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 2dg2_1_B DATA FIRST_RESID 26 DATA SEQUENCE AVKYLSQEEA QAVDQELFNE YQFSVDQLXE LAGLSCATAI AKAYPPTSXS DATA SEQUENCE KSPPTVLVIC GPGNNGGDGL VCARHLKLFG YQPTIYYPKR PNKPLFTGLV DATA SEQUENCE TQCQKXDIPF LGEXPPEPXX VDELYELVVD AIFGFSFKGD VREPFHSILS DATA SEQUENCE VLSGLTVPIA SIDIPSGWDV EKGNPSGIQP DLLISLTAPK KSATHFTGRY DATA SEQUENCE HYLGGRFVPP ALEKKYQLNL PSYPDTECVY RLQ 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.592 177.584 0.013 0.000 1.274 26 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 26 A CB 0.000 19.009 19.000 0.015 0.000 0.831 27 V N 2.377 122.309 119.914 0.030 0.000 2.614 27 V HA 0.402 4.522 4.120 -0.000 0.000 0.291 27 V C 0.747 176.934 176.094 0.154 0.000 1.049 27 V CA 0.086 62.400 62.300 0.024 0.000 1.038 27 V CB 1.110 32.891 31.823 -0.070 0.000 0.980 27 V HN 1.021 nan 8.190 nan 0.000 0.481 28 K N 5.148 125.609 120.400 0.101 0.000 2.219 28 K HA 0.205 4.525 4.320 -0.000 0.000 0.258 28 K C -1.346 175.412 176.600 0.263 0.000 1.008 28 K CA -0.085 56.305 56.287 0.171 0.000 0.928 28 K CB 0.467 33.017 32.500 0.084 0.000 0.983 28 K HN 0.724 nan 8.250 nan 0.000 0.484 29 Y N 3.116 123.415 120.300 -0.001 0.000 2.338 29 Y HA 0.252 4.802 4.550 -0.000 0.000 0.328 29 Y C -0.230 175.674 175.900 0.006 0.000 0.965 29 Y CA -1.185 56.919 58.100 0.007 0.000 1.208 29 Y CB 1.224 39.700 38.460 0.026 0.000 1.132 29 Y HN 0.303 nan 8.280 nan 0.000 0.469 30 L N 3.331 124.585 121.223 0.052 0.000 2.461 30 L HA 0.150 4.490 4.340 -0.000 0.000 0.272 30 L C 0.851 177.762 176.870 0.067 0.000 1.197 30 L CA -0.168 54.685 54.840 0.022 0.000 0.836 30 L CB 0.683 42.688 42.059 -0.089 0.000 1.105 30 L HN 0.642 nan 8.230 nan 0.000 0.477 31 S N 1.497 117.242 115.700 0.075 0.000 2.624 31 S HA 0.019 4.489 4.470 -0.000 0.000 0.263 31 S C 0.716 175.371 174.600 0.092 0.000 1.287 31 S CA -0.304 57.953 58.200 0.095 0.000 0.990 31 S CB 1.270 64.526 63.200 0.094 0.000 0.950 31 S HN 0.741 nan 8.310 nan 0.000 0.561 32 Q N 0.236 120.113 119.800 0.129 0.000 2.224 32 Q HA -0.173 4.167 4.340 -0.000 0.000 0.203 32 Q C 1.905 178.007 176.000 0.169 0.000 0.970 32 Q CA 1.934 57.845 55.803 0.181 0.000 0.865 32 Q CB -0.230 28.622 28.738 0.191 0.000 0.922 32 Q HN 0.966 nan 8.270 nan 0.000 0.445 33 E N -0.169 120.106 120.200 0.125 0.000 2.076 33 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 33 E C 1.568 178.231 176.600 0.106 0.000 0.979 33 E CA 1.092 57.564 56.400 0.119 0.000 0.807 33 E CB -0.236 29.527 29.700 0.104 0.000 0.761 33 E HN 0.419 nan 8.360 nan 0.000 0.454 34 E N 1.518 121.766 120.200 0.081 0.000 2.038 34 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 34 E C 2.339 178.875 176.600 -0.106 0.000 1.000 34 E CA 1.220 57.641 56.400 0.034 0.000 0.803 34 E CB -0.388 29.334 29.700 0.036 0.000 0.750 34 E HN 0.418 nan 8.360 nan 0.000 0.448 35 A N 1.344 124.090 122.820 -0.123 0.000 1.958 35 A HA -0.324 3.996 4.320 -0.000 0.000 0.221 35 A C 2.121 179.649 177.584 -0.092 0.000 1.178 35 A CA 2.057 53.934 52.037 -0.266 0.000 0.642 35 A CB -0.608 18.128 19.000 -0.440 0.000 0.816 35 A HN 0.196 nan 8.150 nan 0.000 0.453 36 Q N -1.206 118.683 119.800 0.149 0.000 2.230 36 Q HA 0.131 4.471 4.340 -0.000 0.000 0.202 36 Q C 2.250 178.354 176.000 0.173 0.000 0.963 36 Q CA 1.109 57.077 55.803 0.275 0.000 0.866 36 Q CB -0.288 28.607 28.738 0.261 0.000 0.931 36 Q HN 0.709 nan 8.270 nan 0.000 0.452 37 A N -0.444 122.437 122.820 0.101 0.000 1.840 37 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 37 A C 2.166 179.796 177.584 0.077 0.000 1.198 37 A CA 1.212 53.326 52.037 0.129 0.000 0.608 37 A CB -0.925 18.198 19.000 0.206 0.000 0.839 37 A HN 0.198 nan 8.150 nan 0.000 0.443 38 V N 0.868 120.678 119.914 -0.174 0.000 2.250 38 V HA -0.388 3.731 4.120 -0.000 0.000 0.253 38 V C 2.240 178.318 176.094 -0.027 0.000 1.065 38 V CA 2.789 64.944 62.300 -0.242 0.000 1.039 38 V CB -1.114 30.439 31.823 -0.450 0.000 0.647 38 V HN 0.610 nan 8.190 nan 0.000 0.446 39 D N -1.237 119.198 120.400 0.058 0.000 2.097 39 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 39 D C 2.288 178.805 176.300 0.360 0.000 0.989 39 D CA 1.237 55.385 54.000 0.246 0.000 0.827 39 D CB -0.225 40.836 40.800 0.434 0.000 0.966 39 D HN 0.356 nan 8.370 nan 0.000 0.456 40 Q N 0.721 120.698 119.800 0.296 0.000 2.050 40 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 40 Q C 1.859 178.022 176.000 0.271 0.000 0.980 40 Q CA 1.317 57.299 55.803 0.298 0.000 0.840 40 Q CB -0.039 28.826 28.738 0.213 0.000 0.898 40 Q HN 0.432 nan 8.270 nan 0.000 0.424 41 E N 0.295 120.634 120.200 0.232 0.000 2.035 41 E HA -0.226 4.124 4.350 -0.000 0.000 0.204 41 E C 2.302 179.074 176.600 0.287 0.000 1.025 41 E CA 1.597 58.157 56.400 0.267 0.000 0.835 41 E CB -0.332 29.558 29.700 0.317 0.000 0.764 41 E HN 0.333 nan 8.360 nan 0.000 0.457 42 L N -0.238 121.072 121.223 0.145 0.000 2.089 42 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 42 L C 2.301 179.142 176.870 -0.048 0.000 1.079 42 L CA 1.334 56.179 54.840 0.008 0.000 0.758 42 L CB -0.377 41.456 42.059 -0.377 0.000 0.891 42 L HN 0.122 nan 8.230 nan 0.000 0.433 43 F N -1.175 118.903 119.950 0.214 0.000 2.743 43 F HA 0.017 4.544 4.527 -0.000 0.000 0.297 43 F C 1.762 177.637 175.800 0.125 0.000 1.131 43 F CA 0.511 58.607 58.000 0.159 0.000 1.426 43 F CB -0.239 38.829 39.000 0.113 0.000 1.116 43 F HN 0.117 nan 8.300 nan 0.000 0.583 44 N N -0.807 118.047 118.700 0.256 0.000 2.909 44 N HA 0.031 4.771 4.740 -0.000 0.000 0.243 44 N C 1.270 176.843 175.510 0.105 0.000 1.018 44 N CA 0.030 53.182 53.050 0.171 0.000 1.068 44 N CB 0.063 38.649 38.487 0.166 0.000 1.651 44 N HN -0.125 nan 8.380 nan 0.000 0.509 45 E N 0.708 120.974 120.200 0.110 0.000 1.983 45 E HA -0.178 4.172 4.350 -0.000 0.000 0.208 45 E C 1.185 177.761 176.600 -0.041 0.000 1.006 45 E CA 1.700 58.105 56.400 0.009 0.000 0.872 45 E CB -0.297 29.402 29.700 -0.001 0.000 0.806 45 E HN 0.321 nan 8.360 nan 0.000 0.510 46 Y N 0.532 120.817 120.300 -0.025 0.000 2.446 46 Y HA -0.176 4.373 4.550 -0.000 0.000 0.287 46 Y C 0.771 176.480 175.900 -0.319 0.000 1.159 46 Y CA 1.069 59.070 58.100 -0.165 0.000 1.297 46 Y CB -0.056 38.340 38.460 -0.107 0.000 0.974 46 Y HN 0.091 nan 8.280 nan 0.000 0.557 47 Q N -1.746 118.046 119.800 -0.013 0.000 2.481 47 Q HA -0.230 4.109 4.340 -0.000 0.000 0.272 47 Q C -0.892 175.051 176.000 -0.096 0.000 1.157 47 Q CA 0.622 56.406 55.803 -0.031 0.000 0.935 47 Q CB -2.400 26.303 28.738 -0.057 0.000 1.338 47 Q HN 0.397 nan 8.270 nan 0.000 0.494 48 F N 0.959 120.900 119.950 -0.014 0.000 2.572 48 F HA 0.082 4.609 4.527 -0.000 0.000 0.370 48 F C 1.648 177.475 175.800 0.045 0.000 1.103 48 F CA 0.671 58.616 58.000 -0.093 0.000 1.286 48 F CB 0.495 39.297 39.000 -0.330 0.000 1.105 48 F HN 0.062 nan 8.300 nan 0.000 0.583 49 S N 1.918 117.774 115.700 0.261 0.000 2.669 49 S HA 0.329 4.799 4.470 -0.000 0.000 0.270 49 S C 0.844 175.659 174.600 0.359 0.000 1.225 49 S CA -0.864 57.501 58.200 0.276 0.000 0.991 49 S CB 1.362 64.644 63.200 0.137 0.000 0.987 49 S HN 0.369 nan 8.310 nan 0.000 0.552 50 V N 1.466 121.552 119.914 0.287 0.000 2.307 50 V HA -0.125 3.995 4.120 -0.000 0.000 0.245 50 V C 2.174 178.314 176.094 0.077 0.000 1.045 50 V CA 2.253 64.677 62.300 0.207 0.000 1.024 50 V CB -1.322 30.462 31.823 -0.064 0.000 0.651 50 V HN 0.882 nan 8.190 nan 0.000 0.449 51 D N -0.185 120.224 120.400 0.014 0.000 2.157 51 D HA -0.265 4.375 4.640 -0.000 0.000 0.191 51 D C 2.267 178.554 176.300 -0.020 0.000 1.004 51 D CA 1.722 55.707 54.000 -0.025 0.000 0.854 51 D CB -0.218 40.571 40.800 -0.017 0.000 0.936 51 D HN 0.517 nan 8.370 nan 0.000 0.446 52 Q N -0.505 119.294 119.800 -0.002 0.000 2.020 52 Q HA 0.030 4.370 4.340 -0.000 0.000 0.198 52 Q C 0.932 176.827 176.000 -0.174 0.000 0.974 52 Q CA 0.497 56.274 55.803 -0.044 0.000 0.829 52 Q CB 0.100 28.852 28.738 0.023 0.000 0.894 52 Q HN 0.281 nan 8.270 nan 0.000 0.433 56 L N 0.995 122.204 121.223 -0.024 0.000 2.093 56 L HA 0.077 4.416 4.340 -0.000 0.000 0.208 56 L C 2.450 179.370 176.870 0.083 0.000 1.085 56 L CA 1.440 56.297 54.840 0.029 0.000 0.755 56 L CB -0.472 41.656 42.059 0.114 0.000 0.904 56 L HN 0.288 nan 8.230 nan 0.000 0.435 57 A N 0.611 123.518 122.820 0.146 0.000 1.865 57 A HA -0.163 4.156 4.320 -0.000 0.000 0.217 57 A C 2.429 180.030 177.584 0.028 0.000 1.191 57 A CA 1.914 54.036 52.037 0.142 0.000 0.623 57 A CB -1.434 17.664 19.000 0.163 0.000 0.826 57 A HN 0.424 nan 8.150 nan 0.000 0.444 58 G N -0.328 108.474 108.800 0.004 0.000 2.440 58 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 58 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 58 G C 1.494 176.332 174.900 -0.103 0.000 1.154 58 G CA 1.317 46.401 45.100 -0.027 0.000 0.767 58 G HN 0.555 nan 8.290 nan 0.000 0.552 59 L N 0.753 121.843 121.223 -0.220 0.000 2.093 59 L HA 0.088 4.427 4.340 -0.000 0.000 0.208 59 L C 2.790 179.563 176.870 -0.161 0.000 1.085 59 L CA 2.408 56.992 54.840 -0.428 0.000 0.755 59 L CB -0.748 41.016 42.059 -0.493 0.000 0.904 59 L HN 0.193 nan 8.230 nan 0.000 0.435 60 S N -1.581 114.062 115.700 -0.095 0.000 2.368 60 S HA -0.197 4.272 4.470 -0.000 0.000 0.224 60 S C 2.144 176.714 174.600 -0.049 0.000 1.029 60 S CA 1.356 59.525 58.200 -0.052 0.000 0.988 60 S CB -0.595 62.580 63.200 -0.042 0.000 0.838 60 S HN 0.712 nan 8.310 nan 0.000 0.462 61 C N 1.588 120.856 119.300 -0.054 0.000 2.413 61 C HA -0.040 4.420 4.460 -0.000 0.000 0.277 61 C C 3.049 177.993 174.990 -0.076 0.000 1.228 61 C CA 0.734 59.711 59.018 -0.068 0.000 1.731 61 C CB -1.692 26.010 27.740 -0.064 0.000 2.042 61 C HN 0.715 nan 8.230 nan 0.000 0.468 62 A N 0.001 122.788 122.820 -0.056 0.000 1.940 62 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 62 A C 2.170 179.860 177.584 0.177 0.000 1.176 62 A CA 2.603 54.638 52.037 -0.005 0.000 0.631 62 A CB -1.034 17.907 19.000 -0.098 0.000 0.814 62 A HN 0.608 nan 8.150 nan 0.000 0.446 63 T N -0.041 114.620 114.554 0.179 0.000 2.812 63 T HA 0.079 4.429 4.350 -0.000 0.000 0.264 63 T C 2.245 176.872 174.700 -0.120 0.000 1.042 63 T CA 1.339 63.502 62.100 0.105 0.000 1.140 63 T CB -0.386 68.511 68.868 0.049 0.000 0.870 63 T HN 0.591 nan 8.240 nan 0.000 0.445 64 A N 1.053 123.743 122.820 -0.215 0.000 1.933 64 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 64 A C 2.243 179.507 177.584 -0.534 0.000 1.175 64 A CA 1.182 52.885 52.037 -0.557 0.000 0.628 64 A CB -0.769 17.927 19.000 -0.505 0.000 0.814 64 A HN 0.504 nan 8.150 nan 0.000 0.444 65 I N -0.366 120.051 120.570 -0.256 0.000 2.226 65 I HA -0.253 3.916 4.170 -0.000 0.000 0.245 65 I C 2.836 178.906 176.117 -0.077 0.000 1.100 65 I CA 1.127 62.347 61.300 -0.133 0.000 1.374 65 I CB -0.139 37.784 38.000 -0.129 0.000 1.057 65 I HN 0.341 nan 8.210 nan 0.000 0.413 66 A N 0.074 122.874 122.820 -0.032 0.000 2.066 66 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 66 A C 2.260 179.809 177.584 -0.059 0.000 1.157 66 A CA 1.115 53.211 52.037 0.100 0.000 0.670 66 A CB -0.266 18.818 19.000 0.139 0.000 0.804 66 A HN 0.287 nan 8.150 nan 0.000 0.453 67 K N -0.389 119.889 120.400 -0.203 0.000 2.076 67 K HA 0.072 4.392 4.320 -0.000 0.000 0.204 67 K C 2.272 178.688 176.600 -0.306 0.000 1.051 67 K CA 0.986 57.142 56.287 -0.218 0.000 0.949 67 K CB -0.190 32.186 32.500 -0.207 0.000 0.726 67 K HN 0.398 nan 8.250 nan 0.000 0.443 68 A N 0.485 122.968 122.820 -0.561 0.000 1.930 68 A HA -0.073 4.246 4.320 -0.000 0.000 0.215 68 A C 0.454 177.484 177.584 -0.924 0.000 1.176 68 A CA 0.956 52.404 52.037 -0.981 0.000 0.632 68 A CB -0.155 17.933 19.000 -1.519 0.000 0.819 68 A HN 0.305 nan 8.150 nan 0.000 0.445 69 Y N 0.302 120.520 120.300 -0.136 0.000 2.562 69 Y HA 0.314 4.864 4.550 -0.000 0.000 0.363 69 Y C -2.612 173.354 175.900 0.110 0.000 0.991 69 Y CA -2.833 55.274 58.100 0.011 0.000 1.121 69 Y CB 0.489 38.982 38.460 0.055 0.000 1.159 69 Y HN 0.153 nan 8.280 nan 0.000 0.651 70 P HA 0.113 nan 4.420 nan 0.000 0.271 70 P C -2.211 175.114 177.300 0.042 0.000 1.216 70 P CA -1.497 61.655 63.100 0.088 0.000 0.776 70 P CB 1.422 33.125 31.700 0.006 0.000 0.881 71 P HA -0.200 nan 4.420 nan 0.000 0.216 71 P C 1.665 178.911 177.300 -0.090 0.000 1.150 71 P CA 2.174 65.148 63.100 -0.210 0.000 0.843 71 P CB -0.530 30.955 31.700 -0.359 0.000 0.787 72 T N -3.198 111.321 114.554 -0.058 0.000 2.833 72 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 72 T C 1.222 175.921 174.700 -0.003 0.000 1.054 72 T CA 0.954 63.036 62.100 -0.030 0.000 1.135 72 T CB -1.103 67.750 68.868 -0.025 0.000 0.869 72 T HN 0.242 nan 8.240 nan 0.000 0.466 76 K N 1.598 121.999 120.400 0.002 0.000 2.202 76 K HA 0.639 4.959 4.320 -0.000 0.000 0.264 76 K C -0.715 175.876 176.600 -0.015 0.000 1.010 76 K CA 0.196 56.480 56.287 -0.005 0.000 0.940 76 K CB 1.331 33.830 32.500 -0.002 0.000 0.983 76 K HN 0.297 nan 8.250 nan 0.000 0.475 77 S N 2.675 118.364 115.700 -0.019 0.000 2.776 77 S HA 0.333 4.803 4.470 -0.000 0.000 0.284 77 S C -2.471 172.115 174.600 -0.024 0.000 1.160 77 S CA -1.371 56.809 58.200 -0.032 0.000 1.051 77 S CB 0.676 63.857 63.200 -0.033 0.000 1.037 77 S HN 0.440 nan 8.310 nan 0.000 0.485 78 P HA 0.433 nan 4.420 nan 0.000 0.272 78 P C -2.978 174.307 177.300 -0.026 0.000 1.223 78 P CA -1.344 61.729 63.100 -0.045 0.000 0.784 78 P CB -0.350 31.337 31.700 -0.022 0.000 0.923 79 P HA 0.149 nan 4.420 nan 0.000 0.278 79 P C -0.184 177.204 177.300 0.147 0.000 1.238 79 P CA -0.119 62.999 63.100 0.030 0.000 0.794 79 P CB 0.353 32.053 31.700 0.001 0.000 0.955 80 T N -0.777 113.864 114.554 0.146 0.000 2.907 80 T HA 0.668 5.018 4.350 -0.000 0.000 0.284 80 T C -0.380 174.441 174.700 0.201 0.000 1.004 80 T CA -0.669 61.540 62.100 0.182 0.000 1.063 80 T CB 0.645 69.608 68.868 0.159 0.000 0.992 80 T HN 0.140 nan 8.240 nan 0.000 0.483 81 V N 2.774 122.788 119.914 0.167 0.000 2.777 81 V HA 0.502 4.622 4.120 -0.000 0.000 0.306 81 V C -1.079 174.940 176.094 -0.124 0.000 1.112 81 V CA -0.988 61.326 62.300 0.022 0.000 0.917 81 V CB 1.845 33.632 31.823 -0.060 0.000 1.018 81 V HN 0.994 nan 8.190 nan 0.000 0.426 82 L N 5.883 126.943 121.223 -0.272 0.000 2.287 82 L HA 0.783 5.123 4.340 -0.000 0.000 0.287 82 L C -0.669 176.021 176.870 -0.300 0.000 1.022 82 L CA 0.015 54.548 54.840 -0.512 0.000 0.814 82 L CB 1.658 43.225 42.059 -0.820 0.000 1.217 82 L HN 0.468 nan 8.230 nan 0.000 0.420 83 V N 7.039 126.792 119.914 -0.267 0.000 2.357 83 V HA 0.440 4.560 4.120 -0.000 0.000 0.284 83 V C 0.096 176.085 176.094 -0.174 0.000 1.018 83 V CA -0.389 61.784 62.300 -0.212 0.000 0.841 83 V CB 1.310 32.998 31.823 -0.224 0.000 0.991 83 V HN 0.606 nan 8.190 nan 0.000 0.437 84 I N 4.502 124.995 120.570 -0.129 0.000 2.328 84 I HA 0.366 4.535 4.170 -0.000 0.000 0.287 84 I C -0.278 175.771 176.117 -0.114 0.000 1.012 84 I CA -0.062 61.205 61.300 -0.054 0.000 1.195 84 I CB 1.090 39.091 38.000 0.002 0.000 1.350 84 I HN 0.537 nan 8.210 nan 0.000 0.464 85 C N 5.400 124.633 119.300 -0.112 0.000 2.295 85 C HA 0.633 5.093 4.460 -0.000 0.000 0.331 85 C C 1.220 176.187 174.990 -0.038 0.000 1.280 85 C CA -0.643 58.274 59.018 -0.168 0.000 1.746 85 C CB 0.293 27.785 27.740 -0.414 0.000 2.328 85 C HN 0.935 nan 8.230 nan 0.000 0.521 86 G N 3.365 112.038 108.800 -0.211 0.000 2.516 86 G HA2 0.407 4.367 3.960 -0.000 0.000 0.276 86 G HA3 0.407 4.367 3.960 -0.000 0.000 0.276 86 G C -1.391 173.477 174.900 -0.053 0.000 1.390 86 G CA -0.369 44.513 45.100 -0.364 0.000 1.050 86 G HN 0.523 nan 8.290 nan 0.000 0.519 87 P HA 0.191 nan 4.420 nan 0.000 0.257 87 P C 0.832 178.083 177.300 -0.082 0.000 1.241 87 P CA 0.646 63.748 63.100 0.002 0.000 0.816 87 P CB 0.916 32.680 31.700 0.107 0.000 1.150 88 G N 0.190 108.963 108.800 -0.045 0.000 3.175 88 G HA2 0.151 4.111 3.960 -0.000 0.000 0.153 88 G HA3 0.151 4.111 3.960 -0.000 0.000 0.153 88 G C 0.800 175.773 174.900 0.121 0.000 1.216 88 G CA -0.144 44.960 45.100 0.006 0.000 0.943 88 G HN -0.107 nan 8.290 nan 0.000 0.611 89 N N 0.498 119.308 118.700 0.184 0.000 2.142 89 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 89 N C 1.873 177.468 175.510 0.142 0.000 1.023 89 N CA 0.644 53.829 53.050 0.225 0.000 0.852 89 N CB -0.346 38.236 38.487 0.158 0.000 0.998 89 N HN 0.471 nan 8.380 nan 0.000 0.424 90 N N 0.883 119.623 118.700 0.067 0.000 2.149 90 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 90 N C 1.732 177.219 175.510 -0.038 0.000 1.019 90 N CA 1.305 54.359 53.050 0.006 0.000 0.857 90 N CB -0.143 38.316 38.487 -0.048 0.000 0.997 90 N HN 0.236 nan 8.380 nan 0.000 0.426 91 G N 0.028 108.802 108.800 -0.043 0.000 2.418 91 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 91 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 91 G C 1.512 176.376 174.900 -0.060 0.000 1.158 91 G CA 1.086 46.131 45.100 -0.092 0.000 0.771 91 G HN 0.448 nan 8.290 nan 0.000 0.545 92 G N 0.896 109.788 108.800 0.152 0.000 2.421 92 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.216 92 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.216 92 G C 1.461 176.363 174.900 0.003 0.000 1.171 92 G CA 1.305 46.490 45.100 0.142 0.000 0.775 92 G HN 0.328 nan 8.290 nan 0.000 0.543 93 D N 0.741 121.150 120.400 0.014 0.000 2.133 93 D HA -0.095 4.545 4.640 -0.000 0.000 0.195 93 D C 2.618 178.886 176.300 -0.053 0.000 0.997 93 D CA 1.361 55.356 54.000 -0.008 0.000 0.840 93 D CB -0.775 40.033 40.800 0.012 0.000 0.947 93 D HN 0.332 nan 8.370 nan 0.000 0.452 94 G N 0.647 109.391 108.800 -0.093 0.000 2.418 94 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 94 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 94 G C 1.819 176.623 174.900 -0.160 0.000 1.158 94 G CA 0.327 45.342 45.100 -0.141 0.000 0.771 94 G HN 0.257 nan 8.290 nan 0.000 0.545 95 L N 0.252 121.372 121.223 -0.172 0.000 2.042 95 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 95 L C 2.998 179.813 176.870 -0.092 0.000 1.076 95 L CA 0.597 55.351 54.840 -0.144 0.000 0.749 95 L CB -0.666 41.325 42.059 -0.113 0.000 0.893 95 L HN 0.086 nan 8.230 nan 0.000 0.432 96 V N -0.761 119.120 119.914 -0.056 0.000 2.261 96 V HA -0.372 3.748 4.120 -0.000 0.000 0.246 96 V C 2.691 178.806 176.094 0.034 0.000 1.047 96 V CA 1.969 64.271 62.300 0.003 0.000 1.015 96 V CB -0.605 31.238 31.823 0.034 0.000 0.642 96 V HN 0.678 nan 8.190 nan 0.000 0.446 97 C N 0.480 119.766 119.300 -0.023 0.000 2.398 97 C HA -0.231 4.229 4.460 -0.000 0.000 0.276 97 C C 3.091 178.016 174.990 -0.108 0.000 1.222 97 C CA 1.216 60.197 59.018 -0.062 0.000 1.746 97 C CB -1.308 26.375 27.740 -0.095 0.000 2.039 97 C HN 0.604 nan 8.230 nan 0.000 0.470 98 A N 0.739 123.478 122.820 -0.136 0.000 1.877 98 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 98 A C 2.306 179.796 177.584 -0.156 0.000 1.186 98 A CA 2.018 53.957 52.037 -0.164 0.000 0.620 98 A CB -0.838 18.043 19.000 -0.199 0.000 0.822 98 A HN 0.811 nan 8.150 nan 0.000 0.443 99 R N -1.410 118.992 120.500 -0.163 0.000 2.081 99 R HA -0.172 4.167 4.340 -0.000 0.000 0.235 99 R C 2.012 178.118 176.300 -0.325 0.000 1.131 99 R CA 1.785 57.754 56.100 -0.218 0.000 0.960 99 R CB -0.607 29.558 30.300 -0.224 0.000 0.856 99 R HN 0.653 nan 8.270 nan 0.000 0.436 100 H N 0.503 119.403 119.070 -0.284 0.000 2.423 100 H HA -0.043 4.513 4.556 -0.000 0.000 0.297 100 H C 2.195 177.123 175.328 -0.667 0.000 1.075 100 H CA 1.510 57.243 56.048 -0.524 0.000 1.342 100 H CB 0.060 29.471 29.762 -0.585 0.000 1.395 100 H HN 0.262 nan 8.280 nan 0.000 0.530 101 L N 0.629 121.684 121.223 -0.281 0.000 2.083 101 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 101 L C 2.700 179.602 176.870 0.053 0.000 1.083 101 L CA 1.218 55.974 54.840 -0.140 0.000 0.752 101 L CB -0.241 41.699 42.059 -0.199 0.000 0.899 101 L HN 0.145 nan 8.230 nan 0.000 0.433 102 K N 0.652 121.035 120.400 -0.029 0.000 2.009 102 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 102 K C 2.042 178.664 176.600 0.038 0.000 1.049 102 K CA 1.456 57.756 56.287 0.021 0.000 0.929 102 K CB -0.156 32.325 32.500 -0.031 0.000 0.714 102 K HN 0.184 nan 8.250 nan 0.000 0.440 103 L N 0.132 121.326 121.223 -0.048 0.000 2.265 103 L HA -0.099 4.240 4.340 -0.000 0.000 0.215 103 L C 1.379 178.384 176.870 0.224 0.000 1.117 103 L CA 0.380 55.233 54.840 0.021 0.000 0.782 103 L CB -0.232 41.795 42.059 -0.053 0.000 0.914 103 L HN 0.154 nan 8.230 nan 0.000 0.441 104 F N 0.253 120.283 119.950 0.134 0.000 2.804 104 F HA 0.258 4.785 4.527 -0.000 0.000 0.303 104 F C 1.757 177.619 175.800 0.103 0.000 1.154 104 F CA 0.050 58.140 58.000 0.150 0.000 1.401 104 F CB -0.908 38.234 39.000 0.238 0.000 1.106 104 F HN 0.161 nan 8.300 nan 0.000 0.568 105 G N -0.626 108.313 108.800 0.231 0.000 2.132 105 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.228 105 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.228 105 G C -0.175 174.684 174.900 -0.069 0.000 1.000 105 G CA -0.473 44.657 45.100 0.050 0.000 0.693 105 G HN 0.346 nan 8.290 nan 0.000 0.515 106 Y N -0.741 119.601 120.300 0.071 0.000 2.488 106 Y HA 0.638 5.188 4.550 -0.000 0.000 0.325 106 Y C 0.843 176.758 175.900 0.025 0.000 1.204 106 Y CA -0.620 57.508 58.100 0.048 0.000 1.229 106 Y CB 1.450 39.938 38.460 0.047 0.000 1.274 106 Y HN 0.102 nan 8.280 nan 0.000 0.493 107 Q N 4.543 124.464 119.800 0.202 0.000 2.560 107 Q HA 0.335 4.675 4.340 -0.000 0.000 0.238 107 Q C -2.771 173.292 176.000 0.106 0.000 1.079 107 Q CA -2.247 53.627 55.803 0.119 0.000 0.866 107 Q CB 0.685 29.476 28.738 0.088 0.000 1.153 107 Q HN 0.296 nan 8.270 nan 0.000 0.530 108 P HA 0.290 nan 4.420 nan 0.000 0.279 108 P C -0.887 176.383 177.300 -0.050 0.000 1.252 108 P CA -0.280 62.808 63.100 -0.020 0.000 0.811 108 P CB 1.816 33.467 31.700 -0.082 0.000 1.035 109 T N 1.402 115.883 114.554 -0.122 0.000 2.909 109 T HA 0.602 4.952 4.350 -0.000 0.000 0.299 109 T C -0.153 174.378 174.700 -0.282 0.000 1.073 109 T CA -0.308 61.697 62.100 -0.158 0.000 0.999 109 T CB 0.823 69.629 68.868 -0.103 0.000 1.098 109 T HN 0.214 nan 8.240 nan 0.000 0.477 110 I N 2.079 122.437 120.570 -0.353 0.000 2.646 110 I HA 0.509 4.679 4.170 -0.000 0.000 0.299 110 I C -1.473 174.552 176.117 -0.153 0.000 1.036 110 I CA -1.111 59.943 61.300 -0.411 0.000 1.074 110 I CB 2.006 39.457 38.000 -0.914 0.000 1.258 110 I HN 0.574 nan 8.210 nan 0.000 0.430 111 Y N 6.166 126.366 120.300 -0.166 0.000 2.326 111 Y HA 0.413 4.963 4.550 -0.000 0.000 0.329 111 Y C -1.633 174.353 175.900 0.144 0.000 0.973 111 Y CA -1.001 57.100 58.100 0.002 0.000 1.162 111 Y CB 0.972 39.411 38.460 -0.034 0.000 1.147 111 Y HN 0.426 nan 8.280 nan 0.000 0.456 112 Y N 10.454 130.524 120.300 -0.384 0.000 2.662 112 Y HA 0.434 4.984 4.550 -0.000 0.000 0.358 112 Y C -2.129 173.559 175.900 -0.352 0.000 1.041 112 Y CA -3.411 54.560 58.100 -0.216 0.000 1.184 112 Y CB 0.812 39.367 38.460 0.160 0.000 1.114 112 Y HN 0.465 nan 8.280 nan 0.000 0.650 113 P HA -0.062 nan 4.420 nan 0.000 0.218 113 P C -0.284 176.839 177.300 -0.296 0.000 1.152 113 P CA 1.123 63.948 63.100 -0.458 0.000 0.826 113 P CB 0.653 32.076 31.700 -0.461 0.000 0.790 114 K N 1.115 121.379 120.400 -0.225 0.000 2.507 114 K HA 0.318 4.638 4.320 -0.000 0.000 0.253 114 K C -0.035 176.315 176.600 -0.415 0.000 0.969 114 K CA -0.253 55.909 56.287 -0.207 0.000 0.908 114 K CB 1.731 34.248 32.500 0.027 0.000 1.127 114 K HN 0.170 nan 8.250 nan 0.000 0.437 115 R N 2.916 123.076 120.500 -0.566 0.000 2.246 115 R HA 0.352 4.692 4.340 -0.000 0.000 0.332 115 R C -2.263 173.829 176.300 -0.346 0.000 0.974 115 R CA -1.873 53.797 56.100 -0.717 0.000 0.837 115 R CB 0.518 30.361 30.300 -0.761 0.000 1.145 115 R HN 0.208 nan 8.270 nan 0.000 0.467 116 P HA -0.014 nan 4.420 nan 0.000 0.268 116 P C -0.579 176.675 177.300 -0.078 0.000 1.204 116 P CA -0.241 62.719 63.100 -0.235 0.000 0.768 116 P CB 0.502 31.950 31.700 -0.420 0.000 0.842 117 N N 2.621 121.301 118.700 -0.033 0.000 2.807 117 N HA 0.094 4.834 4.740 -0.000 0.000 0.259 117 N C -0.764 174.785 175.510 0.065 0.000 1.149 117 N CA -0.240 52.819 53.050 0.014 0.000 1.042 117 N CB -0.309 38.171 38.487 -0.011 0.000 1.367 117 N HN 0.204 nan 8.380 nan 0.000 0.516 118 K N 1.989 122.479 120.400 0.151 0.000 2.469 118 K HA 0.312 4.632 4.320 -0.000 0.000 0.254 118 K C -2.038 174.658 176.600 0.160 0.000 0.939 118 K CA -1.874 54.515 56.287 0.170 0.000 0.812 118 K CB 2.384 35.041 32.500 0.261 0.000 1.301 118 K HN 0.099 nan 8.250 nan 0.000 0.433 119 P HA -0.155 nan 4.420 nan 0.000 0.223 119 P C 1.322 178.624 177.300 0.005 0.000 1.151 119 P CA 0.600 63.725 63.100 0.042 0.000 0.787 119 P CB 0.273 31.983 31.700 0.017 0.000 0.788 120 L N -0.030 121.162 121.223 -0.051 0.000 1.978 120 L HA -0.177 4.163 4.340 -0.000 0.000 0.218 120 L C 2.295 179.008 176.870 -0.262 0.000 1.075 120 L CA 2.106 56.805 54.840 -0.235 0.000 0.767 120 L CB -1.751 40.033 42.059 -0.458 0.000 0.890 120 L HN -0.191 nan 8.230 nan 0.000 0.434 121 F N -0.411 119.571 119.950 0.053 0.000 2.206 121 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 121 F C 2.684 178.539 175.800 0.092 0.000 1.090 121 F CA 1.446 59.508 58.000 0.102 0.000 1.323 121 F CB -1.450 37.644 39.000 0.157 0.000 1.028 121 F HN 0.302 nan 8.300 nan 0.000 0.492 122 T N -1.890 112.781 114.554 0.195 0.000 2.951 122 T HA -0.000 4.350 4.350 -0.000 0.000 0.268 122 T C 2.288 177.018 174.700 0.050 0.000 1.073 122 T CA 1.216 63.375 62.100 0.099 0.000 1.134 122 T CB -0.902 67.999 68.868 0.054 0.000 0.884 122 T HN 0.261 nan 8.240 nan 0.000 0.479 123 G N 1.706 110.525 108.800 0.031 0.000 2.404 123 G HA2 0.005 3.965 3.960 -0.000 0.000 0.215 123 G HA3 0.005 3.965 3.960 -0.000 0.000 0.215 123 G C 1.529 176.436 174.900 0.011 0.000 1.174 123 G CA 0.714 45.817 45.100 0.004 0.000 0.780 123 G HN 0.521 nan 8.290 nan 0.000 0.537 124 L N 0.306 121.538 121.223 0.015 0.000 2.013 124 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 124 L C 3.007 179.939 176.870 0.102 0.000 1.073 124 L CA 0.770 55.631 54.840 0.035 0.000 0.753 124 L CB -0.643 41.427 42.059 0.018 0.000 0.890 124 L HN 0.093 nan 8.230 nan 0.000 0.432 125 V N -0.625 119.366 119.914 0.127 0.000 2.343 125 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 125 V C 2.537 178.641 176.094 0.017 0.000 1.051 125 V CA 2.367 64.711 62.300 0.074 0.000 1.036 125 V CB -0.813 30.953 31.823 -0.095 0.000 0.654 125 V HN 0.517 nan 8.190 nan 0.000 0.451 126 T N -0.550 114.006 114.554 0.004 0.000 2.746 126 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 126 T C 1.909 176.625 174.700 0.026 0.000 1.039 126 T CA 1.591 63.690 62.100 -0.001 0.000 1.142 126 T CB -0.266 68.598 68.868 -0.007 0.000 0.866 126 T HN 0.543 nan 8.240 nan 0.000 0.444 127 Q N 0.149 119.966 119.800 0.029 0.000 2.061 127 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 127 Q C 2.727 178.749 176.000 0.036 0.000 0.984 127 Q CA 1.696 57.507 55.803 0.014 0.000 0.846 127 Q CB -0.557 28.174 28.738 -0.012 0.000 0.902 127 Q HN 0.524 nan 8.270 nan 0.000 0.421 128 C N 0.544 119.901 119.300 0.095 0.000 2.446 128 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 128 C C 2.551 177.658 174.990 0.195 0.000 1.275 128 C CA 0.599 59.702 59.018 0.142 0.000 1.727 128 C CB -0.848 27.049 27.740 0.263 0.000 2.010 128 C HN 0.531 nan 8.230 nan 0.000 0.486 129 Q N 0.644 120.583 119.800 0.230 0.000 2.112 129 Q HA -0.120 4.220 4.340 -0.000 0.000 0.206 129 Q C 1.313 177.367 176.000 0.090 0.000 0.987 129 Q CA 1.182 57.083 55.803 0.162 0.000 0.858 129 Q CB -0.031 28.745 28.738 0.064 0.000 0.905 129 Q HN 0.566 nan 8.270 nan 0.000 0.420 133 I N 2.953 123.560 120.570 0.063 0.000 2.321 133 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 133 I C -2.223 173.939 176.117 0.075 0.000 0.998 133 I CA -1.637 59.676 61.300 0.023 0.000 1.227 133 I CB 1.669 39.644 38.000 -0.041 0.000 1.368 133 I HN -0.294 nan 8.210 nan 0.000 0.466 134 P HA 0.253 nan 4.420 nan 0.000 0.285 134 P C -1.062 176.270 177.300 0.053 0.000 1.259 134 P CA -0.223 62.949 63.100 0.120 0.000 0.794 134 P CB 0.573 32.329 31.700 0.093 0.000 0.940 135 F N 2.118 122.109 119.950 0.069 0.000 2.405 135 F HA 0.317 4.844 4.527 -0.000 0.000 0.355 135 F C 0.919 176.796 175.800 0.128 0.000 1.121 135 F CA -0.816 57.244 58.000 0.100 0.000 1.112 135 F CB 0.848 39.907 39.000 0.098 0.000 1.126 135 F HN -0.002 nan 8.300 nan 0.000 0.481 136 L N 2.851 124.256 121.223 0.304 0.000 2.395 136 L HA 0.292 4.632 4.340 -0.000 0.000 0.269 136 L C 1.552 178.622 176.870 0.333 0.000 1.133 136 L CA -0.110 54.881 54.840 0.252 0.000 0.812 136 L CB 0.886 43.034 42.059 0.149 0.000 1.125 136 L HN 0.875 nan 8.230 nan 0.000 0.452 137 G N 1.608 110.531 108.800 0.205 0.000 2.408 137 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.217 137 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.217 137 G C 0.440 175.469 174.900 0.216 0.000 1.150 137 G CA 0.463 45.676 45.100 0.189 0.000 0.776 137 G HN 0.766 nan 8.290 nan 0.000 0.542 141 P HA 0.065 nan 4.420 nan 0.000 0.231 141 P C -0.184 177.105 177.300 -0.018 0.000 1.168 141 P CA 0.971 64.050 63.100 -0.034 0.000 0.779 141 P CB 0.865 32.549 31.700 -0.027 0.000 0.844 142 E N 0.545 120.737 120.200 -0.013 0.000 2.222 142 E HA 0.403 4.753 4.350 -0.000 0.000 0.267 142 E C -2.320 174.280 176.600 -0.000 0.000 0.884 142 E CA -2.453 53.944 56.400 -0.006 0.000 0.764 142 E CB 0.938 30.635 29.700 -0.006 0.000 1.169 142 E HN 0.010 nan 8.360 nan 0.000 0.413 147 D N 1.194 121.609 120.400 0.025 0.000 2.178 147 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 147 D C 1.946 178.225 176.300 -0.035 0.000 0.980 147 D CA 1.500 55.504 54.000 0.007 0.000 0.842 147 D CB 0.177 40.978 40.800 0.001 0.000 0.948 147 D HN 0.574 nan 8.370 nan 0.000 0.472 148 E N -0.070 120.087 120.200 -0.073 0.000 2.170 148 E HA 0.028 4.378 4.350 -0.000 0.000 0.191 148 E C 2.354 178.843 176.600 -0.185 0.000 0.981 148 E CA 0.143 56.483 56.400 -0.101 0.000 0.830 148 E CB 0.199 29.845 29.700 -0.090 0.000 0.775 148 E HN 0.334 nan 8.360 nan 0.000 0.470 149 L N -0.347 120.675 121.223 -0.334 0.000 2.209 149 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 149 L C 0.184 176.634 176.870 -0.700 0.000 1.094 149 L CA 0.683 55.114 54.840 -0.682 0.000 0.790 149 L CB 0.086 41.405 42.059 -1.233 0.000 0.932 149 L HN 0.019 nan 8.230 nan 0.000 0.447 150 Y N -1.015 119.272 120.300 -0.022 0.000 2.346 150 Y HA 0.223 4.773 4.550 -0.000 0.000 0.332 150 Y C 0.803 176.685 175.900 -0.030 0.000 0.985 150 Y CA -1.262 56.823 58.100 -0.025 0.000 1.112 150 Y CB 1.033 39.472 38.460 -0.035 0.000 1.170 150 Y HN -0.086 nan 8.280 nan 0.000 0.447 151 E N 1.948 122.214 120.200 0.110 0.000 2.358 151 E HA 0.031 4.381 4.350 -0.000 0.000 0.195 151 E C -0.534 176.054 176.600 -0.019 0.000 1.010 151 E CA 0.575 56.999 56.400 0.040 0.000 0.856 151 E CB 0.509 30.236 29.700 0.045 0.000 0.795 151 E HN 0.366 nan 8.360 nan 0.000 0.504 152 L N -0.167 121.046 121.223 -0.018 0.000 2.505 152 L HA 0.332 4.672 4.340 -0.000 0.000 0.259 152 L C -1.625 175.191 176.870 -0.089 0.000 0.952 152 L CA -0.839 53.923 54.840 -0.132 0.000 0.840 152 L CB 2.262 44.189 42.059 -0.220 0.000 1.358 152 L HN -0.344 nan 8.230 nan 0.000 0.409 153 V N 4.606 124.456 119.914 -0.106 0.000 2.604 153 V HA 0.628 4.747 4.120 -0.000 0.000 0.305 153 V C -0.638 175.388 176.094 -0.115 0.000 1.043 153 V CA -0.736 61.500 62.300 -0.106 0.000 0.888 153 V CB 2.045 33.825 31.823 -0.071 0.000 0.995 153 V HN 0.528 nan 8.190 nan 0.000 0.429 154 V N 3.232 123.067 119.914 -0.132 0.000 2.398 154 V HA 0.334 4.453 4.120 -0.000 0.000 0.286 154 V C -0.289 175.731 176.094 -0.124 0.000 1.026 154 V CA -0.453 61.772 62.300 -0.125 0.000 0.868 154 V CB 1.775 33.512 31.823 -0.144 0.000 0.982 154 V HN 0.996 nan 8.190 nan 0.000 0.443 155 D N 4.745 125.075 120.400 -0.117 0.000 2.479 155 D HA 0.454 5.094 4.640 -0.000 0.000 0.218 155 D C 0.400 176.604 176.300 -0.160 0.000 1.131 155 D CA -0.243 53.674 54.000 -0.138 0.000 0.916 155 D CB 1.196 41.918 40.800 -0.131 0.000 1.022 155 D HN 0.602 nan 8.370 nan 0.000 0.515 156 A N 4.300 127.012 122.820 -0.180 0.000 2.965 156 A HA 0.311 4.631 4.320 -0.000 0.000 0.304 156 A C 1.245 178.661 177.584 -0.279 0.000 1.214 156 A CA -0.430 51.494 52.037 -0.187 0.000 0.977 156 A CB -0.503 18.398 19.000 -0.164 0.000 1.127 156 A HN 0.657 nan 8.150 nan 0.000 0.572 157 I N -1.073 119.257 120.570 -0.401 0.000 2.272 157 I HA 0.091 4.261 4.170 -0.000 0.000 0.235 157 I C 0.004 175.541 176.117 -0.967 0.000 1.071 157 I CA 0.985 61.819 61.300 -0.778 0.000 1.374 157 I CB -0.011 37.416 38.000 -0.955 0.000 1.121 157 I HN 0.319 nan 8.210 nan 0.000 0.420 158 F N 0.340 120.032 119.950 -0.431 0.000 2.520 158 F HA 0.597 5.124 4.527 -0.000 0.000 0.322 158 F C 0.664 176.324 175.800 -0.234 0.000 1.103 158 F CA -1.318 56.377 58.000 -0.507 0.000 0.926 158 F CB 0.981 39.648 39.000 -0.555 0.000 1.154 158 F HN -0.126 nan 8.300 nan 0.000 0.453 159 G N 1.210 110.037 108.800 0.044 0.000 2.583 159 G HA2 0.330 4.289 3.960 -0.000 0.000 0.280 159 G HA3 0.330 4.289 3.960 -0.000 0.000 0.280 159 G C 0.563 175.560 174.900 0.162 0.000 1.376 159 G CA -0.568 44.600 45.100 0.114 0.000 1.043 159 G HN 0.581 nan 8.290 nan 0.000 0.538 160 F N 0.164 120.191 119.950 0.127 0.000 2.126 160 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 160 F C 2.327 178.219 175.800 0.154 0.000 1.096 160 F CA 1.320 59.397 58.000 0.128 0.000 1.255 160 F CB -0.993 38.064 39.000 0.094 0.000 0.997 160 F HN 0.259 nan 8.300 nan 0.000 0.479 161 S N -0.759 114.572 115.700 -0.614 0.000 2.906 161 S HA 0.160 4.630 4.470 -0.000 0.000 0.234 161 S C -0.090 174.449 174.600 -0.102 0.000 0.973 161 S CA -0.591 57.388 58.200 -0.369 0.000 1.036 161 S CB -1.838 61.007 63.200 -0.592 0.000 0.798 161 S HN 0.272 nan 8.310 nan 0.000 0.498 162 F N 0.883 120.736 119.950 -0.163 0.000 2.458 162 F HA 0.552 5.079 4.527 -0.000 0.000 0.330 162 F C 1.289 177.017 175.800 -0.121 0.000 1.082 162 F CA -0.719 57.175 58.000 -0.178 0.000 0.995 162 F CB 1.837 40.663 39.000 -0.289 0.000 1.170 162 F HN -0.017 nan 8.300 nan 0.000 0.478 163 K N 0.836 121.186 120.400 -0.083 0.000 2.558 163 K HA 0.246 4.566 4.320 -0.000 0.000 0.215 163 K C 0.690 177.266 176.600 -0.040 0.000 1.298 163 K CA 0.148 56.403 56.287 -0.053 0.000 1.008 163 K CB 1.440 33.888 32.500 -0.088 0.000 1.073 163 K HN 0.868 nan 8.250 nan 0.000 0.606 164 G N 1.042 109.814 108.800 -0.046 0.000 2.443 164 G HA2 0.032 3.992 3.960 -0.000 0.000 0.188 164 G HA3 0.032 3.992 3.960 -0.000 0.000 0.188 164 G C -0.565 174.280 174.900 -0.092 0.000 1.654 164 G CA 0.036 45.104 45.100 -0.053 0.000 0.685 164 G HN 0.230 nan 8.290 nan 0.000 0.694 165 D N 0.068 120.455 120.400 -0.022 0.000 2.350 165 D HA 0.399 5.039 4.640 -0.000 0.000 0.238 165 D C -0.187 176.152 176.300 0.065 0.000 0.989 165 D CA -0.857 53.152 54.000 0.016 0.000 0.921 165 D CB 1.799 42.612 40.800 0.022 0.000 1.297 165 D HN 0.136 nan 8.370 nan 0.000 0.490 166 V N 1.928 121.910 119.914 0.112 0.000 2.359 166 V HA 0.103 4.223 4.120 -0.000 0.000 0.248 166 V C 1.125 177.385 176.094 0.276 0.000 1.091 166 V CA -0.032 62.412 62.300 0.240 0.000 1.103 166 V CB -1.407 30.625 31.823 0.349 0.000 1.176 166 V HN 0.312 nan 8.190 nan 0.000 0.488 167 R N 2.783 123.460 120.500 0.294 0.000 2.615 167 R HA 0.271 4.611 4.340 -0.000 0.000 0.270 167 R C 0.446 176.900 176.300 0.257 0.000 1.081 167 R CA -0.696 55.544 56.100 0.233 0.000 1.154 167 R CB 0.744 31.168 30.300 0.207 0.000 1.063 167 R HN 0.565 nan 8.270 nan 0.000 0.519 168 E N 2.450 122.727 120.200 0.129 0.000 2.425 168 E HA -0.013 4.337 4.350 -0.000 0.000 0.258 168 E C -1.537 174.979 176.600 -0.140 0.000 1.151 168 E CA -1.185 55.238 56.400 0.037 0.000 0.958 168 E CB 0.304 30.017 29.700 0.020 0.000 0.968 168 E HN 0.435 nan 8.360 nan 0.000 0.451 169 P HA 0.035 nan 4.420 nan 0.000 0.249 169 P C 0.582 177.713 177.300 -0.281 0.000 1.241 169 P CA 0.466 63.384 63.100 -0.304 0.000 0.781 169 P CB -0.028 31.493 31.700 -0.299 0.000 1.088 170 F N -0.763 119.272 119.950 0.142 0.000 2.367 170 F HA -0.006 4.521 4.527 -0.000 0.000 0.298 170 F C 2.631 178.514 175.800 0.139 0.000 1.094 170 F CA 0.765 58.832 58.000 0.112 0.000 1.409 170 F CB -1.403 37.674 39.000 0.128 0.000 1.064 170 F HN 0.091 nan 8.300 nan 0.000 0.528 171 H N -0.214 119.003 119.070 0.244 0.000 2.319 171 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 171 H C 2.520 177.923 175.328 0.125 0.000 1.092 171 H CA 2.131 58.288 56.048 0.182 0.000 1.302 171 H CB -0.204 29.640 29.762 0.135 0.000 1.373 171 H HN 0.148 nan 8.280 nan 0.000 0.497 172 S N -0.675 115.069 115.700 0.073 0.000 2.387 172 S HA -0.074 4.396 4.470 -0.000 0.000 0.226 172 S C 2.265 176.857 174.600 -0.014 0.000 1.026 172 S CA 1.056 59.266 58.200 0.016 0.000 0.972 172 S CB -0.439 62.805 63.200 0.073 0.000 0.814 172 S HN 0.501 nan 8.310 nan 0.000 0.477 173 I N 1.267 121.858 120.570 0.034 0.000 2.127 173 I HA -0.182 3.987 4.170 -0.000 0.000 0.241 173 I C 2.356 178.487 176.117 0.024 0.000 1.075 173 I CA 1.390 62.722 61.300 0.053 0.000 1.334 173 I CB -0.325 37.761 38.000 0.143 0.000 1.040 173 I HN 0.323 nan 8.210 nan 0.000 0.405 174 L N -0.139 121.098 121.223 0.023 0.000 2.131 174 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 174 L C 2.730 179.581 176.870 -0.033 0.000 1.092 174 L CA 1.388 56.233 54.840 0.008 0.000 0.759 174 L CB -0.491 41.596 42.059 0.046 0.000 0.903 174 L HN 0.335 nan 8.230 nan 0.000 0.435 175 S N -0.375 115.261 115.700 -0.107 0.000 2.368 175 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 175 S C 1.973 176.552 174.600 -0.034 0.000 1.029 175 S CA 1.272 59.411 58.200 -0.101 0.000 0.988 175 S CB -0.216 62.878 63.200 -0.177 0.000 0.838 175 S HN 0.171 nan 8.310 nan 0.000 0.462 176 V N 1.897 121.797 119.914 -0.024 0.000 2.287 176 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 176 V C 2.588 178.684 176.094 0.003 0.000 1.053 176 V CA 1.748 64.044 62.300 -0.007 0.000 1.027 176 V CB -0.930 30.888 31.823 -0.009 0.000 0.646 176 V HN 0.394 nan 8.190 nan 0.000 0.447 177 L N 1.189 122.415 121.223 0.005 0.000 2.081 177 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 177 L C 2.688 179.574 176.870 0.026 0.000 1.080 177 L CA 2.451 57.298 54.840 0.013 0.000 0.754 177 L CB -1.034 41.032 42.059 0.011 0.000 0.893 177 L HN 0.600 nan 8.230 nan 0.000 0.433 178 S N -1.639 114.079 115.700 0.030 0.000 2.515 178 S HA -0.001 4.468 4.470 -0.000 0.000 0.231 178 S C 1.784 176.405 174.600 0.035 0.000 0.987 178 S CA 0.592 58.819 58.200 0.045 0.000 0.936 178 S CB -0.508 62.723 63.200 0.052 0.000 0.766 178 S HN 0.381 nan 8.310 nan 0.000 0.528 179 G N 0.890 109.705 108.800 0.024 0.000 3.088 179 G HA2 0.371 4.331 3.960 -0.000 0.000 0.217 179 G HA3 0.371 4.331 3.960 -0.000 0.000 0.217 179 G C 0.336 175.249 174.900 0.021 0.000 1.159 179 G CA -0.512 44.601 45.100 0.021 0.000 0.760 179 G HN 0.452 nan 8.290 nan 0.000 0.550 180 L N 0.010 121.247 121.223 0.023 0.000 2.473 180 L HA 0.191 4.531 4.340 -0.000 0.000 0.268 180 L C 1.673 178.557 176.870 0.023 0.000 1.215 180 L CA -0.152 54.701 54.840 0.022 0.000 0.823 180 L CB 0.803 42.875 42.059 0.022 0.000 1.099 180 L HN -0.042 nan 8.230 nan 0.000 0.483 181 T N 0.188 114.754 114.554 0.020 0.000 3.040 181 T HA 0.069 4.419 4.350 -0.000 0.000 0.252 181 T C 0.466 175.179 174.700 0.021 0.000 1.064 181 T CA -0.042 62.070 62.100 0.021 0.000 1.110 181 T CB 0.291 69.169 68.868 0.016 0.000 0.921 181 T HN 0.458 nan 8.240 nan 0.000 0.480 182 V N 1.638 121.561 119.914 0.015 0.000 3.003 182 V HA 0.460 4.580 4.120 -0.000 0.000 0.305 182 V C -2.494 173.595 176.094 -0.007 0.000 1.078 182 V CA -2.447 59.854 62.300 0.001 0.000 1.083 182 V CB 0.135 31.957 31.823 -0.002 0.000 1.039 182 V HN 0.016 nan 8.190 nan 0.000 0.481 183 P HA 0.391 nan 4.420 nan 0.000 0.271 183 P C -0.665 176.598 177.300 -0.062 0.000 1.218 183 P CA -0.024 63.056 63.100 -0.032 0.000 0.780 183 P CB 0.769 32.413 31.700 -0.093 0.000 0.901 184 I N 1.247 121.822 120.570 0.008 0.000 2.412 184 I HA 0.515 4.685 4.170 -0.000 0.000 0.296 184 I C 0.239 176.383 176.117 0.045 0.000 0.987 184 I CA -0.933 60.366 61.300 -0.002 0.000 1.180 184 I CB 1.850 39.856 38.000 0.010 0.000 1.340 184 I HN 0.315 nan 8.210 nan 0.000 0.455 185 A N 4.460 127.283 122.820 0.004 0.000 2.304 185 A HA 0.717 5.037 4.320 -0.000 0.000 0.314 185 A C -0.579 176.985 177.584 -0.034 0.000 1.187 185 A CA -0.386 51.675 52.037 0.040 0.000 0.810 185 A CB 1.007 20.034 19.000 0.045 0.000 1.183 185 A HN 0.609 nan 8.150 nan 0.000 0.487 186 S N 1.817 117.483 115.700 -0.057 0.000 2.475 186 S HA 0.555 5.024 4.470 -0.000 0.000 0.298 186 S C -0.183 174.350 174.600 -0.112 0.000 1.119 186 S CA -0.327 57.802 58.200 -0.118 0.000 1.085 186 S CB 0.831 63.915 63.200 -0.192 0.000 1.028 186 S HN 0.585 nan 8.310 nan 0.000 0.489 187 I N 3.001 123.511 120.570 -0.101 0.000 2.312 187 I HA 0.166 4.336 4.170 -0.000 0.000 0.291 187 I C 0.817 176.904 176.117 -0.050 0.000 1.031 187 I CA 0.281 61.540 61.300 -0.068 0.000 1.293 187 I CB 0.833 38.798 38.000 -0.059 0.000 1.403 187 I HN 0.735 nan 8.210 nan 0.000 0.484 188 D N 3.556 123.933 120.400 -0.039 0.000 3.671 188 D HA -0.243 4.396 4.640 -0.000 0.000 0.204 188 D C -0.137 176.142 176.300 -0.035 0.000 1.267 188 D CA 1.783 55.781 54.000 -0.004 0.000 2.305 188 D CB -0.216 40.639 40.800 0.091 0.000 1.237 188 D HN 0.254 nan 8.370 nan 0.000 0.443 189 I N 0.296 120.841 120.570 -0.042 0.000 2.752 189 I HA 0.576 4.745 4.170 -0.000 0.000 0.295 189 I C -1.896 174.108 176.117 -0.188 0.000 1.219 189 I CA -1.253 59.998 61.300 -0.083 0.000 1.030 189 I CB 0.999 39.042 38.000 0.072 0.000 1.259 189 I HN 0.236 nan 8.210 nan 0.000 0.423 190 P HA 0.407 4.827 4.420 -0.000 0.000 0.264 190 P C -0.296 176.815 177.300 -0.316 0.000 1.229 190 P CA 0.010 62.750 63.100 -0.600 0.000 0.780 190 P CB 0.135 30.900 31.700 -1.559 0.000 0.808 191 S N 1.746 117.362 115.700 -0.140 0.000 2.552 191 S HA 0.330 4.800 4.470 -0.000 0.000 0.289 191 S C 1.568 176.291 174.600 0.205 0.000 1.304 191 S CA 0.629 58.857 58.200 0.047 0.000 1.063 191 S CB 0.619 63.742 63.200 -0.129 0.000 0.848 191 S HN 0.941 nan 8.310 nan 0.000 0.499 192 G N 1.653 110.673 108.800 0.366 0.000 2.258 192 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.233 192 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.233 192 G C -0.124 175.040 174.900 0.440 0.000 1.006 192 G CA -0.304 45.021 45.100 0.374 0.000 0.620 192 G HN 0.567 nan 8.290 nan 0.000 0.511 193 W N 1.882 123.256 121.300 0.125 0.000 2.150 193 W HA 0.557 5.217 4.660 -0.000 0.000 0.341 193 W C 0.580 177.163 176.519 0.106 0.000 1.276 193 W CA -0.610 56.798 57.345 0.106 0.000 1.238 193 W CB 0.111 29.641 29.460 0.118 0.000 1.128 193 W HN 0.286 nan 8.180 nan 0.000 0.581 194 D N 0.361 120.931 120.400 0.284 0.000 2.351 194 D HA 0.109 4.749 4.640 -0.000 0.000 0.251 194 D C 0.845 177.304 176.300 0.265 0.000 1.137 194 D CA -0.166 53.960 54.000 0.209 0.000 0.879 194 D CB 1.307 42.177 40.800 0.116 0.000 1.181 194 D HN 0.111 nan 8.370 nan 0.000 0.448 195 V N 3.341 123.400 119.914 0.241 0.000 2.688 195 V HA -0.190 3.930 4.120 -0.000 0.000 0.256 195 V C 1.645 177.890 176.094 0.251 0.000 1.084 195 V CA 1.843 64.298 62.300 0.259 0.000 1.103 195 V CB -0.734 31.238 31.823 0.249 0.000 0.688 195 V HN 0.668 nan 8.190 nan 0.000 0.480 196 E N -0.625 119.707 120.200 0.220 0.000 2.256 196 E HA -0.004 4.346 4.350 -0.000 0.000 0.198 196 E C 1.929 178.682 176.600 0.256 0.000 0.908 196 E CA 0.191 56.718 56.400 0.212 0.000 0.915 196 E CB 0.115 29.910 29.700 0.158 0.000 0.890 196 E HN 0.310 nan 8.360 nan 0.000 0.484 197 K N 0.118 120.636 120.400 0.197 0.000 2.284 197 K HA 0.103 4.423 4.320 -0.000 0.000 0.198 197 K C 0.747 177.301 176.600 -0.078 0.000 1.048 197 K CA 0.905 57.268 56.287 0.126 0.000 0.987 197 K CB 0.716 33.225 32.500 0.015 0.000 0.800 197 K HN 0.264 nan 8.250 nan 0.000 0.486 198 G N 0.482 109.312 108.800 0.049 0.000 2.578 198 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.232 198 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.232 198 G C -1.016 173.628 174.900 -0.426 0.000 1.176 198 G CA -0.133 44.908 45.100 -0.097 0.000 0.968 198 G HN 0.325 nan 8.290 nan 0.000 0.583 199 N N 0.276 118.402 118.700 -0.956 0.000 4.647 199 N HA 0.295 5.035 4.740 -0.000 0.000 0.168 199 N C -2.018 173.046 175.510 -0.742 0.000 1.199 199 N CA -0.055 52.550 53.050 -0.743 0.000 0.960 199 N CB 1.183 39.356 38.487 -0.523 0.000 1.638 199 N HN 0.146 nan 8.380 nan 0.000 0.911 200 P HA -0.066 nan 4.420 nan 0.000 0.217 200 P C 1.036 178.248 177.300 -0.147 0.000 1.150 200 P CA 1.242 64.179 63.100 -0.272 0.000 0.832 200 P CB 0.211 31.797 31.700 -0.191 0.000 0.787 201 S N -1.822 113.808 115.700 -0.115 0.000 2.603 201 S HA 0.208 4.678 4.470 -0.000 0.000 0.220 201 S C 1.299 175.914 174.600 0.024 0.000 0.967 201 S CA 0.103 58.284 58.200 -0.032 0.000 0.920 201 S CB -0.929 62.261 63.200 -0.016 0.000 0.773 201 S HN 0.166 nan 8.310 nan 0.000 0.529 202 G N 2.029 110.850 108.800 0.035 0.000 2.510 202 G HA2 0.582 4.542 3.960 -0.000 0.000 0.280 202 G HA3 0.582 4.542 3.960 -0.000 0.000 0.280 202 G C 0.178 175.279 174.900 0.334 0.000 1.386 202 G CA -1.053 44.176 45.100 0.216 0.000 1.047 202 G HN 0.579 nan 8.290 nan 0.000 0.527 203 I N -2.684 118.134 120.570 0.412 0.000 2.836 203 I HA 0.304 4.474 4.170 -0.000 0.000 0.285 203 I C -0.537 175.835 176.117 0.425 0.000 1.174 203 I CA -0.257 61.221 61.300 0.297 0.000 1.405 203 I CB 0.719 38.807 38.000 0.146 0.000 1.385 203 I HN 0.087 nan 8.210 nan 0.000 0.594 204 Q N 4.952 124.913 119.800 0.269 0.000 2.700 204 Q HA 0.444 4.784 4.340 -0.000 0.000 0.249 204 Q C -2.388 173.714 176.000 0.169 0.000 1.033 204 Q CA -1.667 54.304 55.803 0.280 0.000 0.804 204 Q CB 0.938 29.794 28.738 0.198 0.000 1.164 204 Q HN 0.551 nan 8.270 nan 0.000 0.500 205 P HA -0.004 nan 4.420 nan 0.000 0.268 205 P C 0.401 177.857 177.300 0.260 0.000 1.208 205 P CA 0.083 63.282 63.100 0.165 0.000 0.777 205 P CB 1.105 32.877 31.700 0.120 0.000 0.875 206 D N 0.433 120.993 120.400 0.266 0.000 2.271 206 D HA 0.026 4.666 4.640 -0.000 0.000 0.206 206 D C -0.087 176.545 176.300 0.553 0.000 0.967 206 D CA 0.486 54.687 54.000 0.334 0.000 0.867 206 D CB 0.084 41.088 40.800 0.339 0.000 0.960 206 D HN 0.131 nan 8.370 nan 0.000 0.509 207 L N 0.769 122.293 121.223 0.501 0.000 2.385 207 L HA 0.561 4.901 4.340 -0.000 0.000 0.273 207 L C -1.925 175.039 176.870 0.157 0.000 0.990 207 L CA -1.094 54.014 54.840 0.446 0.000 0.821 207 L CB 1.792 44.092 42.059 0.402 0.000 1.279 207 L HN -0.104 nan 8.230 nan 0.000 0.412 208 L N 5.900 127.060 121.223 -0.104 0.000 2.362 208 L HA 0.666 5.006 4.340 -0.000 0.000 0.275 208 L C -1.243 175.577 176.870 -0.084 0.000 0.998 208 L CA -0.165 54.468 54.840 -0.346 0.000 0.820 208 L CB 1.652 43.062 42.059 -1.082 0.000 1.270 208 L HN 0.605 nan 8.230 nan 0.000 0.415 209 I N 4.120 124.662 120.570 -0.047 0.000 2.371 209 I HA 0.324 4.494 4.170 -0.000 0.000 0.282 209 I C -0.025 176.099 176.117 0.012 0.000 1.031 209 I CA -0.177 61.144 61.300 0.036 0.000 1.180 209 I CB 1.196 39.192 38.000 -0.007 0.000 1.336 209 I HN 0.549 nan 8.210 nan 0.000 0.467 210 S N 6.831 122.573 115.700 0.069 0.000 2.548 210 S HA 0.495 4.964 4.470 -0.000 0.000 0.277 210 S C -0.065 174.509 174.600 -0.043 0.000 1.315 210 S CA -0.468 57.738 58.200 0.009 0.000 1.050 210 S CB 0.706 63.933 63.200 0.045 0.000 0.918 210 S HN 0.366 nan 8.310 nan 0.000 0.497 211 L N 3.193 124.378 121.223 -0.063 0.000 2.282 211 L HA 0.413 4.752 4.340 -0.000 0.000 0.288 211 L C 1.055 177.825 176.870 -0.166 0.000 1.033 211 L CA -0.410 54.378 54.840 -0.087 0.000 0.807 211 L CB 0.997 43.056 42.059 -0.001 0.000 1.209 211 L HN 0.861 nan 8.230 nan 0.000 0.423 212 T N 0.966 115.360 114.554 -0.267 0.000 13.398 212 T HA -0.271 4.078 4.350 -0.000 0.000 0.418 212 T C 0.080 174.627 174.700 -0.254 0.000 1.446 212 T CA 1.301 63.207 62.100 -0.323 0.000 2.363 212 T CB -0.840 67.882 68.868 -0.244 0.000 2.794 212 T HN 0.923 nan 8.240 nan 0.000 0.571 213 A N 1.533 124.209 122.820 -0.240 0.000 2.594 213 A HA 0.747 5.067 4.320 -0.000 0.000 0.291 213 A C -3.261 174.169 177.584 -0.257 0.000 1.105 213 A CA -1.500 50.390 52.037 -0.245 0.000 0.694 213 A CB 1.365 20.232 19.000 -0.222 0.000 1.291 213 A HN 0.266 nan 8.150 nan 0.000 0.410 214 P HA 0.364 nan 4.420 nan 0.000 0.269 214 P C -0.725 176.403 177.300 -0.286 0.000 1.209 214 P CA 0.073 62.941 63.100 -0.386 0.000 0.776 214 P CB 0.435 31.603 31.700 -0.888 0.000 0.876 215 K N 2.024 122.355 120.400 -0.115 0.000 2.106 215 K HA 0.292 4.612 4.320 -0.000 0.000 0.246 215 K C 1.391 178.111 176.600 0.199 0.000 0.987 215 K CA -0.573 55.731 56.287 0.029 0.000 0.904 215 K CB 0.353 32.891 32.500 0.064 0.000 1.071 215 K HN 0.113 nan 8.250 nan 0.000 0.453 216 K N 0.541 121.084 120.400 0.239 0.000 2.063 216 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 216 K C 1.682 178.460 176.600 0.298 0.000 1.048 216 K CA 1.926 58.383 56.287 0.285 0.000 0.928 216 K CB -0.483 32.133 32.500 0.194 0.000 0.713 216 K HN 0.742 nan 8.250 nan 0.000 0.442 217 S N 1.289 117.185 115.700 0.327 0.000 2.392 217 S HA -0.222 4.248 4.470 -0.000 0.000 0.232 217 S C 2.204 177.100 174.600 0.493 0.000 1.041 217 S CA 1.393 59.874 58.200 0.468 0.000 1.026 217 S CB -0.608 62.895 63.200 0.505 0.000 0.845 217 S HN 0.353 nan 8.310 nan 0.000 0.465 218 A N 2.155 125.190 122.820 0.359 0.000 2.148 218 A HA -0.142 4.178 4.320 -0.000 0.000 0.222 218 A C 2.423 180.252 177.584 0.409 0.000 1.161 218 A CA 2.115 54.334 52.037 0.303 0.000 0.662 218 A CB -1.634 17.461 19.000 0.158 0.000 0.799 218 A HN 0.817 nan 8.150 nan 0.000 0.466 219 T N -2.806 111.902 114.554 0.257 0.000 2.867 219 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 219 T C 1.452 176.121 174.700 -0.051 0.000 1.057 219 T CA 1.679 63.762 62.100 -0.028 0.000 1.136 219 T CB -0.660 68.014 68.868 -0.322 0.000 0.874 219 T HN 0.737 nan 8.240 nan 0.000 0.466 220 H N -0.109 119.118 119.070 0.262 0.000 2.556 220 H HA 0.344 4.900 4.556 -0.000 0.000 0.268 220 H C 0.282 175.819 175.328 0.348 0.000 0.996 220 H CA -0.484 55.675 56.048 0.186 0.000 1.157 220 H CB -0.348 29.411 29.762 -0.005 0.000 1.355 220 H HN 0.356 nan 8.280 nan 0.000 0.597 221 F N 2.703 122.894 119.950 0.402 0.000 2.608 221 F HA -0.005 4.521 4.527 -0.000 0.000 0.380 221 F C 1.018 176.944 175.800 0.209 0.000 1.083 221 F CA 0.267 58.469 58.000 0.337 0.000 1.266 221 F CB 0.779 39.843 39.000 0.107 0.000 1.076 221 F HN 0.034 nan 8.300 nan 0.000 0.574 222 T N 2.173 116.367 114.554 -0.600 0.000 3.231 222 T HA 0.409 4.758 4.350 -0.000 0.000 0.292 222 T C 0.580 174.843 174.700 -0.729 0.000 1.001 222 T CA -0.002 61.789 62.100 -0.515 0.000 0.920 222 T CB -0.546 68.225 68.868 -0.162 0.000 1.140 222 T HN 0.729 nan 8.240 nan 0.000 0.525 223 G N 0.999 108.885 108.800 -1.523 0.000 2.580 223 G HA2 0.418 4.377 3.960 -0.000 0.000 0.278 223 G HA3 0.418 4.377 3.960 -0.000 0.000 0.278 223 G C 0.687 175.385 174.900 -0.336 0.000 1.212 223 G CA -1.005 43.702 45.100 -0.655 0.000 0.939 223 G HN 0.299 nan 8.290 nan 0.000 0.513 224 R N -1.175 119.222 120.500 -0.171 0.000 2.148 224 R HA -0.015 4.325 4.340 -0.000 0.000 0.227 224 R C -0.351 175.778 176.300 -0.284 0.000 1.103 224 R CA 0.971 56.859 56.100 -0.352 0.000 0.983 224 R CB -0.079 29.782 30.300 -0.731 0.000 0.874 224 R HN 0.499 nan 8.270 nan 0.000 0.451 225 Y N -0.740 119.776 120.300 0.359 0.000 2.391 225 Y HA 0.353 4.903 4.550 -0.000 0.000 0.341 225 Y C -0.598 175.542 175.900 0.400 0.000 0.965 225 Y CA -1.095 57.200 58.100 0.325 0.000 1.067 225 Y CB 1.475 40.118 38.460 0.305 0.000 1.199 225 Y HN -0.046 nan 8.280 nan 0.000 0.450 226 H N 3.615 122.832 119.070 0.246 0.000 2.906 226 H HA 0.447 5.003 4.556 -0.000 0.000 0.324 226 H C -1.766 173.534 175.328 -0.047 0.000 0.973 226 H CA -0.661 55.393 56.048 0.011 0.000 1.321 226 H CB 0.883 30.615 29.762 -0.050 0.000 1.535 226 H HN 0.767 nan 8.280 nan 0.000 0.518 227 Y N 3.324 123.678 120.300 0.090 0.000 2.487 227 Y HA 0.273 4.823 4.550 -0.000 0.000 0.337 227 Y C -0.666 175.173 175.900 -0.103 0.000 1.076 227 Y CA -1.087 56.983 58.100 -0.050 0.000 1.115 227 Y CB 1.925 40.370 38.460 -0.026 0.000 1.235 227 Y HN 0.480 nan 8.280 nan 0.000 0.468 228 L N 1.903 123.154 121.223 0.047 0.000 2.313 228 L HA 0.899 5.239 4.340 -0.000 0.000 0.283 228 L C -0.295 176.653 176.870 0.130 0.000 1.013 228 L CA 0.105 54.933 54.840 -0.019 0.000 0.816 228 L CB 1.049 43.013 42.059 -0.159 0.000 1.236 228 L HN 0.690 nan 8.230 nan 0.000 0.419 229 G N 1.655 110.494 108.800 0.065 0.000 3.022 229 G HA2 0.542 4.502 3.960 -0.000 0.000 0.284 229 G HA3 0.542 4.502 3.960 -0.000 0.000 0.284 229 G C 0.023 174.837 174.900 -0.143 0.000 1.375 229 G CA -0.502 44.623 45.100 0.040 0.000 0.902 229 G HN 1.391 nan 8.290 nan 0.000 0.538 230 G N -0.822 107.810 108.800 -0.282 0.000 2.326 230 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.286 230 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.286 230 G C 0.469 174.638 174.900 -1.217 0.000 1.096 230 G CA 0.565 45.152 45.100 -0.856 0.000 1.003 230 G HN 0.782 nan 8.290 nan 0.000 0.503 231 R N 0.111 120.168 120.500 -0.738 0.000 3.206 231 R HA 0.396 4.736 4.340 -0.000 0.000 0.209 231 R C 0.527 176.566 176.300 -0.435 0.000 1.632 231 R CA 0.245 55.896 56.100 -0.748 0.000 1.234 231 R CB -0.750 28.842 30.300 -1.180 0.000 1.270 231 R HN 0.828 nan 8.270 nan 0.000 0.665 232 F N -0.283 119.508 119.950 -0.265 0.000 2.895 232 F HA 0.248 4.774 4.527 -0.000 0.000 0.334 232 F C -1.066 174.544 175.800 -0.316 0.000 1.252 232 F CA -1.097 56.716 58.000 -0.311 0.000 1.056 232 F CB -0.407 38.322 39.000 -0.451 0.000 1.311 232 F HN -0.199 nan 8.300 nan 0.000 0.506 233 V N 3.060 122.883 119.914 -0.151 0.000 2.372 233 V HA 0.334 4.454 4.120 -0.000 0.000 0.261 233 V C -1.924 174.138 176.094 -0.054 0.000 1.055 233 V CA -1.669 60.559 62.300 -0.121 0.000 0.930 233 V CB 0.369 32.103 31.823 -0.148 0.000 1.031 233 V HN 0.003 nan 8.190 nan 0.000 0.479 234 P HA -0.006 nan 4.420 nan 0.000 0.259 234 P C -1.686 175.641 177.300 0.044 0.000 1.163 234 P CA -0.638 62.473 63.100 0.018 0.000 0.760 234 P CB 0.147 31.787 31.700 -0.100 0.000 0.762 235 P HA -0.197 nan 4.420 nan 0.000 0.221 235 P C 0.972 178.323 177.300 0.085 0.000 1.145 235 P CA 1.372 64.508 63.100 0.060 0.000 0.795 235 P CB -0.035 31.697 31.700 0.053 0.000 0.775 236 A N 0.391 123.293 122.820 0.137 0.000 1.832 236 A HA -0.155 4.164 4.320 -0.000 0.000 0.214 236 A C 2.244 179.935 177.584 0.179 0.000 1.200 236 A CA 1.373 53.505 52.037 0.159 0.000 0.610 236 A CB -1.679 17.449 19.000 0.213 0.000 0.842 236 A HN 0.130 nan 8.150 nan 0.000 0.444 237 L N 0.356 121.728 121.223 0.248 0.000 2.034 237 L HA -0.293 4.047 4.340 -0.000 0.000 0.217 237 L C 2.515 179.518 176.870 0.222 0.000 1.077 237 L CA 2.878 57.870 54.840 0.253 0.000 0.769 237 L CB -0.642 41.472 42.059 0.093 0.000 0.890 237 L HN 0.706 nan 8.230 nan 0.000 0.435 238 E N -0.548 119.717 120.200 0.108 0.000 2.070 238 E HA -0.350 4.000 4.350 -0.000 0.000 0.197 238 E C 2.293 178.953 176.600 0.101 0.000 1.004 238 E CA 2.017 58.462 56.400 0.077 0.000 0.805 238 E CB -0.279 29.433 29.700 0.020 0.000 0.744 238 E HN 0.547 nan 8.360 nan 0.000 0.451 239 K N 0.894 121.342 120.400 0.080 0.000 2.025 239 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 239 K C 2.327 178.947 176.600 0.033 0.000 1.049 239 K CA 1.722 58.038 56.287 0.048 0.000 0.933 239 K CB -0.163 32.359 32.500 0.036 0.000 0.714 239 K HN 0.017 nan 8.250 nan 0.000 0.438 240 K N -0.471 119.946 120.400 0.028 0.000 2.160 240 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 240 K C 0.517 176.952 176.600 -0.275 0.000 1.047 240 K CA 1.680 57.897 56.287 -0.117 0.000 0.930 240 K CB -0.064 32.353 32.500 -0.138 0.000 0.720 240 K HN 0.314 nan 8.250 nan 0.000 0.450 241 Y N 0.390 120.702 120.300 0.020 0.000 2.681 241 Y HA 0.222 4.772 4.550 -0.000 0.000 0.267 241 Y C -0.304 175.597 175.900 0.001 0.000 1.166 241 Y CA -0.500 57.607 58.100 0.012 0.000 1.209 241 Y CB 0.553 39.017 38.460 0.006 0.000 1.161 241 Y HN 0.077 nan 8.280 nan 0.000 0.534 242 Q N 0.073 119.935 119.800 0.103 0.000 2.437 242 Q HA -0.262 4.077 4.340 -0.000 0.000 0.274 242 Q C 0.930 176.961 176.000 0.051 0.000 1.165 242 Q CA 0.537 56.374 55.803 0.057 0.000 0.925 242 Q CB -1.555 27.209 28.738 0.043 0.000 1.327 242 Q HN 0.668 nan 8.270 nan 0.000 0.505 243 L N -1.030 120.224 121.223 0.051 0.000 2.265 243 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 243 L C 0.731 177.580 176.870 -0.035 0.000 1.117 243 L CA 1.205 56.047 54.840 0.003 0.000 0.782 243 L CB -0.387 41.654 42.059 -0.030 0.000 0.914 243 L HN 0.492 nan 8.230 nan 0.000 0.441 244 N N -0.092 118.587 118.700 -0.036 0.000 2.716 244 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 244 N C -0.446 174.987 175.510 -0.128 0.000 1.033 244 N CA 0.187 53.197 53.050 -0.066 0.000 0.727 244 N CB -1.257 37.204 38.487 -0.044 0.000 0.950 244 N HN 0.241 nan 8.380 nan 0.000 0.541 245 L N 0.497 121.628 121.223 -0.153 0.000 2.490 245 L HA 0.191 4.531 4.340 -0.000 0.000 0.274 245 L C -1.062 175.609 176.870 -0.332 0.000 1.201 245 L CA -1.228 53.458 54.840 -0.257 0.000 0.869 245 L CB -0.127 41.801 42.059 -0.219 0.000 1.123 245 L HN 0.081 nan 8.230 nan 0.000 0.484 246 P HA 0.052 nan 4.420 nan 0.000 0.274 246 P C -0.632 176.326 177.300 -0.570 0.000 1.260 246 P CA -0.541 62.183 63.100 -0.625 0.000 0.793 246 P CB 0.506 31.532 31.700 -1.123 0.000 1.048 247 S N 0.100 115.543 115.700 -0.427 0.000 2.416 247 S HA 0.173 4.642 4.470 -0.000 0.000 0.302 247 S C -0.292 174.193 174.600 -0.193 0.000 1.120 247 S CA -0.132 57.939 58.200 -0.215 0.000 1.067 247 S CB -1.329 61.812 63.200 -0.099 0.000 1.057 247 S HN 0.185 nan 8.310 nan 0.000 0.518 248 Y N 4.508 124.717 120.300 -0.152 0.000 2.802 248 Y HA 0.045 4.595 4.550 -0.000 0.000 0.333 248 Y C -1.444 174.477 175.900 0.035 0.000 1.244 248 Y CA -1.452 56.646 58.100 -0.003 0.000 1.558 248 Y CB -0.325 38.120 38.460 -0.026 0.000 1.233 248 Y HN 0.433 nan 8.280 nan 0.000 0.547 249 P HA -0.012 nan 4.420 nan 0.000 0.271 249 P C 0.166 177.527 177.300 0.100 0.000 1.220 249 P CA 0.289 63.474 63.100 0.142 0.000 0.768 249 P CB 1.061 32.838 31.700 0.128 0.000 0.848 250 D N 3.021 123.460 120.400 0.065 0.000 4.304 250 D HA -0.362 4.278 4.640 -0.000 0.000 0.242 250 D C 0.682 176.999 176.300 0.028 0.000 0.625 250 D CA 2.684 56.708 54.000 0.039 0.000 0.997 250 D CB -2.171 38.646 40.800 0.027 0.000 0.459 250 D HN 0.451 nan 8.370 nan 0.000 0.378 251 T N -3.491 111.074 114.554 0.017 0.000 3.145 251 T HA 0.237 4.587 4.350 -0.000 0.000 0.255 251 T C 0.111 174.802 174.700 -0.015 0.000 1.039 251 T CA -0.377 61.721 62.100 -0.003 0.000 0.928 251 T CB 0.053 68.919 68.868 -0.004 0.000 1.029 251 T HN 0.370 nan 8.240 nan 0.000 0.554 252 E N 1.354 121.560 120.200 0.010 0.000 2.313 252 E HA 0.206 4.556 4.350 -0.000 0.000 0.276 252 E C 0.924 177.484 176.600 -0.067 0.000 1.031 252 E CA -0.377 56.035 56.400 0.019 0.000 0.857 252 E CB 1.301 31.067 29.700 0.109 0.000 1.040 252 E HN 0.566 nan 8.360 nan 0.000 0.408 253 C N 1.432 120.679 119.300 -0.089 0.000 2.688 253 C HA 0.458 4.918 4.460 -0.000 0.000 0.297 253 C C 0.589 175.556 174.990 -0.038 0.000 1.308 253 C CA -0.668 58.223 59.018 -0.211 0.000 1.726 253 C CB -1.435 26.206 27.740 -0.165 0.000 1.982 253 C HN 0.345 nan 8.230 nan 0.000 0.604 254 V N -2.794 117.225 119.914 0.175 0.000 3.012 254 V HA 0.669 4.789 4.120 -0.000 0.000 0.307 254 V C -1.499 174.851 176.094 0.427 0.000 1.166 254 V CA -0.788 61.721 62.300 0.347 0.000 0.974 254 V CB 1.718 33.677 31.823 0.227 0.000 1.040 254 V HN 0.303 nan 8.190 nan 0.000 0.428 255 Y N 2.826 123.238 120.300 0.186 0.000 2.361 255 Y HA 0.682 5.232 4.550 -0.000 0.000 0.337 255 Y C 0.115 175.898 175.900 -0.195 0.000 0.965 255 Y CA -0.804 57.260 58.100 -0.059 0.000 1.091 255 Y CB 1.937 40.195 38.460 -0.338 0.000 1.182 255 Y HN 0.969 nan 8.280 nan 0.000 0.450 256 R N 6.943 126.960 120.500 -0.805 0.000 2.242 256 R HA 0.394 4.734 4.340 -0.000 0.000 0.334 256 R C -0.937 174.947 176.300 -0.693 0.000 1.071 256 R CA -0.152 55.343 56.100 -1.008 0.000 0.922 256 R CB 0.076 29.726 30.300 -1.083 0.000 1.023 256 R HN 0.832 nan 8.270 nan 0.000 0.458 257 L N 2.444 123.428 121.223 -0.398 0.000 2.464 257 L HA 0.207 4.547 4.340 -0.000 0.000 0.224 257 L C 0.708 177.506 176.870 -0.120 0.000 1.219 257 L CA -0.437 54.292 54.840 -0.185 0.000 0.831 257 L CB 0.305 42.194 42.059 -0.283 0.000 1.284 257 L HN 0.603 nan 8.230 nan 0.000 0.522 258 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 258 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 258 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 258 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 258 Q HN 0.000 nan 8.270 nan 0.000 0.481