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 3gyo_1_A DATA FIRST_RESID 6 DATA SEQUENCE DEISETNTIF KLEGVSVLSP LRKKLDLVFY LSNVDGSPVI TLLKGNDREL DATA SEQUENCE SIYQLNKNIK XASFLPVPEK PNLIYLFXTY TSCXXXXXSE PVVXTLNKEN DATA SEQUENCE TLNQFKNLGL LDSNVTDFEK CVEYIRKQAI LTGFKISNPF VNXXXXXXXX DATA SEQUENCE XXXNSFHLQC HRGTKEGTLY FLPDHIIFGF KKPILLFDAS DIESITYSSI DATA SEQUENCE TRLTFNASLV TKDGEKYEFS XTDQTEYAKI DDYVKRKQXK 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.311 176.300 0.018 0.000 2.045 6 D CA 0.000 54.049 54.000 0.082 0.000 0.868 6 D CB 0.000 40.916 40.800 0.193 0.000 0.688 7 E N 2.968 123.165 120.200 -0.005 0.000 2.210 7 E HA 0.439 4.788 4.350 -0.000 0.000 0.266 7 E C -0.922 175.581 176.600 -0.162 0.000 0.883 7 E CA -0.568 55.790 56.400 -0.070 0.000 0.761 7 E CB 1.402 31.082 29.700 -0.034 0.000 1.156 7 E HN 0.434 nan 8.360 nan 0.000 0.412 8 I N 3.600 124.006 120.570 -0.274 0.000 2.331 8 I HA 0.161 4.331 4.170 -0.000 0.000 0.292 8 I C 0.248 176.252 176.117 -0.187 0.000 0.998 8 I CA -0.093 60.965 61.300 -0.404 0.000 1.267 8 I CB 1.339 39.003 38.000 -0.561 0.000 1.386 8 I HN 0.502 nan 8.210 nan 0.000 0.476 9 S N 4.114 119.745 115.700 -0.115 0.000 2.704 9 S HA 0.412 4.882 4.470 -0.000 0.000 0.296 9 S C 0.524 175.112 174.600 -0.020 0.000 1.138 9 S CA -0.844 57.325 58.200 -0.052 0.000 0.875 9 S CB 1.780 64.966 63.200 -0.024 0.000 1.151 9 S HN 0.509 nan 8.310 nan 0.000 0.500 10 E N 0.987 121.184 120.200 -0.007 0.000 2.204 10 E HA -0.065 4.285 4.350 -0.000 0.000 0.195 10 E C 1.409 178.025 176.600 0.026 0.000 0.990 10 E CA 1.661 58.067 56.400 0.011 0.000 0.821 10 E CB -0.702 29.003 29.700 0.009 0.000 0.750 10 E HN 0.805 nan 8.360 nan 0.000 0.477 11 T N 0.636 115.205 114.554 0.025 0.000 3.067 11 T HA -0.030 4.320 4.350 -0.000 0.000 0.257 11 T C 1.416 176.150 174.700 0.057 0.000 1.105 11 T CA 0.961 63.083 62.100 0.036 0.000 1.104 11 T CB -0.215 68.670 68.868 0.028 0.000 0.925 11 T HN 0.426 nan 8.240 nan 0.000 0.498 12 N N 0.997 119.739 118.700 0.069 0.000 2.171 12 N HA -0.002 4.738 4.740 -0.000 0.000 0.212 12 N C 0.519 176.136 175.510 0.178 0.000 1.184 12 N CA -0.225 52.898 53.050 0.122 0.000 0.888 12 N CB 0.378 38.953 38.487 0.148 0.000 1.038 12 N HN 0.226 nan 8.380 nan 0.000 0.517 13 T N -0.762 113.872 114.554 0.134 0.000 2.832 13 T HA 0.308 4.658 4.350 -0.000 0.000 0.296 13 T C 1.189 175.998 174.700 0.182 0.000 0.968 13 T CA -0.657 61.548 62.100 0.175 0.000 1.107 13 T CB 1.052 69.978 68.868 0.096 0.000 0.916 13 T HN 0.112 nan 8.240 nan 0.000 0.517 14 I N 2.626 123.342 120.570 0.245 0.000 2.277 14 I HA 0.226 4.396 4.170 -0.000 0.000 0.243 14 I C 0.546 176.868 176.117 0.341 0.000 1.094 14 I CA 0.776 62.237 61.300 0.267 0.000 1.393 14 I CB 0.011 38.208 38.000 0.328 0.000 1.078 14 I HN 0.830 nan 8.210 nan 0.000 0.417 15 F N -0.331 119.701 119.950 0.136 0.000 2.703 15 F HA 0.528 5.055 4.527 -0.000 0.000 0.308 15 F C -1.231 174.648 175.800 0.130 0.000 1.126 15 F CA -1.227 56.815 58.000 0.070 0.000 0.959 15 F CB 1.066 40.072 39.000 0.009 0.000 1.297 15 F HN -0.353 nan 8.300 nan 0.000 0.441 16 K N 4.758 125.128 120.400 -0.049 0.000 2.471 16 K HA 0.591 4.911 4.320 -0.000 0.000 0.252 16 K C -2.327 174.335 176.600 0.103 0.000 0.938 16 K CA -0.728 55.489 56.287 -0.117 0.000 0.796 16 K CB 2.036 34.526 32.500 -0.017 0.000 1.161 16 K HN 0.963 nan 8.250 nan 0.000 0.425 17 L N 3.842 125.118 121.223 0.087 0.000 2.305 17 L HA 0.377 4.717 4.340 -0.000 0.000 0.284 17 L C -0.585 176.360 176.870 0.124 0.000 1.013 17 L CA -0.625 54.362 54.840 0.245 0.000 0.819 17 L CB 1.677 43.949 42.059 0.356 0.000 1.227 17 L HN 0.779 nan 8.230 nan 0.000 0.417 18 E N 2.180 122.446 120.200 0.110 0.000 2.283 18 E HA 0.387 4.737 4.350 -0.000 0.000 0.278 18 E C 0.537 177.167 176.600 0.050 0.000 1.027 18 E CA 0.449 56.887 56.400 0.063 0.000 0.843 18 E CB 1.130 30.861 29.700 0.052 0.000 1.062 18 E HN 0.787 nan 8.360 nan 0.000 0.401 19 G N 2.357 111.175 108.800 0.031 0.000 2.295 19 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.287 19 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.287 19 G C 0.228 175.142 174.900 0.022 0.000 1.055 19 G CA 0.279 45.391 45.100 0.021 0.000 0.922 19 G HN 0.546 nan 8.290 nan 0.000 0.503 20 V N -2.292 117.641 119.914 0.031 0.000 2.881 20 V HA 0.793 4.913 4.120 -0.000 0.000 0.303 20 V C 0.897 177.000 176.094 0.015 0.000 1.070 20 V CA 0.055 62.375 62.300 0.032 0.000 1.074 20 V CB 1.927 33.786 31.823 0.059 0.000 1.012 20 V HN 0.864 nan 8.190 nan 0.000 0.482 21 S N 3.087 118.793 115.700 0.011 0.000 2.592 21 S HA 0.468 4.938 4.470 -0.000 0.000 0.305 21 S C -0.385 174.219 174.600 0.006 0.000 1.118 21 S CA -0.551 57.652 58.200 0.006 0.000 1.075 21 S CB -0.283 62.918 63.200 0.002 0.000 1.107 21 S HN 0.755 nan 8.310 nan 0.000 0.503 22 V N 6.974 126.883 119.914 -0.009 0.000 2.530 22 V HA 0.218 4.338 4.120 -0.000 0.000 0.282 22 V C 0.874 176.949 176.094 -0.032 0.000 1.048 22 V CA -0.272 62.010 62.300 -0.029 0.000 0.997 22 V CB 1.199 32.995 31.823 -0.045 0.000 0.987 22 V HN 0.744 nan 8.190 nan 0.000 0.477 23 L N 3.578 124.768 121.223 -0.055 0.000 2.200 23 L HA 0.242 4.582 4.340 -0.000 0.000 0.200 23 L C 1.134 177.969 176.870 -0.059 0.000 1.072 23 L CA 1.406 56.213 54.840 -0.056 0.000 0.787 23 L CB 0.034 42.028 42.059 -0.108 0.000 0.957 23 L HN 0.745 nan 8.230 nan 0.000 0.459 24 S N -1.069 114.575 115.700 -0.094 0.000 2.549 24 S HA 0.546 5.016 4.470 -0.000 0.000 0.280 24 S C -2.510 172.036 174.600 -0.090 0.000 1.109 24 S CA -1.243 56.911 58.200 -0.076 0.000 0.905 24 S CB 1.800 64.956 63.200 -0.072 0.000 1.081 24 S HN -0.094 nan 8.310 nan 0.000 0.477 25 P HA 0.308 nan 4.420 nan 0.000 0.253 25 P C -0.661 176.628 177.300 -0.018 0.000 1.459 25 P CA -0.051 63.036 63.100 -0.022 0.000 0.908 25 P CB -0.739 30.968 31.700 0.010 0.000 1.470 26 L N -4.200 117.007 121.223 -0.027 0.000 2.612 26 L HA 0.580 4.920 4.340 -0.000 0.000 0.256 26 L C -0.976 175.881 176.870 -0.022 0.000 0.949 26 L CA -1.267 53.562 54.840 -0.018 0.000 0.867 26 L CB 2.006 44.055 42.059 -0.017 0.000 1.417 26 L HN -0.368 nan 8.230 nan 0.000 0.414 27 R N 2.089 122.581 120.500 -0.012 0.000 2.280 27 R HA 0.679 5.019 4.340 -0.000 0.000 0.326 27 R C -1.153 175.143 176.300 -0.008 0.000 1.080 27 R CA -0.321 55.774 56.100 -0.009 0.000 1.002 27 R CB 0.660 30.960 30.300 0.000 0.000 1.136 27 R HN 0.672 nan 8.270 nan 0.000 0.509 28 K N 3.464 123.857 120.400 -0.012 0.000 2.546 28 K HA 0.204 4.524 4.320 -0.000 0.000 0.264 28 K C -1.503 175.091 176.600 -0.010 0.000 0.937 28 K CA -0.916 55.365 56.287 -0.010 0.000 0.833 28 K CB 1.851 34.344 32.500 -0.012 0.000 1.378 28 K HN 0.608 nan 8.250 nan 0.000 0.432 29 K N 2.816 123.212 120.400 -0.006 0.000 2.379 29 K HA 0.432 4.752 4.320 -0.000 0.000 0.284 29 K C -0.451 176.146 176.600 -0.006 0.000 1.044 29 K CA -0.023 56.261 56.287 -0.004 0.000 0.974 29 K CB 0.170 32.669 32.500 -0.002 0.000 0.962 29 K HN 0.489 nan 8.250 nan 0.000 0.474 30 L N 2.093 123.313 121.223 -0.005 0.000 2.389 30 L HA 0.427 4.767 4.340 -0.000 0.000 0.249 30 L C -0.997 175.872 176.870 -0.001 0.000 1.083 30 L CA -1.254 53.580 54.840 -0.009 0.000 0.876 30 L CB 2.039 44.086 42.059 -0.021 0.000 1.489 30 L HN 0.547 nan 8.230 nan 0.000 0.412 31 D N 1.598 121.994 120.400 -0.006 0.000 2.192 31 D HA 0.418 5.058 4.640 -0.000 0.000 0.246 31 D C -0.785 175.511 176.300 -0.008 0.000 1.042 31 D CA -0.194 53.806 54.000 0.001 0.000 0.847 31 D CB 2.601 43.398 40.800 -0.005 0.000 1.186 31 D HN 0.216 nan 8.370 nan 0.000 0.461 32 L N 2.402 123.629 121.223 0.006 0.000 2.265 32 L HA 0.375 4.715 4.340 -0.000 0.000 0.288 32 L C -1.092 175.741 176.870 -0.062 0.000 1.058 32 L CA -0.512 54.330 54.840 0.003 0.000 0.809 32 L CB 0.920 43.026 42.059 0.079 0.000 1.179 32 L HN 0.051 nan 8.230 nan 0.000 0.429 33 V N 5.150 125.049 119.914 -0.024 0.000 2.531 33 V HA 0.382 4.502 4.120 -0.000 0.000 0.301 33 V C -0.561 175.616 176.094 0.138 0.000 1.034 33 V CA -0.580 61.717 62.300 -0.005 0.000 0.865 33 V CB 1.735 33.572 31.823 0.024 0.000 0.995 33 V HN 0.408 nan 8.190 nan 0.000 0.424 34 F N 5.837 125.648 119.950 -0.231 0.000 2.410 34 F HA 0.721 5.248 4.527 0.000 0.000 0.349 34 F C -0.020 175.858 175.800 0.131 0.000 1.117 34 F CA -0.928 57.056 58.000 -0.027 0.000 1.104 34 F CB 1.041 40.082 39.000 0.069 0.000 1.122 34 F HN 0.605 nan 8.300 nan 0.000 0.483 35 Y N 0.792 121.156 120.300 0.107 0.000 2.625 35 Y HA 0.732 5.282 4.550 -0.000 0.000 0.338 35 Y C -1.940 174.002 175.900 0.070 0.000 1.123 35 Y CA -1.781 56.371 58.100 0.088 0.000 1.046 35 Y CB 1.094 39.580 38.460 0.043 0.000 1.299 35 Y HN 0.311 nan 8.280 nan 0.000 0.464 36 L N 3.230 124.513 121.223 0.101 0.000 2.260 36 L HA 0.331 4.671 4.340 -0.000 0.000 0.289 36 L C 0.528 177.445 176.870 0.078 0.000 1.057 36 L CA -0.643 54.202 54.840 0.007 0.000 0.811 36 L CB 1.395 43.495 42.059 0.068 0.000 1.184 36 L HN 0.843 nan 8.230 nan 0.000 0.429 37 S N 2.666 118.320 115.700 -0.077 0.000 2.546 37 S HA -0.011 4.459 4.470 -0.000 0.000 0.290 37 S C 1.118 175.784 174.600 0.109 0.000 1.290 37 S CA -0.119 58.124 58.200 0.072 0.000 1.069 37 S CB 0.203 63.393 63.200 -0.016 0.000 0.846 37 S HN 0.726 nan 8.310 nan 0.000 0.495 38 N N 2.949 121.740 118.700 0.151 0.000 2.396 38 N HA -0.079 4.661 4.740 -0.000 0.000 0.180 38 N C 1.535 177.078 175.510 0.054 0.000 1.028 38 N CA 0.800 53.902 53.050 0.087 0.000 0.893 38 N CB -0.023 38.510 38.487 0.078 0.000 0.967 38 N HN 0.440 nan 8.380 nan 0.000 0.440 39 V N 1.671 121.617 119.914 0.053 0.000 2.261 39 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 39 V C 1.408 177.507 176.094 0.008 0.000 1.047 39 V CA 2.150 64.463 62.300 0.023 0.000 1.015 39 V CB -0.376 31.455 31.823 0.013 0.000 0.642 39 V HN 0.527 nan 8.190 nan 0.000 0.446 40 D N -2.210 118.193 120.400 0.005 0.000 2.525 40 D HA 0.239 4.879 4.640 -0.000 0.000 0.231 40 D C 1.282 177.583 176.300 0.002 0.000 1.216 40 D CA 0.640 54.638 54.000 -0.003 0.000 0.813 40 D CB 0.375 41.165 40.800 -0.016 0.000 1.108 40 D HN 0.488 nan 8.370 nan 0.000 0.524 41 G N 0.540 109.345 108.800 0.009 0.000 2.136 41 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.242 41 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.242 41 G C 0.252 175.152 174.900 0.001 0.000 0.989 41 G CA 0.448 45.556 45.100 0.013 0.000 0.682 41 G HN 0.957 nan 8.290 nan 0.000 0.522 42 S N -0.627 115.062 115.700 -0.019 0.000 2.638 42 S HA 0.854 5.323 4.470 -0.000 0.000 0.298 42 S C -2.605 171.946 174.600 -0.081 0.000 1.111 42 S CA -1.755 56.428 58.200 -0.029 0.000 1.027 42 S CB 2.992 66.179 63.200 -0.022 0.000 1.064 42 S HN 0.056 nan 8.310 nan 0.000 0.525 43 P HA 0.360 nan 4.420 nan 0.000 0.268 43 P C -1.189 175.961 177.300 -0.250 0.000 1.205 43 P CA -0.347 62.676 63.100 -0.128 0.000 0.771 43 P CB 0.560 32.249 31.700 -0.019 0.000 0.858 44 V N 3.608 123.249 119.914 -0.455 0.000 2.686 44 V HA 0.301 4.421 4.120 -0.000 0.000 0.306 44 V C 0.108 175.885 176.094 -0.528 0.000 1.065 44 V CA -0.593 61.391 62.300 -0.527 0.000 0.894 44 V CB 2.309 33.715 31.823 -0.695 0.000 1.004 44 V HN 0.282 nan 8.190 nan 0.000 0.424 45 I N 2.823 123.066 120.570 -0.545 0.000 2.385 45 I HA 0.786 4.956 4.170 -0.000 0.000 0.294 45 I C 0.371 176.282 176.117 -0.344 0.000 0.988 45 I CA -0.118 60.830 61.300 -0.586 0.000 1.265 45 I CB 1.456 38.975 38.000 -0.801 0.000 1.388 45 I HN 0.935 nan 8.210 nan 0.000 0.480 46 T N 5.618 120.066 114.554 -0.178 0.000 2.932 46 T HA 0.655 5.005 4.350 -0.000 0.000 0.318 46 T C -1.454 173.196 174.700 -0.083 0.000 1.265 46 T CA -0.425 61.613 62.100 -0.103 0.000 1.036 46 T CB 1.117 70.015 68.868 0.049 0.000 1.209 46 T HN 0.488 nan 8.240 nan 0.000 0.484 47 L N 4.433 125.599 121.223 -0.094 0.000 2.322 47 L HA 0.717 5.057 4.340 -0.000 0.000 0.281 47 L C -0.819 176.021 176.870 -0.049 0.000 1.014 47 L CA -0.831 53.967 54.840 -0.070 0.000 0.815 47 L CB 1.539 43.545 42.059 -0.088 0.000 1.247 47 L HN 0.474 nan 8.230 nan 0.000 0.421 48 L N 2.519 123.720 121.223 -0.037 0.000 2.386 48 L HA 0.689 5.029 4.340 -0.000 0.000 0.271 48 L C 0.001 176.856 176.870 -0.025 0.000 0.993 48 L CA -0.816 54.005 54.840 -0.032 0.000 0.819 48 L CB 1.545 43.581 42.059 -0.038 0.000 1.294 48 L HN 0.547 nan 8.230 nan 0.000 0.414 49 K N 1.482 121.869 120.400 -0.022 0.000 2.211 49 K HA 0.715 5.035 4.320 -0.000 0.000 0.275 49 K C 0.805 177.394 176.600 -0.018 0.000 1.024 49 K CA 0.125 56.402 56.287 -0.017 0.000 0.887 49 K CB 0.874 33.366 32.500 -0.014 0.000 1.084 49 K HN 0.977 nan 8.250 nan 0.000 0.463 50 G N 1.192 109.982 108.800 -0.016 0.000 2.704 50 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.344 50 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.344 50 G C 0.966 175.850 174.900 -0.026 0.000 1.200 50 G CA 1.907 46.996 45.100 -0.018 0.000 0.962 50 G HN 2.035 nan 8.290 nan 0.000 0.552 51 N N 0.603 119.287 118.700 -0.026 0.000 2.433 51 N HA 0.460 5.200 4.740 -0.000 0.000 0.270 51 N C -0.195 175.298 175.510 -0.028 0.000 1.354 51 N CA 0.754 53.784 53.050 -0.034 0.000 0.889 51 N CB 0.379 38.843 38.487 -0.037 0.000 1.285 51 N HN 0.581 nan 8.380 nan 0.000 0.503 52 D N 0.543 120.929 120.400 -0.023 0.000 2.249 52 D HA 0.224 4.864 4.640 -0.000 0.000 0.246 52 D C -0.253 176.036 176.300 -0.018 0.000 1.114 52 D CA -0.090 53.900 54.000 -0.017 0.000 0.854 52 D CB 1.318 42.110 40.800 -0.013 0.000 1.132 52 D HN 0.305 nan 8.370 nan 0.000 0.461 53 R N 2.152 122.645 120.500 -0.012 0.000 2.248 53 R HA 0.037 4.377 4.340 -0.000 0.000 0.337 53 R C 0.988 177.283 176.300 -0.010 0.000 1.085 53 R CA -0.092 56.003 56.100 -0.009 0.000 0.934 53 R CB 0.640 30.946 30.300 0.011 0.000 1.034 53 R HN 0.369 nan 8.270 nan 0.000 0.465 54 E N 2.182 122.368 120.200 -0.022 0.000 2.216 54 E HA 0.103 4.453 4.350 -0.000 0.000 0.192 54 E C -0.353 176.228 176.600 -0.031 0.000 0.988 54 E CA 0.725 57.111 56.400 -0.024 0.000 0.834 54 E CB 0.348 30.030 29.700 -0.031 0.000 0.772 54 E HN 0.389 nan 8.360 nan 0.000 0.479 55 L N -0.763 120.428 121.223 -0.053 0.000 2.592 55 L HA 0.381 4.721 4.340 -0.000 0.000 0.258 55 L C -1.648 175.137 176.870 -0.142 0.000 0.926 55 L CA -0.376 54.409 54.840 -0.092 0.000 0.885 55 L CB 2.005 43.980 42.059 -0.140 0.000 1.380 55 L HN -0.189 nan 8.230 nan 0.000 0.415 56 S N 4.140 119.730 115.700 -0.183 0.000 2.548 56 S HA 0.710 5.180 4.470 -0.000 0.000 0.276 56 S C -1.046 173.148 174.600 -0.677 0.000 1.129 56 S CA -0.468 57.541 58.200 -0.319 0.000 0.931 56 S CB 2.024 65.157 63.200 -0.110 0.000 1.068 56 S HN 0.428 nan 8.310 nan 0.000 0.480 57 I N 3.205 123.289 120.570 -0.810 0.000 2.474 57 I HA 0.619 4.789 4.170 -0.000 0.000 0.294 57 I C -1.248 174.281 176.117 -0.981 0.000 1.005 57 I CA -0.822 59.925 61.300 -0.922 0.000 1.113 57 I CB 1.294 38.903 38.000 -0.652 0.000 1.289 57 I HN 0.616 nan 8.210 nan 0.000 0.436 58 Y N 2.144 122.352 120.300 -0.153 0.000 2.669 58 Y HA 0.388 4.938 4.550 -0.000 0.000 0.335 58 Y C -0.537 175.291 175.900 -0.120 0.000 1.116 58 Y CA -1.849 56.161 58.100 -0.151 0.000 1.081 58 Y CB 0.349 38.740 38.460 -0.114 0.000 1.297 58 Y HN 0.637 nan 8.280 nan 0.000 0.484 59 Q N 1.230 121.090 119.800 0.099 0.000 2.410 59 Q HA -0.206 4.134 4.340 -0.000 0.000 0.369 59 Q C -0.289 175.694 176.000 -0.029 0.000 1.342 59 Q CA 0.954 56.773 55.803 0.027 0.000 1.133 59 Q CB -1.964 26.796 28.738 0.037 0.000 1.288 59 Q HN 1.053 nan 8.270 nan 0.000 0.320 60 L N 0.496 121.667 121.223 -0.086 0.000 2.079 60 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 60 L C 2.508 179.347 176.870 -0.051 0.000 1.081 60 L CA 2.150 56.883 54.840 -0.179 0.000 0.752 60 L CB -0.852 41.075 42.059 -0.221 0.000 0.896 60 L HN 0.642 nan 8.230 nan 0.000 0.433 61 N N 0.309 119.033 118.700 0.040 0.000 2.120 61 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 61 N C 1.770 177.307 175.510 0.045 0.000 1.024 61 N CA 1.526 54.622 53.050 0.076 0.000 0.852 61 N CB -0.420 38.109 38.487 0.069 0.000 1.003 61 N HN 0.178 nan 8.380 nan 0.000 0.424 62 K N 0.200 120.613 120.400 0.022 0.000 2.098 62 K HA 0.157 4.477 4.320 -0.000 0.000 0.203 62 K C 1.640 178.241 176.600 0.002 0.000 1.051 62 K CA 0.819 57.116 56.287 0.016 0.000 0.957 62 K CB -0.368 32.142 32.500 0.017 0.000 0.738 62 K HN 0.446 nan 8.250 nan 0.000 0.447 63 N N -0.267 118.419 118.700 -0.024 0.000 2.282 63 N HA 0.220 4.960 4.740 -0.000 0.000 0.185 63 N C 0.129 175.601 175.510 -0.064 0.000 1.099 63 N CA 0.180 53.209 53.050 -0.034 0.000 0.878 63 N CB 0.381 38.858 38.487 -0.017 0.000 0.993 63 N HN 0.265 nan 8.380 nan 0.000 0.481 64 I N 1.780 122.270 120.570 -0.133 0.000 2.322 64 I HA 0.010 4.180 4.170 -0.000 0.000 0.292 64 I C 0.426 176.523 176.117 -0.034 0.000 1.060 64 I CA -0.194 61.007 61.300 -0.164 0.000 1.309 64 I CB 0.645 38.371 38.000 -0.456 0.000 1.415 64 I HN -0.255 nan 8.210 nan 0.000 0.492 68 S N 0.332 116.060 115.700 0.047 0.000 2.537 68 S HA 0.742 5.212 4.470 -0.000 0.000 0.271 68 S C -1.624 172.936 174.600 -0.066 0.000 1.148 68 S CA -0.442 57.765 58.200 0.011 0.000 0.868 68 S CB 0.624 63.848 63.200 0.039 0.000 1.115 68 S HN 0.874 nan 8.310 nan 0.000 0.461 69 F N 3.417 123.465 119.950 0.162 0.000 2.420 69 F HA 0.556 5.083 4.527 0.000 0.000 0.352 69 F C 0.163 176.058 175.800 0.159 0.000 1.108 69 F CA -0.318 57.782 58.000 0.167 0.000 1.162 69 F CB 0.910 40.019 39.000 0.180 0.000 1.118 69 F HN 0.325 nan 8.300 nan 0.000 0.510 70 L N 4.994 126.359 121.223 0.237 0.000 2.354 70 L HA 0.592 4.932 4.340 -0.000 0.000 0.269 70 L C -2.626 174.255 176.870 0.018 0.000 1.005 70 L CA -2.553 52.274 54.840 -0.023 0.000 0.819 70 L CB 1.887 43.681 42.059 -0.441 0.000 1.311 70 L HN 0.302 nan 8.230 nan 0.000 0.423 71 P HA 0.128 nan 4.420 nan 0.000 0.275 71 P C -0.819 176.453 177.300 -0.046 0.000 1.228 71 P CA -0.339 62.689 63.100 -0.119 0.000 0.786 71 P CB 0.904 32.484 31.700 -0.200 0.000 0.927 72 V N 5.095 124.914 119.914 -0.158 0.000 2.368 72 V HA 0.223 4.343 4.120 -0.000 0.000 0.266 72 V C -1.802 174.287 176.094 -0.008 0.000 1.045 72 V CA -1.777 60.442 62.300 -0.135 0.000 0.899 72 V CB 0.589 32.159 31.823 -0.422 0.000 1.006 72 V HN 0.575 nan 8.190 nan 0.000 0.470 73 P HA 0.128 nan 4.420 nan 0.000 0.267 73 P C 0.262 177.604 177.300 0.070 0.000 1.205 73 P CA 0.407 63.589 63.100 0.136 0.000 0.765 73 P CB 1.109 32.905 31.700 0.161 0.000 0.828 74 E N 0.711 120.946 120.200 0.058 0.000 4.028 74 E HA -0.159 4.191 4.350 -0.000 0.000 0.343 74 E C -0.438 176.162 176.600 -0.000 0.000 0.700 74 E CA 1.372 57.788 56.400 0.027 0.000 1.288 74 E CB -1.171 28.545 29.700 0.026 0.000 1.677 74 E HN 0.473 nan 8.360 nan 0.000 0.424 75 K N -0.077 120.310 120.400 -0.022 0.000 2.753 75 K HA 0.243 4.563 4.320 -0.000 0.000 0.185 75 K C -2.233 174.310 176.600 -0.095 0.000 1.071 75 K CA -1.111 55.139 56.287 -0.062 0.000 0.999 75 K CB 1.534 33.984 32.500 -0.083 0.000 1.244 75 K HN 0.012 nan 8.250 nan 0.000 0.594 76 P HA -0.110 nan 4.420 nan 0.000 0.233 76 P C 0.439 177.650 177.300 -0.149 0.000 1.167 76 P CA 0.794 63.840 63.100 -0.090 0.000 0.770 76 P CB 0.229 31.900 31.700 -0.049 0.000 0.837 77 N N 0.208 118.818 118.700 -0.150 0.000 2.521 77 N HA -0.009 4.731 4.740 -0.000 0.000 0.188 77 N C 0.445 175.794 175.510 -0.267 0.000 1.146 77 N CA 0.423 53.360 53.050 -0.188 0.000 0.893 77 N CB -0.410 37.998 38.487 -0.132 0.000 0.975 77 N HN 0.257 nan 8.380 nan 0.000 0.451 78 L N -0.469 120.583 121.223 -0.284 0.000 2.359 78 L HA 0.654 4.994 4.340 -0.000 0.000 0.256 78 L C -0.920 175.725 176.870 -0.375 0.000 1.026 78 L CA -1.093 53.544 54.840 -0.338 0.000 0.828 78 L CB 2.367 44.245 42.059 -0.301 0.000 1.406 78 L HN -0.121 nan 8.230 nan 0.000 0.413 79 I N -0.554 119.791 120.570 -0.375 0.000 2.918 79 I HA 0.400 4.570 4.170 -0.000 0.000 0.301 79 I C -1.660 174.331 176.117 -0.210 0.000 1.312 79 I CA -0.321 60.824 61.300 -0.257 0.000 1.007 79 I CB 2.966 40.905 38.000 -0.102 0.000 1.281 79 I HN 0.418 nan 8.210 nan 0.000 0.440 80 Y N 5.796 126.129 120.300 0.055 0.000 2.342 80 Y HA 0.507 5.057 4.550 0.000 0.000 0.334 80 Y C -0.380 175.583 175.900 0.105 0.000 1.067 80 Y CA -0.768 57.334 58.100 0.005 0.000 1.128 80 Y CB 1.690 40.056 38.460 -0.157 0.000 1.200 80 Y HN 0.254 nan 8.280 nan 0.000 0.464 81 L N 5.075 126.421 121.223 0.205 0.000 2.282 81 L HA 0.429 4.769 4.340 -0.000 0.000 0.288 81 L C -1.200 175.666 176.870 -0.007 0.000 1.033 81 L CA -0.470 54.346 54.840 -0.039 0.000 0.807 81 L CB 0.920 42.924 42.059 -0.091 0.000 1.209 81 L HN 0.675 nan 8.230 nan 0.000 0.423 85 Y N -0.710 119.471 120.300 -0.197 0.000 2.609 85 Y HA 0.856 5.406 4.550 0.000 0.000 0.342 85 Y C -0.489 175.329 175.900 -0.136 0.000 1.058 85 Y CA -1.258 56.731 58.100 -0.185 0.000 1.055 85 Y CB 1.618 39.928 38.460 -0.250 0.000 1.292 85 Y HN 0.735 nan 8.280 nan 0.000 0.476 86 T N 0.145 114.582 114.554 -0.194 0.000 2.874 86 T HA 0.463 4.813 4.350 -0.000 0.000 0.321 86 T C -0.033 174.632 174.700 -0.059 0.000 1.075 86 T CA -0.570 61.391 62.100 -0.233 0.000 0.966 86 T CB 0.649 69.446 68.868 -0.119 0.000 1.001 86 T HN 0.944 nan 8.240 nan 0.000 0.476 87 S N 2.505 118.192 115.700 -0.022 0.000 2.652 87 S HA 0.665 5.135 4.470 -0.000 0.000 0.267 87 S C 0.307 175.025 174.600 0.195 0.000 1.201 87 S CA -0.660 57.622 58.200 0.136 0.000 0.996 87 S CB 1.004 64.331 63.200 0.211 0.000 1.054 87 S HN 0.994 nan 8.310 nan 0.000 0.561 95 E N 3.549 123.668 120.200 -0.136 0.000 2.442 95 E HA 0.267 4.617 4.350 -0.000 0.000 0.260 95 E C -2.367 174.192 176.600 -0.069 0.000 1.148 95 E CA -0.913 55.431 56.400 -0.093 0.000 0.976 95 E CB 0.072 29.748 29.700 -0.040 0.000 0.967 95 E HN 0.351 nan 8.360 nan 0.000 0.454 96 P HA -0.011 nan 4.420 nan 0.000 0.270 96 P C -0.411 176.774 177.300 -0.192 0.000 1.223 96 P CA 0.006 62.987 63.100 -0.197 0.000 0.785 96 P CB 0.415 31.866 31.700 -0.415 0.000 0.923 97 V N 2.541 122.274 119.914 -0.301 0.000 2.432 97 V HA 0.269 4.389 4.120 -0.000 0.000 0.275 97 V C 0.828 176.679 176.094 -0.405 0.000 1.043 97 V CA -0.221 61.889 62.300 -0.317 0.000 0.925 97 V CB 1.145 32.739 31.823 -0.381 0.000 0.985 97 V HN 0.302 nan 8.190 nan 0.000 0.466 101 L N 2.576 123.792 121.223 -0.012 0.000 2.322 101 L HA 0.639 4.979 4.340 -0.000 0.000 0.279 101 L C 0.545 177.335 176.870 -0.133 0.000 1.036 101 L CA -1.090 53.745 54.840 -0.009 0.000 0.807 101 L CB 0.981 43.105 42.059 0.107 0.000 1.226 101 L HN 0.522 nan 8.230 nan 0.000 0.433 102 N N 2.105 120.734 118.700 -0.119 0.000 2.422 102 N HA 0.088 4.828 4.740 -0.000 0.000 0.264 102 N C 0.498 175.864 175.510 -0.240 0.000 1.063 102 N CA -0.072 52.873 53.050 -0.175 0.000 0.959 102 N CB 1.375 39.798 38.487 -0.107 0.000 1.087 102 N HN 0.655 nan 8.380 nan 0.000 0.483 103 K N 2.572 122.717 120.400 -0.425 0.000 2.063 103 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 103 K C 1.505 177.996 176.600 -0.182 0.000 1.048 103 K CA 1.812 57.723 56.287 -0.627 0.000 0.928 103 K CB 0.153 32.141 32.500 -0.853 0.000 0.713 103 K HN 0.735 nan 8.250 nan 0.000 0.442 104 E N 0.875 120.994 120.200 -0.135 0.000 2.112 104 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 104 E C 1.913 178.491 176.600 -0.035 0.000 0.979 104 E CA 0.966 57.332 56.400 -0.055 0.000 0.814 104 E CB -0.271 29.397 29.700 -0.053 0.000 0.762 104 E HN 0.210 nan 8.360 nan 0.000 0.460 105 N N 0.270 118.941 118.700 -0.048 0.000 2.104 105 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 105 N C 1.410 176.906 175.510 -0.024 0.000 1.024 105 N CA 2.051 55.084 53.050 -0.028 0.000 0.853 105 N CB -0.144 38.325 38.487 -0.029 0.000 1.008 105 N HN 0.207 nan 8.380 nan 0.000 0.424 106 T N 1.931 116.458 114.554 -0.044 0.000 2.674 106 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 106 T C 1.915 176.487 174.700 -0.213 0.000 1.039 106 T CA 0.605 62.626 62.100 -0.132 0.000 1.150 106 T CB -0.338 68.491 68.868 -0.065 0.000 0.864 106 T HN 0.081 nan 8.240 nan 0.000 0.427 107 L N 1.868 123.042 121.223 -0.082 0.000 2.021 107 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 107 L C 1.989 178.863 176.870 0.007 0.000 1.074 107 L CA 1.699 56.513 54.840 -0.044 0.000 0.760 107 L CB -1.415 40.658 42.059 0.024 0.000 0.889 107 L HN 0.346 nan 8.230 nan 0.000 0.433 108 N N -1.426 117.280 118.700 0.010 0.000 2.025 108 N HA -0.242 4.498 4.740 -0.000 0.000 0.194 108 N C 1.677 177.227 175.510 0.066 0.000 1.044 108 N CA 1.452 54.520 53.050 0.030 0.000 0.851 108 N CB -0.147 38.350 38.487 0.017 0.000 1.036 108 N HN 0.482 nan 8.380 nan 0.000 0.422 109 Q N 0.048 119.898 119.800 0.082 0.000 2.062 109 Q HA -0.198 4.142 4.340 -0.000 0.000 0.209 109 Q C 1.797 177.947 176.000 0.250 0.000 0.996 109 Q CA 1.408 57.302 55.803 0.153 0.000 0.859 109 Q CB -0.291 28.558 28.738 0.184 0.000 0.920 109 Q HN 0.376 nan 8.270 nan 0.000 0.415 110 F N 1.110 121.029 119.950 -0.052 0.000 2.202 110 F HA -0.161 4.366 4.527 -0.000 0.000 0.301 110 F C 2.100 177.825 175.800 -0.125 0.000 1.082 110 F CA 1.092 59.008 58.000 -0.139 0.000 1.313 110 F CB -0.345 38.529 39.000 -0.210 0.000 1.024 110 F HN 0.021 nan 8.300 nan 0.000 0.495 111 K N 0.159 120.626 120.400 0.113 0.000 1.991 111 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 111 K C 1.681 178.290 176.600 0.016 0.000 1.045 111 K CA 1.593 57.902 56.287 0.037 0.000 0.937 111 K CB -0.441 32.077 32.500 0.031 0.000 0.720 111 K HN 0.273 nan 8.250 nan 0.000 0.438 112 N N 0.706 119.424 118.700 0.031 0.000 2.348 112 N HA -0.154 4.586 4.740 -0.000 0.000 0.185 112 N C 1.109 176.622 175.510 0.006 0.000 1.019 112 N CA 0.595 53.657 53.050 0.020 0.000 0.880 112 N CB -0.046 38.459 38.487 0.030 0.000 0.965 112 N HN 0.046 nan 8.380 nan 0.000 0.437 113 L N -0.112 121.109 121.223 -0.004 0.000 2.611 113 L HA 0.203 4.543 4.340 -0.000 0.000 0.229 113 L C 1.124 177.943 176.870 -0.085 0.000 1.137 113 L CA -0.190 54.624 54.840 -0.043 0.000 0.901 113 L CB -0.028 41.991 42.059 -0.066 0.000 1.098 113 L HN 0.143 nan 8.230 nan 0.000 0.456 114 G N 0.307 109.065 108.800 -0.069 0.000 2.283 114 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.280 114 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.280 114 G C 0.724 175.546 174.900 -0.129 0.000 1.029 114 G CA 0.604 45.659 45.100 -0.076 0.000 0.840 114 G HN 0.418 nan 8.290 nan 0.000 0.505 115 L N -1.685 119.408 121.223 -0.217 0.000 2.529 115 L HA 0.449 4.789 4.340 -0.000 0.000 0.223 115 L C 1.109 177.840 176.870 -0.233 0.000 1.113 115 L CA 0.428 55.055 54.840 -0.356 0.000 0.861 115 L CB 0.115 41.680 42.059 -0.824 0.000 1.012 115 L HN 0.247 nan 8.230 nan 0.000 0.461 116 L N -0.883 120.268 121.223 -0.121 0.000 2.445 116 L HA 0.459 4.799 4.340 -0.000 0.000 0.262 116 L C -0.445 176.406 176.870 -0.032 0.000 0.974 116 L CA -0.273 54.533 54.840 -0.057 0.000 0.822 116 L CB 1.937 43.989 42.059 -0.012 0.000 1.339 116 L HN -0.163 nan 8.230 nan 0.000 0.409 117 D N 0.695 121.080 120.400 -0.024 0.000 3.088 117 D HA 0.606 5.246 4.640 -0.000 0.000 0.310 117 D C 0.483 176.775 176.300 -0.012 0.000 1.351 117 D CA 0.602 54.590 54.000 -0.020 0.000 0.921 117 D CB 1.128 41.915 40.800 -0.021 0.000 1.045 117 D HN 0.840 nan 8.370 nan 0.000 0.504 118 S N -0.224 115.470 115.700 -0.009 0.000 2.822 118 S HA 0.154 4.624 4.470 -0.000 0.000 0.251 118 S C 0.844 175.443 174.600 -0.002 0.000 0.946 118 S CA 0.183 58.379 58.200 -0.007 0.000 1.377 118 S CB -0.855 62.341 63.200 -0.008 0.000 1.230 118 S HN 0.461 nan 8.310 nan 0.000 0.671 119 N N 0.707 119.406 118.700 -0.003 0.000 2.273 119 N HA 0.291 5.031 4.740 -0.000 0.000 0.231 119 N C 0.213 175.722 175.510 -0.001 0.000 1.134 119 N CA -0.318 52.731 53.050 -0.001 0.000 0.856 119 N CB 1.074 39.560 38.487 -0.001 0.000 1.068 119 N HN 0.215 nan 8.380 nan 0.000 0.510 120 V N 1.780 121.693 119.914 -0.002 0.000 2.557 120 V HA -0.027 4.093 4.120 -0.000 0.000 0.301 120 V C 0.965 177.060 176.094 0.001 0.000 1.026 120 V CA 0.819 63.117 62.300 -0.003 0.000 1.137 120 V CB 0.841 32.659 31.823 -0.008 0.000 0.917 120 V HN 0.438 nan 8.190 nan 0.000 0.484 121 T N 2.311 116.868 114.554 0.004 0.000 3.000 121 T HA 0.139 4.489 4.350 -0.000 0.000 0.248 121 T C 0.565 175.280 174.700 0.024 0.000 1.034 121 T CA 0.312 62.419 62.100 0.011 0.000 1.060 121 T CB -0.114 68.759 68.868 0.008 0.000 0.983 121 T HN 0.737 nan 8.240 nan 0.000 0.482 122 D N 1.398 121.808 120.400 0.017 0.000 2.344 122 D HA 0.126 4.766 4.640 -0.000 0.000 0.253 122 D C 0.584 176.901 176.300 0.029 0.000 1.255 122 D CA -1.037 52.979 54.000 0.028 0.000 0.894 122 D CB 0.105 40.908 40.800 0.005 0.000 1.067 122 D HN 0.153 nan 8.370 nan 0.000 0.492 123 F N 3.508 123.407 119.950 -0.084 0.000 2.287 123 F HA -0.189 4.338 4.527 -0.000 0.000 0.301 123 F C 1.772 177.487 175.800 -0.142 0.000 1.069 123 F CA 1.179 59.102 58.000 -0.128 0.000 1.372 123 F CB 0.307 39.220 39.000 -0.146 0.000 1.056 123 F HN 0.391 nan 8.300 nan 0.000 0.523 124 E N 0.775 120.888 120.200 -0.145 0.000 2.265 124 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 124 E C 1.988 178.414 176.600 -0.289 0.000 0.996 124 E CA 1.023 57.288 56.400 -0.225 0.000 0.832 124 E CB -0.147 29.512 29.700 -0.068 0.000 0.756 124 E HN 0.331 nan 8.360 nan 0.000 0.491 125 K N -0.384 119.880 120.400 -0.226 0.000 2.057 125 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 125 K C 2.296 178.787 176.600 -0.181 0.000 1.050 125 K CA 1.200 57.396 56.287 -0.152 0.000 0.935 125 K CB -0.655 31.795 32.500 -0.083 0.000 0.715 125 K HN 0.272 nan 8.250 nan 0.000 0.439 126 C N 0.869 119.945 119.300 -0.373 0.000 2.393 126 C HA -0.122 4.338 4.460 -0.000 0.000 0.276 126 C C 2.877 177.630 174.990 -0.395 0.000 1.215 126 C CA 0.557 59.319 59.018 -0.427 0.000 1.743 126 C CB -0.935 26.169 27.740 -1.060 0.000 2.044 126 C HN 0.210 nan 8.230 nan 0.000 0.464 127 V N 1.293 120.752 119.914 -0.758 0.000 2.231 127 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 127 V C 2.645 178.627 176.094 -0.187 0.000 1.054 127 V CA 2.498 64.448 62.300 -0.585 0.000 1.015 127 V CB -0.920 30.450 31.823 -0.756 0.000 0.638 127 V HN 0.688 nan 8.190 nan 0.000 0.444 128 E N -0.581 119.522 120.200 -0.162 0.000 2.114 128 E HA -0.337 4.013 4.350 -0.000 0.000 0.199 128 E C 2.225 178.790 176.600 -0.058 0.000 1.008 128 E CA 2.314 58.668 56.400 -0.077 0.000 0.810 128 E CB -0.430 29.230 29.700 -0.068 0.000 0.739 128 E HN 0.721 nan 8.360 nan 0.000 0.456 129 Y N 1.241 121.453 120.300 -0.146 0.000 2.114 129 Y HA -0.199 4.351 4.550 0.000 0.000 0.284 129 Y C 2.250 177.995 175.900 -0.258 0.000 1.143 129 Y CA 2.266 60.248 58.100 -0.198 0.000 1.135 129 Y CB -0.308 38.019 38.460 -0.222 0.000 0.980 129 Y HN 0.010 nan 8.280 nan 0.000 0.499 130 I N 0.161 120.671 120.570 -0.099 0.000 2.264 130 I HA -0.330 3.840 4.170 -0.000 0.000 0.248 130 I C 2.477 178.503 176.117 -0.151 0.000 1.111 130 I CA 1.452 62.637 61.300 -0.192 0.000 1.382 130 I CB -0.438 37.655 38.000 0.155 0.000 1.060 130 I HN 0.232 nan 8.210 nan 0.000 0.418 131 R N 0.371 120.839 120.500 -0.053 0.000 2.092 131 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 131 R C 2.562 178.745 176.300 -0.195 0.000 1.119 131 R CA 0.996 57.056 56.100 -0.067 0.000 0.970 131 R CB -0.286 30.025 30.300 0.019 0.000 0.864 131 R HN 0.168 nan 8.270 nan 0.000 0.440 132 K N 0.386 120.635 120.400 -0.252 0.000 2.057 132 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 132 K C 2.133 178.535 176.600 -0.331 0.000 1.049 132 K CA 1.218 57.334 56.287 -0.284 0.000 0.931 132 K CB -0.253 32.058 32.500 -0.315 0.000 0.714 132 K HN 0.224 nan 8.250 nan 0.000 0.440 133 Q N -0.063 119.452 119.800 -0.474 0.000 2.096 133 Q HA 0.007 4.347 4.340 -0.000 0.000 0.204 133 Q C 2.312 178.226 176.000 -0.142 0.000 0.982 133 Q CA 1.994 57.592 55.803 -0.341 0.000 0.850 133 Q CB -1.063 27.376 28.738 -0.499 0.000 0.901 133 Q HN 0.488 nan 8.270 nan 0.000 0.422 134 A N 1.050 123.717 122.820 -0.256 0.000 1.917 134 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 134 A C 2.062 179.329 177.584 -0.529 0.000 1.182 134 A CA 1.565 53.185 52.037 -0.694 0.000 0.633 134 A CB -0.610 17.779 19.000 -1.018 0.000 0.819 134 A HN 0.298 nan 8.150 nan 0.000 0.448 135 I N 0.071 120.455 120.570 -0.310 0.000 2.142 135 I HA -0.237 3.933 4.170 -0.000 0.000 0.240 135 I C 2.540 178.604 176.117 -0.089 0.000 1.078 135 I CA 1.379 62.574 61.300 -0.175 0.000 1.343 135 I CB -1.462 36.457 38.000 -0.134 0.000 1.046 135 I HN 0.328 nan 8.210 nan 0.000 0.405 136 L N -0.217 120.960 121.223 -0.077 0.000 2.079 136 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 136 L C 2.267 179.157 176.870 0.034 0.000 1.081 136 L CA 1.442 56.268 54.840 -0.023 0.000 0.752 136 L CB -1.113 40.927 42.059 -0.031 0.000 0.896 136 L HN 0.215 nan 8.230 nan 0.000 0.433 137 T N -0.633 113.968 114.554 0.079 0.000 3.148 137 T HA 0.149 4.499 4.350 -0.000 0.000 0.253 137 T C 1.232 176.058 174.700 0.210 0.000 1.134 137 T CA 0.876 63.083 62.100 0.178 0.000 1.051 137 T CB -0.016 69.061 68.868 0.348 0.000 0.959 137 T HN 0.694 nan 8.240 nan 0.000 0.525 138 G N 1.299 110.179 108.800 0.134 0.000 2.141 138 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.231 138 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.231 138 G C -0.022 175.022 174.900 0.241 0.000 0.984 138 G CA 0.228 45.414 45.100 0.144 0.000 0.660 138 G HN 0.618 nan 8.290 nan 0.000 0.525 139 F N -0.641 119.324 119.950 0.026 0.000 2.953 139 F HA 0.947 5.474 4.527 -0.000 0.000 0.360 139 F C -0.292 175.530 175.800 0.037 0.000 1.249 139 F CA -1.367 56.647 58.000 0.024 0.000 1.063 139 F CB 0.737 39.743 39.000 0.010 0.000 1.500 139 F HN 0.280 nan 8.300 nan 0.000 0.517 140 K N 0.544 120.922 120.400 -0.035 0.000 2.536 140 K HA 0.761 5.081 4.320 -0.000 0.000 0.269 140 K C -1.931 174.666 176.600 -0.005 0.000 0.965 140 K CA -0.787 55.415 56.287 -0.143 0.000 0.860 140 K CB 2.826 35.312 32.500 -0.023 0.000 1.423 140 K HN 0.729 nan 8.250 nan 0.000 0.438 141 I N 2.002 122.550 120.570 -0.037 0.000 2.447 141 I HA 0.183 4.353 4.170 -0.000 0.000 0.287 141 I C -0.193 175.974 176.117 0.083 0.000 1.023 141 I CA -0.772 60.557 61.300 0.048 0.000 1.083 141 I CB 2.233 40.249 38.000 0.027 0.000 1.245 141 I HN 0.834 nan 8.210 nan 0.000 0.434 142 S N 3.582 119.340 115.700 0.096 0.000 2.617 142 S HA 0.396 4.866 4.470 -0.000 0.000 0.269 142 S C -0.116 174.598 174.600 0.190 0.000 1.292 142 S CA -0.625 57.643 58.200 0.113 0.000 1.010 142 S CB 1.552 64.804 63.200 0.087 0.000 0.944 142 S HN 0.688 nan 8.310 nan 0.000 0.536 143 N N 0.690 119.500 118.700 0.184 0.000 2.697 143 N HA 0.381 5.121 4.740 -0.000 0.000 0.253 143 N C -2.697 172.908 175.510 0.158 0.000 1.604 143 N CA -1.587 51.616 53.050 0.255 0.000 0.772 143 N CB 0.962 39.594 38.487 0.242 0.000 1.267 143 N HN 0.337 nan 8.380 nan 0.000 0.510 144 P HA 0.264 nan 4.420 nan 0.000 0.257 144 P C -0.247 176.884 177.300 -0.281 0.000 1.281 144 P CA 0.284 63.303 63.100 -0.135 0.000 0.826 144 P CB -0.154 31.374 31.700 -0.287 0.000 1.237 145 F N -0.712 119.328 119.950 0.150 0.000 2.708 145 F HA 0.134 4.661 4.527 -0.000 0.000 0.300 145 F C 0.582 176.464 175.800 0.137 0.000 1.118 145 F CA -0.578 57.522 58.000 0.165 0.000 1.307 145 F CB 0.210 39.321 39.000 0.186 0.000 0.986 145 F HN -0.348 nan 8.300 nan 0.000 0.522 146 V N 0.212 120.253 119.914 0.212 0.000 2.614 146 V HA 0.285 4.405 4.120 -0.000 0.000 0.291 146 V C 0.646 176.822 176.094 0.137 0.000 1.049 146 V CA -0.438 61.958 62.300 0.160 0.000 1.038 146 V CB -0.432 31.453 31.823 0.102 0.000 0.980 146 V HN 0.449 nan 8.190 nan 0.000 0.481 160 S N -0.317 115.459 115.700 0.127 0.000 2.672 160 S HA 0.988 5.458 4.470 -0.000 0.000 0.276 160 S C -0.619 174.242 174.600 0.436 0.000 1.207 160 S CA -0.276 58.002 58.200 0.130 0.000 1.002 160 S CB 0.075 62.992 63.200 -0.472 0.000 0.998 160 S HN 1.197 nan 8.310 nan 0.000 0.542 161 F N -0.419 119.813 119.950 0.469 0.000 2.668 161 F HA 0.695 5.222 4.527 -0.000 0.000 0.309 161 F C -0.622 175.572 175.800 0.655 0.000 1.117 161 F CA -1.079 57.233 58.000 0.520 0.000 0.951 161 F CB 1.165 40.279 39.000 0.190 0.000 1.323 161 F HN 0.690 nan 8.300 nan 0.000 0.451 162 H N 1.008 120.285 119.070 0.344 0.000 2.941 162 H HA 0.907 5.463 4.556 -0.000 0.000 0.344 162 H C -1.760 173.625 175.328 0.095 0.000 1.235 162 H CA -1.378 54.695 56.048 0.042 0.000 1.149 162 H CB 1.977 31.515 29.762 -0.373 0.000 1.885 162 H HN 1.085 nan 8.280 nan 0.000 0.558 163 L N -1.584 119.641 121.223 0.003 0.000 2.582 163 L HA 0.416 4.756 4.340 -0.000 0.000 0.257 163 L C -1.110 175.747 176.870 -0.021 0.000 0.974 163 L CA -1.110 53.725 54.840 -0.009 0.000 0.851 163 L CB 2.064 44.191 42.059 0.113 0.000 1.424 163 L HN 0.365 nan 8.230 nan 0.000 0.412 164 Q N 1.313 121.106 119.800 -0.011 0.000 2.293 164 Q HA 0.666 5.006 4.340 -0.000 0.000 0.251 164 Q C -0.142 175.892 176.000 0.057 0.000 0.930 164 Q CA -0.097 55.705 55.803 -0.002 0.000 0.893 164 Q CB 1.755 30.491 28.738 -0.003 0.000 1.215 164 Q HN 1.021 nan 8.270 nan 0.000 0.425 165 C N 0.012 119.372 119.300 0.100 0.000 3.295 165 C HA 0.657 5.117 4.460 -0.000 0.000 0.341 165 C C -1.001 174.112 174.990 0.205 0.000 1.418 165 C CA -0.903 58.226 59.018 0.185 0.000 1.240 165 C CB 1.084 28.936 27.740 0.187 0.000 1.562 165 C HN 0.886 nan 8.230 nan 0.000 0.457 166 H N 0.208 119.379 119.070 0.167 0.000 2.472 166 H HA 0.744 5.300 4.556 -0.000 0.000 0.338 166 H C -0.146 175.222 175.328 0.067 0.000 1.133 166 H CA -0.086 56.054 56.048 0.154 0.000 1.216 166 H CB 1.054 30.862 29.762 0.077 0.000 1.497 166 H HN 0.717 nan 8.280 nan 0.000 0.500 167 R N 2.213 122.797 120.500 0.141 0.000 2.310 167 R HA 0.369 4.709 4.340 -0.000 0.000 0.324 167 R C 0.478 176.801 176.300 0.039 0.000 0.955 167 R CA 0.379 56.424 56.100 -0.091 0.000 0.830 167 R CB 0.612 30.740 30.300 -0.286 0.000 1.154 167 R HN 0.996 nan 8.270 nan 0.000 0.458 168 G N 2.145 110.939 108.800 -0.010 0.000 2.660 168 G HA2 -0.475 3.485 3.960 -0.000 0.000 0.321 168 G HA3 -0.475 3.485 3.960 -0.000 0.000 0.321 168 G C 0.751 175.706 174.900 0.092 0.000 1.246 168 G CA 1.053 46.165 45.100 0.021 0.000 1.000 168 G HN 0.575 nan 8.290 nan 0.000 0.550 169 T N 0.730 115.348 114.554 0.107 0.000 3.057 169 T HA 0.492 4.842 4.350 -0.000 0.000 0.254 169 T C 1.206 176.065 174.700 0.265 0.000 1.094 169 T CA 2.207 64.391 62.100 0.140 0.000 1.088 169 T CB -0.463 68.453 68.868 0.080 0.000 0.934 169 T HN 1.385 nan 8.240 nan 0.000 0.497 170 K N 1.473 122.007 120.400 0.223 0.000 2.183 170 K HA 0.509 4.829 4.320 -0.000 0.000 0.274 170 K C -0.214 176.430 176.600 0.073 0.000 1.009 170 K CA -0.717 55.670 56.287 0.167 0.000 0.888 170 K CB 0.694 33.273 32.500 0.132 0.000 1.078 170 K HN 0.677 nan 8.250 nan 0.000 0.459 171 E N 0.559 120.653 120.200 -0.177 0.000 2.408 171 E HA 0.511 4.861 4.350 -0.000 0.000 0.259 171 E C 0.412 176.950 176.600 -0.105 0.000 1.110 171 E CA 0.378 56.513 56.400 -0.443 0.000 0.929 171 E CB 0.799 30.230 29.700 -0.448 0.000 0.971 171 E HN 0.822 nan 8.360 nan 0.000 0.438 172 G N 0.455 109.206 108.800 -0.081 0.000 2.600 172 G HA2 0.365 4.325 3.960 -0.000 0.000 0.293 172 G HA3 0.365 4.325 3.960 -0.000 0.000 0.293 172 G C -1.290 173.413 174.900 -0.328 0.000 1.408 172 G CA -0.236 44.654 45.100 -0.351 0.000 0.782 172 G HN 0.485 nan 8.290 nan 0.000 0.482 173 T N -1.203 112.973 114.554 -0.630 0.000 2.829 173 T HA 0.635 4.985 4.350 -0.000 0.000 0.280 173 T C -1.244 173.092 174.700 -0.607 0.000 0.999 173 T CA -0.517 61.281 62.100 -0.504 0.000 0.983 173 T CB 1.434 70.002 68.868 -0.500 0.000 0.968 173 T HN 0.742 nan 8.240 nan 0.000 0.446 174 L N 5.239 126.253 121.223 -0.348 0.000 2.305 174 L HA 0.602 4.942 4.340 -0.000 0.000 0.284 174 L C -1.667 174.979 176.870 -0.372 0.000 1.013 174 L CA -0.677 54.001 54.840 -0.271 0.000 0.819 174 L CB 0.826 42.778 42.059 -0.178 0.000 1.227 174 L HN 0.745 nan 8.230 nan 0.000 0.417 175 Y N 4.749 124.853 120.300 -0.328 0.000 2.331 175 Y HA 0.430 4.980 4.550 -0.000 0.000 0.338 175 Y C -0.622 175.028 175.900 -0.417 0.000 0.992 175 Y CA -0.163 57.816 58.100 -0.202 0.000 1.121 175 Y CB 1.242 39.601 38.460 -0.168 0.000 1.184 175 Y HN 0.413 nan 8.280 nan 0.000 0.469 176 F N 4.734 124.523 119.950 -0.269 0.000 2.329 176 F HA 0.339 4.866 4.527 -0.000 0.000 0.362 176 F C -0.064 175.662 175.800 -0.123 0.000 1.113 176 F CA -0.520 57.163 58.000 -0.528 0.000 1.212 176 F CB 0.107 38.229 39.000 -1.463 0.000 1.509 176 F HN 0.242 nan 8.300 nan 0.000 0.546 177 L N 3.620 124.929 121.223 0.143 0.000 2.475 177 L HA 0.223 4.563 4.340 -0.000 0.000 0.253 177 L C -1.250 175.789 176.870 0.282 0.000 1.198 177 L CA -1.784 53.143 54.840 0.144 0.000 0.814 177 L CB 0.335 42.482 42.059 0.147 0.000 1.134 177 L HN 0.217 nan 8.230 nan 0.000 0.478 178 P HA -0.086 nan 4.420 nan 0.000 0.222 178 P C 0.188 177.564 177.300 0.126 0.000 1.147 178 P CA 1.224 64.412 63.100 0.147 0.000 0.790 178 P CB 0.256 31.999 31.700 0.070 0.000 0.780 179 D N -3.239 117.266 120.400 0.175 0.000 2.594 179 D HA 0.143 4.783 4.640 -0.000 0.000 0.256 179 D C -0.240 175.873 176.300 -0.312 0.000 1.393 179 D CA 0.055 54.038 54.000 -0.029 0.000 0.797 179 D CB 0.502 41.248 40.800 -0.089 0.000 1.110 179 D HN 0.257 nan 8.370 nan 0.000 0.495 180 H N -1.329 117.831 119.070 0.151 0.000 3.037 180 H HA 0.490 5.046 4.556 -0.000 0.000 0.355 180 H C -0.747 174.604 175.328 0.038 0.000 1.263 180 H CA -0.557 55.550 56.048 0.099 0.000 1.129 180 H CB 1.644 31.424 29.762 0.030 0.000 1.861 180 H HN -0.255 nan 8.280 nan 0.000 0.546 181 I N 1.794 122.436 120.570 0.119 0.000 2.436 181 I HA 0.425 4.595 4.170 -0.000 0.000 0.289 181 I C -0.364 175.728 176.117 -0.041 0.000 1.010 181 I CA -0.597 60.625 61.300 -0.130 0.000 1.098 181 I CB 1.105 38.907 38.000 -0.329 0.000 1.266 181 I HN 0.431 nan 8.210 nan 0.000 0.434 182 I N 5.410 125.888 120.570 -0.154 0.000 2.406 182 I HA 0.529 4.699 4.170 -0.000 0.000 0.290 182 I C -0.540 175.514 176.117 -0.106 0.000 0.999 182 I CA -0.818 60.375 61.300 -0.177 0.000 1.124 182 I CB 1.250 39.017 38.000 -0.388 0.000 1.289 182 I HN 0.667 nan 8.210 nan 0.000 0.441 183 F N 4.876 124.692 119.950 -0.224 0.000 2.402 183 F HA 0.859 5.386 4.527 0.000 0.000 0.355 183 F C 0.400 176.029 175.800 -0.286 0.000 1.123 183 F CA -0.132 57.729 58.000 -0.232 0.000 1.021 183 F CB 1.138 40.116 39.000 -0.037 0.000 1.160 183 F HN 0.634 nan 8.300 nan 0.000 0.451 184 G N 3.803 111.889 108.800 -1.191 0.000 2.721 184 G HA2 0.427 4.387 3.960 -0.000 0.000 0.296 184 G HA3 0.427 4.387 3.960 -0.000 0.000 0.296 184 G C -1.506 172.669 174.900 -1.210 0.000 1.383 184 G CA -0.631 43.751 45.100 -1.197 0.000 0.788 184 G HN 0.395 nan 8.290 nan 0.000 0.500 185 F N 0.252 120.009 119.950 -0.321 0.000 2.791 185 F HA 0.421 4.948 4.527 -0.000 0.000 0.316 185 F C 0.971 176.699 175.800 -0.119 0.000 1.134 185 F CA -0.488 57.387 58.000 -0.209 0.000 1.222 185 F CB 0.837 39.692 39.000 -0.241 0.000 1.034 185 F HN -0.040 nan 8.300 nan 0.000 0.516 186 K N 0.850 121.250 120.400 -0.001 0.000 2.154 186 K HA 0.306 4.626 4.320 -0.000 0.000 0.264 186 K C 0.251 176.898 176.600 0.079 0.000 1.008 186 K CA -0.674 55.643 56.287 0.051 0.000 0.937 186 K CB 1.033 33.562 32.500 0.047 0.000 1.002 186 K HN 0.005 nan 8.250 nan 0.000 0.469 187 K N 2.984 123.431 120.400 0.080 0.000 2.448 187 K HA 0.075 4.395 4.320 -0.000 0.000 0.278 187 K C -1.968 174.695 176.600 0.106 0.000 1.009 187 K CA -1.140 55.197 56.287 0.083 0.000 0.995 187 K CB 0.049 32.585 32.500 0.060 0.000 0.917 187 K HN 0.427 nan 8.250 nan 0.000 0.481 188 P HA 0.197 nan 4.420 nan 0.000 0.281 188 P C -0.322 177.052 177.300 0.123 0.000 1.249 188 P CA -0.585 62.574 63.100 0.098 0.000 0.810 188 P CB 0.720 32.470 31.700 0.084 0.000 1.008 189 I N 1.364 121.994 120.570 0.100 0.000 2.696 189 I HA 0.155 4.325 4.170 -0.000 0.000 0.284 189 I C 0.749 176.900 176.117 0.057 0.000 1.129 189 I CA -0.345 61.021 61.300 0.110 0.000 1.410 189 I CB -0.354 37.763 38.000 0.195 0.000 1.399 189 I HN 0.217 nan 8.210 nan 0.000 0.579 190 L N 5.390 126.623 121.223 0.017 0.000 2.362 190 L HA 0.693 5.033 4.340 -0.000 0.000 0.271 190 L C -0.554 176.088 176.870 -0.380 0.000 1.002 190 L CA -0.534 54.165 54.840 -0.235 0.000 0.818 190 L CB 1.765 43.638 42.059 -0.310 0.000 1.298 190 L HN 0.462 nan 8.230 nan 0.000 0.420 191 L N 2.727 123.591 121.223 -0.597 0.000 2.409 191 L HA 0.624 4.964 4.340 -0.000 0.000 0.272 191 L C -1.667 174.820 176.870 -0.639 0.000 0.980 191 L CA -0.260 54.334 54.840 -0.409 0.000 0.826 191 L CB 2.174 44.193 42.059 -0.067 0.000 1.268 191 L HN 0.493 nan 8.230 nan 0.000 0.407 192 F N 1.848 121.810 119.950 0.020 0.000 2.551 192 F HA 0.413 4.940 4.527 -0.000 0.000 0.316 192 F C 0.110 175.942 175.800 0.053 0.000 1.089 192 F CA -0.874 57.136 58.000 0.018 0.000 0.915 192 F CB 1.881 40.861 39.000 -0.034 0.000 1.186 192 F HN 0.327 nan 8.300 nan 0.000 0.456 193 D N 1.744 122.265 120.400 0.201 0.000 2.264 193 D HA 0.265 4.905 4.640 -0.000 0.000 0.250 193 D C 0.872 177.203 176.300 0.052 0.000 1.113 193 D CA 0.137 54.148 54.000 0.017 0.000 0.871 193 D CB 2.058 42.855 40.800 -0.006 0.000 1.167 193 D HN 0.717 nan 8.370 nan 0.000 0.447 194 A N 2.680 125.501 122.820 0.001 0.000 1.927 194 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 194 A C 2.205 179.822 177.584 0.055 0.000 1.185 194 A CA 1.845 53.928 52.037 0.077 0.000 0.639 194 A CB -0.416 18.619 19.000 0.058 0.000 0.820 194 A HN 0.565 nan 8.150 nan 0.000 0.451 195 S N 0.214 115.926 115.700 0.019 0.000 2.380 195 S HA -0.185 4.285 4.470 -0.000 0.000 0.229 195 S C 1.223 175.853 174.600 0.050 0.000 1.043 195 S CA 1.643 59.859 58.200 0.027 0.000 1.038 195 S CB -0.438 62.772 63.200 0.017 0.000 0.872 195 S HN 0.670 nan 8.310 nan 0.000 0.456 196 D N 0.718 121.163 120.400 0.074 0.000 2.340 196 D HA 0.078 4.718 4.640 -0.000 0.000 0.220 196 D C 0.510 176.861 176.300 0.086 0.000 1.039 196 D CA 0.067 54.123 54.000 0.095 0.000 0.866 196 D CB -0.320 40.563 40.800 0.139 0.000 0.913 196 D HN 0.452 nan 8.370 nan 0.000 0.523 197 I N -0.833 119.777 120.570 0.066 0.000 2.322 197 I HA 0.250 4.420 4.170 -0.000 0.000 0.292 197 I C 1.184 177.324 176.117 0.040 0.000 1.060 197 I CA -0.561 60.758 61.300 0.032 0.000 1.309 197 I CB 0.831 38.841 38.000 0.016 0.000 1.415 197 I HN -0.099 nan 8.210 nan 0.000 0.492 198 E N 4.059 124.277 120.200 0.030 0.000 2.042 198 E HA 0.117 4.467 4.350 -0.000 0.000 0.189 198 E C 0.925 177.538 176.600 0.022 0.000 0.974 198 E CA 0.932 57.348 56.400 0.028 0.000 0.806 198 E CB 0.369 30.083 29.700 0.024 0.000 0.769 198 E HN 0.828 nan 8.360 nan 0.000 0.451 199 S N -1.085 114.621 115.700 0.010 0.000 2.550 199 S HA 0.415 4.885 4.470 -0.000 0.000 0.270 199 S C -1.767 172.820 174.600 -0.022 0.000 1.145 199 S CA -0.663 57.537 58.200 0.001 0.000 0.852 199 S CB 1.748 64.944 63.200 -0.007 0.000 1.119 199 S HN 0.107 nan 8.310 nan 0.000 0.465 200 I N 3.389 123.931 120.570 -0.047 0.000 2.362 200 I HA 0.806 4.976 4.170 -0.000 0.000 0.289 200 I C -0.240 175.682 176.117 -0.324 0.000 0.994 200 I CA -0.059 61.168 61.300 -0.122 0.000 1.158 200 I CB 0.543 38.510 38.000 -0.056 0.000 1.315 200 I HN 0.928 nan 8.210 nan 0.000 0.451 201 T N 4.036 118.400 114.554 -0.317 0.000 2.876 201 T HA 0.668 5.018 4.350 -0.000 0.000 0.289 201 T C -1.045 173.483 174.700 -0.287 0.000 1.014 201 T CA -0.483 61.397 62.100 -0.366 0.000 0.986 201 T CB 1.193 69.988 68.868 -0.121 0.000 1.021 201 T HN 0.523 nan 8.240 nan 0.000 0.458 202 Y N 1.410 121.805 120.300 0.159 0.000 2.326 202 Y HA 0.663 5.213 4.550 -0.000 0.000 0.337 202 Y C 1.118 177.096 175.900 0.131 0.000 1.023 202 Y CA -0.417 57.803 58.100 0.200 0.000 1.143 202 Y CB 1.153 39.720 38.460 0.178 0.000 1.183 202 Y HN 1.170 nan 8.280 nan 0.000 0.485 203 S N 0.759 116.630 115.700 0.285 0.000 2.998 203 S HA 0.650 5.120 4.470 -0.000 0.000 0.307 203 S C 0.925 175.627 174.600 0.170 0.000 1.063 203 S CA -0.738 57.562 58.200 0.165 0.000 0.895 203 S CB -0.397 62.864 63.200 0.102 0.000 1.362 203 S HN 1.126 nan 8.310 nan 0.000 0.657 204 S N 0.128 115.891 115.700 0.105 0.000 3.252 204 S HA -0.094 4.376 4.470 -0.000 0.000 0.349 204 S C 0.334 175.002 174.600 0.114 0.000 0.899 204 S CA 0.782 59.033 58.200 0.085 0.000 1.273 204 S CB -1.965 61.270 63.200 0.058 0.000 0.868 204 S HN 0.709 nan 8.310 nan 0.000 0.472 205 I N 3.044 123.682 120.570 0.112 0.000 2.460 205 I HA 0.077 4.247 4.170 -0.000 0.000 0.297 205 I C 1.560 177.716 176.117 0.064 0.000 1.139 205 I CA 0.178 61.542 61.300 0.106 0.000 1.340 205 I CB -0.436 37.588 38.000 0.039 0.000 1.444 205 I HN 0.683 nan 8.210 nan 0.000 0.557 206 T N 2.907 117.504 114.554 0.072 0.000 2.994 206 T HA 0.188 4.538 4.350 -0.000 0.000 0.322 206 T C 1.223 175.944 174.700 0.036 0.000 1.199 206 T CA -0.226 61.899 62.100 0.042 0.000 0.945 206 T CB 0.898 69.786 68.868 0.035 0.000 1.754 206 T HN 0.525 nan 8.240 nan 0.000 0.571 207 R N -1.060 119.456 120.500 0.026 0.000 2.161 207 R HA 0.375 4.715 4.340 -0.000 0.000 0.213 207 R C 2.092 178.410 176.300 0.029 0.000 1.055 207 R CA 0.671 56.782 56.100 0.019 0.000 0.996 207 R CB -0.300 30.006 30.300 0.011 0.000 0.901 207 R HN 0.649 nan 8.270 nan 0.000 0.456 208 L N -1.311 119.938 121.223 0.043 0.000 2.577 208 L HA 0.231 4.571 4.340 -0.000 0.000 0.225 208 L C 0.952 177.878 176.870 0.092 0.000 1.053 208 L CA 0.406 55.278 54.840 0.054 0.000 0.866 208 L CB 0.675 42.757 42.059 0.039 0.000 1.132 208 L HN 0.195 nan 8.230 nan 0.000 0.486 209 T N -1.844 112.772 114.554 0.104 0.000 2.718 209 T HA 0.637 4.987 4.350 -0.000 0.000 0.267 209 T C -0.622 174.242 174.700 0.274 0.000 0.957 209 T CA -0.563 61.620 62.100 0.138 0.000 1.025 209 T CB 2.102 70.990 68.868 0.033 0.000 1.355 209 T HN 0.044 nan 8.240 nan 0.000 0.572 210 F N -1.614 118.368 119.950 0.054 0.000 2.817 210 F HA 0.799 5.326 4.527 -0.000 0.000 0.317 210 F C -1.992 173.884 175.800 0.126 0.000 1.168 210 F CA -1.348 56.693 58.000 0.068 0.000 0.911 210 F CB 0.821 39.845 39.000 0.039 0.000 1.337 210 F HN 0.555 nan 8.300 nan 0.000 0.464 211 N N 0.534 119.360 118.700 0.211 0.000 2.272 211 N HA 0.789 5.529 4.740 -0.000 0.000 0.305 211 N C -1.519 174.195 175.510 0.340 0.000 1.103 211 N CA -0.601 52.520 53.050 0.118 0.000 0.791 211 N CB 2.173 40.718 38.487 0.097 0.000 1.356 211 N HN 1.022 nan 8.380 nan 0.000 0.486 212 A N 0.376 123.363 122.820 0.278 0.000 2.365 212 A HA 0.801 5.121 4.320 -0.000 0.000 0.318 212 A C -0.922 176.794 177.584 0.220 0.000 1.091 212 A CA -0.556 51.687 52.037 0.342 0.000 0.763 212 A CB 0.763 20.043 19.000 0.466 0.000 1.248 212 A HN 0.491 nan 8.150 nan 0.000 0.442 213 S N 1.689 117.452 115.700 0.104 0.000 2.561 213 S HA 0.596 5.066 4.470 -0.000 0.000 0.303 213 S C -0.668 173.954 174.600 0.036 0.000 1.110 213 S CA -0.441 57.785 58.200 0.044 0.000 1.034 213 S CB 0.937 64.126 63.200 -0.017 0.000 1.010 213 S HN 0.582 nan 8.310 nan 0.000 0.482 214 L N 2.972 124.239 121.223 0.073 0.000 2.325 214 L HA 0.703 5.043 4.340 -0.000 0.000 0.279 214 L C -0.463 176.417 176.870 0.016 0.000 1.054 214 L CA -1.024 53.826 54.840 0.017 0.000 0.804 214 L CB 1.473 43.485 42.059 -0.078 0.000 1.200 214 L HN 0.509 nan 8.230 nan 0.000 0.436 215 V N -1.002 118.911 119.914 -0.003 0.000 2.444 215 V HA 0.449 4.569 4.120 -0.000 0.000 0.294 215 V C 0.189 176.305 176.094 0.037 0.000 1.022 215 V CA -0.705 61.604 62.300 0.015 0.000 0.850 215 V CB 1.084 32.903 31.823 -0.008 0.000 0.992 215 V HN 0.833 nan 8.190 nan 0.000 0.426 216 T N 1.204 115.817 114.554 0.098 0.000 2.901 216 T HA 0.289 4.639 4.350 -0.000 0.000 0.301 216 T C 0.993 175.744 174.700 0.085 0.000 1.012 216 T CA -0.152 62.024 62.100 0.127 0.000 1.135 216 T CB 0.948 69.965 68.868 0.247 0.000 0.936 216 T HN 0.783 nan 8.240 nan 0.000 0.539 217 K N 2.069 122.514 120.400 0.075 0.000 2.089 217 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 217 K C 1.707 178.339 176.600 0.054 0.000 1.048 217 K CA 2.077 58.397 56.287 0.055 0.000 0.926 217 K CB -0.854 31.678 32.500 0.053 0.000 0.714 217 K HN 0.952 nan 8.250 nan 0.000 0.448 218 D N 0.370 120.813 120.400 0.071 0.000 2.941 218 D HA 0.220 4.860 4.640 -0.000 0.000 0.236 218 D C 1.142 177.478 176.300 0.061 0.000 1.147 218 D CA 0.536 54.576 54.000 0.066 0.000 0.975 218 D CB -1.274 39.575 40.800 0.081 0.000 1.162 218 D HN 0.351 nan 8.370 nan 0.000 0.444 219 G N 0.046 108.870 108.800 0.040 0.000 2.826 219 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.235 219 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.235 219 G C 0.688 175.587 174.900 -0.001 0.000 1.159 219 G CA 0.557 45.666 45.100 0.017 0.000 0.756 219 G HN 0.668 nan 8.290 nan 0.000 0.525 220 E N 0.924 121.132 120.200 0.013 0.000 2.436 220 E HA 0.411 4.761 4.350 -0.000 0.000 0.262 220 E C 0.009 176.521 176.600 -0.146 0.000 1.063 220 E CA 0.535 56.892 56.400 -0.071 0.000 0.944 220 E CB 1.181 30.887 29.700 0.011 0.000 0.950 220 E HN 0.355 nan 8.360 nan 0.000 0.444 221 K N 2.823 122.976 120.400 -0.413 0.000 2.471 221 K HA 0.392 4.712 4.320 -0.000 0.000 0.252 221 K C -1.919 174.316 176.600 -0.608 0.000 0.938 221 K CA -0.578 55.504 56.287 -0.342 0.000 0.796 221 K CB 0.502 32.876 32.500 -0.210 0.000 1.161 221 K HN 0.447 nan 8.250 nan 0.000 0.425 222 Y N 1.000 121.207 120.300 -0.156 0.000 2.462 222 Y HA 0.518 5.068 4.550 -0.000 0.000 0.346 222 Y C 0.343 175.934 175.900 -0.515 0.000 0.976 222 Y CA -0.889 57.018 58.100 -0.322 0.000 1.044 222 Y CB 2.373 40.684 38.460 -0.249 0.000 1.230 222 Y HN 0.588 nan 8.280 nan 0.000 0.455 223 E N 3.194 123.047 120.200 -0.579 0.000 2.191 223 E HA 0.390 4.740 4.350 -0.000 0.000 0.263 223 E C -1.895 174.292 176.600 -0.687 0.000 0.881 223 E CA -0.647 55.468 56.400 -0.476 0.000 0.757 223 E CB 1.076 30.633 29.700 -0.239 0.000 1.147 223 E HN 0.523 nan 8.360 nan 0.000 0.414 224 F N 1.943 121.852 119.950 -0.068 0.000 2.426 224 F HA 0.277 4.804 4.527 -0.000 0.000 0.348 224 F C 0.743 176.510 175.800 -0.054 0.000 1.124 224 F CA -0.546 57.394 58.000 -0.100 0.000 1.008 224 F CB 1.579 40.518 39.000 -0.103 0.000 1.139 224 F HN 0.240 nan 8.300 nan 0.000 0.452 228 D N 1.545 121.931 120.400 -0.023 0.000 2.399 228 D HA 0.148 4.788 4.640 -0.000 0.000 0.241 228 D C 1.361 177.820 176.300 0.264 0.000 1.133 228 D CA 0.152 54.207 54.000 0.092 0.000 0.890 228 D CB 0.922 41.767 40.800 0.076 0.000 1.201 228 D HN 0.469 nan 8.370 nan 0.000 0.432 229 Q N 0.713 120.688 119.800 0.291 0.000 2.226 229 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 229 Q C 1.928 178.058 176.000 0.216 0.000 0.975 229 Q CA 1.560 57.572 55.803 0.348 0.000 0.866 229 Q CB -0.071 28.762 28.738 0.159 0.000 0.915 229 Q HN 0.798 nan 8.270 nan 0.000 0.440 230 T N -1.200 113.437 114.554 0.137 0.000 2.977 230 T HA -0.120 4.230 4.350 -0.000 0.000 0.271 230 T C 1.316 176.052 174.700 0.060 0.000 1.105 230 T CA 0.890 63.031 62.100 0.068 0.000 1.116 230 T CB 0.011 68.900 68.868 0.036 0.000 0.878 230 T HN 0.137 nan 8.240 nan 0.000 0.509 231 E N 0.196 120.483 120.200 0.145 0.000 2.285 231 E HA -0.008 4.342 4.350 -0.000 0.000 0.194 231 E C 1.564 178.211 176.600 0.078 0.000 0.997 231 E CA 0.499 56.960 56.400 0.101 0.000 0.845 231 E CB -0.557 29.246 29.700 0.172 0.000 0.782 231 E HN 0.755 nan 8.360 nan 0.000 0.491 232 Y N 2.209 122.521 120.300 0.019 0.000 2.114 232 Y HA -0.316 4.234 4.550 -0.000 0.000 0.282 232 Y C 2.302 178.055 175.900 -0.244 0.000 1.165 232 Y CA 1.832 59.777 58.100 -0.257 0.000 1.148 232 Y CB -0.536 37.480 38.460 -0.740 0.000 0.972 232 Y HN 0.036 nan 8.280 nan 0.000 0.504 233 A N 0.837 123.491 122.820 -0.276 0.000 1.882 233 A HA -0.368 3.952 4.320 -0.000 0.000 0.220 233 A C 2.248 179.580 177.584 -0.421 0.000 1.253 233 A CA 2.870 54.718 52.037 -0.316 0.000 0.664 233 A CB -0.944 17.953 19.000 -0.172 0.000 0.838 233 A HN 0.599 nan 8.150 nan 0.000 0.460 234 K N -0.606 119.511 120.400 -0.472 0.000 1.991 234 K HA -0.131 4.189 4.320 -0.000 0.000 0.212 234 K C 1.890 178.120 176.600 -0.617 0.000 1.049 234 K CA 1.797 57.653 56.287 -0.718 0.000 0.932 234 K CB -0.530 31.161 32.500 -1.349 0.000 0.717 234 K HN 0.616 nan 8.250 nan 0.000 0.441 235 I N 1.186 121.439 120.570 -0.529 0.000 2.423 235 I HA -0.265 3.905 4.170 -0.000 0.000 0.254 235 I C 2.048 178.079 176.117 -0.142 0.000 1.151 235 I CA 1.125 62.257 61.300 -0.280 0.000 1.421 235 I CB -0.438 37.529 38.000 -0.055 0.000 1.079 235 I HN 0.211 nan 8.210 nan 0.000 0.431 236 D N 1.261 121.422 120.400 -0.399 0.000 2.084 236 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 236 D C 1.760 177.998 176.300 -0.104 0.000 0.981 236 D CA 1.397 55.206 54.000 -0.318 0.000 0.841 236 D CB -0.007 40.382 40.800 -0.685 0.000 0.997 236 D HN 0.139 nan 8.370 nan 0.000 0.454 237 D N -0.566 119.750 120.400 -0.141 0.000 2.157 237 D HA -0.253 4.387 4.640 -0.000 0.000 0.191 237 D C 1.882 178.205 176.300 0.038 0.000 1.004 237 D CA 1.015 54.981 54.000 -0.055 0.000 0.854 237 D CB -0.766 39.987 40.800 -0.079 0.000 0.936 237 D HN 0.387 nan 8.370 nan 0.000 0.446 238 Y N 1.015 121.305 120.300 -0.016 0.000 2.081 238 Y HA -0.254 4.296 4.550 -0.000 0.000 0.280 238 Y C 2.414 178.375 175.900 0.102 0.000 1.163 238 Y CA 1.504 59.665 58.100 0.102 0.000 1.135 238 Y CB -0.274 38.313 38.460 0.212 0.000 0.970 238 Y HN -0.142 nan 8.280 nan 0.000 0.498 239 V N 0.530 120.658 119.914 0.357 0.000 2.719 239 V HA -0.150 3.970 4.120 -0.000 0.000 0.252 239 V C 2.429 178.596 176.094 0.122 0.000 1.065 239 V CA 1.961 64.429 62.300 0.280 0.000 1.086 239 V CB -0.763 31.231 31.823 0.285 0.000 0.700 239 V HN 0.558 nan 8.190 nan 0.000 0.467 240 K N 0.267 120.712 120.400 0.075 0.000 1.969 240 K HA -0.218 4.102 4.320 -0.000 0.000 0.216 240 K C 2.107 178.709 176.600 0.003 0.000 1.048 240 K CA 1.941 58.248 56.287 0.033 0.000 0.948 240 K CB -0.977 31.529 32.500 0.010 0.000 0.726 240 K HN 0.563 nan 8.250 nan 0.000 0.442 241 R N 0.256 120.739 120.500 -0.029 0.000 2.113 241 R HA -0.135 4.205 4.340 -0.000 0.000 0.244 241 R C 2.532 178.782 176.300 -0.083 0.000 1.142 241 R CA 1.681 57.743 56.100 -0.064 0.000 0.953 241 R CB -0.249 29.992 30.300 -0.098 0.000 0.860 241 R HN 0.278 nan 8.270 nan 0.000 0.438 242 K N 1.006 121.333 120.400 -0.122 0.000 2.209 242 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 242 K C 1.096 177.684 176.600 -0.020 0.000 1.048 242 K CA 1.024 57.252 56.287 -0.099 0.000 0.940 242 K CB -0.104 32.325 32.500 -0.118 0.000 0.729 242 K HN 0.288 nan 8.250 nan 0.000 0.451 245 K N 0.000 120.397 120.400 -0.006 0.000 2.780 245 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 245 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 245 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543