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_B 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 0.000 174.597 174.600 -0.005 0.000 1.055 21 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 21 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 22 K N 2.831 123.229 120.400 -0.002 0.000 2.211 22 K HA 0.579 4.876 4.320 -0.038 0.000 0.275 22 K C -0.836 175.764 176.600 0.001 0.000 1.024 22 K CA -0.056 56.232 56.287 0.001 0.000 0.887 22 K CB 1.300 33.804 32.500 0.007 0.000 1.084 22 K HN 0.286 nan 8.250 nan 0.000 0.463 23 T N 1.610 116.164 114.554 0.000 0.000 2.829 23 T HA 0.394 4.721 4.350 -0.038 0.000 0.282 23 T C -0.085 174.619 174.700 0.007 0.000 0.990 23 T CA -0.605 61.495 62.100 0.000 0.000 1.028 23 T CB 1.353 70.219 68.868 -0.004 0.000 0.951 23 T HN 0.118 nan 8.240 nan 0.000 0.460 24 V N 3.418 123.336 119.914 0.007 0.000 2.483 24 V HA 0.774 4.871 4.120 -0.038 0.000 0.295 24 V C 0.109 176.211 176.094 0.013 0.000 1.035 24 V CA -0.647 61.662 62.300 0.015 0.000 0.896 24 V CB 1.496 33.324 31.823 0.009 0.000 0.986 24 V HN 1.110 nan 8.190 nan 0.000 0.447 25 S N 2.284 117.997 115.700 0.020 0.000 2.638 25 S HA 0.659 5.106 4.470 -0.038 0.000 0.274 25 S C -0.687 173.929 174.600 0.027 0.000 1.157 25 S CA -0.796 57.415 58.200 0.018 0.000 0.826 25 S CB 2.155 65.362 63.200 0.012 0.000 1.139 25 S HN 0.527 nan 8.310 nan 0.000 0.474 26 T N 2.255 116.824 114.554 0.026 0.000 2.758 26 T HA 0.606 4.933 4.350 -0.038 0.000 0.285 26 T C -0.581 174.135 174.700 0.027 0.000 0.981 26 T CA -0.451 61.669 62.100 0.032 0.000 0.965 26 T CB 0.220 69.106 68.868 0.030 0.000 0.927 26 T HN 0.502 nan 8.240 nan 0.000 0.448 27 I N 3.171 123.758 120.570 0.027 0.000 2.740 27 I HA 0.359 4.506 4.170 -0.038 0.000 0.303 27 I C 0.425 176.550 176.117 0.013 0.000 1.044 27 I CA -1.647 59.664 61.300 0.018 0.000 1.064 27 I CB 1.529 39.535 38.000 0.009 0.000 1.249 27 I HN 0.705 nan 8.210 nan 0.000 0.433 28 N N 1.490 120.198 118.700 0.013 0.000 2.441 28 N HA 0.040 4.757 4.740 -0.038 0.000 0.251 28 N C 0.589 176.090 175.510 -0.015 0.000 1.242 28 N CA -0.119 52.936 53.050 0.008 0.000 0.898 28 N CB 0.613 39.111 38.487 0.019 0.000 1.100 28 N HN 0.433 nan 8.380 nan 0.000 0.443 29 S N 0.851 116.532 115.700 -0.032 0.000 2.399 29 S HA -0.164 4.283 4.470 -0.038 0.000 0.231 29 S C 1.529 176.084 174.600 -0.075 0.000 1.022 29 S CA 1.416 59.565 58.200 -0.085 0.000 0.983 29 S CB -0.529 62.607 63.200 -0.107 0.000 0.803 29 S HN 0.755 nan 8.310 nan 0.000 0.480 30 T N 2.251 116.785 114.554 -0.032 0.000 2.684 30 T HA -0.122 4.205 4.350 -0.038 0.000 0.267 30 T C 1.439 176.132 174.700 -0.012 0.000 1.036 30 T CA 1.456 63.548 62.100 -0.014 0.000 1.148 30 T CB -0.441 68.430 68.868 0.006 0.000 0.863 30 T HN 0.354 nan 8.240 nan 0.000 0.436 31 D N 0.962 121.357 120.400 -0.008 0.000 2.149 31 D HA 0.049 4.666 4.640 -0.038 0.000 0.201 31 D C 2.376 178.664 176.300 -0.021 0.000 0.972 31 D CA 1.071 55.068 54.000 -0.004 0.000 0.835 31 D CB -0.374 40.429 40.800 0.007 0.000 0.966 31 D HN 0.386 nan 8.370 nan 0.000 0.476 32 A N 1.048 123.843 122.820 -0.041 0.000 1.858 32 A HA -0.126 4.171 4.320 -0.038 0.000 0.216 32 A C 2.381 179.916 177.584 -0.083 0.000 1.190 32 A CA 0.945 52.946 52.037 -0.060 0.000 0.617 32 A CB -0.879 18.073 19.000 -0.080 0.000 0.827 32 A HN 0.196 nan 8.150 nan 0.000 0.443 33 L N -0.696 120.459 121.223 -0.114 0.000 2.191 33 L HA -0.160 4.157 4.340 -0.038 0.000 0.212 33 L C 2.926 179.796 176.870 -0.001 0.000 1.103 33 L CA 0.729 55.502 54.840 -0.111 0.000 0.769 33 L CB -0.450 41.540 42.059 -0.115 0.000 0.908 33 L HN 0.452 nan 8.230 nan 0.000 0.438 34 A N -0.358 122.468 122.820 0.010 0.000 2.070 34 A HA -0.173 4.124 4.320 -0.038 0.000 0.220 34 A C 2.220 179.823 177.584 0.032 0.000 1.159 34 A CA 1.370 53.429 52.037 0.037 0.000 0.656 34 A CB -0.410 18.603 19.000 0.022 0.000 0.800 34 A HN 0.403 nan 8.150 nan 0.000 0.453 35 M N -0.570 119.033 119.600 0.006 0.000 2.558 35 M HA 0.051 4.508 4.480 -0.038 0.000 0.255 35 M C -0.257 176.049 176.300 0.009 0.000 1.113 35 M CA 0.338 55.639 55.300 0.001 0.000 1.097 35 M CB 0.260 32.850 32.600 -0.016 0.000 1.426 35 M HN 0.070 nan 8.290 nan 0.000 0.488 36 V N 1.300 121.227 119.914 0.021 0.000 2.439 36 V HA 0.143 4.240 4.120 -0.038 0.000 0.282 36 V C 0.144 176.347 176.094 0.181 0.000 1.039 36 V CA -0.862 61.463 62.300 0.042 0.000 0.913 36 V CB 1.265 33.024 31.823 -0.107 0.000 0.983 36 V HN 0.178 nan 8.190 nan 0.000 0.460 37 E N 3.022 123.306 120.200 0.139 0.000 2.316 37 E HA 0.199 4.526 4.350 -0.038 0.000 0.275 37 E C -0.195 176.525 176.600 0.200 0.000 1.029 37 E CA -0.354 56.107 56.400 0.101 0.000 0.871 37 E CB 0.552 30.237 29.700 -0.025 0.000 1.022 37 E HN 0.902 nan 8.360 nan 0.000 0.418 38 H N 0.686 119.822 119.070 0.109 0.000 2.948 38 H HA 0.020 4.553 4.556 -0.038 0.000 0.351 38 H C 0.342 175.653 175.328 -0.027 0.000 1.079 38 H CA 0.296 56.267 56.048 -0.128 0.000 1.407 38 H CB 0.619 30.224 29.762 -0.262 0.000 1.373 38 H HN 0.524 nan 8.280 nan 0.000 0.605 39 S N -0.657 115.079 115.700 0.060 0.000 2.857 39 S HA -0.276 4.171 4.470 -0.038 0.000 0.268 39 S C 0.553 175.203 174.600 0.083 0.000 1.297 39 S CA 0.990 59.230 58.200 0.067 0.000 1.280 39 S CB -2.267 60.951 63.200 0.029 0.000 1.562 39 S HN 1.220 nan 8.310 nan 0.000 0.661 40 S N 0.959 116.751 115.700 0.153 0.000 2.624 40 S HA 0.518 4.965 4.470 -0.038 0.000 0.263 40 S C -0.171 174.507 174.600 0.130 0.000 1.287 40 S CA -0.580 57.688 58.200 0.114 0.000 0.990 40 S CB 1.080 64.343 63.200 0.105 0.000 0.950 40 S HN 0.440 nan 8.310 nan 0.000 0.561 41 E N 0.069 120.309 120.200 0.066 0.000 2.283 41 E HA 0.427 4.754 4.350 -0.038 0.000 0.278 41 E C -1.106 175.513 176.600 0.031 0.000 1.027 41 E CA -0.510 55.919 56.400 0.049 0.000 0.843 41 E CB 0.471 30.180 29.700 0.015 0.000 1.062 41 E HN 0.574 nan 8.360 nan 0.000 0.401 42 L N 3.049 124.295 121.223 0.038 0.000 2.331 42 L HA 0.424 4.741 4.340 -0.038 0.000 0.275 42 L C -0.252 176.605 176.870 -0.022 0.000 1.022 42 L CA -0.791 54.051 54.840 0.005 0.000 0.812 42 L CB 2.164 44.249 42.059 0.045 0.000 1.257 42 L HN 0.527 nan 8.230 nan 0.000 0.435 43 T N 3.404 117.922 114.554 -0.061 0.000 2.772 43 T HA 0.544 4.871 4.350 -0.038 0.000 0.288 43 T C -0.542 174.111 174.700 -0.078 0.000 0.994 43 T CA -0.440 61.617 62.100 -0.072 0.000 0.951 43 T CB 0.956 69.777 68.868 -0.079 0.000 0.933 43 T HN 0.067 nan 8.240 nan 0.000 0.447 44 L N 3.237 124.428 121.223 -0.053 0.000 2.272 44 L HA 0.520 4.837 4.340 -0.038 0.000 0.289 44 L C 0.347 177.196 176.870 -0.035 0.000 1.032 44 L CA -0.128 54.707 54.840 -0.009 0.000 0.810 44 L CB 1.488 43.620 42.059 0.121 0.000 1.205 44 L HN 0.547 nan 8.230 nan 0.000 0.422 45 S N 4.497 120.187 115.700 -0.017 0.000 2.456 45 S HA 0.774 5.221 4.470 -0.038 0.000 0.316 45 S C -0.362 174.277 174.600 0.065 0.000 1.089 45 S CA -0.373 57.817 58.200 -0.018 0.000 1.101 45 S CB 0.929 64.112 63.200 -0.028 0.000 0.995 45 S HN 0.329 nan 8.310 nan 0.000 0.468 46 I N 2.405 123.041 120.570 0.110 0.000 2.498 46 I HA 0.421 4.568 4.170 -0.038 0.000 0.290 46 I C -0.265 175.970 176.117 0.197 0.000 1.032 46 I CA -0.274 61.153 61.300 0.211 0.000 1.073 46 I CB 2.388 40.630 38.000 0.404 0.000 1.251 46 I HN 0.410 nan 8.210 nan 0.000 0.426 47 T N 3.045 117.699 114.554 0.166 0.000 2.809 47 T HA 0.427 4.754 4.350 -0.038 0.000 0.284 47 T C 0.062 174.819 174.700 0.095 0.000 0.992 47 T CA -0.750 61.434 62.100 0.140 0.000 0.957 47 T CB 1.310 70.222 68.868 0.072 0.000 0.942 47 T HN 0.740 nan 8.240 nan 0.000 0.439 48 T N 1.078 115.704 114.554 0.120 0.000 2.849 48 T HA 0.319 4.646 4.350 -0.038 0.000 0.284 48 T C -1.670 173.006 174.700 -0.041 0.000 1.004 48 T CA -1.693 60.391 62.100 -0.028 0.000 1.021 48 T CB 0.563 69.422 68.868 -0.015 0.000 1.013 48 T HN 0.114 nan 8.240 nan 0.000 0.527 49 P HA -0.053 nan 4.420 nan 0.000 0.218 49 P C 1.367 178.653 177.300 -0.023 0.000 1.146 49 P CA 0.825 63.896 63.100 -0.048 0.000 0.813 49 P CB -0.226 31.443 31.700 -0.052 0.000 0.778 50 V N -5.143 114.760 119.914 -0.018 0.000 3.646 50 V HA 0.442 4.539 4.120 -0.038 0.000 0.277 50 V C 1.381 177.479 176.094 0.006 0.000 1.274 50 V CA 0.569 62.864 62.300 -0.010 0.000 1.164 50 V CB -1.072 30.740 31.823 -0.019 0.000 0.926 50 V HN 0.305 nan 8.190 nan 0.000 0.442 51 G N 0.020 108.832 108.800 0.019 0.000 2.157 51 G HA2 -0.238 3.699 3.960 -0.038 0.000 0.248 51 G HA3 -0.238 3.699 3.960 -0.038 0.000 0.248 51 G C 0.164 175.107 174.900 0.072 0.000 0.979 51 G CA 0.201 45.323 45.100 0.036 0.000 0.650 51 G HN 0.684 nan 8.290 nan 0.000 0.529 52 T N 0.884 115.505 114.554 0.112 0.000 2.814 52 T HA 0.468 4.795 4.350 -0.038 0.000 0.297 52 T C 0.240 175.112 174.700 0.287 0.000 0.956 52 T CA 0.373 62.594 62.100 0.201 0.000 1.123 52 T CB 1.795 70.809 68.868 0.243 0.000 0.902 52 T HN 0.447 nan 8.240 nan 0.000 0.528 53 K N 2.541 123.053 120.400 0.187 0.000 2.221 53 K HA 0.584 4.881 4.320 -0.038 0.000 0.258 53 K C -1.506 175.078 176.600 -0.026 0.000 0.944 53 K CA -0.788 55.560 56.287 0.102 0.000 0.823 53 K CB 0.927 33.454 32.500 0.046 0.000 1.113 53 K HN 0.487 nan 8.250 nan 0.000 0.431 54 F N 3.953 123.656 119.950 -0.413 0.000 2.556 54 F HA 0.519 5.024 4.527 -0.038 0.000 0.314 54 F C -1.653 173.964 175.800 -0.305 0.000 1.106 54 F CA -0.697 56.912 58.000 -0.652 0.000 0.911 54 F CB 1.573 39.557 39.000 -1.693 0.000 1.190 54 F HN 0.174 nan 8.300 nan 0.000 0.448 55 V N 5.008 124.358 119.914 -0.939 0.000 2.588 55 V HA 0.634 4.731 4.120 -0.038 0.000 0.304 55 V C -0.615 174.886 176.094 -0.987 0.000 1.042 55 V CA -0.637 61.243 62.300 -0.701 0.000 0.877 55 V CB 1.476 33.087 31.823 -0.354 0.000 0.996 55 V HN 1.136 nan 8.190 nan 0.000 0.425 56 C N 3.668 122.596 119.300 -0.620 0.000 3.236 56 C HA 0.908 5.345 4.460 -0.038 0.000 0.312 56 C C -0.778 174.100 174.990 -0.187 0.000 1.374 56 C CA -1.111 57.653 59.018 -0.424 0.000 1.455 56 C CB 2.106 29.650 27.740 -0.327 0.000 1.834 56 C HN 0.913 nan 8.230 nan 0.000 0.460 57 R N 0.236 120.665 120.500 -0.119 0.000 2.744 57 R HA 0.878 5.195 4.340 -0.038 0.000 0.279 57 R C -0.901 175.382 176.300 -0.028 0.000 0.977 57 R CA -0.177 55.886 56.100 -0.061 0.000 0.906 57 R CB 2.230 32.495 30.300 -0.058 0.000 1.197 57 R HN 0.957 nan 8.270 nan 0.000 0.463 58 T N 1.529 116.088 114.554 0.008 0.000 2.840 58 T HA 0.416 4.743 4.350 -0.038 0.000 0.317 58 T C -2.911 171.829 174.700 0.067 0.000 1.401 58 T CA -1.655 60.462 62.100 0.028 0.000 1.028 58 T CB 2.039 70.927 68.868 0.034 0.000 1.317 58 T HN 0.228 nan 8.240 nan 0.000 0.495 59 P HA 0.351 nan 4.420 nan 0.000 0.280 59 P C -1.166 176.245 177.300 0.185 0.000 1.244 59 P CA -0.484 62.683 63.100 0.112 0.000 0.784 59 P CB 0.156 31.898 31.700 0.069 0.000 0.913 60 F N 4.125 124.101 119.950 0.043 0.000 2.456 60 F HA 0.222 4.725 4.527 -0.039 0.000 0.358 60 F C 0.668 176.500 175.800 0.054 0.000 1.095 60 F CA -0.249 57.785 58.000 0.057 0.000 1.216 60 F CB 0.034 39.075 39.000 0.068 0.000 1.125 60 F HN 0.279 nan 8.300 nan 0.000 0.549 61 I N 3.567 124.026 120.570 -0.185 0.000 2.499 61 I HA 0.319 4.466 4.170 -0.038 0.000 0.243 61 I C 1.328 176.997 176.117 -0.747 0.000 1.085 61 I CA 0.827 61.919 61.300 -0.346 0.000 1.422 61 I CB -0.341 37.544 38.000 -0.192 0.000 1.165 61 I HN 0.781 nan 8.210 nan 0.000 0.440 62 G N 0.007 108.352 108.800 -0.758 0.000 2.336 62 G HA2 0.333 4.270 3.960 -0.038 0.000 0.286 62 G HA3 0.333 4.270 3.960 -0.038 0.000 0.286 62 G C -1.180 173.712 174.900 -0.014 0.000 1.269 62 G CA -0.010 44.717 45.100 -0.621 0.000 0.873 62 G HN 0.122 nan 8.290 nan 0.000 0.494 63 T N -2.610 111.989 114.554 0.076 0.000 2.900 63 T HA 0.647 4.974 4.350 -0.038 0.000 0.295 63 T C -1.036 173.749 174.700 0.140 0.000 1.044 63 T CA -0.667 61.535 62.100 0.169 0.000 0.995 63 T CB 2.099 71.076 68.868 0.182 0.000 1.072 63 T HN 0.881 nan 8.240 nan 0.000 0.473 64 H N 3.324 122.481 119.070 0.144 0.000 2.594 64 H HA 0.338 4.871 4.556 -0.038 0.000 0.304 64 H C 1.298 176.682 175.328 0.092 0.000 1.068 64 H CA 1.000 57.128 56.048 0.133 0.000 1.308 64 H CB 0.502 30.400 29.762 0.227 0.000 1.409 64 H HN 1.224 nan 8.280 nan 0.000 0.460 65 T N 2.585 117.107 114.554 -0.054 0.000 11.819 65 T HA -0.378 3.949 4.350 -0.038 0.000 0.359 65 T C 0.806 175.550 174.700 0.074 0.000 1.503 65 T CA 1.906 64.021 62.100 0.025 0.000 2.035 65 T CB -1.156 67.767 68.868 0.093 0.000 2.410 65 T HN 0.718 nan 8.240 nan 0.000 0.441 66 D N 0.406 120.850 120.400 0.072 0.000 2.535 66 D HA 0.300 4.917 4.640 -0.038 0.000 0.229 66 D C 1.271 177.557 176.300 -0.025 0.000 1.238 66 D CA -0.288 53.728 54.000 0.027 0.000 0.824 66 D CB 0.110 40.916 40.800 0.010 0.000 1.045 66 D HN 0.755 nan 8.370 nan 0.000 0.500 67 K N -0.597 119.785 120.400 -0.030 0.000 2.099 67 K HA 0.185 4.482 4.320 -0.038 0.000 0.203 67 K C -0.275 175.975 176.600 -0.584 0.000 1.047 67 K CA 0.784 56.871 56.287 -0.335 0.000 0.963 67 K CB 0.361 32.660 32.500 -0.335 0.000 0.759 67 K HN 0.012 nan 8.250 nan 0.000 0.451 68 F N -0.196 119.871 119.950 0.196 0.000 2.619 68 F HA 0.299 4.802 4.527 -0.038 0.000 0.308 68 F C -0.987 174.919 175.800 0.176 0.000 1.097 68 F CA -1.416 56.713 58.000 0.216 0.000 0.953 68 F CB 1.235 40.458 39.000 0.371 0.000 1.287 68 F HN -0.252 nan 8.300 nan 0.000 0.446 69 L N 3.588 125.035 121.223 0.373 0.000 2.272 69 L HA 0.736 5.053 4.340 -0.038 0.000 0.289 69 L C -1.584 175.391 176.870 0.175 0.000 1.032 69 L CA -0.324 54.681 54.840 0.275 0.000 0.810 69 L CB 0.602 42.813 42.059 0.252 0.000 1.205 69 L HN 0.434 nan 8.230 nan 0.000 0.422 70 L N 6.471 127.740 121.223 0.077 0.000 2.295 70 L HA 0.740 5.057 4.340 -0.038 0.000 0.285 70 L C -0.141 176.728 176.870 -0.002 0.000 1.035 70 L CA -0.307 54.425 54.840 -0.180 0.000 0.806 70 L CB 1.730 43.566 42.059 -0.372 0.000 1.214 70 L HN 0.587 nan 8.230 nan 0.000 0.426 71 V N -0.736 119.167 119.914 -0.018 0.000 3.040 71 V HA 0.639 4.736 4.120 -0.038 0.000 0.312 71 V C -0.276 175.837 176.094 0.031 0.000 1.115 71 V CA -0.964 61.387 62.300 0.084 0.000 0.998 71 V CB 1.885 33.813 31.823 0.174 0.000 1.042 71 V HN 0.728 nan 8.190 nan 0.000 0.433 72 E N 2.969 123.195 120.200 0.043 0.000 2.373 72 E HA 0.288 4.615 4.350 -0.038 0.000 0.267 72 E C -0.236 176.386 176.600 0.036 0.000 1.032 72 E CA -0.568 55.846 56.400 0.023 0.000 0.889 72 E CB 0.695 30.405 29.700 0.018 0.000 0.984 72 E HN 0.579 nan 8.360 nan 0.000 0.425 73 M N 4.457 124.074 119.600 0.028 0.000 2.284 73 M HA 0.061 4.518 4.480 -0.038 0.000 0.351 73 M C -1.986 174.272 176.300 -0.070 0.000 1.443 73 M CA -1.682 53.618 55.300 -0.001 0.000 1.031 73 M CB -0.434 32.170 32.600 0.007 0.000 1.893 73 M HN 0.292 nan 8.290 nan 0.000 0.456 74 P HA 0.120 nan 4.420 nan 0.000 0.275 74 P C -1.049 176.178 177.300 -0.122 0.000 1.228 74 P CA -0.208 62.799 63.100 -0.155 0.000 0.786 74 P CB 0.369 31.924 31.700 -0.240 0.000 0.927 75 K N 3.962 124.328 120.400 -0.057 0.000 2.167 75 K HA 0.328 4.625 4.320 -0.038 0.000 0.275 75 K C 0.469 177.066 176.600 -0.005 0.000 1.103 75 K CA -0.053 56.217 56.287 -0.029 0.000 0.963 75 K CB -0.627 31.866 32.500 -0.012 0.000 1.243 75 K HN 0.504 nan 8.250 nan 0.000 0.407 76 I N -2.026 118.535 120.570 -0.015 0.000 3.074 76 I HA 0.397 4.544 4.170 -0.038 0.000 0.310 76 I C 0.144 176.267 176.117 0.009 0.000 1.153 76 I CA -1.201 60.117 61.300 0.029 0.000 0.993 76 I CB 2.002 40.041 38.000 0.066 0.000 1.237 76 I HN 0.296 nan 8.210 nan 0.000 0.443 77 S N 2.630 118.346 115.700 0.026 0.000 2.580 77 S HA 0.385 4.832 4.470 -0.038 0.000 0.266 77 S C 1.254 175.854 174.600 0.000 0.000 1.354 77 S CA 0.065 58.276 58.200 0.017 0.000 1.008 77 S CB 1.402 64.622 63.200 0.034 0.000 0.898 77 S HN 1.069 nan 8.310 nan 0.000 0.555 78 A N 1.532 124.349 122.820 -0.005 0.000 1.933 78 A HA -0.092 4.205 4.320 -0.038 0.000 0.218 78 A C 1.725 179.286 177.584 -0.038 0.000 1.175 78 A CA 1.812 53.834 52.037 -0.025 0.000 0.628 78 A CB -1.241 17.744 19.000 -0.025 0.000 0.814 78 A HN 0.906 nan 8.150 nan 0.000 0.444 79 D N 0.683 121.083 120.400 -0.000 0.000 2.087 79 D HA -0.156 4.461 4.640 -0.038 0.000 0.192 79 D C 1.283 177.617 176.300 0.057 0.000 0.993 79 D CA 1.635 55.663 54.000 0.048 0.000 0.828 79 D CB -0.640 40.222 40.800 0.104 0.000 0.968 79 D HN 0.378 nan 8.370 nan 0.000 0.448 80 D N -0.136 120.289 120.400 0.042 0.000 2.178 80 D HA -0.058 4.559 4.640 -0.038 0.000 0.202 80 D C 2.188 178.517 176.300 0.048 0.000 0.974 80 D CA 0.158 54.174 54.000 0.027 0.000 0.841 80 D CB -0.262 40.431 40.800 -0.177 0.000 0.953 80 D HN 0.160 nan 8.370 nan 0.000 0.478 81 L N 0.408 121.639 121.223 0.013 0.000 2.109 81 L HA -0.140 4.177 4.340 -0.038 0.000 0.207 81 L C 2.374 179.240 176.870 -0.008 0.000 1.086 81 L CA 1.020 55.895 54.840 0.059 0.000 0.760 81 L CB -0.003 42.065 42.059 0.016 0.000 0.910 81 L HN -0.043 nan 8.230 nan 0.000 0.437 82 Q N -0.718 118.999 119.800 -0.138 0.000 2.079 82 Q HA -0.219 4.098 4.340 -0.038 0.000 0.200 82 Q C 1.945 177.711 176.000 -0.390 0.000 0.974 82 Q CA 1.924 57.537 55.803 -0.317 0.000 0.840 82 Q CB -0.086 28.368 28.738 -0.472 0.000 0.898 82 Q HN 0.543 nan 8.270 nan 0.000 0.430 83 Y N -1.785 118.401 120.300 -0.191 0.000 2.490 83 Y HA 0.004 4.531 4.550 -0.038 0.000 0.285 83 Y C 1.250 176.956 175.900 -0.324 0.000 1.117 83 Y CA 0.472 58.349 58.100 -0.371 0.000 1.262 83 Y CB 0.286 38.287 38.460 -0.766 0.000 1.043 83 Y HN 0.055 nan 8.280 nan 0.000 0.553 84 F N -3.815 116.330 119.950 0.325 0.000 2.767 84 F HA 0.268 4.772 4.527 -0.038 0.000 0.323 84 F C 0.115 176.240 175.800 0.541 0.000 1.091 84 F CA -0.394 57.870 58.000 0.441 0.000 1.192 84 F CB 0.309 39.429 39.000 0.201 0.000 1.056 84 F HN -0.239 nan 8.300 nan 0.000 0.571 85 F N 2.095 122.161 119.950 0.193 0.000 2.542 85 F HA 0.410 4.914 4.527 -0.039 0.000 0.323 85 F C -0.111 175.516 175.800 -0.288 0.000 1.411 85 F CA -0.650 57.373 58.000 0.039 0.000 1.124 85 F CB 0.034 39.087 39.000 0.087 0.000 1.331 85 F HN -0.238 nan 8.300 nan 0.000 0.560 86 Q N 1.289 120.562 119.800 -0.878 0.000 2.266 86 Q HA 0.283 4.600 4.340 -0.038 0.000 0.261 86 Q C -0.100 175.439 176.000 -0.769 0.000 0.985 86 Q CA -0.672 54.538 55.803 -0.989 0.000 0.873 86 Q CB 1.994 29.793 28.738 -1.565 0.000 1.306 86 Q HN 0.478 nan 8.270 nan 0.000 0.447 87 E N -0.041 119.896 120.200 -0.439 0.000 2.452 87 E HA 0.173 4.500 4.350 -0.038 0.000 0.261 87 E C 0.635 177.084 176.600 -0.252 0.000 0.987 87 E CA 0.850 57.062 56.400 -0.314 0.000 0.926 87 E CB 0.258 29.818 29.700 -0.233 0.000 0.934 87 E HN 0.932 nan 8.360 nan 0.000 0.452 88 G N 2.646 111.327 108.800 -0.199 0.000 2.254 88 G HA2 -0.260 3.677 3.960 -0.038 0.000 0.225 88 G HA3 -0.260 3.677 3.960 -0.038 0.000 0.225 88 G C -0.033 174.902 174.900 0.058 0.000 1.003 88 G CA -0.488 44.564 45.100 -0.080 0.000 0.622 88 G HN 0.406 nan 8.290 nan 0.000 0.507 89 F N 0.761 120.603 119.950 -0.179 0.000 2.471 89 F HA 0.606 5.110 4.527 -0.039 0.000 0.353 89 F C 0.775 176.476 175.800 -0.165 0.000 1.113 89 F CA -1.317 56.634 58.000 -0.082 0.000 1.262 89 F CB 0.247 39.220 39.000 -0.044 0.000 1.146 89 F HN 0.125 nan 8.300 nan 0.000 0.578 90 W N 4.701 126.084 121.300 0.137 0.000 2.516 90 W HA 0.684 5.321 4.660 -0.039 0.000 0.343 90 W C -0.247 176.312 176.519 0.067 0.000 1.094 90 W CA -0.636 56.754 57.345 0.075 0.000 1.250 90 W CB 1.224 30.708 29.460 0.041 0.000 1.308 90 W HN 0.300 nan 8.180 nan 0.000 0.588 91 M N 1.475 121.251 119.600 0.294 0.000 2.470 91 M HA 0.524 4.981 4.480 -0.038 0.000 0.285 91 M C -1.449 174.914 176.300 0.104 0.000 1.213 91 M CA -0.943 54.462 55.300 0.175 0.000 0.901 91 M CB 1.867 34.544 32.600 0.127 0.000 1.718 91 M HN 0.196 nan 8.290 nan 0.000 0.469 92 N N 2.346 121.070 118.700 0.039 0.000 2.456 92 N HA 0.696 5.413 4.740 -0.038 0.000 0.288 92 N C -1.324 174.097 175.510 -0.148 0.000 1.059 92 N CA -0.185 52.840 53.050 -0.042 0.000 0.946 92 N CB 1.878 40.362 38.487 -0.004 0.000 1.150 92 N HN 0.680 nan 8.380 nan 0.000 0.479 93 I N 0.846 121.185 120.570 -0.384 0.000 2.569 93 I HA 0.424 4.571 4.170 -0.038 0.000 0.296 93 I C 0.231 176.067 176.117 -0.468 0.000 1.028 93 I CA -0.822 60.167 61.300 -0.519 0.000 1.082 93 I CB 2.423 39.852 38.000 -0.951 0.000 1.264 93 I HN 0.177 nan 8.210 nan 0.000 0.429 94 R N 4.120 124.442 120.500 -0.296 0.000 2.480 94 R HA 0.832 5.149 4.340 -0.038 0.000 0.306 94 R C -1.376 174.795 176.300 -0.214 0.000 0.958 94 R CA -0.335 55.562 56.100 -0.338 0.000 0.861 94 R CB 1.859 31.983 30.300 -0.294 0.000 1.171 94 R HN 0.826 nan 8.270 nan 0.000 0.445 95 A N 4.808 127.523 122.820 -0.174 0.000 2.386 95 A HA 0.702 4.999 4.320 -0.038 0.000 0.308 95 A C -1.017 176.500 177.584 -0.112 0.000 1.128 95 A CA -0.829 51.150 52.037 -0.097 0.000 0.789 95 A CB 1.173 20.141 19.000 -0.054 0.000 1.325 95 A HN 0.550 nan 8.150 nan 0.000 0.437 96 I N 0.284 120.810 120.570 -0.073 0.000 2.693 96 I HA 0.616 4.763 4.170 -0.038 0.000 0.303 96 I C 0.239 176.334 176.117 -0.036 0.000 1.025 96 I CA -0.447 60.820 61.300 -0.054 0.000 1.086 96 I CB 1.559 39.537 38.000 -0.037 0.000 1.268 96 I HN 0.564 nan 8.210 nan 0.000 0.440 97 S N 5.242 120.924 115.700 -0.029 0.000 2.532 97 S HA 0.614 5.061 4.470 -0.038 0.000 0.299 97 S C -2.082 172.507 174.600 -0.017 0.000 1.105 97 S CA -1.219 56.969 58.200 -0.019 0.000 1.018 97 S CB 1.983 65.171 63.200 -0.020 0.000 1.021 97 S HN 0.508 nan 8.310 nan 0.000 0.483 98 P HA 0.123 nan 4.420 nan 0.000 0.251 98 P C -0.238 177.051 177.300 -0.019 0.000 1.223 98 P CA -0.163 62.926 63.100 -0.017 0.000 0.796 98 P CB 0.136 31.825 31.700 -0.019 0.000 1.068 99 R N 0.798 121.287 120.500 -0.018 0.000 2.585 99 R HA 0.279 4.596 4.340 -0.038 0.000 0.275 99 R C 1.526 177.812 176.300 -0.024 0.000 1.018 99 R CA 0.856 56.944 56.100 -0.021 0.000 1.072 99 R CB -0.542 29.746 30.300 -0.021 0.000 0.953 99 R HN 0.144 nan 8.270 nan 0.000 0.419 100 G N 2.567 111.351 108.800 -0.027 0.000 2.622 100 G HA2 -0.380 3.557 3.960 -0.038 0.000 0.307 100 G HA3 -0.380 3.557 3.960 -0.038 0.000 0.307 100 G C 0.588 175.473 174.900 -0.024 0.000 1.226 100 G CA 0.343 45.426 45.100 -0.028 0.000 0.997 100 G HN 0.660 nan 8.290 nan 0.000 0.551 101 E N 2.628 122.815 120.200 -0.022 0.000 2.482 101 E HA 0.343 4.670 4.350 -0.038 0.000 0.196 101 E C 1.385 177.976 176.600 -0.016 0.000 1.047 101 E CA 1.363 57.752 56.400 -0.019 0.000 0.869 101 E CB -0.246 29.444 29.700 -0.017 0.000 0.836 101 E HN 2.014 nan 8.360 nan 0.000 0.520 102 G N 0.230 109.020 108.800 -0.017 0.000 2.617 102 G HA2 0.213 4.150 3.960 -0.038 0.000 0.686 102 G HA3 0.213 4.150 3.960 -0.038 0.000 0.686 102 G C -0.896 173.997 174.900 -0.012 0.000 1.214 102 G CA -0.514 44.577 45.100 -0.015 0.000 0.796 102 G HN 0.422 nan 8.290 nan 0.000 0.654 103 A N 0.813 123.626 122.820 -0.012 0.000 2.609 103 A HA 0.907 5.204 4.320 -0.038 0.000 0.291 103 A C -1.153 176.424 177.584 -0.012 0.000 1.096 103 A CA -0.806 51.227 52.037 -0.006 0.000 0.684 103 A CB 1.680 20.676 19.000 -0.008 0.000 1.282 103 A HN 1.545 nan 8.150 nan 0.000 0.412 104 L N 0.909 122.133 121.223 0.001 0.000 2.346 104 L HA 0.634 4.951 4.340 -0.038 0.000 0.276 104 L C -1.123 175.729 176.870 -0.031 0.000 1.006 104 L CA -0.323 54.495 54.840 -0.038 0.000 0.817 104 L CB 1.113 43.181 42.059 0.016 0.000 1.272 104 L HN 0.608 nan 8.230 nan 0.000 0.421 105 I N 2.833 123.331 120.570 -0.118 0.000 2.418 105 I HA 0.372 4.519 4.170 -0.038 0.000 0.287 105 I C -0.076 175.989 176.117 -0.087 0.000 1.008 105 I CA -0.240 61.048 61.300 -0.019 0.000 1.104 105 I CB 1.268 39.276 38.000 0.013 0.000 1.264 105 I HN 0.351 nan 8.210 nan 0.000 0.438 106 H N 7.023 126.184 119.070 0.152 0.000 2.489 106 H HA 0.686 5.219 4.556 -0.038 0.000 0.343 106 H C -0.981 174.490 175.328 0.238 0.000 1.086 106 H CA -0.389 55.724 56.048 0.108 0.000 1.198 106 H CB 1.947 31.728 29.762 0.032 0.000 1.490 106 H HN 0.545 nan 8.280 nan 0.000 0.504 107 F N -0.203 119.812 119.950 0.109 0.000 2.686 107 F HA 0.547 5.051 4.527 -0.038 0.000 0.311 107 F C -1.176 174.692 175.800 0.114 0.000 1.128 107 F CA -1.309 56.746 58.000 0.092 0.000 0.946 107 F CB 1.792 40.826 39.000 0.057 0.000 1.336 107 F HN 0.243 nan 8.300 nan 0.000 0.457 108 R N 1.695 122.349 120.500 0.257 0.000 2.445 108 R HA 0.718 5.035 4.340 -0.038 0.000 0.308 108 R C -1.406 175.147 176.300 0.422 0.000 0.961 108 R CA -0.450 55.784 56.100 0.224 0.000 0.862 108 R CB 1.816 32.235 30.300 0.198 0.000 1.144 108 R HN 0.957 nan 8.270 nan 0.000 0.447 109 S N 2.312 118.230 115.700 0.363 0.000 2.595 109 S HA 0.260 4.707 4.470 -0.038 0.000 0.281 109 S C -1.526 173.093 174.600 0.030 0.000 1.117 109 S CA -0.734 57.644 58.200 0.296 0.000 0.873 109 S CB 1.980 65.365 63.200 0.308 0.000 1.108 109 S HN 0.688 nan 8.310 nan 0.000 0.477 110 Q N 2.332 121.887 119.800 -0.408 0.000 2.293 110 Q HA 0.496 4.813 4.340 -0.038 0.000 0.261 110 Q C -1.166 174.602 176.000 -0.387 0.000 0.960 110 Q CA -0.902 54.402 55.803 -0.833 0.000 0.882 110 Q CB 1.259 29.067 28.738 -1.550 0.000 1.275 110 Q HN 0.682 nan 8.270 nan 0.000 0.445 111 L N 4.989 126.008 121.223 -0.339 0.000 2.433 111 L HA 0.051 4.368 4.340 -0.038 0.000 0.275 111 L C 0.137 176.842 176.870 -0.275 0.000 1.128 111 L CA 0.607 55.279 54.840 -0.279 0.000 0.875 111 L CB 0.561 42.379 42.059 -0.402 0.000 1.171 111 L HN 0.919 nan 8.230 nan 0.000 0.463 112 M N 3.630 123.104 119.600 -0.210 0.000 2.556 112 M HA 0.235 4.692 4.480 -0.038 0.000 0.264 112 M C 0.164 176.026 176.300 -0.731 0.000 1.163 112 M CA 0.924 55.990 55.300 -0.391 0.000 1.186 112 M CB -0.451 32.055 32.600 -0.155 0.000 1.321 112 M HN 0.516 nan 8.290 nan 0.000 0.485 113 H N -0.842 118.171 119.070 -0.095 0.000 2.996 113 H HA 0.537 5.070 4.556 -0.038 0.000 0.368 113 H C -1.132 174.202 175.328 0.010 0.000 1.185 113 H CA -0.622 55.351 56.048 -0.125 0.000 1.160 113 H CB 2.399 31.955 29.762 -0.343 0.000 1.820 113 H HN 0.048 nan 8.280 nan 0.000 0.547 114 I N 3.096 123.740 120.570 0.124 0.000 2.436 114 I HA 0.259 4.406 4.170 -0.038 0.000 0.289 114 I C -0.467 175.717 176.117 0.112 0.000 1.010 114 I CA -0.397 60.994 61.300 0.152 0.000 1.098 114 I CB 1.806 39.873 38.000 0.112 0.000 1.266 114 I HN 0.143 nan 8.210 nan 0.000 0.434 115 L N 5.467 126.785 121.223 0.158 0.000 2.346 115 L HA 0.385 4.702 4.340 -0.038 0.000 0.274 115 L C 0.366 177.286 176.870 0.083 0.000 1.007 115 L CA -0.431 54.463 54.840 0.090 0.000 0.818 115 L CB 2.213 44.344 42.059 0.121 0.000 1.284 115 L HN 0.548 nan 8.230 nan 0.000 0.424 116 Q N 0.397 120.222 119.800 0.041 0.000 2.394 116 Q HA 0.148 4.465 4.340 -0.038 0.000 0.218 116 Q C -0.401 175.615 176.000 0.027 0.000 0.907 116 Q CA 0.892 56.714 55.803 0.032 0.000 0.919 116 Q CB 0.776 29.522 28.738 0.015 0.000 1.051 116 Q HN 0.404 nan 8.270 nan 0.000 0.538 117 E N 0.009 120.221 120.200 0.019 0.000 2.227 117 E HA 0.250 4.577 4.350 -0.038 0.000 0.268 117 E C -1.975 174.638 176.600 0.022 0.000 0.907 117 E CA -1.807 54.601 56.400 0.014 0.000 0.786 117 E CB 1.338 31.037 29.700 -0.001 0.000 1.191 117 E HN 0.030 nan 8.360 nan 0.000 0.411 118 P HA 0.024 nan 4.420 nan 0.000 0.245 118 P C 0.152 177.463 177.300 0.018 0.000 1.212 118 P CA 0.399 63.508 63.100 0.015 0.000 0.774 118 P CB 0.367 32.074 31.700 0.012 0.000 0.999 119 V N -5.060 114.871 119.914 0.029 0.000 3.120 119 V HA 0.510 4.607 4.120 -0.038 0.000 0.303 119 V C -3.325 172.793 176.094 0.040 0.000 1.238 119 V CA -3.126 59.190 62.300 0.026 0.000 1.008 119 V CB 1.533 33.367 31.823 0.018 0.000 1.064 119 V HN -0.357 nan 8.190 nan 0.000 0.434 120 P HA 0.514 nan 4.420 nan 0.000 0.270 120 P C -0.776 176.557 177.300 0.054 0.000 1.242 120 P CA 0.370 63.498 63.100 0.047 0.000 0.768 120 P CB 0.279 31.997 31.700 0.029 0.000 0.820 121 M N 2.405 122.062 119.600 0.095 0.000 2.484 121 M HA 0.681 5.138 4.480 -0.038 0.000 0.289 121 M C -0.798 175.591 176.300 0.148 0.000 1.206 121 M CA -0.811 54.528 55.300 0.065 0.000 0.892 121 M CB 2.833 35.434 32.600 0.002 0.000 1.712 121 M HN 0.146 nan 8.290 nan 0.000 0.462 122 A N 1.800 124.675 122.820 0.091 0.000 2.330 122 A HA 0.889 5.186 4.320 -0.038 0.000 0.327 122 A C -1.598 175.997 177.584 0.020 0.000 1.155 122 A CA -0.443 51.711 52.037 0.194 0.000 0.803 122 A CB 0.569 19.769 19.000 0.334 0.000 1.208 122 A HN 0.733 nan 8.150 nan 0.000 0.477 123 F N 2.330 122.283 119.950 0.004 0.000 2.361 123 F HA 0.486 4.991 4.527 -0.038 0.000 0.364 123 F C -0.008 175.814 175.800 0.037 0.000 1.117 123 F CA -0.225 57.751 58.000 -0.040 0.000 1.071 123 F CB 1.352 40.142 39.000 -0.349 0.000 1.188 123 F HN 0.358 nan 8.300 nan 0.000 0.464 124 L N 2.515 123.884 121.223 0.243 0.000 2.352 124 L HA 0.525 4.842 4.340 -0.038 0.000 0.269 124 L C 0.373 177.438 176.870 0.325 0.000 1.034 124 L CA -0.919 54.049 54.840 0.213 0.000 0.806 124 L CB 1.783 43.950 42.059 0.180 0.000 1.244 124 L HN 0.584 nan 8.230 nan 0.000 0.447 125 S N 1.041 116.857 115.700 0.193 0.000 2.593 125 S HA 0.512 4.959 4.470 -0.038 0.000 0.269 125 S C -0.343 174.357 174.600 0.167 0.000 1.334 125 S CA -0.575 57.721 58.200 0.160 0.000 1.015 125 S CB 0.659 63.879 63.200 0.033 0.000 0.912 125 S HN 0.422 nan 8.310 nan 0.000 0.541 126 I N 3.046 123.677 120.570 0.102 0.000 2.354 126 I HA 0.328 4.475 4.170 -0.038 0.000 0.286 126 I C -1.925 174.235 176.117 0.071 0.000 1.007 126 I CA -2.299 59.040 61.300 0.065 0.000 1.167 126 I CB 1.593 39.601 38.000 0.013 0.000 1.320 126 I HN 0.593 nan 8.210 nan 0.000 0.458 127 P HA 0.146 nan 4.420 nan 0.000 0.272 127 P C -0.102 177.237 177.300 0.065 0.000 1.240 127 P CA -0.262 62.923 63.100 0.141 0.000 0.791 127 P CB 1.032 32.866 31.700 0.222 0.000 0.978 128 N N -0.565 118.175 118.700 0.065 0.000 2.244 128 N HA -0.045 4.672 4.740 -0.038 0.000 0.183 128 N C 0.955 176.481 175.510 0.027 0.000 1.016 128 N CA 1.237 54.309 53.050 0.038 0.000 0.866 128 N CB -0.347 38.164 38.487 0.040 0.000 0.980 128 N HN 0.659 nan 8.380 nan 0.000 0.430 129 T N -2.764 111.816 114.554 0.042 0.000 2.901 129 T HA 0.749 5.076 4.350 -0.038 0.000 0.293 129 T C -0.356 174.379 174.700 0.059 0.000 1.084 129 T CA -0.891 61.230 62.100 0.036 0.000 1.008 129 T CB 2.457 71.350 68.868 0.041 0.000 1.170 129 T HN -0.180 nan 8.240 nan 0.000 0.509 130 M N 0.963 120.595 119.600 0.053 0.000 2.575 130 M HA 0.425 4.882 4.480 -0.038 0.000 0.284 130 M C -1.276 175.084 176.300 0.100 0.000 1.253 130 M CA -1.027 54.336 55.300 0.104 0.000 0.861 130 M CB 2.693 35.317 32.600 0.040 0.000 1.733 130 M HN 0.495 nan 8.290 nan 0.000 0.462 131 Q N 2.004 121.891 119.800 0.146 0.000 2.303 131 Q HA 0.538 4.855 4.340 -0.038 0.000 0.257 131 Q C -1.050 175.030 176.000 0.133 0.000 0.941 131 Q CA -0.339 55.537 55.803 0.121 0.000 0.931 131 Q CB 1.757 30.569 28.738 0.124 0.000 1.215 131 Q HN 0.488 nan 8.270 nan 0.000 0.437 132 V N 1.753 121.717 119.914 0.084 0.000 2.459 132 V HA 0.391 4.488 4.120 -0.038 0.000 0.295 132 V C -0.003 176.130 176.094 0.065 0.000 1.029 132 V CA -0.613 61.728 62.300 0.070 0.000 0.874 132 V CB 1.926 33.767 31.823 0.031 0.000 0.985 132 V HN 0.651 nan 8.190 nan 0.000 0.438 133 S N 5.394 121.140 115.700 0.078 0.000 2.448 133 S HA 0.585 5.032 4.470 -0.038 0.000 0.320 133 S C -0.349 174.270 174.600 0.032 0.000 1.071 133 S CA -0.726 57.510 58.200 0.060 0.000 1.113 133 S CB 0.756 64.011 63.200 0.092 0.000 0.972 133 S HN 0.871 nan 8.310 nan 0.000 0.465 134 Q N 2.398 122.206 119.800 0.014 0.000 2.553 134 Q HA 0.560 4.877 4.340 -0.038 0.000 0.293 134 Q C 0.032 176.028 176.000 -0.007 0.000 1.038 134 Q CA -1.149 54.654 55.803 -0.000 0.000 0.777 134 Q CB 0.856 29.589 28.738 -0.009 0.000 1.487 134 Q HN 0.154 nan 8.270 nan 0.000 0.426 135 R N 0.332 120.824 120.500 -0.013 0.000 2.093 135 R HA 0.134 4.451 4.340 -0.038 0.000 0.224 135 R C 0.329 176.615 176.300 -0.023 0.000 1.101 135 R CA 0.828 56.917 56.100 -0.017 0.000 0.979 135 R CB -0.354 29.934 30.300 -0.020 0.000 0.877 135 R HN 0.584 nan 8.270 nan 0.000 0.441 136 R N 2.040 122.521 120.500 -0.031 0.000 2.570 136 R HA -0.023 4.294 4.340 -0.038 0.000 0.277 136 R C 1.436 177.716 176.300 -0.033 0.000 1.039 136 R CA 0.305 56.380 56.100 -0.040 0.000 1.065 136 R CB 0.392 30.659 30.300 -0.055 0.000 0.964 136 R HN 0.245 nan 8.270 nan 0.000 0.428 137 K N 1.821 122.202 120.400 -0.031 0.000 2.379 137 K HA 0.006 4.303 4.320 -0.038 0.000 0.194 137 K C 0.087 176.675 176.600 -0.021 0.000 1.031 137 K CA 0.602 56.877 56.287 -0.020 0.000 1.037 137 K CB 0.424 32.916 32.500 -0.013 0.000 0.824 137 K HN 0.723 nan 8.250 nan 0.000 0.516 138 E N 1.112 121.289 120.200 -0.037 0.000 2.449 138 E HA 0.406 4.733 4.350 -0.038 0.000 0.278 138 E C -2.936 173.602 176.600 -0.104 0.000 0.992 138 E CA -2.245 54.129 56.400 -0.044 0.000 0.807 138 E CB 1.422 31.113 29.700 -0.015 0.000 1.350 138 E HN -0.157 nan 8.360 nan 0.000 0.462 139 P HA 0.302 nan 4.420 nan 0.000 0.276 139 P C -1.045 175.930 177.300 -0.541 0.000 1.244 139 P CA -0.558 62.333 63.100 -0.348 0.000 0.801 139 P CB 0.856 32.311 31.700 -0.407 0.000 1.006 140 R N 0.934 121.091 120.500 -0.571 0.000 2.534 140 R HA 0.517 4.834 4.340 -0.038 0.000 0.301 140 R C -0.725 175.224 176.300 -0.584 0.000 0.961 140 R CA -0.531 55.290 56.100 -0.466 0.000 0.871 140 R CB 1.097 31.276 30.300 -0.202 0.000 1.170 140 R HN 0.352 nan 8.270 nan 0.000 0.446 141 F N 1.658 121.633 119.950 0.042 0.000 2.408 141 F HA 0.249 4.753 4.527 -0.038 0.000 0.344 141 F C 1.022 176.863 175.800 0.067 0.000 1.112 141 F CA -0.768 57.268 58.000 0.061 0.000 1.096 141 F CB 1.004 40.042 39.000 0.064 0.000 1.129 141 F HN 0.222 nan 8.300 nan 0.000 0.486 142 E N 3.967 124.301 120.200 0.222 0.000 2.390 142 E HA 0.541 4.868 4.350 -0.038 0.000 0.261 142 E C -0.745 175.950 176.600 0.158 0.000 1.076 142 E CA -0.207 56.283 56.400 0.149 0.000 0.905 142 E CB 1.247 31.015 29.700 0.113 0.000 0.984 142 E HN 0.497 nan 8.360 nan 0.000 0.427 143 L N -0.602 120.692 121.223 0.119 0.000 3.170 143 L HA 0.424 4.741 4.340 -0.038 0.000 0.286 143 L C -1.402 175.525 176.870 0.095 0.000 1.006 143 L CA -1.012 53.892 54.840 0.105 0.000 0.993 143 L CB 0.636 42.761 42.059 0.110 0.000 1.549 143 L HN 0.260 nan 8.230 nan 0.000 0.387 144 N N 0.099 118.854 118.700 0.091 0.000 2.685 144 N HA 0.725 5.442 4.740 -0.038 0.000 0.252 144 N C -1.811 173.765 175.510 0.109 0.000 1.261 144 N CA -0.204 52.904 53.050 0.097 0.000 0.768 144 N CB 1.238 39.776 38.487 0.084 0.000 1.304 144 N HN 0.606 nan 8.380 nan 0.000 0.536 145 L N 1.008 122.302 121.223 0.117 0.000 2.325 145 L HA 0.832 5.149 4.340 -0.038 0.000 0.281 145 L C 0.280 177.240 176.870 0.150 0.000 1.004 145 L CA -1.172 53.752 54.840 0.139 0.000 0.823 145 L CB 1.726 43.859 42.059 0.123 0.000 1.236 145 L HN 0.358 nan 8.230 nan 0.000 0.415 146 A N 2.312 125.259 122.820 0.212 0.000 2.386 146 A HA 0.827 5.124 4.320 -0.038 0.000 0.248 146 A C 0.463 178.152 177.584 0.175 0.000 1.082 146 A CA 0.580 52.771 52.037 0.257 0.000 0.789 146 A CB 0.733 19.950 19.000 0.362 0.000 1.025 146 A HN 0.886 nan 8.150 nan 0.000 0.490 147 G N 0.680 109.454 108.800 -0.043 0.000 2.494 147 G HA2 0.546 4.483 3.960 -0.038 0.000 0.308 147 G HA3 0.546 4.483 3.960 -0.038 0.000 0.308 147 G C -1.682 172.989 174.900 -0.382 0.000 1.263 147 G CA -0.702 44.044 45.100 -0.591 0.000 0.840 147 G HN 0.613 nan 8.290 nan 0.000 0.479 148 K N -0.406 119.745 120.400 -0.414 0.000 2.375 148 K HA 0.664 4.961 4.320 -0.038 0.000 0.249 148 K C -1.257 175.202 176.600 -0.235 0.000 0.942 148 K CA -0.780 55.373 56.287 -0.223 0.000 0.806 148 K CB 2.506 34.892 32.500 -0.191 0.000 1.227 148 K HN 0.765 nan 8.250 nan 0.000 0.430 149 V N 3.768 123.575 119.914 -0.178 0.000 2.357 149 V HA 0.380 4.477 4.120 -0.038 0.000 0.284 149 V C -1.083 174.952 176.094 -0.099 0.000 1.018 149 V CA -0.950 61.189 62.300 -0.269 0.000 0.841 149 V CB 1.096 32.657 31.823 -0.436 0.000 0.991 149 V HN 0.620 nan 8.190 nan 0.000 0.437 150 L N 8.035 129.203 121.223 -0.091 0.000 2.275 150 L HA 0.703 5.020 4.340 -0.038 0.000 0.288 150 L C -1.090 175.876 176.870 0.159 0.000 1.046 150 L CA 0.111 54.966 54.840 0.024 0.000 0.805 150 L CB 1.045 43.093 42.059 -0.019 0.000 1.193 150 L HN 0.725 nan 8.230 nan 0.000 0.426 151 F N 4.524 124.513 119.950 0.065 0.000 2.605 151 F HA 0.285 4.792 4.527 -0.034 0.000 0.320 151 F C -0.199 175.679 175.800 0.129 0.000 1.159 151 F CA -0.729 57.331 58.000 0.101 0.000 0.999 151 F CB 1.102 40.230 39.000 0.214 0.000 1.258 151 F HN 0.645 nan 8.300 nan 0.000 0.464 152 D N 5.308 125.434 120.400 -0.456 0.000 2.701 152 D HA -0.213 4.404 4.640 -0.038 0.000 0.235 152 D C 0.548 176.798 176.300 -0.082 0.000 1.155 152 D CA 1.750 55.541 54.000 -0.349 0.000 0.649 152 D CB -0.431 40.081 40.800 -0.479 0.000 1.050 152 D HN 0.781 nan 8.370 nan 0.000 0.425 153 E N -2.726 117.460 120.200 -0.024 0.000 4.005 153 E HA -0.306 4.021 4.350 -0.038 0.000 0.349 153 E C 0.382 177.030 176.600 0.080 0.000 0.635 153 E CA 1.682 58.094 56.400 0.021 0.000 1.238 153 E CB -1.673 28.032 29.700 0.008 0.000 1.698 153 E HN 0.844 nan 8.360 nan 0.000 0.418 154 H N 0.860 119.955 119.070 0.041 0.000 2.582 154 H HA 0.489 5.027 4.556 -0.030 0.000 0.345 154 H C 0.094 175.487 175.328 0.108 0.000 1.104 154 H CA 0.053 56.150 56.048 0.082 0.000 1.390 154 H CB 0.621 30.453 29.762 0.116 0.000 1.461 154 H HN -0.061 nan 8.280 nan 0.000 0.551 155 R N 3.376 123.520 120.500 -0.592 0.000 2.439 155 R HA 0.410 4.727 4.340 -0.038 0.000 0.310 155 R C -0.561 175.478 176.300 -0.436 0.000 0.955 155 R CA -0.735 55.160 56.100 -0.340 0.000 0.853 155 R CB 1.926 32.123 30.300 -0.172 0.000 1.171 155 R HN 0.817 nan 8.270 nan 0.000 0.449 156 G N 1.579 110.340 108.800 -0.065 0.000 2.417 156 G HA2 0.268 4.205 3.960 -0.038 0.000 0.334 156 G HA3 0.268 4.205 3.960 -0.038 0.000 0.334 156 G C -0.767 174.189 174.900 0.093 0.000 1.150 156 G CA -0.519 44.650 45.100 0.115 0.000 0.923 156 G HN 0.397 nan 8.290 nan 0.000 0.485 157 D N -0.829 119.646 120.400 0.125 0.000 2.372 157 D HA 0.467 5.084 4.640 -0.038 0.000 0.243 157 D C 0.603 176.999 176.300 0.159 0.000 1.121 157 D CA 0.209 54.286 54.000 0.128 0.000 0.898 157 D CB 1.252 42.139 40.800 0.146 0.000 1.202 157 D HN 0.652 nan 8.370 nan 0.000 0.428 158 C N -0.558 118.822 119.300 0.132 0.000 3.321 158 C HA 0.726 5.163 4.460 -0.038 0.000 0.329 158 C C -1.271 173.818 174.990 0.165 0.000 1.394 158 C CA -0.788 58.344 59.018 0.190 0.000 1.291 158 C CB 1.508 29.328 27.740 0.135 0.000 1.606 158 C HN 0.594 nan 8.230 nan 0.000 0.463 159 E N 0.724 121.056 120.200 0.219 0.000 2.260 159 E HA 0.462 4.789 4.350 -0.038 0.000 0.266 159 E C -1.549 175.178 176.600 0.212 0.000 0.887 159 E CA -0.582 55.927 56.400 0.182 0.000 0.777 159 E CB 2.141 31.941 29.700 0.167 0.000 1.205 159 E HN 0.650 nan 8.360 nan 0.000 0.414 160 L N 3.770 125.090 121.223 0.160 0.000 2.410 160 L HA 0.143 4.460 4.340 -0.038 0.000 0.273 160 L C 0.861 177.822 176.870 0.152 0.000 1.144 160 L CA 0.527 55.468 54.840 0.170 0.000 0.863 160 L CB 0.281 42.402 42.059 0.103 0.000 1.140 160 L HN 0.477 nan 8.230 nan 0.000 0.463 161 R N 1.995 122.588 120.500 0.155 0.000 2.250 161 R HA 0.270 4.587 4.340 -0.038 0.000 0.194 161 R C -0.627 175.731 176.300 0.097 0.000 0.927 161 R CA 0.270 56.437 56.100 0.113 0.000 1.052 161 R CB -0.152 30.203 30.300 0.091 0.000 1.055 161 R HN 0.885 nan 8.270 nan 0.000 0.537 162 D N -0.981 119.480 120.400 0.103 0.000 2.609 162 D HA 0.408 5.025 4.640 -0.038 0.000 0.239 162 D C -1.254 175.113 176.300 0.111 0.000 1.229 162 D CA -0.778 53.277 54.000 0.091 0.000 0.808 162 D CB 1.272 42.094 40.800 0.036 0.000 1.448 162 D HN -0.150 nan 8.370 nan 0.000 0.433 163 L N 0.895 122.201 121.223 0.137 0.000 2.455 163 L HA 0.798 5.115 4.340 -0.038 0.000 0.264 163 L C -1.147 175.841 176.870 0.198 0.000 0.968 163 L CA -0.007 54.944 54.840 0.185 0.000 0.827 163 L CB 1.931 44.112 42.059 0.203 0.000 1.317 163 L HN 0.873 nan 8.230 nan 0.000 0.407 164 S N 3.198 119.003 115.700 0.175 0.000 2.740 164 S HA 0.624 5.071 4.470 -0.038 0.000 0.300 164 S C 0.711 175.458 174.600 0.244 0.000 1.147 164 S CA -0.817 57.470 58.200 0.144 0.000 0.871 164 S CB 1.748 64.947 63.200 -0.001 0.000 1.173 164 S HN 0.688 nan 8.310 nan 0.000 0.510 165 R N 0.298 120.915 120.500 0.195 0.000 2.148 165 R HA 0.056 4.373 4.340 -0.038 0.000 0.227 165 R C 1.416 177.881 176.300 0.275 0.000 1.103 165 R CA 1.523 57.745 56.100 0.203 0.000 0.983 165 R CB -0.342 30.038 30.300 0.132 0.000 0.874 165 R HN 0.632 nan 8.270 nan 0.000 0.451 166 S N -1.154 114.654 115.700 0.180 0.000 2.505 166 S HA 0.257 4.704 4.470 -0.038 0.000 0.216 166 S C 0.520 174.966 174.600 -0.256 0.000 1.018 166 S CA 0.163 58.435 58.200 0.120 0.000 0.911 166 S CB 1.575 64.789 63.200 0.023 0.000 0.818 166 S HN 0.503 nan 8.310 nan 0.000 0.497 167 G N 0.289 108.781 108.800 -0.514 0.000 2.706 167 G HA2 0.575 4.512 3.960 -0.038 0.000 0.307 167 G HA3 0.575 4.512 3.960 -0.038 0.000 0.307 167 G C -1.377 173.124 174.900 -0.664 0.000 1.307 167 G CA -0.083 44.330 45.100 -1.144 0.000 0.790 167 G HN 0.664 nan 8.290 nan 0.000 0.503 168 C N -1.509 117.543 119.300 -0.412 0.000 3.306 168 C HA 0.919 5.356 4.460 -0.038 0.000 0.335 168 C C -0.852 174.162 174.990 0.040 0.000 1.382 168 C CA -1.072 57.925 59.018 -0.034 0.000 1.254 168 C CB 1.261 29.116 27.740 0.192 0.000 1.555 168 C HN 1.173 nan 8.230 nan 0.000 0.463 169 R N 0.698 121.262 120.500 0.106 0.000 2.599 169 R HA 0.848 5.165 4.340 -0.038 0.000 0.295 169 R C -1.137 175.300 176.300 0.229 0.000 0.963 169 R CA -0.334 55.825 56.100 0.098 0.000 0.883 169 R CB 1.328 31.643 30.300 0.024 0.000 1.171 169 R HN 1.067 nan 8.270 nan 0.000 0.450 170 F N 3.523 123.533 119.950 0.100 0.000 2.626 170 F HA 0.659 5.162 4.527 -0.040 0.000 0.311 170 F C -1.216 174.704 175.800 0.200 0.000 1.088 170 F CA -1.354 56.718 58.000 0.120 0.000 0.949 170 F CB 1.196 40.246 39.000 0.084 0.000 1.322 170 F HN 0.435 nan 8.300 nan 0.000 0.461 171 I N 0.071 120.826 120.570 0.308 0.000 3.002 171 I HA 0.944 5.091 4.170 -0.038 0.000 0.310 171 I C -0.743 175.598 176.117 0.374 0.000 1.087 171 I CA -0.832 60.605 61.300 0.230 0.000 1.017 171 I CB 2.442 40.529 38.000 0.145 0.000 1.226 171 I HN 0.924 nan 8.210 nan 0.000 0.443 172 T N 0.198 114.958 114.554 0.342 0.000 2.887 172 T HA 0.698 5.025 4.350 -0.038 0.000 0.292 172 T C -2.931 171.901 174.700 0.221 0.000 1.087 172 T CA -1.993 60.302 62.100 0.324 0.000 1.009 172 T CB 1.542 70.648 68.868 0.397 0.000 1.203 172 T HN 0.487 nan 8.240 nan 0.000 0.518 173 P HA 0.245 nan 4.420 nan 0.000 0.271 173 P C -1.638 175.729 177.300 0.112 0.000 1.218 173 P CA -1.450 61.730 63.100 0.133 0.000 0.780 173 P CB 0.310 32.081 31.700 0.118 0.000 0.901 174 P HA -0.144 nan 4.420 nan 0.000 0.218 174 P C 0.853 178.158 177.300 0.009 0.000 1.146 174 P CA 1.572 64.685 63.100 0.022 0.000 0.813 174 P CB 0.046 31.732 31.700 -0.025 0.000 0.778 175 L N -1.392 119.847 121.223 0.027 0.000 2.591 175 L HA 0.206 4.523 4.340 -0.038 0.000 0.228 175 L C 1.586 178.477 176.870 0.034 0.000 1.133 175 L CA -0.323 54.528 54.840 0.017 0.000 0.880 175 L CB -0.761 41.312 42.059 0.023 0.000 1.033 175 L HN -0.056 nan 8.230 nan 0.000 0.450 176 G N 0.492 109.331 108.800 0.065 0.000 2.636 176 G HA2 0.017 3.954 3.960 -0.038 0.000 0.246 176 G HA3 0.017 3.954 3.960 -0.038 0.000 0.246 176 G C -0.048 174.858 174.900 0.009 0.000 1.216 176 G CA -0.383 44.768 45.100 0.085 0.000 0.854 176 G HN -0.038 nan 8.290 nan 0.000 0.572 177 K N 0.039 120.420 120.400 -0.033 0.000 2.436 177 K HA 0.063 4.360 4.320 -0.038 0.000 0.275 177 K C -0.179 176.173 176.600 -0.413 0.000 0.999 177 K CA 0.318 56.479 56.287 -0.210 0.000 0.980 177 K CB 0.127 32.465 32.500 -0.270 0.000 0.919 177 K HN 0.345 nan 8.250 nan 0.000 0.484 178 T N 4.157 118.488 114.554 -0.371 0.000 2.837 178 T HA 0.324 4.651 4.350 -0.038 0.000 0.285 178 T C -0.850 173.532 174.700 -0.529 0.000 0.984 178 T CA -0.288 61.632 62.100 -0.299 0.000 1.049 178 T CB 0.247 69.074 68.868 -0.067 0.000 0.947 178 T HN 0.308 nan 8.240 nan 0.000 0.472 179 Y N 1.466 121.767 120.300 0.002 0.000 2.387 179 Y HA 0.573 5.126 4.550 0.005 0.000 0.330 179 Y C 0.520 176.429 175.900 0.015 0.000 1.133 179 Y CA -1.062 56.940 58.100 -0.164 0.000 1.152 179 Y CB 1.099 39.309 38.460 -0.417 0.000 1.215 179 Y HN 0.410 nan 8.280 nan 0.000 0.466 180 Q N 0.605 120.448 119.800 0.072 0.000 2.257 180 Q HA 0.512 4.829 4.340 -0.038 0.000 0.262 180 Q C -1.141 174.904 176.000 0.074 0.000 0.997 180 Q CA -0.867 54.981 55.803 0.075 0.000 0.873 180 Q CB 1.587 30.351 28.738 0.044 0.000 1.312 180 Q HN 0.556 nan 8.270 nan 0.000 0.450 181 V N 3.352 123.308 119.914 0.069 0.000 2.644 181 V HA 0.228 4.325 4.120 -0.038 0.000 0.305 181 V C 1.492 177.614 176.094 0.046 0.000 1.053 181 V CA 1.958 64.291 62.300 0.054 0.000 1.186 181 V CB 0.021 31.865 31.823 0.035 0.000 0.895 181 V HN 1.047 nan 8.190 nan 0.000 0.490 182 G N 3.641 112.466 108.800 0.042 0.000 2.234 182 G HA2 -0.202 3.735 3.960 -0.038 0.000 0.235 182 G HA3 -0.202 3.735 3.960 -0.038 0.000 0.235 182 G C -0.015 174.921 174.900 0.059 0.000 0.997 182 G CA 0.056 45.184 45.100 0.047 0.000 0.623 182 G HN 0.691 nan 8.290 nan 0.000 0.514 183 D N 0.957 121.379 120.400 0.037 0.000 2.455 183 D HA 0.385 5.002 4.640 -0.038 0.000 0.241 183 D C 1.002 177.327 176.300 0.042 0.000 1.138 183 D CA 0.314 54.326 54.000 0.021 0.000 0.877 183 D CB 0.584 41.235 40.800 -0.248 0.000 1.187 183 D HN 0.372 nan 8.370 nan 0.000 0.451 184 L N 2.917 124.256 121.223 0.194 0.000 2.255 184 L HA 0.338 4.655 4.340 -0.038 0.000 0.289 184 L C 0.413 177.408 176.870 0.208 0.000 1.046 184 L CA -0.746 54.191 54.840 0.162 0.000 0.816 184 L CB 0.607 42.766 42.059 0.167 0.000 1.197 184 L HN 0.140 nan 8.230 nan 0.000 0.427 185 V N 0.662 120.603 119.914 0.045 0.000 3.181 185 V HA 1.010 5.107 4.120 -0.038 0.000 0.314 185 V C -0.327 175.740 176.094 -0.044 0.000 1.173 185 V CA -0.769 61.525 62.300 -0.009 0.000 1.052 185 V CB 1.982 33.601 31.823 -0.339 0.000 1.123 185 V HN 0.710 nan 8.190 nan 0.000 0.454 186 A N 1.808 124.572 122.820 -0.094 0.000 2.375 186 A HA 0.779 5.076 4.320 -0.038 0.000 0.295 186 A C -0.898 176.571 177.584 -0.192 0.000 1.066 186 A CA -0.584 51.391 52.037 -0.104 0.000 0.722 186 A CB 0.974 19.941 19.000 -0.055 0.000 1.206 186 A HN 0.942 nan 8.150 nan 0.000 0.435 187 L N 2.383 123.475 121.223 -0.218 0.000 2.278 187 L HA 0.326 4.643 4.340 -0.038 0.000 0.287 187 L C 0.016 176.765 176.870 -0.201 0.000 1.072 187 L CA -0.024 54.648 54.840 -0.281 0.000 0.819 187 L CB 1.038 42.915 42.059 -0.303 0.000 1.176 187 L HN 0.737 nan 8.230 nan 0.000 0.435 188 E N 4.646 124.711 120.200 -0.225 0.000 2.028 188 E HA 0.316 4.643 4.350 -0.038 0.000 0.266 188 E C -0.628 175.785 176.600 -0.312 0.000 0.962 188 E CA -0.561 55.716 56.400 -0.205 0.000 0.784 188 E CB 1.183 30.763 29.700 -0.200 0.000 1.114 188 E HN 0.351 nan 8.360 nan 0.000 0.414 189 I N 3.304 123.781 120.570 -0.156 0.000 2.371 189 I HA 0.149 4.296 4.170 -0.038 0.000 0.290 189 I C 0.296 176.442 176.117 0.047 0.000 1.028 189 I CA -0.665 60.577 61.300 -0.096 0.000 1.345 189 I CB -0.273 37.764 38.000 0.062 0.000 1.407 189 I HN 0.356 nan 8.210 nan 0.000 0.501 190 F N 4.156 124.196 119.950 0.150 0.000 2.578 190 F HA 0.005 4.509 4.527 -0.038 0.000 0.381 190 F C 1.858 177.698 175.800 0.067 0.000 1.069 190 F CA 0.106 58.150 58.000 0.072 0.000 1.231 190 F CB 0.117 39.145 39.000 0.046 0.000 1.086 190 F HN 0.579 nan 8.300 nan 0.000 0.564 191 S N -0.189 115.480 115.700 -0.051 0.000 2.478 191 S HA 0.010 4.457 4.470 -0.038 0.000 0.222 191 S C 0.170 174.675 174.600 -0.160 0.000 1.008 191 S CA 0.165 58.044 58.200 -0.535 0.000 0.928 191 S CB -0.423 62.196 63.200 -0.968 0.000 0.781 191 S HN 0.698 nan 8.310 nan 0.000 0.518 192 D N 0.459 120.838 120.400 -0.035 0.000 2.419 192 D HA 0.243 4.860 4.640 -0.038 0.000 0.234 192 D C 0.699 177.000 176.300 0.002 0.000 1.014 192 D CA -0.835 53.153 54.000 -0.020 0.000 0.919 192 D CB 1.050 41.820 40.800 -0.050 0.000 1.366 192 D HN -0.091 nan 8.370 nan 0.000 0.490 193 L N -0.109 121.110 121.223 -0.007 0.000 2.633 193 L HA -0.034 4.283 4.340 -0.038 0.000 0.235 193 L C 1.677 178.499 176.870 -0.079 0.000 1.163 193 L CA 0.962 55.791 54.840 -0.019 0.000 0.859 193 L CB -1.323 40.732 42.059 -0.006 0.000 0.973 193 L HN 0.526 nan 8.230 nan 0.000 0.451 194 R N -0.579 119.854 120.500 -0.113 0.000 2.700 194 R HA 0.340 4.657 4.340 -0.038 0.000 0.377 194 R C 1.210 177.347 176.300 -0.272 0.000 1.130 194 R CA 0.529 56.535 56.100 -0.156 0.000 1.055 194 R CB 0.187 30.427 30.300 -0.100 0.000 1.387 194 R HN 0.279 nan 8.270 nan 0.000 0.580 195 G N 0.367 108.881 108.800 -0.477 0.000 2.601 195 G HA2 -0.497 3.440 3.960 -0.038 0.000 0.306 195 G HA3 -0.497 3.440 3.960 -0.038 0.000 0.306 195 G C 0.706 175.425 174.900 -0.301 0.000 1.172 195 G CA 0.726 45.260 45.100 -0.943 0.000 0.966 195 G HN 0.400 nan 8.290 nan 0.000 0.542 196 T N -0.072 114.384 114.554 -0.163 0.000 13.621 196 T HA -0.366 3.961 4.350 -0.038 0.000 0.419 196 T C 1.070 175.816 174.700 0.076 0.000 1.441 196 T CA 4.032 66.118 62.100 -0.024 0.000 2.349 196 T CB -1.416 67.424 68.868 -0.046 0.000 2.788 196 T HN 1.776 nan 8.240 nan 0.000 0.506 197 K N 3.550 123.981 120.400 0.051 0.000 2.087 197 K HA 0.643 4.940 4.320 -0.038 0.000 0.255 197 K C -0.221 176.427 176.600 0.079 0.000 0.988 197 K CA -0.437 55.875 56.287 0.042 0.000 0.915 197 K CB 1.521 33.998 32.500 -0.039 0.000 1.043 197 K HN 0.738 nan 8.250 nan 0.000 0.457 198 T N -1.490 113.064 114.554 0.001 0.000 2.896 198 T HA 0.476 4.803 4.350 -0.038 0.000 0.297 198 T C -0.457 174.194 174.700 -0.081 0.000 1.108 198 T CA -0.920 61.163 62.100 -0.029 0.000 1.004 198 T CB 0.508 69.357 68.868 -0.031 0.000 1.159 198 T HN 0.360 nan 8.240 nan 0.000 0.499 199 F N 1.483 121.413 119.950 -0.034 0.000 2.450 199 F HA 0.427 4.931 4.527 -0.039 0.000 0.339 199 F C -1.851 173.908 175.800 -0.069 0.000 1.146 199 F CA -1.810 56.163 58.000 -0.044 0.000 1.267 199 F CB -0.103 38.867 39.000 -0.050 0.000 1.178 199 F HN 0.347 nan 8.300 nan 0.000 0.585 200 P HA -0.030 nan 4.420 nan 0.000 0.264 200 P C -2.353 174.943 177.300 -0.007 0.000 1.183 200 P CA -0.583 62.537 63.100 0.033 0.000 0.763 200 P CB -0.216 31.494 31.700 0.017 0.000 0.807 201 P HA -0.049 nan 4.420 nan 0.000 0.264 201 P C -0.701 176.518 177.300 -0.134 0.000 1.183 201 P CA 0.751 63.803 63.100 -0.081 0.000 0.763 201 P CB 0.474 32.133 31.700 -0.068 0.000 0.807 202 L N 3.768 124.894 121.223 -0.161 0.000 2.288 202 L HA 0.245 4.562 4.340 -0.038 0.000 0.283 202 L C 1.146 177.971 176.870 -0.075 0.000 1.072 202 L CA -0.428 54.265 54.840 -0.245 0.000 0.862 202 L CB 0.117 42.048 42.059 -0.213 0.000 1.245 202 L HN 0.390 nan 8.230 nan 0.000 0.432 203 T N -0.374 114.147 114.554 -0.055 0.000 2.837 203 T HA 0.835 5.162 4.350 -0.038 0.000 0.285 203 T C 0.323 175.122 174.700 0.164 0.000 0.984 203 T CA -0.441 61.681 62.100 0.036 0.000 1.049 203 T CB 2.351 71.223 68.868 0.006 0.000 0.947 203 T HN 0.726 nan 8.240 nan 0.000 0.472 204 G N 1.421 110.306 108.800 0.140 0.000 2.340 204 G HA2 0.467 4.404 3.960 -0.038 0.000 0.299 204 G HA3 0.467 4.404 3.960 -0.038 0.000 0.299 204 G C -1.877 173.070 174.900 0.077 0.000 1.291 204 G CA -1.114 44.075 45.100 0.149 0.000 0.841 204 G HN 0.737 nan 8.290 nan 0.000 0.500 205 K N 0.357 120.791 120.400 0.055 0.000 2.182 205 K HA 0.470 4.767 4.320 -0.038 0.000 0.262 205 K C -0.108 176.507 176.600 0.026 0.000 0.957 205 K CA -0.833 55.476 56.287 0.037 0.000 0.842 205 K CB 1.872 34.394 32.500 0.036 0.000 1.099 205 K HN 0.235 nan 8.250 nan 0.000 0.438 206 I N 2.650 123.236 120.570 0.027 0.000 2.587 206 I HA -0.123 4.024 4.170 -0.038 0.000 0.284 206 I C 1.499 177.640 176.117 0.041 0.000 1.134 206 I CA 0.295 61.627 61.300 0.054 0.000 1.410 206 I CB 0.442 38.489 38.000 0.077 0.000 1.392 206 I HN 0.867 nan 8.210 nan 0.000 0.545 207 C N 6.753 126.069 119.300 0.025 0.000 2.558 207 C HA 0.197 4.634 4.460 -0.038 0.000 0.288 207 C C 0.761 175.751 174.990 0.001 0.000 1.338 207 C CA 0.238 59.258 59.018 0.002 0.000 1.760 207 C CB -0.932 26.791 27.740 -0.028 0.000 2.159 207 C HN 0.962 nan 8.230 nan 0.000 0.518 208 N N 0.178 118.880 118.700 0.004 0.000 2.823 208 N HA 0.588 5.306 4.740 -0.038 0.000 0.251 208 N C -1.149 174.334 175.510 -0.046 0.000 1.392 208 N CA -0.598 52.439 53.050 -0.022 0.000 0.864 208 N CB 1.011 39.469 38.487 -0.047 0.000 1.481 208 N HN 0.433 nan 8.380 nan 0.000 0.508 209 L N -3.215 117.944 121.223 -0.106 0.000 2.518 209 L HA 0.803 5.120 4.340 -0.038 0.000 0.257 209 L C -1.829 174.893 176.870 -0.247 0.000 0.980 209 L CA -0.856 53.821 54.840 -0.271 0.000 0.837 209 L CB 2.350 44.241 42.059 -0.280 0.000 1.410 209 L HN 0.537 nan 8.230 nan 0.000 0.410 210 Q N 1.607 121.208 119.800 -0.331 0.000 2.304 210 Q HA 0.791 5.108 4.340 -0.038 0.000 0.270 210 Q C -1.196 174.668 176.000 -0.227 0.000 1.035 210 Q CA -0.480 55.199 55.803 -0.208 0.000 0.781 210 Q CB 2.431 31.071 28.738 -0.163 0.000 1.261 210 Q HN 0.589 nan 8.270 nan 0.000 0.444 211 R N 0.665 121.081 120.500 -0.139 0.000 2.698 211 R HA 0.878 5.195 4.340 -0.038 0.000 0.275 211 R C -1.308 174.960 176.300 -0.053 0.000 1.001 211 R CA -0.231 55.803 56.100 -0.110 0.000 0.896 211 R CB 1.640 31.867 30.300 -0.121 0.000 1.218 211 R HN 0.849 nan 8.270 nan 0.000 0.462 212 S N 1.569 117.238 115.700 -0.052 0.000 2.790 212 S HA 0.357 4.804 4.470 -0.038 0.000 0.292 212 S C 0.315 174.807 174.600 -0.180 0.000 1.197 212 S CA -0.949 57.206 58.200 -0.075 0.000 0.851 212 S CB 0.526 63.727 63.200 0.002 0.000 1.217 212 S HN 0.418 nan 8.310 nan 0.000 0.526 213 L N 0.202 121.237 121.223 -0.314 0.000 2.291 213 L HA 0.074 4.391 4.340 -0.038 0.000 0.214 213 L C 1.478 177.950 176.870 -0.662 0.000 1.120 213 L CA 1.246 55.787 54.840 -0.498 0.000 0.799 213 L CB -0.551 41.113 42.059 -0.659 0.000 0.925 213 L HN 0.759 nan 8.230 nan 0.000 0.446 214 H N -3.162 115.726 119.070 -0.302 0.000 2.755 214 H HA 0.264 4.807 4.556 -0.023 0.000 0.273 214 H C -0.319 174.514 175.328 -0.825 0.000 1.055 214 H CA -0.249 55.472 56.048 -0.545 0.000 1.191 214 H CB 0.522 29.895 29.762 -0.648 0.000 1.536 214 H HN 0.167 nan 8.280 nan 0.000 0.529 215 H N -0.077 119.021 119.070 0.047 0.000 2.961 215 H HA 0.696 5.230 4.556 -0.038 0.000 0.371 215 H C -1.016 174.285 175.328 -0.044 0.000 1.190 215 H CA -1.069 54.987 56.048 0.013 0.000 1.138 215 H CB 1.984 31.745 29.762 -0.001 0.000 1.816 215 H HN 0.128 nan 8.280 nan 0.000 0.551 216 A N 2.757 125.612 122.820 0.059 0.000 2.611 216 A HA 0.515 4.812 4.320 -0.038 0.000 0.282 216 A C -0.612 176.854 177.584 -0.197 0.000 1.114 216 A CA -0.786 51.200 52.037 -0.085 0.000 0.800 216 A CB 1.006 20.056 19.000 0.084 0.000 1.325 216 A HN 0.600 nan 8.150 nan 0.000 0.411 217 R N 1.207 121.421 120.500 -0.478 0.000 2.740 217 R HA 0.744 5.061 4.340 -0.038 0.000 0.282 217 R C -1.693 174.082 176.300 -0.875 0.000 0.969 217 R CA -0.595 55.230 56.100 -0.459 0.000 0.918 217 R CB 1.864 32.019 30.300 -0.242 0.000 1.175 217 R HN 0.632 nan 8.270 nan 0.000 0.464 218 Y N -0.923 119.079 120.300 -0.496 0.000 2.492 218 Y HA 0.504 5.013 4.550 -0.068 0.000 0.346 218 Y C 0.433 176.110 175.900 -0.372 0.000 0.997 218 Y CA -1.021 56.761 58.100 -0.530 0.000 1.025 218 Y CB 2.665 40.527 38.460 -0.998 0.000 1.263 218 Y HN 0.779 nan 8.280 nan 0.000 0.454 219 G N 2.307 111.073 108.800 -0.058 0.000 2.417 219 G HA2 0.580 4.517 3.960 -0.038 0.000 0.320 219 G HA3 0.580 4.517 3.960 -0.038 0.000 0.320 219 G C -2.021 172.881 174.900 0.003 0.000 1.204 219 G CA -0.504 44.573 45.100 -0.038 0.000 0.923 219 G HN 0.486 nan 8.290 nan 0.000 0.466 220 L N 1.113 122.329 121.223 -0.012 0.000 2.365 220 L HA 0.695 5.012 4.340 -0.038 0.000 0.273 220 L C -0.340 176.375 176.870 -0.258 0.000 1.000 220 L CA -0.854 53.961 54.840 -0.040 0.000 0.819 220 L CB 2.319 44.433 42.059 0.093 0.000 1.284 220 L HN 0.567 nan 8.230 nan 0.000 0.418 221 E N 3.526 123.609 120.200 -0.195 0.000 2.145 221 E HA 0.367 4.694 4.350 -0.038 0.000 0.270 221 E C -1.259 175.261 176.600 -0.133 0.000 0.906 221 E CA -0.738 55.516 56.400 -0.245 0.000 0.761 221 E CB 0.706 30.344 29.700 -0.103 0.000 1.116 221 E HN 0.450 nan 8.360 nan 0.000 0.408 222 F N 3.150 123.108 119.950 0.013 0.000 2.496 222 F HA 0.105 4.609 4.527 -0.039 0.000 0.344 222 F C 1.157 176.960 175.800 0.006 0.000 1.155 222 F CA -0.673 57.330 58.000 0.005 0.000 1.302 222 F CB 0.079 39.080 39.000 0.001 0.000 1.159 222 F HN 0.496 nan 8.300 nan 0.000 0.595 223 N N 0.259 119.093 118.700 0.224 0.000 2.418 223 N HA 0.102 4.819 4.740 -0.038 0.000 0.283 223 N C 0.805 176.375 175.510 0.100 0.000 1.267 223 N CA -0.514 52.608 53.050 0.120 0.000 0.975 223 N CB -0.026 38.508 38.487 0.079 0.000 1.167 223 N HN 0.700 nan 8.380 nan 0.000 0.581 224 E N -0.333 119.903 120.200 0.060 0.000 2.033 224 E HA -0.330 3.997 4.350 -0.038 0.000 0.199 224 E C 1.344 177.953 176.600 0.015 0.000 1.011 224 E CA 1.695 58.119 56.400 0.040 0.000 0.815 224 E CB -0.092 29.624 29.700 0.027 0.000 0.755 224 E HN 0.767 nan 8.360 nan 0.000 0.451 225 E N -0.975 119.225 120.200 0.001 0.000 2.150 225 E HA -0.117 4.210 4.350 -0.038 0.000 0.193 225 E C 1.964 178.518 176.600 -0.075 0.000 0.985 225 E CA 0.896 57.279 56.400 -0.028 0.000 0.814 225 E CB -0.246 29.439 29.700 -0.025 0.000 0.752 225 E HN 0.401 nan 8.360 nan 0.000 0.466 226 G N 0.865 109.621 108.800 -0.074 0.000 2.442 226 G HA2 -0.288 3.649 3.960 -0.038 0.000 0.219 226 G HA3 -0.288 3.649 3.960 -0.038 0.000 0.219 226 G C 1.563 176.220 174.900 -0.405 0.000 1.141 226 G CA 0.702 45.669 45.100 -0.221 0.000 0.763 226 G HN 0.186 nan 8.290 nan 0.000 0.554 227 R N -0.098 120.323 120.500 -0.131 0.000 2.096 227 R HA -0.071 4.246 4.340 -0.038 0.000 0.235 227 R C 2.399 178.628 176.300 -0.118 0.000 1.127 227 R CA 1.305 57.371 56.100 -0.056 0.000 0.968 227 R CB -0.335 30.016 30.300 0.086 0.000 0.861 227 R HN 0.357 nan 8.270 nan 0.000 0.440 228 N N 0.679 119.318 118.700 -0.101 0.000 2.142 228 N HA -0.115 4.602 4.740 -0.038 0.000 0.186 228 N C 1.217 176.656 175.510 -0.120 0.000 1.023 228 N CA 1.187 54.188 53.050 -0.082 0.000 0.852 228 N CB -0.042 38.413 38.487 -0.052 0.000 0.998 228 N HN 0.117 nan 8.380 nan 0.000 0.424 229 N N -0.009 118.585 118.700 -0.177 0.000 2.459 229 N HA 0.009 4.726 4.740 -0.038 0.000 0.181 229 N C 1.239 176.603 175.510 -0.243 0.000 1.046 229 N CA 0.802 53.746 53.050 -0.177 0.000 0.904 229 N CB -0.269 38.115 38.487 -0.172 0.000 0.964 229 N HN 0.331 nan 8.380 nan 0.000 0.444 230 A N 1.284 123.892 122.820 -0.352 0.000 1.872 230 A HA -0.105 4.192 4.320 -0.038 0.000 0.214 230 A C 2.178 179.672 177.584 -0.150 0.000 1.187 230 A CA 1.212 53.051 52.037 -0.329 0.000 0.614 230 A CB -0.367 18.368 19.000 -0.441 0.000 0.826 230 A HN 0.231 nan 8.150 nan 0.000 0.442 231 K N 0.234 120.573 120.400 -0.102 0.000 2.032 231 K HA -0.192 4.105 4.320 -0.038 0.000 0.209 231 K C 1.696 178.258 176.600 -0.063 0.000 1.048 231 K CA 1.868 58.123 56.287 -0.053 0.000 0.927 231 K CB -0.388 32.093 32.500 -0.032 0.000 0.712 231 K HN 0.659 nan 8.250 nan 0.000 0.441 232 N N 0.861 119.522 118.700 -0.066 0.000 2.223 232 N HA -0.154 4.563 4.740 -0.038 0.000 0.185 232 N C 1.971 177.458 175.510 -0.039 0.000 1.016 232 N CA 0.841 53.872 53.050 -0.033 0.000 0.863 232 N CB -0.066 38.413 38.487 -0.013 0.000 0.983 232 N HN 0.197 nan 8.380 nan 0.000 0.429 233 L N 1.148 122.286 121.223 -0.141 0.000 2.023 233 L HA -0.087 4.230 4.340 -0.038 0.000 0.205 233 L C 2.115 178.810 176.870 -0.292 0.000 1.073 233 L CA 0.931 55.555 54.840 -0.359 0.000 0.745 233 L CB -0.227 41.500 42.059 -0.554 0.000 0.900 233 L HN 0.161 nan 8.230 nan 0.000 0.435 234 L N 0.217 121.327 121.223 -0.189 0.000 1.978 234 L HA -0.309 4.008 4.340 -0.038 0.000 0.218 234 L C 2.823 179.641 176.870 -0.087 0.000 1.075 234 L CA 1.690 56.455 54.840 -0.124 0.000 0.767 234 L CB -0.774 41.235 42.059 -0.083 0.000 0.890 234 L HN 0.426 nan 8.230 nan 0.000 0.434 235 A N -1.043 121.740 122.820 -0.061 0.000 2.032 235 A HA -0.258 4.039 4.320 -0.038 0.000 0.221 235 A C 2.016 179.607 177.584 0.013 0.000 1.165 235 A CA 1.658 53.678 52.037 -0.029 0.000 0.645 235 A CB -0.462 18.527 19.000 -0.018 0.000 0.807 235 A HN 0.616 nan 8.150 nan 0.000 0.453 236 Q N -0.808 119.020 119.800 0.047 0.000 2.365 236 Q HA 0.296 4.613 4.340 -0.038 0.000 0.203 236 Q C -0.362 175.722 176.000 0.140 0.000 0.929 236 Q CA -0.131 55.756 55.803 0.141 0.000 0.948 236 Q CB 0.059 29.002 28.738 0.341 0.000 1.043 236 Q HN 0.582 nan 8.270 nan 0.000 0.505 237 L N 0.737 121.994 121.223 0.057 0.000 2.344 237 L HA 0.375 4.692 4.340 -0.038 0.000 0.272 237 L C -0.040 176.871 176.870 0.069 0.000 1.035 237 L CA -0.688 54.190 54.840 0.064 0.000 0.807 237 L CB 1.288 43.354 42.059 0.012 0.000 1.237 237 L HN -0.113 nan 8.230 nan 0.000 0.442 238 K N 1.951 122.403 120.400 0.087 0.000 2.211 238 K HA 0.302 4.599 4.320 -0.038 0.000 0.275 238 K C -0.976 175.704 176.600 0.134 0.000 1.024 238 K CA -0.576 55.767 56.287 0.094 0.000 0.887 238 K CB 0.988 33.529 32.500 0.069 0.000 1.084 238 K HN 0.289 nan 8.250 nan 0.000 0.463 239 F N 3.515 123.452 119.950 -0.022 0.000 2.389 239 F HA 0.239 4.743 4.527 -0.039 0.000 0.337 239 F C 0.219 176.015 175.800 -0.006 0.000 1.112 239 F CA -0.344 57.640 58.000 -0.027 0.000 1.192 239 F CB 0.862 39.832 39.000 -0.050 0.000 1.185 239 F HN 0.633 nan 8.300 nan 0.000 0.552 240 N N 2.630 120.877 118.700 -0.755 0.000 2.622 240 N HA 0.272 4.989 4.740 -0.038 0.000 0.304 240 N C 0.543 175.604 175.510 -0.748 0.000 1.844 240 N CA 0.630 53.350 53.050 -0.550 0.000 0.886 240 N CB 0.370 38.703 38.487 -0.257 0.000 1.366 240 N HN 0.919 nan 8.380 nan 0.000 0.491 241 G N -0.099 107.911 108.800 -1.317 0.000 3.163 241 G HA2 -0.427 3.510 3.960 -0.038 0.000 0.227 241 G HA3 -0.427 3.510 3.960 -0.038 0.000 0.227 241 G C 1.088 175.710 174.900 -0.463 0.000 1.300 241 G CA 1.240 45.919 45.100 -0.703 0.000 0.867 241 G HN 0.516 nan 8.290 nan 0.000 0.533 242 T N -0.438 113.887 114.554 -0.381 0.000 3.056 242 T HA 0.440 4.767 4.350 -0.038 0.000 0.241 242 T C 0.985 175.684 174.700 -0.002 0.000 1.006 242 T CA 1.790 63.835 62.100 -0.092 0.000 1.115 242 T CB 0.089 68.925 68.868 -0.054 0.000 0.939 242 T HN 0.552 nan 8.240 nan 0.000 0.462 243 K N -0.017 120.323 120.400 -0.101 0.000 2.439 243 K HA 0.642 4.939 4.320 -0.038 0.000 0.260 243 K C -1.349 175.265 176.600 0.024 0.000 1.032 243 K CA -0.864 55.453 56.287 0.051 0.000 0.882 243 K CB 2.019 34.548 32.500 0.048 0.000 1.420 243 K HN 0.075 nan 8.250 nan 0.000 0.455 244 L N 0.457 121.762 121.223 0.137 0.000 2.375 244 L HA 0.548 4.865 4.340 -0.038 0.000 0.268 244 L C 0.301 177.214 176.870 0.073 0.000 1.058 244 L CA -0.388 54.533 54.840 0.136 0.000 0.803 244 L CB 1.674 43.819 42.059 0.143 0.000 1.212 244 L HN 0.739 nan 8.230 nan 0.000 0.451 245 T N -0.055 114.540 114.554 0.068 0.000 2.868 245 T HA 0.488 4.815 4.350 -0.038 0.000 0.306 245 T C -0.298 174.456 174.700 0.091 0.000 1.224 245 T CA -0.710 61.430 62.100 0.066 0.000 1.012 245 T CB 0.915 69.805 68.868 0.036 0.000 1.221 245 T HN 0.379 nan 8.240 nan 0.000 0.499 246 L N 2.475 123.765 121.223 0.112 0.000 2.394 246 L HA 0.355 4.672 4.340 -0.038 0.000 0.229 246 L C 1.389 178.325 176.870 0.111 0.000 1.225 246 L CA -0.104 54.827 54.840 0.151 0.000 0.829 246 L CB -0.178 41.977 42.059 0.161 0.000 1.195 246 L HN 1.013 nan 8.230 nan 0.000 0.548 247 N N 0.000 118.767 118.700 0.111 0.000 1.763 247 N HA 0.000 4.717 4.740 -0.038 0.000 0.220 247 N CA 0.000 53.092 53.050 0.070 0.000 0.885 247 N CB 0.000 38.515 38.487 0.046 0.000 1.341 247 N HN 0.000 nan 8.380 nan 0.000 0.667