 30.300 -0.103 0.000 0.853 94 R HN 0.333 8.492 8.270 -0.184 0.000 0.433 95 K N -1.453 118.913 120.400 -0.057 0.000 2.044 95 K HA -0.298 nan 4.320 nan 0.000 0.210 95 K C 2.700 179.298 176.600 -0.002 0.000 1.049 95 K CA 3.261 59.530 56.287 -0.029 0.000 0.927 95 K CB -0.243 32.246 32.500 -0.018 0.000 0.713 95 K HN 0.272 8.484 8.250 -0.063 0.000 0.443 96 S N -2.428 113.286 115.700 0.023 0.000 2.500 96 S HA -0.183 nan 4.470 nan 0.000 0.239 96 S C 1.281 175.897 174.600 0.026 0.000 0.989 96 S CA 2.739 60.972 58.200 0.056 0.000 0.951 96 S CB -0.210 63.081 63.200 0.152 0.000 0.759 96 S HN -0.355 7.968 8.310 0.023 0.000 0.523 97 Q N -1.358 118.435 119.800 -0.012 0.000 2.217 97 Q HA 0.292 nan 4.340 nan 0.000 0.217 97 Q C -0.930 175.053 176.000 -0.028 0.000 0.844 97 Q CA -1.588 54.196 55.803 -0.031 0.000 0.957 97 Q CB 1.142 29.834 28.738 -0.077 0.000 1.127 97 Q HN -0.314 7.750 8.270 -0.030 0.188 0.503 98 D N 0.165 120.563 120.400 -0.004 0.000 2.689 98 D HA -0.394 nan 4.640 nan 0.000 0.237 98 D C -1.396 174.922 176.300 0.031 0.000 1.148 98 D CA 1.299 55.332 54.000 0.054 0.000 0.656 98 D CB -0.981 39.882 40.800 0.105 0.000 1.050 98 D HN -0.351 7.887 8.370 -0.007 0.128 0.426 99 L N -2.244 118.925 121.223 -0.090 0.000 2.369 99 L HA -0.038 nan 4.340 nan 0.000 0.279 99 L C -0.145 176.634 176.870 -0.152 0.000 1.108 99 L CA 0.283 54.971 54.840 -0.254 0.000 0.852 99 L CB -0.232 41.687 42.059 -0.234 0.000 1.169 99 L HN -0.790 7.388 8.230 -0.077 0.006 0.452 100 F N -1.452 118.467 119.950 -0.052 0.000 2.727 100 F HA 0.290 nan 4.527 nan 0.000 0.302 100 F C -1.245 174.552 175.800 -0.006 0.000 1.107 100 F CA -1.405 56.584 58.000 -0.019 0.000 1.277 100 F CB 0.995 39.997 39.000 0.004 0.000 1.079 100 F HN -0.098 7.494 8.300 -1.181 0.000 0.594 101 A N -0.444 122.234 122.820 -0.236 0.000 2.324 101 A HA 0.425 nan 4.320 nan 0.000 0.330 101 A C -2.471 175.012 177.584 -0.169 0.000 1.165 101 A CA -1.649 50.333 52.037 -0.091 0.000 0.813 101 A CB 1.516 20.434 19.000 -0.137 0.000 1.197 101 A HN -0.361 7.355 8.150 -0.724 0.000 0.484 102 N N 1.392 120.034 118.700 -0.097 0.000 2.504 102 N HA 0.489 nan 4.740 nan 0.000 0.280 102 N C -1.795 173.644 175.510 -0.119 0.000 1.052 102 N CA -0.888 52.087 53.050 -0.126 0.000 0.887 102 N CB 2.690 41.138 38.487 -0.064 0.000 1.323 102 N HN 0.207 8.567 8.380 -0.033 0.000 0.509 103 L N 6.123 127.239 121.223 -0.179 0.000 2.276 103 L HA 0.421 nan 4.340 nan 0.000 0.286 103 L C -1.409 175.399 176.870 -0.103 0.000 1.061 103 L CA -0.013 54.736 54.840 -0.152 0.000 0.807 103 L CB 0.491 42.407 42.059 -0.238 0.000 1.177 103 L HN 0.910 8.886 8.230 -0.244 0.108 0.429 104 R N 3.178 123.641 120.500 -0.062 0.000 2.467 104 R HA 0.528 nan 4.340 nan 0.000 0.299 104 R C -2.735 173.551 176.300 -0.023 0.000 1.120 104 R CA -3.061 53.017 56.100 -0.038 0.000 0.940 104 R CB 1.879 32.159 30.300 -0.034 0.000 1.161 104 R HN 0.676 8.806 8.270 -0.058 0.106 0.506 105 P HA 0.640 nan 4.420 nan 0.000 0.288 105 P C -1.947 175.337 177.300 -0.026 0.000 1.267 105 P CA -1.175 61.919 63.100 -0.009 0.000 0.815 105 P CB 0.851 32.559 31.700 0.013 0.000 0.989 106 A N 3.329 126.125 122.820 -0.040 0.000 2.343 106 A HA 0.416 nan 4.320 nan 0.000 0.308 106 A C -2.332 175.194 177.584 -0.097 0.000 1.092 106 A CA -0.947 51.057 52.037 -0.054 0.000 0.751 106 A CB 2.995 21.978 19.000 -0.029 0.000 1.203 106 A HN 0.942 9.073 8.150 -0.033 0.000 0.452 107 K N 3.223 123.514 120.400 -0.181 0.000 2.535 107 K HA 0.399 nan 4.320 nan 0.000 0.251 107 K C -1.526 174.862 176.600 -0.355 0.000 0.942 107 K CA -0.727 55.383 56.287 -0.296 0.000 0.798 107 K CB 3.714 35.934 32.500 -0.466 0.000 1.267 107 K HN 0.086 8.230 8.250 -0.176 0.000 0.434 108 V N 7.387 127.172 119.914 -0.215 0.000 2.258 108 V HA 0.186 nan 4.120 nan 0.000 0.258 108 V C -0.615 175.441 176.094 -0.063 0.000 1.121 108 V CA -0.881 61.358 62.300 -0.102 0.000 0.942 108 V CB -1.177 30.630 31.823 -0.027 0.000 1.170 108 V HN 0.534 8.519 8.190 -0.162 0.108 0.487 109 F N 8.080 128.044 119.950 0.024 0.000 2.642 109 F HA -0.126 nan 4.527 nan 0.000 0.371 109 F C -1.223 174.586 175.800 0.016 0.000 1.120 109 F CA -1.321 56.691 58.000 0.020 0.000 1.331 109 F CB -0.540 38.474 39.000 0.023 0.000 1.044 109 F HN -0.610 7.616 8.300 -0.124 0.000 0.594 110 P HA -0.242 nan 4.420 nan 0.000 0.261 110 P C -1.033 176.331 177.300 0.107 0.000 1.203 110 P CA 1.056 64.230 63.100 0.122 0.000 0.767 110 P CB -0.865 30.893 31.700 0.097 0.000 0.785 111 G N 2.769 111.620 108.800 0.085 0.000 2.541 111 G HA2 -0.278 nan 3.960 nan 0.000 0.201 111 G HA3 -0.278 nan 3.960 nan 0.000 0.201 111 G C -0.049 174.893 174.900 0.070 0.000 1.026 111 G CA 0.254 45.393 45.100 0.066 0.000 0.687 111 G HN -0.139 8.569 8.290 0.077 -0.372 0.492 112 L N 1.235 122.518 121.223 0.100 0.000 2.737 112 L HA 0.076 nan 4.340 nan 0.000 0.236 112 L C 0.677 177.589 176.870 0.071 0.000 1.219 112 L CA -0.468 54.427 54.840 0.091 0.000 1.021 112 L CB -1.033 41.103 42.059 0.129 0.000 1.291 112 L HN -0.384 7.929 8.230 0.138 0.000 0.470 113 E N 0.853 121.086 120.200 0.056 0.000 2.204 113 E HA -0.348 nan 4.350 nan 0.000 0.195 113 E C 1.760 178.381 176.600 0.034 0.000 0.990 113 E CA 3.678 60.102 56.400 0.040 0.000 0.821 113 E CB -1.059 28.660 29.700 0.032 0.000 0.750 113 E HN 0.450 8.761 8.360 0.058 0.084 0.477 114 R N -0.928 119.593 120.500 0.034 0.000 2.152 114 R HA -0.206 nan 4.340 nan 0.000 0.232 114 R C 1.321 177.637 176.300 0.027 0.000 1.117 114 R CA 2.467 58.584 56.100 0.028 0.000 0.981 114 R CB -0.773 29.543 30.300 0.027 0.000 0.870 114 R HN -0.159 8.099 8.270 0.039 0.036 0.451 115 L N -1.599 119.644 121.223 0.033 0.000 2.492 115 L HA 0.016 nan 4.340 nan 0.000 0.223 115 L C 0.701 177.588 176.870 0.028 0.000 1.132 115 L CA -0.099 54.759 54.840 0.031 0.000 0.850 115 L CB 0.224 42.306 42.059 0.040 0.000 0.966 115 L HN -0.384 7.724 8.230 0.040 0.146 0.454 116 S N 0.076 115.792 115.700 0.027 0.000 2.580 116 S HA 0.123 nan 4.470 nan 0.000 0.274 116 S C -1.077 173.534 174.600 0.019 0.000 1.329 116 S CA -1.375 56.839 58.200 0.023 0.000 1.036 116 S CB 0.732 63.945 63.200 0.021 0.000 0.919 116 S HN -0.581 7.581 8.310 0.029 0.166 0.515 117 P HA -0.013 nan 4.420 nan 0.000 0.223 117 P C -1.350 175.960 177.300 0.016 0.000 1.151 117 P CA 0.360 63.469 63.100 0.016 0.000 0.787 117 P CB 0.246 31.955 31.700 0.015 0.000 0.788 118 L N -2.287 118.946 121.223 0.018 0.000 2.472 118 L HA -0.115 nan 4.340 nan 0.000 0.260 118 L C 0.029 176.909 176.870 0.016 0.000 1.209 118 L CA -1.304 53.547 54.840 0.018 0.000 0.817 118 L CB 0.317 42.389 42.059 0.021 0.000 1.106 118 L HN -0.678 7.520 8.230 0.018 0.043 0.479 119 K N 0.213 120.622 120.400 0.015 0.000 2.276 119 K HA -0.098 nan 4.320 nan 0.000 0.259 119 K C 0.907 177.515 176.600 0.013 0.000 1.001 119 K CA 0.349 56.644 56.287 0.013 0.000 0.927 119 K CB 0.545 33.052 32.500 0.011 0.000 0.969 119 K HN -0.066 8.194 8.250 0.016 0.000 0.490 120 E N 2.791 122.999 120.200 0.013 0.000 2.085 120 E HA -0.406 nan 4.350 nan 0.000 0.194 120 E C 2.270 178.877 176.600 0.011 0.000 0.994 120 E CA 3.522 59.931 56.400 0.014 0.000 0.801 120 E CB -0.121 29.588 29.700 0.014 0.000 0.743 120 E HN 0.555 8.923 8.360 0.012 0.000 0.453 121 E N -2.571 117.633 120.200 0.007 0.000 2.118 121 E HA -0.276 nan 4.350 nan 0.000 0.195 121 E C 1.005 177.606 176.600 0.001 0.000 0.992 121 E CA 2.423 58.825 56.400 0.003 0.000 0.804 121 E CB -0.795 28.906 29.700 0.001 0.000 0.741 121 E HN 0.457 8.821 8.360 0.008 0.000 0.458 122 I N -2.998 117.575 120.570 0.005 0.000 2.333 122 I HA -0.304 nan 4.170 nan 0.000 0.246 122 I C 1.037 177.160 176.117 0.010 0.000 1.106 122 I CA 2.216 63.520 61.300 0.007 0.000 1.411 122 I CB 0.286 38.294 38.000 0.014 0.000 1.082 122 I HN -0.825 7.368 8.210 0.008 0.021 0.420 123 A N -1.888 120.939 122.820 0.012 0.000 1.968 123 A HA -0.219 nan 4.320 nan 0.000 0.217 123 A C 0.045 177.634 177.584 0.008 0.000 1.169 123 A CA 1.470 53.514 52.037 0.013 0.000 0.638 123 A CB -0.208 18.801 19.000 0.016 0.000 0.812 123 A HN -0.430 7.728 8.150 0.013 0.000 0.446 124 R N 0.150 120.655 120.500 0.009 0.000 2.633 124 R HA -0.369 nan 4.340 nan 0.000 0.357 124 R C -0.050 176.251 176.300 0.001 0.000 0.923 124 R CA 1.735 57.840 56.100 0.008 0.000 1.046 124 R CB -0.964 29.341 30.300 0.008 0.000 0.924 124 R HN -0.311 7.940 8.270 0.009 0.024 0.413 125 G N 3.956 112.755 108.800 -0.001 0.000 2.231 125 G HA2 -0.341 nan 3.960 nan 0.000 0.206 125 G HA3 -0.341 nan 3.960 nan 0.000 0.206 125 G C -0.800 174.092 174.900 -0.014 0.000 0.996 125 G CA -0.536 44.560 45.100 -0.007 0.000 0.645 125 G HN 0.012 8.303 8.290 0.002 0.000 0.498 126 V N 2.700 122.606 119.914 -0.014 0.000 2.539 126 V HA -0.219 nan 4.120 nan 0.000 0.300 126 V C -1.430 174.639 176.094 -0.042 0.000 1.019 126 V CA 1.543 63.837 62.300 -0.010 0.000 1.160 126 V CB -0.533 31.288 31.823 -0.003 0.000 0.901 126 V HN -0.314 7.816 8.190 -0.010 0.055 0.481 127 D N 7.622 128.011 120.400 -0.018 0.000 2.752 127 D HA 0.115 nan 4.640 nan 0.000 0.242 127 D C -2.187 174.119 176.300 0.009 0.000 1.295 127 D CA 0.204 54.181 54.000 -0.039 0.000 0.846 127 D CB 1.543 42.319 40.800 -0.040 0.000 1.454 127 D HN 0.052 8.433 8.370 0.018 0.000 0.535 128 V N 3.478 123.401 119.914 0.015 0.000 2.483 128 V HA 0.850 nan 4.120 nan 0.000 0.295 128 V C -2.964 173.134 176.094 0.006 0.000 1.035 128 V CA -2.397 59.927 62.300 0.039 0.000 0.896 128 V CB 3.749 35.612 31.823 0.067 0.000 0.986 128 V HN 0.669 8.855 8.190 -0.007 0.000 0.447 129 L N 8.839 130.064 121.223 0.004 0.000 2.298 129 L HA 0.763 nan 4.340 nan 0.000 0.284 129 L C -2.202 174.646 176.870 -0.036 0.000 1.013 129 L CA -1.332 53.504 54.840 -0.008 0.000 0.824 129 L CB 2.543 44.610 42.059 0.013 0.000 1.221 129 L HN 0.505 8.743 8.230 0.014 0.000 0.418 130 I N 8.293 128.838 120.570 -0.042 0.000 2.297 130 I HA 0.226 nan 4.170 nan 0.000 0.291 130 I C -1.352 174.733 176.117 -0.052 0.000 1.033 130 I CA -1.492 59.774 61.300 -0.056 0.000 1.253 130 I CB -0.666 37.304 38.000 -0.050 0.000 1.396 130 I HN 0.662 8.742 8.210 -0.034 0.109 0.476 131 V N 9.643 129.523 119.914 -0.055 0.000 2.364 131 V HA 0.380 nan 4.120 nan 0.000 0.272 131 V C -1.901 174.192 176.094 -0.002 0.000 1.036 131 V CA -1.080 61.193 62.300 -0.044 0.000 0.880 131 V CB 0.015 31.804 31.823 -0.057 0.000 0.991 131 V HN 0.348 8.498 8.190 -0.066 0.000 0.460 132 R N 7.407 127.916 120.500 0.016 0.000 2.778 132 R HA 0.713 nan 4.340 nan 0.000 0.277 132 R C -1.804 174.569 176.300 0.121 0.000 0.977 132 R CA -1.989 54.146 56.100 0.059 0.000 0.950 132 R CB 4.060 34.386 30.300 0.043 0.000 1.165 132 R HN 0.667 8.932 8.270 -0.008 0.000 0.474 133 E N 2.935 123.246 120.200 0.185 0.000 2.289 133 E HA 0.037 nan 4.350 nan 0.000 0.278 133 E C -0.790 175.957 176.600 0.245 0.000 1.032 133 E CA 0.389 56.954 56.400 0.276 0.000 0.854 133 E CB 0.667 30.602 29.700 0.391 0.000 1.046 133 E HN -0.292 8.159 8.360 0.152 0.000 0.409 134 L N 5.297 126.664 121.223 0.240 0.000 2.388 134 L HA 0.178 nan 4.340 nan 0.000 0.209 134 L C 0.974 177.990 176.870 0.243 0.000 1.061 134 L CA 0.951 55.921 54.840 0.217 0.000 0.834 134 L CB 1.211 43.342 42.059 0.119 0.000 1.029 134 L HN 0.829 9.124 8.230 0.264 0.093 0.473 135 T N -3.464 111.197 114.554 0.179 0.000 4.316 135 T HA -0.079 nan 4.350 nan 0.000 0.203 135 T C 1.108 175.905 174.700 0.162 0.000 0.852 135 T CA 0.659 62.761 62.100 0.003 0.000 2.337 135 T CB 0.178 69.050 68.868 0.007 0.000 1.461 135 T HN -0.471 8.082 8.240 0.228 -0.176 0.301 136 G N 3.237 112.134 108.800 0.163 0.000 1.994 136 G HA2 -0.367 nan 3.960 nan 0.000 0.975 136 G HA3 -0.367 nan 3.960 nan 0.000 0.975 136 G C -0.040 174.881 174.900 0.035 0.000 1.199 136 G CA 0.445 45.625 45.100 0.134 0.000 1.368 136 G HN -0.167 8.205 8.290 0.136 0.000 0.737 137 G N -2.041 106.443 108.800 -0.527 0.000 2.760 137 G HA2 -0.370 nan 3.960 nan 0.000 0.246 137 G HA3 -0.370 nan 3.960 nan 0.000 0.246 137 G C 0.221 174.919 174.900 -0.338 0.000 1.359 137 G CA -0.659 44.063 45.100 -0.629 0.000 0.861 137 G HN -0.637 7.210 8.290 -0.739 0.000 0.541 138 I N 0.757 121.098 120.570 -0.383 0.000 2.248 138 I HA -0.477 nan 4.170 nan 0.000 0.248 138 I C 0.214 176.219 176.117 -0.188 0.000 1.107 138 I CA 2.625 63.759 61.300 -0.277 0.000 1.373 138 I CB 0.130 37.936 38.000 -0.323 0.000 1.055 138 I HN 0.044 8.125 8.210 -0.468 -0.152 0.418 139 Y N -4.869 115.219 120.300 -0.354 0.000 2.256 139 Y HA -0.317 nan 4.550 nan 0.000 0.288 139 Y C 1.532 176.922 175.900 -0.851 0.000 1.155 139 Y CA 1.250 58.964 58.100 -0.643 0.000 1.203 139 Y CB -0.420 37.522 38.460 -0.864 0.000 0.980 139 Y HN -0.220 7.793 8.280 -0.402 0.026 0.530 140 F N -4.395 115.580 119.950 0.042 0.000 2.784 140 F HA 0.175 nan 4.527 nan 0.000 0.323 140 F C 1.022 176.799 175.800 -0.038 0.000 1.085 140 F CA -0.097 57.901 58.000 -0.004 0.000 1.196 140 F CB 1.570 40.572 39.000 0.002 0.000 1.053 140 F HN -0.552 7.734 8.300 0.020 0.026 0.578 141 G N 0.698 109.536 108.800 0.063 0.000 2.491 141 G HA2 -0.142 nan 3.960 nan 0.000 0.238 141 G HA3 -0.142 nan 3.960 nan 0.000 0.238 141 G C -1.192 173.718 174.900 0.015 0.000 1.277 141 G CA 0.069 45.175 45.100 0.010 0.000 0.851 141 G HN -0.349 7.945 8.290 0.007 0.000 0.573 142 E N 0.966 121.183 120.200 0.029 0.000 2.277 142 E HA 0.379 nan 4.350 nan 0.000 0.266 142 E C -1.144 175.498 176.600 0.070 0.000 0.901 142 E CA -2.751 53.679 56.400 0.051 0.000 0.782 142 E CB 1.822 31.552 29.700 0.051 0.000 1.228 142 E HN 0.027 8.401 8.360 0.022 0.000 0.424 143 P HA 0.030 nan 4.420 nan 0.000 0.275 143 P C -2.116 175.288 177.300 0.174 0.000 1.270 143 P CA -0.038 63.196 63.100 0.223 0.000 0.791 143 P CB 0.928 32.861 31.700 0.387 0.000 1.089 144 R N -5.604 114.914 120.500 0.030 0.000 2.725 144 R HA 0.410 nan 4.340 nan 0.000 0.254 144 R C -1.741 174.052 176.300 -0.844 0.000 1.076 144 R CA -0.492 55.344 56.100 -0.440 0.000 0.940 144 R CB 2.940 33.098 30.300 -0.236 0.000 1.260 144 R HN 0.000 8.368 8.270 0.163 0.000 0.466 145 G N -0.066 107.754 108.800 -1.634 0.000 2.349 145 G HA2 0.174 nan 3.960 nan 0.000 0.294 145 G HA3 0.174 nan 3.960 nan 0.000 0.294 145 G C -3.712 170.243 174.900 -1.574 0.000 1.380 145 G CA 0.482 44.650 45.100 -1.554 0.000 0.811 145 G HN 0.437 7.748 8.290 -1.633 0.000 0.519 146 M N -1.506 117.630 119.600 -0.773 0.000 2.791 146 M HA 0.837 nan 4.480 nan 0.000 0.286 146 M C -1.483 174.846 176.300 0.048 0.000 1.238 146 M CA -1.273 53.855 55.300 -0.286 0.000 0.762 146 M CB 3.731 36.221 32.600 -0.182 0.000 1.758 146 M HN 0.089 8.072 8.290 -0.511 0.000 0.447 147 S N -0.838 114.916 115.700 0.090 0.000 2.764 147 S HA 0.149 nan 4.470 nan 0.000 0.289 147 S C -1.339 173.302 174.600 0.067 0.000 1.235 147 S CA -0.200 58.071 58.200 0.118 0.000 1.081 147 S CB 1.054 64.370 63.200 0.193 0.000 1.319 147 S HN 0.062 8.397 8.310 0.041 0.000 0.492 148 E N -0.396 119.840 120.200 0.061 0.000 2.447 148 E HA 0.204 nan 4.350 nan 0.000 0.204 148 E C -0.367 176.258 176.600 0.041 0.000 0.977 148 E CA 0.157 56.580 56.400 0.038 0.000 0.950 148 E CB 1.106 30.823 29.700 0.028 0.000 0.975 148 E HN 0.228 8.629 8.360 0.068 0.000 0.496 149 A N 0.047 122.901 122.820 0.057 0.000 1.973 149 A HA -0.007 nan 4.320 nan 0.000 0.210 149 A C 0.171 177.796 177.584 0.068 0.000 1.200 149 A CA 1.549 53.616 52.037 0.050 0.000 0.707 149 A CB 0.434 19.459 19.000 0.040 0.000 0.862 149 A HN -0.124 8.026 8.150 0.072 0.043 0.461 150 E N -3.735 116.535 120.200 0.117 0.000 2.408 150 E HA 0.190 nan 4.350 nan 0.000 0.266 150 E C -2.622 174.126 176.600 0.246 0.000 1.025 150 E CA -1.282 55.214 56.400 0.159 0.000 0.881 150 E CB 1.990 31.784 29.700 0.156 0.000 1.660 150 E HN -0.223 8.222 8.360 0.142 0.000 0.458 151 A N -2.010 120.986 122.820 0.294 0.000 2.604 151 A HA 0.618 nan 4.320 nan 0.000 0.295 151 A C -2.096 175.700 177.584 0.353 0.000 1.067 151 A CA -0.322 51.837 52.037 0.203 0.000 0.683 151 A CB 2.496 21.488 19.000 -0.013 0.000 1.281 151 A HN 0.069 8.374 8.150 0.259 0.000 0.407 152 W N -0.427 120.858 121.300 -0.025 0.000 3.137 152 W HA 0.307 nan 4.660 nan 0.000 0.324 152 W C -2.815 173.683 176.519 -0.035 0.000 1.253 152 W CA -0.644 56.683 57.345 -0.029 0.000 1.183 152 W CB 1.868 31.312 29.460 -0.026 0.000 1.424 152 W HN 0.764 8.560 8.180 -0.641 0.000 0.566 153 N N -0.434 118.312 118.700 0.075 0.000 2.367 153 N HA 0.444 nan 4.740 nan 0.000 0.278 153 N C -1.423 174.108 175.510 0.036 0.000 1.117 153 N CA -0.046 52.990 53.050 -0.023 0.000 0.867 153 N CB 4.397 42.836 38.487 -0.081 0.000 1.649 153 N HN 0.000 8.480 8.380 0.165 0.000 0.479 154 T N 2.689 117.255 114.554 0.019 0.000 2.794 154 T HA 0.197 nan 4.350 nan 0.000 0.280 154 T C -1.183 173.476 174.700 -0.068 0.000 0.987 154 T CA -0.503 61.598 62.100 0.002 0.000 0.993 154 T CB 1.226 70.112 68.868 0.030 0.000 0.939 154 T HN -0.021 8.221 8.240 0.003 0.000 0.449 155 E N 5.034 125.177 120.200 -0.095 0.000 2.081 155 E HA 0.042 nan 4.350 nan 0.000 0.276 155 E C -1.579 174.929 176.600 -0.152 0.000 0.950 155 E CA -0.751 55.548 56.400 -0.169 0.000 0.776 155 E CB 0.919 30.514 29.700 -0.175 0.000 1.094 155 E HN 0.322 8.643 8.360 -0.065 0.000 0.402 156 R N 5.972 126.342 120.500 -0.216 0.000 2.686 156 R HA 0.331 nan 4.340 nan 0.000 0.286 156 R C -1.952 174.187 176.300 -0.268 0.000 0.969 156 R CA -0.653 55.344 56.100 -0.172 0.000 0.898 156 R CB 2.805 33.040 30.300 -0.109 0.000 1.183 156 R HN 0.189 8.297 8.270 -0.269 0.000 0.456 157 Y N 1.167 121.435 120.300 -0.053 0.000 2.457 157 Y HA 0.473 nan 4.550 nan 0.000 0.343 157 Y C -0.904 174.893 175.900 -0.173 0.000 0.994 157 Y CA -1.228 56.879 58.100 0.013 0.000 1.031 157 Y CB 2.891 41.488 38.460 0.229 0.000 1.246 157 Y HN -0.009 8.240 8.280 -0.051 0.000 0.449 158 S N 2.642 118.482 115.700 0.234 0.000 2.689 158 S HA 0.535 nan 4.470 nan 0.000 0.306 158 S C -0.354 174.458 174.600 0.353 0.000 1.104 158 S CA -1.514 56.755 58.200 0.115 0.000 0.973 158 S CB 3.101 66.346 63.200 0.074 0.000 1.121 158 S HN 0.586 9.419 8.310 0.406 -0.279 0.523 159 K N 1.394 122.029 120.400 0.391 0.000 2.009 159 K HA -0.144 nan 4.320 nan 0.000 0.210 159 K C 0.203 176.838 176.600 0.057 0.000 1.049 159 K CA 4.642 61.095 56.287 0.276 0.000 0.929 159 K CB -1.858 30.761 32.500 0.198 0.000 0.714 159 K HN 0.614 9.050 8.250 0.310 0.000 0.440 160 P HA -0.128 nan 4.420 nan 0.000 0.221 160 P C 1.636 178.873 177.300 -0.106 0.000 1.145 160 P CA 2.615 65.687 63.100 -0.048 0.000 0.795 160 P CB -0.588 31.090 31.700 -0.037 0.000 0.775 161 E N -0.654 119.527 120.200 -0.033 0.000 2.028 161 E HA -0.237 nan 4.350 nan 0.000 0.190 161 E C 2.377 178.893 176.600 -0.140 0.000 0.984 161 E CA 2.907 59.284 56.400 -0.039 0.000 0.800 161 E CB -0.297 29.521 29.700 0.196 0.000 0.758 161 E HN -0.739 7.614 8.360 0.049 0.036 0.448 162 V N -0.341 119.449 119.914 -0.206 0.000 2.407 162 V HA -0.386 nan 4.120 nan 0.000 0.248 162 V C 2.228 178.046 176.094 -0.460 0.000 1.055 162 V CA 4.297 66.252 62.300 -0.575 0.000 1.049 162 V CB -0.912 30.433 31.823 -0.796 0.000 0.662 162 V HN -0.584 7.566 8.190 -0.066 0.000 0.455 163 E N -2.053 117.977 120.200 -0.283 0.000 2.150 163 E HA -0.329 nan 4.350 nan 0.000 0.193 163 E C 2.522 179.044 176.600 -0.130 0.000 0.985 163 E CA 3.178 59.468 56.400 -0.183 0.000 0.814 163 E CB -0.383 29.244 29.700 -0.122 0.000 0.752 163 E HN 0.030 8.254 8.360 -0.227 0.000 0.466 164 R N -1.882 118.490 120.500 -0.214 0.000 2.090 164 R HA -0.161 nan 4.340 nan 0.000 0.228 164 R C 2.195 178.495 176.300 0.000 0.000 1.110 164 R CA 2.898 58.852 56.100 -0.243 0.000 0.973 164 R CB -0.415 29.426 30.300 -0.765 0.000 0.869 164 R HN -0.634 7.478 8.270 -0.264 0.000 0.440 165 V N -0.033 119.870 119.914 -0.019 0.000 2.379 165 V HA -0.246 nan 4.120 nan 0.000 0.245 165 V C 1.866 177.978 176.094 0.030 0.000 1.044 165 V CA 3.585 65.980 62.300 0.157 0.000 1.036 165 V CB -1.196 30.732 31.823 0.174 0.000 0.664 165 V HN -0.605 7.490 8.190 -0.158 0.000 0.453 166 A N -0.991 121.775 122.820 -0.089 0.000 1.940 166 A HA -0.381 nan 4.320 nan 0.000 0.219 166 A C 1.950 179.522 177.584 -0.021 0.000 1.176 166 A CA 3.352 55.306 52.037 -0.138 0.000 0.631 166 A CB -0.795 18.123 19.000 -0.137 0.000 0.814 166 A HN 0.046 8.099 8.150 -0.162 0.000 0.446 167 R N -3.024 117.533 120.500 0.096 0.000 2.092 167 R HA -0.237 nan 4.340 nan 0.000 0.231 167 R C 2.091 178.426 176.300 0.058 0.000 1.119 167 R CA 3.295 59.494 56.100 0.165 0.000 0.970 167 R CB 0.115 30.540 30.300 0.208 0.000 0.864 167 R HN -0.323 7.975 8.270 0.066 0.011 0.440 168 V N -1.221 118.731 119.914 0.064 0.000 2.667 168 V HA -0.098 nan 4.120 nan 0.000 0.252 168 V C 1.031 177.090 176.094 -0.059 0.000 1.065 168 V CA 2.664 64.978 62.300 0.022 0.000 1.083 168 V CB -0.800 31.037 31.823 0.024 0.000 0.692 168 V HN -0.670 7.492 8.190 0.110 0.094 0.468 169 A N 1.549 124.287 122.820 -0.137 0.000 1.873 169 A HA -0.236 nan 4.320 nan 0.000 0.215 169 A C 1.833 179.220 177.584 -0.329 0.000 1.186 169 A CA 3.255 55.137 52.037 -0.258 0.000 0.616 169 A CB -0.701 18.066 19.000 -0.388 0.000 0.823 169 A HN -0.073 7.905 8.150 -0.112 0.106 0.442 170 F N -2.477 117.309 119.950 -0.274 0.000 2.146 170 F HA -0.327 nan 4.527 nan 0.000 0.298 170 F C 2.381 177.927 175.800 -0.424 0.000 1.096 170 F CA 3.564 61.286 58.000 -0.464 0.000 1.275 170 F CB -0.455 37.942 39.000 -1.005 0.000 1.008 170 F HN -0.239 7.819 8.300 -0.403 0.000 0.480 171 E N -1.259 118.833 120.200 -0.181 0.000 2.051 171 E HA -0.390 nan 4.350 nan 0.000 0.192 171 E C 2.849 179.452 176.600 0.005 0.000 0.991 171 E CA 3.049 59.413 56.400 -0.061 0.000 0.799 171 E CB -0.515 29.195 29.700 0.016 0.000 0.748 171 E HN -0.127 8.127 8.360 -0.177 0.000 0.449 172 A N -1.056 121.774 122.820 0.016 0.000 1.908 172 A HA -0.218 nan 4.320 nan 0.000 0.218 172 A C 2.315 179.920 177.584 0.036 0.000 1.181 172 A CA 2.815 54.898 52.037 0.077 0.000 0.627 172 A CB -0.721 18.330 19.000 0.086 0.000 0.818 172 A HN 0.303 8.332 8.150 -0.016 0.112 0.445 173 A N -1.338 121.479 122.820 -0.005 0.000 1.933 173 A HA -0.277 nan 4.320 nan 0.000 0.218 173 A C 1.875 179.483 177.584 0.040 0.000 1.175 173 A CA 2.709 54.753 52.037 0.012 0.000 0.628 173 A CB -0.674 18.326 19.000 0.001 0.000 0.814 173 A HN -0.134 7.907 8.150 -0.044 0.083 0.444 174 R N -5.091 115.432 120.500 0.038 0.000 2.357 174 R HA -0.227 nan 4.340 nan 0.000 0.202 174 R C 0.882 177.206 176.300 0.040 0.000 1.047 174 R CA 1.747 57.878 56.100 0.053 0.000 1.034 174 R CB -0.178 30.163 30.300 0.069 0.000 0.875 174 R HN -0.292 7.894 8.270 0.018 0.096 0.473 175 K N -4.350 116.066 120.400 0.026 0.000 2.402 175 K HA 0.127 nan 4.320 nan 0.000 0.204 175 K C -0.483 176.122 176.600 0.008 0.000 1.056 175 K CA -0.135 56.157 56.287 0.007 0.000 1.069 175 K CB 1.308 33.792 32.500 -0.026 0.000 0.888 175 K HN -0.447 7.627 8.250 0.027 0.193 0.546 176 R N -1.775 118.740 120.500 0.025 0.000 2.721 176 R HA 0.198 nan 4.340 nan 0.000 0.104 176 R C 0.284 176.609 176.300 0.041 0.000 1.052 176 R CA -0.923 55.195 56.100 0.031 0.000 0.852 176 R CB 1.609 31.931 30.300 0.036 0.000 0.799 176 R HN -0.051 8.045 8.270 0.032 0.194 0.373 177 R N -0.745 119.788 120.500 0.055 0.000 2.388 177 R HA 0.184 nan 4.340 nan 0.000 0.247 177 R C -0.256 176.098 176.300 0.090 0.000 0.931 177 R CA -0.282 55.857 56.100 0.065 0.000 1.082 177 R CB 0.300 30.640 30.300 0.066 0.000 1.135 177 R HN -0.109 8.573 8.270 0.059 -0.377 0.525 178 K N -4.817 115.637 120.400 0.090 0.000 3.088 178 K HA -0.433 nan 4.320 nan 0.000 0.273 178 K C -1.971 174.734 176.600 0.174 0.000 1.111 178 K CA 1.185 57.540 56.287 0.112 0.000 0.803 178 K CB -2.234 30.323 32.500 0.096 0.000 1.226 178 K HN -0.299 7.915 8.250 0.072 0.079 0.485 179 H N -2.222 116.881 119.070 0.054 0.000 2.658 179 H HA 0.603 nan 4.556 nan 0.000 0.337 179 H C -2.539 172.815 175.328 0.044 0.000 1.009 179 H CA -0.972 55.111 56.048 0.059 0.000 1.231 179 H CB 2.376 32.168 29.762 0.049 0.000 1.508 179 H HN -0.727 7.867 8.280 0.163 -0.216 0.517 180 V N 7.154 126.797 119.914 -0.452 0.000 2.715 180 V HA 0.634 nan 4.120 nan 0.000 0.310 180 V C -1.723 174.013 176.094 -0.597 0.000 1.054 180 V CA -1.471 60.554 62.300 -0.459 0.000 0.928 180 V CB 2.996 34.584 31.823 -0.391 0.000 1.007 180 V HN 0.694 8.622 8.190 -0.256 0.108 0.437 181 V N 4.202 123.868 119.914 -0.414 0.000 2.525 181 V HA 0.437 nan 4.120 nan 0.000 0.299 181 V C -1.773 174.200 176.094 -0.202 0.000 1.034 181 V CA -1.611 60.530 62.300 -0.264 0.000 0.863 181 V CB 2.746 34.476 31.823 -0.154 0.000 0.999 181 V HN 0.082 8.062 8.190 -0.350 0.000 0.423 182 S N 5.532 121.130 115.700 -0.170 0.000 2.480 182 S HA 0.671 nan 4.470 nan 0.000 0.286 182 S C -1.845 172.785 174.600 0.049 0.000 1.180 182 S CA -1.176 57.022 58.200 -0.003 0.000 1.075 182 S CB 1.707 64.945 63.200 0.063 0.000 0.996 182 S HN 0.764 8.818 8.310 -0.248 0.107 0.487 183 V N 6.422 126.345 119.914 0.015 0.000 2.448 183 V HA 0.641 nan 4.120 nan 0.000 0.295 183 V C -1.437 174.578 176.094 -0.132 0.000 1.025 183 V CA -1.174 61.087 62.300 -0.066 0.000 0.859 183 V CB 1.382 33.107 31.823 -0.163 0.000 0.988 183 V HN 0.252 8.457 8.190 0.025 0.000 0.431 184 D N 7.192 127.583 120.400 -0.014 0.000 3.057 184 D HA 0.310 nan 4.640 nan 0.000 0.328 184 D C -1.896 174.436 176.300 0.053 0.000 1.317 184 D CA -0.260 53.746 54.000 0.010 0.000 0.973 184 D CB 2.817 43.707 40.800 0.149 0.000 1.424 184 D HN 0.359 8.773 8.370 0.074 0.000 0.569 185 K N -1.754 118.688 120.400 0.069 0.000 3.165 185 K HA 0.345 nan 4.320 nan 0.000 0.206 185 K C 0.051 176.581 176.600 -0.117 0.000 1.123 185 K CA -1.559 54.672 56.287 -0.092 0.000 0.978 185 K CB -0.182 32.316 32.500 -0.004 0.000 0.749 185 K HN 0.257 8.582 8.250 0.124 0.000 0.454 186 A N -0.238 122.577 122.820 -0.009 0.000 2.186 186 A HA -0.271 nan 4.320 nan 0.000 0.219 186 A C -0.121 177.421 177.584 -0.070 0.000 1.159 186 A CA 2.697 54.762 52.037 0.046 0.000 0.680 186 A CB -0.584 18.523 19.000 0.178 0.000 0.787 186 A HN -0.190 8.342 8.150 0.123 -0.309 0.467 187 N N -5.772 112.715 118.700 -0.355 0.000 2.412 187 N HA -0.070 nan 4.740 nan 0.000 0.184 187 N C -0.336 175.061 175.510 -0.187 0.000 1.101 187 N CA 0.976 53.847 53.050 -0.298 0.000 0.881 187 N CB -0.047 38.089 38.487 -0.584 0.000 0.969 187 N HN -0.271 7.627 8.380 -0.686 0.070 0.459 188 V N -2.962 116.854 119.914 -0.164 0.000 3.193 188 V HA 0.135 nan 4.120 nan 0.000 0.237 188 V C -0.422 175.653 176.094 -0.033 0.000 1.447 188 V CA 1.363 63.611 62.300 -0.087 0.000 1.227 188 V CB 2.223 33.989 31.823 -0.096 0.000 1.040 188 V HN -0.267 7.649 8.190 -0.186 0.163 0.458 189 L N -1.300 119.913 121.223 -0.016 0.000 2.317 189 L HA 0.312 nan 4.340 nan 0.000 0.281 189 L C 0.399 177.310 176.870 0.069 0.000 1.024 189 L CA -0.937 53.922 54.840 0.031 0.000 0.810 189 L CB 1.704 43.794 42.059 0.053 0.000 1.240 189 L HN 0.113 8.317 8.230 -0.042 0.000 0.427 190 E N 3.667 123.911 120.200 0.073 0.000 2.085 190 E HA -0.352 nan 4.350 nan 0.000 0.194 190 E C 1.921 178.630 176.600 0.182 0.000 0.994 190 E CA 3.637 60.100 56.400 0.105 0.000 0.801 190 E CB -0.554 29.190 29.700 0.073 0.000 0.743 190 E HN 0.609 9.000 8.360 0.052 0.000 0.453 191 V N -1.949 118.074 119.914 0.182 0.000 2.594 191 V HA -0.243 nan 4.120 nan 0.000 0.253 191 V C 2.281 178.601 176.094 0.376 0.000 1.069 191 V CA 3.683 66.161 62.300 0.298 0.000 1.082 191 V CB -1.402 30.571 31.823 0.251 0.000 0.680 191 V HN 0.125 8.389 8.190 0.124 0.000 0.469 192 G N -0.739 108.215 108.800 0.256 0.000 2.404 192 G HA2 -0.284 nan 3.960 nan 0.000 0.215 192 G HA3 -0.284 nan 3.960 nan 0.000 0.215 192 G C 0.866 175.929 174.900 0.273 0.000 1.174 192 G CA 2.081 47.328 45.100 0.245 0.000 0.780 192 G HN -0.199 8.053 8.290 0.188 0.150 0.537 193 E N 2.976 123.304 120.200 0.213 0.000 2.077 193 E HA -0.385 nan 4.350 nan 0.000 0.193 193 E C 2.188 178.913 176.600 0.209 0.000 0.989 193 E CA 2.648 59.154 56.400 0.177 0.000 0.800 193 E CB -0.176 29.607 29.700 0.137 0.000 0.746 193 E HN -0.395 8.004 8.360 0.181 0.069 0.452 194 F N 1.166 121.202 119.950 0.144 0.000 2.134 194 F HA -0.334 nan 4.527 nan 0.000 0.299 194 F C 0.990 176.872 175.800 0.137 0.000 1.097 194 F CA 3.358 61.434 58.000 0.127 0.000 1.264 194 F CB 0.481 39.567 39.000 0.144 0.000 1.001 194 F HN 0.179 8.538 8.300 0.417 0.191 0.479 195 W N -0.580 120.766 121.300 0.077 0.000 2.353 195 W HA -0.517 nan 4.660 nan 0.000 0.319 195 W C 1.562 178.045 176.519 -0.060 0.000 1.207 195 W CA 4.032 61.354 57.345 -0.039 0.000 1.291 195 W CB 0.163 29.650 29.460 0.044 0.000 1.159 195 W HN 0.101 8.440 8.180 0.566 0.180 0.478 196 R N -1.217 119.458 120.500 0.292 0.000 2.113 196 R HA -0.571 nan 4.340 nan 0.000 0.244 196 R C 1.830 178.143 176.300 0.022 0.000 1.142 196 R CA 4.000 60.222 56.100 0.204 0.000 0.953 196 R CB -0.283 30.078 30.300 0.103 0.000 0.860 196 R HN 0.015 8.520 8.270 0.391 0.000 0.438 197 K N -1.917 118.439 120.400 -0.072 0.000 1.978 197 K HA -0.347 nan 4.320 nan 0.000 0.214 197 K C 2.244 178.717 176.600 -0.212 0.000 1.049 197 K CA 3.694 59.898 56.287 -0.139 0.000 0.939 197 K CB -0.155 32.243 32.500 -0.170 0.000 0.721 197 K HN -0.263 7.964 8.250 -0.034 0.002 0.441 198 T N 2.366 116.670 114.554 -0.416 0.000 2.720 198 T HA -0.290 nan 4.350 nan 0.000 0.268 198 T C 2.252 176.778 174.700 -0.290 0.000 1.037 198 T CA 4.491 66.329 62.100 -0.436 0.000 1.144 198 T CB -0.443 68.010 68.868 -0.691 0.000 0.864 198 T HN -0.340 7.562 8.240 -0.564 0.000 0.444 199 V N 1.800 121.538 119.914 -0.292 0.000 2.343 199 V HA -0.470 nan 4.120 nan 0.000 0.247 199 V C 1.837 177.979 176.094 0.079 0.000 1.051 199 V CA 4.553 66.777 62.300 -0.126 0.000 1.036 199 V CB -1.140 30.627 31.823 -0.093 0.000 0.654 199 V HN 0.437 8.413 8.190 -0.356 0.000 0.451 200 E N -1.324 118.934 120.200 0.096 0.000 2.077 200 E HA -0.459 nan 4.350 nan 0.000 0.193 200 E C 2.141 178.760 176.600 0.031 0.000 0.989 200 E CA 3.476 59.947 56.400 0.118 0.000 0.800 200 E CB -0.405 29.364 29.700 0.114 0.000 0.746 200 E HN -0.283 8.117 8.360 0.066 0.000 0.452 201 E N -0.023 120.161 120.200 -0.026 0.000 2.031 201 E HA -0.308 nan 4.350 nan 0.000 0.193 201 E C 2.553 179.124 176.600 -0.048 0.000 0.994 201 E CA 3.106 59.476 56.400 -0.051 0.000 0.800 201 E CB 0.003 29.656 29.700 -0.079 0.000 0.752 201 E HN -0.671 7.658 8.360 -0.052 0.000 0.447 202 V N -0.609 119.295 119.914 -0.017 0.000 2.324 202 V HA -0.396 nan 4.120 nan 0.000 0.250 202 V C 2.474 178.542 176.094 -0.043 0.000 1.060 202 V CA 3.883 66.205 62.300 0.038 0.000 1.042 202 V CB -0.879 31.042 31.823 0.163 0.000 0.650 202 V HN -0.150 8.021 8.190 -0.033 0.000 0.450 203 G N -2.557 106.205 108.800 -0.063 0.000 2.462 203 G HA2 -0.337 nan 3.960 nan 0.000 0.220 203 G HA3 -0.337 nan 3.960 nan 0.000 0.220 203 G C 1.455 176.185 174.900 -0.283 0.000 1.121 203 G CA 1.823 46.703 45.100 -0.366 0.000 0.758 203 G HN 0.457 8.592 8.290 0.078 0.201 0.559 204 R N 1.298 121.698 120.500 -0.166 0.000 2.091 204 R HA -0.270 nan 4.340 nan 0.000 0.238 204 R C 2.247 178.411 176.300 -0.227 0.000 1.136 204 R CA 2.609 58.619 56.100 -0.151 0.000 0.959 204 R CB -0.280 29.952 30.300 -0.112 0.000 0.856 204 R HN 0.012 8.059 8.270 -0.116 0.154 0.437 205 G N -3.923 104.675 108.800 -0.337 0.000 2.509 205 G HA2 -0.141 nan 3.960 nan 0.000 0.218 205 G HA3 -0.141 nan 3.960 nan 0.000 0.218 205 G C -0.843 173.590 174.900 -0.778 0.000 1.124 205 G CA 0.873 45.638 45.100 -0.558 0.000 0.776 205 G HN -0.342 7.759 8.290 -0.292 0.014 0.547 206 Y N -1.947 118.154 120.300 -0.331 0.000 2.495 206 Y HA 0.372 nan 4.550 nan 0.000 0.362 206 Y C -1.830 173.921 175.900 -0.248 0.000 0.956 206 Y CA -3.725 54.192 58.100 -0.305 0.000 1.127 206 Y CB -0.466 37.706 38.460 -0.481 0.000 1.173 206 Y HN -0.564 7.312 8.280 -0.374 0.179 0.639 207 P HA -0.126 nan 4.420 nan 0.000 0.225 207 P C -0.996 176.307 177.300 0.005 0.000 1.148 207 P CA 1.916 64.991 63.100 -0.042 0.000 0.779 207 P CB -0.292 31.378 31.700 -0.050 0.000 0.780 208 D N -3.787 116.630 120.400 0.028 0.000 2.340 208 D HA -0.063 nan 4.640 nan 0.000 0.220 208 D C -0.531 175.816 176.300 0.079 0.000 1.039 208 D CA -0.198 53.831 54.000 0.049 0.000 0.866 208 D CB -0.370 40.461 40.800 0.051 0.000 0.913 208 D HN 0.239 8.559 8.370 0.028 0.067 0.523 209 V N 1.125 121.097 119.914 0.096 0.000 2.384 209 V HA 0.136 nan 4.120 nan 0.000 0.287 209 V C -0.958 175.242 176.094 0.176 0.000 1.020 209 V CA -1.270 61.121 62.300 0.152 0.000 0.850 209 V CB 0.797 32.753 31.823 0.222 0.000 0.987 209 V HN -0.481 7.673 8.190 0.069 0.077 0.436 210 A N 8.377 131.318 122.820 0.201 0.000 2.476 210 A HA 0.146 nan 4.320 nan 0.000 0.275 210 A C -1.953 175.809 177.584 0.296 0.000 1.133 210 A CA 0.429 52.616 52.037 0.251 0.000 0.797 210 A CB 0.081 19.249 19.000 0.280 0.000 1.081 210 A HN 0.581 8.846 8.150 0.192 0.000 0.510 211 L N 3.381 124.730 121.223 0.210 0.000 2.375 211 L HA 0.434 nan 4.340 nan 0.000 0.268 211 L C -1.178 175.744 176.870 0.086 0.000 1.058 211 L CA -0.879 54.034 54.840 0.121 0.000 0.803 211 L CB 2.575 44.727 42.059 0.156 0.000 1.212 211 L HN -0.014 8.323 8.230 0.179 0.000 0.451 212 E N 2.790 122.947 120.200 -0.072 0.000 2.390 212 E HA 0.174 nan 4.350 nan 0.000 0.280 212 E C -2.450 174.008 176.600 -0.236 0.000 0.992 212 E CA -0.974 55.425 56.400 -0.003 0.000 0.790 212 E CB 3.356 33.184 29.700 0.213 0.000 1.248 212 E HN 0.178 8.413 8.360 -0.208 0.000 0.447 213 H N 1.654 120.763 119.070 0.064 0.000 2.572 213 H HA 0.772 nan 4.556 nan 0.000 0.359 213 H C -0.594 174.717 175.328 -0.028 0.000 1.134 213 H CA -0.873 55.197 56.048 0.036 0.000 1.187 213 H CB 2.180 31.970 29.762 0.046 0.000 1.597 213 H HN 0.239 8.626 8.280 0.179 0.000 0.524 214 Q N 0.929 120.763 119.800 0.057 0.000 2.309 214 Q HA 0.264 nan 4.340 nan 0.000 0.273 214 Q C -1.474 174.514 176.000 -0.021 0.000 1.040 214 Q CA -1.530 54.245 55.803 -0.046 0.000 0.834 214 Q CB 4.818 33.574 28.738 0.029 0.000 1.345 214 Q HN 0.687 9.014 8.270 0.095 0.000 0.414 215 Y N 0.759 121.048 120.300 -0.019 0.000 2.326 215 Y HA 0.100 nan 4.550 nan 0.000 0.333 215 Y C 0.813 176.582 175.900 -0.218 0.000 1.240 215 Y CA -1.208 56.830 58.100 -0.103 0.000 1.365 215 Y CB -0.072 38.339 38.460 -0.082 0.000 1.289 215 Y HN 0.183 8.271 8.280 -0.320 0.000 0.548 216 V N 2.412 122.201 119.914 -0.209 0.000 2.332 216 V HA -0.456 nan 4.120 nan 0.000 0.248 216 V C 0.705 176.614 176.094 -0.308 0.000 1.055 216 V CA 3.778 65.802 62.300 -0.461 0.000 1.038 216 V CB -0.242 30.866 31.823 -1.192 0.000 0.651 216 V HN 0.348 8.406 8.190 -0.220 0.000 0.450 217 D N -2.575 117.696 120.400 -0.215 0.000 2.219 217 D HA -0.258 nan 4.640 nan 0.000 0.205 217 D C 1.341 177.555 176.300 -0.143 0.000 0.970 217 D CA 3.231 57.142 54.000 -0.148 0.000 0.851 217 D CB -1.001 39.741 40.800 -0.096 0.000 0.943 217 D HN 0.268 8.521 8.370 -0.196 0.000 0.488 218 A N -1.154 121.591 122.820 -0.125 0.000 2.067 218 A HA -0.091 nan 4.320 nan 0.000 0.217 218 A C 1.764 179.050 177.584 -0.497 0.000 1.156 218 A CA 2.255 54.146 52.037 -0.242 0.000 0.683 218 A CB -0.484 18.450 19.000 -0.111 0.000 0.808 218 A HN -0.759 7.239 8.150 -0.051 0.121 0.455 219 M N -0.523 118.908 119.600 -0.282 0.000 2.334 219 M HA -0.160 nan 4.480 nan 0.000 0.266 219 M C 1.243 177.419 176.300 -0.207 0.000 1.082 219 M CA 1.019 56.181 55.300 -0.231 0.000 1.141 219 M CB -0.150 32.325 32.600 -0.209 0.000 1.380 219 M HN -0.117 7.913 8.290 -0.205 0.138 0.440 220 A N -1.290 121.413 122.820 -0.196 0.000 2.121 220 A HA -0.170 nan 4.320 nan 0.000 0.218 220 A C 1.514 179.037 177.584 -0.102 0.000 1.154 220 A CA 2.671 54.629 52.037 -0.132 0.000 0.679 220 A CB -0.903 18.026 19.000 -0.119 0.000 0.795 220 A HN 0.024 8.048 8.150 -0.211 0.000 0.458 221 M N -3.417 116.083 119.600 -0.166 0.000 2.299 221 M HA -0.147 nan 4.480 nan 0.000 0.264 221 M C 2.458 178.761 176.300 0.004 0.000 1.095 221 M CA 3.276 58.509 55.300 -0.113 0.000 1.165 221 M CB 0.408 32.904 32.600 -0.174 0.000 1.349 221 M HN -0.586 7.401 8.290 -0.258 0.148 0.446 222 H N -0.136 118.988 119.070 0.089 0.000 2.387 222 H HA -0.243 nan 4.556 nan 0.000 0.299 222 H C 2.525 177.991 175.328 0.231 0.000 1.099 222 H CA 2.475 58.639 56.048 0.194 0.000 1.315 222 H CB -0.596 29.399 29.762 0.388 0.000 1.380 222 H HN -0.657 7.368 8.280 -0.426 0.000 0.513 223 L N -2.495 118.883 121.223 0.257 0.000 2.191 223 L HA -0.202 nan 4.340 nan 0.000 0.212 223 L C 1.325 178.269 176.870 0.124 0.000 1.103 223 L CA 2.759 57.704 54.840 0.175 0.000 0.769 223 L CB 0.180 42.261 42.059 0.037 0.000 0.908 223 L HN -0.428 7.889 8.230 0.145 0.000 0.438 224 V N -8.621 111.351 119.914 0.095 0.000 3.121 224 V HA 0.343 nan 4.120 nan 0.000 0.344 224 V C -0.367 175.767 176.094 0.068 0.000 1.390 224 V CA -1.441 60.897 62.300 0.064 0.000 1.177 224 V CB -0.208 31.636 31.823 0.034 0.000 1.163 224 V HN -0.566 7.546 8.190 0.093 0.134 0.484 225 R N -0.285 120.275 120.500 0.099 0.000 2.612 225 R HA 0.199 nan 4.340 nan 0.000 0.260 225 R C -0.657 175.684 176.300 0.069 0.000 0.943 225 R CA 0.496 56.646 56.100 0.084 0.000 1.036 225 R CB 2.832 33.196 30.300 0.108 0.000 1.520 225 R HN -0.212 7.958 8.270 0.139 0.183 0.563 226 S N -2.835 112.918 115.700 0.090 0.000 2.539 226 S HA 0.405 nan 4.470 nan 0.000 0.176 226 S C -1.653 172.971 174.600 0.039 0.000 0.829 226 S CA -0.829 57.383 58.200 0.021 0.000 0.990 226 S CB 0.070 63.237 63.200 -0.055 0.000 1.717 226 S HN 0.157 8.553 8.310 0.145 0.000 0.519 227 P HA -0.183 nan 4.420 nan 0.000 0.218 227 P C 0.705 178.078 177.300 0.122 0.000 1.148 227 P CA 2.364 65.599 63.100 0.225 0.000 0.822 227 P CB -0.249 31.543 31.700 0.154 0.000 0.784 228 A N -2.082 120.746 122.820 0.015 0.000 2.084 228 A HA -0.281 nan 4.320 nan 0.000 0.221 228 A C 1.410 178.936 177.584 -0.096 0.000 1.161 228 A CA 2.511 54.532 52.037 -0.026 0.000 0.653 228 A CB -0.686 18.293 19.000 -0.035 0.000 0.802 228 A HN 0.333 8.468 8.150 0.014 0.023 0.457 229 R N -3.275 117.073 120.500 -0.254 0.000 2.275 229 R HA -0.107 nan 4.340 nan 0.000 0.199 229 R C 0.733 176.792 176.300 -0.402 0.000 0.989 229 R CA 1.110 56.970 56.100 -0.400 0.000 1.016 229 R CB 0.076 30.026 30.300 -0.582 0.000 0.918 229 R HN -0.639 7.410 8.270 -0.284 0.051 0.473 230 F N -0.546 119.428 119.950 0.039 0.000 2.380 230 F HA 0.138 nan 4.527 nan 0.000 0.319 230 F C -0.640 175.206 175.800 0.076 0.000 1.113 230 F CA -0.249 57.803 58.000 0.087 0.000 1.056 230 F CB 1.241 40.272 39.000 0.051 0.000 1.289 230 F HN -0.360 7.838 8.300 -0.077 0.056 0.515 231 D N -1.107 119.483 120.400 0.317 0.000 3.127 231 D HA 0.258 nan 4.640 nan 0.000 0.177 231 D C -0.960 175.384 176.300 0.074 0.000 1.288 231 D CA -0.267 53.828 54.000 0.158 0.000 1.529 231 D CB 2.050 42.948 40.800 0.164 0.000 1.196 231 D HN -0.083 8.521 8.370 0.390 0.000 0.174 232 V N -0.003 119.909 119.914 -0.003 0.000 2.607 232 V HA 0.439 nan 4.120 nan 0.000 0.289 232 V C -0.697 175.316 176.094 -0.136 0.000 1.053 232 V CA 0.272 62.528 62.300 -0.073 0.000 0.996 232 V CB 0.819 32.573 31.823 -0.114 0.000 0.995 232 V HN -0.272 7.910 8.190 -0.015 0.000 0.476 233 V N 6.351 126.183 119.914 -0.138 0.000 2.398 233 V HA 0.405 nan 4.120 nan 0.000 0.282 233 V C -1.574 174.440 176.094 -0.133 0.000 1.014 233 V CA -0.751 61.442 62.300 -0.178 0.000 0.838 233 V CB 1.035 32.727 31.823 -0.218 0.000 1.018 233 V HN 0.371 8.497 8.190 -0.108 0.000 0.432 234 V N 9.820 129.661 119.914 -0.121 0.000 2.481 234 V HA 0.780 nan 4.120 nan 0.000 0.286 234 V C -2.527 173.597 176.094 0.049 0.000 1.042 234 V CA -1.821 60.462 62.300 -0.027 0.000 0.928 234 V CB 2.400 34.196 31.823 -0.045 0.000 0.986 234 V HN 0.343 8.438 8.190 -0.158 0.000 0.462 235 T N 8.554 123.133 114.554 0.041 0.000 2.792 235 T HA 0.590 nan 4.350 nan 0.000 0.303 235 T C -1.127 173.387 174.700 -0.310 0.000 1.310 235 T CA -1.090 60.906 62.100 -0.174 0.000 1.007 235 T CB 3.704 72.480 68.868 -0.154 0.000 1.335 235 T HN 0.022 8.297 8.240 0.059 0.000 0.504 236 G N 0.128 108.464 108.800 -0.773 0.000 2.683 236 G HA2 0.049 nan 3.960 nan 0.000 0.260 236 G HA3 0.049 nan 3.960 nan 0.000 0.260 236 G C -0.490 174.347 174.900 -0.103 0.000 1.238 236 G CA 0.094 44.898 45.100 -0.494 0.000 0.934 236 G HN 0.177 7.926 8.290 -0.900 0.000 0.534 237 N N 1.868 120.587 118.700 0.031 0.000 2.000 237 N HA -0.341 nan 4.740 nan 0.000 0.198 237 N C 2.189 177.569 175.510 -0.218 0.000 1.057 237 N CA 3.052 56.089 53.050 -0.022 0.000 0.858 237 N CB -0.131 38.376 38.487 0.033 0.000 1.057 237 N HN 0.053 8.576 8.380 0.239 0.000 0.423 238 I N -1.152 119.033 120.570 -0.643 0.000 2.208 238 I HA -0.389 nan 4.170 nan 0.000 0.245 238 I C 1.220 177.186 176.117 -0.252 0.000 1.097 238 I CA 3.470 64.330 61.300 -0.735 0.000 1.363 238 I CB -0.033 37.342 38.000 -1.042 0.000 1.051 238 I HN 0.269 8.042 8.210 -0.729 0.000 0.413 239 F N -2.320 117.502 119.950 -0.213 0.000 2.293 239 F HA -0.172 nan 4.527 nan 0.000 0.300 239 F C 1.802 177.527 175.800 -0.124 0.000 1.086 239 F CA 1.729 59.632 58.000 -0.162 0.000 1.375 239 F CB -1.495 37.386 39.000 -0.200 0.000 1.045 239 F HN -0.266 7.744 8.300 -0.483 0.000 0.516 240 G N -0.291 108.546 108.800 0.062 0.000 2.422 240 G HA2 -0.402 nan 3.960 nan 0.000 0.218 240 G HA3 -0.402 nan 3.960 nan 0.000 0.218 240 G C 0.717 175.646 174.900 0.048 0.000 1.140 240 G CA 1.928 47.048 45.100 0.035 0.000 0.775 240 G HN 0.205 8.370 8.290 0.003 0.126 0.545 241 D N 2.630 123.074 120.400 0.073 0.000 2.081 241 D HA -0.206 nan 4.640 nan 0.000 0.194 241 D C 2.264 178.603 176.300 0.066 0.000 0.986 241 D CA 3.249 57.304 54.000 0.093 0.000 0.837 241 D CB -0.151 40.750 40.800 0.167 0.000 0.985 241 D HN -0.511 7.780 8.370 0.058 0.113 0.448 242 I N -0.269 120.348 120.570 0.079 0.000 2.091 242 I HA -0.618 nan 4.170 nan 0.000 0.240 242 I C 2.075 178.206 176.117 0.022 0.000 1.046 242 I CA 4.161 65.497 61.300 0.060 0.000 1.306 242 I CB -0.033 38.023 38.000 0.093 0.000 1.018 242 I HN -0.499 7.769 8.210 0.098 0.000 0.404 243 L N -2.941 118.286 121.223 0.008 0.000 2.191 243 L HA -0.419 nan 4.340 nan 0.000 0.212 243 L C 2.557 179.411 176.870 -0.026 0.000 1.103 243 L CA 2.936 57.756 54.840 -0.033 0.000 0.769 243 L CB -0.832 41.183 42.059 -0.073 0.000 0.908 243 L HN 0.143 8.392 8.230 0.032 0.000 0.438 244 S N 0.297 115.993 115.700 -0.008 0.000 2.387 244 S HA -0.281 nan 4.470 nan 0.000 0.226 244 S C 1.931 176.529 174.600 -0.004 0.000 1.026 244 S CA 4.278 62.472 58.200 -0.009 0.000 0.972 244 S CB -0.283 62.918 63.200 0.001 0.000 0.814 244 S HN -0.147 8.051 8.310 0.008 0.117 0.477 245 D N 1.858 122.261 120.400 0.005 0.000 2.162 245 D HA -0.135 nan 4.640 nan 0.000 0.203 245 D C 2.046 178.348 176.300 0.003 0.000 0.967 245 D CA 2.888 56.892 54.000 0.007 0.000 0.840 245 D CB -0.044 40.764 40.800 0.013 0.000 0.972 245 D HN -0.401 7.976 8.370 0.012 0.000 0.482 246 L N -0.600 120.621 121.223 -0.002 0.000 2.141 246 L HA -0.202 nan 4.340 nan 0.000 0.209 246 L C 0.708 177.575 176.870 -0.005 0.000 1.094 246 L CA 2.649 57.485 54.840 -0.006 0.000 0.763 246 L CB -0.283 41.766 42.059 -0.017 0.000 0.908 246 L HN -0.102 8.126 8.230 -0.002 0.000 0.437 247 A N -4.110 118.703 122.820 -0.011 0.000 2.016 247 A HA -0.059 nan 4.320 nan 0.000 0.217 247 A C 2.251 179.832 177.584 -0.004 0.000 1.162 247 A CA 2.323 54.354 52.037 -0.009 0.000 0.662 247 A CB -0.159 18.828 19.000 -0.022 0.000 0.812 247 A HN -0.152 7.892 8.150 -0.016 0.095 0.450 248 S N -0.874 114.824 115.700 -0.003 0.000 2.406 248 S HA -0.210 nan 4.470 nan 0.000 0.228 248 S C 1.859 176.464 174.600 0.007 0.000 1.020 248 S CA 2.821 61.022 58.200 0.002 0.000 0.965 248 S CB 0.301 63.504 63.200 0.005 0.000 0.798 248 S HN -0.442 7.731 8.310 -0.003 0.136 0.488 249 V N -3.347 116.572 119.914 0.008 0.000 3.141 249 V HA -0.027 nan 4.120 nan 0.000 0.265 249 V C 0.758 176.859 176.094 0.012 0.000 1.126 249 V CA 1.326 63.633 62.300 0.011 0.000 1.141 249 V CB -1.142 30.688 31.823 0.011 0.000 0.743 249 V HN -0.618 7.576 8.190 0.006 0.000 0.492 250 L N -0.575 120.654 121.223 0.010 0.000 1.994 250 L HA 0.025 nan 4.340 nan 0.000 0.208 250 L C 0.092 176.967 176.870 0.009 0.000 1.071 250 L CA 3.658 58.505 54.840 0.011 0.000 0.745 250 L CB -2.998 39.068 42.059 0.012 0.000 0.892 250 L HN -0.792 7.278 8.230 0.007 0.165 0.431 251 P HA -0.184 nan 4.420 nan 0.000 0.216 251 P C 0.034 177.350 177.300 0.028 0.000 1.153 251 P CA 1.992 65.097 63.100 0.008 0.000 0.858 251 P CB 0.032 31.733 31.700 0.002 0.000 0.789 252 G N -4.912 103.903 108.800 0.026 0.000 2.154 252 G HA2 -0.256 nan 3.960 nan 0.000 0.186 252 G HA3 -0.256 nan 3.960 nan 0.000 0.186 252 G C -1.114 173.804 174.900 0.031 0.000 1.000 252 G CA -0.049 45.068 45.100 0.028 0.000 0.664 252 G HN -0.164 8.139 8.290 0.021 0.000 0.513 253 S N -2.016 113.705 115.700 0.035 0.000 2.615 253 S HA 0.266 nan 4.470 nan 0.000 0.269 253 S C -1.367 173.260 174.600 0.044 0.000 1.161 253 S CA -1.048 57.174 58.200 0.037 0.000 0.817 253 S CB 0.932 64.157 63.200 0.041 0.000 1.131 253 S HN -0.679 7.652 8.310 0.035 0.000 0.467 254 L N 1.841 123.094 121.223 0.050 0.000 2.701 254 L HA 0.345 nan 4.340 nan 0.000 0.238 254 L C 0.645 177.581 176.870 0.111 0.000 1.106 254 L CA 0.227 55.108 54.840 0.069 0.000 0.898 254 L CB 1.262 43.361 42.059 0.068 0.000 1.188 254 L HN 0.304 8.560 8.230 0.043 0.000 0.508 255 G N -1.224 107.633 108.800 0.096 0.000 2.985 255 G HA2 -0.047 nan 3.960 nan 0.000 0.209 255 G HA3 -0.047 nan 3.960 nan 0.000 0.209 255 G C -0.606 174.369 174.900 0.125 0.000 1.165 255 G CA 1.254 46.431 45.100 0.129 0.000 0.776 255 G HN -0.182 8.099 8.290 0.062 0.046 0.541 256 L N -4.240 117.051 121.223 0.113 0.000 2.959 256 L HA 0.284 nan 4.340 nan 0.000 0.259 256 L C -1.058 175.891 176.870 0.131 0.000 1.185 256 L CA -1.079 53.848 54.840 0.146 0.000 0.998 256 L CB 0.042 42.216 42.059 0.191 0.000 1.337 256 L HN -0.571 7.654 8.230 0.098 0.063 0.555 257 L N 1.449 122.724 121.223 0.087 0.000 2.264 257 L HA 0.539 nan 4.340 nan 0.000 0.287 257 L C -1.808 175.078 176.870 0.025 0.000 1.039 257 L CA -2.760 52.110 54.840 0.049 0.000 0.829 257 L CB 0.607 42.683 42.059 0.028 0.000 1.211 257 L HN -1.009 7.218 8.230 0.091 0.057 0.427 258 P HA 0.479 nan 4.420 nan 0.000 0.302 258 P C -1.528 175.778 177.300 0.010 0.000 1.307 258 P CA -1.542 61.582 63.100 0.039 0.000 0.754 258 P CB 1.223 32.979 31.700 0.094 0.000 1.298 259 S N -3.262 112.444 115.700 0.010 0.000 2.558 259 S HA 0.305 nan 4.470 nan 0.000 0.277 259 S C -2.476 172.062 174.600 -0.103 0.000 1.143 259 S CA -0.264 57.907 58.200 -0.049 0.000 0.865 259 S CB 1.246 64.403 63.200 -0.072 0.000 1.102 259 S HN -0.436 7.905 8.310 0.052 0.000 0.454 260 A N 2.361 125.044 122.820 -0.229 0.000 2.572 260 A HA 0.799 nan 4.320 nan 0.000 0.295 260 A C -2.521 174.779 177.584 -0.474 0.000 1.072 260 A CA -0.543 51.188 52.037 -0.510 0.000 0.691 260 A CB 3.998 22.575 19.000 -0.705 0.000 1.291 260 A HN 0.620 8.655 8.150 -0.192 0.000 0.404 261 S N -0.681 114.674 115.700 -0.576 0.000 2.647 261 S HA 0.736 nan 4.470 nan 0.000 0.300 261 S C -1.813 172.483 174.600 -0.506 0.000 1.129 261 S CA -0.597 57.340 58.200 -0.439 0.000 1.029 261 S CB 1.938 64.943 63.200 -0.326 0.000 1.007 261 S HN 0.446 8.300 8.310 -0.760 0.000 0.484 262 L N 3.155 124.081 121.223 -0.495 0.000 2.313 262 L HA 0.616 nan 4.340 nan 0.000 0.268 262 L C -1.320 175.136 176.870 -0.690 0.000 1.010 262 L CA -1.300 53.244 54.840 -0.494 0.000 0.814 262 L CB 2.565 44.377 42.059 -0.412 0.000 1.304 262 L HN -0.003 7.949 8.230 -0.464 0.000 0.441 263 G N -2.156 106.279 108.800 -0.609 0.000 2.335 263 G HA2 0.026 nan 3.960 nan 0.000 0.291 263 G HA3 0.026 nan 3.960 nan 0.000 0.291 263 G C -1.019 173.756 174.900 -0.209 0.000 1.261 263 G CA 0.623 45.260 45.100 -0.771 0.000 0.871 263 G HN -0.515 7.539 8.290 -0.393 0.000 0.491 264 R N 1.066 121.580 120.500 0.022 0.000 2.073 264 R HA -0.128 nan 4.340 nan 0.000 0.234 264 R C 1.002 177.304 176.300 0.004 0.000 1.134 264 R CA 1.580 57.725 56.100 0.075 0.000 0.952 264 R CB 0.575 30.947 30.300 0.119 0.000 0.850 264 R HN -0.118 8.211 8.270 0.098 0.000 0.433 265 G N -2.949 105.835 108.800 -0.026 0.000 2.624 265 G HA2 0.107 nan 3.960 nan 0.000 0.217 265 G HA3 0.107 nan 3.960 nan 0.000 0.217 265 G C -1.028 173.837 174.900 -0.058 0.000 1.506 265 G CA -0.630 44.450 45.100 -0.033 0.000 1.072 265 G HN -0.241 8.028 8.290 -0.035 0.000 0.568 266 T N 2.667 117.188 114.554 -0.055 0.000 2.814 266 T HA 0.199 nan 4.350 nan 0.000 0.297 266 T C -1.157 173.484 174.700 -0.098 0.000 0.956 266 T CA -1.048 61.019 62.100 -0.055 0.000 1.123 266 T CB -0.429 68.420 68.868 -0.031 0.000 0.902 266 T HN -0.241 8.378 8.240 -0.044 -0.405 0.528 267 P HA 0.223 nan 4.420 nan 0.000 0.270 267 P C -1.993 175.198 177.300 -0.181 0.000 1.223 267 P CA -0.284 62.700 63.100 -0.193 0.000 0.785 267 P CB 0.738 32.382 31.700 -0.093 0.000 0.923 268 V N -0.543 119.130 119.914 -0.401 0.000 2.531 268 V HA 0.598 nan 4.120 nan 0.000 0.301 268 V C -1.391 174.416 176.094 -0.479 0.000 1.034 268 V CA -0.379 61.752 62.300 -0.280 0.000 0.865 268 V CB 2.764 34.431 31.823 -0.260 0.000 0.995 268 V HN 0.206 8.056 8.190 -0.567 0.000 0.424 269 F N 6.367 126.260 119.950 -0.094 0.000 2.493 269 F HA 0.744 nan 4.527 nan 0.000 0.329 269 F C -1.876 173.884 175.800 -0.066 0.000 1.126 269 F CA -1.647 56.312 58.000 -0.069 0.000 0.937 269 F CB 2.887 41.870 39.000 -0.028 0.000 1.146 269 F HN 0.662 9.114 8.300 0.254 0.000 0.442 270 E N 0.755 120.985 120.200 0.049 0.000 2.392 270 E HA 0.489 nan 4.350 nan 0.000 0.279 270 E C -2.398 174.167 176.600 -0.059 0.000 0.964 270 E CA -2.994 53.402 56.400 -0.008 0.000 0.777 270 E CB 2.564 32.233 29.700 -0.052 0.000 1.249 270 E HN 0.516 8.883 8.360 0.012 0.000 0.449 271 P HA 0.076 nan 4.420 nan 0.000 0.274 271 P C -0.523 176.592 177.300 -0.308 0.000 1.231 271 P CA -0.457 62.480 63.100 -0.272 0.000 0.790 271 P CB 0.766 32.132 31.700 -0.557 0.000 0.951 272 V N -1.040 118.742 119.914 -0.220 0.000 2.488 272 V HA -0.170 nan 4.120 nan 0.000 0.246 272 V C 1.262 177.301 176.094 -0.092 0.000 1.046 272 V CA 1.885 64.113 62.300 -0.121 0.000 1.053 272 V CB -0.272 31.524 31.823 -0.045 0.000 0.679 272 V HN 0.459 8.550 8.190 -0.165 0.000 0.458 273 H N 0.398 119.480 119.070 0.021 0.000 3.058 273 H HA -0.145 nan 4.556 nan 0.000 0.347 273 H C 0.494 175.836 175.328 0.022 0.000 1.087 273 H CA -0.808 55.252 56.048 0.020 0.000 1.375 273 H CB -0.335 29.438 29.762 0.018 0.000 1.312 273 H HN -0.207 7.953 8.280 -0.200 0.000 0.607 274 G N -0.888 108.065 108.800 0.255 0.000 2.525 274 G HA2 -0.045 nan 3.960 nan 0.000 0.276 274 G HA3 -0.045 nan 3.960 nan 0.000 0.276 274 G C -0.472 174.552 174.900 0.207 0.000 1.388 274 G CA -0.921 44.284 45.100 0.174 0.000 1.050 274 G HN 0.238 8.648 8.290 0.201 0.000 0.520 275 S N -1.371 114.405 115.700 0.128 0.000 2.558 275 S HA -0.166 nan 4.470 nan 0.000 0.217 275 S C 0.722 175.359 174.600 0.062 0.000 0.975 275 S CA 0.420 58.687 58.200 0.111 0.000 0.912 275 S CB 0.007 63.276 63.200 0.114 0.000 0.776 275 S HN 0.292 8.666 8.310 0.107 0.000 0.526 276 A N 1.694 124.537 122.820 0.037 0.000 2.253 276 A HA -0.235 nan 4.320 nan 0.000 0.278 276 A C -0.803 176.794 177.584 0.023 0.000 1.381 276 A CA -0.051 51.990 52.037 0.008 0.000 0.771 276 A CB -1.880 17.091 19.000 -0.047 0.000 1.092 276 A HN 0.284 8.405 8.150 0.050 0.060 0.360 277 P HA -0.199 nan 4.420 nan 0.000 0.219 277 P C 0.501 177.823 177.300 0.037 0.000 1.146 277 P CA 1.900 65.037 63.100 0.063 0.000 0.808 277 P CB -0.679 31.074 31.700 0.089 0.000 0.779 278 D N -2.589 117.824 120.400 0.021 0.000 2.363 278 D HA -0.150 nan 4.640 nan 0.000 0.220 278 D C 0.388 176.691 176.300 0.006 0.000 0.994 278 D CA 2.027 56.033 54.000 0.010 0.000 0.890 278 D CB -1.024 39.779 40.800 0.005 0.000 0.906 278 D HN 0.510 8.852 8.370 0.021 0.041 0.530 279 I N -2.349 118.223 120.570 0.003 0.000 4.240 279 I HA 0.207 nan 4.170 nan 0.000 0.331 279 I C -2.121 173.997 176.117 0.002 0.000 1.381 279 I CA -1.643 59.654 61.300 -0.004 0.000 1.136 279 I CB 1.353 39.341 38.000 -0.021 0.000 1.137 279 I HN -0.437 7.710 8.210 0.006 0.067 0.411 280 A N 0.444 123.274 122.820 0.015 0.000 2.484 280 A HA -0.079 nan 4.320 nan 0.000 0.268 280 A C -0.042 177.560 177.584 0.030 0.000 1.114 280 A CA 1.358 53.411 52.037 0.028 0.000 0.780 280 A CB -0.889 18.141 19.000 0.050 0.000 1.061 280 A HN -0.599 7.383 8.150 0.020 0.180 0.505 281 G N 2.804 111.621 108.800 0.028 0.000 2.254 281 G HA2 -0.357 nan 3.960 nan 0.000 0.225 281 G HA3 -0.357 nan 3.960 nan 0.000 0.225 281 G C 0.434 175.347 174.900 0.022 0.000 1.003 281 G CA 0.123 45.240 45.100 0.029 0.000 0.622 281 G HN 0.147 8.898 8.290 0.025 -0.446 0.507 282 K N 1.800 122.210 120.400 0.015 0.000 2.569 282 K HA -0.053 nan 4.320 nan 0.000 0.193 282 K C 0.196 176.803 176.600 0.011 0.000 1.026 282 K CA -0.107 56.187 56.287 0.011 0.000 1.093 282 K CB -0.063 32.441 32.500 0.006 0.000 0.849 282 K HN -0.411 7.769 8.250 0.014 0.078 0.509 283 G N -0.498 108.311 108.800 0.014 0.000 2.550 283 G HA2 -0.327 nan 3.960 nan 0.000 0.277 283 G HA3 -0.327 nan 3.960 nan 0.000 0.277 283 G C 0.393 175.295 174.900 0.004 0.000 1.190 283 G CA 0.230 45.339 45.100 0.016 0.000 0.971 283 G HN -0.710 7.574 8.290 0.017 0.017 0.559 284 I N -4.224 116.348 120.570 0.004 0.000 3.239 284 I HA -0.486 nan 4.170 nan 0.000 0.249 284 I C -1.296 174.798 176.117 -0.040 0.000 0.576 284 I CA 1.051 62.343 61.300 -0.014 0.000 1.426 284 I CB -1.268 36.723 38.000 -0.015 0.000 1.085 284 I HN 0.103 8.321 8.210 0.013 0.000 0.384 285 A N -0.157 122.640 122.820 -0.038 0.000 2.409 285 A HA 0.008 nan 4.320 nan 0.000 0.262 285 A C -0.715 176.818 177.584 -0.085 0.000 1.113 285 A CA -0.745 51.248 52.037 -0.072 0.000 0.790 285 A CB 0.655 19.617 19.000 -0.062 0.000 1.046 285 A HN -0.487 7.555 8.150 -0.017 0.099 0.496 286 N N 3.583 122.203 118.700 -0.135 0.000 2.431 286 N HA 0.061 nan 4.740 nan 0.000 0.265 286 N C -0.498 174.966 175.510 -0.076 0.000 1.184 286 N CA -2.554 50.389 53.050 -0.179 0.000 0.943 286 N CB 0.798 39.170 38.487 -0.192 0.000 1.080 286 N HN 0.451 8.742 8.380 -0.148 0.000 0.477 287 P HA 0.170 nan 4.420 nan 0.000 0.255 287 P C 0.203 177.591 177.300 0.147 0.000 1.248 287 P CA 0.670 63.835 63.100 0.108 0.000 0.807 287 P CB 0.342 32.145 31.700 0.172 0.000 1.150 288 T N 2.735 117.344 114.554 0.091 0.000 2.653 288 T HA -0.329 nan 4.350 nan 0.000 0.268 288 T C 1.768 176.561 174.700 0.154 0.000 1.035 288 T CA 5.042 67.231 62.100 0.149 0.000 1.154 288 T CB -0.648 68.261 68.868 0.069 0.000 0.862 288 T HN 0.180 8.325 8.240 -0.065 0.056 0.441 289 A N -0.190 122.720 122.820 0.150 0.000 1.902 289 A HA -0.251 nan 4.320 nan 0.000 0.217 289 A C 1.622 179.262 177.584 0.093 0.000 1.181 289 A CA 2.989 55.098 52.037 0.120 0.000 0.623 289 A CB -0.978 18.079 19.000 0.095 0.000 0.818 289 A HN -0.267 7.977 8.150 0.157 0.000 0.443 290 A N -0.641 122.248 122.820 0.116 0.000 1.873 290 A HA -0.262 nan 4.320 nan 0.000 0.215 290 A C 2.139 179.774 177.584 0.085 0.000 1.186 290 A CA 2.757 54.849 52.037 0.092 0.000 0.616 290 A CB -0.759 18.309 19.000 0.113 0.000 0.823 290 A HN -0.578 7.669 8.150 0.161 0.000 0.442 291 I N -1.366 119.264 120.570 0.101 0.000 2.208 291 I HA -0.597 nan 4.170 nan 0.000 0.245 291 I C 2.081 178.246 176.117 0.080 0.000 1.097 291 I CA 4.333 65.682 61.300 0.082 0.000 1.363 291 I CB -0.176 37.888 38.000 0.106 0.000 1.051 291 I HN 0.093 8.378 8.210 0.125 0.000 0.413 292 L N -1.480 119.810 121.223 0.112 0.000 2.093 292 L HA -0.439 nan 4.340 nan 0.000 0.208 292 L C 2.388 179.327 176.870 0.114 0.000 1.085 292 L CA 3.465 58.382 54.840 0.128 0.000 0.755 292 L CB -0.681 41.482 42.059 0.173 0.000 0.904 292 L HN 0.221 8.527 8.230 0.127 0.000 0.435 293 S N -0.229 115.536 115.700 0.109 0.000 2.399 293 S HA -0.339 nan 4.470 nan 0.000 0.231 293 S C 2.116 176.763 174.600 0.078 0.000 1.022 293 S CA 3.905 62.191 58.200 0.143 0.000 0.983 293 S CB -0.380 62.898 63.200 0.130 0.000 0.803 293 S HN 0.150 8.327 8.310 0.099 0.192 0.480 294 A N 0.628 123.462 122.820 0.023 0.000 1.898 294 A HA -0.198 nan 4.320 nan 0.000 0.216 294 A C 1.530 179.072 177.584 -0.071 0.000 1.181 294 A CA 2.931 54.938 52.037 -0.051 0.000 0.620 294 A CB -0.899 18.084 19.000 -0.029 0.000 0.819 294 A HN 0.102 8.171 8.150 0.047 0.109 0.442 295 A N -0.940 121.876 122.820 -0.007 0.000 1.902 295 A HA -0.342 nan 4.320 nan 0.000 0.217 295 A C 2.070 179.650 177.584 -0.007 0.000 1.181 295 A CA 3.093 55.133 52.037 0.004 0.000 0.623 295 A CB -0.874 18.156 19.000 0.051 0.000 0.818 295 A HN -0.033 8.044 8.150 0.027 0.088 0.443 296 M N -1.751 117.879 119.600 0.050 0.000 2.149 296 M HA -0.451 nan 4.480 nan 0.000 0.261 296 M C 2.197 178.450 176.300 -0.078 0.000 1.064 296 M CA 4.116 59.526 55.300 0.184 0.000 1.102 296 M CB -0.009 32.847 32.600 0.426 0.000 1.369 296 M HN 0.233 8.392 8.290 0.078 0.178 0.408 297 M N 0.552 119.742 119.600 -0.684 0.000 2.117 297 M HA -0.371 nan 4.480 nan 0.000 0.262 297 M C 1.757 177.817 176.300 -0.401 0.000 1.065 297 M CA 4.015 58.493 55.300 -1.370 0.000 1.114 297 M CB -0.094 31.904 32.600 -1.004 0.000 1.361 297 M HN -0.307 7.613 8.290 -0.427 0.114 0.408 298 L N -2.489 118.662 121.223 -0.121 0.000 2.017 298 L HA -0.502 nan 4.340 nan 0.000 0.208 298 L C 2.074 178.960 176.870 0.027 0.000 1.073 298 L CA 3.026 57.905 54.840 0.065 0.000 0.745 298 L CB -0.683 41.378 42.059 0.003 0.000 0.894 298 L HN -0.169 7.964 8.230 -0.161 0.000 0.432 299 E N -1.137 119.023 120.200 -0.065 0.000 2.031 299 E HA -0.412 nan 4.350 nan 0.000 0.193 299 E C 2.511 178.990 176.600 -0.202 0.000 0.994 299 E CA 3.113 59.421 56.400 -0.153 0.000 0.800 299 E CB 0.075 29.621 29.700 -0.255 0.000 0.752 299 E HN -0.255 8.061 8.360 -0.072 0.000 0.447 300 H N -1.226 117.865 119.070 0.034 0.000 2.275 300 H HA -0.101 nan 4.556 nan 0.000 0.315 300 H C 2.713 178.026 175.328 -0.024 0.000 1.058 300 H CA 2.928 59.023 56.048 0.079 0.000 1.387 300 H CB 0.050 29.978 29.762 0.278 0.000 1.435 300 H HN 0.025 8.293 8.280 -0.020 0.000 0.530 301 A N -0.620 122.217 122.820 0.027 0.000 1.927 301 A HA -0.255 nan 4.320 nan 0.000 0.220 301 A C 1.057 178.227 177.584 -0.690 0.000 1.185 301 A CA 2.618 54.403 52.037 -0.419 0.000 0.639 301 A CB -0.396 18.143 19.000 -0.768 0.000 0.820 301 A HN -0.128 8.113 8.150 0.151 0.000 0.451 302 F N -5.349 114.606 119.950 0.008 0.000 2.682 302 F HA 0.251 nan 4.527 nan 0.000 0.308 302 F C 0.241 176.037 175.800 -0.008 0.000 1.093 302 F CA -0.678 57.320 58.000 -0.004 0.000 1.244 302 F CB 0.236 39.218 39.000 -0.029 0.000 1.052 302 F HN -0.473 7.690 8.300 -0.211 0.010 0.573 303 G N -0.344 108.502 108.800 0.077 0.000 2.233 303 G HA2 -0.421 nan 3.960 nan 0.000 0.270 303 G HA3 -0.421 nan 3.960 nan 0.000 0.270 303 G C 0.273 175.196 174.900 0.038 0.000 1.011 303 G CA 0.927 46.049 45.100 0.037 0.000 0.762 303 G HN -0.467 7.715 8.290 0.025 0.123 0.511 304 L N -0.037 121.219 121.223 0.054 0.000 2.855 304 L HA -0.046 nan 4.340 nan 0.000 0.245 304 L C 0.501 177.371 176.870 -0.000 0.000 1.276 304 L CA -1.138 53.720 54.840 0.030 0.000 1.118 304 L CB -1.744 40.335 42.059 0.034 0.000 1.444 304 L HN 0.178 8.336 8.230 0.092 0.128 0.440 305 V N -0.231 119.671 119.914 -0.020 0.000 2.277 305 V HA -0.659 nan 4.120 nan 0.000 0.261 305 V C 1.890 177.975 176.094 -0.016 0.000 1.091 305 V CA 3.814 66.093 62.300 -0.035 0.000 1.090 305 V CB -1.072 30.731 31.823 -0.033 0.000 0.704 305 V HN -0.386 7.669 8.190 -0.019 0.124 0.455 306 E N -1.534 118.663 120.200 -0.006 0.000 2.070 306 E HA -0.407 nan 4.350 nan 0.000 0.197 306 E C 2.378 178.978 176.600 -0.001 0.000 1.004 306 E CA 2.438 58.838 56.400 -0.000 0.000 0.805 306 E CB -1.245 28.456 29.700 0.002 0.000 0.744 306 E HN -0.070 8.264 8.360 -0.004 0.023 0.451 307 L N -0.443 120.777 121.223 -0.005 0.000 2.017 307 L HA -0.315 nan 4.340 nan 0.000 0.208 307 L C 2.024 178.890 176.870 -0.005 0.000 1.073 307 L CA 2.465 57.300 54.840 -0.008 0.000 0.745 307 L CB -0.707 41.343 42.059 -0.015 0.000 0.894 307 L HN 0.334 8.562 8.230 -0.004 0.000 0.432 308 A N -1.231 121.585 122.820 -0.007 0.000 1.948 308 A HA -0.414 nan 4.320 nan 0.000 0.220 308 A C 2.312 179.907 177.584 0.018 0.000 1.177 308 A CA 3.251 55.287 52.037 -0.001 0.000 0.636 308 A CB -0.944 18.045 19.000 -0.017 0.000 0.815 308 A HN -0.480 7.663 8.150 -0.011 0.000 0.449 309 R N -2.876 117.634 120.500 0.017 0.000 2.075 309 R HA -0.255 nan 4.340 nan 0.000 0.232 309 R C 2.260 178.576 176.300 0.028 0.000 1.126 309 R CA 2.168 58.286 56.100 0.031 0.000 0.963 309 R CB -0.573 29.741 30.300 0.024 0.000 0.858 309 R HN -0.302 7.875 8.270 0.006 0.097 0.435 310 K N 1.032 121.440 120.400 0.014 0.000 2.032 310 K HA -0.289 nan 4.320 nan 0.000 0.209 310 K C 2.432 179.034 176.600 0.004 0.000 1.048 310 K CA 3.728 60.020 56.287 0.008 0.000 0.927 310 K CB -0.169 32.331 32.500 0.001 0.000 0.712 310 K HN -0.498 7.671 8.250 0.009 0.087 0.441 311 V N -1.158 118.759 119.914 0.004 0.000 2.343 311 V HA -0.439 nan 4.120 nan 0.000 0.247 311 V C 2.164 178.262 176.094 0.006 0.000 1.051 311 V CA 4.296 66.596 62.300 0.000 0.000 1.036 311 V CB -0.776 31.050 31.823 0.005 0.000 0.654 311 V HN 0.110 8.303 8.190 0.005 0.000 0.451 312 E N -0.799 119.427 120.200 0.044 0.000 2.051 312 E HA -0.433 nan 4.350 nan 0.000 0.192 312 E C 2.346 178.950 176.600 0.007 0.000 0.991 312 E CA 3.364 59.818 56.400 0.090 0.000 0.799 312 E CB -0.360 29.454 29.700 0.190 0.000 0.748 312 E HN -0.257 8.054 8.360 0.048 0.078 0.449 313 D N -0.279 120.126 120.400 0.008 0.000 2.123 313 D HA -0.295 nan 4.640 nan 0.000 0.196 313 D C 2.201 178.418 176.300 -0.139 0.000 0.992 313 D CA 3.497 57.474 54.000 -0.039 0.000 0.833 313 D CB -0.386 40.409 40.800 -0.008 0.000 0.954 313 D HN -0.021 8.367 8.370 0.030 0.000 0.455 314 A N -0.981 121.770 122.820 -0.116 0.000 1.877 314 A HA -0.171 nan 4.320 nan 0.000 0.216 314 A C 2.355 179.773 177.584 -0.276 0.000 1.186 314 A CA 3.264 55.201 52.037 -0.166 0.000 0.620 314 A CB -0.450 18.512 19.000 -0.062 0.000 0.822 314 A HN -0.229 7.877 8.150 -0.061 0.007 0.443 315 V N -5.498 114.285 119.914 -0.220 0.000 2.809 315 V HA -0.210 nan 4.120 nan 0.000 0.256 315 V C 1.688 177.551 176.094 -0.385 0.000 1.080 315 V CA 2.196 64.359 62.300 -0.228 0.000 1.102 315 V CB -1.499 30.273 31.823 -0.085 0.000 0.705 315 V HN -0.236 7.863 8.190 -0.150 0.000 0.475 316 A N 1.688 124.192 122.820 -0.527 0.000 1.855 316 A HA -0.281 nan 4.320 nan 0.000 0.215 316 A C 1.949 179.306 177.584 -0.377 0.000 1.191 316 A CA 3.298 54.926 52.037 -0.681 0.000 0.613 316 A CB -0.493 18.244 19.000 -0.437 0.000 0.829 316 A HN 0.235 8.012 8.150 -0.395 0.136 0.442 317 K N -2.022 118.158 120.400 -0.365 0.000 2.097 317 K HA -0.325 nan 4.320 nan 0.000 0.205 317 K C 2.126 178.512 176.600 -0.356 0.000 1.050 317 K CA 2.951 59.010 56.287 -0.381 0.000 0.938 317 K CB -0.040 32.085 32.500 -0.624 0.000 0.718 317 K HN -0.180 7.842 8.250 -0.379 0.000 0.442 318 A N -0.688 121.887 122.820 -0.408 0.000 1.972 318 A HA -0.193 nan 4.320 nan 0.000 0.219 318 A C 2.167 179.786 177.584 0.058 0.000 1.169 318 A CA 2.897 54.765 52.037 -0.282 0.000 0.635 318 A CB -0.852 17.799 19.000 -0.582 0.000 0.810 318 A HN -0.287 7.495 8.150 -0.476 0.082 0.446 319 L N -4.185 117.089 121.223 0.085 0.000 2.201 319 L HA -0.276 nan 4.340 nan 0.000 0.212 319 L C 1.079 177.993 176.870 0.072 0.000 1.105 319 L CA 2.311 57.241 54.840 0.149 0.000 0.775 319 L CB -0.103 41.965 42.059 0.015 0.000 0.913 319 L HN -0.655 7.416 8.230 -0.075 0.114 0.440 320 L N -3.371 117.860 121.223 0.012 0.000 2.068 320 L HA -0.253 nan 4.340 nan 0.000 0.204 320 L C 1.689 178.578 176.870 0.032 0.000 1.076 320 L CA 2.065 56.914 54.840 0.016 0.000 0.753 320 L CB 0.194 42.248 42.059 -0.008 0.000 0.910 320 L HN -0.698 7.385 8.230 -0.040 0.123 0.439 321 E N -1.818 118.400 120.200 0.030 0.000 2.008 321 E HA -0.153 nan 4.350 nan 0.000 0.191 321 E C 0.723 177.365 176.600 0.071 0.000 0.986 321 E CA 1.976 58.405 56.400 0.049 0.000 0.807 321 E CB 0.753 30.491 29.700 0.063 0.000 0.766 321 E HN -0.369 7.991 8.360 0.001 0.000 0.450 322 T N -3.037 111.582 114.554 0.109 0.000 3.331 322 T HA 0.450 nan 4.350 nan 0.000 0.381 322 T C -2.582 172.262 174.700 0.240 0.000 1.656 322 T CA -3.086 59.105 62.100 0.152 0.000 1.453 322 T CB -0.098 68.859 68.868 0.148 0.000 1.066 322 T HN -0.555 7.750 8.240 0.110 0.000 0.655 323 P HA 0.326 nan 4.420 nan 0.000 0.267 323 P C -2.376 174.930 177.300 0.009 0.000 1.205 323 P CA -1.528 61.612 63.100 0.067 0.000 0.765 323 P CB -0.396 31.324 31.700 0.034 0.000 0.828 324 P HA 0.098 nan 4.420 nan 0.000 0.273 324 P C -0.593 176.654 177.300 -0.089 0.000 1.250 324 P CA -1.050 61.949 63.100 -0.168 0.000 0.793 324 P CB -0.561 30.915 31.700 -0.375 0.000 1.011 325 P HA -0.271 nan 4.420 nan 0.000 0.216 325 P C 0.799 178.072 177.300 -0.045 0.000 1.153 325 P CA 3.079 66.154 63.100 -0.042 0.000 0.858 325 P CB -0.100 31.578 31.700 -0.036 0.000 0.789 326 D N -3.928 116.434 120.400 -0.063 0.000 2.311 326 D HA -0.282 nan 4.640 nan 0.000 0.212 326 D C 0.621 176.898 176.300 -0.037 0.000 0.972 326 D CA 2.334 56.304 54.000 -0.050 0.000 0.887 326 D CB -0.864 39.901 40.800 -0.060 0.000 0.915 326 D HN 0.343 8.662 8.370 -0.084 0.000 0.497 327 L N -1.604 119.594 121.223 -0.043 0.000 2.769 327 L HA 0.225 nan 4.340 nan 0.000 0.240 327 L C -0.750 176.114 176.870 -0.010 0.000 1.163 327 L CA -0.866 53.961 54.840 -0.022 0.000 0.962 327 L CB 0.119 42.162 42.059 -0.026 0.000 1.258 327 L HN -0.577 7.456 8.230 -0.061 0.160 0.513 328 G N -1.299 107.494 108.800 -0.013 0.000 2.452 328 G HA2 -0.330 nan 3.960 nan 0.000 0.275 328 G HA3 -0.330 nan 3.960 nan 0.000 0.275 328 G C -0.666 174.234 174.900 0.000 0.000 1.131 328 G CA 0.034 45.132 45.100 -0.004 0.000 1.031 328 G HN 0.068 8.141 8.290 -0.020 0.204 0.511 329 G N -0.989 107.809 108.800 -0.005 0.000 3.135 329 G HA2 0.531 nan 3.960 nan 0.000 0.278 329 G HA3 0.531 nan 3.960 nan 0.000 0.278 329 G C -1.530 173.374 174.900 0.007 0.000 1.302 329 G CA -0.195 44.908 45.100 0.007 0.000 0.880 329 G HN -0.766 7.399 8.290 -0.014 0.117 0.574 330 S N -0.205 115.507 115.700 0.020 0.000 2.818 330 S HA 0.056 nan 4.470 nan 0.000 0.251 330 S C 0.830 175.450 174.600 0.033 0.000 1.083 330 S CA -0.018 58.195 58.200 0.021 0.000 0.871 330 S CB 2.307 65.521 63.200 0.024 0.000 0.831 330 S HN -0.121 8.209 8.310 0.032 0.000 0.470 331 A N 4.867 127.724 122.820 0.061 0.000 2.519 331 A HA -0.117 nan 4.320 nan 0.000 0.275 331 A C -0.070 177.563 177.584 0.082 0.000 1.082 331 A CA 0.800 52.900 52.037 0.105 0.000 0.841 331 A CB -0.055 19.070 19.000 0.209 0.000 0.984 331 A HN -0.678 7.511 8.150 0.065 0.000 0.531 332 G N 2.673 111.514 108.800 0.069 0.000 2.570 332 G HA2 -0.080 nan 3.960 nan 0.000 0.276 332 G HA3 -0.080 nan 3.960 nan 0.000 0.276 332 G C 0.385 175.337 174.900 0.087 0.000 1.346 332 G CA -0.940 44.189 45.100 0.048 0.000 1.034 332 G HN -0.338 7.992 8.290 0.067 0.000 0.512 333 T N 1.168 115.760 114.554 0.063 0.000 2.580 333 T HA -0.477 nan 4.350 nan 0.000 0.265 333 T C 2.477 177.255 174.700 0.131 0.000 1.063 333 T CA 5.366 67.523 62.100 0.094 0.000 1.170 333 T CB -0.331 68.573 68.868 0.060 0.000 0.863 333 T HN 0.288 8.638 8.240 0.036 -0.088 0.418 334 E N 1.289 121.541 120.200 0.087 0.000 2.033 334 E HA -0.359 nan 4.350 nan 0.000 0.199 334 E C 1.477 178.122 176.600 0.076 0.000 1.011 334 E CA 3.646 60.088 56.400 0.071 0.000 0.815 334 E CB -0.675 29.054 29.700 0.049 0.000 0.755 334 E HN 0.427 8.828 8.360 0.068 0.000 0.451 335 A N -0.569 122.302 122.820 0.084 0.000 1.851 335 A HA -0.269 nan 4.320 nan 0.000 0.216 335 A C 2.080 179.720 177.584 0.093 0.000 1.195 335 A CA 2.714 54.797 52.037 0.077 0.000 0.622 335 A CB -0.814 18.235 19.000 0.082 0.000 0.831 335 A HN -0.290 7.909 8.150 0.082 0.000 0.444 336 F N -1.451 118.504 119.950 0.008 0.000 2.087 336 F HA -0.517 nan 4.527 nan 0.000 0.299 336 F C 1.854 177.660 175.800 0.010 0.000 1.100 336 F CA 3.698 61.702 58.000 0.007 0.000 1.226 336 F CB 0.108 39.110 39.000 0.002 0.000 0.983 336 F HN -0.062 8.408 8.300 0.283 0.000 0.479 337 T N 1.064 115.651 114.554 0.056 0.000 2.635 337 T HA -0.542 nan 4.350 nan 0.000 0.267 337 T C 1.723 176.357 174.700 -0.111 0.000 1.040 337 T CA 4.940 67.019 62.100 -0.034 0.000 1.156 337 T CB -0.779 68.117 68.868 0.047 0.000 0.863 337 T HN -0.089 8.271 8.240 0.200 0.000 0.430 338 A N 0.698 123.481 122.820 -0.062 0.000 1.917 338 A HA -0.393 nan 4.320 nan 0.000 0.219 338 A C 1.772 179.298 177.584 -0.097 0.000 1.182 338 A CA 3.290 55.290 52.037 -0.062 0.000 0.633 338 A CB -0.947 18.034 19.000 -0.032 0.000 0.819 338 A HN -0.203 7.937 8.150 -0.018 0.000 0.448 339 T N 0.205 114.672 114.554 -0.145 0.000 2.788 339 T HA -0.303 nan 4.350 nan 0.000 0.268 339 T C 1.979 176.636 174.700 -0.072 0.000 1.044 339 T CA 4.634 66.658 62.100 -0.126 0.000 1.139 339 T CB -0.448 68.304 68.868 -0.193 0.000 0.867 339 T HN -0.382 7.669 8.240 -0.160 0.093 0.454 340 V N 2.448 122.214 119.914 -0.246 0.000 2.261 340 V HA -0.375 nan 4.120 nan 0.000 0.246 340 V C 1.659 177.725 176.094 -0.048 0.000 1.047 340 V CA 3.958 66.151 62.300 -0.178 0.000 1.015 340 V CB -0.814 30.861 31.823 -0.246 0.000 0.642 340 V HN -0.399 7.457 8.190 -0.377 0.107 0.446 341 L N -1.441 119.741 121.223 -0.070 0.000 2.081 341 L HA -0.471 nan 4.340 nan 0.000 0.212 341 L C 2.256 179.094 176.870 -0.054 0.000 1.080 341 L CA 3.188 57.998 54.840 -0.050 0.000 0.754 341 L CB -0.610 41.418 42.059 -0.050 0.000 0.893 341 L HN -0.095 8.076 8.230 -0.098 0.000 0.433 342 R N -2.342 118.108 120.500 -0.084 0.000 2.094 342 R HA -0.319 nan 4.340 nan 0.000 0.239 342 R C 2.515 178.693 176.300 -0.203 0.000 1.137 342 R CA 2.906 58.907 56.100 -0.164 0.000 0.943 342 R CB -0.198 29.952 30.300 -0.251 0.000 0.850 342 R HN -0.146 7.984 8.270 -0.077 0.093 0.433 343 H N -2.393 116.627 119.070 -0.084 0.000 2.462 343 H HA -0.131 nan 4.556 nan 0.000 0.292 343 H C 2.249 177.540 175.328 -0.062 0.000 1.049 343 H CA 2.129 58.133 56.048 -0.073 0.000 1.334 343 H CB 0.327 30.036 29.762 -0.089 0.000 1.404 343 H HN -0.499 7.783 8.280 0.003 0.000 0.544 344 L N 0.255 121.506 121.223 0.046 0.000 2.873 344 L HA -0.117 nan 4.340 nan 0.000 0.252 344 L C -1.642 175.221 176.870 -0.013 0.000 1.266 344 L CA -0.359 54.486 54.840 0.008 0.000 1.111 344 L CB -1.276 40.776 42.059 -0.011 0.000 1.440 344 L HN -0.250 7.866 8.230 0.036 0.136 0.427 345 A N 0.000 122.808 122.820 -0.020 0.000 2.254 345 A HA 0.000 nan 4.320 nan 0.000 0.244 345 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 345 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 345 A HN 0.000 8.033 8.150 -0.016 0.108 0.486