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 3kyg_1_A DATA FIRST_RESID 21 DATA SEQUENCE SKTVSTINST DALAMVEHSS ELTLSITTPV GTKFVCRTPF IGTHTDKFLL DATA SEQUENCE VEMPKISADD LQYFFQEGFW MNIRAISPRG EGALIHFRSQ LMHILQEPVP DATA SEQUENCE MAFLSIPNTM QVSQRRKEPR FELNLAGKVL FDEHRGDCEL RDLSRSGCRF DATA SEQUENCE ITPPLGKTYQ VGDLVALEIF SDLRGTKTFP PLTGKICNLQ RSLHHARYGL DATA SEQUENCE EFNEEGRNNA KNLLAQLKFN GTKLTLN 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.599 174.600 -0.002 0.000 1.055 21 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 21 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 22 K N 2.708 123.108 120.400 0.000 0.000 2.156 22 K HA 0.565 4.907 4.320 0.036 0.000 0.271 22 K C -0.950 175.652 176.600 0.004 0.000 0.995 22 K CA -0.028 56.261 56.287 0.003 0.000 0.890 22 K CB 1.416 33.922 32.500 0.009 0.000 1.073 22 K HN 0.342 nan 8.250 nan 0.000 0.454 23 T N 1.253 115.809 114.554 0.003 0.000 2.794 23 T HA 0.263 4.635 4.350 0.036 0.000 0.280 23 T C -0.560 174.146 174.700 0.010 0.000 0.987 23 T CA -0.619 61.484 62.100 0.004 0.000 0.993 23 T CB 1.685 70.553 68.868 0.000 0.000 0.939 23 T HN 0.298 nan 8.240 nan 0.000 0.449 24 V N 3.675 123.596 119.914 0.012 0.000 2.513 24 V HA 0.883 5.024 4.120 0.036 0.000 0.299 24 V C -0.456 175.649 176.094 0.018 0.000 1.035 24 V CA -0.176 62.136 62.300 0.020 0.000 0.889 24 V CB 1.390 33.222 31.823 0.016 0.000 0.988 24 V HN 1.122 nan 8.190 nan 0.000 0.440 25 S N 3.493 119.208 115.700 0.025 0.000 2.656 25 S HA 0.592 5.084 4.470 0.036 0.000 0.273 25 S C -0.628 173.991 174.600 0.031 0.000 1.168 25 S CA -0.732 57.482 58.200 0.023 0.000 0.817 25 S CB 1.863 65.074 63.200 0.018 0.000 1.146 25 S HN 0.750 nan 8.310 nan 0.000 0.475 26 T N 2.340 116.912 114.554 0.029 0.000 2.743 26 T HA 0.584 4.956 4.350 0.036 0.000 0.293 26 T C -0.476 174.240 174.700 0.028 0.000 0.945 26 T CA -0.374 61.745 62.100 0.033 0.000 1.030 26 T CB -0.020 68.866 68.868 0.030 0.000 0.912 26 T HN 0.492 nan 8.240 nan 0.000 0.483 27 I N 3.255 123.839 120.570 0.025 0.000 2.646 27 I HA 0.338 4.529 4.170 0.036 0.000 0.299 27 I C 0.289 176.409 176.117 0.005 0.000 1.036 27 I CA -1.543 59.766 61.300 0.015 0.000 1.074 27 I CB 1.610 39.615 38.000 0.008 0.000 1.258 27 I HN 0.683 nan 8.210 nan 0.000 0.430 28 N N 2.074 120.776 118.700 0.003 0.000 2.454 28 N HA 0.025 4.787 4.740 0.036 0.000 0.254 28 N C 0.631 176.124 175.510 -0.028 0.000 1.228 28 N CA -0.068 52.978 53.050 -0.007 0.000 0.900 28 N CB 0.624 39.109 38.487 -0.002 0.000 1.089 28 N HN 0.444 nan 8.380 nan 0.000 0.449 29 S N 1.141 116.811 115.700 -0.050 0.000 2.402 29 S HA -0.197 4.295 4.470 0.036 0.000 0.233 29 S C 1.467 176.016 174.600 -0.084 0.000 1.030 29 S CA 1.651 59.788 58.200 -0.104 0.000 1.003 29 S CB -0.588 62.534 63.200 -0.130 0.000 0.813 29 S HN 0.778 nan 8.310 nan 0.000 0.477 30 T N 2.116 116.645 114.554 -0.041 0.000 2.674 30 T HA -0.108 4.264 4.350 0.036 0.000 0.265 30 T C 1.426 176.120 174.700 -0.011 0.000 1.039 30 T CA 1.486 63.576 62.100 -0.017 0.000 1.150 30 T CB -0.482 68.384 68.868 -0.002 0.000 0.864 30 T HN 0.337 nan 8.240 nan 0.000 0.427 31 D N 1.084 121.478 120.400 -0.010 0.000 2.178 31 D HA 0.067 4.729 4.640 0.036 0.000 0.202 31 D C 2.289 178.580 176.300 -0.016 0.000 0.974 31 D CA 0.994 54.993 54.000 -0.003 0.000 0.841 31 D CB -0.423 40.380 40.800 0.005 0.000 0.953 31 D HN 0.392 nan 8.370 nan 0.000 0.478 32 A N 0.751 123.548 122.820 -0.039 0.000 1.855 32 A HA -0.089 4.252 4.320 0.036 0.000 0.215 32 A C 2.300 179.840 177.584 -0.074 0.000 1.191 32 A CA 0.829 52.831 52.037 -0.058 0.000 0.613 32 A CB -0.802 18.144 19.000 -0.090 0.000 0.829 32 A HN 0.202 nan 8.150 nan 0.000 0.442 33 L N -0.672 120.495 121.223 -0.094 0.000 2.275 33 L HA -0.123 4.239 4.340 0.036 0.000 0.215 33 L C 2.843 179.735 176.870 0.036 0.000 1.119 33 L CA 0.683 55.479 54.840 -0.073 0.000 0.790 33 L CB -0.439 41.582 42.059 -0.063 0.000 0.919 33 L HN 0.457 nan 8.230 nan 0.000 0.443 34 A N -0.261 122.577 122.820 0.030 0.000 2.121 34 A HA -0.113 4.229 4.320 0.036 0.000 0.218 34 A C 2.173 179.784 177.584 0.044 0.000 1.154 34 A CA 1.050 53.118 52.037 0.052 0.000 0.679 34 A CB -0.347 18.674 19.000 0.034 0.000 0.795 34 A HN 0.403 nan 8.150 nan 0.000 0.458 35 M N -0.460 119.152 119.600 0.020 0.000 2.541 35 M HA 0.076 4.578 4.480 0.036 0.000 0.252 35 M C -0.273 176.039 176.300 0.021 0.000 1.125 35 M CA 0.328 55.635 55.300 0.011 0.000 1.091 35 M CB 0.235 32.830 32.600 -0.008 0.000 1.420 35 M HN 0.045 nan 8.290 nan 0.000 0.486 36 V N 1.428 121.368 119.914 0.044 0.000 2.439 36 V HA 0.158 4.300 4.120 0.036 0.000 0.282 36 V C 0.167 176.382 176.094 0.201 0.000 1.039 36 V CA -0.824 61.519 62.300 0.071 0.000 0.913 36 V CB 1.194 32.982 31.823 -0.057 0.000 0.983 36 V HN 0.201 nan 8.190 nan 0.000 0.460 37 E N 2.889 123.173 120.200 0.139 0.000 2.338 37 E HA 0.224 4.595 4.350 0.036 0.000 0.272 37 E C -0.210 176.494 176.600 0.173 0.000 1.029 37 E CA -0.395 56.051 56.400 0.078 0.000 0.872 37 E CB 0.600 30.273 29.700 -0.045 0.000 1.015 37 E HN 0.906 nan 8.360 nan 0.000 0.417 38 H N 0.552 119.673 119.070 0.084 0.000 2.929 38 H HA 0.065 4.643 4.556 0.037 0.000 0.358 38 H C 0.367 175.684 175.328 -0.019 0.000 1.111 38 H CA 0.190 56.152 56.048 -0.143 0.000 1.409 38 H CB 0.702 30.294 29.762 -0.284 0.000 1.373 38 H HN 0.520 nan 8.280 nan 0.000 0.610 39 S N -0.896 114.871 115.700 0.111 0.000 2.691 39 S HA -0.276 4.216 4.470 0.036 0.000 0.262 39 S C 0.537 175.199 174.600 0.102 0.000 1.284 39 S CA 1.030 59.294 58.200 0.105 0.000 1.372 39 S CB -2.241 61.011 63.200 0.087 0.000 1.693 39 S HN 1.233 nan 8.310 nan 0.000 0.647 40 S N 1.220 117.012 115.700 0.152 0.000 2.600 40 S HA 0.479 4.971 4.470 0.036 0.000 0.265 40 S C -0.192 174.486 174.600 0.129 0.000 1.325 40 S CA -0.513 57.755 58.200 0.114 0.000 1.002 40 S CB 1.082 64.343 63.200 0.102 0.000 0.921 40 S HN 0.442 nan 8.310 nan 0.000 0.554 41 E N 0.605 120.844 120.200 0.064 0.000 2.289 41 E HA 0.360 4.732 4.350 0.036 0.000 0.278 41 E C -1.024 175.591 176.600 0.025 0.000 1.032 41 E CA -0.454 55.974 56.400 0.046 0.000 0.854 41 E CB 0.402 30.111 29.700 0.015 0.000 1.046 41 E HN 0.589 nan 8.360 nan 0.000 0.409 42 L N 3.306 124.547 121.223 0.030 0.000 2.325 42 L HA 0.396 4.758 4.340 0.036 0.000 0.278 42 L C -0.214 176.639 176.870 -0.029 0.000 1.023 42 L CA -0.820 54.016 54.840 -0.007 0.000 0.811 42 L CB 2.093 44.167 42.059 0.024 0.000 1.249 42 L HN 0.527 nan 8.230 nan 0.000 0.431 43 T N 3.595 118.109 114.554 -0.067 0.000 2.772 43 T HA 0.540 4.912 4.350 0.036 0.000 0.288 43 T C -0.429 174.217 174.700 -0.089 0.000 0.994 43 T CA -0.430 61.623 62.100 -0.077 0.000 0.951 43 T CB 0.980 69.798 68.868 -0.082 0.000 0.933 43 T HN 0.093 nan 8.240 nan 0.000 0.447 44 L N 3.260 124.442 121.223 -0.068 0.000 2.272 44 L HA 0.484 4.846 4.340 0.036 0.000 0.289 44 L C 0.333 177.167 176.870 -0.061 0.000 1.032 44 L CA -0.063 54.753 54.840 -0.040 0.000 0.810 44 L CB 1.560 43.661 42.059 0.069 0.000 1.205 44 L HN 0.552 nan 8.230 nan 0.000 0.422 45 S N 4.643 120.312 115.700 -0.050 0.000 2.474 45 S HA 0.721 5.213 4.470 0.036 0.000 0.321 45 S C -0.259 174.343 174.600 0.004 0.000 1.080 45 S CA -0.401 57.769 58.200 -0.050 0.000 1.106 45 S CB 0.712 63.882 63.200 -0.050 0.000 0.984 45 S HN 0.333 nan 8.310 nan 0.000 0.464 46 I N 2.366 122.955 120.570 0.032 0.000 2.530 46 I HA 0.455 4.647 4.170 0.036 0.000 0.297 46 I C -0.213 175.922 176.117 0.030 0.000 1.011 46 I CA -0.386 60.968 61.300 0.089 0.000 1.107 46 I CB 2.307 40.462 38.000 0.259 0.000 1.285 46 I HN 0.397 nan 8.210 nan 0.000 0.436 47 T N 2.749 117.300 114.554 -0.004 0.000 2.890 47 T HA 0.330 4.701 4.350 0.036 0.000 0.295 47 T C 0.008 174.641 174.700 -0.111 0.000 0.993 47 T CA -0.727 61.350 62.100 -0.039 0.000 0.979 47 T CB 1.227 70.073 68.868 -0.037 0.000 0.967 47 T HN 0.762 nan 8.240 nan 0.000 0.441 48 T N 1.377 115.883 114.554 -0.080 0.000 2.788 48 T HA 0.291 4.662 4.350 0.036 0.000 0.287 48 T C -1.587 173.033 174.700 -0.134 0.000 1.007 48 T CA -1.565 60.425 62.100 -0.183 0.000 1.005 48 T CB 0.428 69.351 68.868 0.092 0.000 1.012 48 T HN 0.099 nan 8.240 nan 0.000 0.530 49 P HA -0.095 nan 4.420 nan 0.000 0.217 49 P C 1.451 178.748 177.300 -0.004 0.000 1.148 49 P CA 1.098 64.166 63.100 -0.053 0.000 0.834 49 P CB -0.268 31.431 31.700 -0.002 0.000 0.783 50 V N -5.427 114.504 119.914 0.028 0.000 3.649 50 V HA 0.458 4.600 4.120 0.036 0.000 0.275 50 V C 1.387 177.498 176.094 0.028 0.000 1.281 50 V CA 0.598 62.922 62.300 0.039 0.000 1.143 50 V CB -0.966 30.897 31.823 0.066 0.000 0.892 50 V HN 0.301 nan 8.190 nan 0.000 0.441 51 G N 0.141 108.950 108.800 0.014 0.000 2.141 51 G HA2 -0.225 3.757 3.960 0.036 0.000 0.231 51 G HA3 -0.225 3.757 3.960 0.036 0.000 0.231 51 G C 0.121 175.030 174.900 0.015 0.000 0.984 51 G CA 0.129 45.232 45.100 0.005 0.000 0.660 51 G HN 0.666 nan 8.290 nan 0.000 0.525 52 T N 2.448 117.032 114.554 0.050 0.000 2.834 52 T HA 0.448 4.820 4.350 0.036 0.000 0.298 52 T C 0.425 175.112 174.700 -0.021 0.000 0.966 52 T CA 0.051 62.185 62.100 0.057 0.000 1.141 52 T CB 1.326 70.312 68.868 0.197 0.000 0.905 52 T HN 0.167 nan 8.240 nan 0.000 0.535 53 K N 2.732 123.095 120.400 -0.061 0.000 2.172 53 K HA 0.528 4.870 4.320 0.036 0.000 0.276 53 K C -0.800 175.707 176.600 -0.156 0.000 1.013 53 K CA -0.472 55.763 56.287 -0.086 0.000 0.913 53 K CB 1.084 33.551 32.500 -0.055 0.000 1.055 53 K HN 0.587 nan 8.250 nan 0.000 0.461 54 F N 1.483 121.217 119.950 -0.360 0.000 2.608 54 F HA 0.388 4.937 4.527 0.037 0.000 0.309 54 F C -1.529 174.166 175.800 -0.175 0.000 1.103 54 F CA -0.910 56.832 58.000 -0.430 0.000 0.954 54 F CB 1.440 39.892 39.000 -0.914 0.000 1.267 54 F HN 0.149 nan 8.300 nan 0.000 0.444 55 V N 4.465 123.855 119.914 -0.873 0.000 2.656 55 V HA 0.684 4.825 4.120 0.036 0.000 0.307 55 V C -0.735 174.793 176.094 -0.943 0.000 1.051 55 V CA -0.682 61.217 62.300 -0.669 0.000 0.893 55 V CB 1.641 33.261 31.823 -0.339 0.000 0.999 55 V HN 1.125 nan 8.190 nan 0.000 0.426 56 C N 3.440 122.404 119.300 -0.559 0.000 3.173 56 C HA 0.894 5.376 4.460 0.036 0.000 0.310 56 C C -0.774 174.120 174.990 -0.160 0.000 1.306 56 C CA -1.133 57.669 59.018 -0.360 0.000 1.426 56 C CB 1.936 29.527 27.740 -0.249 0.000 1.800 56 C HN 0.929 nan 8.230 nan 0.000 0.470 57 R N 0.510 120.950 120.500 -0.101 0.000 2.740 57 R HA 0.891 5.252 4.340 0.036 0.000 0.282 57 R C -0.767 175.520 176.300 -0.022 0.000 0.969 57 R CA -0.145 55.923 56.100 -0.053 0.000 0.918 57 R CB 2.229 32.498 30.300 -0.051 0.000 1.175 57 R HN 0.955 nan 8.270 nan 0.000 0.464 58 T N 1.874 116.432 114.554 0.007 0.000 2.886 58 T HA 0.370 4.742 4.350 0.036 0.000 0.330 58 T C -2.893 171.844 174.700 0.061 0.000 1.488 58 T CA -1.600 60.515 62.100 0.025 0.000 1.054 58 T CB 1.905 70.787 68.868 0.024 0.000 1.348 58 T HN 0.211 nan 8.240 nan 0.000 0.489 59 P HA 0.301 nan 4.420 nan 0.000 0.271 59 P C -1.053 176.358 177.300 0.184 0.000 1.216 59 P CA -0.404 62.762 63.100 0.110 0.000 0.776 59 P CB 0.138 31.881 31.700 0.072 0.000 0.881 60 F N 4.020 123.994 119.950 0.041 0.000 2.456 60 F HA 0.210 4.759 4.527 0.036 0.000 0.358 60 F C 0.684 176.518 175.800 0.056 0.000 1.095 60 F CA -0.207 57.826 58.000 0.056 0.000 1.216 60 F CB 0.037 39.079 39.000 0.069 0.000 1.125 60 F HN 0.280 nan 8.300 nan 0.000 0.549 61 I N 3.244 123.749 120.570 -0.109 0.000 2.681 61 I HA 0.338 4.530 4.170 0.036 0.000 0.247 61 I C 1.281 176.992 176.117 -0.677 0.000 1.091 61 I CA 0.791 61.914 61.300 -0.295 0.000 1.442 61 I CB -0.213 37.690 38.000 -0.162 0.000 1.219 61 I HN 0.777 nan 8.210 nan 0.000 0.451 62 G N -0.005 108.400 108.800 -0.658 0.000 2.336 62 G HA2 0.323 4.305 3.960 0.036 0.000 0.286 62 G HA3 0.323 4.305 3.960 0.036 0.000 0.286 62 G C -1.191 173.710 174.900 0.001 0.000 1.269 62 G CA 0.008 44.742 45.100 -0.611 0.000 0.873 62 G HN 0.126 nan 8.290 nan 0.000 0.494 63 T N -2.551 112.050 114.554 0.078 0.000 2.893 63 T HA 0.644 5.016 4.350 0.036 0.000 0.291 63 T C -1.037 173.759 174.700 0.161 0.000 1.028 63 T CA -0.658 61.557 62.100 0.191 0.000 0.995 63 T CB 2.080 71.068 68.868 0.201 0.000 1.051 63 T HN 0.879 nan 8.240 nan 0.000 0.470 64 H N 3.415 122.587 119.070 0.170 0.000 2.556 64 H HA 0.356 4.934 4.556 0.037 0.000 0.310 64 H C 1.226 176.621 175.328 0.112 0.000 1.057 64 H CA 0.910 57.049 56.048 0.152 0.000 1.264 64 H CB 0.394 30.299 29.762 0.239 0.000 1.404 64 H HN 1.215 nan 8.280 nan 0.000 0.462 65 T N 2.538 117.116 114.554 0.041 0.000 13.443 65 T HA -0.374 3.998 4.350 0.036 0.000 0.405 65 T C 0.783 175.546 174.700 0.106 0.000 1.454 65 T CA 1.814 63.969 62.100 0.091 0.000 2.265 65 T CB -1.167 67.808 68.868 0.178 0.000 2.683 65 T HN 0.708 nan 8.240 nan 0.000 0.391 66 D N 0.599 121.053 120.400 0.090 0.000 2.535 66 D HA 0.281 4.943 4.640 0.036 0.000 0.229 66 D C 1.231 177.519 176.300 -0.021 0.000 1.238 66 D CA -0.292 53.729 54.000 0.035 0.000 0.824 66 D CB 0.107 40.912 40.800 0.008 0.000 1.045 66 D HN 0.767 nan 8.370 nan 0.000 0.500 67 K N -0.529 119.864 120.400 -0.012 0.000 2.128 67 K HA 0.180 4.522 4.320 0.036 0.000 0.202 67 K C -0.219 176.039 176.600 -0.570 0.000 1.050 67 K CA 0.717 56.821 56.287 -0.306 0.000 0.966 67 K CB 0.385 32.716 32.500 -0.281 0.000 0.759 67 K HN 0.035 nan 8.250 nan 0.000 0.454 68 F N -0.028 120.035 119.950 0.189 0.000 2.613 68 F HA 0.292 4.841 4.527 0.036 0.000 0.310 68 F C -0.952 174.982 175.800 0.225 0.000 1.085 68 F CA -1.400 56.740 58.000 0.232 0.000 0.945 68 F CB 1.292 40.523 39.000 0.386 0.000 1.298 68 F HN -0.251 nan 8.300 nan 0.000 0.455 69 L N 3.599 125.075 121.223 0.422 0.000 2.265 69 L HA 0.684 5.046 4.340 0.036 0.000 0.289 69 L C -1.498 175.532 176.870 0.268 0.000 1.033 69 L CA -0.333 54.706 54.840 0.331 0.000 0.814 69 L CB 0.472 42.700 42.059 0.282 0.000 1.203 69 L HN 0.439 nan 8.230 nan 0.000 0.423 70 L N 6.473 127.801 121.223 0.176 0.000 2.289 70 L HA 0.718 5.080 4.340 0.036 0.000 0.285 70 L C -0.138 176.753 176.870 0.035 0.000 1.049 70 L CA -0.249 54.541 54.840 -0.083 0.000 0.804 70 L CB 1.721 43.648 42.059 -0.220 0.000 1.195 70 L HN 0.578 nan 8.230 nan 0.000 0.428 71 V N -0.737 119.164 119.914 -0.023 0.000 3.040 71 V HA 0.613 4.755 4.120 0.036 0.000 0.312 71 V C -0.272 175.822 176.094 -0.000 0.000 1.115 71 V CA -0.995 61.349 62.300 0.073 0.000 0.998 71 V CB 1.854 33.768 31.823 0.152 0.000 1.042 71 V HN 0.718 nan 8.190 nan 0.000 0.433 72 E N 2.158 122.371 120.200 0.022 0.000 2.360 72 E HA 0.264 4.636 4.350 0.036 0.000 0.269 72 E C -0.301 176.301 176.600 0.003 0.000 1.022 72 E CA -0.432 55.966 56.400 -0.004 0.000 0.887 72 E CB 1.102 30.804 29.700 0.004 0.000 0.990 72 E HN 0.729 nan 8.360 nan 0.000 0.426 73 M N 6.364 125.958 119.600 -0.010 0.000 2.303 73 M HA 0.087 4.589 4.480 0.036 0.000 0.350 73 M C -2.219 174.033 176.300 -0.079 0.000 1.518 73 M CA -1.502 53.780 55.300 -0.030 0.000 1.070 73 M CB 0.407 32.999 32.600 -0.012 0.000 1.910 73 M HN 0.197 nan 8.290 nan 0.000 0.458 74 P HA 0.068 nan 4.420 nan 0.000 0.272 74 P C -1.283 175.948 177.300 -0.114 0.000 1.223 74 P CA -0.045 62.978 63.100 -0.128 0.000 0.784 74 P CB 0.337 31.937 31.700 -0.167 0.000 0.923 75 K N 2.802 123.171 120.400 -0.052 0.000 2.150 75 K HA 0.274 4.616 4.320 0.036 0.000 0.261 75 K C 0.479 177.080 176.600 0.001 0.000 1.127 75 K CA -0.180 56.090 56.287 -0.027 0.000 0.989 75 K CB -0.522 31.973 32.500 -0.009 0.000 1.475 75 K HN 0.482 nan 8.250 nan 0.000 0.391 76 I N -1.710 118.853 120.570 -0.013 0.000 2.982 76 I HA 0.427 4.619 4.170 0.036 0.000 0.312 76 I C 0.531 176.659 176.117 0.018 0.000 1.041 76 I CA -1.030 60.301 61.300 0.052 0.000 1.053 76 I CB 1.716 39.761 38.000 0.076 0.000 1.248 76 I HN 0.197 nan 8.210 nan 0.000 0.471 77 S N 2.265 117.982 115.700 0.028 0.000 2.634 77 S HA 0.471 4.963 4.470 0.036 0.000 0.261 77 S C 1.178 175.763 174.600 -0.024 0.000 1.271 77 S CA -0.104 58.097 58.200 0.002 0.000 0.985 77 S CB 1.363 64.567 63.200 0.007 0.000 0.968 77 S HN 0.958 nan 8.310 nan 0.000 0.568 78 A N 0.534 123.341 122.820 -0.022 0.000 1.933 78 A HA -0.055 4.287 4.320 0.036 0.000 0.218 78 A C 1.744 179.300 177.584 -0.047 0.000 1.175 78 A CA 1.823 53.841 52.037 -0.031 0.000 0.628 78 A CB -1.283 17.704 19.000 -0.022 0.000 0.814 78 A HN 0.877 nan 8.150 nan 0.000 0.444 79 D N 0.044 120.424 120.400 -0.034 0.000 2.117 79 D HA -0.101 4.561 4.640 0.036 0.000 0.198 79 D C 1.410 177.624 176.300 -0.144 0.000 0.982 79 D CA 1.268 55.264 54.000 -0.007 0.000 0.828 79 D CB -0.215 40.576 40.800 -0.016 0.000 0.967 79 D HN 0.356 nan 8.370 nan 0.000 0.464 80 D N -0.119 120.151 120.400 -0.217 0.000 2.116 80 D HA -0.159 4.503 4.640 0.036 0.000 0.193 80 D C 2.076 178.258 176.300 -0.196 0.000 0.998 80 D CA 0.529 54.320 54.000 -0.349 0.000 0.836 80 D CB -0.434 40.268 40.800 -0.163 0.000 0.951 80 D HN 0.164 nan 8.370 nan 0.000 0.449 81 L N 0.758 121.936 121.223 -0.074 0.000 2.046 81 L HA -0.178 4.184 4.340 0.036 0.000 0.208 81 L C 2.281 179.113 176.870 -0.063 0.000 1.077 81 L CA 1.785 56.637 54.840 0.020 0.000 0.747 81 L CB -0.670 41.393 42.059 0.007 0.000 0.896 81 L HN 0.015 nan 8.230 nan 0.000 0.432 82 Q N -1.717 117.982 119.800 -0.167 0.000 2.050 82 Q HA -0.244 4.118 4.340 0.036 0.000 0.202 82 Q C 2.018 177.747 176.000 -0.452 0.000 0.980 82 Q CA 2.340 57.949 55.803 -0.324 0.000 0.840 82 Q CB -0.263 28.233 28.738 -0.404 0.000 0.898 82 Q HN 0.662 nan 8.270 nan 0.000 0.424 83 Y N -1.966 118.134 120.300 -0.334 0.000 2.476 83 Y HA 0.017 4.589 4.550 0.036 0.000 0.283 83 Y C 1.161 177.066 175.900 0.009 0.000 1.109 83 Y CA 0.337 58.250 58.100 -0.312 0.000 1.246 83 Y CB 0.517 38.584 38.460 -0.656 0.000 1.068 83 Y HN 0.143 nan 8.280 nan 0.000 0.552 84 F N -3.548 116.561 119.950 0.266 0.000 2.724 84 F HA 0.259 4.808 4.527 0.037 0.000 0.306 84 F C 0.135 176.230 175.800 0.491 0.000 1.100 84 F CA -0.803 57.422 58.000 0.374 0.000 1.255 84 F CB -0.046 38.983 39.000 0.049 0.000 1.072 84 F HN -0.183 nan 8.300 nan 0.000 0.589 85 F N 2.106 122.175 119.950 0.198 0.000 2.564 85 F HA 0.424 4.973 4.527 0.036 0.000 0.329 85 F C -0.119 175.576 175.800 -0.175 0.000 1.458 85 F CA -0.623 57.437 58.000 0.100 0.000 1.117 85 F CB 0.026 39.104 39.000 0.130 0.000 1.383 85 F HN -0.185 nan 8.300 nan 0.000 0.571 86 Q N 1.199 120.599 119.800 -0.666 0.000 2.230 86 Q HA 0.308 4.670 4.340 0.036 0.000 0.253 86 Q C -0.276 175.343 176.000 -0.634 0.000 0.919 86 Q CA -1.016 54.319 55.803 -0.779 0.000 0.908 86 Q CB 1.720 29.697 28.738 -1.268 0.000 1.245 86 Q HN 0.301 nan 8.270 nan 0.000 0.437 87 E N 0.230 120.196 120.200 -0.390 0.000 2.452 87 E HA 0.153 4.525 4.350 0.036 0.000 0.261 87 E C 0.871 177.311 176.600 -0.267 0.000 0.987 87 E CA 1.542 57.763 56.400 -0.300 0.000 0.926 87 E CB 0.250 29.822 29.700 -0.214 0.000 0.934 87 E HN 0.858 nan 8.360 nan 0.000 0.452 88 G N 1.965 110.637 108.800 -0.212 0.000 2.258 88 G HA2 -0.256 3.726 3.960 0.036 0.000 0.233 88 G HA3 -0.256 3.726 3.960 0.036 0.000 0.233 88 G C -0.057 174.887 174.900 0.073 0.000 1.006 88 G CA -0.463 44.586 45.100 -0.084 0.000 0.620 88 G HN 0.363 nan 8.290 nan 0.000 0.511 89 F N 0.762 120.623 119.950 -0.149 0.000 2.471 89 F HA 0.604 5.153 4.527 0.036 0.000 0.353 89 F C 0.752 176.449 175.800 -0.171 0.000 1.113 89 F CA -1.455 56.511 58.000 -0.056 0.000 1.262 89 F CB 0.239 39.215 39.000 -0.039 0.000 1.146 89 F HN 0.116 nan 8.300 nan 0.000 0.578 90 W N 4.881 126.254 121.300 0.121 0.000 2.448 90 W HA 0.677 5.359 4.660 0.036 0.000 0.339 90 W C -0.089 176.447 176.519 0.027 0.000 1.124 90 W CA -0.524 56.854 57.345 0.054 0.000 1.262 90 W CB 1.127 30.601 29.460 0.024 0.000 1.251 90 W HN 0.311 nan 8.180 nan 0.000 0.597 91 M N 1.098 120.823 119.600 0.208 0.000 2.682 91 M HA 0.515 5.016 4.480 0.036 0.000 0.272 91 M C -1.498 174.826 176.300 0.039 0.000 1.232 91 M CA -1.015 54.349 55.300 0.107 0.000 0.849 91 M CB 1.777 34.420 32.600 0.072 0.000 1.695 91 M HN 0.173 nan 8.290 nan 0.000 0.481 92 N N 1.597 120.287 118.700 -0.015 0.000 2.438 92 N HA 0.712 5.474 4.740 0.036 0.000 0.282 92 N C -1.411 173.981 175.510 -0.197 0.000 1.037 92 N CA -0.187 52.809 53.050 -0.091 0.000 0.942 92 N CB 1.820 40.288 38.487 -0.032 0.000 1.136 92 N HN 0.639 nan 8.380 nan 0.000 0.481 93 I N 0.999 121.303 120.570 -0.445 0.000 2.509 93 I HA 0.403 4.595 4.170 0.036 0.000 0.293 93 I C 0.140 175.957 176.117 -0.500 0.000 1.020 93 I CA -0.817 60.144 61.300 -0.565 0.000 1.088 93 I CB 2.404 39.824 38.000 -0.968 0.000 1.267 93 I HN 0.203 nan 8.210 nan 0.000 0.430 94 R N 4.609 124.933 120.500 -0.294 0.000 2.494 94 R HA 0.859 5.221 4.340 0.036 0.000 0.305 94 R C -1.431 174.753 176.300 -0.193 0.000 0.959 94 R CA -0.340 55.576 56.100 -0.306 0.000 0.864 94 R CB 1.894 32.011 30.300 -0.305 0.000 1.159 94 R HN 0.789 nan 8.270 nan 0.000 0.446 95 A N 5.079 127.803 122.820 -0.160 0.000 2.413 95 A HA 0.677 5.019 4.320 0.036 0.000 0.307 95 A C -1.112 176.404 177.584 -0.112 0.000 1.087 95 A CA -0.860 51.116 52.037 -0.101 0.000 0.750 95 A CB 1.249 20.207 19.000 -0.070 0.000 1.296 95 A HN 0.566 nan 8.150 nan 0.000 0.423 96 I N 0.374 120.898 120.570 -0.077 0.000 2.797 96 I HA 0.639 4.831 4.170 0.036 0.000 0.307 96 I C 0.288 176.384 176.117 -0.035 0.000 1.033 96 I CA -0.534 60.732 61.300 -0.057 0.000 1.071 96 I CB 1.662 39.636 38.000 -0.042 0.000 1.255 96 I HN 0.584 nan 8.210 nan 0.000 0.445 97 S N 4.809 120.493 115.700 -0.027 0.000 2.532 97 S HA 0.622 5.113 4.470 0.036 0.000 0.299 97 S C -2.198 172.393 174.600 -0.016 0.000 1.105 97 S CA -1.198 56.992 58.200 -0.016 0.000 1.018 97 S CB 1.979 65.169 63.200 -0.016 0.000 1.021 97 S HN 0.520 nan 8.310 nan 0.000 0.483 98 P HA 0.174 nan 4.420 nan 0.000 0.262 98 P C -0.334 176.956 177.300 -0.017 0.000 1.304 98 P CA -0.281 62.809 63.100 -0.016 0.000 0.859 98 P CB 0.100 31.790 31.700 -0.018 0.000 1.310 99 R N 0.732 121.222 120.500 -0.016 0.000 2.489 99 R HA 0.327 4.689 4.340 0.036 0.000 0.287 99 R C 1.449 177.737 176.300 -0.021 0.000 1.053 99 R CA 0.806 56.895 56.100 -0.019 0.000 1.036 99 R CB -0.291 29.998 30.300 -0.018 0.000 0.966 99 R HN 0.139 nan 8.270 nan 0.000 0.432 100 G N 2.688 111.474 108.800 -0.024 0.000 2.622 100 G HA2 -0.371 3.611 3.960 0.036 0.000 0.307 100 G HA3 -0.371 3.611 3.960 0.036 0.000 0.307 100 G C 0.513 175.401 174.900 -0.021 0.000 1.226 100 G CA 0.264 45.349 45.100 -0.025 0.000 0.997 100 G HN 0.643 nan 8.290 nan 0.000 0.551 101 E N 2.671 122.859 120.200 -0.019 0.000 2.502 101 E HA 0.372 4.744 4.350 0.036 0.000 0.194 101 E C 1.335 177.927 176.600 -0.013 0.000 1.062 101 E CA 1.262 57.653 56.400 -0.016 0.000 0.867 101 E CB -0.226 29.466 29.700 -0.015 0.000 0.888 101 E HN 2.045 nan 8.360 nan 0.000 0.510 102 G N 0.496 109.287 108.800 -0.014 0.000 2.712 102 G HA2 0.150 4.131 3.960 0.036 0.000 0.686 102 G HA3 0.150 4.131 3.960 0.036 0.000 0.686 102 G C -0.703 174.191 174.900 -0.010 0.000 1.181 102 G CA -0.498 44.594 45.100 -0.013 0.000 0.762 102 G HN 0.411 nan 8.290 nan 0.000 0.641 103 A N 1.197 124.011 122.820 -0.011 0.000 2.566 103 A HA 0.942 5.283 4.320 0.036 0.000 0.292 103 A C -0.456 177.121 177.584 -0.011 0.000 1.112 103 A CA -0.756 51.278 52.037 -0.005 0.000 0.707 103 A CB 1.509 20.506 19.000 -0.005 0.000 1.302 103 A HN 1.469 nan 8.150 nan 0.000 0.409 104 L N 0.956 122.181 121.223 0.003 0.000 2.329 104 L HA 0.577 4.939 4.340 0.036 0.000 0.279 104 L C -1.344 175.515 176.870 -0.019 0.000 1.014 104 L CA -0.691 54.128 54.840 -0.035 0.000 0.814 104 L CB 1.688 43.753 42.059 0.010 0.000 1.257 104 L HN 0.533 nan 8.230 nan 0.000 0.424 105 I N 2.289 122.801 120.570 -0.096 0.000 2.389 105 I HA 0.365 4.557 4.170 0.036 0.000 0.288 105 I C -0.190 175.902 176.117 -0.041 0.000 0.999 105 I CA -0.184 61.116 61.300 -0.001 0.000 1.129 105 I CB 1.118 39.125 38.000 0.011 0.000 1.288 105 I HN 0.390 nan 8.210 nan 0.000 0.444 106 H N 7.027 126.189 119.070 0.154 0.000 2.495 106 H HA 0.695 5.272 4.556 0.036 0.000 0.348 106 H C -0.964 174.519 175.328 0.257 0.000 1.113 106 H CA -0.398 55.723 56.048 0.122 0.000 1.195 106 H CB 2.108 31.894 29.762 0.040 0.000 1.521 106 H HN 0.550 nan 8.280 nan 0.000 0.509 107 F N -0.224 119.795 119.950 0.115 0.000 2.741 107 F HA 0.564 5.113 4.527 0.036 0.000 0.313 107 F C -1.341 174.522 175.800 0.105 0.000 1.153 107 F CA -1.278 56.776 58.000 0.090 0.000 0.931 107 F CB 1.814 40.847 39.000 0.055 0.000 1.335 107 F HN 0.249 nan 8.300 nan 0.000 0.460 108 R N 1.548 122.208 120.500 0.266 0.000 2.562 108 R HA 0.732 5.094 4.340 0.036 0.000 0.298 108 R C -1.401 175.131 176.300 0.385 0.000 0.961 108 R CA -0.492 55.734 56.100 0.210 0.000 0.881 108 R CB 1.932 32.369 30.300 0.229 0.000 1.159 108 R HN 1.013 nan 8.270 nan 0.000 0.450 109 S N 2.262 118.129 115.700 0.278 0.000 2.588 109 S HA 0.262 4.754 4.470 0.036 0.000 0.275 109 S C -1.646 172.864 174.600 -0.149 0.000 1.130 109 S CA -0.785 57.524 58.200 0.183 0.000 0.855 109 S CB 2.068 65.439 63.200 0.284 0.000 1.116 109 S HN 0.671 nan 8.310 nan 0.000 0.472 110 Q N 2.113 121.584 119.800 -0.548 0.000 2.293 110 Q HA 0.511 4.873 4.340 0.036 0.000 0.261 110 Q C -1.209 174.547 176.000 -0.407 0.000 0.960 110 Q CA -0.923 54.354 55.803 -0.876 0.000 0.882 110 Q CB 1.323 29.098 28.738 -1.605 0.000 1.275 110 Q HN 0.721 nan 8.270 nan 0.000 0.445 111 L N 5.033 126.052 121.223 -0.341 0.000 2.500 111 L HA 0.033 4.395 4.340 0.036 0.000 0.272 111 L C 0.178 176.880 176.870 -0.280 0.000 1.149 111 L CA 0.618 55.295 54.840 -0.271 0.000 0.897 111 L CB 0.542 42.358 42.059 -0.405 0.000 1.178 111 L HN 0.921 nan 8.230 nan 0.000 0.473 112 M N 3.602 123.071 119.600 -0.220 0.000 2.556 112 M HA 0.238 4.740 4.480 0.036 0.000 0.264 112 M C 0.186 175.971 176.300 -0.859 0.000 1.163 112 M CA 0.923 55.950 55.300 -0.455 0.000 1.186 112 M CB -0.482 31.984 32.600 -0.223 0.000 1.321 112 M HN 0.529 nan 8.290 nan 0.000 0.485 113 H N -1.013 118.038 119.070 -0.032 0.000 3.016 113 H HA 0.568 5.146 4.556 0.036 0.000 0.362 113 H C -1.155 174.245 175.328 0.119 0.000 1.233 113 H CA -0.706 55.309 56.048 -0.054 0.000 1.124 113 H CB 2.267 31.859 29.762 -0.283 0.000 1.850 113 H HN 0.034 nan 8.280 nan 0.000 0.549 114 I N 2.587 123.290 120.570 0.222 0.000 2.447 114 I HA 0.255 4.447 4.170 0.036 0.000 0.287 114 I C -0.654 175.577 176.117 0.190 0.000 1.023 114 I CA -0.336 61.106 61.300 0.236 0.000 1.083 114 I CB 2.023 40.134 38.000 0.185 0.000 1.245 114 I HN 0.113 nan 8.210 nan 0.000 0.434 115 L N 5.541 126.901 121.223 0.229 0.000 2.346 115 L HA 0.402 4.764 4.340 0.036 0.000 0.276 115 L C 0.401 177.335 176.870 0.107 0.000 1.006 115 L CA -0.434 54.499 54.840 0.154 0.000 0.817 115 L CB 2.224 44.412 42.059 0.216 0.000 1.272 115 L HN 0.552 nan 8.230 nan 0.000 0.421 116 Q N 0.585 120.423 119.800 0.063 0.000 2.391 116 Q HA 0.134 4.496 4.340 0.036 0.000 0.211 116 Q C -0.372 175.648 176.000 0.033 0.000 0.908 116 Q CA 0.839 56.667 55.803 0.042 0.000 0.920 116 Q CB 0.729 29.483 28.738 0.027 0.000 1.056 116 Q HN 0.398 nan 8.270 nan 0.000 0.523 117 E N -0.007 120.213 120.200 0.033 0.000 2.195 117 E HA 0.239 4.611 4.350 0.036 0.000 0.271 117 E C -1.959 174.661 176.600 0.033 0.000 0.923 117 E CA -1.875 54.539 56.400 0.023 0.000 0.790 117 E CB 1.346 31.052 29.700 0.010 0.000 1.155 117 E HN 0.041 nan 8.360 nan 0.000 0.402 118 P HA 0.070 nan 4.420 nan 0.000 0.245 118 P C 0.182 177.491 177.300 0.015 0.000 1.206 118 P CA 0.319 63.429 63.100 0.017 0.000 0.781 118 P CB 0.865 32.573 31.700 0.013 0.000 0.994 119 V N 0.305 120.232 119.914 0.022 0.000 3.048 119 V HA 0.416 4.558 4.120 0.036 0.000 0.303 119 V C -2.926 173.179 176.094 0.020 0.000 1.214 119 V CA -2.613 59.694 62.300 0.013 0.000 0.984 119 V CB 2.791 34.616 31.823 0.003 0.000 1.054 119 V HN -0.259 nan 8.190 nan 0.000 0.430 120 P HA 0.373 nan 4.420 nan 0.000 0.265 120 P C -0.915 176.389 177.300 0.006 0.000 1.222 120 P CA 0.477 63.589 63.100 0.019 0.000 0.767 120 P CB 0.112 31.816 31.700 0.007 0.000 0.801 121 M N 2.438 122.052 119.600 0.023 0.000 2.531 121 M HA 0.701 5.203 4.480 0.036 0.000 0.286 121 M C -0.793 175.507 176.300 0.002 0.000 1.232 121 M CA -0.809 54.455 55.300 -0.061 0.000 0.877 121 M CB 2.867 35.346 32.600 -0.202 0.000 1.726 121 M HN 0.149 nan 8.290 nan 0.000 0.463 122 A N 1.716 124.503 122.820 -0.055 0.000 2.355 122 A HA 0.916 5.258 4.320 0.036 0.000 0.317 122 A C -1.681 175.836 177.584 -0.113 0.000 1.094 122 A CA -0.470 51.633 52.037 0.111 0.000 0.764 122 A CB 0.738 19.930 19.000 0.320 0.000 1.230 122 A HN 0.711 nan 8.150 nan 0.000 0.448 123 F N 1.842 121.821 119.950 0.048 0.000 2.402 123 F HA 0.565 5.114 4.527 0.037 0.000 0.355 123 F C -0.104 175.752 175.800 0.093 0.000 1.123 123 F CA -0.283 57.732 58.000 0.025 0.000 1.021 123 F CB 1.592 40.447 39.000 -0.241 0.000 1.160 123 F HN 0.343 nan 8.300 nan 0.000 0.451 124 L N 2.398 123.816 121.223 0.326 0.000 2.330 124 L HA 0.557 4.918 4.340 0.036 0.000 0.271 124 L C 0.233 177.289 176.870 0.310 0.000 1.013 124 L CA -0.891 54.092 54.840 0.237 0.000 0.816 124 L CB 2.020 44.192 42.059 0.188 0.000 1.287 124 L HN 0.630 nan 8.230 nan 0.000 0.435 125 S N 1.135 116.922 115.700 0.146 0.000 2.593 125 S HA 0.519 5.011 4.470 0.036 0.000 0.269 125 S C -0.290 174.376 174.600 0.110 0.000 1.334 125 S CA -0.559 57.691 58.200 0.083 0.000 1.015 125 S CB 0.523 63.697 63.200 -0.044 0.000 0.912 125 S HN 0.412 nan 8.310 nan 0.000 0.541 126 I N 3.020 123.617 120.570 0.046 0.000 2.328 126 I HA 0.338 4.530 4.170 0.036 0.000 0.287 126 I C -1.905 174.232 176.117 0.034 0.000 1.012 126 I CA -2.262 59.051 61.300 0.022 0.000 1.195 126 I CB 1.471 39.462 38.000 -0.015 0.000 1.350 126 I HN 0.576 nan 8.210 nan 0.000 0.464 127 P HA 0.196 nan 4.420 nan 0.000 0.274 127 P C -0.102 177.223 177.300 0.042 0.000 1.246 127 P CA -0.369 62.798 63.100 0.112 0.000 0.795 127 P CB 1.017 32.836 31.700 0.199 0.000 1.006 128 N N -0.647 118.083 118.700 0.051 0.000 2.223 128 N HA -0.050 4.712 4.740 0.036 0.000 0.185 128 N C 1.023 176.541 175.510 0.012 0.000 1.016 128 N CA 1.322 54.386 53.050 0.024 0.000 0.863 128 N CB -0.341 38.163 38.487 0.029 0.000 0.983 128 N HN 0.670 nan 8.380 nan 0.000 0.429 129 T N -2.836 111.735 114.554 0.029 0.000 2.865 129 T HA 0.743 5.115 4.350 0.036 0.000 0.294 129 T C -0.510 174.217 174.700 0.044 0.000 1.119 129 T CA -0.904 61.210 62.100 0.023 0.000 1.007 129 T CB 2.437 71.325 68.868 0.034 0.000 1.225 129 T HN -0.152 nan 8.240 nan 0.000 0.515 130 M N 0.919 120.543 119.600 0.040 0.000 2.575 130 M HA 0.447 4.949 4.480 0.036 0.000 0.284 130 M C -1.242 175.117 176.300 0.097 0.000 1.253 130 M CA -1.041 54.317 55.300 0.096 0.000 0.861 130 M CB 2.658 35.274 32.600 0.027 0.000 1.733 130 M HN 0.485 nan 8.290 nan 0.000 0.462 131 Q N 1.933 121.821 119.800 0.147 0.000 2.278 131 Q HA 0.566 4.927 4.340 0.036 0.000 0.257 131 Q C -1.119 174.963 176.000 0.137 0.000 0.928 131 Q CA -0.334 55.542 55.803 0.121 0.000 0.932 131 Q CB 1.927 30.735 28.738 0.115 0.000 1.221 131 Q HN 0.513 nan 8.270 nan 0.000 0.434 132 V N 1.767 121.734 119.914 0.088 0.000 2.495 132 V HA 0.427 4.569 4.120 0.036 0.000 0.298 132 V C -0.167 175.966 176.094 0.066 0.000 1.031 132 V CA -0.659 61.685 62.300 0.074 0.000 0.871 132 V CB 1.984 33.829 31.823 0.035 0.000 0.988 132 V HN 0.660 nan 8.190 nan 0.000 0.432 133 S N 5.314 121.061 115.700 0.077 0.000 2.474 133 S HA 0.668 5.160 4.470 0.036 0.000 0.321 133 S C -0.456 174.163 174.600 0.032 0.000 1.080 133 S CA -0.795 57.439 58.200 0.056 0.000 1.106 133 S CB 1.128 64.375 63.200 0.078 0.000 0.984 133 S HN 0.868 nan 8.310 nan 0.000 0.464 134 Q N 1.954 121.764 119.800 0.015 0.000 2.553 134 Q HA 0.562 4.924 4.340 0.036 0.000 0.293 134 Q C -0.024 175.973 176.000 -0.004 0.000 1.038 134 Q CA -1.181 54.623 55.803 0.002 0.000 0.777 134 Q CB 0.918 29.653 28.738 -0.006 0.000 1.487 134 Q HN 0.163 nan 8.270 nan 0.000 0.426 135 R N 0.283 120.776 120.500 -0.011 0.000 2.115 135 R HA 0.120 4.482 4.340 0.036 0.000 0.226 135 R C 0.206 176.494 176.300 -0.020 0.000 1.100 135 R CA 0.753 56.845 56.100 -0.014 0.000 0.980 135 R CB -0.240 30.050 30.300 -0.017 0.000 0.875 135 R HN 0.563 nan 8.270 nan 0.000 0.445 136 R N 2.056 122.540 120.500 -0.027 0.000 2.401 136 R HA 0.001 4.363 4.340 0.036 0.000 0.299 136 R C 1.372 177.654 176.300 -0.030 0.000 1.064 136 R CA 0.153 56.231 56.100 -0.036 0.000 1.000 136 R CB 0.517 30.786 30.300 -0.051 0.000 0.973 136 R HN 0.210 nan 8.270 nan 0.000 0.438 137 K N 2.045 122.429 120.400 -0.027 0.000 2.432 137 K HA -0.053 4.289 4.320 0.036 0.000 0.196 137 K C 0.032 176.621 176.600 -0.018 0.000 1.038 137 K CA 0.833 57.110 56.287 -0.016 0.000 0.986 137 K CB 0.252 32.746 32.500 -0.009 0.000 0.782 137 K HN 0.701 nan 8.250 nan 0.000 0.485 138 E N 0.537 120.716 120.200 -0.036 0.000 2.423 138 E HA 0.372 4.744 4.350 0.036 0.000 0.280 138 E C -2.970 173.566 176.600 -0.108 0.000 1.030 138 E CA -2.226 54.147 56.400 -0.045 0.000 0.812 138 E CB 1.256 30.945 29.700 -0.018 0.000 1.313 138 E HN -0.141 nan 8.360 nan 0.000 0.456 139 P HA 0.296 nan 4.420 nan 0.000 0.276 139 P C -1.033 175.952 177.300 -0.525 0.000 1.244 139 P CA -0.570 62.325 63.100 -0.342 0.000 0.801 139 P CB 0.867 32.319 31.700 -0.412 0.000 1.006 140 R N 0.998 121.193 120.500 -0.509 0.000 2.494 140 R HA 0.505 4.867 4.340 0.036 0.000 0.305 140 R C -0.722 175.290 176.300 -0.480 0.000 0.959 140 R CA -0.558 55.297 56.100 -0.408 0.000 0.864 140 R CB 1.073 31.263 30.300 -0.184 0.000 1.159 140 R HN 0.361 nan 8.270 nan 0.000 0.446 141 F N 1.747 121.696 119.950 -0.002 0.000 2.410 141 F HA 0.227 4.776 4.527 0.037 0.000 0.349 141 F C 1.069 176.840 175.800 -0.047 0.000 1.117 141 F CA -0.692 57.288 58.000 -0.032 0.000 1.104 141 F CB 0.946 39.896 39.000 -0.083 0.000 1.122 141 F HN 0.217 nan 8.300 nan 0.000 0.483 142 E N 4.055 124.326 120.200 0.117 0.000 2.404 142 E HA 0.476 4.848 4.350 0.036 0.000 0.261 142 E C -0.737 175.880 176.600 0.029 0.000 1.074 142 E CA -0.059 56.377 56.400 0.060 0.000 0.917 142 E CB 1.165 30.898 29.700 0.055 0.000 0.965 142 E HN 0.491 nan 8.360 nan 0.000 0.433 143 L N -0.541 120.701 121.223 0.031 0.000 3.133 143 L HA 0.404 4.766 4.340 0.036 0.000 0.280 143 L C -1.178 175.721 176.870 0.047 0.000 1.009 143 L CA -0.877 53.975 54.840 0.020 0.000 0.982 143 L CB 0.710 42.769 42.059 0.001 0.000 1.530 143 L HN 0.266 nan 8.230 nan 0.000 0.394 144 N N 1.155 119.888 118.700 0.055 0.000 2.727 144 N HA 0.585 5.347 4.740 0.036 0.000 0.252 144 N C -1.661 173.905 175.510 0.093 0.000 1.283 144 N CA -0.102 52.993 53.050 0.075 0.000 0.782 144 N CB 1.729 40.257 38.487 0.068 0.000 1.199 144 N HN 0.599 nan 8.380 nan 0.000 0.520 145 L N 1.287 122.573 121.223 0.106 0.000 2.298 145 L HA 0.606 4.968 4.340 0.036 0.000 0.284 145 L C 0.711 177.665 176.870 0.140 0.000 1.013 145 L CA -0.814 54.107 54.840 0.134 0.000 0.824 145 L CB 1.583 43.728 42.059 0.144 0.000 1.221 145 L HN 0.249 nan 8.230 nan 0.000 0.418 146 A N 2.609 125.541 122.820 0.186 0.000 2.425 146 A HA 0.749 5.090 4.320 0.036 0.000 0.242 146 A C 0.562 178.198 177.584 0.087 0.000 1.077 146 A CA 0.699 52.864 52.037 0.213 0.000 0.781 146 A CB 0.480 19.684 19.000 0.341 0.000 1.020 146 A HN 0.868 nan 8.150 nan 0.000 0.494 147 G N 0.749 109.467 108.800 -0.137 0.000 2.427 147 G HA2 0.542 4.524 3.960 0.036 0.000 0.306 147 G HA3 0.542 4.524 3.960 0.036 0.000 0.306 147 G C -1.685 172.954 174.900 -0.434 0.000 1.280 147 G CA -0.739 43.981 45.100 -0.634 0.000 0.837 147 G HN 0.621 nan 8.290 nan 0.000 0.482 148 K N -0.386 119.760 120.400 -0.423 0.000 2.375 148 K HA 0.678 5.020 4.320 0.036 0.000 0.249 148 K C -1.161 175.321 176.600 -0.196 0.000 0.942 148 K CA -0.806 55.356 56.287 -0.208 0.000 0.806 148 K CB 2.469 34.872 32.500 -0.162 0.000 1.227 148 K HN 0.790 nan 8.250 nan 0.000 0.430 149 V N 3.847 123.686 119.914 -0.125 0.000 2.357 149 V HA 0.346 4.488 4.120 0.036 0.000 0.284 149 V C -0.819 175.227 176.094 -0.080 0.000 1.018 149 V CA -0.904 61.271 62.300 -0.209 0.000 0.841 149 V CB 1.091 32.745 31.823 -0.281 0.000 0.991 149 V HN 0.539 nan 8.190 nan 0.000 0.437 150 L N 8.211 129.377 121.223 -0.096 0.000 2.276 150 L HA 0.640 5.002 4.340 0.036 0.000 0.286 150 L C -1.207 175.707 176.870 0.074 0.000 1.061 150 L CA -0.150 54.688 54.840 -0.004 0.000 0.807 150 L CB 1.089 43.124 42.059 -0.039 0.000 1.177 150 L HN 0.868 nan 8.230 nan 0.000 0.429 151 F N 4.567 124.492 119.950 -0.041 0.000 2.623 151 F HA 0.210 4.761 4.527 0.039 0.000 0.323 151 F C 0.318 176.144 175.800 0.043 0.000 1.158 151 F CA -0.644 57.348 58.000 -0.014 0.000 1.030 151 F CB 0.932 39.952 39.000 0.033 0.000 1.280 151 F HN 0.696 nan 8.300 nan 0.000 0.474 152 D N 4.653 124.671 120.400 -0.637 0.000 2.751 152 D HA -0.247 4.415 4.640 0.036 0.000 0.233 152 D C 0.356 176.378 176.300 -0.462 0.000 1.149 152 D CA 2.024 55.665 54.000 -0.597 0.000 0.682 152 D CB -0.508 39.818 40.800 -0.790 0.000 1.068 152 D HN 0.907 nan 8.370 nan 0.000 0.429 153 E N -2.903 117.079 120.200 -0.362 0.000 4.028 153 E HA -0.257 4.115 4.350 0.036 0.000 0.343 153 E C -0.171 176.131 176.600 -0.496 0.000 0.700 153 E CA 1.005 57.152 56.400 -0.421 0.000 1.288 153 E CB -0.722 28.685 29.700 -0.489 0.000 1.677 153 E HN 0.596 nan 8.360 nan 0.000 0.424 154 H N -0.054 119.011 119.070 -0.008 0.000 2.524 154 H HA 0.519 5.095 4.556 0.033 0.000 0.353 154 H C 0.230 175.607 175.328 0.082 0.000 1.136 154 H CA -0.531 55.542 56.048 0.041 0.000 1.193 154 H CB 1.124 30.920 29.762 0.057 0.000 1.558 154 H HN -0.008 nan 8.280 nan 0.000 0.515 155 R N 0.815 121.434 120.500 0.199 0.000 2.514 155 R HA 0.603 4.965 4.340 0.036 0.000 0.301 155 R C 0.162 176.554 176.300 0.153 0.000 0.962 155 R CA -0.827 55.356 56.100 0.139 0.000 0.882 155 R CB 2.098 32.447 30.300 0.080 0.000 1.143 155 R HN 0.736 nan 8.270 nan 0.000 0.452 156 G N 0.791 109.685 108.800 0.157 0.000 2.658 156 G HA2 0.288 4.270 3.960 0.036 0.000 0.292 156 G HA3 0.288 4.270 3.960 0.036 0.000 0.292 156 G C -1.147 173.833 174.900 0.133 0.000 1.320 156 G CA -0.554 44.646 45.100 0.167 0.000 0.933 156 G HN 0.407 nan 8.290 nan 0.000 0.476 157 D N -0.745 119.740 120.400 0.143 0.000 2.283 157 D HA 0.510 5.172 4.640 0.036 0.000 0.248 157 D C 0.339 176.738 176.300 0.166 0.000 1.072 157 D CA 0.291 54.371 54.000 0.133 0.000 0.929 157 D CB 1.634 42.519 40.800 0.142 0.000 1.182 157 D HN 0.680 nan 8.370 nan 0.000 0.433 158 C N -0.350 119.032 119.300 0.136 0.000 3.318 158 C HA 0.750 5.232 4.460 0.036 0.000 0.322 158 C C -0.978 174.110 174.990 0.163 0.000 1.398 158 C CA -0.870 58.271 59.018 0.206 0.000 1.339 158 C CB 1.749 29.591 27.740 0.169 0.000 1.668 158 C HN 0.729 nan 8.230 nan 0.000 0.462 159 E N 0.974 121.304 120.200 0.216 0.000 2.260 159 E HA 0.541 4.913 4.350 0.036 0.000 0.266 159 E C -1.627 175.093 176.600 0.201 0.000 0.887 159 E CA -0.580 55.923 56.400 0.171 0.000 0.777 159 E CB 1.559 31.352 29.700 0.154 0.000 1.205 159 E HN 0.770 nan 8.360 nan 0.000 0.414 160 L N 4.645 125.961 121.223 0.156 0.000 2.455 160 L HA 0.209 4.571 4.340 0.036 0.000 0.272 160 L C 0.851 177.804 176.870 0.139 0.000 1.174 160 L CA 0.419 55.358 54.840 0.165 0.000 0.869 160 L CB 0.496 42.623 42.059 0.113 0.000 1.130 160 L HN 0.631 nan 8.230 nan 0.000 0.474 161 R N 1.696 122.278 120.500 0.137 0.000 2.257 161 R HA 0.258 4.620 4.340 0.036 0.000 0.195 161 R C -0.666 175.675 176.300 0.068 0.000 0.921 161 R CA 0.297 56.451 56.100 0.089 0.000 1.069 161 R CB -0.031 30.310 30.300 0.069 0.000 1.115 161 R HN 0.889 nan 8.270 nan 0.000 0.571 162 D N -0.785 119.660 120.400 0.074 0.000 2.655 162 D HA 0.396 5.058 4.640 0.036 0.000 0.229 162 D C -1.248 175.099 176.300 0.079 0.000 1.229 162 D CA -0.752 53.284 54.000 0.059 0.000 0.807 162 D CB 1.334 42.144 40.800 0.017 0.000 1.514 162 D HN -0.150 nan 8.370 nan 0.000 0.444 163 L N 1.003 122.288 121.223 0.103 0.000 2.464 163 L HA 0.773 5.135 4.340 0.036 0.000 0.266 163 L C -1.006 175.967 176.870 0.172 0.000 0.965 163 L CA -0.019 54.910 54.840 0.149 0.000 0.833 163 L CB 1.862 44.024 42.059 0.171 0.000 1.296 163 L HN 0.847 nan 8.230 nan 0.000 0.405 164 S N 3.527 119.309 115.700 0.137 0.000 2.745 164 S HA 0.626 5.117 4.470 0.036 0.000 0.306 164 S C 0.699 175.435 174.600 0.227 0.000 1.137 164 S CA -0.902 57.367 58.200 0.116 0.000 0.900 164 S CB 1.746 64.930 63.200 -0.026 0.000 1.176 164 S HN 0.657 nan 8.310 nan 0.000 0.520 165 R N 0.273 120.888 120.500 0.192 0.000 2.189 165 R HA 0.071 4.433 4.340 0.036 0.000 0.223 165 R C 1.052 177.521 176.300 0.282 0.000 1.092 165 R CA 1.229 57.455 56.100 0.210 0.000 0.989 165 R CB -0.415 29.971 30.300 0.142 0.000 0.876 165 R HN 0.642 nan 8.270 nan 0.000 0.457 166 S N -0.941 114.872 115.700 0.188 0.000 2.540 166 S HA 0.257 4.749 4.470 0.036 0.000 0.222 166 S C 0.501 174.984 174.600 -0.195 0.000 1.008 166 S CA 0.122 58.412 58.200 0.150 0.000 0.939 166 S CB 1.589 64.814 63.200 0.042 0.000 0.865 166 S HN 0.503 nan 8.310 nan 0.000 0.499 167 G N 0.349 108.826 108.800 -0.539 0.000 2.561 167 G HA2 0.543 4.525 3.960 0.036 0.000 0.310 167 G HA3 0.543 4.525 3.960 0.036 0.000 0.310 167 G C -1.404 173.008 174.900 -0.813 0.000 1.292 167 G CA -0.046 44.304 45.100 -1.249 0.000 0.811 167 G HN 0.653 nan 8.290 nan 0.000 0.482 168 C N -1.509 117.482 119.300 -0.516 0.000 3.295 168 C HA 0.929 5.411 4.460 0.036 0.000 0.341 168 C C -0.798 174.200 174.990 0.014 0.000 1.418 168 C CA -1.081 57.874 59.018 -0.106 0.000 1.240 168 C CB 1.294 29.092 27.740 0.097 0.000 1.562 168 C HN 1.190 nan 8.230 nan 0.000 0.457 169 R N 0.613 121.169 120.500 0.092 0.000 2.534 169 R HA 0.830 5.192 4.340 0.036 0.000 0.301 169 R C -1.168 175.272 176.300 0.234 0.000 0.961 169 R CA -0.330 55.829 56.100 0.098 0.000 0.871 169 R CB 1.272 31.582 30.300 0.017 0.000 1.170 169 R HN 1.045 nan 8.270 nan 0.000 0.446 170 F N 3.798 123.797 119.950 0.081 0.000 2.613 170 F HA 0.640 5.188 4.527 0.035 0.000 0.310 170 F C -1.192 174.712 175.800 0.174 0.000 1.085 170 F CA -1.373 56.692 58.000 0.108 0.000 0.945 170 F CB 1.246 40.302 39.000 0.093 0.000 1.298 170 F HN 0.429 nan 8.300 nan 0.000 0.455 171 I N 0.490 121.220 120.570 0.267 0.000 2.846 171 I HA 0.949 5.140 4.170 0.036 0.000 0.307 171 I C -0.869 175.443 176.117 0.326 0.000 1.053 171 I CA -0.778 60.629 61.300 0.178 0.000 1.050 171 I CB 2.485 40.547 38.000 0.104 0.000 1.239 171 I HN 0.914 nan 8.210 nan 0.000 0.439 172 T N 0.582 115.311 114.554 0.291 0.000 2.865 172 T HA 0.648 5.019 4.350 0.036 0.000 0.294 172 T C -2.987 171.830 174.700 0.195 0.000 1.119 172 T CA -1.996 60.283 62.100 0.297 0.000 1.007 172 T CB 1.397 70.503 68.868 0.397 0.000 1.225 172 T HN 0.467 nan 8.240 nan 0.000 0.515 173 P HA 0.227 nan 4.420 nan 0.000 0.271 173 P C -1.628 175.725 177.300 0.089 0.000 1.220 173 P CA -1.384 61.783 63.100 0.111 0.000 0.768 173 P CB 0.348 32.105 31.700 0.095 0.000 0.848 174 P HA -0.111 nan 4.420 nan 0.000 0.223 174 P C 0.733 178.032 177.300 -0.003 0.000 1.144 174 P CA 1.376 64.487 63.100 0.019 0.000 0.783 174 P CB 0.155 31.841 31.700 -0.023 0.000 0.771 175 L N -1.780 119.446 121.223 0.005 0.000 2.592 175 L HA 0.244 4.606 4.340 0.036 0.000 0.227 175 L C 1.731 178.601 176.870 0.001 0.000 1.127 175 L CA -0.180 54.656 54.840 -0.007 0.000 0.884 175 L CB -0.594 41.461 42.059 -0.007 0.000 1.065 175 L HN -0.041 nan 8.230 nan 0.000 0.457 176 G N 0.192 109.005 108.800 0.021 0.000 2.516 176 G HA2 0.133 4.115 3.960 0.036 0.000 0.276 176 G HA3 0.133 4.115 3.960 0.036 0.000 0.276 176 G C -0.316 174.569 174.900 -0.026 0.000 1.390 176 G CA -0.447 44.666 45.100 0.022 0.000 1.050 176 G HN -0.019 nan 8.290 nan 0.000 0.519 177 K N -0.282 120.093 120.400 -0.042 0.000 2.485 177 K HA 0.265 4.606 4.320 0.036 0.000 0.277 177 K C 0.577 176.919 176.600 -0.431 0.000 0.990 177 K CA 0.416 56.609 56.287 -0.155 0.000 0.994 177 K CB 0.131 32.599 32.500 -0.054 0.000 0.906 177 K HN 0.622 nan 8.250 nan 0.000 0.488 178 T N 1.020 115.302 114.554 -0.452 0.000 2.945 178 T HA 0.537 4.909 4.350 0.036 0.000 0.286 178 T C -0.743 173.472 174.700 -0.809 0.000 1.025 178 T CA -0.691 61.117 62.100 -0.486 0.000 1.039 178 T CB 0.571 69.364 68.868 -0.125 0.000 1.068 178 T HN 0.378 nan 8.240 nan 0.000 0.497 179 Y N -0.344 119.950 120.300 -0.010 0.000 2.562 179 Y HA 0.628 5.191 4.550 0.023 0.000 0.343 179 Y C 0.342 176.234 175.900 -0.012 0.000 1.025 179 Y CA -1.247 56.716 58.100 -0.228 0.000 1.082 179 Y CB 1.825 39.920 38.460 -0.608 0.000 1.264 179 Y HN 0.799 nan 8.280 nan 0.000 0.478 180 Q N 0.502 120.343 119.800 0.069 0.000 2.297 180 Q HA 0.610 4.972 4.340 0.036 0.000 0.268 180 Q C -1.261 174.778 176.000 0.064 0.000 1.045 180 Q CA -0.981 54.870 55.803 0.079 0.000 0.861 180 Q CB 2.074 30.850 28.738 0.064 0.000 1.344 180 Q HN 0.623 nan 8.270 nan 0.000 0.452 181 V N 2.556 122.509 119.914 0.066 0.000 2.617 181 V HA 0.136 4.278 4.120 0.036 0.000 0.304 181 V C 1.332 177.449 176.094 0.037 0.000 1.040 181 V CA 2.166 64.495 62.300 0.050 0.000 1.149 181 V CB 0.368 32.213 31.823 0.036 0.000 0.914 181 V HN 1.127 nan 8.190 nan 0.000 0.487 182 G N 3.932 112.749 108.800 0.029 0.000 2.258 182 G HA2 -0.197 3.785 3.960 0.036 0.000 0.233 182 G HA3 -0.197 3.785 3.960 0.036 0.000 0.233 182 G C 0.013 174.933 174.900 0.033 0.000 1.006 182 G CA 0.037 45.156 45.100 0.032 0.000 0.620 182 G HN 0.674 nan 8.290 nan 0.000 0.511 183 D N 0.496 120.898 120.400 0.003 0.000 2.472 183 D HA 0.366 5.028 4.640 0.036 0.000 0.237 183 D C 0.425 176.711 176.300 -0.024 0.000 1.141 183 D CA 0.037 54.024 54.000 -0.022 0.000 0.875 183 D CB 1.304 41.904 40.800 -0.333 0.000 1.192 183 D HN 0.323 nan 8.370 nan 0.000 0.450 184 L N 3.811 125.097 121.223 0.105 0.000 2.257 184 L HA 0.329 4.690 4.340 0.036 0.000 0.290 184 L C -0.435 176.494 176.870 0.099 0.000 1.044 184 L CA -0.401 54.490 54.840 0.084 0.000 0.810 184 L CB 0.913 43.035 42.059 0.106 0.000 1.193 184 L HN 0.220 nan 8.230 nan 0.000 0.425 185 V N 2.334 122.224 119.914 -0.039 0.000 3.158 185 V HA 1.047 5.189 4.120 0.036 0.000 0.315 185 V C -0.487 175.547 176.094 -0.099 0.000 1.148 185 V CA -0.375 61.864 62.300 -0.103 0.000 1.042 185 V CB 1.587 33.168 31.823 -0.403 0.000 1.101 185 V HN 0.990 nan 8.190 nan 0.000 0.448 186 A N 2.354 125.094 122.820 -0.134 0.000 2.359 186 A HA 0.823 5.165 4.320 0.036 0.000 0.303 186 A C -0.924 176.539 177.584 -0.201 0.000 1.066 186 A CA -0.649 51.312 52.037 -0.127 0.000 0.730 186 A CB 1.092 20.044 19.000 -0.080 0.000 1.211 186 A HN 0.984 nan 8.150 nan 0.000 0.439 187 L N 2.214 123.305 121.223 -0.220 0.000 2.264 187 L HA 0.412 4.773 4.340 0.036 0.000 0.289 187 L C -0.134 176.626 176.870 -0.183 0.000 1.044 187 L CA -0.217 54.460 54.840 -0.272 0.000 0.807 187 L CB 1.334 43.198 42.059 -0.324 0.000 1.192 187 L HN 0.728 nan 8.230 nan 0.000 0.425 188 E N 4.878 124.957 120.200 -0.203 0.000 2.063 188 E HA 0.369 4.741 4.350 0.036 0.000 0.265 188 E C -0.761 175.671 176.600 -0.280 0.000 0.919 188 E CA -0.543 55.746 56.400 -0.184 0.000 0.756 188 E CB 1.500 31.092 29.700 -0.179 0.000 1.120 188 E HN 0.354 nan 8.360 nan 0.000 0.414 189 I N 3.305 123.794 120.570 -0.135 0.000 2.342 189 I HA 0.180 4.372 4.170 0.036 0.000 0.291 189 I C 0.201 176.286 176.117 -0.054 0.000 1.010 189 I CA -0.814 60.431 61.300 -0.091 0.000 1.308 189 I CB -0.170 37.918 38.000 0.146 0.000 1.400 189 I HN 0.394 nan 8.210 nan 0.000 0.488 190 F N 4.422 124.373 119.950 0.002 0.000 2.593 190 F HA -0.037 4.513 4.527 0.039 0.000 0.393 190 F C 1.909 177.531 175.800 -0.296 0.000 1.037 190 F CA 0.191 58.119 58.000 -0.121 0.000 1.195 190 F CB -0.028 38.938 39.000 -0.056 0.000 1.034 190 F HN 0.575 nan 8.300 nan 0.000 0.552 191 S N -0.163 115.262 115.700 -0.458 0.000 2.446 191 S HA -0.016 4.476 4.470 0.036 0.000 0.225 191 S C 0.179 174.591 174.600 -0.315 0.000 1.016 191 S CA 0.335 57.924 58.200 -1.018 0.000 0.943 191 S CB -0.434 62.041 63.200 -1.208 0.000 0.786 191 S HN 0.667 nan 8.310 nan 0.000 0.508 192 D N 1.384 121.690 120.400 -0.156 0.000 2.374 192 D HA 0.279 4.941 4.640 0.036 0.000 0.239 192 D C 1.071 177.331 176.300 -0.067 0.000 0.991 192 D CA -1.097 52.852 54.000 -0.086 0.000 0.960 192 D CB 0.732 41.475 40.800 -0.096 0.000 1.284 192 D HN 0.075 nan 8.370 nan 0.000 0.512 193 L N -1.556 119.635 121.223 -0.053 0.000 2.675 193 L HA 0.227 4.589 4.340 0.036 0.000 0.239 193 L C 1.256 178.053 176.870 -0.121 0.000 1.151 193 L CA 0.534 55.339 54.840 -0.059 0.000 0.905 193 L CB -1.238 40.806 42.059 -0.025 0.000 1.057 193 L HN 0.492 nan 8.230 nan 0.000 0.435 194 R N 0.335 120.736 120.500 -0.166 0.000 2.432 194 R HA 0.276 4.638 4.340 0.036 0.000 0.260 194 R C 1.194 177.290 176.300 -0.339 0.000 0.935 194 R CA 0.623 56.608 56.100 -0.193 0.000 1.080 194 R CB 0.448 30.669 30.300 -0.131 0.000 1.155 194 R HN 0.494 nan 8.270 nan 0.000 0.531 195 G N 0.544 108.994 108.800 -0.584 0.000 2.720 195 G HA2 -0.526 3.456 3.960 0.036 0.000 0.293 195 G HA3 -0.526 3.456 3.960 0.036 0.000 0.293 195 G C 0.764 175.316 174.900 -0.580 0.000 1.256 195 G CA 1.711 46.059 45.100 -1.253 0.000 0.974 195 G HN 0.447 nan 8.290 nan 0.000 0.551 196 T N -0.713 113.664 114.554 -0.295 0.000 12.246 196 T HA -0.442 3.930 4.350 0.036 0.000 0.410 196 T C 1.127 175.855 174.700 0.047 0.000 1.451 196 T CA 3.924 65.981 62.100 -0.073 0.000 2.343 196 T CB -1.799 67.019 68.868 -0.083 0.000 2.798 196 T HN 2.062 nan 8.240 nan 0.000 0.792 197 K N 3.562 123.971 120.400 0.015 0.000 2.098 197 K HA 0.597 4.939 4.320 0.036 0.000 0.257 197 K C -0.159 176.469 176.600 0.046 0.000 0.999 197 K CA -0.342 55.954 56.287 0.014 0.000 0.924 197 K CB 1.470 33.932 32.500 -0.063 0.000 1.028 197 K HN 0.813 nan 8.250 nan 0.000 0.466 198 T N -1.060 113.472 114.554 -0.037 0.000 2.912 198 T HA 0.448 4.820 4.350 0.036 0.000 0.299 198 T C -0.354 174.271 174.700 -0.126 0.000 1.052 198 T CA -0.904 61.134 62.100 -0.104 0.000 0.996 198 T CB 0.489 69.316 68.868 -0.069 0.000 1.070 198 T HN 0.334 nan 8.240 nan 0.000 0.465 199 F N 1.871 121.811 119.950 -0.016 0.000 2.539 199 F HA 0.375 4.923 4.527 0.035 0.000 0.340 199 F C -1.822 173.942 175.800 -0.059 0.000 1.185 199 F CA -1.570 56.409 58.000 -0.034 0.000 1.333 199 F CB -0.404 38.569 39.000 -0.044 0.000 1.152 199 F HN 0.369 nan 8.300 nan 0.000 0.602 200 P HA -0.011 nan 4.420 nan 0.000 0.262 200 P C -2.323 174.974 177.300 -0.004 0.000 1.182 200 P CA -0.590 62.531 63.100 0.036 0.000 0.761 200 P CB -0.250 31.457 31.700 0.012 0.000 0.795 201 P HA -0.059 nan 4.420 nan 0.000 0.264 201 P C -0.730 176.490 177.300 -0.134 0.000 1.179 201 P CA 0.749 63.802 63.100 -0.078 0.000 0.763 201 P CB 0.564 32.220 31.700 -0.074 0.000 0.806 202 L N 3.305 124.438 121.223 -0.151 0.000 2.272 202 L HA 0.280 4.642 4.340 0.036 0.000 0.284 202 L C 1.097 177.910 176.870 -0.094 0.000 1.045 202 L CA -0.448 54.252 54.840 -0.235 0.000 0.842 202 L CB 0.597 42.565 42.059 -0.152 0.000 1.224 202 L HN 0.400 nan 8.230 nan 0.000 0.430 203 T N -0.361 114.139 114.554 -0.090 0.000 2.875 203 T HA 0.878 5.250 4.350 0.036 0.000 0.284 203 T C 0.252 175.038 174.700 0.143 0.000 0.995 203 T CA -0.518 61.587 62.100 0.008 0.000 1.060 203 T CB 2.435 71.291 68.868 -0.020 0.000 0.967 203 T HN 0.741 nan 8.240 nan 0.000 0.476 204 G N 1.347 110.221 108.800 0.123 0.000 2.342 204 G HA2 0.481 4.463 3.960 0.036 0.000 0.297 204 G HA3 0.481 4.463 3.960 0.036 0.000 0.297 204 G C -1.957 172.981 174.900 0.062 0.000 1.313 204 G CA -1.162 44.023 45.100 0.142 0.000 0.830 204 G HN 0.764 nan 8.290 nan 0.000 0.506 205 K N 0.196 120.624 120.400 0.046 0.000 2.156 205 K HA 0.523 4.865 4.320 0.036 0.000 0.254 205 K C -0.310 176.298 176.600 0.013 0.000 0.950 205 K CA -0.965 55.334 56.287 0.021 0.000 0.849 205 K CB 2.297 34.813 32.500 0.026 0.000 1.100 205 K HN 0.239 nan 8.250 nan 0.000 0.434 206 I N 2.190 122.761 120.570 0.001 0.000 2.581 206 I HA -0.120 4.072 4.170 0.036 0.000 0.285 206 I C 1.544 177.678 176.117 0.029 0.000 1.129 206 I CA 0.151 61.468 61.300 0.029 0.000 1.397 206 I CB 0.199 38.216 38.000 0.029 0.000 1.399 206 I HN 0.873 nan 8.210 nan 0.000 0.537 207 C N 6.913 126.226 119.300 0.021 0.000 2.518 207 C HA 0.175 4.657 4.460 0.036 0.000 0.283 207 C C 0.853 175.846 174.990 0.005 0.000 1.351 207 C CA 0.326 59.346 59.018 0.003 0.000 1.745 207 C CB -0.811 26.916 27.740 -0.022 0.000 2.107 207 C HN 0.952 nan 8.230 nan 0.000 0.502 208 N N 0.211 118.916 118.700 0.009 0.000 2.708 208 N HA 0.648 5.410 4.740 0.036 0.000 0.257 208 N C -1.260 174.240 175.510 -0.016 0.000 1.373 208 N CA -0.615 52.429 53.050 -0.009 0.000 0.843 208 N CB 1.254 39.718 38.487 -0.038 0.000 1.503 208 N HN 0.326 nan 8.380 nan 0.000 0.504 209 L N -3.454 117.726 121.223 -0.071 0.000 2.518 209 L HA 0.772 5.133 4.340 0.036 0.000 0.257 209 L C -1.693 175.043 176.870 -0.224 0.000 0.980 209 L CA -0.711 54.002 54.840 -0.212 0.000 0.837 209 L CB 2.192 44.164 42.059 -0.145 0.000 1.410 209 L HN 0.583 nan 8.230 nan 0.000 0.410 210 Q N 1.292 120.900 119.800 -0.320 0.000 2.275 210 Q HA 0.800 5.162 4.340 0.036 0.000 0.266 210 Q C -1.262 174.596 176.000 -0.237 0.000 1.002 210 Q CA -0.448 55.228 55.803 -0.211 0.000 0.761 210 Q CB 2.598 31.239 28.738 -0.162 0.000 1.255 210 Q HN 0.647 nan 8.270 nan 0.000 0.446 211 R N 0.619 121.023 120.500 -0.160 0.000 2.771 211 R HA 0.893 5.255 4.340 0.036 0.000 0.274 211 R C -0.811 175.450 176.300 -0.066 0.000 0.987 211 R CA -0.675 55.347 56.100 -0.130 0.000 0.908 211 R CB 2.203 32.409 30.300 -0.156 0.000 1.213 211 R HN 0.835 nan 8.270 nan 0.000 0.468 212 S N -0.020 115.645 115.700 -0.058 0.000 2.757 212 S HA 0.340 4.831 4.470 0.036 0.000 0.285 212 S C 0.300 174.794 174.600 -0.177 0.000 1.196 212 S CA -0.966 57.179 58.200 -0.092 0.000 0.856 212 S CB 0.572 63.761 63.200 -0.018 0.000 1.212 212 S HN 0.473 nan 8.310 nan 0.000 0.516 213 L N 0.840 121.853 121.223 -0.350 0.000 2.395 213 L HA 0.093 4.455 4.340 0.036 0.000 0.218 213 L C 1.910 178.542 176.870 -0.397 0.000 1.130 213 L CA 0.724 55.338 54.840 -0.377 0.000 0.826 213 L CB -0.603 41.192 42.059 -0.440 0.000 0.941 213 L HN 0.698 nan 8.230 nan 0.000 0.451 214 H N -2.431 116.528 119.070 -0.186 0.000 2.553 214 H HA 0.282 4.861 4.556 0.038 0.000 0.276 214 H C 0.272 175.278 175.328 -0.537 0.000 0.979 214 H CA 0.394 56.211 56.048 -0.385 0.000 1.268 214 H CB 0.549 29.979 29.762 -0.554 0.000 1.450 214 H HN 0.282 nan 8.280 nan 0.000 0.527 215 H N -0.452 118.654 119.070 0.059 0.000 2.980 215 H HA 0.638 5.215 4.556 0.034 0.000 0.367 215 H C -0.817 174.469 175.328 -0.069 0.000 1.206 215 H CA -0.854 55.196 56.048 0.004 0.000 1.126 215 H CB 2.371 32.131 29.762 -0.003 0.000 1.838 215 H HN 0.164 nan 8.280 nan 0.000 0.552 216 A N 2.595 125.440 122.820 0.042 0.000 2.599 216 A HA 0.512 4.854 4.320 0.036 0.000 0.281 216 A C -0.581 176.838 177.584 -0.275 0.000 1.137 216 A CA -0.734 51.213 52.037 -0.150 0.000 0.767 216 A CB 0.918 19.910 19.000 -0.013 0.000 1.266 216 A HN 0.577 nan 8.150 nan 0.000 0.420 217 R N 1.134 121.331 120.500 -0.506 0.000 2.740 217 R HA 0.729 5.091 4.340 0.036 0.000 0.282 217 R C -1.714 174.108 176.300 -0.796 0.000 0.969 217 R CA -0.568 55.248 56.100 -0.473 0.000 0.918 217 R CB 1.926 32.062 30.300 -0.273 0.000 1.175 217 R HN 0.639 nan 8.270 nan 0.000 0.464 218 Y N -0.937 119.059 120.300 -0.507 0.000 2.492 218 Y HA 0.480 5.038 4.550 0.013 0.000 0.346 218 Y C 0.440 176.110 175.900 -0.384 0.000 0.997 218 Y CA -0.968 56.809 58.100 -0.537 0.000 1.025 218 Y CB 2.628 40.514 38.460 -0.958 0.000 1.263 218 Y HN 0.768 nan 8.280 nan 0.000 0.454 219 G N 2.469 111.240 108.800 -0.048 0.000 2.368 219 G HA2 0.576 4.558 3.960 0.036 0.000 0.320 219 G HA3 0.576 4.558 3.960 0.036 0.000 0.320 219 G C -1.930 172.977 174.900 0.012 0.000 1.158 219 G CA -0.470 44.611 45.100 -0.031 0.000 0.912 219 G HN 0.472 nan 8.290 nan 0.000 0.456 220 L N 1.158 122.384 121.223 0.004 0.000 2.346 220 L HA 0.651 5.013 4.340 0.036 0.000 0.274 220 L C -0.185 176.557 176.870 -0.213 0.000 1.007 220 L CA -0.843 53.984 54.840 -0.022 0.000 0.818 220 L CB 2.235 44.350 42.059 0.094 0.000 1.284 220 L HN 0.585 nan 8.230 nan 0.000 0.424 221 E N 3.525 123.637 120.200 -0.147 0.000 2.129 221 E HA 0.335 4.707 4.350 0.036 0.000 0.268 221 E C -1.153 175.412 176.600 -0.058 0.000 0.900 221 E CA -0.713 55.581 56.400 -0.178 0.000 0.755 221 E CB 0.649 30.306 29.700 -0.072 0.000 1.117 221 E HN 0.398 nan 8.360 nan 0.000 0.410 222 F N 2.931 122.886 119.950 0.009 0.000 2.490 222 F HA 0.091 4.641 4.527 0.038 0.000 0.336 222 F C 1.185 176.984 175.800 -0.002 0.000 1.178 222 F CA -0.427 57.572 58.000 -0.002 0.000 1.301 222 F CB 0.079 39.076 39.000 -0.005 0.000 1.175 222 F HN 0.527 nan 8.300 nan 0.000 0.593 223 N N -0.244 118.583 118.700 0.212 0.000 2.604 223 N HA 0.202 4.964 4.740 0.036 0.000 0.297 223 N C 0.720 176.275 175.510 0.076 0.000 1.266 223 N CA -0.580 52.533 53.050 0.105 0.000 0.961 223 N CB 0.030 38.555 38.487 0.063 0.000 1.166 223 N HN 0.472 nan 8.380 nan 0.000 0.601 224 E N 0.017 120.241 120.200 0.040 0.000 2.049 224 E HA -0.296 4.076 4.350 0.036 0.000 0.198 224 E C 1.452 178.044 176.600 -0.015 0.000 1.007 224 E CA 1.921 58.332 56.400 0.018 0.000 0.809 224 E CB -0.343 29.364 29.700 0.010 0.000 0.749 224 E HN 0.766 nan 8.360 nan 0.000 0.450 225 E N -0.989 119.195 120.200 -0.027 0.000 2.085 225 E HA -0.165 4.207 4.350 0.036 0.000 0.194 225 E C 2.060 178.585 176.600 -0.124 0.000 0.994 225 E CA 1.278 57.642 56.400 -0.060 0.000 0.801 225 E CB -0.610 29.062 29.700 -0.048 0.000 0.743 225 E HN 0.396 nan 8.360 nan 0.000 0.453 226 G N 0.813 109.529 108.800 -0.141 0.000 2.442 226 G HA2 -0.273 3.708 3.960 0.036 0.000 0.219 226 G HA3 -0.273 3.708 3.960 0.036 0.000 0.219 226 G C 1.625 176.177 174.900 -0.580 0.000 1.141 226 G CA 0.706 45.585 45.100 -0.369 0.000 0.763 226 G HN 0.177 nan 8.290 nan 0.000 0.554 227 R N 0.216 120.576 120.500 -0.232 0.000 2.081 227 R HA -0.041 4.321 4.340 0.036 0.000 0.235 227 R C 2.394 178.605 176.300 -0.149 0.000 1.131 227 R CA 1.288 57.316 56.100 -0.120 0.000 0.960 227 R CB -0.566 29.760 30.300 0.044 0.000 0.856 227 R HN 0.467 nan 8.270 nan 0.000 0.436 228 N N 0.488 119.113 118.700 -0.125 0.000 2.069 228 N HA -0.143 4.619 4.740 0.036 0.000 0.191 228 N C 1.410 176.837 175.510 -0.139 0.000 1.031 228 N CA 1.074 54.064 53.050 -0.101 0.000 0.852 228 N CB -0.106 38.336 38.487 -0.075 0.000 1.018 228 N HN 0.210 nan 8.380 nan 0.000 0.423 229 N N 0.864 119.444 118.700 -0.199 0.000 2.331 229 N HA -0.028 4.734 4.740 0.036 0.000 0.180 229 N C 1.526 176.879 175.510 -0.261 0.000 1.019 229 N CA 0.568 53.495 53.050 -0.205 0.000 0.881 229 N CB -0.289 38.078 38.487 -0.200 0.000 0.972 229 N HN 0.226 nan 8.380 nan 0.000 0.435 230 A N 1.466 124.066 122.820 -0.367 0.000 1.873 230 A HA -0.162 4.179 4.320 0.036 0.000 0.215 230 A C 2.178 179.672 177.584 -0.151 0.000 1.186 230 A CA 1.501 53.359 52.037 -0.300 0.000 0.616 230 A CB -0.489 18.324 19.000 -0.312 0.000 0.823 230 A HN 0.275 nan 8.150 nan 0.000 0.442 231 K N -0.188 120.145 120.400 -0.110 0.000 2.063 231 K HA -0.267 4.075 4.320 0.036 0.000 0.208 231 K C 1.988 178.531 176.600 -0.096 0.000 1.048 231 K CA 1.947 58.194 56.287 -0.067 0.000 0.928 231 K CB -0.304 32.171 32.500 -0.042 0.000 0.713 231 K HN 0.486 nan 8.250 nan 0.000 0.442 232 N N 0.835 119.467 118.700 -0.113 0.000 2.084 232 N HA -0.201 4.561 4.740 0.036 0.000 0.190 232 N C 1.882 177.281 175.510 -0.184 0.000 1.030 232 N CA 1.447 54.430 53.050 -0.111 0.000 0.849 232 N CB -0.225 38.211 38.487 -0.086 0.000 1.012 232 N HN 0.287 nan 8.380 nan 0.000 0.423 233 L N 0.096 121.151 121.223 -0.280 0.000 1.994 233 L HA -0.094 4.268 4.340 0.036 0.000 0.208 233 L C 2.216 178.846 176.870 -0.401 0.000 1.071 233 L CA 1.133 55.655 54.840 -0.530 0.000 0.745 233 L CB -0.412 41.317 42.059 -0.550 0.000 0.892 233 L HN 0.287 nan 8.230 nan 0.000 0.431 234 L N -0.236 120.840 121.223 -0.246 0.000 2.051 234 L HA -0.298 4.064 4.340 0.036 0.000 0.214 234 L C 2.755 179.522 176.870 -0.172 0.000 1.076 234 L CA 1.456 56.184 54.840 -0.186 0.000 0.758 234 L CB -0.806 41.188 42.059 -0.107 0.000 0.890 234 L HN 0.415 nan 8.230 nan 0.000 0.433 235 A N -0.877 121.861 122.820 -0.137 0.000 2.019 235 A HA -0.203 4.138 4.320 0.036 0.000 0.219 235 A C 2.025 179.559 177.584 -0.083 0.000 1.164 235 A CA 1.275 53.256 52.037 -0.093 0.000 0.644 235 A CB -0.332 18.629 19.000 -0.065 0.000 0.805 235 A HN 0.565 nan 8.150 nan 0.000 0.449 236 Q N -0.585 119.145 119.800 -0.117 0.000 2.365 236 Q HA 0.284 4.645 4.340 0.036 0.000 0.203 236 Q C -0.492 175.481 176.000 -0.044 0.000 0.929 236 Q CA -0.065 55.706 55.803 -0.053 0.000 0.948 236 Q CB 0.034 28.768 28.738 -0.005 0.000 1.043 236 Q HN 0.566 nan 8.270 nan 0.000 0.505 237 L N 1.645 122.808 121.223 -0.100 0.000 2.334 237 L HA 0.385 4.747 4.340 0.036 0.000 0.275 237 L C -0.075 176.761 176.870 -0.056 0.000 1.036 237 L CA -0.897 53.894 54.840 -0.082 0.000 0.807 237 L CB 1.249 43.216 42.059 -0.153 0.000 1.231 237 L HN -0.019 nan 8.230 nan 0.000 0.438 238 K N 1.074 121.460 120.400 -0.023 0.000 2.164 238 K HA 0.493 4.835 4.320 0.036 0.000 0.258 238 K C -1.023 175.595 176.600 0.029 0.000 0.951 238 K CA -0.619 55.681 56.287 0.021 0.000 0.844 238 K CB 1.741 34.267 32.500 0.042 0.000 1.099 238 K HN 0.142 nan 8.250 nan 0.000 0.435 239 F N 2.506 122.431 119.950 -0.042 0.000 2.382 239 F HA 0.193 4.742 4.527 0.037 0.000 0.331 239 F C 0.633 176.426 175.800 -0.012 0.000 1.121 239 F CA -0.626 57.351 58.000 -0.039 0.000 1.183 239 F CB 1.093 40.059 39.000 -0.057 0.000 1.207 239 F HN 0.867 nan 8.300 nan 0.000 0.555 240 N N 1.808 120.793 118.700 0.475 0.000 2.517 240 N HA 0.389 5.151 4.740 0.036 0.000 0.285 240 N C 0.621 176.295 175.510 0.275 0.000 1.528 240 N CA 0.145 53.352 53.050 0.261 0.000 0.892 240 N CB 0.754 39.326 38.487 0.142 0.000 1.356 240 N HN 0.819 nan 8.380 nan 0.000 0.495 241 G N 1.248 110.242 108.800 0.323 0.000 3.757 241 G HA2 -0.461 3.521 3.960 0.036 0.000 0.215 241 G HA3 -0.461 3.521 3.960 0.036 0.000 0.215 241 G C 1.096 176.150 174.900 0.256 0.000 1.411 241 G CA 0.977 46.134 45.100 0.095 0.000 0.896 241 G HN 0.554 nan 8.290 nan 0.000 0.581 242 T N -1.808 112.960 114.554 0.357 0.000 3.018 242 T HA 0.523 4.895 4.350 0.036 0.000 0.246 242 T C 0.977 175.887 174.700 0.350 0.000 1.026 242 T CA 1.364 63.667 62.100 0.339 0.000 1.081 242 T CB 0.583 69.553 68.868 0.170 0.000 0.970 242 T HN 0.642 nan 8.240 nan 0.000 0.475 243 K N 0.219 120.741 120.400 0.202 0.000 2.378 243 K HA 0.704 5.046 4.320 0.036 0.000 0.244 243 K C -1.146 175.251 176.600 -0.338 0.000 1.039 243 K CA -0.948 55.306 56.287 -0.055 0.000 0.863 243 K CB 2.141 34.642 32.500 0.003 0.000 1.326 243 K HN 0.042 nan 8.250 nan 0.000 0.460 244 L N 0.939 121.936 121.223 -0.378 0.000 2.375 244 L HA 0.537 4.899 4.340 0.036 0.000 0.268 244 L C 0.092 176.875 176.870 -0.146 0.000 1.058 244 L CA -0.524 54.079 54.840 -0.396 0.000 0.803 244 L CB 1.620 43.451 42.059 -0.380 0.000 1.212 244 L HN 0.835 nan 8.230 nan 0.000 0.451 245 T N -1.576 112.927 114.554 -0.085 0.000 2.843 245 T HA 0.486 4.858 4.350 0.036 0.000 0.302 245 T C -0.339 174.376 174.700 0.025 0.000 1.232 245 T CA -0.917 61.180 62.100 -0.006 0.000 1.009 245 T CB 1.281 70.160 68.868 0.019 0.000 1.254 245 T HN 0.306 nan 8.240 nan 0.000 0.504 246 L N 1.391 122.655 121.223 0.069 0.000 2.473 246 L HA 0.445 4.807 4.340 0.036 0.000 0.265 246 L C 0.520 177.439 176.870 0.082 0.000 1.243 246 L CA 0.054 54.962 54.840 0.112 0.000 0.822 246 L CB 0.481 42.614 42.059 0.123 0.000 1.101 246 L HN 0.967 nan 8.230 nan 0.000 0.507 247 N N 0.000 118.759 118.700 0.098 0.000 1.763 247 N HA 0.000 4.762 4.740 0.036 0.000 0.220 247 N CA 0.000 53.091 53.050 0.069 0.000 0.885 247 N CB 0.000 38.520 38.487 0.056 0.000 1.341 247 N HN 0.000 nan 8.380 nan 0.000 0.667