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 2o3c_1_B DATA FIRST_RESID 31 DATA SEQUENCE HMEAPILYED PPEKLTSKDG RAANMKITSW NVDGLRAWVK KNGLDWVRKE DATA SEQUENCE DPDILCLQET KCAEKALPAD ITAMPEYPHK YWAGSEDKEG YSGVAMLCKT DATA SEQUENCE EPLNVTYGIG KEEHDKEGRV ITAEFPDFFL VTAYVPNASR GLVRLDYRKT DATA SEQUENCE WDVDFRAYLC GLDARKPLVL CGDLNVAHQE IDLKNPKGNR KNAGFTPEER DATA SEQUENCE EGFTQLLEAG FTDSFRELYP DQAYAYTFWT YMMNARSKNV GWRLDYFVLS DATA SEQUENCE SALLPGLCDS KIRNTAMGSD HCPITLFLAV 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 31 H HA 0.000 nan 4.556 nan 0.000 0.296 31 H C 0.000 175.329 175.328 0.002 0.000 0.993 31 H CA 0.000 56.049 56.048 0.002 0.000 1.023 31 H CB 0.000 29.764 29.762 0.003 0.000 1.292 32 M N -0.064 119.462 119.600 -0.123 0.000 3.098 32 M HA 0.245 4.729 4.480 0.006 0.000 0.257 32 M C -1.947 174.333 176.300 -0.033 0.000 0.904 32 M CA -0.398 54.805 55.300 -0.162 0.000 0.791 32 M CB 1.133 33.639 32.600 -0.156 0.000 1.609 32 M HN 0.753 nan 8.290 nan 0.000 0.571 33 E N 1.954 122.138 120.200 -0.027 0.000 2.174 33 E HA 0.784 5.138 4.350 0.006 0.000 0.282 33 E C -0.192 176.399 176.600 -0.015 0.000 0.992 33 E CA -0.716 55.682 56.400 -0.003 0.000 0.803 33 E CB 1.587 31.293 29.700 0.009 0.000 1.090 33 E HN 0.864 nan 8.360 nan 0.000 0.396 34 A N 5.037 127.848 122.820 -0.015 0.000 2.462 34 A HA 0.297 4.621 4.320 0.006 0.000 0.243 34 A C -1.740 175.824 177.584 -0.034 0.000 1.076 34 A CA -1.105 50.916 52.037 -0.025 0.000 0.773 34 A CB -0.285 18.698 19.000 -0.027 0.000 1.010 34 A HN 0.682 nan 8.150 nan 0.000 0.493 35 P HA 0.398 nan 4.420 nan 0.000 0.285 35 P C -1.002 176.252 177.300 -0.076 0.000 1.259 35 P CA -0.011 63.068 63.100 -0.036 0.000 0.794 35 P CB 0.813 32.500 31.700 -0.021 0.000 0.940 36 I N 3.918 124.413 120.570 -0.125 0.000 2.306 36 I HA 0.226 4.400 4.170 0.006 0.000 0.288 36 I C 0.721 176.744 176.117 -0.156 0.000 1.036 36 I CA -0.705 60.436 61.300 -0.264 0.000 1.221 36 I CB 0.600 38.189 38.000 -0.685 0.000 1.385 36 I HN 0.127 nan 8.210 nan 0.000 0.472 37 L N 5.735 126.913 121.223 -0.075 0.000 2.456 37 L HA 0.340 4.684 4.340 0.006 0.000 0.257 37 L C -0.658 176.264 176.870 0.088 0.000 1.162 37 L CA -0.653 54.199 54.840 0.019 0.000 0.808 37 L CB 0.582 42.637 42.059 -0.008 0.000 1.136 37 L HN 0.436 nan 8.230 nan 0.000 0.466 38 Y N 1.003 121.306 120.300 0.005 0.000 2.350 38 Y HA 0.331 4.885 4.550 0.006 0.000 0.338 38 Y C -0.608 175.298 175.900 0.010 0.000 0.961 38 Y CA -0.881 57.228 58.100 0.015 0.000 1.100 38 Y CB 1.535 40.003 38.460 0.014 0.000 1.179 38 Y HN 0.552 nan 8.280 nan 0.000 0.454 39 E N 5.044 124.830 120.200 -0.689 0.000 2.114 39 E HA 0.167 4.521 4.350 0.006 0.000 0.266 39 E C -1.394 174.659 176.600 -0.910 0.000 0.896 39 E CA -0.845 55.201 56.400 -0.591 0.000 0.750 39 E CB 0.688 30.220 29.700 -0.280 0.000 1.121 39 E HN 0.743 nan 8.360 nan 0.000 0.413 40 D N 5.463 125.418 120.400 -0.742 0.000 2.450 40 D HA 0.094 4.737 4.640 0.006 0.000 0.247 40 D C -2.176 173.995 176.300 -0.214 0.000 1.162 40 D CA -1.024 52.721 54.000 -0.424 0.000 0.879 40 D CB 0.823 41.590 40.800 -0.054 0.000 1.163 40 D HN 0.235 nan 8.370 nan 0.000 0.472 41 P HA 0.143 nan 4.420 nan 0.000 0.270 41 P C -2.511 174.780 177.300 -0.016 0.000 1.227 41 P CA -0.829 62.228 63.100 -0.072 0.000 0.788 41 P CB -0.023 31.654 31.700 -0.039 0.000 0.926 42 P HA 0.062 nan 4.420 nan 0.000 0.270 42 P C -0.604 176.682 177.300 -0.023 0.000 1.223 42 P CA 0.097 63.190 63.100 -0.013 0.000 0.785 42 P CB 0.302 31.992 31.700 -0.017 0.000 0.923 43 E N 1.377 121.526 120.200 -0.084 0.000 2.376 43 E HA 0.037 4.391 4.350 0.006 0.000 0.266 43 E C -0.270 176.194 176.600 -0.227 0.000 1.009 43 E CA 0.104 56.365 56.400 -0.231 0.000 0.902 43 E CB 0.217 29.651 29.700 -0.443 0.000 0.972 43 E HN 0.240 nan 8.360 nan 0.000 0.439 44 K N 3.412 123.683 120.400 -0.215 0.000 2.268 44 K HA 0.202 4.526 4.320 0.006 0.000 0.276 44 K C 0.156 176.623 176.600 -0.221 0.000 1.080 44 K CA -0.161 56.037 56.287 -0.148 0.000 0.910 44 K CB 0.637 33.095 32.500 -0.070 0.000 1.163 44 K HN 0.396 nan 8.250 nan 0.000 0.465 45 L N 2.406 123.519 121.223 -0.183 0.000 2.783 45 L HA 0.125 4.469 4.340 0.006 0.000 0.236 45 L C -0.114 176.721 176.870 -0.058 0.000 1.225 45 L CA 0.095 54.848 54.840 -0.145 0.000 1.026 45 L CB 0.008 41.995 42.059 -0.119 0.000 1.314 45 L HN 0.492 nan 8.230 nan 0.000 0.489 46 T N -0.462 114.059 114.554 -0.054 0.000 2.879 46 T HA 0.297 4.650 4.350 0.006 0.000 0.290 46 T C 0.257 174.939 174.700 -0.031 0.000 0.993 46 T CA -0.525 61.556 62.100 -0.033 0.000 0.975 46 T CB 2.047 70.895 68.868 -0.033 0.000 0.981 46 T HN 0.249 nan 8.240 nan 0.000 0.439 47 S N 2.475 118.162 115.700 -0.022 0.000 2.608 47 S HA 0.245 4.719 4.470 0.006 0.000 0.261 47 S C 1.516 176.096 174.600 -0.032 0.000 1.314 47 S CA -0.622 57.563 58.200 -0.025 0.000 0.992 47 S CB 0.783 63.968 63.200 -0.024 0.000 0.935 47 S HN 0.777 nan 8.310 nan 0.000 0.564 48 K N 0.570 120.948 120.400 -0.036 0.000 2.103 48 K HA -0.187 4.136 4.320 0.006 0.000 0.207 48 K C 0.860 177.441 176.600 -0.033 0.000 1.048 48 K CA 1.946 58.210 56.287 -0.039 0.000 0.930 48 K CB -0.553 31.923 32.500 -0.040 0.000 0.716 48 K HN 0.874 nan 8.250 nan 0.000 0.444 49 D N -1.635 118.747 120.400 -0.030 0.000 2.319 49 D HA 0.090 4.734 4.640 0.006 0.000 0.230 49 D C 0.867 177.154 176.300 -0.022 0.000 1.094 49 D CA 0.596 54.581 54.000 -0.025 0.000 0.856 49 D CB 0.402 41.187 40.800 -0.025 0.000 0.915 49 D HN 0.387 nan 8.370 nan 0.000 0.517 50 G N -0.027 108.759 108.800 -0.023 0.000 2.175 50 G HA2 -0.307 3.657 3.960 0.006 0.000 0.244 50 G HA3 -0.307 3.657 3.960 0.006 0.000 0.244 50 G C 0.337 175.228 174.900 -0.016 0.000 0.982 50 G CA -0.188 44.900 45.100 -0.019 0.000 0.641 50 G HN 0.455 nan 8.290 nan 0.000 0.527 51 R N 0.385 120.876 120.500 -0.016 0.000 2.543 51 R HA 0.681 5.025 4.340 0.006 0.000 0.268 51 R C 0.677 176.973 176.300 -0.007 0.000 1.067 51 R CA 0.096 56.190 56.100 -0.011 0.000 1.142 51 R CB 0.780 31.073 30.300 -0.012 0.000 1.110 51 R HN 0.477 nan 8.270 nan 0.000 0.549 52 A N 1.219 124.039 122.820 -0.000 0.000 2.331 52 A HA 0.497 4.821 4.320 0.006 0.000 0.283 52 A C -0.054 177.544 177.584 0.022 0.000 1.142 52 A CA -0.499 51.542 52.037 0.007 0.000 0.812 52 A CB 0.661 19.667 19.000 0.009 0.000 1.074 52 A HN 0.786 nan 8.150 nan 0.000 0.497 53 A N 2.506 125.352 122.820 0.044 0.000 2.548 53 A HA 0.347 4.671 4.320 0.006 0.000 0.247 53 A C 0.733 178.367 177.584 0.083 0.000 1.067 53 A CA 0.424 52.516 52.037 0.092 0.000 0.757 53 A CB -0.299 18.823 19.000 0.203 0.000 0.996 53 A HN 1.141 nan 8.150 nan 0.000 0.504 54 N N 1.251 119.981 118.700 0.050 0.000 2.118 54 N HA 0.231 4.975 4.740 0.006 0.000 0.226 54 N C -0.493 175.023 175.510 0.009 0.000 1.305 54 N CA -0.054 53.015 53.050 0.032 0.000 0.890 54 N CB 0.252 38.750 38.487 0.018 0.000 1.118 54 N HN 0.554 nan 8.380 nan 0.000 0.511 55 M N 0.389 119.982 119.600 -0.012 0.000 2.386 55 M HA 0.477 4.961 4.480 0.006 0.000 0.293 55 M C -1.898 174.320 176.300 -0.137 0.000 1.120 55 M CA -0.252 55.012 55.300 -0.061 0.000 0.909 55 M CB 2.512 35.061 32.600 -0.085 0.000 1.661 55 M HN 0.003 nan 8.290 nan 0.000 0.452 56 K N 5.388 125.685 120.400 -0.173 0.000 2.545 56 K HA 0.641 4.965 4.320 0.006 0.000 0.252 56 K C -2.011 174.480 176.600 -0.183 0.000 0.948 56 K CA -0.376 55.709 56.287 -0.338 0.000 0.827 56 K CB 1.170 33.443 32.500 -0.380 0.000 1.128 56 K HN 0.839 nan 8.250 nan 0.000 0.429 57 I N 3.043 123.492 120.570 -0.202 0.000 2.406 57 I HA 0.276 4.450 4.170 0.006 0.000 0.290 57 I C -0.364 175.851 176.117 0.163 0.000 0.999 57 I CA -0.749 60.553 61.300 0.002 0.000 1.124 57 I CB 2.268 40.298 38.000 0.051 0.000 1.289 57 I HN 0.493 nan 8.210 nan 0.000 0.441 58 T N 3.860 118.581 114.554 0.277 0.000 2.855 58 T HA 0.412 4.766 4.350 0.006 0.000 0.281 58 T C -0.475 174.444 174.700 0.366 0.000 1.007 58 T CA -0.519 61.814 62.100 0.389 0.000 1.009 58 T CB 1.748 70.833 68.868 0.363 0.000 0.983 58 T HN 0.555 nan 8.240 nan 0.000 0.455 59 S N 1.862 117.737 115.700 0.292 0.000 2.526 59 S HA 0.739 5.213 4.470 0.006 0.000 0.293 59 S C -2.168 172.512 174.600 0.134 0.000 1.092 59 S CA -0.639 57.620 58.200 0.099 0.000 0.980 59 S CB 0.961 64.039 63.200 -0.202 0.000 1.048 59 S HN 0.640 nan 8.310 nan 0.000 0.483 60 W N 4.615 125.836 121.300 -0.132 0.000 3.423 60 W HA 0.355 5.019 4.660 0.006 0.000 0.330 60 W C -1.320 174.991 176.519 -0.348 0.000 1.102 60 W CA -1.170 56.051 57.345 -0.207 0.000 1.261 60 W CB 0.546 29.890 29.460 -0.193 0.000 1.283 60 W HN 0.809 nan 8.180 nan 0.000 0.447 61 N N 3.206 121.892 118.700 -0.023 0.000 2.401 61 N HA 0.252 4.996 4.740 0.006 0.000 0.255 61 N C 0.886 176.093 175.510 -0.506 0.000 1.110 61 N CA 0.036 52.822 53.050 -0.439 0.000 0.949 61 N CB 1.201 39.143 38.487 -0.908 0.000 1.110 61 N HN 0.269 nan 8.380 nan 0.000 0.490 62 V N 0.482 119.947 119.914 -0.748 0.000 3.649 62 V HA 0.150 4.273 4.120 0.006 0.000 0.275 62 V C 0.433 176.282 176.094 -0.410 0.000 1.281 62 V CA 0.223 61.945 62.300 -0.963 0.000 1.143 62 V CB -1.056 29.851 31.823 -1.526 0.000 0.892 62 V HN 0.881 nan 8.190 nan 0.000 0.441 63 D N 1.459 121.685 120.400 -0.290 0.000 2.890 63 D HA 0.096 4.739 4.640 0.006 0.000 0.226 63 D C 0.583 176.862 176.300 -0.035 0.000 1.207 63 D CA 1.530 55.470 54.000 -0.101 0.000 0.764 63 D CB -1.409 39.441 40.800 0.084 0.000 0.948 63 D HN 1.867 nan 8.370 nan 0.000 0.404 64 G N 1.309 110.060 108.800 -0.081 0.000 2.897 64 G HA2 -0.204 3.760 3.960 0.006 0.000 0.436 64 G HA3 -0.204 3.760 3.960 0.006 0.000 0.436 64 G C 0.668 175.582 174.900 0.023 0.000 1.079 64 G CA -0.064 45.027 45.100 -0.015 0.000 1.090 64 G HN 0.762 nan 8.290 nan 0.000 0.480 65 L N 1.623 122.854 121.223 0.013 0.000 2.046 65 L HA -0.039 4.304 4.340 0.006 0.000 0.208 65 L C 2.999 179.988 176.870 0.200 0.000 1.077 65 L CA 2.220 57.144 54.840 0.139 0.000 0.747 65 L CB -0.160 41.965 42.059 0.110 0.000 0.896 65 L HN 0.625 nan 8.230 nan 0.000 0.432 66 R N 0.006 120.560 120.500 0.090 0.000 2.096 66 R HA -0.186 4.158 4.340 0.006 0.000 0.240 66 R C 2.359 178.695 176.300 0.059 0.000 1.139 66 R CA 1.779 57.912 56.100 0.056 0.000 0.952 66 R CB -0.822 29.488 30.300 0.016 0.000 0.854 66 R HN 0.538 nan 8.270 nan 0.000 0.436 67 A N -0.251 122.610 122.820 0.069 0.000 1.898 67 A HA -0.190 4.134 4.320 0.006 0.000 0.216 67 A C 1.971 179.609 177.584 0.090 0.000 1.181 67 A CA 1.266 53.339 52.037 0.060 0.000 0.620 67 A CB -0.936 18.098 19.000 0.056 0.000 0.819 67 A HN 0.633 nan 8.150 nan 0.000 0.442 68 W N 0.725 121.979 121.300 -0.076 0.000 2.338 68 W HA -0.187 4.477 4.660 0.006 0.000 0.304 68 W C 1.877 178.346 176.519 -0.082 0.000 1.212 68 W CA 2.186 59.455 57.345 -0.127 0.000 1.264 68 W CB -0.500 28.810 29.460 -0.250 0.000 1.142 68 W HN 0.091 nan 8.180 nan 0.000 0.512 69 V N 1.488 121.321 119.914 -0.137 0.000 2.343 69 V HA -0.305 3.819 4.120 0.006 0.000 0.247 69 V C 2.399 178.365 176.094 -0.214 0.000 1.051 69 V CA 2.367 64.480 62.300 -0.313 0.000 1.036 69 V CB -0.821 30.948 31.823 -0.091 0.000 0.654 69 V HN 0.144 nan 8.190 nan 0.000 0.451 70 K N -0.071 120.267 120.400 -0.103 0.000 2.209 70 K HA -0.125 4.199 4.320 0.006 0.000 0.204 70 K C 1.730 178.281 176.600 -0.081 0.000 1.048 70 K CA 0.946 57.189 56.287 -0.072 0.000 0.940 70 K CB -0.136 32.343 32.500 -0.036 0.000 0.729 70 K HN 0.384 nan 8.250 nan 0.000 0.451 71 K N 0.882 121.221 120.400 -0.102 0.000 2.504 71 K HA 0.058 4.382 4.320 0.006 0.000 0.199 71 K C -0.308 176.221 176.600 -0.118 0.000 1.028 71 K CA -0.031 56.211 56.287 -0.074 0.000 1.164 71 K CB 0.155 32.646 32.500 -0.015 0.000 0.877 71 K HN 0.147 nan 8.250 nan 0.000 0.508 72 N N -0.504 118.083 118.700 -0.188 0.000 2.776 72 N HA -0.157 4.587 4.740 0.006 0.000 0.250 72 N C 0.884 176.246 175.510 -0.246 0.000 1.112 72 N CA 0.690 53.635 53.050 -0.177 0.000 0.733 72 N CB -1.604 36.853 38.487 -0.049 0.000 1.097 72 N HN 0.511 nan 8.380 nan 0.000 0.558 73 G N 0.670 109.063 108.800 -0.678 0.000 2.469 73 G HA2 -0.191 3.773 3.960 0.006 0.000 0.220 73 G HA3 -0.191 3.773 3.960 0.006 0.000 0.220 73 G C 1.633 176.342 174.900 -0.319 0.000 1.136 73 G CA 0.979 45.580 45.100 -0.832 0.000 0.759 73 G HN 0.427 nan 8.290 nan 0.000 0.562 74 L N 0.470 121.397 121.223 -0.494 0.000 2.127 74 L HA -0.085 4.259 4.340 0.006 0.000 0.211 74 L C 2.443 179.368 176.870 0.091 0.000 1.089 74 L CA 1.067 55.858 54.840 -0.082 0.000 0.757 74 L CB -0.403 41.603 42.059 -0.089 0.000 0.899 74 L HN 0.124 nan 8.230 nan 0.000 0.434 75 D N -0.680 119.758 120.400 0.063 0.000 2.097 75 D HA -0.241 4.403 4.640 0.006 0.000 0.195 75 D C 1.703 178.107 176.300 0.175 0.000 0.989 75 D CA 1.173 55.233 54.000 0.100 0.000 0.827 75 D CB -0.313 40.536 40.800 0.082 0.000 0.966 75 D HN 0.411 nan 8.370 nan 0.000 0.456 76 W N 1.575 122.961 121.300 0.144 0.000 2.358 76 W HA -0.200 4.463 4.660 0.006 0.000 0.303 76 W C 2.101 178.762 176.519 0.236 0.000 1.208 76 W CA 1.199 58.666 57.345 0.204 0.000 1.274 76 W CB -0.291 29.353 29.460 0.306 0.000 1.138 76 W HN -0.236 nan 8.180 nan 0.000 0.515 77 V N 1.307 121.499 119.914 0.464 0.000 2.332 77 V HA -0.336 3.788 4.120 0.006 0.000 0.248 77 V C 2.427 178.553 176.094 0.054 0.000 1.055 77 V CA 2.362 64.853 62.300 0.318 0.000 1.038 77 V CB -0.880 31.269 31.823 0.542 0.000 0.651 77 V HN 0.177 nan 8.190 nan 0.000 0.450 78 R N -0.275 120.268 120.500 0.072 0.000 2.148 78 R HA -0.124 4.220 4.340 0.006 0.000 0.227 78 R C 2.369 178.620 176.300 -0.083 0.000 1.103 78 R CA 1.139 57.250 56.100 0.019 0.000 0.983 78 R CB -0.232 30.089 30.300 0.036 0.000 0.874 78 R HN 0.505 nan 8.270 nan 0.000 0.451 79 K N 0.034 120.324 120.400 -0.183 0.000 2.155 79 K HA -0.152 4.172 4.320 0.006 0.000 0.203 79 K C 1.897 178.295 176.600 -0.337 0.000 1.052 79 K CA 1.107 57.248 56.287 -0.243 0.000 0.948 79 K CB 0.113 32.442 32.500 -0.285 0.000 0.728 79 K HN -0.009 nan 8.250 nan 0.000 0.448 80 E N 1.215 121.075 120.200 -0.566 0.000 2.112 80 E HA -0.155 4.199 4.350 0.006 0.000 0.190 80 E C -0.186 176.292 176.600 -0.202 0.000 0.979 80 E CA 0.765 56.859 56.400 -0.511 0.000 0.814 80 E CB 0.047 29.187 29.700 -0.933 0.000 0.762 80 E HN 0.141 nan 8.360 nan 0.000 0.460 81 D N 0.120 120.452 120.400 -0.114 0.000 2.697 81 D HA -0.134 4.510 4.640 0.006 0.000 0.238 81 D C -2.358 173.970 176.300 0.048 0.000 1.152 81 D CA 0.701 54.702 54.000 0.001 0.000 0.666 81 D CB -0.401 40.380 40.800 -0.031 0.000 1.037 81 D HN 0.231 nan 8.370 nan 0.000 0.423 82 P HA 0.115 nan 4.420 nan 0.000 0.272 82 P C 0.398 177.835 177.300 0.228 0.000 1.230 82 P CA -0.225 62.942 63.100 0.112 0.000 0.788 82 P CB 0.762 32.541 31.700 0.132 0.000 0.949 83 D N 0.337 120.822 120.400 0.142 0.000 2.234 83 D HA 0.084 4.727 4.640 0.006 0.000 0.205 83 D C 0.693 177.167 176.300 0.290 0.000 0.962 83 D CA 1.351 55.460 54.000 0.181 0.000 0.855 83 D CB 0.354 41.198 40.800 0.073 0.000 0.951 83 D HN 0.372 nan 8.370 nan 0.000 0.500 84 I N 0.974 121.673 120.570 0.214 0.000 2.607 84 I HA 0.192 4.365 4.170 0.006 0.000 0.290 84 I C -1.324 174.845 176.117 0.087 0.000 1.129 84 I CA -0.946 60.456 61.300 0.170 0.000 1.042 84 I CB 2.931 41.030 38.000 0.165 0.000 1.242 84 I HN -0.242 nan 8.210 nan 0.000 0.421 85 L N 6.966 128.138 121.223 -0.085 0.000 2.305 85 L HA 0.628 4.972 4.340 0.006 0.000 0.284 85 L C -0.973 175.881 176.870 -0.027 0.000 1.013 85 L CA 0.014 54.820 54.840 -0.057 0.000 0.819 85 L CB 1.160 43.080 42.059 -0.231 0.000 1.227 85 L HN 0.661 nan 8.230 nan 0.000 0.417 86 C N 5.670 125.007 119.300 0.060 0.000 2.351 86 C HA 0.698 5.162 4.460 0.006 0.000 0.326 86 C C -0.135 174.850 174.990 -0.008 0.000 1.272 86 C CA -1.001 58.035 59.018 0.029 0.000 1.650 86 C CB 0.668 28.456 27.740 0.079 0.000 2.257 86 C HN 0.720 nan 8.230 nan 0.000 0.505 87 L N 2.796 123.973 121.223 -0.076 0.000 2.354 87 L HA 0.645 4.989 4.340 0.006 0.000 0.269 87 L C -0.707 176.057 176.870 -0.176 0.000 1.005 87 L CA -0.498 54.239 54.840 -0.171 0.000 0.819 87 L CB 1.682 43.596 42.059 -0.242 0.000 1.311 87 L HN 0.595 nan 8.230 nan 0.000 0.423 88 Q N 0.533 120.162 119.800 -0.286 0.000 2.413 88 Q HA 0.397 4.741 4.340 0.006 0.000 0.276 88 Q C -0.971 174.693 176.000 -0.561 0.000 1.099 88 Q CA -0.789 54.792 55.803 -0.370 0.000 0.814 88 Q CB 2.036 30.553 28.738 -0.367 0.000 1.379 88 Q HN 0.445 nan 8.270 nan 0.000 0.436 89 E N 0.142 119.901 120.200 -0.734 0.000 2.320 89 E HA -0.243 4.111 4.350 0.006 0.000 0.234 89 E C 0.126 176.525 176.600 -0.335 0.000 1.183 89 E CA 0.747 56.758 56.400 -0.647 0.000 0.713 89 E CB -1.279 27.988 29.700 -0.722 0.000 1.226 89 E HN 0.924 nan 8.360 nan 0.000 0.382 90 T N -1.922 112.499 114.554 -0.221 0.000 2.821 90 T HA -0.143 4.211 4.350 0.006 0.000 0.267 90 T C 0.911 175.566 174.700 -0.076 0.000 1.046 90 T CA 0.931 62.962 62.100 -0.116 0.000 1.139 90 T CB -0.138 68.732 68.868 0.003 0.000 0.871 90 T HN 0.371 nan 8.240 nan 0.000 0.454 91 K N 0.188 120.542 120.400 -0.076 0.000 3.148 91 K HA -0.159 4.164 4.320 0.006 0.000 0.267 91 K C -0.494 176.080 176.600 -0.042 0.000 0.996 91 K CA 0.328 56.583 56.287 -0.053 0.000 0.737 91 K CB -2.409 30.071 32.500 -0.034 0.000 1.308 91 K HN 0.605 nan 8.250 nan 0.000 0.470 92 C N -0.005 119.267 119.300 -0.047 0.000 2.832 92 C HA 0.577 5.041 4.460 0.006 0.000 0.383 92 C C 0.133 175.074 174.990 -0.083 0.000 1.046 92 C CA -0.178 58.804 59.018 -0.061 0.000 1.242 92 C CB 0.734 28.439 27.740 -0.060 0.000 1.693 92 C HN 0.597 nan 8.230 nan 0.000 0.497 93 A N 3.788 126.554 122.820 -0.090 0.000 2.520 93 A HA 0.211 4.535 4.320 0.006 0.000 0.235 93 A C 1.247 178.733 177.584 -0.163 0.000 1.065 93 A CA 0.642 52.618 52.037 -0.101 0.000 0.764 93 A CB 0.141 19.088 19.000 -0.088 0.000 1.002 93 A HN 1.023 nan 8.150 nan 0.000 0.502 94 E N 0.941 121.031 120.200 -0.183 0.000 2.130 94 E HA -0.266 4.087 4.350 0.006 0.000 0.196 94 E C 1.198 177.614 176.600 -0.306 0.000 0.998 94 E CA 2.016 58.213 56.400 -0.338 0.000 0.806 94 E CB -0.039 29.515 29.700 -0.244 0.000 0.738 94 E HN 0.704 nan 8.360 nan 0.000 0.459 95 K N -0.145 120.144 120.400 -0.185 0.000 2.283 95 K HA -0.028 4.296 4.320 0.006 0.000 0.202 95 K C 1.533 178.049 176.600 -0.139 0.000 1.048 95 K CA 1.060 57.261 56.287 -0.143 0.000 0.948 95 K CB 0.062 32.505 32.500 -0.096 0.000 0.742 95 K HN 0.111 nan 8.250 nan 0.000 0.458 96 A N 0.512 123.245 122.820 -0.145 0.000 2.275 96 A HA 0.196 4.520 4.320 0.006 0.000 0.212 96 A C 0.280 177.779 177.584 -0.141 0.000 1.201 96 A CA -0.287 51.679 52.037 -0.118 0.000 0.843 96 A CB -0.279 18.667 19.000 -0.090 0.000 0.873 96 A HN 0.126 nan 8.150 nan 0.000 0.492 97 L N 2.468 123.556 121.223 -0.225 0.000 2.540 97 L HA 0.124 4.467 4.340 0.006 0.000 0.276 97 L C -1.749 175.024 176.870 -0.161 0.000 1.212 97 L CA -1.223 53.459 54.840 -0.262 0.000 0.893 97 L CB 0.167 41.901 42.059 -0.541 0.000 1.138 97 L HN 0.226 nan 8.230 nan 0.000 0.491 98 P HA 0.019 nan 4.420 nan 0.000 0.271 98 P C 0.123 177.399 177.300 -0.039 0.000 1.218 98 P CA -0.317 62.752 63.100 -0.051 0.000 0.780 98 P CB 1.172 32.859 31.700 -0.021 0.000 0.901 99 A N 2.815 125.618 122.820 -0.028 0.000 2.070 99 A HA -0.190 4.134 4.320 0.006 0.000 0.220 99 A C 1.567 179.163 177.584 0.020 0.000 1.159 99 A CA 1.778 53.809 52.037 -0.009 0.000 0.656 99 A CB -1.190 17.804 19.000 -0.010 0.000 0.800 99 A HN 0.512 nan 8.150 nan 0.000 0.453 100 D N -0.476 119.936 120.400 0.019 0.000 2.149 100 D HA -0.140 4.504 4.640 0.006 0.000 0.198 100 D C 1.656 178.004 176.300 0.080 0.000 0.990 100 D CA 1.438 55.458 54.000 0.033 0.000 0.839 100 D CB -0.088 40.717 40.800 0.008 0.000 0.948 100 D HN 0.577 nan 8.370 nan 0.000 0.460 101 I N -0.160 120.475 120.570 0.109 0.000 2.810 101 I HA -0.125 4.049 4.170 0.006 0.000 0.262 101 I C 1.908 178.183 176.117 0.262 0.000 1.131 101 I CA 0.840 62.270 61.300 0.216 0.000 1.453 101 I CB -0.050 38.134 38.000 0.307 0.000 1.161 101 I HN 0.031 nan 8.210 nan 0.000 0.444 102 T N -0.756 113.900 114.554 0.170 0.000 2.962 102 T HA 0.018 4.371 4.350 0.006 0.000 0.270 102 T C 1.534 176.331 174.700 0.161 0.000 1.088 102 T CA 0.907 63.123 62.100 0.194 0.000 1.127 102 T CB -0.368 68.512 68.868 0.020 0.000 0.883 102 T HN 0.333 nan 8.240 nan 0.000 0.493 103 A N 0.627 123.515 122.820 0.113 0.000 2.345 103 A HA 0.536 4.860 4.320 0.006 0.000 0.225 103 A C 0.990 178.629 177.584 0.092 0.000 1.243 103 A CA -0.528 51.559 52.037 0.083 0.000 0.875 103 A CB -0.606 18.423 19.000 0.049 0.000 0.929 103 A HN 0.539 nan 8.150 nan 0.000 0.502 104 M N 0.857 120.543 119.600 0.144 0.000 2.303 104 M HA 0.063 4.546 4.480 0.006 0.000 0.350 104 M C -1.620 174.737 176.300 0.095 0.000 1.518 104 M CA -1.004 54.384 55.300 0.147 0.000 1.070 104 M CB 0.621 33.381 32.600 0.265 0.000 1.910 104 M HN 0.005 nan 8.290 nan 0.000 0.458 105 P HA -0.119 nan 4.420 nan 0.000 0.219 105 P C 0.580 177.828 177.300 -0.088 0.000 1.150 105 P CA 1.111 64.199 63.100 -0.020 0.000 0.814 105 P CB 0.201 31.887 31.700 -0.023 0.000 0.787 106 E N -1.475 118.628 120.200 -0.160 0.000 2.171 106 E HA -0.164 4.190 4.350 0.006 0.000 0.197 106 E C -0.031 176.146 176.600 -0.706 0.000 0.997 106 E CA 1.199 57.319 56.400 -0.466 0.000 0.810 106 E CB -0.667 28.645 29.700 -0.646 0.000 0.738 106 E HN 0.465 nan 8.360 nan 0.000 0.467 107 Y N -0.526 119.802 120.300 0.046 0.000 2.749 107 Y HA 0.242 4.796 4.550 0.006 0.000 0.343 107 Y C -1.790 174.088 175.900 -0.036 0.000 1.015 107 Y CA -2.260 55.866 58.100 0.042 0.000 1.270 107 Y CB 1.453 39.959 38.460 0.076 0.000 1.097 107 Y HN -0.020 nan 8.280 nan 0.000 0.571 108 P HA -0.125 nan 4.420 nan 0.000 0.230 108 P C -0.338 176.656 177.300 -0.510 0.000 1.158 108 P CA 1.320 64.235 63.100 -0.309 0.000 0.769 108 P CB 0.459 31.898 31.700 -0.434 0.000 0.807 109 H N 0.641 119.752 119.070 0.068 0.000 2.792 109 H HA 0.393 4.953 4.556 0.006 0.000 0.298 109 H C 0.089 175.278 175.328 -0.231 0.000 1.042 109 H CA -0.505 55.498 56.048 -0.074 0.000 1.300 109 H CB 1.131 30.956 29.762 0.106 0.000 1.431 109 H HN 0.083 nan 8.280 nan 0.000 0.496 110 K N 3.178 123.343 120.400 -0.392 0.000 2.270 110 K HA 0.440 4.763 4.320 0.006 0.000 0.255 110 K C -1.117 174.949 176.600 -0.888 0.000 0.936 110 K CA -0.760 55.227 56.287 -0.500 0.000 0.809 110 K CB 2.097 34.493 32.500 -0.173 0.000 1.131 110 K HN 0.347 nan 8.250 nan 0.000 0.427 111 Y N 0.776 120.781 120.300 -0.491 0.000 2.391 111 Y HA 0.397 4.950 4.550 0.006 0.000 0.341 111 Y C -1.003 174.619 175.900 -0.463 0.000 0.965 111 Y CA -0.830 57.119 58.100 -0.251 0.000 1.067 111 Y CB 1.379 39.827 38.460 -0.020 0.000 1.199 111 Y HN 0.501 nan 8.280 nan 0.000 0.450 112 W N 1.981 123.470 121.300 0.314 0.000 2.656 112 W HA 0.841 5.504 4.660 0.005 0.000 0.327 112 W C -0.629 175.973 176.519 0.139 0.000 1.041 112 W CA -0.911 56.543 57.345 0.182 0.000 1.229 112 W CB 1.723 31.223 29.460 0.067 0.000 1.397 112 W HN 0.643 nan 8.180 nan 0.000 0.479 113 A N 1.240 124.262 122.820 0.336 0.000 2.384 113 A HA 0.796 5.120 4.320 0.006 0.000 0.312 113 A C 0.838 178.488 177.584 0.110 0.000 1.113 113 A CA -0.240 51.910 52.037 0.189 0.000 0.779 113 A CB 1.114 20.319 19.000 0.340 0.000 1.307 113 A HN 1.620 nan 8.150 nan 0.000 0.436 114 G N 0.596 109.414 108.800 0.031 0.000 2.200 114 G HA2 -0.250 3.714 3.960 0.006 0.000 0.267 114 G HA3 -0.250 3.714 3.960 0.006 0.000 0.267 114 G C 0.736 175.620 174.900 -0.026 0.000 0.993 114 G CA 1.207 46.299 45.100 -0.012 0.000 0.701 114 G HN 2.115 nan 8.290 nan 0.000 0.524 115 S N -0.409 115.293 115.700 0.004 0.000 3.612 115 S HA 0.318 4.792 4.470 0.006 0.000 0.214 115 S C 0.332 174.898 174.600 -0.057 0.000 1.178 115 S CA 0.678 58.869 58.200 -0.015 0.000 1.121 115 S CB 0.334 63.540 63.200 0.009 0.000 1.344 115 S HN 0.651 nan 8.310 nan 0.000 0.447 116 E N 0.778 120.935 120.200 -0.071 0.000 2.151 116 E HA 0.119 4.473 4.350 0.006 0.000 0.275 116 E C 0.149 176.698 176.600 -0.085 0.000 0.936 116 E CA -0.521 55.832 56.400 -0.079 0.000 0.777 116 E CB 0.896 30.543 29.700 -0.087 0.000 1.108 116 E HN 0.295 nan 8.360 nan 0.000 0.401 117 D N 3.582 123.941 120.400 -0.069 0.000 2.178 117 D HA -0.122 4.521 4.640 0.006 0.000 0.202 117 D C 0.789 177.057 176.300 -0.053 0.000 0.974 117 D CA 1.067 55.031 54.000 -0.059 0.000 0.841 117 D CB 0.491 41.262 40.800 -0.048 0.000 0.953 117 D HN 0.414 nan 8.370 nan 0.000 0.478 118 K N 0.164 120.532 120.400 -0.055 0.000 2.439 118 K HA -0.025 4.299 4.320 0.006 0.000 0.197 118 K C 0.683 177.250 176.600 -0.055 0.000 1.041 118 K CA 0.600 56.864 56.287 -0.038 0.000 0.970 118 K CB 0.264 32.745 32.500 -0.031 0.000 0.773 118 K HN 0.153 nan 8.250 nan 0.000 0.479 119 E N -0.002 120.105 120.200 -0.155 0.000 3.385 119 E HA 0.083 4.437 4.350 0.006 0.000 0.206 119 E C 0.426 176.746 176.600 -0.466 0.000 0.997 119 E CA -0.371 55.784 56.400 -0.407 0.000 1.278 119 E CB 1.039 30.434 29.700 -0.509 0.000 1.165 119 E HN 0.268 nan 8.360 nan 0.000 0.452 120 G N 1.148 109.854 108.800 -0.156 0.000 2.818 120 G HA2 -0.246 3.718 3.960 0.006 0.000 0.203 120 G HA3 -0.246 3.718 3.960 0.006 0.000 0.203 120 G C 0.450 175.349 174.900 -0.002 0.000 1.172 120 G CA 0.703 45.763 45.100 -0.066 0.000 0.828 120 G HN 0.422 nan 8.290 nan 0.000 0.526 121 Y N -0.458 119.847 120.300 0.008 0.000 2.557 121 Y HA 0.599 5.153 4.550 0.007 0.000 0.352 121 Y C 0.383 176.337 175.900 0.089 0.000 0.918 121 Y CA -1.152 56.967 58.100 0.031 0.000 1.232 121 Y CB -0.307 38.160 38.460 0.013 0.000 1.235 121 Y HN 0.197 nan 8.280 nan 0.000 0.596 122 S N -1.462 114.223 115.700 -0.024 0.000 2.979 122 S HA 0.820 5.293 4.470 0.006 0.000 0.302 122 S C -0.058 174.537 174.600 -0.007 0.000 1.250 122 S CA -0.541 57.706 58.200 0.077 0.000 1.148 122 S CB 0.684 63.826 63.200 -0.096 0.000 1.409 122 S HN 1.741 nan 8.310 nan 0.000 0.517 123 G N -0.422 108.390 108.800 0.021 0.000 3.209 123 G HA2 0.460 4.424 3.960 0.006 0.000 0.686 123 G HA3 0.460 4.424 3.960 0.006 0.000 0.686 123 G C -0.617 174.291 174.900 0.013 0.000 1.065 123 G CA -0.045 45.066 45.100 0.017 0.000 0.812 123 G HN 2.041 nan 8.290 nan 0.000 0.573 124 V N -0.239 119.722 119.914 0.077 0.000 3.141 124 V HA 1.109 5.233 4.120 0.006 0.000 0.312 124 V C 0.339 176.496 176.094 0.104 0.000 1.157 124 V CA -0.352 61.981 62.300 0.055 0.000 1.041 124 V CB 1.681 33.548 31.823 0.073 0.000 1.071 124 V HN 2.821 nan 8.190 nan 0.000 0.441 125 A N 2.740 125.569 122.820 0.016 0.000 2.604 125 A HA 0.894 5.217 4.320 0.006 0.000 0.295 125 A C -1.107 176.390 177.584 -0.146 0.000 1.067 125 A CA -0.436 51.532 52.037 -0.115 0.000 0.683 125 A CB 2.122 20.982 19.000 -0.234 0.000 1.281 125 A HN 1.574 nan 8.150 nan 0.000 0.407 126 M N 2.756 122.241 119.600 -0.192 0.000 2.165 126 M HA 0.537 5.020 4.480 0.006 0.000 0.283 126 M C -2.139 174.103 176.300 -0.097 0.000 0.978 126 M CA -0.500 54.761 55.300 -0.065 0.000 0.948 126 M CB 1.069 33.705 32.600 0.060 0.000 1.599 126 M HN 0.600 nan 8.290 nan 0.000 0.450 127 L N 5.250 126.373 121.223 -0.166 0.000 2.294 127 L HA 0.535 4.879 4.340 0.006 0.000 0.283 127 L C -1.063 175.810 176.870 0.005 0.000 1.015 127 L CA -0.742 53.989 54.840 -0.181 0.000 0.831 127 L CB 0.999 42.778 42.059 -0.466 0.000 1.217 127 L HN 0.763 nan 8.230 nan 0.000 0.420 128 C N 2.270 121.755 119.300 0.309 0.000 2.376 128 C HA 0.312 4.776 4.460 0.006 0.000 0.335 128 C C 1.630 176.948 174.990 0.547 0.000 1.229 128 C CA -0.844 58.446 59.018 0.453 0.000 1.867 128 C CB 1.855 29.880 27.740 0.475 0.000 2.319 128 C HN 0.824 nan 8.230 nan 0.000 0.515 129 K N 0.112 120.794 120.400 0.471 0.000 2.243 129 K HA 0.031 4.354 4.320 0.006 0.000 0.201 129 K C 0.413 177.212 176.600 0.332 0.000 1.051 129 K CA 0.930 57.390 56.287 0.288 0.000 0.970 129 K CB 0.152 32.739 32.500 0.145 0.000 0.755 129 K HN 0.679 nan 8.250 nan 0.000 0.465 130 T N 0.926 115.695 114.554 0.358 0.000 2.829 130 T HA 0.108 4.462 4.350 0.006 0.000 0.280 130 T C -1.037 173.788 174.700 0.208 0.000 0.999 130 T CA -0.645 61.632 62.100 0.295 0.000 0.983 130 T CB 2.169 71.186 68.868 0.248 0.000 0.968 130 T HN 0.063 nan 8.240 nan 0.000 0.446 131 E N 4.718 124.800 120.200 -0.196 0.000 2.257 131 E HA 0.186 4.540 4.350 0.006 0.000 0.278 131 E C -1.941 174.494 176.600 -0.276 0.000 1.049 131 E CA -1.683 54.405 56.400 -0.521 0.000 0.876 131 E CB 0.591 29.718 29.700 -0.954 0.000 1.035 131 E HN 0.270 nan 8.360 nan 0.000 0.419 132 P HA -0.004 nan 4.420 nan 0.000 0.274 132 P C 0.750 177.747 177.300 -0.505 0.000 1.256 132 P CA -0.118 62.478 63.100 -0.840 0.000 0.795 132 P CB 0.891 31.870 31.700 -1.203 0.000 1.038 133 L N -0.876 120.044 121.223 -0.506 0.000 2.141 133 L HA -0.045 4.299 4.340 0.006 0.000 0.209 133 L C 1.114 177.840 176.870 -0.241 0.000 1.094 133 L CA 1.509 56.170 54.840 -0.297 0.000 0.763 133 L CB -0.650 41.247 42.059 -0.270 0.000 0.908 133 L HN 0.519 nan 8.230 nan 0.000 0.437 134 N N -1.755 116.763 118.700 -0.304 0.000 2.710 134 N HA 0.347 5.090 4.740 0.006 0.000 0.257 134 N C -1.661 173.668 175.510 -0.301 0.000 1.140 134 N CA -0.339 52.580 53.050 -0.219 0.000 0.953 134 N CB 1.870 40.283 38.487 -0.122 0.000 1.664 134 N HN -0.276 nan 8.380 nan 0.000 0.497 135 V N 1.845 121.568 119.914 -0.317 0.000 2.487 135 V HA 0.704 4.828 4.120 0.006 0.000 0.298 135 V C -0.100 175.752 176.094 -0.404 0.000 1.028 135 V CA -0.473 61.534 62.300 -0.487 0.000 0.860 135 V CB 1.492 32.783 31.823 -0.886 0.000 0.991 135 V HN 0.873 nan 8.190 nan 0.000 0.427 136 T N 1.407 115.709 114.554 -0.420 0.000 2.930 136 T HA 0.783 5.137 4.350 0.006 0.000 0.290 136 T C -1.178 173.194 174.700 -0.547 0.000 1.052 136 T CA -0.711 61.191 62.100 -0.329 0.000 1.017 136 T CB 1.748 70.570 68.868 -0.076 0.000 1.137 136 T HN 0.305 nan 8.240 nan 0.000 0.511 137 Y N 0.078 120.392 120.300 0.022 0.000 2.393 137 Y HA 0.636 5.189 4.550 0.004 0.000 0.341 137 Y C 1.175 177.070 175.900 -0.007 0.000 0.988 137 Y CA 0.244 58.357 58.100 0.022 0.000 1.078 137 Y CB 1.807 40.292 38.460 0.043 0.000 1.203 137 Y HN 1.412 nan 8.280 nan 0.000 0.453 138 G N 1.987 110.846 108.800 0.099 0.000 2.632 138 G HA2 -0.233 3.731 3.960 0.006 0.000 0.224 138 G HA3 -0.233 3.731 3.960 0.006 0.000 0.224 138 G C -0.052 174.701 174.900 -0.245 0.000 1.341 138 G CA -0.119 44.983 45.100 0.003 0.000 0.880 138 G HN 1.203 nan 8.290 nan 0.000 0.566 139 I N -2.792 117.577 120.570 -0.335 0.000 3.817 139 I HA 0.589 4.763 4.170 0.006 0.000 0.325 139 I C 1.275 177.197 176.117 -0.326 0.000 1.550 139 I CA 0.570 61.386 61.300 -0.807 0.000 1.100 139 I CB 0.326 37.825 38.000 -0.835 0.000 1.216 139 I HN 2.478 nan 8.210 nan 0.000 0.481 140 G N 2.154 110.888 108.800 -0.111 0.000 2.160 140 G HA2 -0.216 3.748 3.960 0.006 0.000 0.244 140 G HA3 -0.216 3.748 3.960 0.006 0.000 0.244 140 G C -0.184 174.729 174.900 0.022 0.000 1.022 140 G CA -0.061 45.039 45.100 0.001 0.000 0.741 140 G HN 0.399 nan 8.290 nan 0.000 0.508 141 K N 0.034 120.456 120.400 0.035 0.000 2.664 141 K HA 0.338 4.661 4.320 0.006 0.000 0.234 141 K C 0.651 177.280 176.600 0.049 0.000 0.980 141 K CA -0.795 55.526 56.287 0.057 0.000 0.996 141 K CB 1.768 34.364 32.500 0.161 0.000 1.190 141 K HN 0.113 nan 8.250 nan 0.000 0.479 142 E N 2.601 122.812 120.200 0.019 0.000 2.187 142 E HA -0.237 4.117 4.350 0.006 0.000 0.199 142 E C 1.341 177.942 176.600 0.001 0.000 1.004 142 E CA 1.763 58.173 56.400 0.017 0.000 0.813 142 E CB 0.363 30.066 29.700 0.006 0.000 0.736 142 E HN 0.565 nan 8.360 nan 0.000 0.468 143 E N -0.892 119.268 120.200 -0.068 0.000 2.478 143 E HA -0.195 4.159 4.350 0.006 0.000 0.198 143 E C 0.858 177.418 176.600 -0.067 0.000 1.046 143 E CA 1.019 57.350 56.400 -0.115 0.000 0.870 143 E CB -0.220 29.361 29.700 -0.198 0.000 0.818 143 E HN 0.494 nan 8.360 nan 0.000 0.527 144 H N 0.430 119.605 119.070 0.176 0.000 2.855 144 H HA 0.155 4.715 4.556 0.006 0.000 0.259 144 H C 0.423 175.876 175.328 0.209 0.000 0.972 144 H CA 0.330 56.557 56.048 0.299 0.000 1.213 144 H CB 0.564 30.522 29.762 0.328 0.000 1.451 144 H HN 0.156 nan 8.280 nan 0.000 0.484 145 D N 0.932 121.467 120.400 0.225 0.000 2.319 145 D HA 0.011 4.654 4.640 0.006 0.000 0.230 145 D C 1.470 177.820 176.300 0.082 0.000 1.094 145 D CA 0.160 54.245 54.000 0.141 0.000 0.856 145 D CB 0.413 41.274 40.800 0.100 0.000 0.915 145 D HN 0.280 nan 8.370 nan 0.000 0.517 146 K N 0.461 120.900 120.400 0.066 0.000 2.365 146 K HA 0.054 4.377 4.320 0.006 0.000 0.197 146 K C 0.374 176.968 176.600 -0.011 0.000 1.042 146 K CA 0.434 56.732 56.287 0.017 0.000 0.987 146 K CB 0.622 33.124 32.500 0.002 0.000 0.779 146 K HN 0.282 nan 8.250 nan 0.000 0.484 147 E N 0.532 120.734 120.200 0.003 0.000 2.166 147 E HA 0.210 4.564 4.350 0.006 0.000 0.275 147 E C -0.307 176.286 176.600 -0.012 0.000 0.941 147 E CA -0.589 55.781 56.400 -0.050 0.000 0.784 147 E CB 1.651 31.316 29.700 -0.059 0.000 1.115 147 E HN 0.074 nan 8.360 nan 0.000 0.399 148 G N 2.576 111.363 108.800 -0.020 0.000 2.588 148 G HA2 -0.008 3.956 3.960 0.006 0.000 0.297 148 G HA3 -0.008 3.956 3.960 0.006 0.000 0.297 148 G C 0.434 175.370 174.900 0.061 0.000 0.874 148 G CA -0.035 45.089 45.100 0.039 0.000 1.607 148 G HN 0.499 nan 8.290 nan 0.000 0.486 149 R N 0.963 121.494 120.500 0.051 0.000 2.369 149 R HA 0.201 4.545 4.340 0.006 0.000 0.210 149 R C -0.208 176.123 176.300 0.053 0.000 0.881 149 R CA 0.070 56.181 56.100 0.019 0.000 1.031 149 R CB 1.305 31.488 30.300 -0.196 0.000 1.184 149 R HN 0.378 nan 8.270 nan 0.000 0.581 150 V N 1.975 121.944 119.914 0.092 0.000 2.686 150 V HA 0.454 4.578 4.120 0.006 0.000 0.306 150 V C -0.742 175.411 176.094 0.098 0.000 1.065 150 V CA -0.706 61.653 62.300 0.098 0.000 0.894 150 V CB 2.581 34.447 31.823 0.071 0.000 1.004 150 V HN 0.068 nan 8.190 nan 0.000 0.424 151 I N 3.044 123.659 120.570 0.074 0.000 2.498 151 I HA 0.538 4.712 4.170 0.006 0.000 0.290 151 I C -0.398 175.705 176.117 -0.022 0.000 1.032 151 I CA -0.261 61.014 61.300 -0.041 0.000 1.073 151 I CB 2.528 40.511 38.000 -0.028 0.000 1.251 151 I HN 0.531 nan 8.210 nan 0.000 0.426 152 T N 5.138 119.632 114.554 -0.099 0.000 2.815 152 T HA 0.614 4.968 4.350 0.006 0.000 0.289 152 T C -0.263 174.380 174.700 -0.097 0.000 1.000 152 T CA -0.521 61.583 62.100 0.007 0.000 0.958 152 T CB 1.460 70.392 68.868 0.107 0.000 0.944 152 T HN 0.632 nan 8.240 nan 0.000 0.442 153 A N 3.019 125.809 122.820 -0.049 0.000 2.292 153 A HA 0.659 4.982 4.320 0.006 0.000 0.319 153 A C -0.061 177.416 177.584 -0.178 0.000 1.206 153 A CA -0.712 51.187 52.037 -0.230 0.000 0.835 153 A CB 0.689 19.572 19.000 -0.195 0.000 1.164 153 A HN 0.797 nan 8.150 nan 0.000 0.505 154 E N 2.115 122.081 120.200 -0.390 0.000 2.156 154 E HA 0.582 4.936 4.350 0.006 0.000 0.279 154 E C -1.516 174.595 176.600 -0.815 0.000 0.965 154 E CA -0.239 55.884 56.400 -0.463 0.000 0.789 154 E CB 0.712 30.225 29.700 -0.312 0.000 1.098 154 E HN 0.524 nan 8.360 nan 0.000 0.397 155 F N 3.436 123.034 119.950 -0.587 0.000 2.594 155 F HA 0.366 4.897 4.527 0.008 0.000 0.335 155 F C -1.523 174.015 175.800 -0.436 0.000 1.058 155 F CA -2.077 55.617 58.000 -0.511 0.000 0.981 155 F CB 1.050 39.616 39.000 -0.723 0.000 1.289 155 F HN 0.420 nan 8.300 nan 0.000 0.490 156 P HA -0.164 nan 4.420 nan 0.000 0.215 156 P C 0.513 177.776 177.300 -0.062 0.000 1.157 156 P CA 1.772 64.829 63.100 -0.072 0.000 0.874 156 P CB 0.247 31.946 31.700 -0.002 0.000 0.790 157 D N -2.384 118.034 120.400 0.030 0.000 2.355 157 D HA 0.140 4.784 4.640 0.006 0.000 0.206 157 D C 0.581 177.026 176.300 0.241 0.000 1.010 157 D CA 0.595 54.684 54.000 0.148 0.000 0.875 157 D CB 0.216 41.178 40.800 0.270 0.000 0.966 157 D HN 0.257 nan 8.370 nan 0.000 0.512 158 F N -1.878 118.034 119.950 -0.063 0.000 2.817 158 F HA 0.527 5.058 4.527 0.008 0.000 0.317 158 F C -1.633 174.138 175.800 -0.048 0.000 1.168 158 F CA -1.905 56.067 58.000 -0.046 0.000 0.911 158 F CB 0.423 39.449 39.000 0.043 0.000 1.337 158 F HN -0.379 nan 8.300 nan 0.000 0.464 159 F N 1.710 121.756 119.950 0.161 0.000 2.425 159 F HA 0.705 5.235 4.527 0.005 0.000 0.331 159 F C -0.505 175.455 175.800 0.265 0.000 1.085 159 F CA -1.005 57.046 58.000 0.084 0.000 1.028 159 F CB 1.922 40.956 39.000 0.056 0.000 1.177 159 F HN 0.541 nan 8.300 nan 0.000 0.487 160 L N 3.798 125.280 121.223 0.430 0.000 2.343 160 L HA 0.695 5.039 4.340 0.006 0.000 0.278 160 L C -1.366 175.687 176.870 0.306 0.000 0.996 160 L CA -0.621 54.469 54.840 0.417 0.000 0.831 160 L CB 1.323 43.638 42.059 0.426 0.000 1.232 160 L HN 0.333 nan 8.230 nan 0.000 0.413 161 V N 3.960 124.041 119.914 0.279 0.000 2.448 161 V HA 0.591 4.715 4.120 0.006 0.000 0.295 161 V C 0.112 176.349 176.094 0.238 0.000 1.025 161 V CA -0.436 62.009 62.300 0.242 0.000 0.859 161 V CB 1.631 33.599 31.823 0.241 0.000 0.988 161 V HN 0.838 nan 8.190 nan 0.000 0.431 162 T N 3.637 118.312 114.554 0.202 0.000 2.856 162 T HA 0.848 5.201 4.350 0.006 0.000 0.283 162 T C -0.531 174.272 174.700 0.173 0.000 1.008 162 T CA 0.057 62.256 62.100 0.166 0.000 0.997 162 T CB 1.407 70.342 68.868 0.113 0.000 0.992 162 T HN 1.137 nan 8.240 nan 0.000 0.454 163 A N 3.285 126.202 122.820 0.161 0.000 2.549 163 A HA 0.644 4.968 4.320 0.006 0.000 0.297 163 A C -2.042 175.605 177.584 0.106 0.000 1.061 163 A CA -0.633 51.479 52.037 0.125 0.000 0.690 163 A CB 1.459 20.550 19.000 0.151 0.000 1.287 163 A HN 0.830 nan 8.150 nan 0.000 0.402 164 Y N 2.891 123.108 120.300 -0.139 0.000 2.842 164 Y HA 0.506 5.059 4.550 0.006 0.000 0.334 164 Y C -0.408 175.286 175.900 -0.343 0.000 1.019 164 Y CA -1.299 56.682 58.100 -0.198 0.000 1.258 164 Y CB 0.351 38.703 38.460 -0.180 0.000 1.106 164 Y HN 0.486 nan 8.280 nan 0.000 0.545 165 V N 7.815 127.471 119.914 -0.429 0.000 2.788 165 V HA 0.073 4.196 4.120 0.006 0.000 0.307 165 V C -1.923 173.599 176.094 -0.952 0.000 1.069 165 V CA -1.137 60.712 62.300 -0.753 0.000 1.173 165 V CB 0.308 31.934 31.823 -0.329 0.000 0.925 165 V HN 0.644 nan 8.190 nan 0.000 0.492 166 P HA 0.025 nan 4.420 nan 0.000 0.266 166 P C -0.228 176.800 177.300 -0.452 0.000 1.215 166 P CA 0.076 62.747 63.100 -0.716 0.000 0.763 166 P CB 0.197 31.578 31.700 -0.531 0.000 0.806 167 N N 3.128 121.604 118.700 -0.374 0.000 2.497 167 N HA 0.030 4.773 4.740 0.006 0.000 0.268 167 N C 1.176 176.599 175.510 -0.145 0.000 1.171 167 N CA 0.016 52.924 53.050 -0.236 0.000 0.948 167 N CB 0.937 39.302 38.487 -0.203 0.000 1.069 167 N HN 0.277 nan 8.380 nan 0.000 0.460 168 A N 3.156 125.916 122.820 -0.101 0.000 2.125 168 A HA -0.068 4.256 4.320 0.006 0.000 0.219 168 A C 0.861 178.418 177.584 -0.045 0.000 1.156 168 A CA 1.283 53.293 52.037 -0.046 0.000 0.671 168 A CB -0.844 18.146 19.000 -0.018 0.000 0.794 168 A HN 1.250 nan 8.150 nan 0.000 0.459 169 S N -2.361 113.295 115.700 -0.073 0.000 3.678 169 S HA -0.247 4.227 4.470 0.006 0.000 0.657 169 S C -0.114 174.459 174.600 -0.046 0.000 2.117 169 S CA 0.475 58.632 58.200 -0.072 0.000 2.262 169 S CB -0.685 62.464 63.200 -0.084 0.000 0.326 169 S HN 1.193 nan 8.310 nan 0.000 1.652 170 R N 2.018 122.491 120.500 -0.044 0.000 2.494 170 R HA 0.392 4.735 4.340 0.006 0.000 0.291 170 R C 1.943 178.234 176.300 -0.014 0.000 0.953 170 R CA 1.948 58.033 56.100 -0.025 0.000 1.098 170 R CB -1.004 29.279 30.300 -0.028 0.000 0.911 170 R HN 2.312 nan 8.270 nan 0.000 0.407 171 G N 4.216 113.017 108.800 0.001 0.000 2.258 171 G HA2 -0.305 3.658 3.960 0.006 0.000 0.274 171 G HA3 -0.305 3.658 3.960 0.006 0.000 0.274 171 G C 0.472 175.376 174.900 0.007 0.000 1.021 171 G CA 0.353 45.457 45.100 0.007 0.000 0.798 171 G HN 0.843 nan 8.290 nan 0.000 0.507 172 L N -2.777 118.450 121.223 0.006 0.000 3.970 172 L HA -0.330 4.013 4.340 0.006 0.000 0.425 172 L C 2.190 179.064 176.870 0.007 0.000 1.162 172 L CA 0.912 55.758 54.840 0.009 0.000 0.968 172 L CB -2.210 39.860 42.059 0.020 0.000 1.896 172 L HN 0.917 nan 8.230 nan 0.000 1.006 173 V N -2.950 116.961 119.914 -0.004 0.000 3.330 173 V HA -0.130 3.994 4.120 0.006 0.000 0.273 173 V C 1.855 177.950 176.094 0.001 0.000 1.179 173 V CA 1.888 64.184 62.300 -0.006 0.000 1.174 173 V CB -0.477 31.333 31.823 -0.022 0.000 0.794 173 V HN 0.615 nan 8.190 nan 0.000 0.527 174 R N -1.147 119.360 120.500 0.011 0.000 2.572 174 R HA 0.365 4.709 4.340 0.006 0.000 0.370 174 R C 1.458 177.807 176.300 0.081 0.000 1.005 174 R CA -0.201 55.928 56.100 0.048 0.000 1.146 174 R CB 0.364 30.678 30.300 0.023 0.000 1.390 174 R HN 0.449 nan 8.270 nan 0.000 0.553 175 L N 1.010 122.262 121.223 0.049 0.000 2.083 175 L HA -0.129 4.215 4.340 0.006 0.000 0.209 175 L C 1.245 178.149 176.870 0.057 0.000 1.083 175 L CA 1.986 56.851 54.840 0.042 0.000 0.752 175 L CB -0.204 41.873 42.059 0.029 0.000 0.899 175 L HN 0.148 nan 8.230 nan 0.000 0.433 176 D N -1.360 119.085 120.400 0.074 0.000 2.084 176 D HA -0.273 4.371 4.640 0.006 0.000 0.194 176 D C 2.025 178.392 176.300 0.112 0.000 0.990 176 D CA 1.775 55.824 54.000 0.081 0.000 0.826 176 D CB -0.366 40.484 40.800 0.083 0.000 0.971 176 D HN 0.478 nan 8.370 nan 0.000 0.453 177 Y N 1.922 122.255 120.300 0.054 0.000 2.207 177 Y HA -0.245 4.309 4.550 0.005 0.000 0.287 177 Y C 2.330 178.310 175.900 0.133 0.000 1.156 177 Y CA 1.723 59.880 58.100 0.096 0.000 1.182 177 Y CB -0.137 38.364 38.460 0.068 0.000 0.979 177 Y HN -0.196 nan 8.280 nan 0.000 0.521 178 R N 1.083 121.556 120.500 -0.045 0.000 2.120 178 R HA -0.118 4.226 4.340 0.006 0.000 0.234 178 R C 1.960 178.243 176.300 -0.029 0.000 1.123 178 R CA 1.890 57.932 56.100 -0.096 0.000 0.975 178 R CB -0.404 29.879 30.300 -0.029 0.000 0.866 178 R HN 0.373 nan 8.270 nan 0.000 0.446 179 K N -1.041 119.353 120.400 -0.010 0.000 2.057 179 K HA -0.033 4.291 4.320 0.006 0.000 0.206 179 K C 1.938 178.530 176.600 -0.014 0.000 1.050 179 K CA 1.856 58.147 56.287 0.007 0.000 0.935 179 K CB -0.074 32.436 32.500 0.017 0.000 0.715 179 K HN 0.196 nan 8.250 nan 0.000 0.439 180 T N 0.789 115.323 114.554 -0.033 0.000 2.777 180 T HA -0.175 4.179 4.350 0.006 0.000 0.266 180 T C 1.223 175.867 174.700 -0.093 0.000 1.040 180 T CA 0.971 63.061 62.100 -0.018 0.000 1.141 180 T CB -0.246 68.656 68.868 0.058 0.000 0.868 180 T HN 0.453 nan 8.240 nan 0.000 0.444 181 W N 2.740 123.785 121.300 -0.425 0.000 2.333 181 W HA -0.194 4.470 4.660 0.006 0.000 0.316 181 W C 1.351 177.698 176.519 -0.287 0.000 1.215 181 W CA 1.600 58.588 57.345 -0.595 0.000 1.278 181 W CB -0.605 28.410 29.460 -0.743 0.000 1.154 181 W HN 0.230 nan 8.180 nan 0.000 0.486 182 D N 0.624 120.989 120.400 -0.057 0.000 2.133 182 D HA -0.190 4.453 4.640 0.006 0.000 0.195 182 D C 2.326 178.542 176.300 -0.140 0.000 0.997 182 D CA 2.158 56.144 54.000 -0.024 0.000 0.840 182 D CB -0.651 40.196 40.800 0.079 0.000 0.947 182 D HN 0.050 nan 8.370 nan 0.000 0.452 183 V N 1.238 121.076 119.914 -0.126 0.000 2.261 183 V HA -0.220 3.903 4.120 0.006 0.000 0.246 183 V C 1.883 177.885 176.094 -0.154 0.000 1.047 183 V CA 1.878 64.113 62.300 -0.107 0.000 1.015 183 V CB -0.409 31.378 31.823 -0.059 0.000 0.642 183 V HN 0.105 nan 8.190 nan 0.000 0.446 184 D N -0.557 119.715 120.400 -0.213 0.000 2.117 184 D HA -0.159 4.485 4.640 0.006 0.000 0.197 184 D C 1.909 178.041 176.300 -0.280 0.000 0.987 184 D CA 1.165 55.035 54.000 -0.217 0.000 0.829 184 D CB -0.369 40.314 40.800 -0.196 0.000 0.961 184 D HN 0.385 nan 8.370 nan 0.000 0.460 185 F N 1.930 121.411 119.950 -0.781 0.000 2.134 185 F HA -0.108 4.422 4.527 0.005 0.000 0.299 185 F C 2.375 177.978 175.800 -0.329 0.000 1.097 185 F CA 1.188 58.750 58.000 -0.730 0.000 1.264 185 F CB -0.296 38.046 39.000 -1.097 0.000 1.001 185 F HN -0.192 nan 8.300 nan 0.000 0.479 186 R N 0.168 120.485 120.500 -0.305 0.000 2.081 186 R HA -0.144 4.200 4.340 0.006 0.000 0.235 186 R C 2.375 178.539 176.300 -0.227 0.000 1.131 186 R CA 1.394 57.302 56.100 -0.319 0.000 0.960 186 R CB -0.602 29.578 30.300 -0.200 0.000 0.856 186 R HN 0.312 nan 8.270 nan 0.000 0.436 187 A N 0.213 122.944 122.820 -0.149 0.000 1.883 187 A HA -0.247 4.077 4.320 0.006 0.000 0.217 187 A C 2.043 179.569 177.584 -0.097 0.000 1.186 187 A CA 1.531 53.511 52.037 -0.094 0.000 0.624 187 A CB -1.057 17.908 19.000 -0.058 0.000 0.822 187 A HN 0.637 nan 8.150 nan 0.000 0.444 188 Y N 0.675 120.847 120.300 -0.213 0.000 2.128 188 Y HA -0.217 4.336 4.550 0.005 0.000 0.284 188 Y C 1.951 177.691 175.900 -0.267 0.000 1.154 188 Y CA 2.020 59.995 58.100 -0.208 0.000 1.149 188 Y CB -0.397 37.960 38.460 -0.172 0.000 0.976 188 Y HN 0.221 nan 8.280 nan 0.000 0.505 189 L N -1.342 119.590 121.223 -0.485 0.000 2.056 189 L HA -0.271 4.073 4.340 0.006 0.000 0.207 189 L C 2.605 179.330 176.870 -0.242 0.000 1.078 189 L CA 1.289 55.790 54.840 -0.565 0.000 0.749 189 L CB -0.912 40.677 42.059 -0.783 0.000 0.901 189 L HN 0.331 nan 8.230 nan 0.000 0.433 190 C N 0.028 119.255 119.300 -0.120 0.000 2.435 190 C HA -0.060 4.404 4.460 0.006 0.000 0.279 190 C C 2.889 177.824 174.990 -0.092 0.000 1.321 190 C CA 0.701 59.724 59.018 0.008 0.000 1.752 190 C CB -1.478 26.259 27.740 -0.004 0.000 1.959 190 C HN 0.699 nan 8.230 nan 0.000 0.500 191 G N 0.603 109.294 108.800 -0.183 0.000 2.433 191 G HA2 -0.161 3.803 3.960 0.006 0.000 0.216 191 G HA3 -0.161 3.803 3.960 0.006 0.000 0.216 191 G C 1.542 176.298 174.900 -0.240 0.000 1.186 191 G CA 0.613 45.599 45.100 -0.191 0.000 0.779 191 G HN 0.507 nan 8.290 nan 0.000 0.543 192 L N 0.441 121.400 121.223 -0.439 0.000 2.046 192 L HA -0.088 4.256 4.340 0.006 0.000 0.208 192 L C 2.540 179.321 176.870 -0.149 0.000 1.077 192 L CA 1.571 56.086 54.840 -0.543 0.000 0.747 192 L CB -0.460 41.008 42.059 -0.984 0.000 0.896 192 L HN 0.241 nan 8.230 nan 0.000 0.432 193 D N 0.105 120.471 120.400 -0.057 0.000 2.218 193 D HA -0.173 4.471 4.640 0.006 0.000 0.204 193 D C 2.092 178.401 176.300 0.015 0.000 0.976 193 D CA 1.151 55.183 54.000 0.053 0.000 0.853 193 D CB 0.202 41.039 40.800 0.060 0.000 0.939 193 D HN 0.271 nan 8.370 nan 0.000 0.481 194 A N -0.125 122.684 122.820 -0.018 0.000 2.015 194 A HA -0.086 4.238 4.320 0.006 0.000 0.219 194 A C 2.224 179.824 177.584 0.027 0.000 1.163 194 A CA 0.959 52.987 52.037 -0.015 0.000 0.646 194 A CB -0.244 18.736 19.000 -0.034 0.000 0.806 194 A HN 0.182 nan 8.150 nan 0.000 0.448 195 R N -0.961 119.588 120.500 0.081 0.000 2.075 195 R HA 0.179 4.523 4.340 0.006 0.000 0.220 195 R C -0.048 176.346 176.300 0.156 0.000 1.118 195 R CA 0.862 57.044 56.100 0.136 0.000 0.986 195 R CB 0.073 30.508 30.300 0.225 0.000 0.884 195 R HN 0.309 nan 8.270 nan 0.000 0.439 196 K N -0.340 120.222 120.400 0.270 0.000 2.533 196 K HA 0.367 4.691 4.320 0.006 0.000 0.272 196 K C -2.860 173.900 176.600 0.266 0.000 0.985 196 K CA -2.079 54.319 56.287 0.185 0.000 0.876 196 K CB 2.415 34.905 32.500 -0.017 0.000 1.452 196 K HN -0.219 nan 8.250 nan 0.000 0.439 197 P HA 0.157 nan 4.420 nan 0.000 0.272 197 P C -1.308 176.212 177.300 0.366 0.000 1.240 197 P CA -0.429 62.798 63.100 0.211 0.000 0.791 197 P CB 0.417 32.199 31.700 0.137 0.000 0.978 198 L N -1.185 120.247 121.223 0.349 0.000 2.415 198 L HA 0.774 5.118 4.340 0.006 0.000 0.256 198 L C -1.421 175.650 176.870 0.335 0.000 1.010 198 L CA -0.926 54.166 54.840 0.420 0.000 0.826 198 L CB 1.531 43.803 42.059 0.355 0.000 1.405 198 L HN 0.011 nan 8.230 nan 0.000 0.410 199 V N 2.563 122.695 119.914 0.364 0.000 2.409 199 V HA 0.597 4.721 4.120 0.006 0.000 0.291 199 V C -0.673 175.595 176.094 0.292 0.000 1.020 199 V CA -0.367 62.114 62.300 0.303 0.000 0.848 199 V CB 1.501 33.502 31.823 0.297 0.000 0.990 199 V HN 0.785 nan 8.190 nan 0.000 0.430 200 L N 7.544 128.904 121.223 0.228 0.000 2.296 200 L HA 0.898 5.242 4.340 0.006 0.000 0.286 200 L C -0.265 176.736 176.870 0.218 0.000 1.023 200 L CA 0.028 54.970 54.840 0.171 0.000 0.812 200 L CB 1.120 43.179 42.059 0.001 0.000 1.223 200 L HN 0.929 nan 8.230 nan 0.000 0.421 201 C N 2.407 121.813 119.300 0.177 0.000 3.090 201 C HA 1.081 5.544 4.460 0.006 0.000 0.305 201 C C 0.118 175.115 174.990 0.012 0.000 1.292 201 C CA 0.143 59.157 59.018 -0.006 0.000 1.482 201 C CB 0.971 28.608 27.740 -0.170 0.000 1.897 201 C HN 1.587 nan 8.230 nan 0.000 0.469 202 G N 1.181 109.939 108.800 -0.070 0.000 2.325 202 G HA2 0.322 4.286 3.960 0.006 0.000 0.285 202 G HA3 0.322 4.286 3.960 0.006 0.000 0.285 202 G C -1.947 172.980 174.900 0.044 0.000 1.303 202 G CA 0.011 45.107 45.100 -0.006 0.000 0.970 202 G HN 1.083 nan 8.290 nan 0.000 0.490 203 D N 0.808 121.236 120.400 0.047 0.000 2.411 203 D HA 0.430 5.074 4.640 0.006 0.000 0.225 203 D C 1.463 177.839 176.300 0.127 0.000 1.156 203 D CA -0.427 53.616 54.000 0.071 0.000 0.874 203 D CB 0.432 41.223 40.800 -0.016 0.000 1.034 203 D HN 0.368 nan 8.370 nan 0.000 0.502 204 L N 2.946 124.280 121.223 0.185 0.000 2.629 204 L HA 0.131 4.475 4.340 0.006 0.000 0.230 204 L C 0.683 177.594 176.870 0.068 0.000 1.151 204 L CA -0.354 54.577 54.840 0.151 0.000 0.924 204 L CB -0.521 41.647 42.059 0.181 0.000 1.137 204 L HN 0.382 nan 8.230 nan 0.000 0.457 205 N N 1.383 120.104 118.700 0.035 0.000 2.698 205 N HA -0.191 4.552 4.740 0.006 0.000 0.258 205 N C -0.710 174.803 175.510 0.005 0.000 0.978 205 N CA 0.725 53.748 53.050 -0.045 0.000 0.777 205 N CB -0.597 37.806 38.487 -0.140 0.000 0.907 205 N HN 0.219 nan 8.380 nan 0.000 0.543 206 V N -0.703 119.262 119.914 0.085 0.000 2.903 206 V HA 0.611 4.734 4.120 0.006 0.000 0.289 206 V C -1.352 174.870 176.094 0.214 0.000 1.355 206 V CA -0.464 61.916 62.300 0.132 0.000 0.953 206 V CB 1.914 33.747 31.823 0.017 0.000 1.102 206 V HN 0.283 nan 8.190 nan 0.000 0.435 207 A N 4.463 127.498 122.820 0.360 0.000 2.341 207 A HA 0.437 4.760 4.320 0.006 0.000 0.326 207 A C 0.784 178.590 177.584 0.370 0.000 1.402 207 A CA 0.245 52.482 52.037 0.334 0.000 0.957 207 A CB -0.223 18.919 19.000 0.237 0.000 1.151 207 A HN 1.226 nan 8.150 nan 0.000 0.533 208 H N 1.961 121.084 119.070 0.089 0.000 2.267 208 H HA -0.180 4.380 4.556 0.007 0.000 0.291 208 H C 0.486 175.938 175.328 0.206 0.000 1.094 208 H CA 2.210 58.292 56.048 0.057 0.000 1.227 208 H CB 0.294 30.076 29.762 0.033 0.000 1.351 208 H HN 0.779 nan 8.280 nan 0.000 0.483 209 Q N -0.844 119.051 119.800 0.159 0.000 2.495 209 Q HA 0.138 4.482 4.340 0.006 0.000 0.283 209 Q C 0.799 176.911 176.000 0.187 0.000 1.097 209 Q CA -0.615 55.238 55.803 0.083 0.000 0.836 209 Q CB 1.480 30.167 28.738 -0.085 0.000 1.426 209 Q HN 0.314 nan 8.270 nan 0.000 0.459 210 E N 0.496 120.791 120.200 0.159 0.000 2.160 210 E HA -0.188 4.166 4.350 0.006 0.000 0.195 210 E C 1.554 178.096 176.600 -0.096 0.000 0.991 210 E CA 0.943 57.364 56.400 0.034 0.000 0.810 210 E CB 0.002 29.739 29.700 0.062 0.000 0.742 210 E HN 0.470 nan 8.360 nan 0.000 0.466 211 I N 1.095 121.634 120.570 -0.052 0.000 2.916 211 I HA -0.179 3.995 4.170 0.006 0.000 0.267 211 I C 0.582 176.670 176.117 -0.049 0.000 1.263 211 I CA 0.955 62.201 61.300 -0.090 0.000 1.471 211 I CB 0.173 38.133 38.000 -0.067 0.000 1.089 211 I HN -0.030 nan 8.210 nan 0.000 0.468 212 D N 1.576 121.966 120.400 -0.017 0.000 2.328 212 D HA 0.126 4.770 4.640 0.006 0.000 0.226 212 D C -0.265 176.001 176.300 -0.056 0.000 1.066 212 D CA 0.386 54.404 54.000 0.030 0.000 0.861 212 D CB 0.363 41.214 40.800 0.085 0.000 0.912 212 D HN 0.225 nan 8.370 nan 0.000 0.521 213 L N -2.725 118.344 121.223 -0.257 0.000 2.545 213 L HA 0.417 4.761 4.340 0.006 0.000 0.258 213 L C 0.609 177.114 176.870 -0.608 0.000 0.942 213 L CA -1.315 53.079 54.840 -0.744 0.000 0.855 213 L CB 1.093 42.375 42.059 -1.295 0.000 1.374 213 L HN -0.437 nan 8.230 nan 0.000 0.411 214 K N 1.420 121.386 120.400 -0.724 0.000 2.026 214 K HA 0.080 4.404 4.320 0.006 0.000 0.208 214 K C 0.231 176.659 176.600 -0.288 0.000 1.048 214 K CA 1.779 57.889 56.287 -0.295 0.000 0.929 214 K CB 0.061 32.428 32.500 -0.222 0.000 0.713 214 K HN 0.771 nan 8.250 nan 0.000 0.439 215 N N 0.863 119.295 118.700 -0.446 0.000 2.976 215 N HA 0.154 4.897 4.740 0.006 0.000 0.255 215 N C -2.345 172.888 175.510 -0.461 0.000 1.312 215 N CA -1.296 51.554 53.050 -0.333 0.000 0.897 215 N CB 1.498 39.858 38.487 -0.212 0.000 1.184 215 N HN 0.169 nan 8.380 nan 0.000 0.497 216 P HA -0.152 nan 4.420 nan 0.000 0.219 216 P C 1.349 178.595 177.300 -0.091 0.000 1.150 216 P CA 0.957 63.751 63.100 -0.511 0.000 0.814 216 P CB 0.869 32.368 31.700 -0.335 0.000 0.787 217 K N 0.517 120.881 120.400 -0.060 0.000 2.026 217 K HA -0.061 4.263 4.320 0.006 0.000 0.208 217 K C 2.173 178.785 176.600 0.020 0.000 1.048 217 K CA 1.785 58.079 56.287 0.011 0.000 0.929 217 K CB -0.911 31.588 32.500 -0.000 0.000 0.713 217 K HN 0.071 nan 8.250 nan 0.000 0.439 218 G N -0.104 108.686 108.800 -0.016 0.000 2.920 218 G HA2 -0.066 3.898 3.960 0.006 0.000 0.208 218 G HA3 -0.066 3.898 3.960 0.006 0.000 0.208 218 G C 0.734 175.664 174.900 0.049 0.000 1.159 218 G CA -0.017 45.092 45.100 0.016 0.000 0.784 218 G HN 0.299 nan 8.290 nan 0.000 0.535 219 N N -0.107 118.620 118.700 0.045 0.000 2.171 219 N HA 0.077 4.821 4.740 0.006 0.000 0.212 219 N C 1.677 177.371 175.510 0.305 0.000 1.184 219 N CA -0.253 52.887 53.050 0.150 0.000 0.888 219 N CB 0.353 38.830 38.487 -0.017 0.000 1.038 219 N HN 0.225 nan 8.380 nan 0.000 0.517 220 R N 0.991 121.666 120.500 0.292 0.000 2.249 220 R HA -0.019 4.325 4.340 0.006 0.000 0.230 220 R C 0.883 177.255 176.300 0.120 0.000 1.121 220 R CA 1.097 57.331 56.100 0.223 0.000 0.997 220 R CB 0.085 30.458 30.300 0.122 0.000 0.867 220 R HN 0.096 nan 8.270 nan 0.000 0.465 221 K N -0.338 120.139 120.400 0.128 0.000 2.414 221 K HA 0.147 4.470 4.320 0.006 0.000 0.204 221 K C -0.364 176.303 176.600 0.112 0.000 1.026 221 K CA -0.222 56.120 56.287 0.091 0.000 1.108 221 K CB 0.602 33.143 32.500 0.067 0.000 0.855 221 K HN 0.045 nan 8.250 nan 0.000 0.517 222 N N 0.990 119.797 118.700 0.178 0.000 2.430 222 N HA 0.260 5.004 4.740 0.006 0.000 0.298 222 N C -0.690 174.934 175.510 0.190 0.000 1.130 222 N CA -0.437 52.725 53.050 0.186 0.000 0.894 222 N CB 1.516 40.160 38.487 0.261 0.000 1.209 222 N HN 0.043 nan 8.380 nan 0.000 0.503 223 A N 0.221 123.094 122.820 0.088 0.000 2.566 223 A HA 0.392 4.716 4.320 0.006 0.000 0.245 223 A C 1.357 178.969 177.584 0.047 0.000 1.056 223 A CA 1.107 53.161 52.037 0.028 0.000 0.757 223 A CB -0.884 18.081 19.000 -0.058 0.000 0.979 223 A HN 0.974 nan 8.150 nan 0.000 0.508 224 G N 0.774 109.641 108.800 0.112 0.000 2.284 224 G HA2 -0.213 3.751 3.960 0.006 0.000 0.216 224 G HA3 -0.213 3.751 3.960 0.006 0.000 0.216 224 G C 0.252 175.470 174.900 0.531 0.000 1.009 224 G CA 0.554 45.787 45.100 0.221 0.000 0.625 224 G HN 1.484 nan 8.290 nan 0.000 0.501 225 F N 3.223 123.358 119.950 0.308 0.000 2.810 225 F HA 0.447 4.978 4.527 0.006 0.000 0.353 225 F C 1.059 176.917 175.800 0.097 0.000 1.227 225 F CA 0.381 58.489 58.000 0.179 0.000 1.210 225 F CB 0.291 39.332 39.000 0.069 0.000 1.039 225 F HN 0.290 nan 8.300 nan 0.000 0.509 226 T N -1.781 112.777 114.554 0.007 0.000 2.882 226 T HA 0.301 4.654 4.350 0.006 0.000 0.287 226 T C -1.715 172.891 174.700 -0.155 0.000 1.014 226 T CA -1.633 60.427 62.100 -0.067 0.000 1.049 226 T CB 1.535 70.405 68.868 0.003 0.000 1.001 226 T HN -0.115 nan 8.240 nan 0.000 0.525 227 P HA -0.100 nan 4.420 nan 0.000 0.216 227 P C 1.265 178.530 177.300 -0.058 0.000 1.153 227 P CA 1.126 64.150 63.100 -0.127 0.000 0.858 227 P CB 0.051 31.701 31.700 -0.083 0.000 0.789 228 E N -0.183 120.000 120.200 -0.029 0.000 2.058 228 E HA -0.199 4.154 4.350 0.006 0.000 0.194 228 E C 1.961 178.574 176.600 0.022 0.000 0.997 228 E CA 1.327 57.728 56.400 0.001 0.000 0.801 228 E CB -0.712 28.992 29.700 0.008 0.000 0.746 228 E HN 0.434 nan 8.360 nan 0.000 0.450 229 E N 0.352 120.566 120.200 0.023 0.000 2.072 229 E HA -0.108 4.245 4.350 0.006 0.000 0.191 229 E C 2.164 178.818 176.600 0.090 0.000 0.985 229 E CA 0.724 57.158 56.400 0.058 0.000 0.801 229 E CB -0.079 29.657 29.700 0.060 0.000 0.750 229 E HN 0.160 nan 8.360 nan 0.000 0.452 230 R N 0.764 121.298 120.500 0.056 0.000 2.081 230 R HA -0.171 4.173 4.340 0.006 0.000 0.235 230 R C 2.312 178.725 176.300 0.189 0.000 1.131 230 R CA 1.369 57.548 56.100 0.132 0.000 0.960 230 R CB -0.225 30.070 30.300 -0.009 0.000 0.856 230 R HN 0.092 nan 8.270 nan 0.000 0.436 231 E N 0.352 120.610 120.200 0.096 0.000 2.077 231 E HA -0.114 4.239 4.350 0.006 0.000 0.193 231 E C 2.027 178.678 176.600 0.085 0.000 0.989 231 E CA 1.563 58.015 56.400 0.087 0.000 0.800 231 E CB -0.486 29.238 29.700 0.040 0.000 0.746 231 E HN 0.361 nan 8.360 nan 0.000 0.452 232 G N -0.313 108.535 108.800 0.079 0.000 2.469 232 G HA2 -0.311 3.653 3.960 0.006 0.000 0.219 232 G HA3 -0.311 3.653 3.960 0.006 0.000 0.219 232 G C 1.555 176.488 174.900 0.055 0.000 1.150 232 G CA 0.870 46.007 45.100 0.062 0.000 0.763 232 G HN 0.389 nan 8.290 nan 0.000 0.561 233 F N 1.533 121.437 119.950 -0.076 0.000 2.163 233 F HA -0.016 4.515 4.527 0.006 0.000 0.297 233 F C 2.971 178.617 175.800 -0.256 0.000 1.094 233 F CA 1.879 59.750 58.000 -0.215 0.000 1.290 233 F CB -0.201 38.610 39.000 -0.315 0.000 1.017 233 F HN 0.095 nan 8.300 nan 0.000 0.483 234 T N 0.168 114.739 114.554 0.028 0.000 2.684 234 T HA -0.262 4.092 4.350 0.006 0.000 0.267 234 T C 1.839 176.515 174.700 -0.041 0.000 1.036 234 T CA 1.897 64.050 62.100 0.087 0.000 1.148 234 T CB -0.341 68.680 68.868 0.255 0.000 0.863 234 T HN 0.387 nan 8.240 nan 0.000 0.436 235 Q N 0.045 119.824 119.800 -0.034 0.000 2.124 235 Q HA -0.069 4.275 4.340 0.006 0.000 0.202 235 Q C 2.359 178.302 176.000 -0.096 0.000 0.977 235 Q CA 1.038 56.813 55.803 -0.048 0.000 0.850 235 Q CB -0.346 28.374 28.738 -0.030 0.000 0.901 235 Q HN 0.339 nan 8.270 nan 0.000 0.429 236 L N 0.687 121.796 121.223 -0.190 0.000 2.017 236 L HA -0.181 4.163 4.340 0.006 0.000 0.208 236 L C 1.908 178.690 176.870 -0.147 0.000 1.073 236 L CA 1.676 56.371 54.840 -0.242 0.000 0.745 236 L CB -0.498 41.285 42.059 -0.459 0.000 0.894 236 L HN 0.199 nan 8.230 nan 0.000 0.432 237 L N -0.590 120.460 121.223 -0.287 0.000 2.046 237 L HA -0.193 4.151 4.340 0.006 0.000 0.208 237 L C 2.307 179.159 176.870 -0.030 0.000 1.077 237 L CA 1.479 56.230 54.840 -0.149 0.000 0.747 237 L CB -0.737 41.199 42.059 -0.205 0.000 0.896 237 L HN 0.386 nan 8.230 nan 0.000 0.432 238 E N 0.180 120.358 120.200 -0.037 0.000 2.516 238 E HA -0.060 4.294 4.350 0.006 0.000 0.199 238 E C 1.704 178.287 176.600 -0.028 0.000 1.069 238 E CA 0.547 56.934 56.400 -0.022 0.000 0.876 238 E CB 0.071 29.764 29.700 -0.012 0.000 0.843 238 E HN 0.438 nan 8.360 nan 0.000 0.530 239 A N 0.504 123.326 122.820 0.003 0.000 2.275 239 A HA 0.325 4.648 4.320 0.006 0.000 0.212 239 A C 1.475 178.973 177.584 -0.143 0.000 1.201 239 A CA 0.614 52.651 52.037 0.000 0.000 0.843 239 A CB 0.122 19.187 19.000 0.109 0.000 0.873 239 A HN 0.280 nan 8.150 nan 0.000 0.492 240 G N -1.867 106.819 108.800 -0.190 0.000 2.145 240 G HA2 -0.113 3.851 3.960 0.006 0.000 0.145 240 G HA3 -0.113 3.851 3.960 0.006 0.000 0.145 240 G C -0.271 174.264 174.900 -0.610 0.000 1.017 240 G CA -0.289 44.569 45.100 -0.404 0.000 0.682 240 G HN 0.273 nan 8.290 nan 0.000 0.504 241 F N 0.279 120.163 119.950 -0.110 0.000 2.579 241 F HA 0.798 5.328 4.527 0.006 0.000 0.324 241 F C 0.493 176.241 175.800 -0.087 0.000 1.058 241 F CA -0.767 57.169 58.000 -0.106 0.000 0.944 241 F CB 2.409 41.313 39.000 -0.159 0.000 1.245 241 F HN -0.039 nan 8.300 nan 0.000 0.477 242 T N 0.346 114.999 114.554 0.164 0.000 2.861 242 T HA 0.153 4.507 4.350 0.006 0.000 0.287 242 T C -1.286 173.521 174.700 0.179 0.000 1.003 242 T CA -0.661 61.513 62.100 0.124 0.000 0.977 242 T CB 1.407 70.330 68.868 0.092 0.000 0.996 242 T HN 0.434 nan 8.240 nan 0.000 0.448 243 D N 2.403 122.935 120.400 0.220 0.000 2.383 243 D HA 0.081 4.725 4.640 0.006 0.000 0.245 243 D C 1.594 178.103 176.300 0.349 0.000 1.263 243 D CA -0.059 54.162 54.000 0.369 0.000 0.936 243 D CB 0.622 41.720 40.800 0.496 0.000 1.053 243 D HN 0.538 nan 8.370 nan 0.000 0.507 244 S N 3.766 119.678 115.700 0.352 0.000 2.378 244 S HA -0.307 4.167 4.470 0.006 0.000 0.229 244 S C 1.986 176.775 174.600 0.315 0.000 1.052 244 S CA 0.900 59.278 58.200 0.296 0.000 1.084 244 S CB -0.870 62.524 63.200 0.325 0.000 0.950 244 S HN 0.572 nan 8.310 nan 0.000 0.440 245 F N 2.730 122.868 119.950 0.313 0.000 2.134 245 F HA 0.052 4.583 4.527 0.006 0.000 0.299 245 F C 2.679 178.668 175.800 0.314 0.000 1.097 245 F CA 1.635 59.843 58.000 0.346 0.000 1.264 245 F CB -0.265 38.913 39.000 0.295 0.000 1.001 245 F HN 0.124 nan 8.300 nan 0.000 0.479 246 R N 0.878 121.588 120.500 0.350 0.000 2.148 246 R HA -0.128 4.216 4.340 0.006 0.000 0.223 246 R C 2.008 178.346 176.300 0.063 0.000 1.088 246 R CA 1.538 57.763 56.100 0.208 0.000 0.985 246 R CB -0.661 29.845 30.300 0.344 0.000 0.880 246 R HN 0.420 nan 8.270 nan 0.000 0.451 247 E N -0.309 119.929 120.200 0.064 0.000 2.107 247 E HA -0.064 4.290 4.350 0.006 0.000 0.191 247 E C 1.555 178.070 176.600 -0.143 0.000 0.982 247 E CA 1.214 57.610 56.400 -0.006 0.000 0.809 247 E CB -0.098 29.619 29.700 0.028 0.000 0.756 247 E HN 0.409 nan 8.360 nan 0.000 0.459 248 L N -0.950 120.102 121.223 -0.285 0.000 2.249 248 L HA 0.060 4.404 4.340 0.006 0.000 0.207 248 L C 0.231 176.534 176.870 -0.944 0.000 1.090 248 L CA 0.401 54.849 54.840 -0.653 0.000 0.802 248 L CB 0.178 41.714 42.059 -0.872 0.000 0.947 248 L HN 0.125 nan 8.230 nan 0.000 0.453 249 Y N -0.982 119.124 120.300 -0.324 0.000 2.584 249 Y HA 0.265 4.819 4.550 0.006 0.000 0.358 249 Y C -1.707 174.056 175.900 -0.229 0.000 1.028 249 Y CA -1.937 55.964 58.100 -0.331 0.000 1.148 249 Y CB 0.073 38.181 38.460 -0.585 0.000 1.126 249 Y HN -0.090 nan 8.280 nan 0.000 0.658 250 P HA -0.137 nan 4.420 nan 0.000 0.222 250 P C 0.169 177.486 177.300 0.029 0.000 1.147 250 P CA 1.583 64.691 63.100 0.012 0.000 0.790 250 P CB 0.617 32.317 31.700 0.000 0.000 0.780 251 D N -1.560 118.860 120.400 0.033 0.000 2.433 251 D HA 0.034 4.678 4.640 0.006 0.000 0.211 251 D C 0.661 176.983 176.300 0.036 0.000 1.114 251 D CA 0.156 54.175 54.000 0.031 0.000 0.837 251 D CB 0.049 40.869 40.800 0.034 0.000 0.984 251 D HN 0.136 nan 8.370 nan 0.000 0.505 252 Q N 1.739 121.576 119.800 0.061 0.000 2.286 252 Q HA 0.376 4.720 4.340 0.006 0.000 0.265 252 Q C -0.600 175.390 176.000 -0.017 0.000 1.080 252 Q CA -0.181 55.666 55.803 0.073 0.000 0.906 252 Q CB 0.573 29.378 28.738 0.111 0.000 1.227 252 Q HN 0.112 nan 8.270 nan 0.000 0.409 253 A N 3.672 126.417 122.820 -0.125 0.000 2.247 253 A HA 0.551 4.874 4.320 0.006 0.000 0.313 253 A C -0.708 176.577 177.584 -0.498 0.000 1.109 253 A CA -0.225 51.547 52.037 -0.441 0.000 0.890 253 A CB 0.192 18.713 19.000 -0.798 0.000 1.239 253 A HN 0.971 nan 8.150 nan 0.000 0.506 254 Y N -3.238 116.832 120.300 -0.383 0.000 4.753 254 Y HA -0.241 4.313 4.550 0.006 0.000 0.232 254 Y C 0.827 175.942 175.900 -1.309 0.000 1.029 254 Y CA 0.529 58.186 58.100 -0.738 0.000 1.996 254 Y CB -1.990 36.347 38.460 -0.205 0.000 1.602 254 Y HN 0.952 nan 8.280 nan 0.000 0.621 255 A N 0.549 122.629 122.820 -1.233 0.000 2.366 255 A HA 0.674 4.998 4.320 0.006 0.000 0.322 255 A C -0.536 176.448 177.584 -1.000 0.000 1.397 255 A CA -0.236 50.979 52.037 -1.370 0.000 0.984 255 A CB -0.119 18.149 19.000 -1.221 0.000 1.149 255 A HN 0.358 nan 8.150 nan 0.000 0.540 256 Y N 0.360 120.424 120.300 -0.393 0.000 2.549 256 Y HA 0.520 5.074 4.550 0.006 0.000 0.339 256 Y C 1.458 176.968 175.900 -0.650 0.000 1.053 256 Y CA -0.414 57.377 58.100 -0.515 0.000 1.105 256 Y CB 2.427 40.525 38.460 -0.604 0.000 1.258 256 Y HN 0.608 nan 8.280 nan 0.000 0.478 257 T N -2.486 111.734 114.554 -0.556 0.000 3.043 257 T HA 0.251 4.605 4.350 0.006 0.000 0.272 257 T C -0.653 173.665 174.700 -0.637 0.000 0.990 257 T CA -0.052 61.756 62.100 -0.486 0.000 0.897 257 T CB -0.074 68.648 68.868 -0.244 0.000 1.111 257 T HN 0.406 nan 8.240 nan 0.000 0.529 258 F N 0.960 120.200 119.950 -1.183 0.000 2.591 258 F HA 0.672 5.203 4.527 0.007 0.000 0.309 258 F C -2.391 172.778 175.800 -1.051 0.000 1.098 258 F CA -1.621 55.757 58.000 -1.038 0.000 0.937 258 F CB 1.609 40.029 39.000 -0.966 0.000 1.250 258 F HN 0.081 nan 8.300 nan 0.000 0.447 259 W N 4.689 125.034 121.300 -1.593 0.000 3.211 259 W HA 0.223 4.886 4.660 0.006 0.000 0.335 259 W C -0.536 175.117 176.519 -1.443 0.000 1.113 259 W CA -0.966 55.673 57.345 -1.177 0.000 1.235 259 W CB 1.674 30.827 29.460 -0.512 0.000 1.365 259 W HN 0.646 nan 8.180 nan 0.000 0.476 260 T N 1.575 115.628 114.554 -0.834 0.000 2.934 260 T HA -0.028 4.325 4.350 0.006 0.000 0.306 260 T C 0.982 175.598 174.700 -0.139 0.000 1.042 260 T CA 0.837 62.728 62.100 -0.347 0.000 1.145 260 T CB 0.448 69.313 68.868 -0.006 0.000 0.982 260 T HN 0.351 nan 8.240 nan 0.000 0.544 261 Y N 2.685 122.961 120.300 -0.040 0.000 2.333 261 Y HA -0.032 4.521 4.550 0.006 0.000 0.290 261 Y C 1.741 177.639 175.900 -0.005 0.000 1.144 261 Y CA 0.012 58.106 58.100 -0.010 0.000 1.228 261 Y CB 0.099 38.573 38.460 0.024 0.000 0.985 261 Y HN 0.442 nan 8.280 nan 0.000 0.542 262 M N 0.510 120.209 119.600 0.165 0.000 2.248 262 M HA -0.054 4.430 4.480 0.006 0.000 0.337 262 M C 0.573 176.914 176.300 0.068 0.000 1.121 262 M CA 0.228 55.589 55.300 0.102 0.000 1.155 262 M CB 0.354 33.009 32.600 0.090 0.000 1.514 262 M HN 0.322 nan 8.290 nan 0.000 0.452 263 M N 1.787 121.417 119.600 0.051 0.000 2.302 263 M HA -0.250 4.234 4.480 0.006 0.000 0.200 263 M C 0.090 176.405 176.300 0.025 0.000 0.366 263 M CA 0.403 55.723 55.300 0.034 0.000 0.440 263 M CB -2.823 29.798 32.600 0.035 0.000 1.475 263 M HN 0.844 nan 8.290 nan 0.000 0.905 264 N N -2.239 116.474 118.700 0.023 0.000 2.686 264 N HA -0.257 4.487 4.740 0.006 0.000 0.249 264 N C 1.191 176.698 175.510 -0.005 0.000 1.082 264 N CA 1.049 54.100 53.050 0.003 0.000 0.725 264 N CB -0.981 37.502 38.487 -0.008 0.000 1.009 264 N HN 0.816 nan 8.380 nan 0.000 0.545 265 A N 0.763 123.592 122.820 0.015 0.000 1.892 265 A HA -0.214 4.110 4.320 0.006 0.000 0.218 265 A C 2.237 179.829 177.584 0.014 0.000 1.188 265 A CA 1.859 53.919 52.037 0.039 0.000 0.631 265 A CB -0.377 18.657 19.000 0.058 0.000 0.822 265 A HN 0.445 nan 8.150 nan 0.000 0.447 266 R N 0.142 120.572 120.500 -0.116 0.000 2.081 266 R HA -0.136 4.207 4.340 0.006 0.000 0.235 266 R C 2.452 178.535 176.300 -0.362 0.000 1.131 266 R CA 1.876 57.675 56.100 -0.502 0.000 0.960 266 R CB -0.337 29.523 30.300 -0.734 0.000 0.856 266 R HN 0.697 nan 8.270 nan 0.000 0.436 267 S N 0.055 115.636 115.700 -0.197 0.000 2.469 267 S HA -0.082 4.392 4.470 0.006 0.000 0.238 267 S C 1.350 175.901 174.600 -0.081 0.000 0.998 267 S CA 0.958 59.076 58.200 -0.137 0.000 0.957 267 S CB 0.018 63.165 63.200 -0.087 0.000 0.764 267 S HN 0.340 nan 8.310 nan 0.000 0.514 268 K N 0.741 121.114 120.400 -0.045 0.000 2.358 268 K HA 0.230 4.554 4.320 0.006 0.000 0.197 268 K C 0.268 176.910 176.600 0.070 0.000 1.025 268 K CA 0.197 56.487 56.287 0.006 0.000 1.104 268 K CB -0.001 32.511 32.500 0.019 0.000 0.855 268 K HN 0.347 nan 8.250 nan 0.000 0.531 269 N N 1.100 119.854 118.700 0.089 0.000 2.740 269 N HA -0.157 4.586 4.740 0.006 0.000 0.248 269 N C -1.289 174.500 175.510 0.466 0.000 1.062 269 N CA 0.307 53.557 53.050 0.333 0.000 0.704 269 N CB -1.282 37.385 38.487 0.299 0.000 0.968 269 N HN -0.075 nan 8.380 nan 0.000 0.547 270 V N 0.554 120.669 119.914 0.335 0.000 2.258 270 V HA 0.711 4.834 4.120 0.006 0.000 0.258 270 V C 1.334 177.484 176.094 0.093 0.000 1.121 270 V CA 0.366 62.764 62.300 0.163 0.000 0.942 270 V CB 0.502 32.379 31.823 0.090 0.000 1.170 270 V HN 0.503 nan 8.190 nan 0.000 0.487 271 G N 2.668 111.292 108.800 -0.294 0.000 3.135 271 G HA2 0.715 4.678 3.960 0.006 0.000 0.278 271 G HA3 0.715 4.678 3.960 0.006 0.000 0.278 271 G C -2.127 172.219 174.900 -0.924 0.000 1.302 271 G CA -0.602 44.153 45.100 -0.576 0.000 0.880 271 G HN 0.374 nan 8.290 nan 0.000 0.574 272 W N -0.892 119.900 121.300 -0.847 0.000 3.031 272 W HA 0.719 5.383 4.660 0.007 0.000 0.337 272 W C -0.051 176.272 176.519 -0.327 0.000 1.187 272 W CA -1.131 55.905 57.345 -0.516 0.000 1.166 272 W CB 1.696 31.031 29.460 -0.209 0.000 1.437 272 W HN 0.417 nan 8.180 nan 0.000 0.551 273 R N 2.455 122.984 120.500 0.049 0.000 2.247 273 R HA 0.451 4.794 4.340 0.006 0.000 0.329 273 R C -0.114 176.062 176.300 -0.205 0.000 1.014 273 R CA -0.107 55.899 56.100 -0.157 0.000 0.907 273 R CB 0.053 30.226 30.300 -0.211 0.000 1.146 273 R HN 0.755 nan 8.270 nan 0.000 0.499 274 L N 1.919 123.038 121.223 -0.174 0.000 2.701 274 L HA 0.295 4.639 4.340 0.006 0.000 0.238 274 L C -0.188 176.676 176.870 -0.010 0.000 1.106 274 L CA 0.055 54.882 54.840 -0.021 0.000 0.898 274 L CB 0.513 42.566 42.059 -0.010 0.000 1.188 274 L HN 0.444 nan 8.230 nan 0.000 0.508 275 D N -0.021 120.243 120.400 -0.227 0.000 2.303 275 D HA 0.448 5.092 4.640 0.006 0.000 0.236 275 D C -1.133 174.986 176.300 -0.302 0.000 1.068 275 D CA -0.080 53.844 54.000 -0.127 0.000 0.830 275 D CB 1.845 42.596 40.800 -0.081 0.000 1.109 275 D HN -0.134 nan 8.370 nan 0.000 0.496 276 Y N 0.258 120.520 120.300 -0.064 0.000 2.633 276 Y HA 0.511 5.065 4.550 0.006 0.000 0.339 276 Y C -0.483 175.354 175.900 -0.105 0.000 1.045 276 Y CA -1.271 56.843 58.100 0.023 0.000 1.098 276 Y CB 1.552 40.128 38.460 0.194 0.000 1.296 276 Y HN 0.223 nan 8.280 nan 0.000 0.494 277 F N 1.009 121.194 119.950 0.391 0.000 2.610 277 F HA 0.527 5.058 4.527 0.006 0.000 0.355 277 F C -0.942 175.026 175.800 0.279 0.000 1.140 277 F CA -0.849 57.319 58.000 0.279 0.000 1.037 277 F CB 1.264 40.405 39.000 0.235 0.000 1.287 277 F HN 0.048 nan 8.300 nan 0.000 0.457 278 V N 5.510 125.649 119.914 0.376 0.000 2.394 278 V HA 0.436 4.559 4.120 0.006 0.000 0.282 278 V C -0.040 176.198 176.094 0.241 0.000 1.031 278 V CA -0.573 61.877 62.300 0.249 0.000 0.881 278 V CB 1.554 33.416 31.823 0.065 0.000 0.982 278 V HN 0.491 nan 8.190 nan 0.000 0.451 279 L N 4.029 125.399 121.223 0.245 0.000 2.346 279 L HA 0.603 4.947 4.340 0.006 0.000 0.274 279 L C 0.503 177.530 176.870 0.262 0.000 1.007 279 L CA -0.548 54.430 54.840 0.230 0.000 0.818 279 L CB 2.293 44.433 42.059 0.135 0.000 1.284 279 L HN 0.721 nan 8.230 nan 0.000 0.424 280 S N -0.359 115.489 115.700 0.247 0.000 2.585 280 S HA 0.070 4.544 4.470 0.006 0.000 0.273 280 S C 1.259 175.825 174.600 -0.056 0.000 1.339 280 S CA -0.165 58.035 58.200 0.000 0.000 1.028 280 S CB 1.441 64.626 63.200 -0.024 0.000 0.906 280 S HN 0.801 nan 8.310 nan 0.000 0.528 281 S N 2.575 118.184 115.700 -0.151 0.000 2.378 281 S HA -0.279 4.195 4.470 0.006 0.000 0.229 281 S C 2.010 176.573 174.600 -0.062 0.000 1.052 281 S CA 1.240 59.382 58.200 -0.097 0.000 1.084 281 S CB -1.550 61.576 63.200 -0.124 0.000 0.950 281 S HN 1.321 nan 8.310 nan 0.000 0.440 282 A N 1.187 123.970 122.820 -0.063 0.000 2.186 282 A HA 0.165 4.489 4.320 0.006 0.000 0.219 282 A C 2.156 179.718 177.584 -0.036 0.000 1.159 282 A CA 1.325 53.337 52.037 -0.041 0.000 0.680 282 A CB -0.733 18.250 19.000 -0.029 0.000 0.787 282 A HN 0.631 nan 8.150 nan 0.000 0.467 283 L N -1.184 120.018 121.223 -0.034 0.000 2.554 283 L HA 0.126 4.470 4.340 0.006 0.000 0.225 283 L C 1.973 178.812 176.870 -0.051 0.000 1.104 283 L CA -0.090 54.715 54.840 -0.058 0.000 0.866 283 L CB -0.201 41.816 42.059 -0.070 0.000 1.047 283 L HN 0.325 nan 8.230 nan 0.000 0.468 284 L N 0.608 121.812 121.223 -0.032 0.000 2.079 284 L HA -0.161 4.183 4.340 0.006 0.000 0.210 284 L C -0.197 176.652 176.870 -0.035 0.000 1.081 284 L CA 1.528 56.353 54.840 -0.026 0.000 0.752 284 L CB -1.628 40.419 42.059 -0.021 0.000 0.896 284 L HN 0.239 nan 8.230 nan 0.000 0.433 285 P HA -0.143 nan 4.420 nan 0.000 0.218 285 P C 1.312 178.587 177.300 -0.041 0.000 1.148 285 P CA 1.599 64.677 63.100 -0.037 0.000 0.822 285 P CB -0.112 31.567 31.700 -0.035 0.000 0.784 286 G N -1.358 107.410 108.800 -0.053 0.000 3.042 286 G HA2 0.048 4.012 3.960 0.006 0.000 0.212 286 G HA3 0.048 4.012 3.960 0.006 0.000 0.212 286 G C 0.212 175.078 174.900 -0.057 0.000 1.166 286 G CA -0.124 44.938 45.100 -0.062 0.000 0.767 286 G HN 0.192 nan 8.290 nan 0.000 0.546 287 L N 1.126 122.321 121.223 -0.046 0.000 2.418 287 L HA 0.347 4.690 4.340 0.006 0.000 0.274 287 L C 0.942 177.803 176.870 -0.015 0.000 1.135 287 L CA -0.203 54.620 54.840 -0.029 0.000 0.870 287 L CB 0.782 42.831 42.059 -0.017 0.000 1.154 287 L HN 0.044 nan 8.230 nan 0.000 0.462 288 C N 2.754 122.063 119.300 0.015 0.000 2.519 288 C HA 0.417 4.881 4.460 0.006 0.000 0.297 288 C C 0.486 175.487 174.990 0.018 0.000 1.414 288 C CA -0.118 58.909 59.018 0.015 0.000 1.893 288 C CB -0.214 27.555 27.740 0.049 0.000 2.134 288 C HN 0.921 nan 8.230 nan 0.000 0.580 289 D N -1.127 119.334 120.400 0.101 0.000 2.622 289 D HA 0.357 5.001 4.640 0.006 0.000 0.255 289 D C -1.563 174.899 176.300 0.270 0.000 1.246 289 D CA 0.120 54.211 54.000 0.152 0.000 0.795 289 D CB 1.975 42.813 40.800 0.064 0.000 1.369 289 D HN 0.058 nan 8.370 nan 0.000 0.425 290 S N 1.364 117.288 115.700 0.373 0.000 2.746 290 S HA 0.423 4.896 4.470 0.006 0.000 0.273 290 S C -1.042 173.914 174.600 0.594 0.000 1.172 290 S CA -0.760 57.709 58.200 0.450 0.000 1.116 290 S CB 0.247 63.745 63.200 0.498 0.000 1.057 290 S HN 0.229 nan 8.310 nan 0.000 0.483 291 K N 3.444 124.138 120.400 0.490 0.000 2.123 291 K HA 0.558 4.882 4.320 0.006 0.000 0.248 291 K C -0.579 176.211 176.600 0.316 0.000 0.969 291 K CA -0.688 55.850 56.287 0.419 0.000 0.882 291 K CB 1.516 34.249 32.500 0.388 0.000 1.080 291 K HN 0.598 nan 8.250 nan 0.000 0.441 292 I N 3.188 123.897 120.570 0.232 0.000 2.420 292 I HA 0.196 4.370 4.170 0.006 0.000 0.282 292 I C 0.146 176.351 176.117 0.147 0.000 1.019 292 I CA -0.805 60.563 61.300 0.114 0.000 1.130 292 I CB 1.097 39.089 38.000 -0.012 0.000 1.262 292 I HN 0.148 nan 8.210 nan 0.000 0.454 293 R N 4.938 125.486 120.500 0.080 0.000 3.710 293 R HA 0.071 4.415 4.340 0.006 0.000 0.201 293 R C 0.923 177.208 176.300 -0.025 0.000 1.641 293 R CA -0.202 55.925 56.100 0.046 0.000 1.390 293 R CB -0.855 29.456 30.300 0.018 0.000 1.341 293 R HN 0.626 nan 8.270 nan 0.000 0.728 294 N N -0.630 118.131 118.700 0.100 0.000 2.575 294 N HA -0.083 4.661 4.740 0.006 0.000 0.192 294 N C 0.418 175.909 175.510 -0.032 0.000 1.200 294 N CA 0.584 53.724 53.050 0.150 0.000 0.897 294 N CB 0.202 38.887 38.487 0.329 0.000 0.990 294 N HN 0.017 nan 8.380 nan 0.000 0.449 295 T N -0.558 113.974 114.554 -0.036 0.000 3.037 295 T HA 0.321 4.675 4.350 0.006 0.000 0.252 295 T C 0.582 175.244 174.700 -0.064 0.000 1.073 295 T CA 0.148 62.224 62.100 -0.040 0.000 1.091 295 T CB -0.027 68.856 68.868 0.026 0.000 0.935 295 T HN 0.495 nan 8.240 nan 0.000 0.488 296 A N 2.986 125.690 122.820 -0.193 0.000 2.404 296 A HA 0.584 4.908 4.320 0.006 0.000 0.273 296 A C 0.403 177.922 177.584 -0.109 0.000 1.144 296 A CA -0.243 51.583 52.037 -0.353 0.000 0.806 296 A CB 0.015 18.220 19.000 -1.324 0.000 1.080 296 A HN 0.194 nan 8.150 nan 0.000 0.509 297 M N 1.207 120.854 119.600 0.078 0.000 2.531 297 M HA 0.655 5.139 4.480 0.006 0.000 0.262 297 M C 1.290 177.818 176.300 0.380 0.000 1.168 297 M CA 0.287 55.699 55.300 0.187 0.000 0.926 297 M CB 0.208 32.877 32.600 0.114 0.000 1.445 297 M HN 1.412 nan 8.290 nan 0.000 0.531 298 G N -0.222 108.775 108.800 0.329 0.000 2.205 298 G HA2 -0.124 3.840 3.960 0.006 0.000 0.180 298 G HA3 -0.124 3.840 3.960 0.006 0.000 0.180 298 G C 0.104 175.233 174.900 0.381 0.000 1.004 298 G CA 0.342 45.643 45.100 0.335 0.000 0.670 298 G HN 0.969 nan 8.290 nan 0.000 0.496 299 S N -0.784 115.156 115.700 0.400 0.000 2.661 299 S HA 0.512 4.985 4.470 0.006 0.000 0.268 299 S C -0.057 174.660 174.600 0.195 0.000 1.162 299 S CA 0.800 59.202 58.200 0.337 0.000 0.817 299 S CB 0.982 64.294 63.200 0.187 0.000 1.141 299 S HN 0.418 nan 8.310 nan 0.000 0.477 300 D N -0.027 120.318 120.400 -0.092 0.000 2.339 300 D HA 0.170 4.813 4.640 0.006 0.000 0.217 300 D C 0.324 176.633 176.300 0.015 0.000 1.050 300 D CA 0.495 54.233 54.000 -0.436 0.000 0.856 300 D CB -0.344 39.878 40.800 -0.964 0.000 0.922 300 D HN 0.512 nan 8.370 nan 0.000 0.518 301 H N -0.400 118.806 119.070 0.227 0.000 2.621 301 H HA 0.461 5.021 4.556 0.007 0.000 0.360 301 H C 0.029 175.626 175.328 0.448 0.000 1.163 301 H CA -0.992 55.238 56.048 0.304 0.000 1.194 301 H CB 2.247 32.151 29.762 0.237 0.000 1.649 301 H HN 0.189 nan 8.280 nan 0.000 0.532 302 C N 1.630 121.176 119.300 0.409 0.000 2.486 302 C HA 0.638 5.102 4.460 0.006 0.000 0.348 302 C C -2.462 172.263 174.990 -0.442 0.000 1.203 302 C CA -2.286 56.770 59.018 0.063 0.000 1.911 302 C CB 2.134 29.980 27.740 0.177 0.000 2.340 302 C HN 0.524 nan 8.230 nan 0.000 0.511 303 P HA 0.474 nan 4.420 nan 0.000 0.276 303 P C -0.875 176.225 177.300 -0.332 0.000 1.244 303 P CA -0.053 62.440 63.100 -1.011 0.000 0.801 303 P CB 0.917 31.635 31.700 -1.636 0.000 1.006 304 I N -2.491 118.040 120.570 -0.066 0.000 2.545 304 I HA 0.609 4.783 4.170 0.006 0.000 0.292 304 I C -0.840 175.561 176.117 0.473 0.000 1.040 304 I CA -0.655 60.747 61.300 0.169 0.000 1.068 304 I CB 2.353 40.418 38.000 0.108 0.000 1.251 304 I HN 0.041 nan 8.210 nan 0.000 0.424 305 T N 6.421 121.269 114.554 0.490 0.000 2.824 305 T HA 0.553 4.907 4.350 0.006 0.000 0.282 305 T C -0.788 173.968 174.700 0.092 0.000 0.993 305 T CA -0.389 61.915 62.100 0.341 0.000 0.967 305 T CB 1.798 70.798 68.868 0.219 0.000 0.960 305 T HN 0.524 nan 8.240 nan 0.000 0.441 306 L N 3.679 124.611 121.223 -0.485 0.000 2.295 306 L HA 0.718 5.062 4.340 0.006 0.000 0.285 306 L C -1.622 175.008 176.870 -0.400 0.000 1.035 306 L CA -0.442 53.996 54.840 -0.670 0.000 0.806 306 L CB 0.437 41.557 42.059 -1.564 0.000 1.214 306 L HN 0.531 nan 8.230 nan 0.000 0.426 307 F N 5.812 125.662 119.950 -0.166 0.000 2.402 307 F HA 0.592 5.123 4.527 0.007 0.000 0.355 307 F C -0.301 175.431 175.800 -0.113 0.000 1.123 307 F CA -0.332 57.611 58.000 -0.096 0.000 1.021 307 F CB 1.269 40.249 39.000 -0.033 0.000 1.160 307 F HN 0.262 nan 8.300 nan 0.000 0.451 308 L N 2.496 123.723 121.223 0.006 0.000 2.309 308 L HA 0.869 5.213 4.340 0.006 0.000 0.261 308 L C -0.540 176.310 176.870 -0.033 0.000 1.021 308 L CA -1.347 53.460 54.840 -0.055 0.000 0.823 308 L CB 2.194 44.148 42.059 -0.176 0.000 1.366 308 L HN 0.587 nan 8.230 nan 0.000 0.423 309 A N 1.826 124.614 122.820 -0.053 0.000 2.293 309 A HA 0.711 5.035 4.320 0.006 0.000 0.312 309 A C -0.586 176.957 177.584 -0.068 0.000 1.309 309 A CA -0.464 51.551 52.037 -0.037 0.000 0.839 309 A CB 0.829 19.816 19.000 -0.023 0.000 1.155 309 A HN 0.479 nan 8.150 nan 0.000 0.501 310 V N 0.000 119.877 119.914 -0.061 0.000 2.409 310 V HA 0.000 4.124 4.120 0.006 0.000 0.244 310 V CA 0.000 62.265 62.300 -0.059 0.000 1.235 310 V CB 0.000 31.770 31.823 -0.089 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556