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 3p2c_1_B DATA FIRST_RESID 43 DATA SEQUENCE DNRPEISNRL FRSNAVEKEI LRVQKLLKNA KLAWXFTNCF PNTLDTTVHF DATA SEQUENCE RKGSDGKPDT FVYTGDIHAX WLRDSGAQVW PYVQLANSDP ELKEXLAGVI DATA SEQUENCE LRQFKCINID PYANAFNDGA IPDGHWXSDL TDXKPELHER KWEIDSLCYP DATA SEQUENCE LRLAYHYWKT TGDASIFNEE WIQAITNVLK TFKEQQRKDG VGPYKFQRKT DATA SEQUENCE ERALDTVSND GLGAPVKPVG LIVSSFRPSD DATTLQFLVP SNFFAVSSLR DATA SEQUENCE KAAEILEKVN KKTALSKECK DLAQEVETAL KKYAVYNHPK YGKIYAFEVD DATA SEQUENCE GFGNHHLXDD ANVPSLLAXP YLGDVNVNDP IYQNTRRFVW SEDNPYFFKG DATA SEQUENCE KAGEGIGGPH IGYDXVWPXS IXXKAFTSQN DAEIKTCIKX LXDTDAGTGF DATA SEQUENCE XHESFHKDNP KKFTRAWFAW QNTLFGELIL KLVNEGKVDL LNSIQ 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 43 D HA 0.000 nan 4.640 nan 0.000 0.175 43 D C 0.000 176.405 176.300 0.175 0.000 2.045 43 D CA 0.000 54.174 54.000 0.290 0.000 0.868 43 D CB 0.000 40.876 40.800 0.126 0.000 0.688 44 N N -0.615 118.090 118.700 0.007 0.000 2.251 44 N HA 0.195 4.912 4.740 -0.040 0.000 0.217 44 N C -0.355 175.231 175.510 0.126 0.000 1.124 44 N CA -0.172 52.908 53.050 0.049 0.000 0.843 44 N CB 0.113 38.570 38.487 -0.049 0.000 1.024 44 N HN 0.226 nan 8.380 nan 0.000 0.501 45 R N 0.974 121.514 120.500 0.068 0.000 2.679 45 R HA 0.232 4.548 4.340 -0.040 0.000 0.269 45 R C -2.049 174.288 176.300 0.061 0.000 1.076 45 R CA -1.128 55.025 56.100 0.089 0.000 1.160 45 R CB -0.311 30.022 30.300 0.055 0.000 1.054 45 R HN 0.003 nan 8.270 nan 0.000 0.507 46 P HA -0.060 nan 4.420 nan 0.000 0.270 46 P C -0.568 176.739 177.300 0.012 0.000 1.227 46 P CA 0.066 63.164 63.100 -0.003 0.000 0.788 46 P CB 0.414 32.098 31.700 -0.026 0.000 0.926 47 E N 0.832 121.037 120.200 0.007 0.000 2.437 47 E HA -0.042 4.284 4.350 -0.040 0.000 0.263 47 E C 1.593 178.198 176.600 0.009 0.000 1.030 47 E CA 0.277 56.684 56.400 0.011 0.000 0.934 47 E CB 0.279 29.983 29.700 0.008 0.000 0.943 47 E HN 0.349 nan 8.360 nan 0.000 0.444 48 I N 1.247 121.823 120.570 0.010 0.000 2.208 48 I HA -0.345 3.801 4.170 -0.040 0.000 0.245 48 I C 2.280 178.397 176.117 0.001 0.000 1.097 48 I CA 1.736 63.039 61.300 0.004 0.000 1.363 48 I CB -0.431 37.570 38.000 0.002 0.000 1.051 48 I HN 0.399 nan 8.210 nan 0.000 0.413 49 S N 0.456 116.158 115.700 0.003 0.000 2.474 49 S HA -0.062 4.384 4.470 -0.040 0.000 0.235 49 S C 1.517 176.123 174.600 0.010 0.000 0.997 49 S CA 0.845 59.048 58.200 0.005 0.000 0.949 49 S CB -0.363 62.841 63.200 0.006 0.000 0.766 49 S HN 0.439 nan 8.310 nan 0.000 0.517 50 N N 1.160 119.864 118.700 0.008 0.000 2.299 50 N HA 0.167 4.883 4.740 -0.040 0.000 0.187 50 N C -0.067 175.452 175.510 0.015 0.000 1.099 50 N CA 0.067 53.123 53.050 0.010 0.000 0.867 50 N CB 0.037 38.521 38.487 -0.005 0.000 0.974 50 N HN 0.482 nan 8.380 nan 0.000 0.477 51 R N 0.878 121.387 120.500 0.014 0.000 2.442 51 R HA 0.164 4.481 4.340 -0.040 0.000 0.291 51 R C 1.305 177.626 176.300 0.034 0.000 1.069 51 R CA -0.066 56.049 56.100 0.025 0.000 1.022 51 R CB 1.016 31.324 30.300 0.014 0.000 0.976 51 R HN 0.069 nan 8.270 nan 0.000 0.443 52 L N 2.312 123.570 121.223 0.059 0.000 2.131 52 L HA 0.068 4.384 4.340 -0.040 0.000 0.206 52 L C 0.515 177.462 176.870 0.128 0.000 1.087 52 L CA 0.986 55.863 54.840 0.061 0.000 0.767 52 L CB 0.068 42.121 42.059 -0.010 0.000 0.917 52 L HN 0.467 nan 8.230 nan 0.000 0.441 53 F N 0.030 119.967 119.950 -0.021 0.000 2.573 53 F HA 0.444 4.948 4.527 -0.039 0.000 0.316 53 F C -0.179 175.581 175.800 -0.067 0.000 1.148 53 F CA -0.897 57.083 58.000 -0.033 0.000 0.940 53 F CB 1.216 40.194 39.000 -0.036 0.000 1.214 53 F HN -0.274 nan 8.300 nan 0.000 0.448 54 R N 4.053 124.179 120.500 -0.624 0.000 2.338 54 R HA 0.584 4.900 4.340 -0.040 0.000 0.317 54 R C -1.291 174.713 176.300 -0.492 0.000 0.968 54 R CA -0.389 55.473 56.100 -0.396 0.000 0.849 54 R CB 1.627 31.756 30.300 -0.285 0.000 1.128 54 R HN 0.656 nan 8.270 nan 0.000 0.448 55 S N 3.144 118.730 115.700 -0.190 0.000 2.498 55 S HA 0.205 4.651 4.470 -0.040 0.000 0.317 55 S C 0.532 175.085 174.600 -0.078 0.000 1.090 55 S CA -0.857 57.281 58.200 -0.104 0.000 1.089 55 S CB 1.125 64.302 63.200 -0.037 0.000 0.997 55 S HN 0.752 nan 8.310 nan 0.000 0.470 56 N N 3.782 122.441 118.700 -0.070 0.000 2.149 56 N HA -0.126 4.590 4.740 -0.040 0.000 0.188 56 N C 1.856 177.368 175.510 0.003 0.000 1.019 56 N CA 1.553 54.583 53.050 -0.034 0.000 0.857 56 N CB -0.415 38.052 38.487 -0.034 0.000 0.997 56 N HN 0.754 nan 8.380 nan 0.000 0.426 57 A N 0.824 123.650 122.820 0.011 0.000 1.929 57 A HA -0.024 4.272 4.320 -0.040 0.000 0.216 57 A C 2.561 180.204 177.584 0.100 0.000 1.176 57 A CA 0.887 52.954 52.037 0.049 0.000 0.628 57 A CB -0.645 18.384 19.000 0.048 0.000 0.816 57 A HN 0.083 nan 8.150 nan 0.000 0.444 58 V N 0.557 120.512 119.914 0.068 0.000 2.287 58 V HA -0.242 3.854 4.120 -0.040 0.000 0.248 58 V C 2.582 178.782 176.094 0.177 0.000 1.053 58 V CA 2.219 64.598 62.300 0.132 0.000 1.027 58 V CB -0.711 31.034 31.823 -0.128 0.000 0.646 58 V HN 0.528 nan 8.190 nan 0.000 0.447 59 E N 0.110 120.362 120.200 0.086 0.000 2.077 59 E HA -0.250 4.076 4.350 -0.040 0.000 0.193 59 E C 2.178 178.846 176.600 0.113 0.000 0.989 59 E CA 1.365 57.819 56.400 0.091 0.000 0.800 59 E CB -0.288 29.436 29.700 0.039 0.000 0.746 59 E HN 0.596 nan 8.360 nan 0.000 0.452 60 K N 0.873 121.329 120.400 0.094 0.000 2.057 60 K HA -0.196 4.100 4.320 -0.040 0.000 0.207 60 K C 2.072 178.738 176.600 0.111 0.000 1.049 60 K CA 1.424 57.761 56.287 0.083 0.000 0.931 60 K CB 0.045 32.580 32.500 0.059 0.000 0.714 60 K HN -0.128 nan 8.250 nan 0.000 0.440 61 E N 0.795 121.093 120.200 0.164 0.000 2.106 61 E HA -0.112 4.214 4.350 -0.040 0.000 0.192 61 E C 1.720 178.456 176.600 0.226 0.000 0.984 61 E CA 1.108 57.617 56.400 0.183 0.000 0.806 61 E CB -0.057 29.804 29.700 0.268 0.000 0.750 61 E HN 0.355 nan 8.360 nan 0.000 0.458 62 I N 0.036 120.805 120.570 0.331 0.000 2.226 62 I HA -0.282 3.865 4.170 -0.040 0.000 0.245 62 I C 2.112 178.360 176.117 0.218 0.000 1.100 62 I CA 0.859 62.398 61.300 0.398 0.000 1.374 62 I CB -0.209 37.993 38.000 0.336 0.000 1.057 62 I HN 0.166 nan 8.210 nan 0.000 0.413 63 L N 0.084 121.393 121.223 0.144 0.000 2.046 63 L HA -0.217 4.099 4.340 -0.040 0.000 0.208 63 L C 2.768 179.667 176.870 0.048 0.000 1.077 63 L CA 1.286 56.178 54.840 0.088 0.000 0.747 63 L CB -0.594 41.505 42.059 0.066 0.000 0.896 63 L HN 0.230 nan 8.230 nan 0.000 0.432 64 R N -0.035 120.486 120.500 0.035 0.000 2.073 64 R HA -0.144 4.172 4.340 -0.040 0.000 0.234 64 R C 2.213 178.474 176.300 -0.064 0.000 1.134 64 R CA 1.522 57.615 56.100 -0.011 0.000 0.952 64 R CB -0.135 30.158 30.300 -0.012 0.000 0.850 64 R HN 0.138 nan 8.270 nan 0.000 0.433 65 V N 0.969 120.812 119.914 -0.118 0.000 2.358 65 V HA -0.231 3.866 4.120 -0.040 0.000 0.246 65 V C 2.300 178.295 176.094 -0.165 0.000 1.047 65 V CA 1.764 63.898 62.300 -0.275 0.000 1.035 65 V CB -0.508 30.881 31.823 -0.724 0.000 0.658 65 V HN 0.431 nan 8.190 nan 0.000 0.452 66 Q N -0.126 119.647 119.800 -0.045 0.000 2.112 66 Q HA -0.222 4.094 4.340 -0.040 0.000 0.206 66 Q C 2.534 178.531 176.000 -0.005 0.000 0.987 66 Q CA 2.167 57.980 55.803 0.017 0.000 0.858 66 Q CB -0.170 28.614 28.738 0.076 0.000 0.905 66 Q HN 0.519 nan 8.270 nan 0.000 0.420 67 K N 0.092 120.482 120.400 -0.015 0.000 2.155 67 K HA -0.002 4.294 4.320 -0.040 0.000 0.203 67 K C 1.945 178.524 176.600 -0.035 0.000 1.052 67 K CA 0.660 56.937 56.287 -0.017 0.000 0.948 67 K CB -0.255 32.238 32.500 -0.012 0.000 0.728 67 K HN 0.305 nan 8.250 nan 0.000 0.448 68 L N 0.004 121.190 121.223 -0.061 0.000 2.179 68 L HA 0.169 4.485 4.340 -0.040 0.000 0.208 68 L C 0.839 177.667 176.870 -0.070 0.000 1.096 68 L CA 0.531 55.328 54.840 -0.071 0.000 0.779 68 L CB -0.177 41.822 42.059 -0.100 0.000 0.922 68 L HN 0.130 nan 8.230 nan 0.000 0.443 69 L N 0.663 121.840 121.223 -0.075 0.000 2.290 69 L HA 0.146 4.462 4.340 -0.040 0.000 0.284 69 L C 0.979 177.833 176.870 -0.025 0.000 1.078 69 L CA -0.377 54.428 54.840 -0.059 0.000 0.815 69 L CB 1.023 43.040 42.059 -0.069 0.000 1.162 69 L HN -0.015 nan 8.230 nan 0.000 0.435 70 K N 1.014 121.401 120.400 -0.022 0.000 2.262 70 K HA 0.050 4.346 4.320 -0.040 0.000 0.200 70 K C 0.630 177.230 176.600 -0.001 0.000 1.049 70 K CA 0.306 56.586 56.287 -0.011 0.000 0.979 70 K CB -0.061 32.430 32.500 -0.015 0.000 0.773 70 K HN 0.472 nan 8.250 nan 0.000 0.474 71 N N 1.519 120.222 118.700 0.005 0.000 2.405 71 N HA 0.052 4.768 4.740 -0.040 0.000 0.260 71 N C 0.659 176.194 175.510 0.043 0.000 1.152 71 N CA 0.194 53.256 53.050 0.020 0.000 0.948 71 N CB 1.373 39.877 38.487 0.027 0.000 1.111 71 N HN 0.020 nan 8.380 nan 0.000 0.485 72 A N 4.926 127.764 122.820 0.030 0.000 1.902 72 A HA -0.186 4.110 4.320 -0.040 0.000 0.217 72 A C 2.110 179.751 177.584 0.095 0.000 1.181 72 A CA 1.511 53.571 52.037 0.039 0.000 0.623 72 A CB -0.314 18.676 19.000 -0.017 0.000 0.818 72 A HN 0.807 nan 8.150 nan 0.000 0.443 73 K N -0.873 119.577 120.400 0.083 0.000 2.057 73 K HA -0.116 4.180 4.320 -0.040 0.000 0.207 73 K C 1.873 178.644 176.600 0.284 0.000 1.049 73 K CA 1.442 57.838 56.287 0.182 0.000 0.931 73 K CB -0.283 32.283 32.500 0.110 0.000 0.714 73 K HN 0.306 nan 8.250 nan 0.000 0.440 74 L N 0.998 122.338 121.223 0.195 0.000 2.017 74 L HA -0.044 4.272 4.340 -0.040 0.000 0.208 74 L C 2.220 179.242 176.870 0.254 0.000 1.073 74 L CA 2.091 57.064 54.840 0.222 0.000 0.745 74 L CB -0.866 41.278 42.059 0.143 0.000 0.894 74 L HN 0.258 nan 8.230 nan 0.000 0.432 75 A N -1.164 121.776 122.820 0.200 0.000 1.908 75 A HA -0.222 4.075 4.320 -0.040 0.000 0.218 75 A C 1.273 179.038 177.584 0.302 0.000 1.181 75 A CA 1.180 53.343 52.037 0.209 0.000 0.627 75 A CB -1.237 17.845 19.000 0.137 0.000 0.818 75 A HN 0.610 nan 8.150 nan 0.000 0.445 79 T N 1.887 116.508 114.554 0.111 0.000 2.746 79 T HA -0.113 4.213 4.350 -0.040 0.000 0.267 79 T C 1.416 176.049 174.700 -0.112 0.000 1.039 79 T CA 1.909 64.027 62.100 0.029 0.000 1.142 79 T CB -0.351 68.580 68.868 0.104 0.000 0.866 79 T HN 0.238 nan 8.240 nan 0.000 0.444 80 N N 0.578 119.103 118.700 -0.292 0.000 2.120 80 N HA -0.044 4.672 4.740 -0.040 0.000 0.188 80 N C 1.994 177.428 175.510 -0.127 0.000 1.024 80 N CA 0.975 53.784 53.050 -0.402 0.000 0.852 80 N CB -0.642 37.189 38.487 -1.093 0.000 1.003 80 N HN 0.409 nan 8.380 nan 0.000 0.424 81 C N -0.343 118.890 119.300 -0.111 0.000 2.541 81 C HA 0.164 4.601 4.460 -0.040 0.000 0.284 81 C C 2.467 177.535 174.990 0.131 0.000 1.341 81 C CA -0.647 58.422 59.018 0.085 0.000 1.732 81 C CB -1.223 26.600 27.740 0.139 0.000 2.126 81 C HN 0.319 nan 8.230 nan 0.000 0.505 82 F N 3.628 123.443 119.950 -0.224 0.000 2.126 82 F HA -0.049 4.454 4.527 -0.039 0.000 0.299 82 F C -0.594 175.265 175.800 0.100 0.000 1.096 82 F CA 1.509 59.385 58.000 -0.207 0.000 1.255 82 F CB -1.265 37.281 39.000 -0.756 0.000 0.997 82 F HN 0.194 nan 8.300 nan 0.000 0.479 83 P HA -0.036 nan 4.420 nan 0.000 0.261 83 P C 0.976 178.329 177.300 0.088 0.000 1.268 83 P CA 0.495 63.566 63.100 -0.049 0.000 0.833 83 P CB -0.512 31.171 31.700 -0.027 0.000 1.231 84 N N 0.586 119.384 118.700 0.163 0.000 2.149 84 N HA -0.113 4.603 4.740 -0.040 0.000 0.188 84 N C 1.268 176.934 175.510 0.261 0.000 1.019 84 N CA 1.497 54.688 53.050 0.235 0.000 0.857 84 N CB -0.120 38.557 38.487 0.316 0.000 0.997 84 N HN -0.022 nan 8.380 nan 0.000 0.426 85 T N 1.867 116.578 114.554 0.261 0.000 2.652 85 T HA -0.093 4.233 4.350 -0.040 0.000 0.267 85 T C 2.009 176.841 174.700 0.221 0.000 1.039 85 T CA 1.071 63.329 62.100 0.263 0.000 1.153 85 T CB -0.158 68.872 68.868 0.270 0.000 0.863 85 T HN 0.207 nan 8.240 nan 0.000 0.428 86 L N 0.725 122.048 121.223 0.168 0.000 2.056 86 L HA -0.085 4.231 4.340 -0.040 0.000 0.207 86 L C 2.496 179.455 176.870 0.147 0.000 1.078 86 L CA 1.106 56.017 54.840 0.119 0.000 0.749 86 L CB -0.682 41.385 42.059 0.013 0.000 0.901 86 L HN 0.166 nan 8.230 nan 0.000 0.433 87 D N -0.205 120.270 120.400 0.124 0.000 2.149 87 D HA -0.159 4.457 4.640 -0.040 0.000 0.198 87 D C 2.032 178.410 176.300 0.129 0.000 0.990 87 D CA 2.168 56.233 54.000 0.107 0.000 0.839 87 D CB -0.043 40.813 40.800 0.094 0.000 0.948 87 D HN 0.446 nan 8.370 nan 0.000 0.460 88 T N -4.492 110.191 114.554 0.215 0.000 2.986 88 T HA 0.088 4.414 4.350 -0.040 0.000 0.264 88 T C 1.430 176.411 174.700 0.469 0.000 0.964 88 T CA 0.714 63.000 62.100 0.311 0.000 0.895 88 T CB 0.340 69.430 68.868 0.369 0.000 1.163 88 T HN 0.126 nan 8.240 nan 0.000 0.517 89 T N -0.915 113.853 114.554 0.356 0.000 3.009 89 T HA 0.414 4.741 4.350 -0.040 0.000 0.267 89 T C 0.104 174.975 174.700 0.285 0.000 0.942 89 T CA -0.113 62.215 62.100 0.381 0.000 0.883 89 T CB 0.181 69.235 68.868 0.310 0.000 1.192 89 T HN 0.136 nan 8.240 nan 0.000 0.524 90 V N 3.311 123.298 119.914 0.122 0.000 2.383 90 V HA 0.414 4.510 4.120 -0.040 0.000 0.275 90 V C -0.610 175.467 176.094 -0.029 0.000 1.036 90 V CA -0.726 61.613 62.300 0.065 0.000 0.889 90 V CB 0.803 32.625 31.823 -0.001 0.000 0.985 90 V HN 0.509 nan 8.190 nan 0.000 0.459 91 H N 5.264 124.481 119.070 0.245 0.000 2.725 91 H HA 0.281 4.814 4.556 -0.039 0.000 0.283 91 H C -0.832 174.634 175.328 0.230 0.000 1.110 91 H CA -0.328 55.879 56.048 0.265 0.000 1.289 91 H CB 1.280 31.210 29.762 0.280 0.000 1.400 91 H HN 0.593 nan 8.280 nan 0.000 0.493 92 F N 5.821 125.892 119.950 0.202 0.000 2.404 92 F HA 0.403 4.906 4.527 -0.039 0.000 0.345 92 F C 0.026 175.920 175.800 0.156 0.000 1.110 92 F CA -0.587 57.498 58.000 0.142 0.000 1.130 92 F CB 0.500 39.603 39.000 0.171 0.000 1.129 92 F HN 0.478 nan 8.300 nan 0.000 0.500 93 R N 3.866 123.835 120.500 -0.885 0.000 2.781 93 R HA 0.486 4.803 4.340 -0.040 0.000 0.268 93 R C -1.735 174.088 176.300 -0.796 0.000 1.047 93 R CA -1.078 54.592 56.100 -0.716 0.000 0.925 93 R CB 0.909 31.064 30.300 -0.242 0.000 1.246 93 R HN 0.390 nan 8.270 nan 0.000 0.456 94 K N 0.607 120.769 120.400 -0.397 0.000 2.185 94 K HA 0.431 4.727 4.320 -0.040 0.000 0.269 94 K C 0.288 176.809 176.600 -0.131 0.000 0.987 94 K CA -0.394 55.762 56.287 -0.219 0.000 0.865 94 K CB 1.902 34.339 32.500 -0.104 0.000 1.090 94 K HN 0.795 nan 8.250 nan 0.000 0.450 95 G N 0.423 109.166 108.800 -0.095 0.000 2.621 95 G HA2 0.285 4.221 3.960 -0.040 0.000 0.271 95 G HA3 0.285 4.221 3.960 -0.040 0.000 0.271 95 G C 1.256 176.135 174.900 -0.035 0.000 1.236 95 G CA 0.200 45.265 45.100 -0.058 0.000 0.958 95 G HN 0.628 nan 8.290 nan 0.000 0.512 96 S N -0.290 115.396 115.700 -0.023 0.000 2.402 96 S HA -0.173 4.273 4.470 -0.040 0.000 0.233 96 S C 1.686 176.281 174.600 -0.007 0.000 1.030 96 S CA 2.254 60.446 58.200 -0.013 0.000 1.003 96 S CB -0.400 62.795 63.200 -0.008 0.000 0.813 96 S HN 0.665 nan 8.310 nan 0.000 0.477 97 D N -1.084 119.312 120.400 -0.006 0.000 2.340 97 D HA 0.341 4.957 4.640 -0.040 0.000 0.220 97 D C 1.225 177.526 176.300 0.002 0.000 1.039 97 D CA 0.708 54.709 54.000 0.001 0.000 0.866 97 D CB -0.732 40.072 40.800 0.006 0.000 0.913 97 D HN 0.659 nan 8.370 nan 0.000 0.523 98 G N 0.065 108.862 108.800 -0.005 0.000 2.184 98 G HA2 -0.339 3.597 3.960 -0.040 0.000 0.264 98 G HA3 -0.339 3.597 3.960 -0.040 0.000 0.264 98 G C 0.223 175.126 174.900 0.005 0.000 0.975 98 G CA 0.270 45.370 45.100 0.001 0.000 0.642 98 G HN 0.458 nan 8.290 nan 0.000 0.536 99 K N 1.635 122.033 120.400 -0.002 0.000 2.185 99 K HA 0.410 4.707 4.320 -0.040 0.000 0.271 99 K C -2.054 174.537 176.600 -0.015 0.000 1.013 99 K CA -1.498 54.791 56.287 0.003 0.000 0.943 99 K CB 1.038 33.538 32.500 -0.001 0.000 0.998 99 K HN 0.109 nan 8.250 nan 0.000 0.468 100 P HA -0.006 nan 4.420 nan 0.000 0.269 100 P C -1.069 176.205 177.300 -0.044 0.000 1.209 100 P CA 0.201 63.321 63.100 0.033 0.000 0.776 100 P CB 0.585 32.423 31.700 0.230 0.000 0.876 101 D N 0.400 120.720 120.400 -0.134 0.000 2.966 101 D HA 0.360 4.977 4.640 -0.040 0.000 0.222 101 D C -1.488 174.768 176.300 -0.072 0.000 1.292 101 D CA -0.262 53.681 54.000 -0.095 0.000 0.907 101 D CB 1.096 41.838 40.800 -0.096 0.000 1.621 101 D HN 0.086 nan 8.370 nan 0.000 0.557 102 T N 3.436 117.997 114.554 0.011 0.000 2.881 102 T HA 0.364 4.690 4.350 -0.040 0.000 0.291 102 T C -0.940 173.790 174.700 0.049 0.000 0.990 102 T CA -0.433 61.713 62.100 0.077 0.000 0.976 102 T CB 0.320 69.233 68.868 0.075 0.000 0.970 102 T HN 0.238 nan 8.240 nan 0.000 0.438 103 F N 3.483 123.418 119.950 -0.025 0.000 2.394 103 F HA 0.622 5.124 4.527 -0.042 0.000 0.340 103 F C -0.423 175.329 175.800 -0.079 0.000 1.105 103 F CA -0.567 57.370 58.000 -0.105 0.000 1.124 103 F CB 0.958 39.857 39.000 -0.169 0.000 1.145 103 F HN 0.251 nan 8.300 nan 0.000 0.505 104 V N 6.747 126.334 119.914 -0.545 0.000 2.409 104 V HA 0.250 4.346 4.120 -0.040 0.000 0.290 104 V C -0.808 175.077 176.094 -0.348 0.000 1.017 104 V CA -0.948 61.197 62.300 -0.257 0.000 0.841 104 V CB 0.689 32.398 31.823 -0.189 0.000 1.003 104 V HN 0.555 nan 8.190 nan 0.000 0.426 105 Y N 2.126 122.463 120.300 0.062 0.000 2.300 105 Y HA 0.267 4.792 4.550 -0.042 0.000 0.328 105 Y C 2.057 177.935 175.900 -0.038 0.000 1.270 105 Y CA 0.386 58.505 58.100 0.031 0.000 1.352 105 Y CB 1.252 39.774 38.460 0.103 0.000 1.286 105 Y HN 0.747 nan 8.280 nan 0.000 0.536 106 T N -2.054 112.550 114.554 0.083 0.000 3.023 106 T HA 0.379 4.705 4.350 -0.040 0.000 0.266 106 T C 1.045 175.583 174.700 -0.270 0.000 1.093 106 T CA 0.783 62.840 62.100 -0.072 0.000 1.129 106 T CB -0.436 68.304 68.868 -0.212 0.000 0.899 106 T HN 1.099 nan 8.240 nan 0.000 0.491 107 G N 2.278 110.749 108.800 -0.549 0.000 2.460 107 G HA2 -0.175 3.762 3.960 -0.040 0.000 0.208 107 G HA3 -0.175 3.762 3.960 -0.040 0.000 0.208 107 G C -0.054 173.950 174.900 -1.494 0.000 1.185 107 G CA 0.369 44.456 45.100 -1.687 0.000 1.262 107 G HN 0.512 nan 8.290 nan 0.000 0.522 108 D N 1.079 120.899 120.400 -0.967 0.000 2.363 108 D HA 0.216 4.832 4.640 -0.040 0.000 0.226 108 D C 0.952 177.132 176.300 -0.200 0.000 1.020 108 D CA 0.403 54.217 54.000 -0.311 0.000 0.892 108 D CB -0.104 40.699 40.800 0.005 0.000 0.900 108 D HN 0.592 nan 8.370 nan 0.000 0.531 109 I N 0.663 121.080 120.570 -0.254 0.000 2.355 109 I HA 0.140 4.286 4.170 -0.040 0.000 0.288 109 I C -0.467 175.651 176.117 0.002 0.000 0.999 109 I CA -1.078 60.161 61.300 -0.101 0.000 1.163 109 I CB 1.202 39.118 38.000 -0.140 0.000 1.316 109 I HN -0.136 nan 8.210 nan 0.000 0.454 110 H N 6.385 125.420 119.070 -0.058 0.000 2.970 110 H HA 0.630 5.162 4.556 -0.041 0.000 0.226 110 H C -0.341 175.119 175.328 0.220 0.000 1.909 110 H CA -0.014 56.030 56.048 -0.007 0.000 1.388 110 H CB -0.038 29.646 29.762 -0.130 0.000 1.773 110 H HN 0.739 nan 8.280 nan 0.000 0.559 114 L N 1.692 123.014 121.223 0.164 0.000 2.042 114 L HA -0.237 4.079 4.340 -0.040 0.000 0.210 114 L C 2.586 179.447 176.870 -0.015 0.000 1.076 114 L CA 1.938 56.816 54.840 0.063 0.000 0.749 114 L CB -0.457 41.672 42.059 0.116 0.000 0.893 114 L HN 0.452 nan 8.230 nan 0.000 0.432 115 R N 0.514 121.000 120.500 -0.024 0.000 2.075 115 R HA -0.199 4.118 4.340 -0.040 0.000 0.230 115 R C 1.874 177.654 176.300 -0.867 0.000 1.140 115 R CA 2.366 58.167 56.100 -0.499 0.000 0.928 115 R CB -0.297 29.793 30.300 -0.350 0.000 0.834 115 R HN 0.241 nan 8.270 nan 0.000 0.429 116 D N 0.186 120.242 120.400 -0.572 0.000 2.123 116 D HA -0.172 4.444 4.640 -0.040 0.000 0.196 116 D C 2.086 178.151 176.300 -0.391 0.000 0.992 116 D CA 2.021 55.656 54.000 -0.608 0.000 0.833 116 D CB -0.206 40.473 40.800 -0.202 0.000 0.954 116 D HN 0.421 nan 8.370 nan 0.000 0.455 117 S N -0.263 115.302 115.700 -0.225 0.000 2.368 117 S HA -0.084 4.362 4.470 -0.040 0.000 0.225 117 S C 2.290 176.801 174.600 -0.148 0.000 1.030 117 S CA 1.205 59.305 58.200 -0.166 0.000 0.999 117 S CB -1.043 62.050 63.200 -0.177 0.000 0.844 117 S HN 0.286 nan 8.310 nan 0.000 0.459 118 G N 1.047 109.743 108.800 -0.172 0.000 2.448 118 G HA2 0.161 4.097 3.960 -0.040 0.000 0.219 118 G HA3 0.161 4.097 3.960 -0.040 0.000 0.219 118 G C 1.524 176.434 174.900 0.018 0.000 1.127 118 G CA 0.708 45.795 45.100 -0.021 0.000 0.766 118 G HN 0.792 nan 8.290 nan 0.000 0.552 119 A N -0.010 122.645 122.820 -0.274 0.000 1.984 119 A HA 0.154 4.450 4.320 -0.040 0.000 0.214 119 A C 2.223 179.819 177.584 0.020 0.000 1.173 119 A CA 1.219 53.163 52.037 -0.155 0.000 0.673 119 A CB -0.171 18.475 19.000 -0.590 0.000 0.830 119 A HN 0.376 nan 8.150 nan 0.000 0.453 120 Q N -0.216 119.546 119.800 -0.063 0.000 2.170 120 Q HA -0.113 4.204 4.340 -0.040 0.000 0.203 120 Q C 1.772 177.743 176.000 -0.049 0.000 0.976 120 Q CA 1.885 57.699 55.803 0.017 0.000 0.858 120 Q CB -0.206 28.549 28.738 0.028 0.000 0.907 120 Q HN 0.723 nan 8.270 nan 0.000 0.433 121 V N -3.657 116.253 119.914 -0.007 0.000 3.578 121 V HA 0.047 4.144 4.120 -0.040 0.000 0.290 121 V C 1.512 177.605 176.094 -0.001 0.000 1.376 121 V CA -0.323 61.956 62.300 -0.036 0.000 1.083 121 V CB -0.696 31.199 31.823 0.120 0.000 0.911 121 V HN 0.462 nan 8.190 nan 0.000 0.433 122 W N 3.336 124.597 121.300 -0.064 0.000 2.302 122 W HA -0.089 4.547 4.660 -0.039 0.000 0.320 122 W C -0.937 175.641 176.519 0.097 0.000 1.241 122 W CA 2.726 60.116 57.345 0.075 0.000 1.264 122 W CB -1.369 28.165 29.460 0.125 0.000 1.154 122 W HN 0.379 nan 8.180 nan 0.000 0.483 123 P HA -0.135 nan 4.420 nan 0.000 0.237 123 P C 0.662 178.038 177.300 0.128 0.000 1.178 123 P CA 1.284 64.421 63.100 0.063 0.000 0.766 123 P CB -0.593 31.284 31.700 0.294 0.000 0.876 124 Y N -0.727 119.628 120.300 0.092 0.000 2.475 124 Y HA -0.030 4.496 4.550 -0.040 0.000 0.289 124 Y C 2.524 178.418 175.900 -0.009 0.000 1.121 124 Y CA -0.387 57.738 58.100 0.042 0.000 1.257 124 Y CB -1.634 36.808 38.460 -0.030 0.000 1.026 124 Y HN -0.235 nan 8.280 nan 0.000 0.555 125 V N 1.350 121.285 119.914 0.036 0.000 2.380 125 V HA -0.352 3.745 4.120 -0.040 0.000 0.251 125 V C 2.346 178.341 176.094 -0.165 0.000 1.063 125 V CA 2.335 64.558 62.300 -0.128 0.000 1.055 125 V CB -0.920 30.673 31.823 -0.383 0.000 0.657 125 V HN 0.548 nan 8.190 nan 0.000 0.455 126 Q N 0.044 119.795 119.800 -0.082 0.000 2.439 126 Q HA -0.099 4.217 4.340 -0.040 0.000 0.211 126 Q C 1.744 177.745 176.000 0.003 0.000 0.978 126 Q CA 1.488 57.266 55.803 -0.042 0.000 0.897 126 Q CB -0.289 28.470 28.738 0.034 0.000 0.956 126 Q HN 0.600 nan 8.270 nan 0.000 0.483 127 L N -0.154 121.100 121.223 0.051 0.000 2.640 127 L HA 0.311 4.627 4.340 -0.040 0.000 0.230 127 L C 2.179 179.056 176.870 0.011 0.000 1.123 127 L CA 0.205 55.081 54.840 0.060 0.000 0.900 127 L CB -0.045 42.094 42.059 0.133 0.000 1.146 127 L HN 0.211 nan 8.230 nan 0.000 0.484 128 A N 0.547 123.350 122.820 -0.028 0.000 2.015 128 A HA -0.147 4.149 4.320 -0.040 0.000 0.219 128 A C 1.882 179.427 177.584 -0.065 0.000 1.163 128 A CA 1.303 53.314 52.037 -0.044 0.000 0.646 128 A CB -0.323 18.630 19.000 -0.079 0.000 0.806 128 A HN 0.387 nan 8.150 nan 0.000 0.448 129 N N 0.344 118.993 118.700 -0.085 0.000 2.459 129 N HA -0.087 4.629 4.740 -0.040 0.000 0.181 129 N C 1.604 177.084 175.510 -0.050 0.000 1.046 129 N CA 1.416 54.416 53.050 -0.083 0.000 0.904 129 N CB -0.125 38.303 38.487 -0.097 0.000 0.964 129 N HN 0.637 nan 8.380 nan 0.000 0.444 130 S N -1.408 114.274 115.700 -0.031 0.000 2.540 130 S HA 0.100 4.547 4.470 -0.040 0.000 0.218 130 S C 0.043 174.635 174.600 -0.012 0.000 0.977 130 S CA -0.307 57.883 58.200 -0.017 0.000 0.918 130 S CB 0.545 63.742 63.200 -0.005 0.000 0.806 130 S HN -0.024 nan 8.310 nan 0.000 0.496 131 D N 1.032 121.424 120.400 -0.014 0.000 2.328 131 D HA 0.383 4.999 4.640 -0.040 0.000 0.243 131 D C -2.509 173.785 176.300 -0.011 0.000 1.324 131 D CA -1.849 52.145 54.000 -0.010 0.000 0.966 131 D CB 1.822 42.621 40.800 -0.001 0.000 1.324 131 D HN -0.130 nan 8.370 nan 0.000 0.549 132 P HA -0.120 nan 4.420 nan 0.000 0.216 132 P C 1.036 178.326 177.300 -0.016 0.000 1.150 132 P CA 1.135 64.229 63.100 -0.010 0.000 0.843 132 P CB 0.555 32.251 31.700 -0.008 0.000 0.787 133 E N -1.109 119.076 120.200 -0.024 0.000 2.072 133 E HA -0.157 4.169 4.350 -0.040 0.000 0.191 133 E C 1.889 178.503 176.600 0.024 0.000 0.985 133 E CA 0.635 57.013 56.400 -0.038 0.000 0.801 133 E CB -0.641 29.018 29.700 -0.068 0.000 0.750 133 E HN 0.087 nan 8.360 nan 0.000 0.452 134 L N 1.781 123.042 121.223 0.063 0.000 2.017 134 L HA -0.211 4.105 4.340 -0.040 0.000 0.208 134 L C 2.234 179.088 176.870 -0.027 0.000 1.073 134 L CA 1.900 56.769 54.840 0.048 0.000 0.745 134 L CB -0.311 41.767 42.059 0.033 0.000 0.894 134 L HN -0.084 nan 8.230 nan 0.000 0.432 135 K N -0.059 120.346 120.400 0.008 0.000 2.032 135 K HA -0.197 4.099 4.320 -0.040 0.000 0.209 135 K C 0.889 177.536 176.600 0.078 0.000 1.048 135 K CA 1.348 57.680 56.287 0.074 0.000 0.927 135 K CB -0.288 32.240 32.500 0.047 0.000 0.712 135 K HN 0.707 nan 8.250 nan 0.000 0.441 139 A N 0.838 123.435 122.820 -0.373 0.000 1.940 139 A HA -0.069 4.227 4.320 -0.040 0.000 0.219 139 A C 2.123 179.520 177.584 -0.310 0.000 1.176 139 A CA 2.335 54.050 52.037 -0.537 0.000 0.631 139 A CB -1.110 17.709 19.000 -0.303 0.000 0.814 139 A HN 0.475 nan 8.150 nan 0.000 0.446 140 G N -0.714 108.017 108.800 -0.114 0.000 2.432 140 G HA2 -0.075 3.861 3.960 -0.040 0.000 0.219 140 G HA3 -0.075 3.861 3.960 -0.040 0.000 0.219 140 G C 1.478 176.302 174.900 -0.126 0.000 1.135 140 G CA 1.172 46.248 45.100 -0.040 0.000 0.767 140 G HN 0.325 nan 8.290 nan 0.000 0.550 141 V N 1.110 120.925 119.914 -0.165 0.000 2.261 141 V HA -0.161 3.935 4.120 -0.040 0.000 0.246 141 V C 2.777 178.691 176.094 -0.299 0.000 1.047 141 V CA 1.654 63.834 62.300 -0.200 0.000 1.015 141 V CB -0.424 31.300 31.823 -0.166 0.000 0.642 141 V HN 0.385 nan 8.190 nan 0.000 0.446 142 I N -0.415 119.913 120.570 -0.404 0.000 2.163 142 I HA -0.270 3.876 4.170 -0.040 0.000 0.243 142 I C 2.326 177.952 176.117 -0.819 0.000 1.085 142 I CA 1.641 62.550 61.300 -0.652 0.000 1.347 142 I CB -0.347 37.219 38.000 -0.724 0.000 1.044 142 I HN 0.242 nan 8.210 nan 0.000 0.408 143 L N 0.017 120.930 121.223 -0.518 0.000 2.083 143 L HA -0.200 4.117 4.340 -0.040 0.000 0.209 143 L C 2.727 179.478 176.870 -0.197 0.000 1.083 143 L CA 0.995 55.649 54.840 -0.309 0.000 0.752 143 L CB -0.551 41.415 42.059 -0.154 0.000 0.899 143 L HN 0.213 nan 8.230 nan 0.000 0.433 144 R N 0.600 120.979 120.500 -0.202 0.000 2.096 144 R HA -0.159 4.157 4.340 -0.040 0.000 0.235 144 R C 2.167 178.339 176.300 -0.214 0.000 1.127 144 R CA 1.554 57.562 56.100 -0.153 0.000 0.968 144 R CB -0.392 29.831 30.300 -0.128 0.000 0.861 144 R HN 0.395 nan 8.270 nan 0.000 0.440 145 Q N -0.941 118.690 119.800 -0.282 0.000 2.084 145 Q HA -0.119 4.197 4.340 -0.040 0.000 0.202 145 Q C 1.804 177.763 176.000 -0.068 0.000 0.978 145 Q CA 1.592 57.247 55.803 -0.247 0.000 0.844 145 Q CB -0.222 28.375 28.738 -0.235 0.000 0.898 145 Q HN 0.275 nan 8.270 nan 0.000 0.426 146 F N 1.327 121.231 119.950 -0.078 0.000 2.126 146 F HA -0.162 4.340 4.527 -0.041 0.000 0.299 146 F C 2.054 177.805 175.800 -0.082 0.000 1.096 146 F CA 1.094 59.076 58.000 -0.029 0.000 1.255 146 F CB -0.670 38.364 39.000 0.056 0.000 0.997 146 F HN -0.002 nan 8.300 nan 0.000 0.479 147 K N -0.506 119.941 120.400 0.079 0.000 2.103 147 K HA -0.184 4.113 4.320 -0.040 0.000 0.207 147 K C 2.202 178.742 176.600 -0.101 0.000 1.048 147 K CA 1.643 57.929 56.287 -0.001 0.000 0.930 147 K CB -0.606 31.888 32.500 -0.010 0.000 0.716 147 K HN 0.258 nan 8.250 nan 0.000 0.444 148 C N 0.888 120.010 119.300 -0.295 0.000 2.436 148 C HA -0.097 4.339 4.460 -0.040 0.000 0.277 148 C C 2.525 177.295 174.990 -0.367 0.000 1.241 148 C CA 0.473 59.041 59.018 -0.749 0.000 1.721 148 C CB -0.720 26.081 27.740 -1.564 0.000 2.043 148 C HN 0.422 nan 8.230 nan 0.000 0.472 149 I N 1.671 122.136 120.570 -0.175 0.000 2.194 149 I HA -0.240 3.907 4.170 -0.040 0.000 0.246 149 I C 2.060 178.179 176.117 0.004 0.000 1.093 149 I CA 1.532 62.822 61.300 -0.016 0.000 1.355 149 I CB -0.579 37.426 38.000 0.009 0.000 1.046 149 I HN 0.449 nan 8.210 nan 0.000 0.413 150 N N 0.750 119.446 118.700 -0.007 0.000 2.331 150 N HA -0.035 4.681 4.740 -0.040 0.000 0.180 150 N C 1.860 177.394 175.510 0.040 0.000 1.019 150 N CA 1.085 54.134 53.050 -0.002 0.000 0.881 150 N CB -0.137 38.346 38.487 -0.007 0.000 0.972 150 N HN 0.387 nan 8.380 nan 0.000 0.435 151 I N -0.208 120.411 120.570 0.081 0.000 2.252 151 I HA -0.134 4.012 4.170 -0.040 0.000 0.245 151 I C 0.039 176.264 176.117 0.181 0.000 1.102 151 I CA 1.022 62.411 61.300 0.147 0.000 1.385 151 I CB 0.131 38.269 38.000 0.229 0.000 1.064 151 I HN -0.021 nan 8.210 nan 0.000 0.414 152 D N -0.710 119.837 120.400 0.245 0.000 2.369 152 D HA 0.103 4.719 4.640 -0.040 0.000 0.212 152 D C -2.242 174.190 176.300 0.219 0.000 1.326 152 D CA -1.209 52.921 54.000 0.217 0.000 0.933 152 D CB 1.520 42.449 40.800 0.216 0.000 1.516 152 D HN -0.142 nan 8.370 nan 0.000 0.557 153 P HA -0.016 nan 4.420 nan 0.000 0.237 153 P C 0.789 178.009 177.300 -0.133 0.000 1.178 153 P CA 0.359 63.422 63.100 -0.062 0.000 0.766 153 P CB 0.142 31.695 31.700 -0.245 0.000 0.876 154 Y N 0.296 120.615 120.300 0.032 0.000 2.500 154 Y HA 0.325 4.854 4.550 -0.035 0.000 0.270 154 Y C 1.608 177.614 175.900 0.177 0.000 1.134 154 Y CA -0.190 57.927 58.100 0.028 0.000 1.293 154 Y CB -0.311 38.102 38.460 -0.078 0.000 1.063 154 Y HN -0.089 nan 8.280 nan 0.000 0.534 155 A N 0.981 123.954 122.820 0.256 0.000 2.310 155 A HA 0.262 4.558 4.320 -0.040 0.000 0.299 155 A C 0.997 178.572 177.584 -0.015 0.000 1.147 155 A CA -0.318 51.731 52.037 0.021 0.000 0.818 155 A CB 0.320 19.141 19.000 -0.300 0.000 1.096 155 A HN 0.438 nan 8.150 nan 0.000 0.495 156 N N 1.318 119.891 118.700 -0.212 0.000 2.409 156 N HA 0.206 4.923 4.740 -0.040 0.000 0.174 156 N C 0.203 175.400 175.510 -0.522 0.000 1.037 156 N CA 0.999 53.896 53.050 -0.255 0.000 0.898 156 N CB 0.179 38.480 38.487 -0.310 0.000 1.010 156 N HN 0.731 nan 8.380 nan 0.000 0.445 157 A N -0.088 122.256 122.820 -0.793 0.000 2.422 157 A HA 0.688 4.984 4.320 -0.040 0.000 0.302 157 A C -1.726 175.473 177.584 -0.641 0.000 1.041 157 A CA -0.646 50.915 52.037 -0.794 0.000 0.708 157 A CB 1.020 19.215 19.000 -1.342 0.000 1.257 157 A HN 0.080 nan 8.150 nan 0.000 0.414 158 F N 1.471 121.388 119.950 -0.054 0.000 2.563 158 F HA 0.483 4.990 4.527 -0.033 0.000 0.316 158 F C 0.362 176.323 175.800 0.268 0.000 1.076 158 F CA -0.767 57.295 58.000 0.105 0.000 0.921 158 F CB 2.127 41.180 39.000 0.087 0.000 1.209 158 F HN 0.516 nan 8.300 nan 0.000 0.462 159 N N 0.336 119.271 118.700 0.392 0.000 2.476 159 N HA 0.110 4.826 4.740 -0.040 0.000 0.275 159 N C -1.091 174.461 175.510 0.069 0.000 1.190 159 N CA -0.476 52.734 53.050 0.267 0.000 0.977 159 N CB 0.936 39.520 38.487 0.162 0.000 1.200 159 N HN 0.524 nan 8.380 nan 0.000 0.515 160 D N 0.378 120.507 120.400 -0.452 0.000 2.517 160 D HA 0.357 4.973 4.640 -0.040 0.000 0.220 160 D C 0.663 176.781 176.300 -0.304 0.000 1.158 160 D CA 0.426 53.902 54.000 -0.872 0.000 0.992 160 D CB -0.699 39.254 40.800 -1.410 0.000 1.058 160 D HN 0.707 nan 8.370 nan 0.000 0.516 161 G N 1.950 110.680 108.800 -0.117 0.000 2.760 161 G HA2 0.090 4.027 3.960 -0.040 0.000 0.246 161 G HA3 0.090 4.027 3.960 -0.040 0.000 0.246 161 G C -0.011 174.893 174.900 0.007 0.000 1.359 161 G CA -0.482 44.597 45.100 -0.034 0.000 0.861 161 G HN 0.800 nan 8.290 nan 0.000 0.541 162 A N -0.359 122.473 122.820 0.020 0.000 2.462 162 A HA 0.625 4.921 4.320 -0.040 0.000 0.243 162 A C 0.821 178.421 177.584 0.027 0.000 1.076 162 A CA 0.849 52.906 52.037 0.033 0.000 0.773 162 A CB -0.218 18.799 19.000 0.028 0.000 1.010 162 A HN 2.111 nan 8.150 nan 0.000 0.493 163 I N -0.143 120.452 120.570 0.042 0.000 2.828 163 I HA 0.776 4.922 4.170 -0.040 0.000 0.302 163 I C -2.692 173.448 176.117 0.039 0.000 1.101 163 I CA -2.685 58.639 61.300 0.041 0.000 1.031 163 I CB 2.538 40.575 38.000 0.062 0.000 1.231 163 I HN 0.416 nan 8.210 nan 0.000 0.427 164 P HA 0.241 nan 4.420 nan 0.000 0.281 164 P C -0.981 176.333 177.300 0.024 0.000 1.264 164 P CA 0.075 63.189 63.100 0.023 0.000 0.824 164 P CB 0.621 32.330 31.700 0.015 0.000 1.092 165 D N -2.323 118.085 120.400 0.013 0.000 2.701 165 D HA -0.165 4.451 4.640 -0.040 0.000 0.235 165 D C 0.439 176.744 176.300 0.010 0.000 1.155 165 D CA 1.032 55.034 54.000 0.003 0.000 0.649 165 D CB -2.291 38.508 40.800 -0.002 0.000 1.050 165 D HN 0.593 nan 8.370 nan 0.000 0.425 166 G N -1.340 107.474 108.800 0.024 0.000 2.432 166 G HA2 0.095 4.031 3.960 -0.040 0.000 0.239 166 G HA3 0.095 4.031 3.960 -0.040 0.000 0.239 166 G C 0.798 175.689 174.900 -0.016 0.000 1.291 166 G CA 0.105 45.229 45.100 0.039 0.000 0.863 166 G HN 0.440 nan 8.290 nan 0.000 0.560 167 H N 1.277 120.219 119.070 -0.212 0.000 2.321 167 H HA -0.106 4.430 4.556 -0.033 0.000 0.295 167 H C 0.385 175.429 175.328 -0.473 0.000 1.102 167 H CA 1.548 57.307 56.048 -0.481 0.000 1.266 167 H CB 0.225 29.499 29.762 -0.813 0.000 1.363 167 H HN 0.623 nan 8.280 nan 0.000 0.492 171 D N 2.318 122.714 120.400 -0.008 0.000 2.423 171 D HA 0.359 4.975 4.640 -0.040 0.000 0.238 171 D C -0.213 175.933 176.300 -0.256 0.000 1.142 171 D CA 0.063 53.954 54.000 -0.182 0.000 0.884 171 D CB 0.513 41.174 40.800 -0.231 0.000 1.199 171 D HN 0.200 nan 8.370 nan 0.000 0.438 172 L N 2.419 123.418 121.223 -0.374 0.000 2.395 172 L HA 0.261 4.577 4.340 -0.040 0.000 0.268 172 L C 0.746 177.396 176.870 -0.368 0.000 1.223 172 L CA 0.504 55.167 54.840 -0.297 0.000 1.093 172 L CB -0.447 41.463 42.059 -0.249 0.000 1.349 172 L HN 0.287 nan 8.230 nan 0.000 0.427 173 T N -1.039 113.357 114.554 -0.264 0.000 2.677 173 T HA 0.297 4.624 4.350 -0.040 0.000 0.305 173 T C -1.209 173.433 174.700 -0.095 0.000 1.569 173 T CA -0.720 61.260 62.100 -0.201 0.000 0.984 173 T CB 1.062 69.838 68.868 -0.154 0.000 1.629 173 T HN 0.211 nan 8.240 nan 0.000 0.494 177 P HA -0.107 nan 4.420 nan 0.000 0.222 177 P C 0.307 177.647 177.300 0.067 0.000 1.147 177 P CA 1.097 64.227 63.100 0.049 0.000 0.790 177 P CB 0.169 31.893 31.700 0.040 0.000 0.780 178 E N -1.028 119.220 120.200 0.079 0.000 2.347 178 E HA 0.008 4.334 4.350 -0.040 0.000 0.196 178 E C 0.387 177.068 176.600 0.135 0.000 1.008 178 E CA 0.193 56.666 56.400 0.121 0.000 0.852 178 E CB -0.127 29.664 29.700 0.151 0.000 0.783 178 E HN 0.288 nan 8.360 nan 0.000 0.505 179 L N 0.164 121.415 121.223 0.047 0.000 2.309 179 L HA 0.216 4.533 4.340 -0.040 0.000 0.282 179 L C 0.981 177.852 176.870 0.002 0.000 1.036 179 L CA -0.457 54.327 54.840 -0.092 0.000 0.806 179 L CB 1.058 43.028 42.059 -0.148 0.000 1.220 179 L HN 0.027 nan 8.230 nan 0.000 0.429 180 H N 1.725 120.726 119.070 -0.115 0.000 2.384 180 H HA 0.162 4.699 4.556 -0.032 0.000 0.300 180 H C 0.105 175.483 175.328 0.084 0.000 1.057 180 H CA 1.076 57.133 56.048 0.016 0.000 1.370 180 H CB 0.673 30.440 29.762 0.009 0.000 1.417 180 H HN 0.663 nan 8.280 nan 0.000 0.527 181 E N -0.725 119.341 120.200 -0.224 0.000 2.392 181 E HA 0.249 4.575 4.350 -0.040 0.000 0.279 181 E C -1.092 175.359 176.600 -0.248 0.000 0.964 181 E CA -0.883 55.375 56.400 -0.238 0.000 0.777 181 E CB 1.451 30.956 29.700 -0.325 0.000 1.249 181 E HN 0.225 nan 8.360 nan 0.000 0.449 182 R N 3.295 123.742 120.500 -0.087 0.000 2.886 182 R HA 0.250 4.566 4.340 -0.040 0.000 0.306 182 R C -0.960 175.387 176.300 0.078 0.000 1.300 182 R CA -0.257 55.870 56.100 0.045 0.000 1.441 182 R CB 0.263 30.674 30.300 0.185 0.000 1.328 182 R HN 0.268 nan 8.270 nan 0.000 0.629 183 K N 1.494 121.733 120.400 -0.268 0.000 2.248 183 K HA 0.054 4.350 4.320 -0.040 0.000 0.281 183 K C -0.682 175.909 176.600 -0.016 0.000 1.054 183 K CA -0.432 55.541 56.287 -0.522 0.000 0.903 183 K CB 1.118 32.957 32.500 -1.102 0.000 1.077 183 K HN 0.308 nan 8.250 nan 0.000 0.474 184 W N 5.512 126.802 121.300 -0.017 0.000 2.419 184 W HA 0.088 4.722 4.660 -0.042 0.000 0.312 184 W C -1.072 175.498 176.519 0.085 0.000 1.323 184 W CA -0.235 57.038 57.345 -0.119 0.000 1.293 184 W CB 0.473 29.550 29.460 -0.639 0.000 1.324 184 W HN 0.584 nan 8.180 nan 0.000 0.512 185 E N 6.197 126.077 120.200 -0.534 0.000 2.244 185 E HA 0.114 4.441 4.350 -0.040 0.000 0.260 185 E C 0.950 177.020 176.600 -0.883 0.000 0.884 185 E CA -0.548 55.489 56.400 -0.604 0.000 0.777 185 E CB 2.150 31.763 29.700 -0.144 0.000 1.197 185 E HN 0.505 nan 8.360 nan 0.000 0.416 186 I N 2.076 122.029 120.570 -1.028 0.000 2.145 186 I HA -0.382 3.764 4.170 -0.040 0.000 0.244 186 I C 1.978 177.994 176.117 -0.167 0.000 1.075 186 I CA 2.229 63.173 61.300 -0.594 0.000 1.332 186 I CB -0.313 37.465 38.000 -0.370 0.000 1.033 186 I HN 0.661 nan 8.210 nan 0.000 0.410 187 D N -0.209 120.136 120.400 -0.091 0.000 2.263 187 D HA -0.152 4.464 4.640 -0.040 0.000 0.208 187 D C 1.915 178.312 176.300 0.161 0.000 0.971 187 D CA 1.151 55.199 54.000 0.080 0.000 0.867 187 D CB -0.176 40.806 40.800 0.303 0.000 0.929 187 D HN 0.161 nan 8.370 nan 0.000 0.492 188 S N -0.023 115.747 115.700 0.117 0.000 2.383 188 S HA -0.089 4.357 4.470 -0.040 0.000 0.229 188 S C 1.826 176.517 174.600 0.151 0.000 1.030 188 S CA 0.879 59.177 58.200 0.164 0.000 1.002 188 S CB -0.278 63.009 63.200 0.145 0.000 0.829 188 S HN 0.373 nan 8.310 nan 0.000 0.467 189 L N 0.005 121.300 121.223 0.120 0.000 2.375 189 L HA 0.036 4.352 4.340 -0.040 0.000 0.215 189 L C 2.124 178.995 176.870 0.002 0.000 1.108 189 L CA 0.294 55.177 54.840 0.073 0.000 0.830 189 L CB -0.487 41.585 42.059 0.021 0.000 0.959 189 L HN 0.410 nan 8.230 nan 0.000 0.457 190 C N -1.265 117.951 119.300 -0.141 0.000 2.486 190 C HA -0.094 4.342 4.460 -0.040 0.000 0.279 190 C C 2.629 177.385 174.990 -0.390 0.000 1.302 190 C CA -0.031 58.661 59.018 -0.544 0.000 1.720 190 C CB -0.621 26.198 27.740 -1.534 0.000 2.030 190 C HN 0.409 nan 8.230 nan 0.000 0.490 191 Y N 1.733 121.945 120.300 -0.147 0.000 2.165 191 Y HA -0.117 4.409 4.550 -0.040 0.000 0.286 191 Y C -0.093 175.851 175.900 0.074 0.000 1.155 191 Y CA 2.115 60.250 58.100 0.058 0.000 1.164 191 Y CB -1.914 36.580 38.460 0.057 0.000 0.978 191 Y HN 0.322 nan 8.280 nan 0.000 0.513 192 P HA -0.155 nan 4.420 nan 0.000 0.216 192 P C 1.529 179.001 177.300 0.287 0.000 1.153 192 P CA 1.258 64.478 63.100 0.199 0.000 0.848 192 P CB 0.012 31.827 31.700 0.192 0.000 0.787 193 L N -0.459 120.932 121.223 0.281 0.000 2.012 193 L HA -0.141 4.176 4.340 -0.040 0.000 0.210 193 L C 2.678 179.734 176.870 0.310 0.000 1.073 193 L CA 1.772 56.804 54.840 0.319 0.000 0.748 193 L CB -1.378 40.804 42.059 0.205 0.000 0.891 193 L HN -0.103 nan 8.230 nan 0.000 0.431 194 R N -0.440 120.197 120.500 0.227 0.000 2.096 194 R HA -0.229 4.087 4.340 -0.040 0.000 0.240 194 R C 2.318 178.952 176.300 0.557 0.000 1.139 194 R CA 1.880 58.168 56.100 0.312 0.000 0.952 194 R CB -0.504 29.903 30.300 0.179 0.000 0.854 194 R HN 0.265 nan 8.270 nan 0.000 0.436 195 L N 0.708 122.231 121.223 0.499 0.000 2.046 195 L HA -0.036 4.280 4.340 -0.040 0.000 0.208 195 L C 2.333 179.472 176.870 0.449 0.000 1.077 195 L CA 2.175 57.352 54.840 0.560 0.000 0.747 195 L CB -0.717 41.554 42.059 0.353 0.000 0.896 195 L HN 0.296 nan 8.230 nan 0.000 0.432 196 A N -1.470 121.563 122.820 0.356 0.000 1.902 196 A HA -0.286 4.010 4.320 -0.040 0.000 0.217 196 A C 2.314 180.237 177.584 0.565 0.000 1.181 196 A CA 1.826 54.055 52.037 0.320 0.000 0.623 196 A CB -1.202 18.005 19.000 0.346 0.000 0.818 196 A HN 0.629 nan 8.150 nan 0.000 0.443 197 Y N -0.389 120.195 120.300 0.472 0.000 2.145 197 Y HA -0.252 4.275 4.550 -0.040 0.000 0.286 197 Y C 2.461 178.680 175.900 0.532 0.000 1.145 197 Y CA 2.443 60.863 58.100 0.534 0.000 1.148 197 Y CB -0.463 38.243 38.460 0.410 0.000 0.981 197 Y HN 0.568 nan 8.280 nan 0.000 0.507 198 H N -1.010 118.342 119.070 0.470 0.000 2.357 198 H HA -0.216 4.317 4.556 -0.040 0.000 0.301 198 H C 2.052 177.425 175.328 0.075 0.000 1.082 198 H CA 2.099 58.265 56.048 0.198 0.000 1.342 198 H CB -1.006 28.828 29.762 0.120 0.000 1.389 198 H HN 0.528 nan 8.280 nan 0.000 0.511 199 Y N -0.638 119.658 120.300 -0.007 0.000 2.128 199 Y HA -0.293 4.234 4.550 -0.039 0.000 0.284 199 Y C 2.291 178.178 175.900 -0.023 0.000 1.154 199 Y CA 2.232 60.271 58.100 -0.103 0.000 1.149 199 Y CB -0.689 37.747 38.460 -0.040 0.000 0.976 199 Y HN 0.415 nan 8.280 nan 0.000 0.505 200 W N 1.765 123.082 121.300 0.028 0.000 2.379 200 W HA -0.111 4.526 4.660 -0.039 0.000 0.307 200 W C 1.973 178.384 176.519 -0.180 0.000 1.200 200 W CA 1.836 59.164 57.345 -0.028 0.000 1.297 200 W CB -0.416 29.187 29.460 0.238 0.000 1.140 200 W HN -0.171 nan 8.180 nan 0.000 0.507 201 K N -0.123 120.001 120.400 -0.460 0.000 2.097 201 K HA -0.096 4.201 4.320 -0.040 0.000 0.206 201 K C 1.936 178.271 176.600 -0.441 0.000 1.049 201 K CA 1.996 57.896 56.287 -0.645 0.000 0.933 201 K CB -1.123 31.073 32.500 -0.507 0.000 0.717 201 K HN 0.203 nan 8.250 nan 0.000 0.442 202 T N 0.548 114.866 114.554 -0.394 0.000 2.809 202 T HA -0.083 4.243 4.350 -0.040 0.000 0.260 202 T C 1.972 176.454 174.700 -0.363 0.000 1.039 202 T CA 2.002 63.875 62.100 -0.379 0.000 1.141 202 T CB -0.141 68.423 68.868 -0.507 0.000 0.869 202 T HN 0.505 nan 8.240 nan 0.000 0.437 203 T N -1.632 112.652 114.554 -0.449 0.000 3.037 203 T HA 0.390 4.716 4.350 -0.040 0.000 0.252 203 T C 1.909 176.437 174.700 -0.287 0.000 1.073 203 T CA 0.979 62.834 62.100 -0.409 0.000 1.091 203 T CB -0.040 68.445 68.868 -0.638 0.000 0.935 203 T HN 0.505 nan 8.240 nan 0.000 0.488 204 G N 1.601 110.232 108.800 -0.281 0.000 2.184 204 G HA2 -0.249 3.687 3.960 -0.040 0.000 0.264 204 G HA3 -0.249 3.687 3.960 -0.040 0.000 0.264 204 G C -0.148 174.783 174.900 0.052 0.000 0.975 204 G CA 0.211 45.218 45.100 -0.155 0.000 0.642 204 G HN 0.775 nan 8.290 nan 0.000 0.536 205 D N 0.621 121.037 120.400 0.027 0.000 2.393 205 D HA 0.647 5.263 4.640 -0.040 0.000 0.232 205 D C 1.158 177.630 176.300 0.286 0.000 1.192 205 D CA 0.429 54.503 54.000 0.124 0.000 0.882 205 D CB 0.557 41.404 40.800 0.078 0.000 1.038 205 D HN 0.436 nan 8.370 nan 0.000 0.499 206 A N 2.861 125.847 122.820 0.277 0.000 2.275 206 A HA 0.023 4.319 4.320 -0.040 0.000 0.212 206 A C 1.967 179.576 177.584 0.041 0.000 1.201 206 A CA 0.529 52.704 52.037 0.230 0.000 0.843 206 A CB -0.337 18.836 19.000 0.288 0.000 0.873 206 A HN 0.549 nan 8.150 nan 0.000 0.492 207 S N 1.011 116.726 115.700 0.025 0.000 2.442 207 S HA -0.191 4.255 4.470 -0.040 0.000 0.236 207 S C 1.746 176.289 174.600 -0.095 0.000 1.007 207 S CA 1.217 59.415 58.200 -0.004 0.000 0.965 207 S CB -1.049 62.166 63.200 0.026 0.000 0.773 207 S HN 0.849 nan 8.310 nan 0.000 0.504 208 I N -2.766 117.631 120.570 -0.289 0.000 2.756 208 I HA 0.160 4.306 4.170 -0.040 0.000 0.262 208 I C 0.182 176.074 176.117 -0.375 0.000 1.225 208 I CA 0.657 61.704 61.300 -0.421 0.000 1.472 208 I CB -0.651 36.933 38.000 -0.694 0.000 1.094 208 I HN 0.054 nan 8.210 nan 0.000 0.454 209 F N 3.851 123.735 119.950 -0.109 0.000 2.759 209 F HA 0.280 4.783 4.527 -0.040 0.000 0.322 209 F C 0.721 176.594 175.800 0.122 0.000 1.199 209 F CA -1.462 56.402 58.000 -0.228 0.000 1.272 209 F CB -1.205 37.461 39.000 -0.557 0.000 1.467 209 F HN 0.266 nan 8.300 nan 0.000 0.561 210 N N -0.554 118.319 118.700 0.289 0.000 2.531 210 N HA 0.116 4.832 4.740 -0.040 0.000 0.301 210 N C 1.003 176.641 175.510 0.213 0.000 1.310 210 N CA -0.425 52.751 53.050 0.210 0.000 0.949 210 N CB 0.189 38.755 38.487 0.133 0.000 1.111 210 N HN 0.080 nan 8.380 nan 0.000 0.565 211 E N -0.409 119.861 120.200 0.115 0.000 2.118 211 E HA -0.158 4.169 4.350 -0.040 0.000 0.195 211 E C 1.427 178.044 176.600 0.028 0.000 0.992 211 E CA 1.512 57.943 56.400 0.052 0.000 0.804 211 E CB -0.198 29.521 29.700 0.032 0.000 0.741 211 E HN 0.631 nan 8.360 nan 0.000 0.458 212 E N 0.192 120.438 120.200 0.078 0.000 2.106 212 E HA -0.147 4.179 4.350 -0.040 0.000 0.192 212 E C 1.533 178.147 176.600 0.023 0.000 0.984 212 E CA 0.967 57.410 56.400 0.071 0.000 0.806 212 E CB -0.366 29.415 29.700 0.136 0.000 0.750 212 E HN 0.454 nan 8.360 nan 0.000 0.458 213 W N 1.181 122.382 121.300 -0.165 0.000 2.355 213 W HA -0.218 4.418 4.660 -0.040 0.000 0.309 213 W C 1.267 177.564 176.519 -0.371 0.000 1.206 213 W CA 0.930 57.968 57.345 -0.512 0.000 1.284 213 W CB -0.135 29.171 29.460 -0.257 0.000 1.145 213 W HN 0.003 nan 8.180 nan 0.000 0.502 214 I N 1.773 122.054 120.570 -0.482 0.000 2.208 214 I HA -0.323 3.823 4.170 -0.040 0.000 0.245 214 I C 2.505 178.334 176.117 -0.480 0.000 1.097 214 I CA 1.769 62.707 61.300 -0.603 0.000 1.363 214 I CB -1.573 36.258 38.000 -0.282 0.000 1.051 214 I HN 0.193 nan 8.210 nan 0.000 0.413 215 Q N 0.403 120.023 119.800 -0.301 0.000 2.124 215 Q HA -0.135 4.181 4.340 -0.040 0.000 0.202 215 Q C 2.430 178.257 176.000 -0.288 0.000 0.977 215 Q CA 1.995 57.657 55.803 -0.234 0.000 0.850 215 Q CB -0.238 28.421 28.738 -0.131 0.000 0.901 215 Q HN 0.574 nan 8.270 nan 0.000 0.429 216 A N 0.560 123.169 122.820 -0.350 0.000 1.873 216 A HA -0.160 4.136 4.320 -0.040 0.000 0.215 216 A C 2.032 179.343 177.584 -0.454 0.000 1.186 216 A CA 1.156 52.991 52.037 -0.337 0.000 0.616 216 A CB -0.516 18.286 19.000 -0.330 0.000 0.823 216 A HN 0.372 nan 8.150 nan 0.000 0.442 217 I N 0.008 120.137 120.570 -0.735 0.000 2.394 217 I HA -0.141 4.005 4.170 -0.040 0.000 0.251 217 I C 2.231 178.046 176.117 -0.504 0.000 1.136 217 I CA 2.102 62.971 61.300 -0.719 0.000 1.425 217 I CB -0.483 36.825 38.000 -1.153 0.000 1.079 217 I HN 0.293 nan 8.210 nan 0.000 0.425 218 T N 0.888 115.172 114.554 -0.450 0.000 2.777 218 T HA -0.119 4.208 4.350 -0.040 0.000 0.266 218 T C 1.820 176.353 174.700 -0.278 0.000 1.040 218 T CA 1.444 63.353 62.100 -0.318 0.000 1.141 218 T CB -0.355 68.355 68.868 -0.263 0.000 0.868 218 T HN 0.358 nan 8.240 nan 0.000 0.444 219 N N 0.942 119.473 118.700 -0.282 0.000 2.166 219 N HA -0.062 4.654 4.740 -0.040 0.000 0.186 219 N C 1.979 177.279 175.510 -0.350 0.000 1.019 219 N CA 0.771 53.661 53.050 -0.266 0.000 0.856 219 N CB -0.496 37.859 38.487 -0.220 0.000 0.993 219 N HN 0.206 nan 8.380 nan 0.000 0.426 220 V N 1.828 121.496 119.914 -0.410 0.000 2.295 220 V HA -0.187 3.909 4.120 -0.040 0.000 0.246 220 V C 2.479 178.187 176.094 -0.644 0.000 1.049 220 V CA 1.197 63.129 62.300 -0.612 0.000 1.024 220 V CB -0.499 30.962 31.823 -0.604 0.000 0.648 220 V HN 0.224 nan 8.190 nan 0.000 0.447 221 L N -0.308 120.678 121.223 -0.396 0.000 2.017 221 L HA -0.232 4.084 4.340 -0.040 0.000 0.208 221 L C 2.619 179.394 176.870 -0.158 0.000 1.073 221 L CA 2.050 56.756 54.840 -0.223 0.000 0.745 221 L CB -0.568 41.384 42.059 -0.179 0.000 0.894 221 L HN 0.292 nan 8.230 nan 0.000 0.432 222 K N -0.678 119.607 120.400 -0.192 0.000 2.097 222 K HA -0.156 4.140 4.320 -0.040 0.000 0.206 222 K C 1.989 178.495 176.600 -0.156 0.000 1.049 222 K CA 1.783 57.984 56.287 -0.143 0.000 0.933 222 K CB 0.021 32.435 32.500 -0.144 0.000 0.717 222 K HN 0.247 nan 8.250 nan 0.000 0.442 223 T N 0.824 115.207 114.554 -0.286 0.000 2.737 223 T HA -0.081 4.246 4.350 -0.040 0.000 0.265 223 T C 1.501 176.115 174.700 -0.142 0.000 1.038 223 T CA 1.045 62.881 62.100 -0.439 0.000 1.144 223 T CB -0.266 68.125 68.868 -0.795 0.000 0.866 223 T HN 0.084 nan 8.240 nan 0.000 0.434 224 F N 1.933 121.798 119.950 -0.142 0.000 2.126 224 F HA -0.009 4.494 4.527 -0.041 0.000 0.299 224 F C 2.278 178.072 175.800 -0.011 0.000 1.096 224 F CA 0.662 58.661 58.000 -0.003 0.000 1.255 224 F CB -0.770 38.230 39.000 0.001 0.000 0.997 224 F HN 0.165 nan 8.300 nan 0.000 0.479 225 K N 0.080 120.570 120.400 0.150 0.000 2.057 225 K HA -0.166 4.130 4.320 -0.040 0.000 0.206 225 K C 1.923 178.559 176.600 0.060 0.000 1.050 225 K CA 1.422 57.752 56.287 0.073 0.000 0.935 225 K CB -0.295 32.221 32.500 0.027 0.000 0.715 225 K HN 0.253 nan 8.250 nan 0.000 0.439 226 E N 0.648 120.873 120.200 0.041 0.000 2.114 226 E HA -0.215 4.111 4.350 -0.040 0.000 0.199 226 E C 1.798 178.452 176.600 0.089 0.000 1.008 226 E CA 1.130 57.563 56.400 0.055 0.000 0.810 226 E CB 0.090 29.831 29.700 0.068 0.000 0.739 226 E HN 0.208 nan 8.360 nan 0.000 0.456 227 Q N 0.025 119.897 119.800 0.120 0.000 2.444 227 Q HA -0.020 4.296 4.340 -0.040 0.000 0.206 227 Q C 1.353 177.481 176.000 0.214 0.000 0.948 227 Q CA 0.511 56.430 55.803 0.193 0.000 0.946 227 Q CB 0.387 29.308 28.738 0.305 0.000 1.027 227 Q HN 0.452 nan 8.270 nan 0.000 0.513 228 Q N 0.230 120.118 119.800 0.146 0.000 2.378 228 Q HA 0.053 4.369 4.340 -0.040 0.000 0.205 228 Q C -0.105 175.975 176.000 0.133 0.000 0.954 228 Q CA -0.005 55.872 55.803 0.125 0.000 0.901 228 Q CB 0.218 28.977 28.738 0.034 0.000 0.981 228 Q HN 0.236 nan 8.270 nan 0.000 0.483 229 R N -0.278 120.285 120.500 0.104 0.000 3.641 229 R HA -0.239 4.077 4.340 -0.040 0.000 0.286 229 R C 0.537 176.868 176.300 0.050 0.000 1.153 229 R CA 0.715 56.862 56.100 0.078 0.000 0.775 229 R CB -1.419 28.932 30.300 0.084 0.000 1.215 229 R HN 0.271 nan 8.270 nan 0.000 0.474 230 K N 0.223 120.643 120.400 0.034 0.000 2.057 230 K HA -0.103 4.193 4.320 -0.040 0.000 0.206 230 K C 0.760 177.365 176.600 0.009 0.000 1.050 230 K CA 1.392 57.687 56.287 0.013 0.000 0.935 230 K CB 0.105 32.605 32.500 0.001 0.000 0.715 230 K HN 0.198 nan 8.250 nan 0.000 0.439 231 D N -0.800 119.607 120.400 0.012 0.000 2.431 231 D HA 0.192 4.808 4.640 -0.040 0.000 0.213 231 D C 0.233 176.540 176.300 0.011 0.000 1.130 231 D CA 0.226 54.231 54.000 0.008 0.000 0.834 231 D CB 1.393 42.196 40.800 0.005 0.000 0.985 231 D HN 0.280 nan 8.370 nan 0.000 0.504 232 G N -0.455 108.355 108.800 0.017 0.000 2.320 232 G HA2 0.127 4.063 3.960 -0.040 0.000 0.297 232 G HA3 0.127 4.063 3.960 -0.040 0.000 0.297 232 G C 0.500 175.414 174.900 0.024 0.000 1.344 232 G CA -0.170 44.940 45.100 0.016 0.000 0.851 232 G HN 0.037 nan 8.290 nan 0.000 0.567 233 V N -1.494 118.432 119.914 0.020 0.000 3.041 233 V HA 0.514 4.610 4.120 -0.040 0.000 0.260 233 V C 1.552 177.666 176.094 0.033 0.000 1.105 233 V CA 1.496 63.811 62.300 0.026 0.000 1.125 233 V CB -0.960 30.873 31.823 0.016 0.000 0.730 233 V HN 2.786 nan 8.190 nan 0.000 0.479 234 G N 1.067 109.881 108.800 0.024 0.000 2.710 234 G HA2 -0.082 3.854 3.960 -0.040 0.000 0.668 234 G HA3 -0.082 3.854 3.960 -0.040 0.000 0.668 234 G C -1.459 173.439 174.900 -0.004 0.000 1.320 234 G CA -0.127 44.988 45.100 0.025 0.000 0.860 234 G HN 0.380 nan 8.290 nan 0.000 0.538 235 P HA 0.159 nan 4.420 nan 0.000 0.261 235 P C -0.036 177.176 177.300 -0.146 0.000 1.268 235 P CA 0.513 63.577 63.100 -0.059 0.000 0.833 235 P CB 0.260 31.950 31.700 -0.016 0.000 1.231 236 Y N 2.306 122.385 120.300 -0.367 0.000 2.335 236 Y HA 0.412 4.945 4.550 -0.029 0.000 0.339 236 Y C -0.041 175.756 175.900 -0.171 0.000 0.987 236 Y CA -0.414 57.400 58.100 -0.476 0.000 1.140 236 Y CB 0.930 38.838 38.460 -0.919 0.000 1.173 236 Y HN -0.248 nan 8.280 nan 0.000 0.486 237 K N 5.064 125.038 120.400 -0.710 0.000 2.477 237 K HA 0.747 5.043 4.320 -0.040 0.000 0.255 237 K C -2.123 174.163 176.600 -0.523 0.000 0.952 237 K CA -0.870 55.135 56.287 -0.470 0.000 0.826 237 K CB 2.137 34.507 32.500 -0.216 0.000 1.331 237 K HN 0.662 nan 8.250 nan 0.000 0.437 238 F N 0.775 120.498 119.950 -0.377 0.000 2.605 238 F HA 0.491 5.013 4.527 -0.007 0.000 0.320 238 F C -1.109 174.674 175.800 -0.029 0.000 1.159 238 F CA -0.200 57.690 58.000 -0.184 0.000 0.999 238 F CB 2.167 41.178 39.000 0.019 0.000 1.258 238 F HN 0.844 nan 8.300 nan 0.000 0.464 239 Q N 4.566 124.091 119.800 -0.458 0.000 2.495 239 Q HA 0.620 4.936 4.340 -0.040 0.000 0.287 239 Q C -1.521 174.151 176.000 -0.547 0.000 1.078 239 Q CA -1.372 54.272 55.803 -0.264 0.000 0.793 239 Q CB 3.576 32.244 28.738 -0.117 0.000 1.459 239 Q HN 0.710 nan 8.270 nan 0.000 0.422 240 R N 0.734 121.117 120.500 -0.194 0.000 2.584 240 R HA 0.323 4.639 4.340 -0.040 0.000 0.276 240 R C -1.434 174.866 176.300 -0.000 0.000 1.046 240 R CA -0.640 55.387 56.100 -0.121 0.000 0.906 240 R CB 1.375 31.661 30.300 -0.022 0.000 1.215 240 R HN 0.454 nan 8.270 nan 0.000 0.449 241 K N 2.640 123.047 120.400 0.011 0.000 2.315 241 K HA 0.155 4.451 4.320 -0.040 0.000 0.291 241 K C -0.611 176.037 176.600 0.080 0.000 1.074 241 K CA 0.249 56.558 56.287 0.037 0.000 0.936 241 K CB 1.340 33.853 32.500 0.021 0.000 1.049 241 K HN 0.530 nan 8.250 nan 0.000 0.471 242 T N 0.432 115.037 114.554 0.084 0.000 2.885 242 T HA 0.037 4.364 4.350 -0.040 0.000 0.322 242 T C 0.568 175.319 174.700 0.086 0.000 1.387 242 T CA -0.750 61.414 62.100 0.107 0.000 1.041 242 T CB 1.246 70.192 68.868 0.129 0.000 1.287 242 T HN 0.664 nan 8.240 nan 0.000 0.491 243 E N 2.848 123.098 120.200 0.083 0.000 2.358 243 E HA -0.012 4.315 4.350 -0.040 0.000 0.195 243 E C 0.222 176.864 176.600 0.070 0.000 1.010 243 E CA 0.370 56.809 56.400 0.066 0.000 0.856 243 E CB 0.048 29.781 29.700 0.055 0.000 0.795 243 E HN 0.518 nan 8.360 nan 0.000 0.504 244 R N 1.015 121.567 120.500 0.086 0.000 2.248 244 R HA 0.341 4.657 4.340 -0.040 0.000 0.337 244 R C 1.000 177.364 176.300 0.107 0.000 1.085 244 R CA 0.369 56.523 56.100 0.089 0.000 0.934 244 R CB 0.900 31.256 30.300 0.092 0.000 1.034 244 R HN 0.163 nan 8.270 nan 0.000 0.465 245 A N 4.338 127.217 122.820 0.100 0.000 1.978 245 A HA -0.126 4.170 4.320 -0.040 0.000 0.220 245 A C 1.647 179.310 177.584 0.132 0.000 1.170 245 A CA 1.178 53.278 52.037 0.105 0.000 0.636 245 A CB -0.178 18.878 19.000 0.093 0.000 0.810 245 A HN 0.660 nan 8.150 nan 0.000 0.448 246 L N -0.669 120.646 121.223 0.153 0.000 2.591 246 L HA 0.068 4.384 4.340 -0.040 0.000 0.228 246 L C 0.435 177.477 176.870 0.286 0.000 1.133 246 L CA 0.112 55.066 54.840 0.190 0.000 0.880 246 L CB -0.163 42.010 42.059 0.190 0.000 1.033 246 L HN 0.165 nan 8.230 nan 0.000 0.450 247 D N -0.556 119.993 120.400 0.249 0.000 2.340 247 D HA 0.079 4.696 4.640 -0.040 0.000 0.217 247 D C 0.789 177.318 176.300 0.382 0.000 1.081 247 D CA 0.443 54.602 54.000 0.264 0.000 0.842 247 D CB 0.797 41.668 40.800 0.119 0.000 0.934 247 D HN 0.070 nan 8.370 nan 0.000 0.511 248 T N -1.009 113.761 114.554 0.359 0.000 2.812 248 T HA 0.554 4.881 4.350 -0.040 0.000 0.294 248 T C -1.581 173.277 174.700 0.264 0.000 1.159 248 T CA -0.575 61.755 62.100 0.383 0.000 1.008 248 T CB 1.729 70.726 68.868 0.215 0.000 1.289 248 T HN -0.315 nan 8.240 nan 0.000 0.514 249 V N 2.823 122.869 119.914 0.221 0.000 2.577 249 V HA 0.539 4.635 4.120 -0.040 0.000 0.303 249 V C 0.525 176.654 176.094 0.057 0.000 1.042 249 V CA -0.865 61.495 62.300 0.099 0.000 0.872 249 V CB 1.723 33.614 31.823 0.113 0.000 0.998 249 V HN 1.133 nan 8.190 nan 0.000 0.423 250 S N 3.858 119.570 115.700 0.021 0.000 2.598 250 S HA 0.132 4.579 4.470 -0.040 0.000 0.256 250 S C 0.596 175.197 174.600 0.002 0.000 1.350 250 S CA 0.081 58.287 58.200 0.009 0.000 0.984 250 S CB -0.009 63.188 63.200 -0.004 0.000 0.930 250 S HN 0.907 nan 8.310 nan 0.000 0.577 251 N N 1.000 119.697 118.700 -0.005 0.000 2.738 251 N HA -0.156 4.560 4.740 -0.040 0.000 0.249 251 N C -0.964 174.540 175.510 -0.010 0.000 1.047 251 N CA 1.012 54.055 53.050 -0.011 0.000 0.707 251 N CB -1.577 36.901 38.487 -0.016 0.000 0.937 251 N HN 0.786 nan 8.380 nan 0.000 0.545 252 D N -1.228 119.167 120.400 -0.009 0.000 2.772 252 D HA -0.185 4.431 4.640 -0.040 0.000 0.233 252 D C 1.149 177.437 176.300 -0.021 0.000 1.143 252 D CA 2.202 56.191 54.000 -0.018 0.000 0.700 252 D CB -1.486 39.300 40.800 -0.023 0.000 1.076 252 D HN 0.913 nan 8.370 nan 0.000 0.430 253 G N -1.495 107.305 108.800 0.000 0.000 2.157 253 G HA2 -0.344 3.593 3.960 -0.040 0.000 0.248 253 G HA3 -0.344 3.593 3.960 -0.040 0.000 0.248 253 G C 0.965 175.876 174.900 0.018 0.000 0.979 253 G CA 0.424 45.534 45.100 0.017 0.000 0.650 253 G HN 0.503 nan 8.290 nan 0.000 0.529 254 L N 0.270 121.498 121.223 0.009 0.000 2.513 254 L HA 0.481 4.798 4.340 -0.040 0.000 0.222 254 L C 1.774 178.652 176.870 0.014 0.000 1.096 254 L CA 0.600 55.450 54.840 0.016 0.000 0.857 254 L CB -0.241 41.820 42.059 0.002 0.000 1.026 254 L HN 1.111 nan 8.230 nan 0.000 0.469 255 G N 0.537 109.334 108.800 -0.004 0.000 2.828 255 G HA2 -0.139 3.797 3.960 -0.040 0.000 0.463 255 G HA3 -0.139 3.797 3.960 -0.040 0.000 0.463 255 G C -0.052 174.824 174.900 -0.039 0.000 1.394 255 G CA -0.562 44.519 45.100 -0.031 0.000 0.862 255 G HN 0.424 nan 8.290 nan 0.000 0.540 256 A N 1.154 123.941 122.820 -0.055 0.000 2.511 256 A HA 0.604 4.900 4.320 -0.040 0.000 0.242 256 A C -1.191 176.361 177.584 -0.054 0.000 1.069 256 A CA 0.168 52.169 52.037 -0.060 0.000 0.763 256 A CB -0.332 18.627 19.000 -0.069 0.000 1.001 256 A HN 0.745 nan 8.150 nan 0.000 0.498 257 P HA 0.217 nan 4.420 nan 0.000 0.266 257 P C -0.343 177.054 177.300 0.163 0.000 1.193 257 P CA 0.157 63.291 63.100 0.056 0.000 0.770 257 P CB 0.467 32.206 31.700 0.065 0.000 0.836 258 V N -0.410 119.559 119.914 0.092 0.000 2.864 258 V HA 0.563 4.660 4.120 -0.040 0.000 0.314 258 V C -0.352 175.654 176.094 -0.145 0.000 1.073 258 V CA -1.157 61.088 62.300 -0.092 0.000 0.956 258 V CB 2.132 33.520 31.823 -0.724 0.000 1.023 258 V HN 0.326 nan 8.190 nan 0.000 0.435 259 K N 3.816 123.913 120.400 -0.505 0.000 2.211 259 K HA 0.526 4.822 4.320 -0.040 0.000 0.275 259 K C -2.474 174.043 176.600 -0.139 0.000 1.024 259 K CA -2.088 53.853 56.287 -0.576 0.000 0.887 259 K CB 1.652 33.521 32.500 -1.052 0.000 1.084 259 K HN 0.637 nan 8.250 nan 0.000 0.463 260 P HA 0.017 nan 4.420 nan 0.000 0.231 260 P C 0.593 177.828 177.300 -0.109 0.000 1.811 260 P CA -0.216 62.901 63.100 0.027 0.000 1.051 260 P CB 0.043 31.754 31.700 0.019 0.000 1.951 261 V N -1.395 118.365 119.914 -0.256 0.000 3.573 261 V HA 0.348 4.444 4.120 -0.040 0.000 0.270 261 V C 1.395 177.300 176.094 -0.315 0.000 1.221 261 V CA 1.090 63.172 62.300 -0.364 0.000 1.163 261 V CB -0.989 30.344 31.823 -0.815 0.000 0.847 261 V HN 0.486 nan 8.190 nan 0.000 0.468 262 G N -0.191 108.412 108.800 -0.329 0.000 2.255 262 G HA2 -0.160 3.776 3.960 -0.040 0.000 0.196 262 G HA3 -0.160 3.776 3.960 -0.040 0.000 0.196 262 G C -0.047 174.630 174.900 -0.372 0.000 0.998 262 G CA -0.051 44.890 45.100 -0.264 0.000 0.656 262 G HN 0.482 nan 8.290 nan 0.000 0.490 263 L N 1.170 121.973 121.223 -0.701 0.000 2.466 263 L HA 0.567 4.883 4.340 -0.040 0.000 0.257 263 L C 0.835 177.404 176.870 -0.502 0.000 1.189 263 L CA -0.566 53.784 54.840 -0.817 0.000 0.813 263 L CB 0.704 41.909 42.059 -1.424 0.000 1.118 263 L HN 0.073 nan 8.230 nan 0.000 0.471 264 I N 0.918 121.352 120.570 -0.225 0.000 2.336 264 I HA 0.201 4.347 4.170 -0.040 0.000 0.292 264 I C -0.131 176.181 176.117 0.325 0.000 0.991 264 I CA -0.731 60.604 61.300 0.059 0.000 1.227 264 I CB 1.745 39.665 38.000 -0.133 0.000 1.366 264 I HN 0.169 nan 8.210 nan 0.000 0.466 265 V N 4.956 125.131 119.914 0.435 0.000 2.655 265 V HA 0.020 4.116 4.120 -0.040 0.000 0.300 265 V C 0.528 176.803 176.094 0.302 0.000 1.044 265 V CA 0.340 62.832 62.300 0.319 0.000 1.095 265 V CB 1.296 33.258 31.823 0.231 0.000 0.952 265 V HN 0.785 nan 8.190 nan 0.000 0.485 266 S N 2.890 118.623 115.700 0.055 0.000 2.530 266 S HA 0.294 4.740 4.470 -0.040 0.000 0.322 266 S C 1.056 175.575 174.600 -0.136 0.000 1.085 266 S CA -0.528 57.534 58.200 -0.230 0.000 1.096 266 S CB 1.523 64.540 63.200 -0.305 0.000 0.988 266 S HN 0.807 nan 8.310 nan 0.000 0.466 267 S N 3.891 119.554 115.700 -0.061 0.000 2.383 267 S HA 0.144 4.591 4.470 -0.040 0.000 0.227 267 S C -0.103 174.196 174.600 -0.501 0.000 1.026 267 S CA 1.088 59.222 58.200 -0.109 0.000 0.981 267 S CB -0.130 63.206 63.200 0.227 0.000 0.818 267 S HN 0.700 nan 8.310 nan 0.000 0.472 268 F N 0.140 120.022 119.950 -0.112 0.000 2.593 268 F HA 0.546 5.048 4.527 -0.043 0.000 0.320 268 F C 0.480 176.213 175.800 -0.113 0.000 1.060 268 F CA -1.240 56.706 58.000 -0.090 0.000 0.940 268 F CB 1.308 40.248 39.000 -0.101 0.000 1.268 268 F HN -0.332 nan 8.300 nan 0.000 0.475 269 R N 1.600 122.192 120.500 0.154 0.000 2.549 269 R HA 0.334 4.650 4.340 -0.040 0.000 0.259 269 R C -1.787 174.586 176.300 0.121 0.000 1.095 269 R CA -1.606 54.549 56.100 0.091 0.000 1.148 269 R CB 0.381 30.758 30.300 0.128 0.000 1.181 269 R HN 0.293 nan 8.270 nan 0.000 0.571 270 P HA -0.107 nan 4.420 nan 0.000 0.230 270 P C 0.591 177.992 177.300 0.168 0.000 1.158 270 P CA 1.041 64.257 63.100 0.192 0.000 0.769 270 P CB 0.142 32.000 31.700 0.263 0.000 0.807 271 S N -1.029 114.704 115.700 0.056 0.000 2.515 271 S HA -0.081 4.365 4.470 -0.040 0.000 0.231 271 S C 0.801 175.313 174.600 -0.145 0.000 0.987 271 S CA 0.525 58.659 58.200 -0.111 0.000 0.936 271 S CB -0.975 62.126 63.200 -0.165 0.000 0.766 271 S HN 0.057 nan 8.310 nan 0.000 0.528 272 D N 0.581 121.024 120.400 0.071 0.000 3.028 272 D HA -0.106 4.510 4.640 -0.040 0.000 0.207 272 D C -1.182 175.266 176.300 0.246 0.000 1.100 272 D CA 1.325 55.405 54.000 0.134 0.000 0.995 272 D CB -1.690 39.208 40.800 0.163 0.000 1.108 272 D HN 0.485 nan 8.370 nan 0.000 0.421 273 D N 0.410 120.975 120.400 0.275 0.000 2.302 273 D HA 0.483 5.100 4.640 -0.040 0.000 0.248 273 D C 0.793 177.301 176.300 0.346 0.000 1.094 273 D CA -0.013 54.192 54.000 0.341 0.000 0.897 273 D CB 0.944 41.889 40.800 0.242 0.000 1.200 273 D HN 0.217 nan 8.370 nan 0.000 0.429 274 A N 1.907 124.883 122.820 0.260 0.000 2.520 274 A HA 0.295 4.591 4.320 -0.040 0.000 0.235 274 A C 0.888 178.436 177.584 -0.058 0.000 1.065 274 A CA -0.176 51.746 52.037 -0.191 0.000 0.764 274 A CB -0.229 18.632 19.000 -0.231 0.000 1.002 274 A HN 0.596 nan 8.150 nan 0.000 0.502 275 T N 0.356 114.832 114.554 -0.131 0.000 2.856 275 T HA 0.342 4.668 4.350 -0.040 0.000 0.306 275 T C 1.096 175.808 174.700 0.021 0.000 1.062 275 T CA 0.334 62.426 62.100 -0.013 0.000 1.083 275 T CB 0.701 69.533 68.868 -0.061 0.000 0.984 275 T HN 0.569 nan 8.240 nan 0.000 0.542 276 T N 0.836 115.461 114.554 0.118 0.000 2.914 276 T HA 0.223 4.550 4.350 -0.040 0.000 0.240 276 T C 0.671 175.375 174.700 0.007 0.000 1.025 276 T CA 0.292 62.436 62.100 0.073 0.000 1.198 276 T CB -0.201 68.723 68.868 0.095 0.000 0.892 276 T HN 0.444 nan 8.240 nan 0.000 0.417 277 L N 2.271 123.519 121.223 0.042 0.000 2.289 277 L HA 0.377 4.693 4.340 -0.040 0.000 0.285 277 L C 1.254 178.100 176.870 -0.040 0.000 1.049 277 L CA -0.422 54.414 54.840 -0.007 0.000 0.804 277 L CB 1.243 43.326 42.059 0.039 0.000 1.195 277 L HN 0.204 nan 8.230 nan 0.000 0.428 278 Q N 1.829 121.533 119.800 -0.160 0.000 2.432 278 Q HA 0.076 4.392 4.340 -0.040 0.000 0.205 278 Q C -0.443 175.479 176.000 -0.130 0.000 0.945 278 Q CA 0.654 56.348 55.803 -0.182 0.000 0.924 278 Q CB 0.191 28.794 28.738 -0.226 0.000 1.016 278 Q HN 0.431 nan 8.270 nan 0.000 0.503 279 F N 1.618 121.541 119.950 -0.045 0.000 2.462 279 F HA 0.141 4.645 4.527 -0.038 0.000 0.354 279 F C 0.051 175.784 175.800 -0.110 0.000 1.192 279 F CA -1.341 56.610 58.000 -0.082 0.000 1.173 279 F CB -0.062 38.883 39.000 -0.091 0.000 1.402 279 F HN -0.022 nan 8.300 nan 0.000 0.595 280 L N 4.730 125.963 121.223 0.017 0.000 2.325 280 L HA 0.229 4.546 4.340 -0.040 0.000 0.284 280 L C 0.631 177.408 176.870 -0.156 0.000 1.089 280 L CA 0.375 55.117 54.840 -0.164 0.000 0.836 280 L CB 0.579 42.508 42.059 -0.217 0.000 1.184 280 L HN 0.464 nan 8.230 nan 0.000 0.444 281 V N 7.094 126.912 119.914 -0.158 0.000 2.270 281 V HA -0.105 3.991 4.120 -0.040 0.000 0.245 281 V C -0.691 175.438 176.094 0.059 0.000 1.043 281 V CA 1.877 64.162 62.300 -0.024 0.000 1.014 281 V CB -1.496 30.392 31.823 0.109 0.000 0.645 281 V HN 0.725 nan 8.190 nan 0.000 0.447 282 P HA -0.074 nan 4.420 nan 0.000 0.218 282 P C 1.916 179.262 177.300 0.076 0.000 1.149 282 P CA 1.513 64.656 63.100 0.073 0.000 0.817 282 P CB -0.048 31.664 31.700 0.020 0.000 0.785 283 S N -0.975 114.724 115.700 -0.003 0.000 2.383 283 S HA -0.110 4.336 4.470 -0.040 0.000 0.227 283 S C 1.839 176.412 174.600 -0.044 0.000 1.026 283 S CA 0.914 59.127 58.200 0.021 0.000 0.981 283 S CB -0.983 62.176 63.200 -0.069 0.000 0.818 283 S HN 0.259 nan 8.310 nan 0.000 0.472 284 N N 0.517 119.145 118.700 -0.121 0.000 2.120 284 N HA -0.067 4.649 4.740 -0.040 0.000 0.188 284 N C 1.410 176.794 175.510 -0.209 0.000 1.024 284 N CA 1.181 54.091 53.050 -0.234 0.000 0.852 284 N CB -0.286 38.021 38.487 -0.300 0.000 1.003 284 N HN 0.306 nan 8.380 nan 0.000 0.424 285 F N 0.694 120.578 119.950 -0.109 0.000 2.134 285 F HA -0.150 4.354 4.527 -0.040 0.000 0.299 285 F C 2.195 177.988 175.800 -0.012 0.000 1.097 285 F CA 0.826 58.769 58.000 -0.095 0.000 1.264 285 F CB -0.519 38.393 39.000 -0.147 0.000 1.001 285 F HN 0.010 nan 8.300 nan 0.000 0.479 286 F N 0.622 120.570 119.950 -0.003 0.000 2.234 286 F HA -0.066 4.437 4.527 -0.040 0.000 0.299 286 F C 2.271 178.017 175.800 -0.091 0.000 1.087 286 F CA 0.808 58.755 58.000 -0.088 0.000 1.340 286 F CB -1.068 37.847 39.000 -0.142 0.000 1.031 286 F HN -0.064 nan 8.300 nan 0.000 0.500 287 A N -0.377 122.395 122.820 -0.079 0.000 1.930 287 A HA -0.092 4.204 4.320 -0.040 0.000 0.217 287 A C 2.415 179.942 177.584 -0.095 0.000 1.175 287 A CA 1.737 53.657 52.037 -0.196 0.000 0.627 287 A CB -1.239 17.457 19.000 -0.507 0.000 0.815 287 A HN 0.188 nan 8.150 nan 0.000 0.443 288 V N -0.085 119.779 119.914 -0.083 0.000 2.255 288 V HA -0.251 3.846 4.120 -0.040 0.000 0.247 288 V C 2.817 178.904 176.094 -0.013 0.000 1.051 288 V CA 2.449 64.717 62.300 -0.052 0.000 1.018 288 V CB -0.947 30.843 31.823 -0.054 0.000 0.641 288 V HN 0.560 nan 8.190 nan 0.000 0.445 289 S N 0.093 115.806 115.700 0.021 0.000 2.359 289 S HA -0.195 4.251 4.470 -0.040 0.000 0.224 289 S C 2.203 176.779 174.600 -0.040 0.000 1.035 289 S CA 1.820 60.024 58.200 0.006 0.000 1.018 289 S CB -0.327 62.908 63.200 0.058 0.000 0.876 289 S HN 0.627 nan 8.310 nan 0.000 0.448 290 S N 1.683 117.354 115.700 -0.049 0.000 2.383 290 S HA 0.078 4.525 4.470 -0.040 0.000 0.227 290 S C 1.816 176.410 174.600 -0.009 0.000 1.026 290 S CA 0.753 58.909 58.200 -0.073 0.000 0.981 290 S CB -0.402 62.683 63.200 -0.192 0.000 0.818 290 S HN 0.337 nan 8.310 nan 0.000 0.472 291 L N 1.016 122.252 121.223 0.023 0.000 2.046 291 L HA -0.108 4.208 4.340 -0.040 0.000 0.208 291 L C 2.675 179.551 176.870 0.010 0.000 1.077 291 L CA 1.280 56.145 54.840 0.041 0.000 0.747 291 L CB -0.406 41.692 42.059 0.064 0.000 0.896 291 L HN 0.221 nan 8.230 nan 0.000 0.432 292 R N -0.059 120.432 120.500 -0.015 0.000 2.115 292 R HA -0.135 4.182 4.340 -0.040 0.000 0.230 292 R C 2.286 178.559 176.300 -0.046 0.000 1.111 292 R CA 1.071 57.158 56.100 -0.022 0.000 0.976 292 R CB -0.156 30.130 30.300 -0.025 0.000 0.870 292 R HN 0.339 nan 8.270 nan 0.000 0.445 293 K N 0.506 120.825 120.400 -0.134 0.000 2.025 293 K HA -0.060 4.236 4.320 -0.040 0.000 0.207 293 K C 2.215 178.848 176.600 0.056 0.000 1.049 293 K CA 1.337 57.474 56.287 -0.249 0.000 0.933 293 K CB -0.187 32.012 32.500 -0.502 0.000 0.714 293 K HN 0.120 nan 8.250 nan 0.000 0.438 294 A N 1.647 124.526 122.820 0.098 0.000 1.917 294 A HA -0.212 4.085 4.320 -0.040 0.000 0.219 294 A C 2.382 180.032 177.584 0.111 0.000 1.182 294 A CA 2.097 54.255 52.037 0.202 0.000 0.633 294 A CB -0.836 18.269 19.000 0.174 0.000 0.819 294 A HN 0.365 nan 8.150 nan 0.000 0.448 295 A N -0.510 122.342 122.820 0.053 0.000 1.902 295 A HA -0.194 4.102 4.320 -0.040 0.000 0.217 295 A C 2.057 179.669 177.584 0.047 0.000 1.181 295 A CA 1.867 53.922 52.037 0.030 0.000 0.623 295 A CB -0.537 18.475 19.000 0.020 0.000 0.818 295 A HN 0.706 nan 8.150 nan 0.000 0.443 296 E N -0.159 120.098 120.200 0.095 0.000 2.072 296 E HA -0.167 4.159 4.350 -0.040 0.000 0.191 296 E C 1.864 178.501 176.600 0.061 0.000 0.985 296 E CA 1.252 57.747 56.400 0.159 0.000 0.801 296 E CB -0.256 29.645 29.700 0.334 0.000 0.750 296 E HN 0.650 nan 8.360 nan 0.000 0.452 297 I N 1.009 121.512 120.570 -0.111 0.000 2.127 297 I HA -0.331 3.815 4.170 -0.040 0.000 0.241 297 I C 2.488 178.407 176.117 -0.329 0.000 1.075 297 I CA 1.132 62.063 61.300 -0.616 0.000 1.334 297 I CB -0.287 37.097 38.000 -1.027 0.000 1.040 297 I HN 0.202 nan 8.210 nan 0.000 0.405 298 L N 0.083 121.259 121.223 -0.078 0.000 2.083 298 L HA -0.227 4.090 4.340 -0.040 0.000 0.209 298 L C 2.644 179.495 176.870 -0.032 0.000 1.083 298 L CA 1.428 56.257 54.840 -0.019 0.000 0.752 298 L CB -0.577 41.471 42.059 -0.018 0.000 0.899 298 L HN 0.342 nan 8.230 nan 0.000 0.433 299 E N 0.524 120.715 120.200 -0.016 0.000 2.028 299 E HA -0.216 4.111 4.350 -0.040 0.000 0.191 299 E C 2.121 178.731 176.600 0.017 0.000 0.988 299 E CA 1.229 57.634 56.400 0.009 0.000 0.799 299 E CB 0.179 29.898 29.700 0.032 0.000 0.755 299 E HN 0.406 nan 8.360 nan 0.000 0.447 300 K N -0.265 120.151 120.400 0.027 0.000 2.137 300 K HA -0.009 4.287 4.320 -0.040 0.000 0.202 300 K C 2.066 178.698 176.600 0.053 0.000 1.052 300 K CA 0.764 57.102 56.287 0.086 0.000 0.961 300 K CB 0.427 33.063 32.500 0.228 0.000 0.741 300 K HN 0.034 nan 8.250 nan 0.000 0.452 301 V N 1.325 121.192 119.914 -0.078 0.000 2.403 301 V HA -0.106 3.990 4.120 -0.040 0.000 0.239 301 V C 1.175 177.256 176.094 -0.021 0.000 1.041 301 V CA 1.521 63.770 62.300 -0.084 0.000 1.051 301 V CB -0.436 31.190 31.823 -0.328 0.000 0.704 301 V HN 0.252 nan 8.190 nan 0.000 0.472 302 N N 0.040 118.721 118.700 -0.031 0.000 2.463 302 N HA -0.013 4.703 4.740 -0.040 0.000 0.181 302 N C 0.107 175.627 175.510 0.016 0.000 1.078 302 N CA 0.098 53.165 53.050 0.028 0.000 0.902 302 N CB 0.056 38.585 38.487 0.069 0.000 0.970 302 N HN 0.178 nan 8.380 nan 0.000 0.451 303 K N 0.238 120.642 120.400 0.007 0.000 3.071 303 K HA -0.200 4.097 4.320 -0.040 0.000 0.265 303 K C -0.985 175.614 176.600 -0.002 0.000 1.060 303 K CA 0.803 57.096 56.287 0.009 0.000 0.767 303 K CB -1.973 30.536 32.500 0.016 0.000 1.241 303 K HN 0.445 nan 8.250 nan 0.000 0.486 304 K N 1.000 121.393 120.400 -0.012 0.000 2.360 304 K HA 0.125 4.422 4.320 -0.040 0.000 0.235 304 K C 1.383 177.965 176.600 -0.030 0.000 1.077 304 K CA 0.202 56.472 56.287 -0.028 0.000 1.035 304 K CB 0.596 33.067 32.500 -0.048 0.000 1.623 304 K HN 0.289 nan 8.250 nan 0.000 0.462 305 T N -1.969 112.572 114.554 -0.020 0.000 2.985 305 T HA -0.071 4.255 4.350 -0.040 0.000 0.266 305 T C 1.937 176.622 174.700 -0.024 0.000 1.076 305 T CA 0.839 62.930 62.100 -0.016 0.000 1.135 305 T CB 0.093 68.957 68.868 -0.006 0.000 0.890 305 T HN 0.328 nan 8.240 nan 0.000 0.480 306 A N 1.489 124.290 122.820 -0.032 0.000 1.873 306 A HA 0.204 4.500 4.320 -0.040 0.000 0.215 306 A C 2.265 179.818 177.584 -0.051 0.000 1.186 306 A CA 1.247 53.261 52.037 -0.037 0.000 0.616 306 A CB -0.939 18.037 19.000 -0.039 0.000 0.823 306 A HN 0.434 nan 8.150 nan 0.000 0.442 307 L N -0.138 121.043 121.223 -0.069 0.000 2.093 307 L HA -0.088 4.228 4.340 -0.040 0.000 0.208 307 L C 2.703 179.522 176.870 -0.085 0.000 1.085 307 L CA 2.187 56.969 54.840 -0.097 0.000 0.755 307 L CB -0.604 41.371 42.059 -0.140 0.000 0.904 307 L HN 0.406 nan 8.230 nan 0.000 0.435 308 S N -0.632 115.031 115.700 -0.061 0.000 2.359 308 S HA -0.304 4.142 4.470 -0.040 0.000 0.224 308 S C 2.230 176.813 174.600 -0.027 0.000 1.035 308 S CA 1.917 60.095 58.200 -0.036 0.000 1.018 308 S CB -0.316 62.874 63.200 -0.017 0.000 0.876 308 S HN 0.529 nan 8.310 nan 0.000 0.448 309 K N 0.485 120.869 120.400 -0.026 0.000 2.097 309 K HA -0.123 4.173 4.320 -0.040 0.000 0.206 309 K C 2.007 178.591 176.600 -0.026 0.000 1.049 309 K CA 1.675 57.949 56.287 -0.021 0.000 0.933 309 K CB -0.255 32.233 32.500 -0.019 0.000 0.717 309 K HN 0.504 nan 8.250 nan 0.000 0.442 310 E N 0.146 120.322 120.200 -0.039 0.000 2.085 310 E HA -0.223 4.103 4.350 -0.040 0.000 0.194 310 E C 2.199 178.779 176.600 -0.034 0.000 0.994 310 E CA 1.634 58.008 56.400 -0.042 0.000 0.801 310 E CB -0.162 29.502 29.700 -0.061 0.000 0.743 310 E HN 0.415 nan 8.360 nan 0.000 0.453 311 C N 0.813 120.089 119.300 -0.039 0.000 2.432 311 C HA -0.093 4.344 4.460 -0.040 0.000 0.277 311 C C 2.468 177.453 174.990 -0.007 0.000 1.249 311 C CA 0.524 59.529 59.018 -0.022 0.000 1.725 311 C CB -0.588 27.136 27.740 -0.027 0.000 2.028 311 C HN 0.378 nan 8.230 nan 0.000 0.477 312 K N 0.660 121.054 120.400 -0.010 0.000 2.057 312 K HA -0.152 4.144 4.320 -0.040 0.000 0.207 312 K C 1.575 178.168 176.600 -0.011 0.000 1.049 312 K CA 1.655 57.938 56.287 -0.006 0.000 0.931 312 K CB -0.257 32.241 32.500 -0.002 0.000 0.714 312 K HN 0.464 nan 8.250 nan 0.000 0.440 313 D N 0.885 121.277 120.400 -0.014 0.000 2.117 313 D HA -0.157 4.460 4.640 -0.040 0.000 0.197 313 D C 1.823 178.110 176.300 -0.022 0.000 0.987 313 D CA 0.788 54.777 54.000 -0.018 0.000 0.829 313 D CB -0.187 40.602 40.800 -0.018 0.000 0.961 313 D HN 0.020 nan 8.370 nan 0.000 0.460 314 L N 0.949 122.162 121.223 -0.016 0.000 2.046 314 L HA -0.043 4.273 4.340 -0.040 0.000 0.208 314 L C 2.123 178.971 176.870 -0.036 0.000 1.077 314 L CA 1.763 56.593 54.840 -0.016 0.000 0.747 314 L CB -0.874 41.197 42.059 0.020 0.000 0.896 314 L HN -0.025 nan 8.230 nan 0.000 0.432 315 A N -0.922 121.883 122.820 -0.025 0.000 1.917 315 A HA -0.318 3.979 4.320 -0.040 0.000 0.219 315 A C 2.289 179.838 177.584 -0.058 0.000 1.182 315 A CA 2.005 54.016 52.037 -0.044 0.000 0.633 315 A CB -0.798 18.188 19.000 -0.023 0.000 0.819 315 A HN 0.588 nan 8.150 nan 0.000 0.448 316 Q N -0.127 119.649 119.800 -0.040 0.000 2.079 316 Q HA -0.169 4.148 4.340 -0.040 0.000 0.200 316 Q C 1.947 177.914 176.000 -0.055 0.000 0.974 316 Q CA 2.206 57.986 55.803 -0.039 0.000 0.840 316 Q CB -0.372 28.352 28.738 -0.023 0.000 0.898 316 Q HN 0.774 nan 8.270 nan 0.000 0.430 317 E N -1.141 119.023 120.200 -0.060 0.000 2.051 317 E HA -0.159 4.168 4.350 -0.040 0.000 0.192 317 E C 1.793 178.327 176.600 -0.109 0.000 0.991 317 E CA 1.537 57.894 56.400 -0.071 0.000 0.799 317 E CB 0.060 29.719 29.700 -0.068 0.000 0.748 317 E HN 0.280 nan 8.360 nan 0.000 0.449 318 V N 1.244 121.073 119.914 -0.140 0.000 2.295 318 V HA -0.250 3.846 4.120 -0.040 0.000 0.246 318 V C 2.437 178.395 176.094 -0.227 0.000 1.049 318 V CA 2.231 64.404 62.300 -0.212 0.000 1.024 318 V CB -0.649 31.026 31.823 -0.248 0.000 0.648 318 V HN 0.383 nan 8.190 nan 0.000 0.447 319 E N 0.122 120.213 120.200 -0.182 0.000 2.058 319 E HA -0.252 4.074 4.350 -0.040 0.000 0.194 319 E C 2.213 178.747 176.600 -0.110 0.000 0.997 319 E CA 2.057 58.357 56.400 -0.167 0.000 0.801 319 E CB -0.179 29.473 29.700 -0.080 0.000 0.746 319 E HN 0.616 nan 8.360 nan 0.000 0.450 320 T N 0.435 114.946 114.554 -0.071 0.000 2.746 320 T HA -0.137 4.189 4.350 -0.040 0.000 0.267 320 T C 1.822 176.507 174.700 -0.024 0.000 1.039 320 T CA 1.347 63.425 62.100 -0.035 0.000 1.142 320 T CB -0.294 68.558 68.868 -0.026 0.000 0.866 320 T HN 0.358 nan 8.240 nan 0.000 0.444 321 A N 0.896 123.690 122.820 -0.044 0.000 1.930 321 A HA 0.085 4.381 4.320 -0.040 0.000 0.217 321 A C 2.289 179.896 177.584 0.037 0.000 1.175 321 A CA 0.974 53.029 52.037 0.030 0.000 0.627 321 A CB -0.737 18.202 19.000 -0.101 0.000 0.815 321 A HN 0.458 nan 8.150 nan 0.000 0.443 322 L N -0.622 120.528 121.223 -0.121 0.000 2.017 322 L HA -0.212 4.104 4.340 -0.040 0.000 0.208 322 L C 2.564 179.457 176.870 0.038 0.000 1.073 322 L CA 1.787 56.532 54.840 -0.158 0.000 0.745 322 L CB -0.396 41.318 42.059 -0.575 0.000 0.894 322 L HN 0.338 nan 8.230 nan 0.000 0.432 323 K N -0.122 120.304 120.400 0.044 0.000 2.147 323 K HA -0.234 4.062 4.320 -0.040 0.000 0.205 323 K C 2.137 178.770 176.600 0.056 0.000 1.049 323 K CA 1.308 57.663 56.287 0.114 0.000 0.936 323 K CB -0.073 32.480 32.500 0.088 0.000 0.722 323 K HN 0.189 nan 8.250 nan 0.000 0.446 324 K N -0.281 120.109 120.400 -0.016 0.000 2.116 324 K HA -0.091 4.205 4.320 -0.040 0.000 0.203 324 K C 1.192 177.610 176.600 -0.302 0.000 1.052 324 K CA 1.190 57.360 56.287 -0.196 0.000 0.952 324 K CB 0.176 32.487 32.500 -0.315 0.000 0.729 324 K HN 0.102 nan 8.250 nan 0.000 0.446 325 Y N -1.316 119.016 120.300 0.054 0.000 2.483 325 Y HA 0.321 4.848 4.550 -0.038 0.000 0.258 325 Y C 1.693 177.707 175.900 0.191 0.000 1.083 325 Y CA 0.266 58.420 58.100 0.089 0.000 1.283 325 Y CB 0.677 39.136 38.460 -0.002 0.000 1.178 325 Y HN 0.088 nan 8.280 nan 0.000 0.515 326 A N -0.232 122.780 122.820 0.321 0.000 2.238 326 A HA 0.290 4.587 4.320 -0.040 0.000 0.210 326 A C 0.343 178.194 177.584 0.445 0.000 1.179 326 A CA 0.209 52.476 52.037 0.384 0.000 0.827 326 A CB -0.322 18.878 19.000 0.333 0.000 0.856 326 A HN 0.013 nan 8.150 nan 0.000 0.488 327 V N 0.113 120.226 119.914 0.333 0.000 2.407 327 V HA 0.307 4.403 4.120 -0.040 0.000 0.278 327 V C -0.689 175.496 176.094 0.151 0.000 1.037 327 V CA -0.437 61.982 62.300 0.199 0.000 0.900 327 V CB 0.736 32.608 31.823 0.082 0.000 0.983 327 V HN 0.398 nan 8.190 nan 0.000 0.459 328 Y N 4.238 124.496 120.300 -0.070 0.000 2.341 328 Y HA 0.479 5.006 4.550 -0.039 0.000 0.338 328 Y C 0.396 176.215 175.900 -0.136 0.000 0.965 328 Y CA -0.911 57.066 58.100 -0.204 0.000 1.108 328 Y CB 1.470 39.751 38.460 -0.299 0.000 1.180 328 Y HN 0.633 nan 8.280 nan 0.000 0.458 329 N N 5.031 123.404 118.700 -0.545 0.000 2.549 329 N HA -0.006 4.710 4.740 -0.040 0.000 0.267 329 N C -0.695 174.586 175.510 -0.382 0.000 1.182 329 N CA 0.121 52.954 53.050 -0.362 0.000 1.019 329 N CB -0.382 37.910 38.487 -0.326 0.000 1.380 329 N HN 0.609 nan 8.380 nan 0.000 0.505 330 H N 3.025 122.029 119.070 -0.110 0.000 2.722 330 H HA 0.115 4.647 4.556 -0.040 0.000 0.328 330 H C -1.474 173.854 175.328 0.001 0.000 1.067 330 H CA -1.411 54.681 56.048 0.074 0.000 1.447 330 H CB 1.365 31.219 29.762 0.152 0.000 1.469 330 H HN 0.259 nan 8.280 nan 0.000 0.544 331 P HA -0.096 nan 4.420 nan 0.000 0.220 331 P C 1.199 178.554 177.300 0.092 0.000 1.148 331 P CA 1.350 64.445 63.100 -0.009 0.000 0.803 331 P CB 0.400 32.053 31.700 -0.078 0.000 0.782 332 K N -1.730 118.852 120.400 0.305 0.000 2.214 332 K HA 0.003 4.299 4.320 -0.040 0.000 0.201 332 K C 1.434 177.904 176.600 -0.217 0.000 1.049 332 K CA 0.665 56.929 56.287 -0.039 0.000 0.978 332 K CB -0.061 32.311 32.500 -0.214 0.000 0.842 332 K HN -0.012 nan 8.250 nan 0.000 0.474 333 Y N 0.291 120.632 120.300 0.069 0.000 2.478 333 Y HA 0.263 4.789 4.550 -0.039 0.000 0.261 333 Y C 1.065 176.950 175.900 -0.025 0.000 1.127 333 Y CA 0.464 58.526 58.100 -0.064 0.000 1.288 333 Y CB 0.894 39.217 38.460 -0.228 0.000 1.084 333 Y HN 0.362 nan 8.280 nan 0.000 0.530 334 G N 0.668 109.549 108.800 0.135 0.000 2.615 334 G HA2 -0.250 3.686 3.960 -0.040 0.000 0.218 334 G HA3 -0.250 3.686 3.960 -0.040 0.000 0.218 334 G C -0.693 174.233 174.900 0.043 0.000 1.339 334 G CA -0.930 44.203 45.100 0.056 0.000 0.884 334 G HN 0.133 nan 8.290 nan 0.000 0.559 335 K N 0.579 120.965 120.400 -0.023 0.000 2.416 335 K HA 0.443 4.739 4.320 -0.040 0.000 0.283 335 K C 0.750 177.285 176.600 -0.109 0.000 1.037 335 K CA 0.823 57.069 56.287 -0.068 0.000 0.995 335 K CB 0.234 32.672 32.500 -0.102 0.000 0.938 335 K HN 0.723 nan 8.250 nan 0.000 0.475 336 I N -1.207 119.307 120.570 -0.093 0.000 3.042 336 I HA 0.397 4.544 4.170 -0.040 0.000 0.310 336 I C -1.060 174.985 176.117 -0.120 0.000 1.117 336 I CA -1.426 59.789 61.300 -0.142 0.000 1.003 336 I CB 1.251 39.181 38.000 -0.115 0.000 1.228 336 I HN 0.292 nan 8.210 nan 0.000 0.443 337 Y N 2.699 123.058 120.300 0.097 0.000 2.336 337 Y HA 0.603 5.129 4.550 -0.039 0.000 0.335 337 Y C 0.951 176.947 175.900 0.161 0.000 1.046 337 Y CA -0.325 57.875 58.100 0.167 0.000 1.198 337 Y CB 1.100 39.671 38.460 0.186 0.000 1.182 337 Y HN 0.729 nan 8.280 nan 0.000 0.502 338 A N 3.374 126.411 122.820 0.361 0.000 2.425 338 A HA 0.095 4.391 4.320 -0.040 0.000 0.242 338 A C 0.848 178.644 177.584 0.354 0.000 1.077 338 A CA -0.258 51.960 52.037 0.301 0.000 0.781 338 A CB -0.010 19.212 19.000 0.369 0.000 1.020 338 A HN 0.887 nan 8.150 nan 0.000 0.494 339 F N 0.321 120.370 119.950 0.165 0.000 2.163 339 F HA 0.094 4.597 4.527 -0.040 0.000 0.297 339 F C 0.833 176.723 175.800 0.150 0.000 1.094 339 F CA 1.667 59.746 58.000 0.131 0.000 1.290 339 F CB 0.208 39.231 39.000 0.039 0.000 1.017 339 F HN 0.683 nan 8.300 nan 0.000 0.483 340 E N -0.936 119.397 120.200 0.221 0.000 2.367 340 E HA 0.530 4.856 4.350 -0.040 0.000 0.273 340 E C -1.350 175.376 176.600 0.209 0.000 0.903 340 E CA -0.931 55.554 56.400 0.141 0.000 0.764 340 E CB 2.912 32.725 29.700 0.188 0.000 1.252 340 E HN -0.049 nan 8.360 nan 0.000 0.446 341 V N -1.393 118.627 119.914 0.177 0.000 3.160 341 V HA 0.545 4.641 4.120 -0.040 0.000 0.310 341 V C -0.692 175.500 176.094 0.163 0.000 1.181 341 V CA -0.688 61.698 62.300 0.143 0.000 1.047 341 V CB 2.015 33.923 31.823 0.142 0.000 1.068 341 V HN 0.841 nan 8.190 nan 0.000 0.441 342 D N -0.745 119.726 120.400 0.118 0.000 2.469 342 D HA 0.324 4.940 4.640 -0.040 0.000 0.213 342 D C 1.355 177.735 176.300 0.133 0.000 1.135 342 D CA 0.755 54.789 54.000 0.057 0.000 0.834 342 D CB 0.741 41.610 40.800 0.114 0.000 1.009 342 D HN 1.813 nan 8.370 nan 0.000 0.507 343 G N 0.213 109.098 108.800 0.142 0.000 2.234 343 G HA2 -0.368 3.568 3.960 -0.040 0.000 0.260 343 G HA3 -0.368 3.568 3.960 -0.040 0.000 0.260 343 G C 0.695 175.485 174.900 -0.183 0.000 0.987 343 G CA 0.402 45.421 45.100 -0.136 0.000 0.625 343 G HN 0.335 nan 8.290 nan 0.000 0.532 344 F N 0.606 120.567 119.950 0.019 0.000 2.664 344 F HA 0.410 4.912 4.527 -0.041 0.000 0.296 344 F C 2.257 178.096 175.800 0.065 0.000 1.125 344 F CA 1.584 59.605 58.000 0.035 0.000 1.444 344 F CB 0.641 39.645 39.000 0.006 0.000 1.114 344 F HN 0.795 nan 8.300 nan 0.000 0.576 345 G N -0.549 108.378 108.800 0.211 0.000 2.227 345 G HA2 -0.206 3.731 3.960 -0.040 0.000 0.168 345 G HA3 -0.206 3.731 3.960 -0.040 0.000 0.168 345 G C -0.009 174.917 174.900 0.043 0.000 1.006 345 G CA -0.663 44.527 45.100 0.149 0.000 0.684 345 G HN 0.165 nan 8.290 nan 0.000 0.489 346 N N 0.782 119.488 118.700 0.010 0.000 2.530 346 N HA 0.559 5.276 4.740 -0.040 0.000 0.277 346 N C -0.534 174.823 175.510 -0.255 0.000 1.168 346 N CA 0.365 53.407 53.050 -0.013 0.000 0.979 346 N CB 0.690 39.199 38.487 0.036 0.000 1.141 346 N HN 0.487 nan 8.380 nan 0.000 0.459 347 H N -0.946 118.207 119.070 0.139 0.000 2.851 347 H HA 0.286 4.818 4.556 -0.039 0.000 0.372 347 H C -0.896 174.502 175.328 0.116 0.000 1.158 347 H CA -0.578 55.543 56.048 0.121 0.000 1.159 347 H CB 1.552 31.329 29.762 0.025 0.000 1.757 347 H HN 0.506 nan 8.280 nan 0.000 0.546 348 H N 2.736 121.915 119.070 0.183 0.000 2.638 348 H HA 0.409 4.941 4.556 -0.040 0.000 0.317 348 H C -0.730 174.707 175.328 0.182 0.000 1.006 348 H CA -0.621 55.530 56.048 0.172 0.000 1.222 348 H CB 0.683 30.584 29.762 0.231 0.000 1.419 348 H HN 0.370 nan 8.280 nan 0.000 0.489 352 D N 0.727 120.709 120.400 -0.698 0.000 2.252 352 D HA 0.549 5.165 4.640 -0.040 0.000 0.245 352 D C 0.548 176.660 176.300 -0.313 0.000 1.009 352 D CA -0.398 53.309 54.000 -0.489 0.000 0.870 352 D CB 2.183 42.736 40.800 -0.411 0.000 1.251 352 D HN 0.371 nan 8.370 nan 0.000 0.460 353 A N 3.833 126.382 122.820 -0.452 0.000 2.019 353 A HA -0.122 4.174 4.320 -0.040 0.000 0.219 353 A C 1.049 178.477 177.584 -0.260 0.000 1.164 353 A CA 0.702 52.535 52.037 -0.339 0.000 0.644 353 A CB -0.324 18.420 19.000 -0.427 0.000 0.805 353 A HN 0.638 nan 8.150 nan 0.000 0.449 354 N N 0.447 118.943 118.700 -0.340 0.000 2.492 354 N HA 0.221 4.938 4.740 -0.040 0.000 0.262 354 N C -0.747 174.823 175.510 0.101 0.000 1.202 354 N CA 0.164 53.156 53.050 -0.097 0.000 0.926 354 N CB 1.210 39.669 38.487 -0.048 0.000 1.078 354 N HN 0.046 nan 8.380 nan 0.000 0.454 355 V N 4.944 125.003 119.914 0.241 0.000 2.432 355 V HA 0.212 4.309 4.120 -0.040 0.000 0.275 355 V C -1.785 174.512 176.094 0.339 0.000 1.043 355 V CA -1.440 61.004 62.300 0.240 0.000 0.925 355 V CB 1.234 33.204 31.823 0.244 0.000 0.985 355 V HN 0.561 nan 8.190 nan 0.000 0.466 356 P HA 0.239 nan 4.420 nan 0.000 0.282 356 P C -0.546 176.803 177.300 0.082 0.000 1.262 356 P CA 0.010 63.096 63.100 -0.024 0.000 0.773 356 P CB 1.197 32.837 31.700 -0.100 0.000 0.879 357 S N 2.419 118.170 115.700 0.085 0.000 2.677 357 S HA 0.406 4.853 4.470 -0.040 0.000 0.304 357 S C 1.285 175.985 174.600 0.166 0.000 1.108 357 S CA -0.928 57.381 58.200 0.182 0.000 0.944 357 S CB 0.944 64.223 63.200 0.132 0.000 1.127 357 S HN 0.218 nan 8.310 nan 0.000 0.511 358 L N 0.325 121.703 121.223 0.258 0.000 2.012 358 L HA -0.092 4.224 4.340 -0.040 0.000 0.210 358 L C 2.525 179.554 176.870 0.264 0.000 1.073 358 L CA 1.179 56.161 54.840 0.237 0.000 0.748 358 L CB -0.666 41.570 42.059 0.295 0.000 0.891 358 L HN 0.710 nan 8.230 nan 0.000 0.431 359 L N 0.014 121.376 121.223 0.231 0.000 2.042 359 L HA -0.080 4.236 4.340 -0.040 0.000 0.210 359 L C 1.519 178.546 176.870 0.262 0.000 1.076 359 L CA 1.588 56.591 54.840 0.272 0.000 0.749 359 L CB -0.576 41.608 42.059 0.209 0.000 0.893 359 L HN 0.175 nan 8.230 nan 0.000 0.432 363 Y N 1.531 121.690 120.300 -0.234 0.000 2.145 363 Y HA -0.035 4.491 4.550 -0.040 0.000 0.286 363 Y C 1.690 177.415 175.900 -0.291 0.000 1.145 363 Y CA 1.578 59.540 58.100 -0.231 0.000 1.148 363 Y CB -0.485 37.813 38.460 -0.271 0.000 0.981 363 Y HN -0.097 nan 8.280 nan 0.000 0.507 364 L N -0.184 120.740 121.223 -0.498 0.000 2.376 364 L HA 0.044 4.361 4.340 -0.040 0.000 0.219 364 L C 1.695 178.318 176.870 -0.411 0.000 1.133 364 L CA 1.024 55.489 54.840 -0.625 0.000 0.816 364 L CB -0.781 40.879 42.059 -0.665 0.000 0.933 364 L HN 0.631 nan 8.230 nan 0.000 0.449 365 G N -0.346 108.267 108.800 -0.311 0.000 2.130 365 G HA2 -0.219 3.717 3.960 -0.040 0.000 0.216 365 G HA3 -0.219 3.717 3.960 -0.040 0.000 0.216 365 G C 0.309 175.117 174.900 -0.153 0.000 0.999 365 G CA 0.279 45.259 45.100 -0.201 0.000 0.686 365 G HN 0.304 nan 8.290 nan 0.000 0.515 366 D N -0.786 119.502 120.400 -0.186 0.000 2.305 366 D HA 0.206 4.822 4.640 -0.040 0.000 0.206 366 D C 1.535 177.727 176.300 -0.180 0.000 0.974 366 D CA 1.492 55.420 54.000 -0.120 0.000 0.871 366 D CB 0.762 41.501 40.800 -0.102 0.000 0.947 366 D HN 1.075 nan 8.370 nan 0.000 0.516 367 V N -1.934 117.807 119.914 -0.289 0.000 3.078 367 V HA 0.448 4.544 4.120 -0.040 0.000 0.311 367 V C -0.319 175.639 176.094 -0.226 0.000 1.138 367 V CA -1.252 60.887 62.300 -0.267 0.000 1.007 367 V CB 2.453 34.047 31.823 -0.382 0.000 1.045 367 V HN -0.177 nan 8.190 nan 0.000 0.432 368 N N 1.188 119.811 118.700 -0.128 0.000 2.518 368 N HA 0.098 4.815 4.740 -0.040 0.000 0.266 368 N C 0.869 176.295 175.510 -0.141 0.000 1.196 368 N CA 0.597 53.587 53.050 -0.101 0.000 0.947 368 N CB 1.870 40.341 38.487 -0.027 0.000 1.098 368 N HN 0.801 nan 8.380 nan 0.000 0.450 369 V N 3.624 123.451 119.914 -0.145 0.000 2.720 369 V HA -0.135 3.962 4.120 -0.040 0.000 0.256 369 V C 1.167 177.308 176.094 0.079 0.000 1.082 369 V CA 1.577 63.800 62.300 -0.129 0.000 1.101 369 V CB -0.432 31.354 31.823 -0.062 0.000 0.693 369 V HN 0.620 nan 8.190 nan 0.000 0.479 370 N N 0.469 119.203 118.700 0.057 0.000 2.235 370 N HA 0.056 4.773 4.740 -0.040 0.000 0.209 370 N C 0.143 175.711 175.510 0.097 0.000 1.122 370 N CA 0.032 53.134 53.050 0.087 0.000 0.845 370 N CB -0.119 38.398 38.487 0.051 0.000 1.004 370 N HN 0.544 nan 8.380 nan 0.000 0.499 371 D N 2.451 122.922 120.400 0.118 0.000 2.472 371 D HA -0.020 4.596 4.640 -0.040 0.000 0.248 371 D C -1.171 175.214 176.300 0.141 0.000 1.174 371 D CA -1.378 52.703 54.000 0.135 0.000 0.883 371 D CB 1.343 42.248 40.800 0.174 0.000 1.149 371 D HN 0.107 nan 8.370 nan 0.000 0.488 372 P HA -0.147 nan 4.420 nan 0.000 0.218 372 P C 1.803 179.100 177.300 -0.005 0.000 1.148 372 P CA 0.956 64.076 63.100 0.034 0.000 0.822 372 P CB 0.263 31.971 31.700 0.013 0.000 0.784 373 I N -1.743 118.803 120.570 -0.040 0.000 2.252 373 I HA -0.247 3.900 4.170 -0.040 0.000 0.245 373 I C 2.774 178.805 176.117 -0.144 0.000 1.102 373 I CA 1.374 62.543 61.300 -0.219 0.000 1.385 373 I CB -0.881 36.806 38.000 -0.522 0.000 1.064 373 I HN -0.122 nan 8.210 nan 0.000 0.414 374 Y N 1.882 122.202 120.300 0.034 0.000 2.181 374 Y HA -0.261 4.265 4.550 -0.040 0.000 0.288 374 Y C 2.689 178.619 175.900 0.049 0.000 1.146 374 Y CA 1.578 59.757 58.100 0.132 0.000 1.164 374 Y CB -0.218 38.316 38.460 0.124 0.000 0.982 374 Y HN 0.114 nan 8.280 nan 0.000 0.515 375 Q N 0.428 120.148 119.800 -0.134 0.000 2.124 375 Q HA -0.170 4.147 4.340 -0.040 0.000 0.202 375 Q C 1.850 177.733 176.000 -0.196 0.000 0.977 375 Q CA 1.390 57.081 55.803 -0.187 0.000 0.850 375 Q CB -0.475 28.256 28.738 -0.011 0.000 0.901 375 Q HN 0.577 nan 8.270 nan 0.000 0.429 376 N N -0.035 118.587 118.700 -0.129 0.000 2.084 376 N HA -0.096 4.620 4.740 -0.040 0.000 0.190 376 N C 1.794 177.218 175.510 -0.144 0.000 1.030 376 N CA 1.640 54.643 53.050 -0.079 0.000 0.849 376 N CB -0.572 37.890 38.487 -0.042 0.000 1.012 376 N HN 0.212 nan 8.380 nan 0.000 0.423 377 T N 1.036 115.479 114.554 -0.186 0.000 2.720 377 T HA -0.137 4.189 4.350 -0.040 0.000 0.268 377 T C 1.986 176.562 174.700 -0.207 0.000 1.037 377 T CA 0.994 63.015 62.100 -0.133 0.000 1.144 377 T CB -0.053 68.807 68.868 -0.013 0.000 0.864 377 T HN 0.260 nan 8.240 nan 0.000 0.444 378 R N 0.635 120.881 120.500 -0.423 0.000 2.091 378 R HA -0.041 4.275 4.340 -0.040 0.000 0.238 378 R C 2.720 178.887 176.300 -0.222 0.000 1.136 378 R CA 1.342 57.224 56.100 -0.363 0.000 0.959 378 R CB -0.060 29.944 30.300 -0.493 0.000 0.856 378 R HN 0.334 nan 8.270 nan 0.000 0.437 379 R N -0.827 119.542 120.500 -0.218 0.000 2.075 379 R HA -0.151 4.165 4.340 -0.040 0.000 0.232 379 R C 2.176 178.202 176.300 -0.457 0.000 1.126 379 R CA 1.618 57.613 56.100 -0.176 0.000 0.963 379 R CB -0.440 29.865 30.300 0.009 0.000 0.858 379 R HN 0.225 nan 8.270 nan 0.000 0.435 380 F N 1.649 121.050 119.950 -0.915 0.000 2.075 380 F HA -0.228 4.275 4.527 -0.040 0.000 0.297 380 F C 2.100 177.517 175.800 -0.638 0.000 1.113 380 F CA 1.711 58.944 58.000 -1.278 0.000 1.218 380 F CB -0.497 37.843 39.000 -1.099 0.000 0.984 380 F HN -0.159 nan 8.300 nan 0.000 0.472 381 V N -2.137 117.382 119.914 -0.659 0.000 2.548 381 V HA -0.199 3.898 4.120 -0.040 0.000 0.249 381 V C 1.477 177.243 176.094 -0.546 0.000 1.055 381 V CA 1.197 63.126 62.300 -0.618 0.000 1.065 381 V CB -1.254 30.461 31.823 -0.180 0.000 0.681 381 V HN 0.581 nan 8.190 nan 0.000 0.462 382 W N 3.170 124.089 121.300 -0.635 0.000 2.237 382 W HA 0.614 5.251 4.660 -0.040 0.000 0.420 382 W C 0.158 175.944 176.519 -1.221 0.000 0.635 382 W CA 0.502 57.394 57.345 -0.755 0.000 2.255 382 W CB 0.175 29.415 29.460 -0.367 0.000 1.432 382 W HN 0.610 nan 8.180 nan 0.000 0.643 383 S N -1.603 113.189 115.700 -1.513 0.000 2.588 383 S HA 0.222 4.668 4.470 -0.040 0.000 0.269 383 S C 0.149 174.300 174.600 -0.748 0.000 1.157 383 S CA -0.713 56.867 58.200 -1.034 0.000 0.824 383 S CB 1.669 64.599 63.200 -0.451 0.000 1.126 383 S HN 0.231 nan 8.310 nan 0.000 0.464 384 E N 0.175 120.210 120.200 -0.274 0.000 2.511 384 E HA -0.019 4.307 4.350 -0.040 0.000 0.196 384 E C 0.095 176.642 176.600 -0.089 0.000 1.066 384 E CA 0.298 56.662 56.400 -0.060 0.000 0.871 384 E CB -0.114 29.607 29.700 0.036 0.000 0.863 384 E HN 0.520 nan 8.360 nan 0.000 0.520 385 D N 0.798 121.126 120.400 -0.121 0.000 2.323 385 D HA -0.075 4.541 4.640 -0.040 0.000 0.209 385 D C 0.576 176.800 176.300 -0.126 0.000 0.973 385 D CA 0.443 54.450 54.000 0.012 0.000 0.874 385 D CB -0.018 40.968 40.800 0.310 0.000 0.930 385 D HN 0.034 nan 8.370 nan 0.000 0.521 386 N N 1.799 120.201 118.700 -0.498 0.000 2.408 386 N HA 0.045 4.761 4.740 -0.040 0.000 0.257 386 N C -1.775 173.527 175.510 -0.345 0.000 1.064 386 N CA -1.753 50.983 53.050 -0.524 0.000 0.952 386 N CB 1.712 39.742 38.487 -0.762 0.000 1.093 386 N HN -0.216 nan 8.380 nan 0.000 0.490 387 P HA -0.121 nan 4.420 nan 0.000 0.220 387 P C -0.107 176.710 177.300 -0.805 0.000 1.144 387 P CA 1.403 64.211 63.100 -0.487 0.000 0.800 387 P CB -0.016 31.395 31.700 -0.482 0.000 0.772 388 Y N -2.531 117.480 120.300 -0.482 0.000 2.636 388 Y HA 0.317 4.844 4.550 -0.039 0.000 0.260 388 Y C 0.540 175.782 175.900 -1.097 0.000 1.177 388 Y CA -0.994 56.668 58.100 -0.731 0.000 1.209 388 Y CB -0.393 37.821 38.460 -0.410 0.000 1.166 388 Y HN -0.174 nan 8.280 nan 0.000 0.531 389 F N 1.397 120.729 119.950 -1.029 0.000 2.411 389 F HA 0.582 5.085 4.527 -0.040 0.000 0.350 389 F C -1.194 173.969 175.800 -1.061 0.000 1.114 389 F CA -1.272 56.137 58.000 -0.985 0.000 1.135 389 F CB 0.304 38.858 39.000 -0.743 0.000 1.120 389 F HN -0.216 nan 8.300 nan 0.000 0.495 390 F N 4.924 124.252 119.950 -1.037 0.000 2.532 390 F HA 0.535 5.038 4.527 -0.040 0.000 0.321 390 F C -0.477 174.756 175.800 -0.944 0.000 1.089 390 F CA -1.177 56.364 58.000 -0.765 0.000 0.926 390 F CB 1.975 40.684 39.000 -0.484 0.000 1.168 390 F HN 0.343 nan 8.300 nan 0.000 0.459 391 K N 1.327 121.517 120.400 -0.350 0.000 2.507 391 K HA 0.775 5.071 4.320 -0.040 0.000 0.251 391 K C -0.738 175.821 176.600 -0.069 0.000 0.943 391 K CA -0.410 55.739 56.287 -0.231 0.000 0.794 391 K CB 1.963 34.403 32.500 -0.100 0.000 1.188 391 K HN 0.910 nan 8.250 nan 0.000 0.428 392 G N 0.761 109.550 108.800 -0.018 0.000 2.911 392 G HA2 0.126 4.062 3.960 -0.040 0.000 0.299 392 G HA3 0.126 4.062 3.960 -0.040 0.000 0.299 392 G C -0.193 174.752 174.900 0.075 0.000 1.283 392 G CA -0.587 44.534 45.100 0.034 0.000 0.805 392 G HN 0.319 nan 8.290 nan 0.000 0.548 393 K N -0.447 120.009 120.400 0.093 0.000 2.148 393 K HA 0.143 4.439 4.320 -0.040 0.000 0.204 393 K C 2.519 179.182 176.600 0.105 0.000 1.050 393 K CA 1.793 58.136 56.287 0.093 0.000 0.942 393 K CB -0.344 32.210 32.500 0.089 0.000 0.724 393 K HN 0.721 nan 8.250 nan 0.000 0.446 394 A N -0.386 122.519 122.820 0.142 0.000 2.115 394 A HA 0.562 4.858 4.320 -0.040 0.000 0.211 394 A C 1.114 178.805 177.584 0.178 0.000 1.169 394 A CA 0.993 53.119 52.037 0.147 0.000 0.787 394 A CB 0.321 19.430 19.000 0.180 0.000 0.858 394 A HN 0.550 nan 8.150 nan 0.000 0.474 395 G N -0.830 108.101 108.800 0.218 0.000 2.325 395 G HA2 0.477 4.413 3.960 -0.040 0.000 0.295 395 G HA3 0.477 4.413 3.960 -0.040 0.000 0.295 395 G C -1.594 173.398 174.900 0.154 0.000 1.274 395 G CA -0.062 45.182 45.100 0.241 0.000 0.857 395 G HN 0.635 nan 8.290 nan 0.000 0.499 396 E N -1.538 118.745 120.200 0.137 0.000 2.433 396 E HA 0.778 5.104 4.350 -0.040 0.000 0.278 396 E C -0.074 176.425 176.600 -0.169 0.000 0.976 396 E CA -0.649 55.673 56.400 -0.131 0.000 0.793 396 E CB 2.196 31.853 29.700 -0.071 0.000 1.311 396 E HN 2.140 nan 8.360 nan 0.000 0.460 397 G N 0.393 108.757 108.800 -0.726 0.000 2.345 397 G HA2 0.265 4.201 3.960 -0.040 0.000 0.285 397 G HA3 0.265 4.201 3.960 -0.040 0.000 0.285 397 G C -1.588 172.840 174.900 -0.786 0.000 1.297 397 G CA -0.861 43.732 45.100 -0.845 0.000 0.875 397 G HN 0.498 nan 8.290 nan 0.000 0.506 398 I N 1.240 121.539 120.570 -0.452 0.000 2.392 398 I HA 0.631 4.777 4.170 -0.040 0.000 0.295 398 I C 1.145 177.169 176.117 -0.154 0.000 0.985 398 I CA 0.101 61.207 61.300 -0.324 0.000 1.221 398 I CB 1.760 39.634 38.000 -0.210 0.000 1.366 398 I HN 0.837 nan 8.210 nan 0.000 0.467 399 G N 3.082 111.811 108.800 -0.118 0.000 3.069 399 G HA2 0.841 4.777 3.960 -0.040 0.000 0.205 399 G HA3 0.841 4.777 3.960 -0.040 0.000 0.205 399 G C -0.158 174.599 174.900 -0.238 0.000 1.771 399 G CA -0.101 45.011 45.100 0.020 0.000 0.739 399 G HN 0.940 nan 8.290 nan 0.000 0.784 400 G N -1.464 107.347 108.800 0.018 0.000 2.341 400 G HA2 0.396 4.332 3.960 -0.040 0.000 0.293 400 G HA3 0.396 4.332 3.960 -0.040 0.000 0.293 400 G C -2.627 172.152 174.900 -0.201 0.000 1.298 400 G CA 0.310 45.154 45.100 -0.425 0.000 0.868 400 G HN 0.378 nan 8.290 nan 0.000 0.540 401 P HA 0.033 nan 4.420 nan 0.000 0.241 401 P C 1.056 178.457 177.300 0.168 0.000 1.191 401 P CA 0.823 63.934 63.100 0.017 0.000 0.771 401 P CB 0.150 31.839 31.700 -0.019 0.000 0.929 402 H N 1.046 120.169 119.070 0.088 0.000 2.290 402 H HA -0.083 4.448 4.556 -0.041 0.000 0.298 402 H C 1.630 177.092 175.328 0.224 0.000 1.087 402 H CA 1.886 58.049 56.048 0.192 0.000 1.291 402 H CB -0.185 29.753 29.762 0.294 0.000 1.369 402 H HN -0.058 nan 8.280 nan 0.000 0.492 403 I N -0.971 119.793 120.570 0.324 0.000 3.708 403 I HA 0.250 4.396 4.170 -0.040 0.000 0.302 403 I C 1.470 177.685 176.117 0.163 0.000 1.255 403 I CA 1.034 62.450 61.300 0.194 0.000 1.362 403 I CB -0.691 37.453 38.000 0.241 0.000 1.100 403 I HN 0.515 nan 8.210 nan 0.000 0.434 404 G N 0.568 109.518 108.800 0.251 0.000 2.548 404 G HA2 -0.222 3.715 3.960 -0.040 0.000 0.208 404 G HA3 -0.222 3.715 3.960 -0.040 0.000 0.208 404 G C -0.632 174.418 174.900 0.250 0.000 1.308 404 G CA -0.766 44.500 45.100 0.277 0.000 0.924 404 G HN -0.023 nan 8.290 nan 0.000 0.540 405 Y N 2.576 122.833 120.300 -0.072 0.000 2.597 405 Y HA 0.409 4.936 4.550 -0.039 0.000 0.336 405 Y C 1.423 176.856 175.900 -0.778 0.000 1.216 405 Y CA 0.549 58.415 58.100 -0.389 0.000 1.463 405 Y CB -0.192 38.151 38.460 -0.195 0.000 1.303 405 Y HN 0.816 nan 8.280 nan 0.000 0.576 409 W N 4.773 125.970 121.300 -0.172 0.000 2.335 409 W HA 0.643 5.278 4.660 -0.041 0.000 0.307 409 W C -2.077 174.472 176.519 0.050 0.000 1.117 409 W CA -2.120 55.205 57.345 -0.033 0.000 1.228 409 W CB 0.793 30.247 29.460 -0.010 0.000 1.240 409 W HN 0.299 nan 8.180 nan 0.000 0.468 417 A N 0.809 123.569 122.820 -0.100 0.000 1.873 417 A HA 0.001 4.297 4.320 -0.040 0.000 0.215 417 A C 1.673 179.201 177.584 -0.094 0.000 1.186 417 A CA 1.458 53.412 52.037 -0.138 0.000 0.616 417 A CB -0.756 18.114 19.000 -0.217 0.000 0.823 417 A HN 0.285 nan 8.150 nan 0.000 0.442 418 F N 1.097 121.027 119.950 -0.032 0.000 2.192 418 F HA -0.161 4.342 4.527 -0.039 0.000 0.301 418 F C 2.586 178.415 175.800 0.049 0.000 1.079 418 F CA 1.901 59.916 58.000 0.025 0.000 1.303 418 F CB -0.386 38.628 39.000 0.023 0.000 1.024 418 F HN 0.378 nan 8.300 nan 0.000 0.494 419 T N -4.412 110.263 114.554 0.201 0.000 3.092 419 T HA 0.182 4.508 4.350 -0.040 0.000 0.258 419 T C 0.688 175.438 174.700 0.082 0.000 1.031 419 T CA -0.003 62.178 62.100 0.136 0.000 0.925 419 T CB -0.204 68.752 68.868 0.148 0.000 1.036 419 T HN 0.039 nan 8.240 nan 0.000 0.544 420 S N 0.935 116.657 115.700 0.036 0.000 2.584 420 S HA 0.253 4.699 4.470 -0.040 0.000 0.273 420 S C 0.607 175.211 174.600 0.006 0.000 1.311 420 S CA -0.535 57.663 58.200 -0.005 0.000 1.034 420 S CB 0.931 64.099 63.200 -0.053 0.000 0.939 420 S HN 0.522 nan 8.310 nan 0.000 0.513 421 Q N 1.997 121.798 119.800 0.001 0.000 2.172 421 Q HA 0.211 4.528 4.340 -0.040 0.000 0.217 421 Q C -0.830 175.164 176.000 -0.009 0.000 0.832 421 Q CA -0.259 55.546 55.803 0.004 0.000 1.010 421 Q CB 0.151 28.898 28.738 0.015 0.000 1.133 421 Q HN 0.804 nan 8.270 nan 0.000 0.489 422 N N -1.936 116.751 118.700 -0.022 0.000 2.324 422 N HA 0.120 4.836 4.740 -0.040 0.000 0.285 422 N C -0.580 174.910 175.510 -0.034 0.000 1.076 422 N CA -0.463 52.572 53.050 -0.025 0.000 0.864 422 N CB 1.480 39.952 38.487 -0.024 0.000 1.632 422 N HN -0.323 nan 8.380 nan 0.000 0.478 423 D N 1.342 121.723 120.400 -0.031 0.000 2.144 423 D HA -0.088 4.528 4.640 -0.040 0.000 0.199 423 D C 1.857 178.135 176.300 -0.036 0.000 0.984 423 D CA 1.760 55.739 54.000 -0.036 0.000 0.834 423 D CB -0.383 40.398 40.800 -0.031 0.000 0.955 423 D HN 0.717 nan 8.370 nan 0.000 0.465 424 A N 0.858 123.660 122.820 -0.030 0.000 1.908 424 A HA -0.241 4.056 4.320 -0.040 0.000 0.218 424 A C 2.124 179.688 177.584 -0.033 0.000 1.181 424 A CA 1.868 53.890 52.037 -0.025 0.000 0.627 424 A CB -0.623 18.366 19.000 -0.018 0.000 0.818 424 A HN 0.289 nan 8.150 nan 0.000 0.445 425 E N -0.230 119.942 120.200 -0.046 0.000 2.051 425 E HA -0.183 4.143 4.350 -0.040 0.000 0.192 425 E C 1.894 178.449 176.600 -0.075 0.000 0.991 425 E CA 1.355 57.714 56.400 -0.069 0.000 0.799 425 E CB -0.235 29.410 29.700 -0.091 0.000 0.748 425 E HN 0.666 nan 8.360 nan 0.000 0.449 426 I N 0.982 121.509 120.570 -0.072 0.000 2.226 426 I HA -0.283 3.864 4.170 -0.040 0.000 0.245 426 I C 2.738 178.816 176.117 -0.065 0.000 1.100 426 I CA 1.244 62.494 61.300 -0.083 0.000 1.374 426 I CB -0.269 37.679 38.000 -0.086 0.000 1.057 426 I HN 0.106 nan 8.210 nan 0.000 0.413 427 K N 0.638 121.010 120.400 -0.047 0.000 2.063 427 K HA -0.236 4.061 4.320 -0.040 0.000 0.208 427 K C 2.231 178.824 176.600 -0.011 0.000 1.048 427 K CA 2.203 58.472 56.287 -0.029 0.000 0.928 427 K CB -0.205 32.282 32.500 -0.023 0.000 0.713 427 K HN 0.470 nan 8.250 nan 0.000 0.442 428 T N -1.158 113.390 114.554 -0.009 0.000 2.788 428 T HA -0.179 4.148 4.350 -0.040 0.000 0.268 428 T C 2.233 176.950 174.700 0.029 0.000 1.044 428 T CA 1.553 63.663 62.100 0.015 0.000 1.139 428 T CB -0.894 67.987 68.868 0.021 0.000 0.867 428 T HN 0.336 nan 8.240 nan 0.000 0.454 429 C N 1.162 120.462 119.300 0.001 0.000 2.432 429 C HA 0.079 4.516 4.460 -0.040 0.000 0.277 429 C C 2.784 177.801 174.990 0.044 0.000 1.249 429 C CA 0.176 59.204 59.018 0.016 0.000 1.725 429 C CB -1.229 26.484 27.740 -0.045 0.000 2.028 429 C HN 0.528 nan 8.230 nan 0.000 0.477 430 I N 0.727 121.308 120.570 0.019 0.000 2.252 430 I HA -0.056 4.091 4.170 -0.040 0.000 0.245 430 I C 1.774 177.938 176.117 0.079 0.000 1.102 430 I CA 0.999 62.332 61.300 0.056 0.000 1.385 430 I CB -1.522 36.482 38.000 0.007 0.000 1.064 430 I HN 0.243 nan 8.210 nan 0.000 0.414 436 T N -1.009 113.370 114.554 -0.292 0.000 3.182 436 T HA 0.101 4.427 4.350 -0.040 0.000 0.277 436 T C 0.745 175.160 174.700 -0.475 0.000 1.013 436 T CA -0.189 61.575 62.100 -0.559 0.000 0.900 436 T CB 0.183 68.353 68.868 -1.164 0.000 1.098 436 T HN -0.061 nan 8.240 nan 0.000 0.543 437 D N 1.398 121.609 120.400 -0.315 0.000 2.340 437 D HA 0.207 4.824 4.640 -0.040 0.000 0.220 437 D C 1.337 177.539 176.300 -0.163 0.000 1.039 437 D CA 0.401 54.193 54.000 -0.347 0.000 0.866 437 D CB -0.239 40.352 40.800 -0.348 0.000 0.913 437 D HN 0.572 nan 8.370 nan 0.000 0.523 438 A N -0.275 122.508 122.820 -0.061 0.000 2.847 438 A HA -0.025 4.271 4.320 -0.040 0.000 0.263 438 A C 1.690 179.330 177.584 0.094 0.000 1.391 438 A CA 1.416 53.494 52.037 0.069 0.000 0.866 438 A CB -2.255 16.865 19.000 0.199 0.000 1.057 438 A HN 1.442 nan 8.150 nan 0.000 0.673 439 G N -2.884 105.954 108.800 0.063 0.000 2.155 439 G HA2 -0.189 3.747 3.960 -0.040 0.000 0.257 439 G HA3 -0.189 3.747 3.960 -0.040 0.000 0.257 439 G C 1.532 176.563 174.900 0.219 0.000 0.983 439 G CA 1.808 46.985 45.100 0.128 0.000 0.676 439 G HN 2.402 nan 8.290 nan 0.000 0.528 440 T N -2.601 112.032 114.554 0.132 0.000 3.067 440 T HA 0.388 4.714 4.350 -0.040 0.000 0.261 440 T C 2.507 177.176 174.700 -0.052 0.000 1.110 440 T CA 1.554 63.749 62.100 0.160 0.000 1.113 440 T CB 0.072 69.064 68.868 0.208 0.000 0.917 440 T HN 2.161 nan 8.240 nan 0.000 0.499 441 G N 0.752 109.369 108.800 -0.305 0.000 2.155 441 G HA2 -0.200 3.736 3.960 -0.040 0.000 0.257 441 G HA3 -0.200 3.736 3.960 -0.040 0.000 0.257 441 G C -0.094 174.140 174.900 -1.109 0.000 0.983 441 G CA 0.412 44.854 45.100 -1.097 0.000 0.676 441 G HN 0.562 nan 8.290 nan 0.000 0.528 445 E N 0.995 121.313 120.200 0.197 0.000 2.017 445 E HA -0.070 4.256 4.350 -0.040 0.000 0.193 445 E C 0.188 176.361 176.600 -0.710 0.000 0.997 445 E CA 1.496 57.758 56.400 -0.230 0.000 0.804 445 E CB 0.272 29.762 29.700 -0.351 0.000 0.757 445 E HN 0.421 nan 8.360 nan 0.000 0.448 446 S N -1.340 114.137 115.700 -0.372 0.000 2.596 446 S HA 0.546 4.993 4.470 -0.040 0.000 0.270 446 S C -0.878 173.787 174.600 0.109 0.000 1.155 446 S CA -0.899 57.117 58.200 -0.307 0.000 0.827 446 S CB 1.407 64.308 63.200 -0.498 0.000 1.130 446 S HN 0.313 nan 8.310 nan 0.000 0.467 447 F N -0.695 119.298 119.950 0.071 0.000 2.613 447 F HA 0.610 5.114 4.527 -0.039 0.000 0.310 447 F C -0.558 175.311 175.800 0.115 0.000 1.085 447 F CA -1.023 57.069 58.000 0.155 0.000 0.945 447 F CB 0.881 39.989 39.000 0.181 0.000 1.298 447 F HN 0.881 nan 8.300 nan 0.000 0.455 448 H N 3.688 122.892 119.070 0.223 0.000 2.803 448 H HA 0.138 4.670 4.556 -0.040 0.000 0.330 448 H C 0.948 176.367 175.328 0.152 0.000 1.057 448 H CA 0.693 56.786 56.048 0.077 0.000 1.458 448 H CB 1.744 31.551 29.762 0.075 0.000 1.470 448 H HN 0.973 nan 8.280 nan 0.000 0.560 449 K N 3.180 123.384 120.400 -0.326 0.000 2.218 449 K HA -0.155 4.141 4.320 -0.040 0.000 0.205 449 K C 0.117 176.826 176.600 0.180 0.000 1.046 449 K CA 1.891 58.135 56.287 -0.073 0.000 0.933 449 K CB 0.284 32.649 32.500 -0.225 0.000 0.728 449 K HN 0.427 nan 8.250 nan 0.000 0.454 450 D N 0.102 120.724 120.400 0.370 0.000 2.369 450 D HA 0.041 4.658 4.640 -0.040 0.000 0.211 450 D C -0.468 175.986 176.300 0.256 0.000 1.077 450 D CA 0.253 54.437 54.000 0.305 0.000 0.842 450 D CB 0.321 41.292 40.800 0.285 0.000 0.947 450 D HN 0.199 nan 8.370 nan 0.000 0.509 451 N N 0.075 118.971 118.700 0.326 0.000 3.049 451 N HA 0.096 4.813 4.740 -0.040 0.000 0.241 451 N C -2.611 173.065 175.510 0.277 0.000 1.323 451 N CA -0.881 52.295 53.050 0.210 0.000 0.824 451 N CB 1.504 40.045 38.487 0.091 0.000 1.557 451 N HN -0.310 nan 8.380 nan 0.000 0.612 452 P HA 0.040 nan 4.420 nan 0.000 0.234 452 P C 0.660 178.144 177.300 0.306 0.000 1.167 452 P CA 0.771 64.003 63.100 0.220 0.000 0.763 452 P CB 0.330 31.958 31.700 -0.121 0.000 0.835 453 K N -0.082 120.465 120.400 0.245 0.000 2.283 453 K HA -0.100 4.196 4.320 -0.040 0.000 0.202 453 K C 1.055 177.779 176.600 0.206 0.000 1.048 453 K CA 0.661 57.111 56.287 0.271 0.000 0.948 453 K CB -0.143 32.442 32.500 0.142 0.000 0.742 453 K HN 0.124 nan 8.250 nan 0.000 0.458 454 K N 1.427 121.932 120.400 0.175 0.000 2.250 454 K HA 0.109 4.405 4.320 -0.040 0.000 0.280 454 K C -1.054 175.671 176.600 0.209 0.000 1.098 454 K CA -0.411 55.918 56.287 0.070 0.000 0.916 454 K CB 0.191 32.718 32.500 0.045 0.000 1.209 454 K HN -0.117 nan 8.250 nan 0.000 0.461 455 F N -0.033 119.930 119.950 0.022 0.000 2.662 455 F HA 0.561 5.065 4.527 -0.040 0.000 0.312 455 F C -1.004 174.736 175.800 -0.100 0.000 1.113 455 F CA -1.007 56.989 58.000 -0.008 0.000 0.951 455 F CB 1.195 40.173 39.000 -0.038 0.000 1.344 455 F HN 0.271 nan 8.300 nan 0.000 0.462 456 T N -1.099 113.564 114.554 0.181 0.000 2.908 456 T HA 0.632 4.958 4.350 -0.040 0.000 0.290 456 T C -0.751 174.023 174.700 0.123 0.000 1.034 456 T CA -1.006 61.115 62.100 0.036 0.000 1.010 456 T CB 1.539 70.374 68.868 -0.056 0.000 1.068 456 T HN 1.004 nan 8.240 nan 0.000 0.481 457 R N 0.537 121.069 120.500 0.052 0.000 2.555 457 R HA -0.151 4.166 4.340 -0.040 0.000 0.307 457 R C 1.144 177.581 176.300 0.227 0.000 1.019 457 R CA 0.342 56.481 56.100 0.065 0.000 0.859 457 R CB -1.586 28.659 30.300 -0.092 0.000 2.370 457 R HN 1.002 nan 8.270 nan 0.000 0.504 458 A N 2.226 125.201 122.820 0.258 0.000 2.019 458 A HA -0.128 4.168 4.320 -0.040 0.000 0.219 458 A C 0.599 178.355 177.584 0.288 0.000 1.164 458 A CA 1.420 53.644 52.037 0.312 0.000 0.644 458 A CB -0.027 19.147 19.000 0.290 0.000 0.805 458 A HN 0.693 nan 8.150 nan 0.000 0.449 459 W N -0.469 120.846 121.300 0.024 0.000 2.516 459 W HA 0.573 5.210 4.660 -0.038 0.000 0.293 459 W C -1.960 174.615 176.519 0.092 0.000 1.006 459 W CA -2.136 55.175 57.345 -0.056 0.000 1.483 459 W CB 0.830 30.226 29.460 -0.106 0.000 1.316 459 W HN 0.033 nan 8.180 nan 0.000 0.411 460 F N 5.609 125.569 119.950 0.015 0.000 2.691 460 F HA 0.516 5.021 4.527 -0.038 0.000 0.371 460 F C 0.870 176.680 175.800 0.017 0.000 1.159 460 F CA -0.894 57.064 58.000 -0.070 0.000 1.174 460 F CB 0.452 39.434 39.000 -0.031 0.000 1.419 460 F HN 0.402 nan 8.300 nan 0.000 0.514 461 A N 4.866 127.846 122.820 0.266 0.000 1.933 461 A HA -0.175 4.121 4.320 -0.040 0.000 0.218 461 A C 1.917 179.640 177.584 0.231 0.000 1.175 461 A CA 1.375 53.551 52.037 0.233 0.000 0.628 461 A CB -1.114 18.002 19.000 0.193 0.000 0.814 461 A HN 0.813 nan 8.150 nan 0.000 0.444 462 W N 1.175 122.477 121.300 0.003 0.000 2.318 462 W HA -0.226 4.410 4.660 -0.040 0.000 0.313 462 W C 1.997 178.394 176.519 -0.202 0.000 1.221 462 W CA 2.199 59.476 57.345 -0.113 0.000 1.266 462 W CB -0.536 28.846 29.460 -0.129 0.000 1.150 462 W HN 0.406 nan 8.180 nan 0.000 0.496 463 Q N 0.005 119.524 119.800 -0.469 0.000 2.119 463 Q HA -0.148 4.168 4.340 -0.040 0.000 0.201 463 Q C 1.839 177.785 176.000 -0.090 0.000 0.972 463 Q CA 1.534 57.039 55.803 -0.496 0.000 0.847 463 Q CB -1.072 27.235 28.738 -0.718 0.000 0.903 463 Q HN 0.418 nan 8.270 nan 0.000 0.433 464 N N 0.312 119.032 118.700 0.033 0.000 2.120 464 N HA -0.095 4.621 4.740 -0.040 0.000 0.188 464 N C 1.806 177.448 175.510 0.220 0.000 1.024 464 N CA 1.568 54.718 53.050 0.167 0.000 0.852 464 N CB -0.506 38.130 38.487 0.249 0.000 1.003 464 N HN 0.212 nan 8.380 nan 0.000 0.424 465 T N 2.261 116.932 114.554 0.195 0.000 2.684 465 T HA -0.059 4.267 4.350 -0.040 0.000 0.267 465 T C 2.153 177.016 174.700 0.271 0.000 1.036 465 T CA 0.762 62.980 62.100 0.197 0.000 1.148 465 T CB -0.362 68.591 68.868 0.141 0.000 0.863 465 T HN 0.144 nan 8.240 nan 0.000 0.436 466 L N -0.264 121.106 121.223 0.246 0.000 2.042 466 L HA -0.095 4.222 4.340 -0.040 0.000 0.210 466 L C 2.265 179.332 176.870 0.329 0.000 1.076 466 L CA 1.420 56.431 54.840 0.286 0.000 0.749 466 L CB -0.507 41.633 42.059 0.134 0.000 0.893 466 L HN 0.227 nan 8.230 nan 0.000 0.432 467 F N 0.626 120.652 119.950 0.126 0.000 2.113 467 F HA -0.117 4.387 4.527 -0.040 0.000 0.297 467 F C 2.264 178.163 175.800 0.164 0.000 1.103 467 F CA 1.558 59.612 58.000 0.091 0.000 1.248 467 F CB -0.659 38.354 39.000 0.023 0.000 0.999 467 F HN -0.017 nan 8.300 nan 0.000 0.475 468 G N -0.370 108.603 108.800 0.289 0.000 2.446 468 G HA2 -0.355 3.581 3.960 -0.040 0.000 0.217 468 G HA3 -0.355 3.581 3.960 -0.040 0.000 0.217 468 G C 1.568 176.631 174.900 0.273 0.000 1.168 468 G CA 0.933 46.188 45.100 0.259 0.000 0.771 468 G HN 0.500 nan 8.290 nan 0.000 0.551 469 E N -0.319 120.102 120.200 0.369 0.000 2.085 469 E HA -0.160 4.166 4.350 -0.040 0.000 0.194 469 E C 2.389 179.163 176.600 0.291 0.000 0.994 469 E CA 1.066 57.706 56.400 0.400 0.000 0.801 469 E CB -0.212 29.811 29.700 0.537 0.000 0.743 469 E HN 0.316 nan 8.360 nan 0.000 0.453 470 L N 0.985 122.281 121.223 0.122 0.000 1.994 470 L HA -0.175 4.141 4.340 -0.040 0.000 0.208 470 L C 2.176 178.859 176.870 -0.311 0.000 1.071 470 L CA 1.489 56.114 54.840 -0.359 0.000 0.745 470 L CB -0.535 41.089 42.059 -0.725 0.000 0.892 470 L HN 0.237 nan 8.230 nan 0.000 0.431 471 I N -0.697 119.664 120.570 -0.348 0.000 2.179 471 I HA -0.256 3.890 4.170 -0.040 0.000 0.242 471 I C 2.522 178.484 176.117 -0.259 0.000 1.088 471 I CA 1.240 62.341 61.300 -0.332 0.000 1.357 471 I CB -1.454 36.343 38.000 -0.338 0.000 1.051 471 I HN 0.325 nan 8.210 nan 0.000 0.409 472 L N 1.196 122.324 121.223 -0.158 0.000 2.046 472 L HA -0.202 4.115 4.340 -0.040 0.000 0.208 472 L C 2.581 179.397 176.870 -0.090 0.000 1.077 472 L CA 1.895 56.629 54.840 -0.177 0.000 0.747 472 L CB -0.849 41.127 42.059 -0.138 0.000 0.896 472 L HN 0.190 nan 8.230 nan 0.000 0.432 473 K N -0.639 119.754 120.400 -0.010 0.000 2.032 473 K HA -0.204 4.092 4.320 -0.040 0.000 0.209 473 K C 2.104 178.680 176.600 -0.040 0.000 1.048 473 K CA 1.996 58.300 56.287 0.028 0.000 0.927 473 K CB -0.278 32.303 32.500 0.136 0.000 0.712 473 K HN 0.410 nan 8.250 nan 0.000 0.441 474 L N 0.555 121.715 121.223 -0.104 0.000 2.046 474 L HA -0.180 4.137 4.340 -0.040 0.000 0.208 474 L C 2.471 179.274 176.870 -0.111 0.000 1.077 474 L CA 0.823 55.593 54.840 -0.116 0.000 0.747 474 L CB -0.408 41.555 42.059 -0.160 0.000 0.896 474 L HN 0.041 nan 8.230 nan 0.000 0.432 475 V N 0.213 120.040 119.914 -0.146 0.000 2.287 475 V HA -0.292 3.804 4.120 -0.040 0.000 0.248 475 V C 2.148 178.182 176.094 -0.099 0.000 1.053 475 V CA 1.939 64.153 62.300 -0.144 0.000 1.027 475 V CB -0.641 31.055 31.823 -0.213 0.000 0.646 475 V HN 0.504 nan 8.190 nan 0.000 0.447 476 N N -0.134 118.517 118.700 -0.081 0.000 2.453 476 N HA -0.115 4.601 4.740 -0.040 0.000 0.183 476 N C 1.609 177.100 175.510 -0.032 0.000 1.041 476 N CA 0.838 53.859 53.050 -0.047 0.000 0.900 476 N CB -0.141 38.331 38.487 -0.025 0.000 0.961 476 N HN 0.608 nan 8.380 nan 0.000 0.443 477 E N -0.425 119.755 120.200 -0.033 0.000 2.465 477 E HA 0.148 4.475 4.350 -0.040 0.000 0.191 477 E C 0.406 176.988 176.600 -0.031 0.000 1.053 477 E CA -0.122 56.264 56.400 -0.023 0.000 0.869 477 E CB 0.147 29.837 29.700 -0.017 0.000 0.977 477 E HN 0.315 nan 8.360 nan 0.000 0.483 478 G N 2.263 111.038 108.800 -0.042 0.000 2.149 478 G HA2 -0.308 3.629 3.960 -0.040 0.000 0.235 478 G HA3 -0.308 3.629 3.960 -0.040 0.000 0.235 478 G C 0.495 175.367 174.900 -0.046 0.000 1.018 478 G CA 0.214 45.289 45.100 -0.041 0.000 0.728 478 G HN 0.222 nan 8.290 nan 0.000 0.508 479 K N -0.067 120.299 120.400 -0.057 0.000 2.498 479 K HA 0.419 4.716 4.320 -0.040 0.000 0.207 479 K C 2.087 178.644 176.600 -0.072 0.000 1.033 479 K CA 0.305 56.556 56.287 -0.061 0.000 1.138 479 K CB 0.943 33.404 32.500 -0.065 0.000 0.860 479 K HN 0.360 nan 8.250 nan 0.000 0.490 480 V N 1.052 120.922 119.914 -0.074 0.000 2.332 480 V HA -0.302 3.795 4.120 -0.040 0.000 0.248 480 V C 1.262 177.320 176.094 -0.061 0.000 1.055 480 V CA 2.227 64.480 62.300 -0.078 0.000 1.038 480 V CB -0.037 31.740 31.823 -0.077 0.000 0.651 480 V HN 0.316 nan 8.190 nan 0.000 0.450 481 D N -0.205 120.166 120.400 -0.049 0.000 2.144 481 D HA -0.145 4.471 4.640 -0.040 0.000 0.199 481 D C 1.919 178.197 176.300 -0.037 0.000 0.984 481 D CA 1.676 55.653 54.000 -0.039 0.000 0.834 481 D CB -0.389 40.392 40.800 -0.032 0.000 0.955 481 D HN 0.498 nan 8.370 nan 0.000 0.465 482 L N 0.523 121.721 121.223 -0.042 0.000 2.017 482 L HA -0.117 4.199 4.340 -0.040 0.000 0.208 482 L C 2.154 178.999 176.870 -0.042 0.000 1.073 482 L CA 1.460 56.276 54.840 -0.040 0.000 0.745 482 L CB -0.549 41.482 42.059 -0.046 0.000 0.894 482 L HN 0.030 nan 8.230 nan 0.000 0.432 483 L N -0.436 120.754 121.223 -0.054 0.000 2.083 483 L HA -0.193 4.123 4.340 -0.040 0.000 0.209 483 L C 1.973 178.822 176.870 -0.035 0.000 1.083 483 L CA 1.008 55.816 54.840 -0.052 0.000 0.752 483 L CB -0.743 41.268 42.059 -0.079 0.000 0.899 483 L HN 0.361 nan 8.230 nan 0.000 0.433 484 N N -0.436 118.242 118.700 -0.037 0.000 2.512 484 N HA -0.105 4.612 4.740 -0.040 0.000 0.183 484 N C 1.894 177.393 175.510 -0.019 0.000 1.073 484 N CA 1.197 54.231 53.050 -0.027 0.000 0.911 484 N CB -0.090 38.378 38.487 -0.031 0.000 0.964 484 N HN 0.327 nan 8.380 nan 0.000 0.447 485 S N -0.344 115.344 115.700 -0.020 0.000 2.603 485 S HA 0.143 4.589 4.470 -0.040 0.000 0.220 485 S C 0.660 175.255 174.600 -0.009 0.000 0.967 485 S CA -0.307 57.885 58.200 -0.014 0.000 0.920 485 S CB -0.325 62.866 63.200 -0.016 0.000 0.773 485 S HN 0.122 nan 8.310 nan 0.000 0.529 486 I N 2.669 123.235 120.570 -0.008 0.000 2.322 486 I HA 0.185 4.332 4.170 -0.040 0.000 0.292 486 I C 0.638 176.757 176.117 0.002 0.000 1.060 486 I CA -0.429 60.871 61.300 0.001 0.000 1.309 486 I CB 0.926 38.930 38.000 0.007 0.000 1.415 486 I HN 0.159 nan 8.210 nan 0.000 0.492 487 Q N 0.000 119.801 119.800 0.002 0.000 2.315 487 Q HA 0.000 4.316 4.340 -0.040 0.000 0.214 487 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 487 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 487 Q HN 0.000 nan 8.270 nan 0.000 0.481