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 2wog_1_C DATA FIRST_RESID 17 DATA SEQUENCE KNIQVVVRCR PFNLAERKAS AHSIVECDPV RKEVSVRTGG LADKSSRKTY DATA SEQUENCE TFDMVFGAST KQIDVYRSVV CPILDEVIMG YNCTIFAYGQ TGTGKTFTME DATA SEQUENCE GERSPNEEYT WEEDPLAGII PRTLHQIFEK LTDNGTEFSV KVSLLEIYNE DATA SEQUENCE ELFDLLNPSS DVSERLQMFD DPRNKRGVII KGLEEITVHN KDEVYQILEK DATA SEQUENCE GAAKRTTAAT LMNAYSSRSH SVFSVTIHMK ETTIDGEELV KIGKLNLVDL DATA SEQUENCE AGSENXXXXX XXXXXXXXXX XXNQSLLTLG RVITALVERT PHVPYRESKL DATA SEQUENCE TRILQDSLGG RTRTSIIATI SPASLNLEET LSTLEYAHRA KNILNKP 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.594 176.600 -0.010 0.000 0.988 17 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 17 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 18 N N 1.127 119.820 118.700 -0.012 0.000 2.536 18 N HA -0.278 4.462 4.740 0.000 0.000 0.241 18 N C 0.097 175.612 175.510 0.008 0.000 1.254 18 N CA 1.469 54.513 53.050 -0.011 0.000 0.786 18 N CB -1.000 37.474 38.487 -0.022 0.000 1.197 18 N HN 0.463 nan 8.380 nan 0.000 0.579 19 I N 0.549 121.127 120.570 0.014 0.000 2.437 19 I HA 0.121 4.291 4.170 0.000 0.000 0.279 19 I C -0.414 175.727 176.117 0.040 0.000 1.028 19 I CA -0.673 60.646 61.300 0.031 0.000 1.142 19 I CB 1.280 39.292 38.000 0.020 0.000 1.266 19 I HN 0.116 nan 8.210 nan 0.000 0.461 20 Q N 6.421 126.256 119.800 0.058 0.000 2.256 20 Q HA 0.507 4.847 4.340 0.000 0.000 0.254 20 Q C -1.740 174.314 176.000 0.091 0.000 0.916 20 Q CA -0.649 55.195 55.803 0.068 0.000 0.932 20 Q CB 1.794 30.570 28.738 0.064 0.000 1.207 20 Q HN 0.606 nan 8.270 nan 0.000 0.426 21 V N 5.365 125.346 119.914 0.111 0.000 2.409 21 V HA 0.448 4.568 4.120 0.000 0.000 0.291 21 V C -0.219 175.947 176.094 0.121 0.000 1.020 21 V CA -0.683 61.688 62.300 0.118 0.000 0.848 21 V CB 1.365 33.288 31.823 0.166 0.000 0.990 21 V HN 0.667 nan 8.190 nan 0.000 0.430 22 V N 3.710 123.657 119.914 0.054 0.000 2.864 22 V HA 0.868 4.988 4.120 0.000 0.000 0.314 22 V C -0.700 175.339 176.094 -0.092 0.000 1.073 22 V CA -0.669 61.660 62.300 0.050 0.000 0.956 22 V CB 2.213 34.168 31.823 0.219 0.000 1.023 22 V HN 0.463 nan 8.190 nan 0.000 0.435 23 V N 4.012 123.853 119.914 -0.121 0.000 2.555 23 V HA 0.645 4.765 4.120 0.000 0.000 0.302 23 V C -0.034 176.119 176.094 0.099 0.000 1.038 23 V CA -0.633 61.580 62.300 -0.146 0.000 0.887 23 V CB 1.742 33.368 31.823 -0.328 0.000 0.991 23 V HN 1.058 nan 8.190 nan 0.000 0.434 24 R N 3.152 123.712 120.500 0.100 0.000 2.480 24 R HA 0.588 4.928 4.340 0.000 0.000 0.306 24 R C -1.174 175.165 176.300 0.066 0.000 0.958 24 R CA -0.337 55.854 56.100 0.152 0.000 0.861 24 R CB 1.379 31.750 30.300 0.119 0.000 1.171 24 R HN 0.772 nan 8.270 nan 0.000 0.445 25 C N 5.790 125.125 119.300 0.060 0.000 2.295 25 C HA 0.514 4.974 4.460 0.000 0.000 0.331 25 C C 0.334 175.310 174.990 -0.023 0.000 1.280 25 C CA -0.716 58.301 59.018 -0.003 0.000 1.746 25 C CB 0.131 27.857 27.740 -0.023 0.000 2.328 25 C HN 0.994 nan 8.230 nan 0.000 0.521 26 R N 6.753 127.216 120.500 -0.061 0.000 2.560 26 R HA 0.662 5.002 4.340 0.000 0.000 0.270 26 R C -2.520 173.697 176.300 -0.139 0.000 1.074 26 R CA -0.892 55.152 56.100 -0.094 0.000 1.140 26 R CB 0.050 30.279 30.300 -0.118 0.000 1.073 26 R HN 0.479 nan 8.270 nan 0.000 0.527 27 P HA 0.010 nan 4.420 nan 0.000 0.275 27 P C -0.686 176.554 177.300 -0.100 0.000 1.266 27 P CA -0.305 62.722 63.100 -0.123 0.000 0.793 27 P CB 0.351 32.023 31.700 -0.046 0.000 1.074 28 F N 0.642 120.580 119.950 -0.020 0.000 2.518 28 F HA 0.035 4.562 4.527 0.000 0.000 0.359 28 F C 1.658 177.438 175.800 -0.032 0.000 1.118 28 F CA -0.044 57.945 58.000 -0.017 0.000 1.287 28 F CB 0.212 39.211 39.000 -0.001 0.000 1.132 28 F HN 0.372 nan 8.300 nan 0.000 0.587 29 N N 2.218 121.034 118.700 0.193 0.000 2.478 29 N HA 0.150 4.890 4.740 0.000 0.000 0.275 29 N C 0.478 176.024 175.510 0.060 0.000 1.221 29 N CA -0.766 52.331 53.050 0.078 0.000 0.979 29 N CB 0.454 38.961 38.487 0.033 0.000 1.202 29 N HN 0.520 nan 8.380 nan 0.000 0.564 30 L N -0.749 120.489 121.223 0.024 0.000 2.083 30 L HA -0.075 4.265 4.340 0.000 0.000 0.209 30 L C 1.974 178.838 176.870 -0.009 0.000 1.083 30 L CA 2.059 56.902 54.840 0.005 0.000 0.752 30 L CB -1.423 40.637 42.059 0.002 0.000 0.899 30 L HN 0.841 nan 8.230 nan 0.000 0.433 31 A N -0.388 122.430 122.820 -0.002 0.000 1.898 31 A HA -0.224 4.096 4.320 0.000 0.000 0.216 31 A C 2.056 179.627 177.584 -0.022 0.000 1.181 31 A CA 1.485 53.516 52.037 -0.010 0.000 0.620 31 A CB -0.407 18.591 19.000 -0.002 0.000 0.819 31 A HN 0.499 nan 8.150 nan 0.000 0.442 32 E N -0.494 119.703 120.200 -0.003 0.000 2.085 32 E HA -0.192 4.158 4.350 0.000 0.000 0.194 32 E C 2.331 178.832 176.600 -0.165 0.000 0.994 32 E CA 1.278 57.657 56.400 -0.035 0.000 0.801 32 E CB -0.138 29.628 29.700 0.110 0.000 0.743 32 E HN 0.529 nan 8.360 nan 0.000 0.453 33 R N 0.511 120.917 120.500 -0.155 0.000 2.090 33 R HA -0.105 4.235 4.340 0.000 0.000 0.228 33 R C 2.285 178.513 176.300 -0.121 0.000 1.110 33 R CA 1.218 57.204 56.100 -0.190 0.000 0.973 33 R CB -0.128 30.101 30.300 -0.120 0.000 0.869 33 R HN -0.076 nan 8.270 nan 0.000 0.440 34 K N 1.182 121.536 120.400 -0.077 0.000 2.103 34 K HA -0.108 4.212 4.320 0.000 0.000 0.207 34 K C 1.496 178.057 176.600 -0.065 0.000 1.048 34 K CA 1.769 58.022 56.287 -0.057 0.000 0.930 34 K CB -0.126 32.352 32.500 -0.038 0.000 0.716 34 K HN 0.152 nan 8.250 nan 0.000 0.444 35 A N -0.229 122.544 122.820 -0.078 0.000 2.302 35 A HA 0.173 4.493 4.320 0.000 0.000 0.219 35 A C 0.246 177.764 177.584 -0.111 0.000 1.243 35 A CA 0.545 52.534 52.037 -0.080 0.000 0.856 35 A CB -0.402 18.559 19.000 -0.066 0.000 0.893 35 A HN 0.295 nan 8.150 nan 0.000 0.491 36 S N -1.167 114.457 115.700 -0.126 0.000 3.549 36 S HA -0.186 4.284 4.470 0.000 0.000 0.366 36 S C 0.601 175.087 174.600 -0.190 0.000 1.012 36 S CA 0.326 58.443 58.200 -0.140 0.000 1.141 36 S CB -2.295 60.846 63.200 -0.097 0.000 0.910 36 S HN 1.658 nan 8.310 nan 0.000 0.471 37 A N 1.246 123.918 122.820 -0.245 0.000 2.540 37 A HA 0.402 4.722 4.320 0.000 0.000 0.239 37 A C 0.394 177.908 177.584 -0.117 0.000 1.061 37 A CA 0.367 52.275 52.037 -0.214 0.000 0.758 37 A CB 0.118 19.003 19.000 -0.191 0.000 0.991 37 A HN 0.498 nan 8.150 nan 0.000 0.502 38 H N 0.984 120.045 119.070 -0.014 0.000 2.481 38 H HA 0.460 5.016 4.556 0.000 0.000 0.339 38 H C 0.580 176.091 175.328 0.304 0.000 1.131 38 H CA -0.348 55.756 56.048 0.093 0.000 1.301 38 H CB 1.516 31.318 29.762 0.067 0.000 1.476 38 H HN 0.652 nan 8.280 nan 0.000 0.529 39 S N 1.407 117.406 115.700 0.497 0.000 2.565 39 S HA 0.256 4.726 4.470 0.000 0.000 0.274 39 S C 1.186 175.896 174.600 0.184 0.000 1.309 39 S CA -0.631 57.774 58.200 0.342 0.000 1.043 39 S CB -0.042 63.278 63.200 0.200 0.000 0.939 39 S HN 0.630 nan 8.310 nan 0.000 0.504 40 I N 1.838 122.480 120.570 0.120 0.000 4.081 40 I HA 0.490 4.660 4.170 0.000 0.000 0.333 40 I C -0.839 175.314 176.117 0.059 0.000 1.413 40 I CA -0.438 60.915 61.300 0.089 0.000 1.110 40 I CB 0.666 38.721 38.000 0.090 0.000 1.082 40 I HN 0.219 nan 8.210 nan 0.000 0.402 41 V N 2.125 122.059 119.914 0.033 0.000 2.448 41 V HA 0.512 4.632 4.120 0.000 0.000 0.295 41 V C -0.531 175.573 176.094 0.016 0.000 1.025 41 V CA -0.285 62.029 62.300 0.023 0.000 0.859 41 V CB 1.865 33.684 31.823 -0.007 0.000 0.988 41 V HN 0.151 nan 8.190 nan 0.000 0.431 42 E N 2.636 122.856 120.200 0.034 0.000 2.191 42 E HA 0.439 4.789 4.350 0.000 0.000 0.263 42 E C -1.335 175.289 176.600 0.040 0.000 0.881 42 E CA -0.265 56.153 56.400 0.029 0.000 0.757 42 E CB 1.878 31.596 29.700 0.029 0.000 1.147 42 E HN 0.659 nan 8.360 nan 0.000 0.414 43 C N 2.320 121.639 119.300 0.032 0.000 2.329 43 C HA 0.422 4.882 4.460 0.000 0.000 0.329 43 C C 0.043 175.049 174.990 0.026 0.000 1.275 43 C CA -0.735 58.307 59.018 0.039 0.000 1.726 43 C CB 0.618 28.379 27.740 0.035 0.000 2.291 43 C HN 0.556 nan 8.230 nan 0.000 0.514 44 D N 3.687 124.102 120.400 0.024 0.000 2.438 44 D HA 0.300 4.940 4.640 0.000 0.000 0.257 44 D C -1.729 174.565 176.300 -0.009 0.000 1.148 44 D CA -1.817 52.188 54.000 0.009 0.000 0.902 44 D CB 1.472 42.278 40.800 0.009 0.000 1.062 44 D HN 0.146 nan 8.370 nan 0.000 0.518 45 P HA -0.164 nan 4.420 nan 0.000 0.216 45 P C 1.610 178.875 177.300 -0.059 0.000 1.150 45 P CA 0.608 63.663 63.100 -0.076 0.000 0.843 45 P CB 0.489 32.148 31.700 -0.068 0.000 0.787 46 V N 0.078 119.973 119.914 -0.031 0.000 2.270 46 V HA -0.198 3.922 4.120 0.000 0.000 0.245 46 V C 2.299 178.380 176.094 -0.021 0.000 1.043 46 V CA 1.817 64.103 62.300 -0.023 0.000 1.014 46 V CB -1.027 30.788 31.823 -0.012 0.000 0.645 46 V HN 0.068 nan 8.190 nan 0.000 0.447 47 R N -0.070 120.420 120.500 -0.016 0.000 2.323 47 R HA 0.047 4.387 4.340 0.000 0.000 0.198 47 R C 0.568 176.861 176.300 -0.012 0.000 0.988 47 R CA 0.088 56.179 56.100 -0.014 0.000 1.041 47 R CB -0.125 30.168 30.300 -0.011 0.000 0.926 47 R HN 0.512 nan 8.270 nan 0.000 0.476 48 K N 0.639 121.031 120.400 -0.012 0.000 3.129 48 K HA -0.209 4.111 4.320 0.000 0.000 0.273 48 K C -0.820 175.810 176.600 0.051 0.000 1.123 48 K CA 0.915 57.205 56.287 0.006 0.000 0.800 48 K CB -1.305 31.197 32.500 0.003 0.000 1.238 48 K HN 0.358 nan 8.250 nan 0.000 0.492 49 E N 0.117 120.347 120.200 0.050 0.000 2.227 49 E HA 0.487 4.837 4.350 0.000 0.000 0.268 49 E C -0.765 175.914 176.600 0.132 0.000 0.907 49 E CA -1.017 55.427 56.400 0.072 0.000 0.786 49 E CB 2.278 31.991 29.700 0.023 0.000 1.191 49 E HN -0.013 nan 8.360 nan 0.000 0.411 50 V N 1.942 121.982 119.914 0.209 0.000 2.448 50 V HA 0.309 4.429 4.120 0.000 0.000 0.295 50 V C -0.404 175.802 176.094 0.187 0.000 1.025 50 V CA -0.583 61.843 62.300 0.211 0.000 0.859 50 V CB 1.664 33.667 31.823 0.300 0.000 0.988 50 V HN 0.548 nan 8.190 nan 0.000 0.431 51 S N 4.205 119.976 115.700 0.117 0.000 2.433 51 S HA 0.672 5.142 4.470 0.000 0.000 0.310 51 S C -0.704 173.953 174.600 0.095 0.000 1.097 51 S CA -0.448 57.804 58.200 0.087 0.000 1.103 51 S CB 1.208 64.433 63.200 0.042 0.000 0.992 51 S HN 0.481 nan 8.310 nan 0.000 0.469 52 V N 6.495 126.476 119.914 0.112 0.000 2.370 52 V HA 0.466 4.586 4.120 0.000 0.000 0.283 52 V C 0.504 176.641 176.094 0.071 0.000 1.023 52 V CA -0.855 61.507 62.300 0.105 0.000 0.857 52 V CB 1.252 33.166 31.823 0.151 0.000 0.985 52 V HN 0.843 nan 8.190 nan 0.000 0.443 53 R N 2.908 123.445 120.500 0.062 0.000 2.288 53 R HA 0.228 4.568 4.340 0.000 0.000 0.330 53 R C 0.912 177.245 176.300 0.056 0.000 1.069 53 R CA 0.540 56.671 56.100 0.052 0.000 0.941 53 R CB 0.688 31.020 30.300 0.053 0.000 0.998 53 R HN 0.927 nan 8.270 nan 0.000 0.452 54 T N -0.110 114.471 114.554 0.046 0.000 3.010 54 T HA 0.149 4.499 4.350 0.000 0.000 0.257 54 T C 1.269 175.993 174.700 0.040 0.000 1.020 54 T CA 0.224 62.352 62.100 0.047 0.000 0.938 54 T CB 0.947 69.840 68.868 0.042 0.000 1.049 54 T HN 0.560 nan 8.240 nan 0.000 0.522 55 G N 0.457 109.278 108.800 0.036 0.000 3.126 55 G HA2 0.497 4.457 3.960 0.000 0.000 0.224 55 G HA3 0.497 4.457 3.960 0.000 0.000 0.224 55 G C 1.111 176.032 174.900 0.034 0.000 1.142 55 G CA 0.158 45.276 45.100 0.030 0.000 0.759 55 G HN 0.798 nan 8.290 nan 0.000 0.550 56 G N 0.986 109.812 108.800 0.044 0.000 2.672 56 G HA2 -0.380 3.580 3.960 0.000 0.000 0.324 56 G HA3 -0.380 3.580 3.960 0.000 0.000 0.324 56 G C 1.161 176.090 174.900 0.048 0.000 1.286 56 G CA 0.765 45.895 45.100 0.049 0.000 1.004 56 G HN 0.515 nan 8.290 nan 0.000 0.548 57 L N 1.198 122.444 121.223 0.039 0.000 2.446 57 L HA 0.349 4.689 4.340 0.000 0.000 0.219 57 L C 3.174 180.060 176.870 0.026 0.000 1.116 57 L CA 1.151 56.011 54.840 0.035 0.000 0.844 57 L CB -0.376 41.700 42.059 0.028 0.000 0.970 57 L HN 0.651 nan 8.230 nan 0.000 0.457 58 A N -1.076 121.758 122.820 0.023 0.000 1.903 58 A HA -0.066 4.254 4.320 0.000 0.000 0.213 58 A C 0.707 178.301 177.584 0.017 0.000 1.185 58 A CA 0.928 52.975 52.037 0.018 0.000 0.628 58 A CB 0.097 19.106 19.000 0.016 0.000 0.830 58 A HN 0.266 nan 8.150 nan 0.000 0.446 59 D N -1.063 119.348 120.400 0.019 0.000 2.336 59 D HA 0.276 4.916 4.640 0.000 0.000 0.248 59 D C 0.237 176.547 176.300 0.018 0.000 1.326 59 D CA -0.308 53.702 54.000 0.015 0.000 0.973 59 D CB 0.785 41.592 40.800 0.012 0.000 1.255 59 D HN 0.118 nan 8.370 nan 0.000 0.558 60 K N 0.505 120.916 120.400 0.017 0.000 2.288 60 K HA -0.066 4.254 4.320 0.000 0.000 0.201 60 K C 1.786 178.394 176.600 0.014 0.000 1.048 60 K CA 0.950 57.248 56.287 0.019 0.000 0.956 60 K CB 0.308 32.818 32.500 0.016 0.000 0.746 60 K HN 0.370 nan 8.250 nan 0.000 0.461 61 S N 0.267 115.973 115.700 0.009 0.000 2.406 61 S HA -0.012 4.458 4.470 0.000 0.000 0.224 61 S C 0.895 175.497 174.600 0.004 0.000 1.030 61 S CA -0.119 58.083 58.200 0.005 0.000 0.958 61 S CB -0.112 63.089 63.200 0.001 0.000 0.811 61 S HN -0.017 nan 8.310 nan 0.000 0.489 62 S N 2.924 118.627 115.700 0.006 0.000 2.642 62 S HA 0.204 4.674 4.470 0.000 0.000 0.308 62 S C 0.030 174.633 174.600 0.005 0.000 1.255 62 S CA 0.113 58.315 58.200 0.003 0.000 1.057 62 S CB -0.067 63.139 63.200 0.008 0.000 0.785 62 S HN 0.412 nan 8.310 nan 0.000 0.500 63 R N 1.679 122.176 120.500 -0.006 0.000 2.626 63 R HA 0.482 4.822 4.340 0.000 0.000 0.274 63 R C -1.015 175.266 176.300 -0.032 0.000 1.031 63 R CA -0.971 55.126 56.100 -0.005 0.000 0.898 63 R CB 1.763 32.058 30.300 -0.009 0.000 1.222 63 R HN 0.459 nan 8.270 nan 0.000 0.455 64 K N 0.599 120.983 120.400 -0.027 0.000 2.323 64 K HA 0.473 4.793 4.320 0.000 0.000 0.259 64 K C -1.159 175.365 176.600 -0.127 0.000 0.947 64 K CA -0.162 56.060 56.287 -0.108 0.000 0.819 64 K CB 1.579 34.044 32.500 -0.058 0.000 1.109 64 K HN 0.494 nan 8.250 nan 0.000 0.429 65 T N 3.928 118.322 114.554 -0.266 0.000 2.823 65 T HA 0.488 4.838 4.350 0.000 0.000 0.279 65 T C -1.153 173.305 174.700 -0.403 0.000 0.998 65 T CA -0.366 61.619 62.100 -0.191 0.000 0.994 65 T CB 0.353 69.142 68.868 -0.131 0.000 0.960 65 T HN 0.342 nan 8.240 nan 0.000 0.448 66 Y N 0.821 121.058 120.300 -0.104 0.000 2.536 66 Y HA 0.628 5.178 4.550 -0.000 0.000 0.347 66 Y C 0.605 176.302 175.900 -0.338 0.000 1.000 66 Y CA -0.905 57.035 58.100 -0.266 0.000 1.051 66 Y CB 2.343 40.725 38.460 -0.129 0.000 1.259 66 Y HN 0.621 nan 8.280 nan 0.000 0.468 67 T N 1.437 115.735 114.554 -0.425 0.000 2.861 67 T HA 0.773 5.123 4.350 0.000 0.000 0.287 67 T C -1.207 173.096 174.700 -0.662 0.000 1.003 67 T CA -0.346 61.535 62.100 -0.365 0.000 0.977 67 T CB 0.441 69.214 68.868 -0.157 0.000 0.996 67 T HN 0.409 nan 8.240 nan 0.000 0.448 68 F N 1.007 120.993 119.950 0.060 0.000 2.782 68 F HA 0.498 5.025 4.527 -0.000 0.000 0.366 68 F C 1.342 177.147 175.800 0.007 0.000 1.171 68 F CA -1.017 57.009 58.000 0.045 0.000 1.064 68 F CB 1.034 40.059 39.000 0.042 0.000 1.449 68 F HN 0.456 nan 8.300 nan 0.000 0.520 69 D N -0.076 120.464 120.400 0.234 0.000 2.213 69 D HA 0.110 4.751 4.640 0.000 0.000 0.205 69 D C 0.067 176.395 176.300 0.047 0.000 0.961 69 D CA 1.589 55.651 54.000 0.104 0.000 0.853 69 D CB 0.380 41.239 40.800 0.098 0.000 0.967 69 D HN 0.206 nan 8.370 nan 0.000 0.496 70 M N -0.062 119.562 119.600 0.040 0.000 2.470 70 M HA 0.316 4.796 4.480 0.000 0.000 0.285 70 M C -1.514 174.672 176.300 -0.190 0.000 1.213 70 M CA -0.671 54.540 55.300 -0.148 0.000 0.901 70 M CB 3.802 36.266 32.600 -0.228 0.000 1.718 70 M HN -0.452 nan 8.290 nan 0.000 0.469 71 V N 2.465 122.165 119.914 -0.357 0.000 2.483 71 V HA 0.536 4.657 4.120 0.000 0.000 0.297 71 V C -1.408 174.411 176.094 -0.459 0.000 1.027 71 V CA -0.516 61.629 62.300 -0.258 0.000 0.855 71 V CB 1.774 33.579 31.823 -0.030 0.000 0.995 71 V HN 0.605 nan 8.190 nan 0.000 0.424 72 F N 2.873 122.842 119.950 0.031 0.000 2.411 72 F HA 0.729 5.256 4.527 0.000 0.000 0.352 72 F C 1.034 176.844 175.800 0.016 0.000 1.123 72 F CA -0.428 57.588 58.000 0.026 0.000 1.044 72 F CB 1.535 40.552 39.000 0.028 0.000 1.135 72 F HN 0.576 nan 8.300 nan 0.000 0.461 73 G N 0.895 109.795 108.800 0.167 0.000 2.588 73 G HA2 0.427 4.387 3.960 0.000 0.000 0.281 73 G HA3 0.427 4.387 3.960 0.000 0.000 0.281 73 G C 0.872 175.823 174.900 0.085 0.000 1.236 73 G CA -0.245 44.910 45.100 0.091 0.000 0.969 73 G HN 0.821 nan 8.290 nan 0.000 0.504 74 A N -0.623 122.213 122.820 0.026 0.000 2.024 74 A HA 0.010 4.330 4.320 0.000 0.000 0.220 74 A C 2.428 180.027 177.584 0.025 0.000 1.164 74 A CA 2.187 54.223 52.037 -0.002 0.000 0.643 74 A CB -0.382 18.584 19.000 -0.057 0.000 0.806 74 A HN 0.467 nan 8.150 nan 0.000 0.451 75 S N -0.337 115.392 115.700 0.047 0.000 2.562 75 S HA 0.041 4.511 4.470 0.000 0.000 0.221 75 S C 0.626 175.272 174.600 0.076 0.000 0.975 75 S CA 0.181 58.414 58.200 0.055 0.000 0.918 75 S CB -0.301 62.930 63.200 0.052 0.000 0.772 75 S HN 0.611 nan 8.310 nan 0.000 0.531 76 T N 3.934 118.549 114.554 0.103 0.000 2.905 76 T HA 0.035 4.385 4.350 0.000 0.000 0.299 76 T C 0.193 174.938 174.700 0.076 0.000 1.024 76 T CA 0.620 62.790 62.100 0.118 0.000 1.151 76 T CB 0.243 69.212 68.868 0.168 0.000 0.987 76 T HN 0.300 nan 8.240 nan 0.000 0.535 77 K N 3.001 123.435 120.400 0.056 0.000 2.118 77 K HA 0.226 4.546 4.320 0.000 0.000 0.264 77 K C 1.468 178.061 176.600 -0.011 0.000 1.000 77 K CA -0.969 55.340 56.287 0.036 0.000 0.929 77 K CB 0.753 33.269 32.500 0.027 0.000 1.021 77 K HN 0.412 nan 8.250 nan 0.000 0.463 78 Q N 1.012 120.793 119.800 -0.032 0.000 2.096 78 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 78 Q C 1.964 177.927 176.000 -0.062 0.000 0.982 78 Q CA 1.631 57.373 55.803 -0.102 0.000 0.850 78 Q CB -0.278 28.347 28.738 -0.188 0.000 0.901 78 Q HN 0.701 nan 8.270 nan 0.000 0.422 79 I N 1.222 121.771 120.570 -0.037 0.000 2.361 79 I HA -0.263 3.907 4.170 0.000 0.000 0.251 79 I C 1.213 177.370 176.117 0.067 0.000 1.133 79 I CA 1.297 62.608 61.300 0.018 0.000 1.413 79 I CB 0.034 38.032 38.000 -0.002 0.000 1.073 79 I HN 0.039 nan 8.210 nan 0.000 0.424 80 D N 0.005 120.419 120.400 0.024 0.000 2.144 80 D HA -0.130 4.510 4.640 0.000 0.000 0.200 80 D C 2.370 178.640 176.300 -0.049 0.000 0.978 80 D CA 1.203 55.225 54.000 0.038 0.000 0.833 80 D CB -0.222 40.627 40.800 0.081 0.000 0.961 80 D HN 0.264 nan 8.370 nan 0.000 0.470 81 V N 0.677 120.450 119.914 -0.236 0.000 2.295 81 V HA -0.266 3.854 4.120 0.000 0.000 0.246 81 V C 2.209 178.208 176.094 -0.158 0.000 1.049 81 V CA 1.383 63.415 62.300 -0.447 0.000 1.024 81 V CB -0.658 30.884 31.823 -0.468 0.000 0.648 81 V HN 0.181 nan 8.190 nan 0.000 0.447 82 Y N 1.185 121.400 120.300 -0.142 0.000 2.097 82 Y HA -0.276 4.274 4.550 0.000 0.000 0.282 82 Y C 2.813 178.696 175.900 -0.029 0.000 1.152 82 Y CA 1.985 60.039 58.100 -0.077 0.000 1.136 82 Y CB -0.166 38.255 38.460 -0.065 0.000 0.975 82 Y HN 0.062 nan 8.280 nan 0.000 0.498 83 R N -0.244 120.253 120.500 -0.005 0.000 2.073 83 R HA -0.147 4.193 4.340 0.000 0.000 0.234 83 R C 2.334 178.596 176.300 -0.063 0.000 1.134 83 R CA 1.797 57.876 56.100 -0.036 0.000 0.952 83 R CB -0.577 29.769 30.300 0.076 0.000 0.850 83 R HN 0.404 nan 8.270 nan 0.000 0.433 84 S N 0.303 116.014 115.700 0.019 0.000 2.371 84 S HA -0.046 4.424 4.470 0.000 0.000 0.224 84 S C 2.189 176.812 174.600 0.039 0.000 1.029 84 S CA 1.087 59.340 58.200 0.087 0.000 0.978 84 S CB -0.200 63.173 63.200 0.288 0.000 0.833 84 S HN 0.052 nan 8.310 nan 0.000 0.466 85 V N 1.127 121.037 119.914 -0.007 0.000 2.426 85 V HA 0.053 4.173 4.120 0.000 0.000 0.242 85 V C 2.297 178.314 176.094 -0.129 0.000 1.036 85 V CA 0.825 63.113 62.300 -0.021 0.000 1.044 85 V CB -0.530 31.294 31.823 0.001 0.000 0.688 85 V HN 0.347 nan 8.190 nan 0.000 0.462 86 V N -1.149 118.582 119.914 -0.306 0.000 2.500 86 V HA -0.146 3.974 4.120 0.000 0.000 0.243 86 V C 2.552 178.430 176.094 -0.360 0.000 1.039 86 V CA 1.490 63.561 62.300 -0.382 0.000 1.053 86 V CB -0.413 31.047 31.823 -0.605 0.000 0.695 86 V HN 0.573 nan 8.190 nan 0.000 0.463 87 C N 0.587 119.618 119.300 -0.448 0.000 2.367 87 C HA -0.127 4.333 4.460 0.000 0.000 0.276 87 C C 0.649 175.567 174.990 -0.120 0.000 1.195 87 C CA 1.740 60.613 59.018 -0.241 0.000 1.756 87 C CB -2.073 25.566 27.740 -0.168 0.000 2.046 87 C HN 0.439 nan 8.230 nan 0.000 0.453 88 P HA -0.104 nan 4.420 nan 0.000 0.216 88 P C 1.423 178.692 177.300 -0.052 0.000 1.150 88 P CA 1.559 64.625 63.100 -0.056 0.000 0.843 88 P CB -0.207 31.467 31.700 -0.042 0.000 0.787 89 I N -1.854 118.678 120.570 -0.065 0.000 2.406 89 I HA -0.159 4.011 4.170 0.000 0.000 0.249 89 I C 2.126 178.226 176.117 -0.028 0.000 1.122 89 I CA 0.686 61.960 61.300 -0.043 0.000 1.431 89 I CB -0.428 37.547 38.000 -0.041 0.000 1.087 89 I HN -0.097 nan 8.210 nan 0.000 0.424 90 L N 0.728 121.926 121.223 -0.042 0.000 2.131 90 L HA -0.211 4.129 4.340 0.000 0.000 0.210 90 L C 1.840 178.704 176.870 -0.010 0.000 1.092 90 L CA 1.897 56.728 54.840 -0.015 0.000 0.759 90 L CB -0.744 41.315 42.059 -0.001 0.000 0.903 90 L HN 0.165 nan 8.230 nan 0.000 0.435 91 D N -0.419 119.971 120.400 -0.017 0.000 2.117 91 D HA -0.237 4.403 4.640 0.000 0.000 0.197 91 D C 2.052 178.363 176.300 0.018 0.000 0.987 91 D CA 1.458 55.453 54.000 -0.007 0.000 0.829 91 D CB 0.131 40.923 40.800 -0.013 0.000 0.961 91 D HN 0.554 nan 8.370 nan 0.000 0.460 92 E N 0.151 120.365 120.200 0.023 0.000 2.072 92 E HA -0.100 4.250 4.350 0.000 0.000 0.190 92 E C 2.091 178.780 176.600 0.149 0.000 0.982 92 E CA 0.448 56.890 56.400 0.071 0.000 0.803 92 E CB 0.209 29.908 29.700 -0.002 0.000 0.755 92 E HN -0.040 nan 8.360 nan 0.000 0.453 93 V N 1.252 121.215 119.914 0.080 0.000 2.392 93 V HA -0.274 3.846 4.120 0.000 0.000 0.249 93 V C 2.273 178.386 176.094 0.032 0.000 1.059 93 V CA 1.640 63.979 62.300 0.066 0.000 1.051 93 V CB -0.377 31.463 31.823 0.029 0.000 0.658 93 V HN 0.373 nan 8.190 nan 0.000 0.455 94 I N -0.660 119.919 120.570 0.014 0.000 2.493 94 I HA -0.209 3.961 4.170 0.000 0.000 0.254 94 I C 2.273 178.385 176.117 -0.008 0.000 1.160 94 I CA 1.052 62.341 61.300 -0.019 0.000 1.445 94 I CB -0.235 37.739 38.000 -0.045 0.000 1.086 94 I HN 0.268 nan 8.210 nan 0.000 0.433 95 M N -0.077 119.553 119.600 0.051 0.000 2.557 95 M HA 0.072 4.552 4.480 0.000 0.000 0.259 95 M C 1.382 177.631 176.300 -0.085 0.000 1.086 95 M CA 0.984 56.323 55.300 0.065 0.000 1.096 95 M CB -0.811 31.927 32.600 0.230 0.000 1.424 95 M HN 0.441 nan 8.290 nan 0.000 0.488 96 G N 0.331 109.056 108.800 -0.125 0.000 2.237 96 G HA2 -0.197 3.763 3.960 0.000 0.000 0.153 96 G HA3 -0.197 3.763 3.960 0.000 0.000 0.153 96 G C -0.692 173.912 174.900 -0.494 0.000 1.039 96 G CA -0.612 44.308 45.100 -0.300 0.000 0.719 96 G HN 0.397 nan 8.290 nan 0.000 0.491 97 Y N -0.220 120.056 120.300 -0.039 0.000 2.587 97 Y HA 0.674 5.224 4.550 -0.000 0.000 0.337 97 Y C 0.289 176.168 175.900 -0.034 0.000 1.065 97 Y CA -1.376 56.704 58.100 -0.033 0.000 1.126 97 Y CB 1.417 39.862 38.460 -0.025 0.000 1.279 97 Y HN 0.071 nan 8.280 nan 0.000 0.489 98 N N 1.009 119.792 118.700 0.138 0.000 2.437 98 N HA 0.416 5.156 4.740 0.000 0.000 0.259 98 N C -1.384 174.160 175.510 0.057 0.000 0.983 98 N CA -0.175 52.910 53.050 0.059 0.000 0.937 98 N CB 0.958 39.461 38.487 0.026 0.000 1.122 98 N HN 0.482 nan 8.380 nan 0.000 0.499 99 C N 0.643 119.962 119.300 0.032 0.000 2.562 99 C HA 0.742 5.202 4.460 0.000 0.000 0.332 99 C C 0.243 175.216 174.990 -0.029 0.000 1.201 99 C CA -0.484 58.542 59.018 0.013 0.000 1.803 99 C CB 1.826 29.574 27.740 0.014 0.000 2.328 99 C HN 0.579 nan 8.230 nan 0.000 0.500 100 T N 1.936 116.456 114.554 -0.058 0.000 2.916 100 T HA 0.607 4.957 4.350 0.000 0.000 0.298 100 T C -0.923 173.660 174.700 -0.194 0.000 1.031 100 T CA -0.143 61.844 62.100 -0.188 0.000 0.993 100 T CB 0.912 69.591 68.868 -0.315 0.000 1.045 100 T HN 0.449 nan 8.240 nan 0.000 0.454 101 I N 3.133 123.565 120.570 -0.231 0.000 2.418 101 I HA 0.487 4.657 4.170 0.000 0.000 0.287 101 I C -0.924 175.074 176.117 -0.199 0.000 1.008 101 I CA -0.778 60.451 61.300 -0.118 0.000 1.104 101 I CB 1.213 39.194 38.000 -0.033 0.000 1.264 101 I HN 0.502 nan 8.210 nan 0.000 0.438 102 F N 4.161 124.159 119.950 0.080 0.000 2.432 102 F HA 0.734 5.261 4.527 -0.000 0.000 0.329 102 F C 0.569 176.430 175.800 0.102 0.000 1.076 102 F CA -0.614 57.448 58.000 0.104 0.000 1.018 102 F CB 1.527 40.608 39.000 0.134 0.000 1.201 102 F HN 0.390 nan 8.300 nan 0.000 0.489 103 A N 2.378 125.382 122.820 0.308 0.000 2.331 103 A HA 0.676 4.996 4.320 0.000 0.000 0.320 103 A C -2.102 175.623 177.584 0.234 0.000 1.138 103 A CA -0.558 51.611 52.037 0.219 0.000 0.790 103 A CB 0.719 19.795 19.000 0.125 0.000 1.206 103 A HN 0.723 nan 8.150 nan 0.000 0.470 104 Y N 1.320 121.651 120.300 0.052 0.000 2.457 104 Y HA 0.638 5.188 4.550 0.000 0.000 0.343 104 Y C 0.156 176.010 175.900 -0.077 0.000 0.994 104 Y CA 0.399 58.478 58.100 -0.035 0.000 1.031 104 Y CB 1.943 40.354 38.460 -0.081 0.000 1.246 104 Y HN 1.559 nan 8.280 nan 0.000 0.449 105 G N 4.215 112.683 108.800 -0.553 0.000 2.359 105 G HA2 0.171 4.131 3.960 0.000 0.000 0.293 105 G HA3 0.171 4.131 3.960 0.000 0.000 0.293 105 G C -1.894 172.816 174.900 -0.317 0.000 1.300 105 G CA -0.757 44.162 45.100 -0.301 0.000 0.888 105 G HN 0.863 nan 8.290 nan 0.000 0.541 106 Q N -0.123 119.567 119.800 -0.184 0.000 2.354 106 Q HA 0.540 4.880 4.340 0.000 0.000 0.244 106 Q C 0.054 175.984 176.000 -0.116 0.000 0.969 106 Q CA 0.144 55.856 55.803 -0.153 0.000 0.885 106 Q CB 0.624 29.305 28.738 -0.095 0.000 1.241 106 Q HN 0.451 nan 8.270 nan 0.000 0.461 107 T N 2.083 116.573 114.554 -0.107 0.000 2.933 107 T HA 0.236 4.586 4.350 0.000 0.000 0.306 107 T C 1.042 175.711 174.700 -0.052 0.000 1.045 107 T CA 1.319 63.373 62.100 -0.076 0.000 1.143 107 T CB -0.018 68.811 68.868 -0.066 0.000 1.003 107 T HN 1.002 nan 8.240 nan 0.000 0.540 108 G N 2.423 111.200 108.800 -0.039 0.000 2.195 108 G HA2 -0.327 3.633 3.960 0.000 0.000 0.246 108 G HA3 -0.327 3.633 3.960 0.000 0.000 0.246 108 G C 1.002 175.881 174.900 -0.035 0.000 0.984 108 G CA 0.766 45.848 45.100 -0.031 0.000 0.633 108 G HN 0.976 nan 8.290 nan 0.000 0.525 109 T N -2.097 112.434 114.554 -0.037 0.000 3.067 109 T HA 0.456 4.806 4.350 0.000 0.000 0.257 109 T C 2.026 176.715 174.700 -0.019 0.000 1.105 109 T CA 1.621 63.700 62.100 -0.036 0.000 1.104 109 T CB 0.530 69.375 68.868 -0.037 0.000 0.925 109 T HN 2.166 nan 8.240 nan 0.000 0.498 110 G N 1.179 109.983 108.800 0.007 0.000 2.148 110 G HA2 -0.145 3.815 3.960 0.000 0.000 0.120 110 G HA3 -0.145 3.815 3.960 0.000 0.000 0.120 110 G C 0.620 175.589 174.900 0.115 0.000 1.034 110 G CA 0.060 45.203 45.100 0.072 0.000 0.710 110 G HN 0.432 nan 8.290 nan 0.000 0.495 111 K N -0.245 120.191 120.400 0.061 0.000 2.032 111 K HA -0.073 4.247 4.320 0.000 0.000 0.209 111 K C 2.462 179.104 176.600 0.070 0.000 1.048 111 K CA 1.947 58.268 56.287 0.057 0.000 0.927 111 K CB -0.201 32.311 32.500 0.020 0.000 0.712 111 K HN 0.299 nan 8.250 nan 0.000 0.441 112 T N 0.805 115.404 114.554 0.076 0.000 2.942 112 T HA -0.079 4.271 4.350 0.000 0.000 0.265 112 T C 1.421 176.174 174.700 0.088 0.000 1.062 112 T CA 0.664 62.806 62.100 0.068 0.000 1.139 112 T CB -0.253 68.652 68.868 0.061 0.000 0.883 112 T HN 0.148 nan 8.240 nan 0.000 0.468 113 F N 2.243 122.185 119.950 -0.014 0.000 2.126 113 F HA -0.160 4.367 4.527 0.000 0.000 0.299 113 F C 2.378 178.163 175.800 -0.025 0.000 1.096 113 F CA 1.281 59.270 58.000 -0.018 0.000 1.255 113 F CB -0.698 38.291 39.000 -0.018 0.000 0.997 113 F HN 0.060 nan 8.300 nan 0.000 0.479 114 T N 0.584 115.166 114.554 0.046 0.000 2.732 114 T HA -0.138 4.212 4.350 0.000 0.000 0.261 114 T C 1.996 176.643 174.700 -0.089 0.000 1.040 114 T CA 1.600 63.672 62.100 -0.048 0.000 1.145 114 T CB -0.122 68.764 68.868 0.030 0.000 0.866 114 T HN 0.108 nan 8.240 nan 0.000 0.427 115 M N 0.878 120.453 119.600 -0.040 0.000 2.288 115 M HA 0.124 4.604 4.480 0.000 0.000 0.266 115 M C 1.836 178.078 176.300 -0.096 0.000 1.072 115 M CA 1.376 56.648 55.300 -0.045 0.000 1.132 115 M CB -0.738 31.861 32.600 -0.002 0.000 1.386 115 M HN 0.351 nan 8.290 nan 0.000 0.432 116 E N -0.845 119.291 120.200 -0.106 0.000 2.367 116 E HA 0.329 4.679 4.350 0.000 0.000 0.204 116 E C 1.006 177.509 176.600 -0.162 0.000 0.840 116 E CA 0.377 56.700 56.400 -0.129 0.000 1.051 116 E CB 0.677 30.331 29.700 -0.078 0.000 1.051 116 E HN 0.444 nan 8.360 nan 0.000 0.509 117 G N 1.792 110.461 108.800 -0.219 0.000 2.645 117 G HA2 -0.267 3.693 3.960 0.000 0.000 0.239 117 G HA3 -0.267 3.693 3.960 0.000 0.000 0.239 117 G C -0.509 174.311 174.900 -0.133 0.000 1.331 117 G CA -0.071 44.815 45.100 -0.356 0.000 0.890 117 G HN 0.198 nan 8.290 nan 0.000 0.572 118 E N -0.953 119.191 120.200 -0.093 0.000 2.416 118 E HA 0.628 4.978 4.350 0.000 0.000 0.273 118 E C -0.356 176.272 176.600 0.047 0.000 0.935 118 E CA -1.127 55.300 56.400 0.045 0.000 0.784 118 E CB 1.879 31.678 29.700 0.166 0.000 1.301 118 E HN 0.517 nan 8.360 nan 0.000 0.454 119 R N 0.637 121.188 120.500 0.084 0.000 2.255 119 R HA 0.289 4.630 4.340 0.000 0.000 0.326 119 R C -1.006 175.361 176.300 0.113 0.000 0.986 119 R CA -0.121 56.047 56.100 0.112 0.000 0.847 119 R CB 0.830 31.216 30.300 0.144 0.000 1.111 119 R HN 0.401 nan 8.270 nan 0.000 0.452 120 S N 6.868 122.641 115.700 0.121 0.000 2.560 120 S HA 0.186 4.656 4.470 0.000 0.000 0.284 120 S C -2.108 172.574 174.600 0.137 0.000 1.327 120 S CA -0.759 57.529 58.200 0.148 0.000 1.055 120 S CB 0.433 63.774 63.200 0.235 0.000 0.868 120 S HN 0.566 nan 8.310 nan 0.000 0.506 121 P HA 0.157 nan 4.420 nan 0.000 0.269 121 P C -0.361 176.978 177.300 0.066 0.000 1.215 121 P CA -0.095 63.053 63.100 0.080 0.000 0.780 121 P CB -0.011 31.726 31.700 0.062 0.000 0.898 122 N N -0.249 118.480 118.700 0.049 0.000 2.776 122 N HA -0.170 4.570 4.740 0.000 0.000 0.250 122 N C -0.628 174.891 175.510 0.014 0.000 1.112 122 N CA 0.289 53.354 53.050 0.025 0.000 0.733 122 N CB -1.456 37.038 38.487 0.010 0.000 1.097 122 N HN 0.425 nan 8.380 nan 0.000 0.558 123 E N -0.451 119.771 120.200 0.037 0.000 2.162 123 E HA -0.272 4.078 4.350 0.000 0.000 0.209 123 E C 0.986 177.575 176.600 -0.018 0.000 1.328 123 E CA 1.223 57.638 56.400 0.026 0.000 0.712 123 E CB -1.014 28.690 29.700 0.006 0.000 1.107 123 E HN 0.724 nan 8.360 nan 0.000 0.347 124 E N -1.031 119.147 120.200 -0.037 0.000 2.110 124 E HA -0.177 4.173 4.350 0.000 0.000 0.193 124 E C 0.016 176.385 176.600 -0.385 0.000 0.988 124 E CA 1.006 57.267 56.400 -0.233 0.000 0.804 124 E CB 0.220 29.731 29.700 -0.315 0.000 0.745 124 E HN 0.417 nan 8.360 nan 0.000 0.458 125 Y N -0.185 120.094 120.300 -0.035 0.000 2.562 125 Y HA 0.233 4.783 4.550 0.000 0.000 0.343 125 Y C 0.524 176.373 175.900 -0.084 0.000 1.025 125 Y CA -1.080 56.983 58.100 -0.062 0.000 1.082 125 Y CB 1.026 39.447 38.460 -0.066 0.000 1.264 125 Y HN -0.172 nan 8.280 nan 0.000 0.478 126 T N -1.020 113.557 114.554 0.039 0.000 2.855 126 T HA -0.093 4.257 4.350 0.000 0.000 0.322 126 T C 1.110 175.753 174.700 -0.095 0.000 1.088 126 T CA -0.333 61.712 62.100 -0.091 0.000 1.104 126 T CB 0.452 69.193 68.868 -0.212 0.000 0.996 126 T HN 0.953 nan 8.240 nan 0.000 0.549 127 W N 1.830 123.013 121.300 -0.195 0.000 2.425 127 W HA -0.054 4.606 4.660 0.000 0.000 0.277 127 W C 1.159 177.596 176.519 -0.137 0.000 1.231 127 W CA 1.040 58.300 57.345 -0.141 0.000 1.248 127 W CB -0.806 28.586 29.460 -0.114 0.000 1.117 127 W HN 0.845 nan 8.180 nan 0.000 0.568 128 E N 0.561 120.151 120.200 -1.018 0.000 2.274 128 E HA -0.142 4.208 4.350 0.000 0.000 0.194 128 E C 1.538 177.768 176.600 -0.617 0.000 0.996 128 E CA 0.910 56.624 56.400 -1.144 0.000 0.840 128 E CB -0.139 28.732 29.700 -1.383 0.000 0.772 128 E HN 0.241 nan 8.360 nan 0.000 0.491 129 E N 0.808 120.775 120.200 -0.389 0.000 2.460 129 E HA 0.018 4.368 4.350 0.000 0.000 0.200 129 E C 0.053 176.479 176.600 -0.289 0.000 1.011 129 E CA 0.049 56.304 56.400 -0.242 0.000 0.912 129 E CB 0.105 29.758 29.700 -0.078 0.000 0.953 129 E HN 0.102 nan 8.360 nan 0.000 0.494 130 D N 2.687 122.921 120.400 -0.277 0.000 2.472 130 D HA -0.036 4.604 4.640 0.000 0.000 0.248 130 D C -1.403 174.643 176.300 -0.423 0.000 1.174 130 D CA -1.258 52.500 54.000 -0.404 0.000 0.883 130 D CB 1.340 42.057 40.800 -0.138 0.000 1.149 130 D HN -0.062 nan 8.370 nan 0.000 0.488 131 P HA -0.074 nan 4.420 nan 0.000 0.226 131 P C 1.416 178.588 177.300 -0.215 0.000 1.153 131 P CA 0.584 63.479 63.100 -0.342 0.000 0.777 131 P CB 0.360 31.864 31.700 -0.328 0.000 0.794 132 L N -1.346 119.759 121.223 -0.197 0.000 2.567 132 L HA 0.214 4.554 4.340 0.000 0.000 0.225 132 L C 1.272 177.982 176.870 -0.268 0.000 1.119 132 L CA -0.367 54.383 54.840 -0.149 0.000 0.871 132 L CB -0.561 41.501 42.059 0.004 0.000 1.036 132 L HN -0.142 nan 8.230 nan 0.000 0.459 133 A N 0.560 123.258 122.820 -0.204 0.000 2.540 133 A HA 0.414 4.734 4.320 0.000 0.000 0.239 133 A C 0.742 178.173 177.584 -0.255 0.000 1.061 133 A CA 0.670 52.603 52.037 -0.174 0.000 0.758 133 A CB 0.046 18.986 19.000 -0.100 0.000 0.991 133 A HN 0.291 nan 8.150 nan 0.000 0.502 134 G N 0.104 108.756 108.800 -0.247 0.000 2.857 134 G HA2 0.449 4.409 3.960 0.000 0.000 0.217 134 G HA3 0.449 4.409 3.960 0.000 0.000 0.217 134 G C 0.939 175.753 174.900 -0.143 0.000 1.357 134 G CA -0.268 44.685 45.100 -0.245 0.000 1.033 134 G HN 0.599 nan 8.290 nan 0.000 0.571 135 I N -0.081 120.440 120.570 -0.082 0.000 2.208 135 I HA -0.164 4.006 4.170 0.000 0.000 0.245 135 I C 2.655 178.755 176.117 -0.029 0.000 1.097 135 I CA 1.119 62.436 61.300 0.028 0.000 1.363 135 I CB -0.210 37.817 38.000 0.045 0.000 1.051 135 I HN 0.318 nan 8.210 nan 0.000 0.413 136 I N 0.857 121.340 120.570 -0.144 0.000 2.142 136 I HA -0.186 3.984 4.170 0.000 0.000 0.240 136 I C -0.380 175.620 176.117 -0.194 0.000 1.078 136 I CA 1.589 62.717 61.300 -0.287 0.000 1.343 136 I CB -1.591 36.056 38.000 -0.589 0.000 1.046 136 I HN 0.181 nan 8.210 nan 0.000 0.405 137 P HA -0.081 nan 4.420 nan 0.000 0.222 137 P C 1.446 178.846 177.300 0.167 0.000 1.153 137 P CA 1.362 64.498 63.100 0.059 0.000 0.798 137 P CB -0.118 31.668 31.700 0.143 0.000 0.796 138 R N -0.585 119.882 120.500 -0.056 0.000 2.075 138 R HA -0.029 4.311 4.340 0.000 0.000 0.232 138 R C 2.345 178.516 176.300 -0.215 0.000 1.126 138 R CA 1.774 57.706 56.100 -0.279 0.000 0.963 138 R CB -1.280 28.548 30.300 -0.788 0.000 0.858 138 R HN 0.141 nan 8.270 nan 0.000 0.435 139 T N 1.758 116.286 114.554 -0.044 0.000 2.665 139 T HA -0.168 4.182 4.350 0.000 0.000 0.268 139 T C 1.837 176.619 174.700 0.137 0.000 1.035 139 T CA 1.337 63.535 62.100 0.164 0.000 1.151 139 T CB -0.195 68.779 68.868 0.178 0.000 0.862 139 T HN 0.134 nan 8.240 nan 0.000 0.438 140 L N -0.251 121.073 121.223 0.168 0.000 2.056 140 L HA -0.084 4.256 4.340 0.000 0.000 0.207 140 L C 2.637 179.742 176.870 0.392 0.000 1.078 140 L CA 1.344 56.336 54.840 0.253 0.000 0.749 140 L CB -0.691 41.546 42.059 0.298 0.000 0.901 140 L HN 0.438 nan 8.230 nan 0.000 0.433 141 H N 0.104 119.377 119.070 0.339 0.000 2.289 141 H HA -0.201 4.355 4.556 0.000 0.000 0.296 141 H C 2.219 177.651 175.328 0.175 0.000 1.091 141 H CA 1.790 58.002 56.048 0.274 0.000 1.274 141 H CB 0.322 30.100 29.762 0.027 0.000 1.364 141 H HN 0.320 nan 8.280 nan 0.000 0.490 142 Q N 0.588 120.401 119.800 0.021 0.000 2.124 142 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 142 Q C 2.775 178.745 176.000 -0.050 0.000 0.977 142 Q CA 0.969 56.757 55.803 -0.026 0.000 0.850 142 Q CB -0.242 28.568 28.738 0.120 0.000 0.901 142 Q HN 0.596 nan 8.270 nan 0.000 0.429 143 I N -0.012 120.528 120.570 -0.050 0.000 2.118 143 I HA -0.310 3.860 4.170 0.000 0.000 0.241 143 I C 2.000 177.959 176.117 -0.264 0.000 1.070 143 I CA 1.388 62.572 61.300 -0.194 0.000 1.327 143 I CB -0.368 37.466 38.000 -0.275 0.000 1.034 143 I HN 0.076 nan 8.210 nan 0.000 0.405 144 F N 0.884 120.841 119.950 0.011 0.000 2.113 144 F HA -0.171 4.357 4.527 0.000 0.000 0.297 144 F C 2.636 178.408 175.800 -0.048 0.000 1.103 144 F CA 1.198 59.239 58.000 0.067 0.000 1.248 144 F CB -0.683 38.406 39.000 0.149 0.000 0.999 144 F HN 0.022 nan 8.300 nan 0.000 0.475 145 E N 0.838 121.040 120.200 0.004 0.000 2.033 145 E HA -0.249 4.101 4.350 0.000 0.000 0.199 145 E C 2.125 178.686 176.600 -0.066 0.000 1.011 145 E CA 1.580 57.932 56.400 -0.079 0.000 0.815 145 E CB -0.558 29.025 29.700 -0.196 0.000 0.755 145 E HN 0.441 nan 8.360 nan 0.000 0.451 146 K N 0.284 120.624 120.400 -0.100 0.000 2.097 146 K HA -0.063 4.257 4.320 0.000 0.000 0.206 146 K C 2.349 178.842 176.600 -0.178 0.000 1.049 146 K CA 0.880 57.100 56.287 -0.112 0.000 0.933 146 K CB -0.080 32.357 32.500 -0.105 0.000 0.717 146 K HN 0.109 nan 8.250 nan 0.000 0.442 147 L N 0.036 121.063 121.223 -0.326 0.000 2.249 147 L HA -0.043 4.297 4.340 0.000 0.000 0.207 147 L C 2.053 178.727 176.870 -0.328 0.000 1.090 147 L CA 0.762 55.248 54.840 -0.591 0.000 0.802 147 L CB -0.283 40.877 42.059 -1.498 0.000 0.947 147 L HN 0.141 nan 8.230 nan 0.000 0.453 148 T N -0.747 113.777 114.554 -0.050 0.000 2.915 148 T HA -0.121 4.229 4.350 0.000 0.000 0.269 148 T C 1.198 175.956 174.700 0.097 0.000 1.071 148 T CA 1.036 63.256 62.100 0.200 0.000 1.132 148 T CB -0.139 68.881 68.868 0.253 0.000 0.878 148 T HN 0.279 nan 8.240 nan 0.000 0.479 149 D N 1.528 121.941 120.400 0.021 0.000 2.088 149 D HA -0.108 4.532 4.640 0.000 0.000 0.196 149 D C 2.129 178.428 176.300 -0.001 0.000 0.983 149 D CA 0.711 54.715 54.000 0.007 0.000 0.846 149 D CB -0.845 39.948 40.800 -0.011 0.000 0.992 149 D HN 0.191 nan 8.370 nan 0.000 0.448 150 N N 0.336 119.013 118.700 -0.039 0.000 2.089 150 N HA -0.266 4.474 4.740 0.000 0.000 0.198 150 N C 1.426 176.940 175.510 0.007 0.000 1.017 150 N CA 2.804 55.838 53.050 -0.027 0.000 0.880 150 N CB 0.074 38.524 38.487 -0.062 0.000 1.042 150 N HN 0.407 nan 8.380 nan 0.000 0.446 151 G N -1.345 107.474 108.800 0.032 0.000 3.033 151 G HA2 -0.220 3.740 3.960 0.000 0.000 0.196 151 G HA3 -0.220 3.740 3.960 0.000 0.000 0.196 151 G C 0.382 175.342 174.900 0.101 0.000 1.078 151 G CA 0.592 45.729 45.100 0.063 0.000 0.805 151 G HN 0.748 nan 8.290 nan 0.000 0.472 152 T N 0.035 114.646 114.554 0.095 0.000 2.734 152 T HA 0.421 4.771 4.350 0.000 0.000 0.314 152 T C 0.361 175.195 174.700 0.223 0.000 1.057 152 T CA 0.912 63.085 62.100 0.122 0.000 1.047 152 T CB 1.463 70.385 68.868 0.090 0.000 0.991 152 T HN 0.542 nan 8.240 nan 0.000 0.540 153 E N 0.874 121.180 120.200 0.176 0.000 2.338 153 E HA 0.467 4.817 4.350 0.000 0.000 0.272 153 E C -0.716 176.047 176.600 0.271 0.000 1.029 153 E CA -0.775 55.730 56.400 0.174 0.000 0.872 153 E CB 0.246 29.998 29.700 0.086 0.000 1.015 153 E HN 0.578 nan 8.360 nan 0.000 0.417 154 F N 0.851 120.833 119.950 0.054 0.000 2.668 154 F HA 0.599 5.126 4.527 0.001 0.000 0.309 154 F C -1.393 174.445 175.800 0.063 0.000 1.117 154 F CA -0.908 57.123 58.000 0.051 0.000 0.951 154 F CB 1.231 40.246 39.000 0.026 0.000 1.323 154 F HN 0.298 nan 8.300 nan 0.000 0.451 155 S N 1.164 116.912 115.700 0.079 0.000 2.549 155 S HA 0.874 5.344 4.470 0.000 0.000 0.280 155 S C -1.813 172.844 174.600 0.094 0.000 1.109 155 S CA -0.768 57.407 58.200 -0.040 0.000 0.905 155 S CB 1.688 64.847 63.200 -0.069 0.000 1.081 155 S HN 0.857 nan 8.310 nan 0.000 0.477 156 V N 2.650 122.591 119.914 0.044 0.000 2.540 156 V HA 0.678 4.798 4.120 0.000 0.000 0.302 156 V C -0.384 175.722 176.094 0.021 0.000 1.035 156 V CA -0.680 61.653 62.300 0.055 0.000 0.873 156 V CB 1.592 33.413 31.823 -0.005 0.000 0.992 156 V HN 1.081 nan 8.190 nan 0.000 0.428 157 K N 3.778 124.190 120.400 0.020 0.000 2.385 157 K HA 0.922 5.242 4.320 0.000 0.000 0.248 157 K C -1.227 175.360 176.600 -0.022 0.000 0.955 157 K CA -0.800 55.477 56.287 -0.016 0.000 0.816 157 K CB 2.661 35.134 32.500 -0.045 0.000 1.250 157 K HN 0.504 nan 8.250 nan 0.000 0.434 158 V N -1.519 118.355 119.914 -0.067 0.000 2.914 158 V HA 0.792 4.912 4.120 0.000 0.000 0.314 158 V C -0.655 175.275 176.094 -0.273 0.000 1.084 158 V CA -0.541 61.644 62.300 -0.192 0.000 0.963 158 V CB 1.385 33.111 31.823 -0.163 0.000 1.025 158 V HN 1.052 nan 8.190 nan 0.000 0.432 159 S N 3.258 118.701 115.700 -0.429 0.000 2.595 159 S HA 0.906 5.376 4.470 0.000 0.000 0.281 159 S C -1.290 173.008 174.600 -0.504 0.000 1.117 159 S CA -0.784 57.211 58.200 -0.343 0.000 0.873 159 S CB 1.956 65.044 63.200 -0.187 0.000 1.108 159 S HN 1.766 nan 8.310 nan 0.000 0.477 160 L N 2.165 123.224 121.223 -0.274 0.000 2.555 160 L HA 0.665 5.005 4.340 0.000 0.000 0.264 160 L C -1.618 175.245 176.870 -0.012 0.000 0.972 160 L CA -0.602 54.147 54.840 -0.152 0.000 0.876 160 L CB 1.096 43.121 42.059 -0.056 0.000 1.216 160 L HN 0.937 nan 8.230 nan 0.000 0.415 161 L N 1.285 122.522 121.223 0.023 0.000 2.303 161 L HA 0.880 5.220 4.340 0.000 0.000 0.266 161 L C -0.559 176.395 176.870 0.139 0.000 1.011 161 L CA -0.352 54.536 54.840 0.080 0.000 0.818 161 L CB 1.834 43.919 42.059 0.044 0.000 1.326 161 L HN 0.513 nan 8.230 nan 0.000 0.435 162 E N 1.597 121.926 120.200 0.215 0.000 2.293 162 E HA 0.590 4.940 4.350 0.000 0.000 0.270 162 E C -1.355 175.421 176.600 0.293 0.000 0.879 162 E CA -0.601 55.958 56.400 0.264 0.000 0.756 162 E CB 2.957 32.857 29.700 0.334 0.000 1.208 162 E HN 0.545 nan 8.360 nan 0.000 0.428 163 I N 2.630 123.352 120.570 0.253 0.000 2.339 163 I HA 0.314 4.484 4.170 0.000 0.000 0.290 163 I C -1.079 175.217 176.117 0.299 0.000 0.994 163 I CA -0.856 60.584 61.300 0.234 0.000 1.191 163 I CB 0.692 38.814 38.000 0.203 0.000 1.343 163 I HN 0.499 nan 8.210 nan 0.000 0.458 164 Y N 7.114 127.541 120.300 0.212 0.000 2.331 164 Y HA 0.254 4.804 4.550 -0.000 0.000 0.326 164 Y C 0.559 176.569 175.900 0.183 0.000 1.020 164 Y CA -0.690 57.521 58.100 0.185 0.000 1.136 164 Y CB 1.107 39.779 38.460 0.352 0.000 1.157 164 Y HN 0.749 nan 8.280 nan 0.000 0.444 165 N N 4.702 123.158 118.700 -0.407 0.000 2.740 165 N HA -0.226 4.514 4.740 0.000 0.000 0.248 165 N C -0.651 174.815 175.510 -0.074 0.000 1.062 165 N CA 1.002 53.873 53.050 -0.299 0.000 0.704 165 N CB -0.282 37.977 38.487 -0.380 0.000 0.968 165 N HN 0.937 nan 8.380 nan 0.000 0.547 166 E N -1.533 118.653 120.200 -0.023 0.000 2.722 166 E HA -0.222 4.128 4.350 0.000 0.000 0.265 166 E C -0.621 175.959 176.600 -0.033 0.000 1.081 166 E CA 1.366 57.759 56.400 -0.012 0.000 0.781 166 E CB -1.305 28.381 29.700 -0.023 0.000 1.372 166 E HN 0.723 nan 8.360 nan 0.000 0.423 167 E N -0.355 119.833 120.200 -0.019 0.000 2.221 167 E HA 0.617 4.967 4.350 0.000 0.000 0.268 167 E C 0.173 176.576 176.600 -0.330 0.000 0.933 167 E CA -0.858 55.435 56.400 -0.177 0.000 0.809 167 E CB 1.357 30.968 29.700 -0.149 0.000 1.190 167 E HN -0.002 nan 8.360 nan 0.000 0.406 168 L N 2.599 123.507 121.223 -0.526 0.000 2.325 168 L HA 0.506 4.846 4.340 0.000 0.000 0.281 168 L C -0.947 175.563 176.870 -0.600 0.000 1.004 168 L CA -0.603 53.997 54.840 -0.400 0.000 0.823 168 L CB 0.527 42.468 42.059 -0.197 0.000 1.236 168 L HN 0.401 nan 8.230 nan 0.000 0.415 169 F N 0.771 120.782 119.950 0.101 0.000 2.522 169 F HA 0.372 4.899 4.527 -0.000 0.000 0.324 169 F C 0.166 176.002 175.800 0.059 0.000 1.077 169 F CA -0.712 57.337 58.000 0.082 0.000 0.944 169 F CB 1.813 40.880 39.000 0.112 0.000 1.175 169 F HN 0.358 nan 8.300 nan 0.000 0.468 170 D N 3.136 123.657 120.400 0.202 0.000 2.441 170 D HA 0.260 4.900 4.640 0.000 0.000 0.231 170 D C 0.511 176.867 176.300 0.093 0.000 1.073 170 D CA -0.108 53.955 54.000 0.105 0.000 0.850 170 D CB 1.058 41.892 40.800 0.057 0.000 1.062 170 D HN 0.529 nan 8.370 nan 0.000 0.524 171 L N 3.008 124.281 121.223 0.084 0.000 2.376 171 L HA 0.009 4.349 4.340 0.000 0.000 0.219 171 L C 1.685 178.569 176.870 0.023 0.000 1.133 171 L CA 0.587 55.462 54.840 0.059 0.000 0.816 171 L CB 0.071 42.176 42.059 0.077 0.000 0.933 171 L HN 0.445 nan 8.230 nan 0.000 0.449 172 L N -1.504 119.723 121.223 0.007 0.000 2.640 172 L HA 0.117 4.457 4.340 0.000 0.000 0.230 172 L C 0.914 177.780 176.870 -0.007 0.000 1.123 172 L CA -0.248 54.585 54.840 -0.011 0.000 0.900 172 L CB -0.387 41.650 42.059 -0.036 0.000 1.146 172 L HN 0.220 nan 8.230 nan 0.000 0.484 173 N N 2.657 121.360 118.700 0.005 0.000 2.407 173 N HA 0.000 4.740 4.740 0.000 0.000 0.250 173 N C -1.523 173.989 175.510 0.003 0.000 1.236 173 N CA -0.720 52.334 53.050 0.007 0.000 0.879 173 N CB 1.490 39.989 38.487 0.022 0.000 1.088 173 N HN -0.041 nan 8.380 nan 0.000 0.450 174 P HA -0.060 nan 4.420 nan 0.000 0.233 174 P C 0.402 177.703 177.300 0.002 0.000 1.167 174 P CA 0.351 63.452 63.100 0.000 0.000 0.770 174 P CB 0.098 31.798 31.700 0.001 0.000 0.837 175 S N 0.914 116.618 115.700 0.007 0.000 2.544 175 S HA 0.053 4.523 4.470 0.000 0.000 0.290 175 S C 1.612 176.213 174.600 0.002 0.000 1.276 175 S CA 0.160 58.365 58.200 0.008 0.000 1.075 175 S CB 0.074 63.284 63.200 0.018 0.000 0.849 175 S HN 0.236 nan 8.310 nan 0.000 0.494 176 S N 2.845 118.543 115.700 -0.003 0.000 2.481 176 S HA -0.045 4.425 4.470 0.000 0.000 0.231 176 S C 0.437 175.026 174.600 -0.018 0.000 0.996 176 S CA 0.399 58.592 58.200 -0.012 0.000 0.942 176 S CB -0.218 62.974 63.200 -0.013 0.000 0.768 176 S HN 0.788 nan 8.310 nan 0.000 0.520 177 D N 2.100 122.494 120.400 -0.010 0.000 2.380 177 D HA 0.256 4.896 4.640 0.000 0.000 0.230 177 D C 1.381 177.676 176.300 -0.008 0.000 1.154 177 D CA -0.337 53.654 54.000 -0.016 0.000 0.859 177 D CB 1.632 42.430 40.800 -0.003 0.000 1.045 177 D HN 0.093 nan 8.370 nan 0.000 0.495 178 V N 2.398 122.283 119.914 -0.048 0.000 2.720 178 V HA -0.176 3.944 4.120 0.000 0.000 0.256 178 V C 2.037 178.141 176.094 0.017 0.000 1.082 178 V CA 1.599 63.872 62.300 -0.046 0.000 1.101 178 V CB -1.245 30.468 31.823 -0.182 0.000 0.693 178 V HN 0.582 nan 8.190 nan 0.000 0.479 179 S N -0.584 115.116 115.700 -0.001 0.000 2.607 179 S HA 0.014 4.484 4.470 0.000 0.000 0.224 179 S C 0.698 175.479 174.600 0.301 0.000 0.969 179 S CA -0.046 58.230 58.200 0.127 0.000 0.927 179 S CB -0.648 62.571 63.200 0.032 0.000 0.772 179 S HN 0.704 nan 8.310 nan 0.000 0.533 180 E N 2.156 122.470 120.200 0.189 0.000 2.366 180 E HA 0.187 4.537 4.350 0.000 0.000 0.266 180 E C -0.318 176.359 176.600 0.128 0.000 1.015 180 E CA 0.176 56.656 56.400 0.132 0.000 0.906 180 E CB 0.608 30.355 29.700 0.077 0.000 0.979 180 E HN 0.476 nan 8.360 nan 0.000 0.443 181 R N 2.410 122.937 120.500 0.045 0.000 2.428 181 R HA 0.402 4.742 4.340 0.000 0.000 0.294 181 R C 0.228 176.482 176.300 -0.077 0.000 1.000 181 R CA -0.581 55.462 56.100 -0.094 0.000 0.960 181 R CB 0.951 31.156 30.300 -0.159 0.000 1.076 181 R HN 0.302 nan 8.270 nan 0.000 0.475 182 L N 1.756 122.908 121.223 -0.118 0.000 2.468 182 L HA 0.285 4.625 4.340 0.000 0.000 0.254 182 L C 0.363 177.165 176.870 -0.114 0.000 1.171 182 L CA -0.550 54.243 54.840 -0.077 0.000 0.809 182 L CB 0.443 42.460 42.059 -0.070 0.000 1.155 182 L HN 0.358 nan 8.230 nan 0.000 0.473 183 Q N 1.110 120.847 119.800 -0.105 0.000 2.456 183 Q HA 0.540 4.880 4.340 0.000 0.000 0.283 183 Q C -1.220 174.592 176.000 -0.314 0.000 1.084 183 Q CA -0.526 55.133 55.803 -0.239 0.000 0.801 183 Q CB 2.989 31.566 28.738 -0.268 0.000 1.434 183 Q HN 0.559 nan 8.270 nan 0.000 0.419 184 M N 1.641 120.935 119.600 -0.510 0.000 2.393 184 M HA 0.661 5.141 4.480 0.000 0.000 0.316 184 M C -1.775 174.155 176.300 -0.616 0.000 1.087 184 M CA -0.407 54.671 55.300 -0.370 0.000 0.937 184 M CB 1.151 33.625 32.600 -0.211 0.000 1.668 184 M HN 0.556 nan 8.290 nan 0.000 0.438 185 F N 1.175 121.119 119.950 -0.010 0.000 2.588 185 F HA 0.398 4.925 4.527 -0.000 0.000 0.310 185 F C -0.121 175.675 175.800 -0.007 0.000 1.082 185 F CA -0.953 57.043 58.000 -0.007 0.000 0.929 185 F CB 1.291 40.287 39.000 -0.007 0.000 1.254 185 F HN 0.471 nan 8.300 nan 0.000 0.455 186 D N 1.485 121.994 120.400 0.182 0.000 2.571 186 D HA -0.083 4.557 4.640 0.000 0.000 0.231 186 D C -0.387 175.966 176.300 0.088 0.000 1.133 186 D CA 0.704 54.765 54.000 0.102 0.000 0.862 186 D CB 0.572 41.420 40.800 0.079 0.000 1.179 186 D HN 0.396 nan 8.370 nan 0.000 0.474 187 D N 2.555 122.985 120.400 0.051 0.000 2.336 187 D HA 0.112 4.752 4.640 0.000 0.000 0.249 187 D C -1.761 174.550 176.300 0.019 0.000 1.213 187 D CA -2.034 51.985 54.000 0.033 0.000 0.870 187 D CB 1.353 42.164 40.800 0.019 0.000 1.076 187 D HN 0.001 nan 8.370 nan 0.000 0.483 188 P HA -0.051 nan 4.420 nan 0.000 0.222 188 P C 0.154 177.455 177.300 0.002 0.000 1.147 188 P CA 0.837 63.940 63.100 0.005 0.000 0.790 188 P CB 0.197 31.894 31.700 -0.006 0.000 0.780 189 R N -0.449 120.052 120.500 0.001 0.000 3.311 189 R HA 0.383 4.723 4.340 0.000 0.000 0.332 189 R C -0.248 176.050 176.300 -0.003 0.000 1.317 189 R CA -0.256 55.843 56.100 -0.002 0.000 1.192 189 R CB -0.637 29.662 30.300 -0.003 0.000 1.454 189 R HN -0.017 nan 8.270 nan 0.000 0.605 190 N N 1.782 120.480 118.700 -0.002 0.000 4.460 190 N HA -0.065 4.675 4.740 0.000 0.000 0.170 190 N C -0.139 175.365 175.510 -0.009 0.000 1.275 190 N CA -0.303 52.742 53.050 -0.008 0.000 0.913 190 N CB 0.869 39.348 38.487 -0.013 0.000 1.679 190 N HN 0.254 nan 8.380 nan 0.000 0.864 191 K N 1.456 121.852 120.400 -0.008 0.000 2.522 191 K HA 0.172 4.492 4.320 0.000 0.000 0.194 191 K C 0.563 177.149 176.600 -0.022 0.000 1.026 191 K CA 0.094 56.379 56.287 -0.004 0.000 1.119 191 K CB 0.527 33.031 32.500 0.006 0.000 0.856 191 K HN 0.359 nan 8.250 nan 0.000 0.513 192 R N 0.715 121.188 120.500 -0.044 0.000 2.432 192 R HA 0.145 4.485 4.340 0.000 0.000 0.260 192 R C 0.342 176.583 176.300 -0.098 0.000 0.935 192 R CA -0.083 55.959 56.100 -0.097 0.000 1.080 192 R CB 1.174 31.407 30.300 -0.112 0.000 1.155 192 R HN 0.257 nan 8.270 nan 0.000 0.531 193 G N -0.033 108.736 108.800 -0.052 0.000 2.714 193 G HA2 0.546 4.506 3.960 0.000 0.000 0.292 193 G HA3 0.546 4.506 3.960 0.000 0.000 0.292 193 G C -0.930 173.963 174.900 -0.010 0.000 1.308 193 G CA -0.425 44.653 45.100 -0.037 0.000 0.964 193 G HN -0.003 nan 8.290 nan 0.000 0.484 194 V N -2.410 117.504 119.914 -0.000 0.000 3.102 194 V HA 0.761 4.881 4.120 0.000 0.000 0.312 194 V C -0.640 175.478 176.094 0.039 0.000 1.135 194 V CA -1.242 61.074 62.300 0.026 0.000 1.022 194 V CB 1.866 33.697 31.823 0.012 0.000 1.056 194 V HN 0.676 nan 8.190 nan 0.000 0.436 195 I N 2.886 123.506 120.570 0.083 0.000 2.378 195 I HA 0.429 4.599 4.170 0.000 0.000 0.291 195 I C -0.804 175.378 176.117 0.108 0.000 0.992 195 I CA -0.643 60.712 61.300 0.092 0.000 1.154 195 I CB 1.861 39.927 38.000 0.110 0.000 1.315 195 I HN 0.445 nan 8.210 nan 0.000 0.448 196 I N 6.032 126.637 120.570 0.058 0.000 2.256 196 I HA 0.181 4.351 4.170 0.000 0.000 0.294 196 I C 0.365 176.520 176.117 0.063 0.000 1.127 196 I CA -0.694 60.626 61.300 0.034 0.000 1.247 196 I CB -0.013 37.986 38.000 -0.001 0.000 1.460 196 I HN 0.468 nan 8.210 nan 0.000 0.511 197 K N 4.223 124.700 120.400 0.128 0.000 2.436 197 K HA 0.371 4.691 4.320 0.000 0.000 0.282 197 K C 1.128 177.775 176.600 0.078 0.000 1.044 197 K CA 1.115 57.491 56.287 0.148 0.000 1.028 197 K CB 0.156 32.847 32.500 0.318 0.000 0.919 197 K HN 0.826 nan 8.250 nan 0.000 0.474 198 G N 2.898 111.729 108.800 0.052 0.000 2.213 198 G HA2 -0.265 3.696 3.960 0.000 0.000 0.236 198 G HA3 -0.265 3.696 3.960 0.000 0.000 0.236 198 G C -0.341 174.570 174.900 0.017 0.000 0.991 198 G CA -0.021 45.099 45.100 0.032 0.000 0.629 198 G HN 0.565 nan 8.290 nan 0.000 0.517 199 L N 1.865 123.095 121.223 0.012 0.000 2.534 199 L HA 0.596 4.936 4.340 0.000 0.000 0.271 199 L C 0.574 177.438 176.870 -0.010 0.000 1.178 199 L CA -0.232 54.607 54.840 -0.002 0.000 0.907 199 L CB 0.793 42.846 42.059 -0.010 0.000 1.164 199 L HN 0.327 nan 8.230 nan 0.000 0.482 200 E N 4.369 124.560 120.200 -0.015 0.000 2.223 200 E HA 0.194 4.544 4.350 0.000 0.000 0.282 200 E C -1.036 175.537 176.600 -0.044 0.000 1.046 200 E CA 0.181 56.568 56.400 -0.023 0.000 0.857 200 E CB 0.478 30.168 29.700 -0.017 0.000 1.055 200 E HN 0.598 nan 8.360 nan 0.000 0.409 201 E N 4.723 124.897 120.200 -0.044 0.000 2.145 201 E HA 0.312 4.662 4.350 0.000 0.000 0.262 201 E C -0.474 176.092 176.600 -0.056 0.000 0.883 201 E CA -0.423 55.940 56.400 -0.061 0.000 0.748 201 E CB 1.228 30.897 29.700 -0.052 0.000 1.140 201 E HN 0.529 nan 8.360 nan 0.000 0.417 202 I N 2.606 123.138 120.570 -0.062 0.000 2.331 202 I HA 0.151 4.321 4.170 0.000 0.000 0.292 202 I C 0.279 176.355 176.117 -0.068 0.000 0.998 202 I CA -0.494 60.777 61.300 -0.049 0.000 1.267 202 I CB 1.468 39.448 38.000 -0.033 0.000 1.386 202 I HN 0.347 nan 8.210 nan 0.000 0.476 203 T N 6.109 120.598 114.554 -0.109 0.000 2.779 203 T HA 0.206 4.556 4.350 0.000 0.000 0.296 203 T C 0.099 174.624 174.700 -0.291 0.000 0.938 203 T CA -0.328 61.639 62.100 -0.222 0.000 1.119 203 T CB 0.683 69.350 68.868 -0.335 0.000 0.891 203 T HN 0.236 nan 8.240 nan 0.000 0.526 204 V N 5.093 124.930 119.914 -0.129 0.000 2.333 204 V HA 0.185 4.305 4.120 0.000 0.000 0.274 204 V C 0.658 176.771 176.094 0.031 0.000 1.028 204 V CA -0.505 61.808 62.300 0.021 0.000 0.851 204 V CB 0.488 32.473 31.823 0.269 0.000 1.000 204 V HN 0.934 nan 8.190 nan 0.000 0.456 205 H N 3.074 122.180 119.070 0.061 0.000 2.436 205 H HA 0.087 4.643 4.556 0.000 0.000 0.294 205 H C 0.814 176.088 175.328 -0.090 0.000 1.048 205 H CA 1.241 57.292 56.048 0.005 0.000 1.353 205 H CB 0.256 30.000 29.762 -0.031 0.000 1.414 205 H HN 0.851 nan 8.280 nan 0.000 0.536 206 N N -1.591 116.978 118.700 -0.218 0.000 3.046 206 N HA 0.023 4.763 4.740 0.000 0.000 0.243 206 N C 0.159 175.143 175.510 -0.876 0.000 1.452 206 N CA -0.863 51.804 53.050 -0.638 0.000 0.882 206 N CB 1.081 39.432 38.487 -0.227 0.000 1.425 206 N HN 0.008 nan 8.380 nan 0.000 0.517 207 K N -0.989 118.872 120.400 -0.898 0.000 2.281 207 K HA -0.137 4.183 4.320 0.000 0.000 0.203 207 K C -0.312 176.354 176.600 0.109 0.000 1.046 207 K CA 1.491 57.601 56.287 -0.294 0.000 0.938 207 K CB -0.259 32.282 32.500 0.069 0.000 0.737 207 K HN 0.495 nan 8.250 nan 0.000 0.458 208 D N 1.376 121.792 120.400 0.026 0.000 2.349 208 D HA -0.027 4.613 4.640 0.000 0.000 0.224 208 D C 0.790 177.135 176.300 0.075 0.000 1.029 208 D CA 0.583 54.655 54.000 0.119 0.000 0.879 208 D CB 0.357 41.197 40.800 0.068 0.000 0.906 208 D HN 0.495 nan 8.370 nan 0.000 0.528 209 E N -0.340 119.870 120.200 0.016 0.000 2.452 209 E HA 0.018 4.368 4.350 0.000 0.000 0.197 209 E C 1.962 178.556 176.600 -0.009 0.000 1.022 209 E CA -0.072 56.340 56.400 0.021 0.000 0.890 209 E CB 0.891 30.616 29.700 0.043 0.000 0.918 209 E HN 0.023 nan 8.360 nan 0.000 0.496 210 V N 0.798 120.686 119.914 -0.043 0.000 2.307 210 V HA -0.271 3.849 4.120 0.000 0.000 0.245 210 V C 1.983 177.881 176.094 -0.328 0.000 1.045 210 V CA 1.788 63.998 62.300 -0.151 0.000 1.024 210 V CB -0.451 31.246 31.823 -0.211 0.000 0.651 210 V HN 0.333 nan 8.190 nan 0.000 0.449 211 Y N 0.613 120.547 120.300 -0.610 0.000 2.163 211 Y HA -0.305 4.245 4.550 -0.000 0.000 0.288 211 Y C 2.784 178.515 175.900 -0.281 0.000 1.136 211 Y CA 2.318 60.033 58.100 -0.642 0.000 1.147 211 Y CB -0.149 37.866 38.460 -0.741 0.000 0.987 211 Y HN 0.287 nan 8.280 nan 0.000 0.509 212 Q N 0.404 120.137 119.800 -0.112 0.000 2.152 212 Q HA -0.225 4.115 4.340 0.000 0.000 0.206 212 Q C 2.049 177.958 176.000 -0.152 0.000 0.985 212 Q CA 2.587 58.325 55.803 -0.108 0.000 0.863 212 Q CB -0.373 28.360 28.738 -0.008 0.000 0.904 212 Q HN 0.679 nan 8.270 nan 0.000 0.422 213 I N 0.149 120.644 120.570 -0.126 0.000 2.179 213 I HA -0.308 3.862 4.170 0.000 0.000 0.242 213 I C 2.113 178.165 176.117 -0.108 0.000 1.088 213 I CA 1.026 62.276 61.300 -0.083 0.000 1.357 213 I CB -0.273 37.710 38.000 -0.028 0.000 1.051 213 I HN 0.292 nan 8.210 nan 0.000 0.409 214 L N 0.167 121.271 121.223 -0.198 0.000 2.093 214 L HA -0.206 4.134 4.340 0.000 0.000 0.208 214 L C 2.575 179.281 176.870 -0.274 0.000 1.085 214 L CA 1.378 56.088 54.840 -0.216 0.000 0.755 214 L CB -0.658 41.210 42.059 -0.317 0.000 0.904 214 L HN 0.305 nan 8.230 nan 0.000 0.435 215 E N 0.732 120.675 120.200 -0.428 0.000 2.077 215 E HA -0.242 4.109 4.350 0.000 0.000 0.193 215 E C 2.150 178.646 176.600 -0.172 0.000 0.989 215 E CA 1.284 57.472 56.400 -0.353 0.000 0.800 215 E CB 0.177 29.631 29.700 -0.409 0.000 0.746 215 E HN 0.378 nan 8.360 nan 0.000 0.452 216 K N -0.539 119.781 120.400 -0.133 0.000 2.097 216 K HA -0.055 4.265 4.320 0.000 0.000 0.205 216 K C 2.104 178.671 176.600 -0.055 0.000 1.050 216 K CA 0.977 57.219 56.287 -0.076 0.000 0.938 216 K CB -0.209 32.258 32.500 -0.055 0.000 0.718 216 K HN 0.189 nan 8.250 nan 0.000 0.442 217 G N 1.191 109.964 108.800 -0.045 0.000 2.421 217 G HA2 -0.296 3.664 3.960 0.000 0.000 0.216 217 G HA3 -0.296 3.664 3.960 0.000 0.000 0.216 217 G C 1.629 176.523 174.900 -0.010 0.000 1.171 217 G CA 1.024 46.119 45.100 -0.007 0.000 0.775 217 G HN 0.353 nan 8.290 nan 0.000 0.543 218 A N 1.151 123.950 122.820 -0.035 0.000 1.917 218 A HA 0.161 4.481 4.320 0.000 0.000 0.219 218 A C 2.802 180.363 177.584 -0.037 0.000 1.182 218 A CA 2.508 54.525 52.037 -0.033 0.000 0.633 218 A CB -0.779 18.185 19.000 -0.060 0.000 0.819 218 A HN 0.867 nan 8.150 nan 0.000 0.448 219 A N -0.754 122.036 122.820 -0.050 0.000 1.930 219 A HA -0.097 4.223 4.320 0.000 0.000 0.217 219 A C 2.119 179.667 177.584 -0.059 0.000 1.175 219 A CA 1.684 53.691 52.037 -0.050 0.000 0.627 219 A CB -0.342 18.629 19.000 -0.049 0.000 0.815 219 A HN 0.525 nan 8.150 nan 0.000 0.443 220 K N -0.841 119.527 120.400 -0.054 0.000 2.097 220 K HA -0.078 4.242 4.320 0.000 0.000 0.205 220 K C 2.351 178.888 176.600 -0.105 0.000 1.050 220 K CA 1.108 57.352 56.287 -0.071 0.000 0.938 220 K CB -0.122 32.352 32.500 -0.044 0.000 0.718 220 K HN 0.436 nan 8.250 nan 0.000 0.442 221 R N 0.513 120.977 120.500 -0.059 0.000 2.075 221 R HA -0.108 4.232 4.340 0.000 0.000 0.232 221 R C 1.856 178.093 176.300 -0.106 0.000 1.126 221 R CA 1.721 57.791 56.100 -0.049 0.000 0.963 221 R CB -0.184 30.148 30.300 0.053 0.000 0.858 221 R HN 0.090 nan 8.270 nan 0.000 0.435 222 T N 0.161 114.669 114.554 -0.077 0.000 2.720 222 T HA -0.130 4.220 4.350 0.000 0.000 0.268 222 T C 1.677 176.296 174.700 -0.134 0.000 1.037 222 T CA 2.006 64.058 62.100 -0.081 0.000 1.144 222 T CB -0.353 68.483 68.868 -0.053 0.000 0.864 222 T HN 0.400 nan 8.240 nan 0.000 0.444 223 T N 2.130 116.592 114.554 -0.153 0.000 2.684 223 T HA -0.080 4.270 4.350 0.000 0.000 0.267 223 T C 2.408 176.921 174.700 -0.313 0.000 1.036 223 T CA 1.253 63.239 62.100 -0.190 0.000 1.148 223 T CB -0.680 68.092 68.868 -0.159 0.000 0.863 223 T HN 0.442 nan 8.240 nan 0.000 0.436 224 A N 1.629 124.173 122.820 -0.460 0.000 1.917 224 A HA 0.035 4.355 4.320 0.000 0.000 0.219 224 A C 2.625 179.692 177.584 -0.861 0.000 1.182 224 A CA 1.986 53.511 52.037 -0.853 0.000 0.633 224 A CB -1.142 17.052 19.000 -1.343 0.000 0.819 224 A HN 0.542 nan 8.150 nan 0.000 0.448 225 A N -1.833 120.659 122.820 -0.548 0.000 2.125 225 A HA -0.027 4.293 4.320 0.000 0.000 0.219 225 A C 2.129 179.600 177.584 -0.188 0.000 1.156 225 A CA 2.011 53.902 52.037 -0.242 0.000 0.671 225 A CB -0.850 18.125 19.000 -0.041 0.000 0.794 225 A HN 0.403 nan 8.150 nan 0.000 0.459 226 T N -0.748 113.676 114.554 -0.216 0.000 3.067 226 T HA 0.119 4.469 4.350 0.000 0.000 0.257 226 T C 1.274 175.877 174.700 -0.163 0.000 1.105 226 T CA 0.657 62.666 62.100 -0.151 0.000 1.104 226 T CB -0.096 68.689 68.868 -0.139 0.000 0.925 226 T HN 0.211 nan 8.240 nan 0.000 0.498 227 L N -0.390 120.686 121.223 -0.246 0.000 2.537 227 L HA 0.529 4.869 4.340 0.000 0.000 0.224 227 L C 0.352 177.099 176.870 -0.204 0.000 1.065 227 L CA 0.899 55.601 54.840 -0.229 0.000 0.860 227 L CB 0.052 41.922 42.059 -0.314 0.000 1.086 227 L HN 0.217 nan 8.230 nan 0.000 0.482 228 M N -0.454 118.991 119.600 -0.259 0.000 2.393 228 M HA 0.270 4.751 4.480 0.000 0.000 0.299 228 M C -0.564 175.689 176.300 -0.078 0.000 1.103 228 M CA -0.613 54.558 55.300 -0.215 0.000 0.910 228 M CB 2.291 34.566 32.600 -0.542 0.000 1.659 228 M HN -0.134 nan 8.290 nan 0.000 0.445 229 N N 1.899 120.638 118.700 0.066 0.000 2.454 229 N HA 0.310 5.050 4.740 0.000 0.000 0.260 229 N C 0.264 175.881 175.510 0.178 0.000 1.218 229 N CA 1.272 54.388 53.050 0.110 0.000 0.904 229 N CB 0.648 39.210 38.487 0.125 0.000 1.065 229 N HN 0.843 nan 8.380 nan 0.000 0.462 230 A N 2.886 125.774 122.820 0.113 0.000 2.704 230 A HA -0.275 4.045 4.320 0.000 0.000 0.299 230 A C 0.940 178.614 177.584 0.150 0.000 1.507 230 A CA 1.317 53.419 52.037 0.108 0.000 0.776 230 A CB -2.619 16.435 19.000 0.091 0.000 1.027 230 A HN 0.908 nan 8.150 nan 0.000 0.475 231 Y N 1.289 121.572 120.300 -0.028 0.000 2.145 231 Y HA -0.219 4.331 4.550 0.000 0.000 0.286 231 Y C 2.524 178.421 175.900 -0.006 0.000 1.145 231 Y CA 2.950 60.966 58.100 -0.139 0.000 1.148 231 Y CB -0.245 38.001 38.460 -0.357 0.000 0.981 231 Y HN 0.840 nan 8.280 nan 0.000 0.507 232 S N -1.001 114.687 115.700 -0.020 0.000 2.428 232 S HA -0.155 4.315 4.470 0.000 0.000 0.230 232 S C 2.025 176.561 174.600 -0.106 0.000 1.014 232 S CA 0.965 59.123 58.200 -0.071 0.000 0.957 232 S CB -0.906 62.319 63.200 0.042 0.000 0.784 232 S HN 0.578 nan 8.310 nan 0.000 0.499 233 S N 1.705 117.363 115.700 -0.070 0.000 2.458 233 S HA 0.176 4.646 4.470 0.000 0.000 0.223 233 S C 1.840 176.364 174.600 -0.126 0.000 1.019 233 S CA -0.246 57.904 58.200 -0.083 0.000 0.937 233 S CB -0.294 62.877 63.200 -0.049 0.000 0.788 233 S HN 0.517 nan 8.310 nan 0.000 0.511 234 R N 1.880 122.320 120.500 -0.099 0.000 2.254 234 R HA 0.215 4.555 4.340 0.000 0.000 0.195 234 R C 0.577 176.738 176.300 -0.231 0.000 0.957 234 R CA 0.541 56.559 56.100 -0.137 0.000 1.024 234 R CB 0.122 30.401 30.300 -0.035 0.000 0.952 234 R HN 0.573 nan 8.270 nan 0.000 0.484 235 S N 0.756 116.309 115.700 -0.245 0.000 2.580 235 S HA 0.162 4.632 4.470 0.000 0.000 0.274 235 S C -0.205 174.230 174.600 -0.275 0.000 1.329 235 S CA -0.665 57.375 58.200 -0.267 0.000 1.036 235 S CB 0.913 63.775 63.200 -0.563 0.000 0.919 235 S HN 0.138 nan 8.310 nan 0.000 0.515 236 H N 0.971 120.036 119.070 -0.008 0.000 2.463 236 H HA 0.530 5.087 4.556 0.000 0.000 0.332 236 H C -0.452 174.908 175.328 0.053 0.000 1.127 236 H CA -0.375 55.692 56.048 0.032 0.000 1.238 236 H CB 1.716 31.514 29.762 0.061 0.000 1.478 236 H HN 0.659 nan 8.280 nan 0.000 0.499 237 S N 2.156 117.968 115.700 0.187 0.000 2.478 237 S HA 0.377 4.847 4.470 0.000 0.000 0.312 237 S C -0.715 173.977 174.600 0.152 0.000 1.094 237 S CA -0.693 57.599 58.200 0.154 0.000 1.081 237 S CB 0.410 63.684 63.200 0.124 0.000 1.007 237 S HN 0.354 nan 8.310 nan 0.000 0.475 238 V N 6.388 126.383 119.914 0.135 0.000 2.305 238 V HA 0.423 4.543 4.120 0.000 0.000 0.275 238 V C -0.705 175.449 176.094 0.101 0.000 1.020 238 V CA -0.662 61.697 62.300 0.099 0.000 0.811 238 V CB 0.428 32.283 31.823 0.054 0.000 1.031 238 V HN 0.860 nan 8.190 nan 0.000 0.439 239 F N 3.535 123.490 119.950 0.008 0.000 2.411 239 F HA 0.606 5.133 4.527 -0.000 0.000 0.355 239 F C 0.604 176.400 175.800 -0.007 0.000 1.117 239 F CA 0.308 58.310 58.000 0.004 0.000 1.139 239 F CB 1.297 40.299 39.000 0.003 0.000 1.120 239 F HN 0.385 nan 8.300 nan 0.000 0.493 240 S N 4.636 120.182 115.700 -0.258 0.000 2.478 240 S HA 0.675 5.145 4.470 0.000 0.000 0.312 240 S C -1.118 173.415 174.600 -0.113 0.000 1.094 240 S CA -0.683 57.462 58.200 -0.093 0.000 1.081 240 S CB 1.627 64.766 63.200 -0.102 0.000 1.007 240 S HN 0.397 nan 8.310 nan 0.000 0.475 241 V N 3.408 123.358 119.914 0.060 0.000 2.409 241 V HA 0.541 4.661 4.120 0.000 0.000 0.291 241 V C -0.125 175.994 176.094 0.042 0.000 1.020 241 V CA -0.610 61.736 62.300 0.077 0.000 0.848 241 V CB 1.736 33.663 31.823 0.173 0.000 0.990 241 V HN 0.851 nan 8.190 nan 0.000 0.430 242 T N 6.236 120.813 114.554 0.037 0.000 2.807 242 T HA 0.694 5.044 4.350 0.000 0.000 0.279 242 T C -0.350 174.409 174.700 0.099 0.000 0.993 242 T CA -0.180 61.953 62.100 0.056 0.000 0.970 242 T CB 1.133 70.050 68.868 0.082 0.000 0.950 242 T HN 0.429 nan 8.240 nan 0.000 0.441 243 I N 3.319 123.933 120.570 0.074 0.000 2.389 243 I HA 0.328 4.498 4.170 0.000 0.000 0.288 243 I C 0.075 176.252 176.117 0.100 0.000 0.999 243 I CA -0.828 60.535 61.300 0.104 0.000 1.129 243 I CB 1.224 39.243 38.000 0.031 0.000 1.288 243 I HN 0.523 nan 8.210 nan 0.000 0.444 244 H N 7.326 126.424 119.070 0.046 0.000 2.488 244 H HA 0.535 5.092 4.556 0.000 0.000 0.322 244 H C -0.822 174.555 175.328 0.083 0.000 1.078 244 H CA -0.628 55.443 56.048 0.038 0.000 1.260 244 H CB 1.915 31.690 29.762 0.021 0.000 1.425 244 H HN 0.391 nan 8.280 nan 0.000 0.471 245 M N 3.779 123.455 119.600 0.127 0.000 2.190 245 M HA 0.275 4.755 4.480 0.000 0.000 0.312 245 M C -0.599 175.753 176.300 0.088 0.000 0.990 245 M CA -0.611 54.767 55.300 0.129 0.000 0.927 245 M CB 2.145 34.783 32.600 0.064 0.000 1.571 245 M HN 0.288 nan 8.290 nan 0.000 0.427 246 K N 2.359 122.821 120.400 0.102 0.000 2.138 246 K HA 0.593 4.913 4.320 0.000 0.000 0.263 246 K C -0.919 175.715 176.600 0.055 0.000 0.965 246 K CA -0.684 55.645 56.287 0.069 0.000 0.868 246 K CB 2.208 34.749 32.500 0.068 0.000 1.083 246 K HN 0.570 nan 8.250 nan 0.000 0.443 247 E N 0.718 120.940 120.200 0.036 0.000 2.277 247 E HA 0.251 4.601 4.350 0.000 0.000 0.266 247 E C -1.128 175.486 176.600 0.023 0.000 0.901 247 E CA -0.620 55.797 56.400 0.029 0.000 0.782 247 E CB 1.927 31.638 29.700 0.018 0.000 1.228 247 E HN 0.629 nan 8.360 nan 0.000 0.424 248 T N -0.842 113.725 114.554 0.022 0.000 2.888 248 T HA 0.495 4.845 4.350 0.000 0.000 0.284 248 T C 0.190 174.897 174.700 0.013 0.000 1.017 248 T CA -0.777 61.333 62.100 0.017 0.000 1.022 248 T CB 1.609 70.487 68.868 0.017 0.000 1.013 248 T HN 0.245 nan 8.240 nan 0.000 0.465 249 T N 1.919 116.479 114.554 0.010 0.000 2.788 249 T HA 0.280 4.630 4.350 0.000 0.000 0.287 249 T C 1.545 176.250 174.700 0.009 0.000 1.007 249 T CA -0.626 61.479 62.100 0.008 0.000 1.005 249 T CB 0.496 69.368 68.868 0.006 0.000 1.012 249 T HN 0.700 nan 8.240 nan 0.000 0.530 250 I N 0.915 121.490 120.570 0.008 0.000 2.567 250 I HA -0.166 4.004 4.170 0.000 0.000 0.257 250 I C 1.192 177.313 176.117 0.007 0.000 1.184 250 I CA 1.419 62.723 61.300 0.007 0.000 1.451 250 I CB 0.033 38.037 38.000 0.007 0.000 1.089 250 I HN 0.647 nan 8.210 nan 0.000 0.441 251 D N -0.290 120.114 120.400 0.006 0.000 2.358 251 D HA 0.161 4.801 4.640 0.000 0.000 0.224 251 D C 1.299 177.602 176.300 0.006 0.000 1.123 251 D CA 0.459 54.463 54.000 0.006 0.000 0.833 251 D CB -0.022 40.781 40.800 0.005 0.000 0.946 251 D HN 0.311 nan 8.370 nan 0.000 0.505 252 G N -0.117 108.687 108.800 0.007 0.000 2.162 252 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 252 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 252 G C -0.014 174.892 174.900 0.008 0.000 0.976 252 G CA -0.106 44.999 45.100 0.008 0.000 0.655 252 G HN 0.354 nan 8.290 nan 0.000 0.533 253 E N 1.008 121.212 120.200 0.007 0.000 2.366 253 E HA 0.307 4.657 4.350 0.000 0.000 0.266 253 E C 0.344 176.949 176.600 0.009 0.000 1.051 253 E CA -0.104 56.301 56.400 0.007 0.000 0.884 253 E CB 0.699 30.403 29.700 0.005 0.000 1.006 253 E HN 0.450 nan 8.360 nan 0.000 0.417 254 E N 1.882 122.088 120.200 0.010 0.000 2.200 254 E HA 0.246 4.596 4.350 0.000 0.000 0.283 254 E C -0.434 176.173 176.600 0.011 0.000 1.015 254 E CA -0.573 55.835 56.400 0.014 0.000 0.819 254 E CB 1.366 31.077 29.700 0.018 0.000 1.081 254 E HN 0.256 nan 8.360 nan 0.000 0.397 255 L N 3.763 124.993 121.223 0.011 0.000 2.295 255 L HA 0.240 4.580 4.340 0.000 0.000 0.281 255 L C -1.044 175.829 176.870 0.004 0.000 1.018 255 L CA -0.701 54.141 54.840 0.003 0.000 0.841 255 L CB 1.177 43.236 42.059 -0.001 0.000 1.218 255 L HN 0.201 nan 8.230 nan 0.000 0.424 256 V N 4.872 124.785 119.914 -0.002 0.000 2.370 256 V HA 0.399 4.519 4.120 0.000 0.000 0.279 256 V C -0.089 175.975 176.094 -0.050 0.000 1.029 256 V CA -0.727 61.570 62.300 -0.004 0.000 0.870 256 V CB 1.248 33.080 31.823 0.015 0.000 0.984 256 V HN 0.713 nan 8.190 nan 0.000 0.451 257 K N 5.249 125.612 120.400 -0.062 0.000 2.221 257 K HA 0.791 5.111 4.320 0.000 0.000 0.258 257 K C -1.332 175.169 176.600 -0.164 0.000 0.944 257 K CA -0.712 55.505 56.287 -0.117 0.000 0.823 257 K CB 2.265 34.697 32.500 -0.112 0.000 1.113 257 K HN 0.549 nan 8.250 nan 0.000 0.431 258 I N 2.281 122.713 120.570 -0.229 0.000 2.389 258 I HA 0.341 4.511 4.170 0.000 0.000 0.288 258 I C 0.046 176.042 176.117 -0.201 0.000 0.999 258 I CA -0.847 60.270 61.300 -0.306 0.000 1.129 258 I CB 2.043 39.788 38.000 -0.425 0.000 1.288 258 I HN 0.881 nan 8.210 nan 0.000 0.444 259 G N 4.843 113.561 108.800 -0.137 0.000 2.400 259 G HA2 0.627 4.587 3.960 0.000 0.000 0.333 259 G HA3 0.627 4.587 3.960 0.000 0.000 0.333 259 G C -1.247 173.627 174.900 -0.044 0.000 1.143 259 G CA -0.525 44.529 45.100 -0.076 0.000 0.914 259 G HN 0.561 nan 8.290 nan 0.000 0.480 260 K N 1.113 121.502 120.400 -0.018 0.000 2.482 260 K HA 0.534 4.854 4.320 0.000 0.000 0.251 260 K C -1.910 174.698 176.600 0.012 0.000 0.936 260 K CA -0.823 55.463 56.287 -0.002 0.000 0.791 260 K CB 2.104 34.596 32.500 -0.013 0.000 1.213 260 K HN 0.329 nan 8.250 nan 0.000 0.428 261 L N 4.001 125.239 121.223 0.024 0.000 2.325 261 L HA 0.461 4.801 4.340 0.000 0.000 0.281 261 L C -1.513 175.378 176.870 0.035 0.000 1.004 261 L CA -0.263 54.593 54.840 0.027 0.000 0.823 261 L CB 1.226 43.313 42.059 0.047 0.000 1.236 261 L HN 0.627 nan 8.230 nan 0.000 0.415 262 N N 5.770 124.463 118.700 -0.011 0.000 2.426 262 N HA 0.507 5.247 4.740 0.000 0.000 0.257 262 N C -1.178 174.297 175.510 -0.059 0.000 1.002 262 N CA -0.350 52.683 53.050 -0.027 0.000 0.942 262 N CB 1.066 39.501 38.487 -0.087 0.000 1.112 262 N HN 0.486 nan 8.380 nan 0.000 0.499 263 L N 2.750 123.995 121.223 0.036 0.000 2.255 263 L HA 0.463 4.803 4.340 0.000 0.000 0.289 263 L C -0.697 176.187 176.870 0.022 0.000 1.046 263 L CA -0.873 53.976 54.840 0.015 0.000 0.816 263 L CB 0.744 42.837 42.059 0.057 0.000 1.197 263 L HN 0.235 nan 8.230 nan 0.000 0.427 264 V N 1.897 121.780 119.914 -0.052 0.000 2.378 264 V HA 0.231 4.351 4.120 0.000 0.000 0.288 264 V C -0.499 175.666 176.094 0.119 0.000 1.016 264 V CA -0.522 61.787 62.300 0.015 0.000 0.840 264 V CB 1.911 33.672 31.823 -0.104 0.000 0.994 264 V HN 0.589 nan 8.190 nan 0.000 0.431 265 D N 5.319 125.800 120.400 0.134 0.000 2.467 265 D HA 0.387 5.027 4.640 0.000 0.000 0.220 265 D C -0.043 176.346 176.300 0.150 0.000 1.103 265 D CA -0.148 53.927 54.000 0.124 0.000 0.886 265 D CB 0.602 41.451 40.800 0.082 0.000 1.025 265 D HN 0.384 nan 8.370 nan 0.000 0.514 266 L N 1.753 123.089 121.223 0.189 0.000 2.472 266 L HA 0.395 4.735 4.340 0.000 0.000 0.260 266 L C 1.241 178.100 176.870 -0.019 0.000 1.209 266 L CA -0.924 54.069 54.840 0.256 0.000 0.817 266 L CB 0.449 42.664 42.059 0.261 0.000 1.106 266 L HN 0.375 nan 8.230 nan 0.000 0.479 267 A N 1.068 123.712 122.820 -0.293 0.000 2.555 267 A HA 0.318 4.638 4.320 0.000 0.000 0.233 267 A C 0.724 178.138 177.584 -0.283 0.000 1.060 267 A CA 0.182 51.972 52.037 -0.412 0.000 0.759 267 A CB -0.304 18.288 19.000 -0.681 0.000 0.995 267 A HN 0.827 nan 8.150 nan 0.000 0.506 268 G N 0.446 109.101 108.800 -0.242 0.000 2.321 268 G HA2 0.314 4.274 3.960 0.000 0.000 0.237 268 G HA3 0.314 4.274 3.960 0.000 0.000 0.237 268 G C 1.024 175.746 174.900 -0.296 0.000 1.282 268 G CA 0.364 45.317 45.100 -0.245 0.000 0.886 268 G HN 1.570 nan 8.290 nan 0.000 0.528 269 S N 0.716 116.171 115.700 -0.407 0.000 2.593 269 S HA 0.020 4.490 4.470 0.000 0.000 0.217 269 S C 0.912 175.386 174.600 -0.211 0.000 0.966 269 S CA 0.176 58.121 58.200 -0.426 0.000 0.914 269 S CB -0.151 62.583 63.200 -0.777 0.000 0.776 269 S HN 0.786 nan 8.310 nan 0.000 0.523 270 E N 1.849 121.953 120.200 -0.160 0.000 2.437 270 E HA 0.171 4.521 4.350 0.000 0.000 0.263 270 E C -0.703 175.860 176.600 -0.063 0.000 1.030 270 E CA 0.003 56.348 56.400 -0.091 0.000 0.934 270 E CB 0.171 29.828 29.700 -0.073 0.000 0.943 270 E HN 0.344 nan 8.360 nan 0.000 0.444 290 Q N 0.840 120.659 119.800 0.032 0.000 2.050 290 Q HA 0.027 4.367 4.340 0.000 0.000 0.202 290 Q C 1.106 177.130 176.000 0.039 0.000 0.980 290 Q CA 2.229 58.048 55.803 0.028 0.000 0.840 290 Q CB -0.071 28.673 28.738 0.010 0.000 0.898 290 Q HN 0.564 nan 8.270 nan 0.000 0.424 291 S N -0.057 115.678 115.700 0.059 0.000 2.382 291 S HA -0.116 4.354 4.470 0.000 0.000 0.228 291 S C 1.622 176.218 174.600 -0.007 0.000 1.027 291 S CA 1.092 59.279 58.200 -0.022 0.000 0.991 291 S CB -0.389 62.709 63.200 -0.170 0.000 0.823 291 S HN 0.412 nan 8.310 nan 0.000 0.469 292 L N 1.228 122.550 121.223 0.166 0.000 2.027 292 L HA 0.014 4.354 4.340 0.000 0.000 0.206 292 L C 1.829 178.767 176.870 0.113 0.000 1.074 292 L CA 1.427 56.376 54.840 0.182 0.000 0.745 292 L CB -0.661 41.519 42.059 0.201 0.000 0.898 292 L HN 0.169 nan 8.230 nan 0.000 0.433 293 L N -0.733 120.539 121.223 0.081 0.000 1.990 293 L HA -0.255 4.085 4.340 0.000 0.000 0.213 293 L C 2.476 179.372 176.870 0.043 0.000 1.072 293 L CA 2.474 57.352 54.840 0.064 0.000 0.755 293 L CB -1.562 40.521 42.059 0.040 0.000 0.889 293 L HN 0.267 nan 8.230 nan 0.000 0.432 294 T N -0.470 114.096 114.554 0.020 0.000 2.746 294 T HA -0.205 4.145 4.350 0.000 0.000 0.267 294 T C 1.872 176.556 174.700 -0.027 0.000 1.039 294 T CA 1.406 63.500 62.100 -0.011 0.000 1.142 294 T CB -0.438 68.423 68.868 -0.012 0.000 0.866 294 T HN 0.163 nan 8.240 nan 0.000 0.444 295 L N 1.516 122.734 121.223 -0.008 0.000 2.043 295 L HA -0.056 4.285 4.340 0.000 0.000 0.212 295 L C 2.500 179.351 176.870 -0.031 0.000 1.075 295 L CA 2.227 57.052 54.840 -0.026 0.000 0.752 295 L CB -1.173 40.871 42.059 -0.026 0.000 0.891 295 L HN 0.297 nan 8.230 nan 0.000 0.432 296 G N -1.158 107.677 108.800 0.057 0.000 2.433 296 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 296 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 296 G C 1.714 176.568 174.900 -0.076 0.000 1.186 296 G CA 0.782 45.914 45.100 0.054 0.000 0.779 296 G HN 0.398 nan 8.290 nan 0.000 0.543 297 R N -0.402 120.066 120.500 -0.053 0.000 2.119 297 R HA -0.097 4.243 4.340 0.000 0.000 0.246 297 R C 2.624 178.830 176.300 -0.156 0.000 1.146 297 R CA 1.443 57.486 56.100 -0.095 0.000 0.962 297 R CB -0.616 29.637 30.300 -0.078 0.000 0.863 297 R HN 0.304 nan 8.270 nan 0.000 0.442 298 V N 0.812 120.621 119.914 -0.175 0.000 2.379 298 V HA -0.189 3.931 4.120 0.000 0.000 0.245 298 V C 2.144 178.111 176.094 -0.211 0.000 1.044 298 V CA 1.580 63.725 62.300 -0.257 0.000 1.036 298 V CB -0.261 31.403 31.823 -0.266 0.000 0.664 298 V HN 0.276 nan 8.190 nan 0.000 0.453 299 I N -0.214 120.247 120.570 -0.181 0.000 2.286 299 I HA -0.238 3.932 4.170 0.000 0.000 0.248 299 I C 2.471 178.474 176.117 -0.191 0.000 1.115 299 I CA 1.772 62.959 61.300 -0.189 0.000 1.392 299 I CB -0.448 37.394 38.000 -0.263 0.000 1.065 299 I HN 0.308 nan 8.210 nan 0.000 0.418 300 T N 0.440 114.877 114.554 -0.196 0.000 2.777 300 T HA -0.093 4.257 4.350 0.000 0.000 0.266 300 T C 2.018 176.634 174.700 -0.139 0.000 1.040 300 T CA 1.354 63.351 62.100 -0.170 0.000 1.141 300 T CB -0.206 68.572 68.868 -0.151 0.000 0.868 300 T HN 0.461 nan 8.240 nan 0.000 0.444 301 A N 1.102 123.831 122.820 -0.152 0.000 1.930 301 A HA 0.101 4.421 4.320 0.000 0.000 0.217 301 A C 2.243 179.752 177.584 -0.124 0.000 1.175 301 A CA 0.969 52.919 52.037 -0.143 0.000 0.627 301 A CB -0.752 18.129 19.000 -0.198 0.000 0.815 301 A HN 0.460 nan 8.150 nan 0.000 0.443 302 L N -0.612 120.533 121.223 -0.131 0.000 2.275 302 L HA -0.120 4.220 4.340 0.000 0.000 0.215 302 L C 2.276 179.104 176.870 -0.069 0.000 1.119 302 L CA 0.709 55.500 54.840 -0.083 0.000 0.790 302 L CB -0.199 41.826 42.059 -0.057 0.000 0.919 302 L HN 0.283 nan 8.230 nan 0.000 0.443 303 V N -0.353 119.507 119.914 -0.090 0.000 2.436 303 V HA -0.068 4.052 4.120 0.000 0.000 0.240 303 V C 2.208 178.257 176.094 -0.076 0.000 1.040 303 V CA 1.590 63.839 62.300 -0.086 0.000 1.052 303 V CB -0.390 31.364 31.823 -0.115 0.000 0.707 303 V HN 0.473 nan 8.190 nan 0.000 0.469 304 E N 0.530 120.682 120.200 -0.081 0.000 2.379 304 E HA 0.026 4.376 4.350 0.000 0.000 0.209 304 E C 1.064 177.633 176.600 -0.052 0.000 1.284 304 E CA -0.205 56.156 56.400 -0.065 0.000 1.333 304 E CB -1.277 28.383 29.700 -0.066 0.000 1.307 304 E HN 0.528 nan 8.360 nan 0.000 0.441 305 R N 0.454 120.925 120.500 -0.048 0.000 3.422 305 R HA -0.143 4.197 4.340 0.000 0.000 0.223 305 R C 0.213 176.495 176.300 -0.030 0.000 0.969 305 R CA 0.873 56.952 56.100 -0.035 0.000 0.651 305 R CB -2.322 27.964 30.300 -0.024 0.000 1.123 305 R HN 0.438 nan 8.270 nan 0.000 0.516 306 T N 1.828 116.358 114.554 -0.040 0.000 2.923 306 T HA -0.009 4.341 4.350 0.000 0.000 0.304 306 T C -0.479 174.214 174.700 -0.012 0.000 1.044 306 T CA -0.861 61.221 62.100 -0.029 0.000 1.141 306 T CB 0.806 69.647 68.868 -0.045 0.000 1.023 306 T HN 0.205 nan 8.240 nan 0.000 0.533 307 P HA -0.147 nan 4.420 nan 0.000 0.216 307 P C 0.301 177.651 177.300 0.083 0.000 1.153 307 P CA 1.412 64.538 63.100 0.045 0.000 0.858 307 P CB 0.017 31.746 31.700 0.050 0.000 0.789 308 H N 0.279 119.337 119.070 -0.021 0.000 2.623 308 H HA 0.426 4.982 4.556 0.000 0.000 0.299 308 H C -1.108 174.182 175.328 -0.064 0.000 1.052 308 H CA -0.811 55.224 56.048 -0.023 0.000 1.231 308 H CB 0.098 29.851 29.762 -0.016 0.000 1.389 308 H HN -0.308 nan 8.280 nan 0.000 0.469 309 V N 8.427 128.064 119.914 -0.462 0.000 2.383 309 V HA 0.237 4.357 4.120 0.000 0.000 0.275 309 V C -1.748 173.874 176.094 -0.787 0.000 1.036 309 V CA -1.594 60.348 62.300 -0.596 0.000 0.889 309 V CB 1.597 33.122 31.823 -0.496 0.000 0.985 309 V HN 0.836 nan 8.190 nan 0.000 0.459 310 P HA 0.130 nan 4.420 nan 0.000 0.254 310 P C 0.403 177.567 177.300 -0.227 0.000 1.631 310 P CA -0.035 62.799 63.100 -0.443 0.000 0.861 310 P CB -0.202 31.323 31.700 -0.292 0.000 1.663 311 Y N 0.491 120.738 120.300 -0.089 0.000 2.139 311 Y HA -0.223 4.327 4.550 -0.000 0.000 0.282 311 Y C 2.311 178.204 175.900 -0.012 0.000 1.179 311 Y CA 1.408 59.487 58.100 -0.035 0.000 1.161 311 Y CB -0.842 37.607 38.460 -0.017 0.000 0.970 311 Y HN 0.047 nan 8.280 nan 0.000 0.511 312 R N 0.146 120.746 120.500 0.166 0.000 2.237 312 R HA -0.150 4.190 4.340 0.000 0.000 0.219 312 R C 1.750 178.089 176.300 0.066 0.000 1.080 312 R CA 1.113 57.279 56.100 0.110 0.000 0.995 312 R CB -0.281 30.085 30.300 0.110 0.000 0.875 312 R HN 0.488 nan 8.270 nan 0.000 0.462 313 E N 0.487 120.717 120.200 0.050 0.000 2.418 313 E HA -0.064 4.286 4.350 0.000 0.000 0.197 313 E C 0.097 176.707 176.600 0.016 0.000 1.026 313 E CA 0.681 57.097 56.400 0.027 0.000 0.862 313 E CB 0.312 30.020 29.700 0.013 0.000 0.799 313 E HN 0.214 nan 8.360 nan 0.000 0.518 314 S N -1.611 114.100 115.700 0.018 0.000 2.588 314 S HA 0.306 4.776 4.470 0.000 0.000 0.275 314 S C 0.475 175.075 174.600 -0.001 0.000 1.130 314 S CA -1.054 57.147 58.200 0.003 0.000 0.855 314 S CB 1.797 64.993 63.200 -0.007 0.000 1.116 314 S HN -0.214 nan 8.310 nan 0.000 0.472 315 K N 0.267 120.656 120.400 -0.017 0.000 2.044 315 K HA -0.114 4.206 4.320 0.000 0.000 0.210 315 K C 1.834 178.422 176.600 -0.020 0.000 1.049 315 K CA 1.442 57.713 56.287 -0.026 0.000 0.927 315 K CB -0.919 31.561 32.500 -0.032 0.000 0.713 315 K HN 0.577 nan 8.250 nan 0.000 0.443 316 L N 1.574 122.770 121.223 -0.045 0.000 2.027 316 L HA -0.158 4.183 4.340 0.000 0.000 0.206 316 L C 2.395 179.282 176.870 0.028 0.000 1.074 316 L CA 2.358 57.165 54.840 -0.054 0.000 0.745 316 L CB -1.022 40.914 42.059 -0.206 0.000 0.898 316 L HN 0.381 nan 8.230 nan 0.000 0.433 317 T N -3.438 111.147 114.554 0.052 0.000 2.951 317 T HA -0.130 4.220 4.350 0.000 0.000 0.268 317 T C 2.014 176.814 174.700 0.166 0.000 1.073 317 T CA 0.972 63.160 62.100 0.146 0.000 1.134 317 T CB -0.456 68.497 68.868 0.141 0.000 0.884 317 T HN 0.345 nan 8.240 nan 0.000 0.479 318 R N 0.541 121.096 120.500 0.090 0.000 2.092 318 R HA 0.186 4.526 4.340 0.000 0.000 0.231 318 R C 2.447 178.749 176.300 0.003 0.000 1.119 318 R CA 1.362 57.487 56.100 0.042 0.000 0.970 318 R CB -0.522 29.792 30.300 0.023 0.000 0.864 318 R HN 0.410 nan 8.270 nan 0.000 0.440 319 I N 0.699 121.274 120.570 0.009 0.000 2.315 319 I HA -0.250 3.920 4.170 0.000 0.000 0.248 319 I C 1.729 177.846 176.117 -0.000 0.000 1.117 319 I CA 1.298 62.597 61.300 -0.002 0.000 1.404 319 I CB 0.006 38.006 38.000 0.001 0.000 1.071 319 I HN 0.148 nan 8.210 nan 0.000 0.419 320 L N -0.234 121.008 121.223 0.032 0.000 2.585 320 L HA 0.019 4.359 4.340 0.000 0.000 0.226 320 L C 2.362 179.237 176.870 0.008 0.000 1.113 320 L CA 0.125 54.991 54.840 0.043 0.000 0.876 320 L CB -0.454 41.682 42.059 0.129 0.000 1.072 320 L HN 0.268 nan 8.230 nan 0.000 0.468 321 Q N 1.837 121.585 119.800 -0.086 0.000 2.133 321 Q HA -0.328 4.012 4.340 0.000 0.000 0.208 321 Q C 1.603 177.420 176.000 -0.305 0.000 0.991 321 Q CA 2.685 58.234 55.803 -0.424 0.000 0.867 321 Q CB -0.178 28.147 28.738 -0.688 0.000 0.911 321 Q HN 0.645 nan 8.270 nan 0.000 0.417 322 D N -0.813 119.485 120.400 -0.171 0.000 2.363 322 D HA -0.081 4.559 4.640 0.000 0.000 0.220 322 D C 1.311 177.580 176.300 -0.052 0.000 0.994 322 D CA 0.974 54.907 54.000 -0.112 0.000 0.890 322 D CB 0.040 40.791 40.800 -0.082 0.000 0.906 322 D HN 0.294 nan 8.370 nan 0.000 0.530 323 S N -0.841 114.841 115.700 -0.030 0.000 2.578 323 S HA 0.278 4.748 4.470 0.000 0.000 0.231 323 S C 0.240 174.864 174.600 0.041 0.000 0.994 323 S CA -0.768 57.436 58.200 0.007 0.000 0.956 323 S CB -0.142 63.058 63.200 -0.000 0.000 0.870 323 S HN 0.168 nan 8.310 nan 0.000 0.494 324 L N -0.350 120.904 121.223 0.051 0.000 2.286 324 L HA 0.833 5.173 4.340 0.000 0.000 0.265 324 L C 1.238 178.171 176.870 0.104 0.000 1.012 324 L CA -0.239 54.673 54.840 0.120 0.000 0.818 324 L CB 1.746 43.944 42.059 0.231 0.000 1.337 324 L HN 0.313 nan 8.230 nan 0.000 0.438 325 G N -0.633 108.247 108.800 0.133 0.000 3.033 325 G HA2 0.096 4.056 3.960 0.000 0.000 0.196 325 G HA3 0.096 4.056 3.960 0.000 0.000 0.196 325 G C 0.662 175.603 174.900 0.069 0.000 1.078 325 G CA -0.023 45.147 45.100 0.117 0.000 0.805 325 G HN 1.390 nan 8.290 nan 0.000 0.472 326 G N -0.453 108.377 108.800 0.049 0.000 2.318 326 G HA2 -0.073 3.887 3.960 0.000 0.000 0.172 326 G HA3 -0.073 3.887 3.960 0.000 0.000 0.172 326 G C 0.834 175.734 174.900 -0.001 0.000 1.002 326 G CA 0.838 45.951 45.100 0.023 0.000 0.697 326 G HN 0.762 nan 8.290 nan 0.000 0.483 327 R N 0.844 121.348 120.500 0.008 0.000 2.096 327 R HA 0.115 4.455 4.340 0.000 0.000 0.235 327 R C 1.534 177.791 176.300 -0.073 0.000 1.127 327 R CA 2.001 58.091 56.100 -0.016 0.000 0.968 327 R CB -0.343 29.983 30.300 0.042 0.000 0.861 327 R HN 0.416 nan 8.270 nan 0.000 0.440 328 T N -0.481 114.059 114.554 -0.025 0.000 2.929 328 T HA 0.374 4.724 4.350 0.000 0.000 0.284 328 T C -0.530 174.154 174.700 -0.027 0.000 1.014 328 T CA -0.820 61.260 62.100 -0.033 0.000 1.051 328 T CB 0.838 69.727 68.868 0.034 0.000 1.028 328 T HN 0.128 nan 8.240 nan 0.000 0.485 329 R N 2.625 123.101 120.500 -0.040 0.000 2.401 329 R HA 0.376 4.717 4.340 0.000 0.000 0.299 329 R C -0.335 175.978 176.300 0.021 0.000 1.064 329 R CA 0.009 56.099 56.100 -0.016 0.000 1.000 329 R CB 0.581 30.863 30.300 -0.030 0.000 0.973 329 R HN 0.592 nan 8.270 nan 0.000 0.438 330 T N 1.435 116.019 114.554 0.050 0.000 2.824 330 T HA 0.362 4.712 4.350 0.000 0.000 0.282 330 T C -0.637 174.135 174.700 0.119 0.000 0.993 330 T CA -0.586 61.575 62.100 0.103 0.000 0.967 330 T CB 1.853 70.816 68.868 0.157 0.000 0.960 330 T HN 0.362 nan 8.240 nan 0.000 0.441 331 S N 2.191 117.979 115.700 0.147 0.000 2.526 331 S HA 0.678 5.148 4.470 0.000 0.000 0.293 331 S C -0.727 174.017 174.600 0.239 0.000 1.092 331 S CA -0.701 57.587 58.200 0.147 0.000 0.980 331 S CB 0.981 64.238 63.200 0.095 0.000 1.048 331 S HN 0.564 nan 8.310 nan 0.000 0.483 332 I N 2.847 123.537 120.570 0.200 0.000 2.436 332 I HA 0.445 4.615 4.170 0.000 0.000 0.289 332 I C -0.905 175.300 176.117 0.146 0.000 1.010 332 I CA -0.528 60.905 61.300 0.222 0.000 1.098 332 I CB 1.464 39.544 38.000 0.134 0.000 1.266 332 I HN 0.476 nan 8.210 nan 0.000 0.434 333 I N 6.032 126.699 120.570 0.161 0.000 2.306 333 I HA 0.386 4.556 4.170 0.000 0.000 0.288 333 I C 0.507 176.690 176.117 0.110 0.000 1.036 333 I CA -0.343 61.026 61.300 0.114 0.000 1.221 333 I CB 1.173 39.233 38.000 0.100 0.000 1.385 333 I HN 0.597 nan 8.210 nan 0.000 0.472 334 A N 5.140 127.985 122.820 0.041 0.000 2.302 334 A HA 0.522 4.842 4.320 0.000 0.000 0.295 334 A C 0.481 178.075 177.584 0.018 0.000 1.235 334 A CA -0.377 51.690 52.037 0.050 0.000 0.876 334 A CB -0.014 18.950 19.000 -0.060 0.000 1.133 334 A HN 0.716 nan 8.150 nan 0.000 0.533 335 T N 1.054 115.635 114.554 0.045 0.000 2.837 335 T HA 0.685 5.035 4.350 0.000 0.000 0.285 335 T C 0.012 174.709 174.700 -0.006 0.000 0.984 335 T CA -0.419 61.693 62.100 0.019 0.000 1.049 335 T CB 0.544 69.427 68.868 0.026 0.000 0.947 335 T HN 0.894 nan 8.240 nan 0.000 0.472 336 I N -1.034 119.526 120.570 -0.018 0.000 3.174 336 I HA 0.838 5.008 4.170 0.000 0.000 0.313 336 I C -0.457 175.635 176.117 -0.042 0.000 1.155 336 I CA -1.266 60.016 61.300 -0.029 0.000 0.977 336 I CB 2.244 40.225 38.000 -0.031 0.000 1.248 336 I HN 0.696 nan 8.210 nan 0.000 0.453 337 S N 1.609 117.281 115.700 -0.046 0.000 2.578 337 S HA 0.654 5.124 4.470 0.000 0.000 0.301 337 S C -2.106 172.438 174.600 -0.092 0.000 1.091 337 S CA -1.511 56.650 58.200 -0.066 0.000 1.032 337 S CB 1.746 64.929 63.200 -0.028 0.000 1.064 337 S HN 0.671 nan 8.310 nan 0.000 0.508 338 P HA 0.237 nan 4.420 nan 0.000 0.251 338 P C 0.205 177.458 177.300 -0.080 0.000 1.223 338 P CA 0.098 63.051 63.100 -0.245 0.000 0.796 338 P CB -0.135 31.194 31.700 -0.619 0.000 1.068 339 A N 0.587 123.440 122.820 0.054 0.000 2.388 339 A HA 0.275 4.595 4.320 0.000 0.000 0.257 339 A C 1.873 179.548 177.584 0.151 0.000 1.095 339 A CA 0.178 52.365 52.037 0.251 0.000 0.791 339 A CB 0.171 19.338 19.000 0.279 0.000 1.029 339 A HN 0.108 nan 8.150 nan 0.000 0.489 340 S N 2.099 117.901 115.700 0.169 0.000 2.387 340 S HA -0.163 4.307 4.470 0.000 0.000 0.230 340 S C 1.783 176.425 174.600 0.070 0.000 1.035 340 S CA 1.661 59.927 58.200 0.111 0.000 1.014 340 S CB -0.503 62.762 63.200 0.108 0.000 0.836 340 S HN 0.710 nan 8.310 nan 0.000 0.466 341 L N 1.286 122.547 121.223 0.063 0.000 2.081 341 L HA -0.152 4.188 4.340 0.000 0.000 0.212 341 L C 0.981 177.873 176.870 0.036 0.000 1.080 341 L CA 2.090 56.953 54.840 0.037 0.000 0.754 341 L CB -0.806 41.273 42.059 0.032 0.000 0.893 341 L HN 0.481 nan 8.230 nan 0.000 0.433 342 N N -0.563 118.164 118.700 0.045 0.000 2.313 342 N HA -0.046 4.694 4.740 0.000 0.000 0.207 342 N C 1.339 176.869 175.510 0.033 0.000 1.141 342 N CA -0.221 52.848 53.050 0.031 0.000 0.830 342 N CB 0.306 38.807 38.487 0.024 0.000 1.008 342 N HN 0.143 nan 8.380 nan 0.000 0.481 343 L N 1.243 122.491 121.223 0.042 0.000 2.011 343 L HA -0.314 4.026 4.340 0.000 0.000 0.225 343 L C 1.897 178.793 176.870 0.044 0.000 1.084 343 L CA 1.970 56.837 54.840 0.046 0.000 0.791 343 L CB -0.218 41.871 42.059 0.050 0.000 0.898 343 L HN 0.181 nan 8.230 nan 0.000 0.440 344 E N -0.486 119.737 120.200 0.037 0.000 2.072 344 E HA -0.171 4.179 4.350 0.000 0.000 0.191 344 E C 2.203 178.824 176.600 0.034 0.000 0.985 344 E CA 1.142 57.565 56.400 0.038 0.000 0.801 344 E CB -0.386 29.333 29.700 0.031 0.000 0.750 344 E HN 0.602 nan 8.360 nan 0.000 0.452 345 E N 0.288 120.501 120.200 0.022 0.000 2.107 345 E HA -0.060 4.290 4.350 0.000 0.000 0.191 345 E C 2.086 178.695 176.600 0.016 0.000 0.982 345 E CA 0.828 57.236 56.400 0.013 0.000 0.809 345 E CB -0.331 29.366 29.700 -0.006 0.000 0.756 345 E HN 0.209 nan 8.360 nan 0.000 0.459 346 T N 1.934 116.498 114.554 0.017 0.000 2.708 346 T HA -0.091 4.259 4.350 0.000 0.000 0.266 346 T C 2.126 176.832 174.700 0.010 0.000 1.037 346 T CA 0.826 62.933 62.100 0.011 0.000 1.146 346 T CB -0.236 68.642 68.868 0.017 0.000 0.865 346 T HN 0.093 nan 8.240 nan 0.000 0.435 347 L N 0.817 122.063 121.223 0.038 0.000 2.042 347 L HA -0.131 4.210 4.340 0.000 0.000 0.210 347 L C 2.882 179.779 176.870 0.045 0.000 1.076 347 L CA 1.251 56.125 54.840 0.057 0.000 0.749 347 L CB -0.674 41.446 42.059 0.101 0.000 0.893 347 L HN 0.291 nan 8.230 nan 0.000 0.432 348 S N -0.903 114.832 115.700 0.059 0.000 2.370 348 S HA -0.203 4.267 4.470 0.000 0.000 0.226 348 S C 1.983 176.651 174.600 0.113 0.000 1.033 348 S CA 2.090 60.341 58.200 0.085 0.000 1.011 348 S CB -0.190 63.056 63.200 0.076 0.000 0.852 348 S HN 0.427 nan 8.310 nan 0.000 0.457 349 T N 2.491 117.099 114.554 0.090 0.000 2.777 349 T HA 0.086 4.436 4.350 0.000 0.000 0.266 349 T C 1.716 176.448 174.700 0.054 0.000 1.040 349 T CA 1.336 63.524 62.100 0.146 0.000 1.141 349 T CB -0.317 68.610 68.868 0.099 0.000 0.868 349 T HN 0.325 nan 8.240 nan 0.000 0.444 350 L N 0.757 121.926 121.223 -0.090 0.000 2.056 350 L HA -0.065 4.275 4.340 0.000 0.000 0.207 350 L C 2.868 179.602 176.870 -0.227 0.000 1.078 350 L CA 1.049 55.708 54.840 -0.302 0.000 0.749 350 L CB -0.481 41.162 42.059 -0.693 0.000 0.901 350 L HN 0.141 nan 8.230 nan 0.000 0.433 351 E N -0.445 119.707 120.200 -0.079 0.000 2.077 351 E HA -0.253 4.098 4.350 0.000 0.000 0.193 351 E C 1.969 178.667 176.600 0.162 0.000 0.989 351 E CA 1.337 57.813 56.400 0.128 0.000 0.800 351 E CB -0.396 29.402 29.700 0.164 0.000 0.746 351 E HN 0.483 nan 8.360 nan 0.000 0.452 352 Y N 1.506 121.797 120.300 -0.015 0.000 2.070 352 Y HA -0.293 4.257 4.550 0.000 0.000 0.280 352 Y C 2.388 178.203 175.900 -0.141 0.000 1.148 352 Y CA 2.150 60.178 58.100 -0.120 0.000 1.125 352 Y CB -0.463 37.839 38.460 -0.263 0.000 0.975 352 Y HN 0.036 nan 8.280 nan 0.000 0.492 353 A N -0.500 122.369 122.820 0.082 0.000 1.892 353 A HA -0.344 3.976 4.320 0.000 0.000 0.218 353 A C 2.051 179.764 177.584 0.214 0.000 1.188 353 A CA 2.265 54.335 52.037 0.055 0.000 0.631 353 A CB -1.518 17.441 19.000 -0.069 0.000 0.822 353 A HN 0.763 nan 8.150 nan 0.000 0.447 354 H N -0.078 119.138 119.070 0.243 0.000 2.319 354 H HA -0.119 4.437 4.556 -0.000 0.000 0.297 354 H C 2.182 177.531 175.328 0.034 0.000 1.097 354 H CA 2.291 58.453 56.048 0.190 0.000 1.285 354 H CB -0.161 29.738 29.762 0.228 0.000 1.368 354 H HN 0.475 nan 8.280 nan 0.000 0.495 355 R N -0.373 120.080 120.500 -0.078 0.000 2.152 355 R HA -0.040 4.300 4.340 0.000 0.000 0.232 355 R C 2.324 178.474 176.300 -0.249 0.000 1.117 355 R CA 0.844 56.820 56.100 -0.207 0.000 0.981 355 R CB -0.139 30.045 30.300 -0.194 0.000 0.870 355 R HN 0.390 nan 8.270 nan 0.000 0.451 356 A N 0.562 123.226 122.820 -0.260 0.000 2.119 356 A HA -0.000 4.320 4.320 0.000 0.000 0.216 356 A C 0.829 178.335 177.584 -0.130 0.000 1.152 356 A CA 0.618 52.509 52.037 -0.242 0.000 0.708 356 A CB 0.345 19.175 19.000 -0.283 0.000 0.805 356 A HN 0.031 nan 8.150 nan 0.000 0.460 357 K N 0.564 120.904 120.400 -0.100 0.000 2.690 357 K HA 0.040 4.360 4.320 0.000 0.000 0.305 357 K C -1.711 174.802 176.600 -0.144 0.000 1.200 357 K CA -0.389 55.848 56.287 -0.084 0.000 1.071 357 K CB 0.376 32.872 32.500 -0.008 0.000 1.366 357 K HN 0.208 nan 8.250 nan 0.000 0.513 358 N N 5.600 124.151 118.700 -0.249 0.000 2.406 358 N HA 0.100 4.840 4.740 0.000 0.000 0.269 358 N C -0.362 175.039 175.510 -0.181 0.000 1.210 358 N CA 0.245 53.058 53.050 -0.394 0.000 0.966 358 N CB 0.085 38.358 38.487 -0.358 0.000 1.293 358 N HN 0.511 nan 8.380 nan 0.000 0.491 359 I N 2.806 123.307 120.570 -0.115 0.000 2.428 359 I HA 0.165 4.335 4.170 0.000 0.000 0.296 359 I C 0.468 176.573 176.117 -0.019 0.000 0.985 359 I CA -1.001 60.262 61.300 -0.062 0.000 1.260 359 I CB 1.428 39.383 38.000 -0.076 0.000 1.389 359 I HN 0.194 nan 8.210 nan 0.000 0.484 360 L N 6.508 127.713 121.223 -0.030 0.000 2.371 360 L HA 0.282 4.622 4.340 0.000 0.000 0.272 360 L C 0.119 176.959 176.870 -0.050 0.000 1.124 360 L CA -0.037 54.788 54.840 -0.025 0.000 0.816 360 L CB 0.367 42.409 42.059 -0.028 0.000 1.129 360 L HN 0.489 nan 8.230 nan 0.000 0.448 361 N N 4.196 122.856 118.700 -0.067 0.000 2.513 361 N HA 0.121 4.861 4.740 0.000 0.000 0.268 361 N C -0.690 174.784 175.510 -0.060 0.000 1.180 361 N CA -0.043 52.957 53.050 -0.082 0.000 0.948 361 N CB 0.719 39.140 38.487 -0.110 0.000 1.083 361 N HN 0.499 nan 8.380 nan 0.000 0.455 362 K N 1.396 121.765 120.400 -0.053 0.000 2.118 362 K HA 0.562 4.882 4.320 0.000 0.000 0.254 362 K C -2.072 174.506 176.600 -0.038 0.000 0.961 362 K CA -1.301 54.962 56.287 -0.040 0.000 0.876 362 K CB 0.422 32.902 32.500 -0.034 0.000 1.077 362 K HN 0.273 nan 8.250 nan 0.000 0.440 363 P HA 0.000 nan 4.420 nan 0.000 0.216 363 P CA 0.000 63.083 63.100 -0.029 0.000 0.800 363 P CB 0.000 31.686 31.700 -0.024 0.000 0.726