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 3hqd_1_B 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 AGSENIGRSG AVDKRAREAG NINQSLLTLG RVITALVERT PHVPYRESKL DATA SEQUENCE TRILQDSLGG RTRTSIIATI SPASLNLEET LSTLEYAHRA KNILNKPEVN 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 0.000 176.585 176.600 -0.025 0.000 0.988 17 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 17 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 18 N N 2.619 121.301 118.700 -0.029 0.000 2.497 18 N HA 0.224 5.313 4.740 0.581 0.000 0.268 18 N C -0.157 175.334 175.510 -0.032 0.000 1.171 18 N CA 0.054 53.087 53.050 -0.029 0.000 0.948 18 N CB 0.294 38.760 38.487 -0.035 0.000 1.069 18 N HN 0.127 nan 8.380 nan 0.000 0.460 19 I N 1.748 122.303 120.570 -0.025 0.000 2.741 19 I HA -0.124 4.394 4.170 0.581 0.000 0.288 19 I C 1.089 177.184 176.117 -0.036 0.000 1.192 19 I CA 0.462 61.744 61.300 -0.029 0.000 1.426 19 I CB 0.280 38.270 38.000 -0.017 0.000 1.367 19 I HN 0.375 nan 8.210 nan 0.000 0.563 20 Q N 6.145 125.918 119.800 -0.045 0.000 2.288 20 Q HA 0.355 5.043 4.340 0.581 0.000 0.258 20 Q C -1.396 174.585 176.000 -0.031 0.000 0.957 20 Q CA -0.367 55.417 55.803 -0.032 0.000 0.919 20 Q CB 1.174 29.888 28.738 -0.039 0.000 1.185 20 Q HN 0.484 nan 8.270 nan 0.000 0.408 21 V N 5.453 125.385 119.914 0.029 0.000 2.483 21 V HA 0.447 4.916 4.120 0.581 0.000 0.297 21 V C -0.305 175.850 176.094 0.101 0.000 1.027 21 V CA -0.708 61.632 62.300 0.066 0.000 0.855 21 V CB 1.562 33.495 31.823 0.183 0.000 0.995 21 V HN 0.666 nan 8.190 nan 0.000 0.424 22 V N 3.430 123.335 119.914 -0.015 0.000 2.960 22 V HA 0.896 5.365 4.120 0.581 0.000 0.315 22 V C -0.763 175.203 176.094 -0.214 0.000 1.087 22 V CA -0.728 61.531 62.300 -0.069 0.000 0.982 22 V CB 2.241 34.113 31.823 0.081 0.000 1.039 22 V HN 0.469 nan 8.190 nan 0.000 0.437 23 V N 3.331 123.057 119.914 -0.313 0.000 2.604 23 V HA 0.660 5.129 4.120 0.581 0.000 0.305 23 V C -0.134 175.937 176.094 -0.038 0.000 1.043 23 V CA -0.640 61.466 62.300 -0.323 0.000 0.888 23 V CB 1.799 33.249 31.823 -0.622 0.000 0.995 23 V HN 1.053 nan 8.190 nan 0.000 0.429 24 R N 3.176 123.687 120.500 0.018 0.000 2.451 24 R HA 0.548 5.237 4.340 0.581 0.000 0.307 24 R C -1.155 175.155 176.300 0.016 0.000 0.965 24 R CA -0.321 55.845 56.100 0.111 0.000 0.865 24 R CB 1.278 31.650 30.300 0.120 0.000 1.174 24 R HN 0.785 nan 8.270 nan 0.000 0.455 25 C N 6.153 125.461 119.300 0.013 0.000 2.307 25 C HA 0.488 5.297 4.460 0.581 0.000 0.340 25 C C 0.557 175.524 174.990 -0.038 0.000 1.275 25 C CA -0.669 58.326 59.018 -0.039 0.000 1.811 25 C CB -0.059 27.654 27.740 -0.046 0.000 2.372 25 C HN 0.995 nan 8.230 nan 0.000 0.531 26 R N 7.216 127.666 120.500 -0.083 0.000 2.583 26 R HA 0.694 5.383 4.340 0.581 0.000 0.268 26 R C -2.513 173.719 176.300 -0.113 0.000 1.101 26 R CA -0.967 55.070 56.100 -0.105 0.000 1.180 26 R CB 0.008 30.217 30.300 -0.152 0.000 1.128 26 R HN 0.508 nan 8.270 nan 0.000 0.568 27 P HA 0.075 nan 4.420 nan 0.000 0.276 27 P C -0.739 176.543 177.300 -0.030 0.000 1.261 27 P CA -0.450 62.639 63.100 -0.018 0.000 0.800 27 P CB 0.414 32.120 31.700 0.011 0.000 1.066 28 F N 1.066 120.989 119.950 -0.045 0.000 2.553 28 F HA 0.027 4.902 4.527 0.581 0.000 0.356 28 F C 1.593 177.363 175.800 -0.050 0.000 1.142 28 F CA 0.974 58.949 58.000 -0.042 0.000 1.322 28 F CB -0.067 38.917 39.000 -0.027 0.000 1.126 28 F HN 0.374 nan 8.300 nan 0.000 0.599 29 N N 1.530 120.304 118.700 0.124 0.000 2.518 29 N HA 0.340 5.428 4.740 0.581 0.000 0.284 29 N C 0.443 176.003 175.510 0.083 0.000 1.230 29 N CA -0.756 52.327 53.050 0.055 0.000 0.941 29 N CB 0.466 38.954 38.487 0.001 0.000 1.219 29 N HN 0.523 nan 8.380 nan 0.000 0.560 30 L N -0.526 120.723 121.223 0.044 0.000 1.989 30 L HA -0.197 4.492 4.340 0.581 0.000 0.211 30 L C 2.441 179.336 176.870 0.041 0.000 1.071 30 L CA 2.073 56.935 54.840 0.037 0.000 0.749 30 L CB -0.892 41.179 42.059 0.020 0.000 0.890 30 L HN 0.815 nan 8.230 nan 0.000 0.431 31 A N -0.183 122.658 122.820 0.034 0.000 1.986 31 A HA -0.252 4.417 4.320 0.581 0.000 0.220 31 A C 2.141 179.756 177.584 0.051 0.000 1.171 31 A CA 1.988 54.043 52.037 0.031 0.000 0.640 31 A CB -0.482 18.529 19.000 0.018 0.000 0.811 31 A HN 0.532 nan 8.150 nan 0.000 0.451 32 E N -0.966 119.286 120.200 0.087 0.000 2.072 32 E HA -0.134 4.564 4.350 0.581 0.000 0.190 32 E C 2.331 179.025 176.600 0.157 0.000 0.982 32 E CA 0.687 57.175 56.400 0.147 0.000 0.803 32 E CB -0.116 29.720 29.700 0.228 0.000 0.755 32 E HN 0.331 nan 8.360 nan 0.000 0.453 33 R N 1.090 121.661 120.500 0.118 0.000 2.066 33 R HA -0.070 4.619 4.340 0.581 0.000 0.232 33 R C 2.157 178.460 176.300 0.005 0.000 1.131 33 R CA 1.011 57.114 56.100 0.005 0.000 0.955 33 R CB -0.497 29.782 30.300 -0.034 0.000 0.851 33 R HN -0.034 nan 8.270 nan 0.000 0.432 34 K N 0.829 121.241 120.400 0.019 0.000 2.211 34 K HA -0.033 4.636 4.320 0.581 0.000 0.204 34 K C 1.473 178.084 176.600 0.018 0.000 1.047 34 K CA 1.437 57.731 56.287 0.012 0.000 0.935 34 K CB -0.164 32.344 32.500 0.014 0.000 0.728 34 K HN 0.184 nan 8.250 nan 0.000 0.452 35 A N -0.695 122.144 122.820 0.031 0.000 2.278 35 A HA 0.162 4.831 4.320 0.581 0.000 0.212 35 A C 0.409 178.019 177.584 0.042 0.000 1.213 35 A CA 0.586 52.643 52.037 0.035 0.000 0.840 35 A CB -0.196 18.828 19.000 0.039 0.000 0.866 35 A HN 0.197 nan 8.150 nan 0.000 0.489 36 S N -1.683 114.037 115.700 0.034 0.000 3.587 36 S HA -0.187 4.632 4.470 0.581 0.000 0.337 36 S C 0.608 175.258 174.600 0.084 0.000 1.119 36 S CA 0.419 58.640 58.200 0.035 0.000 0.976 36 S CB -2.202 61.016 63.200 0.030 0.000 0.922 36 S HN 1.597 nan 8.310 nan 0.000 0.503 37 A N 1.907 124.790 122.820 0.106 0.000 2.407 37 A HA 0.536 5.204 4.320 0.581 0.000 0.248 37 A C 0.553 178.258 177.584 0.203 0.000 1.082 37 A CA -0.215 51.906 52.037 0.141 0.000 0.785 37 A CB 0.217 19.295 19.000 0.131 0.000 1.020 37 A HN 0.664 nan 8.150 nan 0.000 0.489 38 H N 0.377 119.536 119.070 0.147 0.000 2.570 38 H HA 0.623 5.528 4.556 0.581 0.000 0.342 38 H C -0.188 175.323 175.328 0.305 0.000 1.245 38 H CA -0.258 55.883 56.048 0.154 0.000 1.318 38 H CB 0.852 30.662 29.762 0.079 0.000 1.694 38 H HN 0.509 nan 8.280 nan 0.000 0.592 39 S N 0.103 116.051 115.700 0.413 0.000 2.513 39 S HA 0.307 5.125 4.470 0.581 0.000 0.276 39 S C 0.993 175.702 174.600 0.182 0.000 1.254 39 S CA -0.771 57.638 58.200 0.348 0.000 1.053 39 S CB -0.503 62.939 63.200 0.403 0.000 0.958 39 S HN 0.626 nan 8.310 nan 0.000 0.491 40 I N 2.394 122.995 120.570 0.052 0.000 4.147 40 I HA 0.501 5.020 4.170 0.581 0.000 0.329 40 I C -0.921 175.220 176.117 0.041 0.000 1.424 40 I CA -0.461 60.873 61.300 0.056 0.000 1.127 40 I CB 0.690 38.685 38.000 -0.008 0.000 1.128 40 I HN 0.250 nan 8.210 nan 0.000 0.417 41 V N 1.711 121.643 119.914 0.029 0.000 2.555 41 V HA 0.477 4.946 4.120 0.581 0.000 0.302 41 V C -0.554 175.567 176.094 0.045 0.000 1.038 41 V CA -0.287 62.025 62.300 0.020 0.000 0.887 41 V CB 1.903 33.706 31.823 -0.033 0.000 0.991 41 V HN 0.275 nan 8.190 nan 0.000 0.434 42 E N 2.867 123.097 120.200 0.051 0.000 2.241 42 E HA 0.482 5.181 4.350 0.581 0.000 0.263 42 E C -1.515 175.115 176.600 0.051 0.000 0.882 42 E CA -0.469 55.964 56.400 0.054 0.000 0.769 42 E CB 1.913 31.648 29.700 0.057 0.000 1.185 42 E HN 0.640 nan 8.360 nan 0.000 0.415 43 C N 2.054 121.380 119.300 0.042 0.000 2.355 43 C HA 0.438 5.247 4.460 0.581 0.000 0.332 43 C C -0.180 174.828 174.990 0.031 0.000 1.255 43 C CA -0.671 58.367 59.018 0.034 0.000 1.792 43 C CB 0.509 28.262 27.740 0.022 0.000 2.300 43 C HN 0.689 nan 8.230 nan 0.000 0.515 44 D N 3.571 123.987 120.400 0.027 0.000 2.408 44 D HA 0.232 5.221 4.640 0.581 0.000 0.261 44 D C -1.483 174.816 176.300 -0.002 0.000 1.190 44 D CA -1.430 52.582 54.000 0.019 0.000 0.910 44 D CB 1.532 42.348 40.800 0.026 0.000 1.097 44 D HN 0.253 nan 8.370 nan 0.000 0.522 45 P HA -0.131 nan 4.420 nan 0.000 0.220 45 P C 1.573 178.847 177.300 -0.043 0.000 1.148 45 P CA 0.439 63.501 63.100 -0.064 0.000 0.803 45 P CB 0.738 32.405 31.700 -0.056 0.000 0.782 46 V N 1.156 121.062 119.914 -0.014 0.000 2.270 46 V HA -0.158 4.310 4.120 0.581 0.000 0.245 46 V C 2.646 178.736 176.094 -0.006 0.000 1.043 46 V CA 1.888 64.184 62.300 -0.007 0.000 1.014 46 V CB -1.164 30.661 31.823 0.003 0.000 0.645 46 V HN 0.070 nan 8.190 nan 0.000 0.447 47 R N -0.133 120.367 120.500 0.001 0.000 2.307 47 R HA 0.068 4.757 4.340 0.581 0.000 0.199 47 R C 0.526 176.833 176.300 0.011 0.000 1.000 47 R CA 0.067 56.170 56.100 0.006 0.000 1.023 47 R CB -0.110 30.197 30.300 0.011 0.000 0.908 47 R HN 0.472 nan 8.270 nan 0.000 0.473 48 K N 0.961 121.365 120.400 0.005 0.000 3.117 48 K HA -0.203 4.466 4.320 0.581 0.000 0.269 48 K C -0.957 175.697 176.600 0.090 0.000 1.098 48 K CA 0.957 57.255 56.287 0.020 0.000 0.785 48 K CB -1.287 31.223 32.500 0.016 0.000 1.242 48 K HN 0.416 nan 8.250 nan 0.000 0.491 49 E N -0.186 120.066 120.200 0.086 0.000 2.299 49 E HA 0.610 5.309 4.350 0.581 0.000 0.265 49 E C -0.722 175.973 176.600 0.157 0.000 0.911 49 E CA -1.199 55.281 56.400 0.135 0.000 0.789 49 E CB 2.571 32.316 29.700 0.075 0.000 1.246 49 E HN -0.048 nan 8.360 nan 0.000 0.427 50 V N 1.594 121.645 119.914 0.230 0.000 2.525 50 V HA 0.295 4.764 4.120 0.581 0.000 0.299 50 V C -0.875 175.341 176.094 0.204 0.000 1.034 50 V CA -0.606 61.811 62.300 0.195 0.000 0.863 50 V CB 1.881 33.838 31.823 0.223 0.000 0.999 50 V HN 0.602 nan 8.190 nan 0.000 0.423 51 S N 3.604 119.383 115.700 0.132 0.000 2.454 51 S HA 0.743 5.561 4.470 0.581 0.000 0.306 51 S C -0.493 174.170 174.600 0.105 0.000 1.100 51 S CA -0.574 57.698 58.200 0.120 0.000 1.087 51 S CB 1.916 65.161 63.200 0.074 0.000 1.019 51 S HN 0.455 nan 8.310 nan 0.000 0.480 52 V N 3.918 123.904 119.914 0.120 0.000 2.448 52 V HA 0.423 4.891 4.120 0.581 0.000 0.295 52 V C 0.097 176.239 176.094 0.079 0.000 1.025 52 V CA -0.867 61.488 62.300 0.092 0.000 0.859 52 V CB 1.510 33.395 31.823 0.103 0.000 0.988 52 V HN 0.747 nan 8.190 nan 0.000 0.431 53 R N 2.418 122.961 120.500 0.072 0.000 2.296 53 R HA 0.225 4.913 4.340 0.581 0.000 0.323 53 R C 1.097 177.440 176.300 0.072 0.000 1.067 53 R CA 0.377 56.522 56.100 0.075 0.000 0.946 53 R CB 0.828 31.188 30.300 0.100 0.000 0.991 53 R HN 0.945 nan 8.270 nan 0.000 0.448 54 T N -1.333 113.258 114.554 0.061 0.000 3.022 54 T HA 0.025 4.723 4.350 0.581 0.000 0.250 54 T C 1.728 176.459 174.700 0.052 0.000 1.060 54 T CA 0.377 62.510 62.100 0.055 0.000 1.013 54 T CB 0.574 69.471 68.868 0.048 0.000 0.982 54 T HN 0.580 nan 8.240 nan 0.000 0.508 55 G N 1.111 109.943 108.800 0.054 0.000 2.625 55 G HA2 0.404 4.713 3.960 0.581 0.000 0.214 55 G HA3 0.404 4.713 3.960 0.581 0.000 0.214 55 G C 1.074 176.009 174.900 0.059 0.000 1.132 55 G CA 0.109 45.237 45.100 0.047 0.000 0.782 55 G HN 1.066 nan 8.290 nan 0.000 0.538 56 G N -0.538 108.316 108.800 0.088 0.000 2.645 56 G HA2 -0.207 4.102 3.960 0.581 0.000 0.246 56 G HA3 -0.207 4.102 3.960 0.581 0.000 0.246 56 G C 0.671 175.637 174.900 0.110 0.000 1.322 56 G CA -0.053 45.115 45.100 0.113 0.000 0.898 56 G HN 0.541 nan 8.290 nan 0.000 0.573 57 L N 0.612 121.894 121.223 0.098 0.000 2.083 57 L HA 0.193 4.881 4.340 0.581 0.000 0.209 57 L C 3.320 180.193 176.870 0.004 0.000 1.083 57 L CA 3.413 58.273 54.840 0.033 0.000 0.752 57 L CB -1.069 41.016 42.059 0.043 0.000 0.899 57 L HN 1.180 nan 8.230 nan 0.000 0.433 58 A N -1.743 121.088 122.820 0.019 0.000 1.873 58 A HA -0.140 4.529 4.320 0.581 0.000 0.215 58 A C 1.212 178.800 177.584 0.006 0.000 1.186 58 A CA 1.351 53.394 52.037 0.009 0.000 0.616 58 A CB -0.364 18.644 19.000 0.014 0.000 0.823 58 A HN 0.406 nan 8.150 nan 0.000 0.442 59 D N -0.453 119.956 120.400 0.016 0.000 2.460 59 D HA 0.288 5.277 4.640 0.581 0.000 0.232 59 D C -0.071 176.242 176.300 0.021 0.000 1.079 59 D CA -0.280 53.729 54.000 0.015 0.000 0.864 59 D CB 0.759 41.569 40.800 0.018 0.000 1.048 59 D HN 0.194 nan 8.370 nan 0.000 0.523 60 K N 1.611 122.015 120.400 0.007 0.000 2.417 60 K HA 0.023 4.692 4.320 0.581 0.000 0.196 60 K C 1.305 177.917 176.600 0.020 0.000 1.023 60 K CA -0.063 56.230 56.287 0.010 0.000 1.122 60 K CB 0.604 33.090 32.500 -0.023 0.000 0.850 60 K HN 0.169 nan 8.250 nan 0.000 0.521 61 S N 0.088 115.799 115.700 0.018 0.000 2.510 61 S HA 0.001 4.819 4.470 0.581 0.000 0.230 61 S C 0.849 175.462 174.600 0.020 0.000 1.066 61 S CA -0.117 58.093 58.200 0.017 0.000 0.941 61 S CB 0.139 63.344 63.200 0.009 0.000 0.829 61 S HN 0.171 nan 8.310 nan 0.000 0.530 62 S N 2.677 118.389 115.700 0.020 0.000 2.544 62 S HA 0.233 5.051 4.470 0.581 0.000 0.290 62 S C -0.149 174.467 174.600 0.027 0.000 1.276 62 S CA -0.376 57.835 58.200 0.018 0.000 1.075 62 S CB -0.295 62.916 63.200 0.017 0.000 0.849 62 S HN 0.636 nan 8.310 nan 0.000 0.494 63 R N 3.020 123.531 120.500 0.019 0.000 2.668 63 R HA 0.514 5.203 4.340 0.581 0.000 0.272 63 R C -1.553 174.753 176.300 0.009 0.000 1.019 63 R CA -1.190 54.927 56.100 0.028 0.000 0.894 63 R CB 1.244 31.566 30.300 0.037 0.000 1.228 63 R HN 0.489 nan 8.270 nan 0.000 0.460 64 K N 1.616 122.030 120.400 0.024 0.000 2.235 64 K HA 0.325 4.993 4.320 0.581 0.000 0.266 64 K C -1.145 175.454 176.600 -0.003 0.000 0.980 64 K CA -0.450 55.821 56.287 -0.027 0.000 0.849 64 K CB 2.034 34.535 32.500 0.001 0.000 1.098 64 K HN 0.663 nan 8.250 nan 0.000 0.445 65 T N 3.405 117.887 114.554 -0.120 0.000 2.824 65 T HA 0.384 5.083 4.350 0.581 0.000 0.280 65 T C -1.211 173.351 174.700 -0.231 0.000 0.995 65 T CA -0.381 61.683 62.100 -0.060 0.000 1.009 65 T CB 0.396 69.235 68.868 -0.049 0.000 0.955 65 T HN 0.324 nan 8.240 nan 0.000 0.452 66 Y N 0.625 120.874 120.300 -0.086 0.000 2.485 66 Y HA 0.555 5.454 4.550 0.582 0.000 0.345 66 Y C 0.672 176.470 175.900 -0.170 0.000 0.998 66 Y CA -0.906 57.047 58.100 -0.246 0.000 1.059 66 Y CB 2.121 40.472 38.460 -0.182 0.000 1.234 66 Y HN 0.485 nan 8.280 nan 0.000 0.461 67 T N 3.654 118.118 114.554 -0.150 0.000 2.792 67 T HA 0.618 5.317 4.350 0.581 0.000 0.280 67 T C -1.019 173.522 174.700 -0.264 0.000 0.990 67 T CA -0.504 61.554 62.100 -0.070 0.000 0.960 67 T CB 0.350 69.202 68.868 -0.028 0.000 0.939 67 T HN 0.306 nan 8.240 nan 0.000 0.439 68 F N 0.351 120.358 119.950 0.094 0.000 2.712 68 F HA 0.429 5.305 4.527 0.582 0.000 0.367 68 F C 1.479 177.270 175.800 -0.015 0.000 1.132 68 F CA -1.051 56.979 58.000 0.049 0.000 1.066 68 F CB 0.912 39.928 39.000 0.027 0.000 1.416 68 F HN 0.411 nan 8.300 nan 0.000 0.515 69 D N 0.052 120.567 120.400 0.192 0.000 2.194 69 D HA 0.052 5.041 4.640 0.581 0.000 0.204 69 D C 0.119 176.419 176.300 0.000 0.000 0.964 69 D CA 1.683 55.720 54.000 0.060 0.000 0.846 69 D CB 0.325 41.149 40.800 0.040 0.000 0.962 69 D HN 0.234 nan 8.370 nan 0.000 0.490 70 M N -0.033 119.542 119.600 -0.042 0.000 2.465 70 M HA 0.314 5.143 4.480 0.581 0.000 0.284 70 M C -1.555 174.495 176.300 -0.417 0.000 1.212 70 M CA -0.605 54.532 55.300 -0.272 0.000 0.910 70 M CB 3.818 36.206 32.600 -0.353 0.000 1.725 70 M HN -0.437 nan 8.290 nan 0.000 0.477 71 V N 2.461 122.027 119.914 -0.581 0.000 2.525 71 V HA 0.561 5.030 4.120 0.581 0.000 0.299 71 V C -1.531 174.205 176.094 -0.597 0.000 1.034 71 V CA -0.509 61.514 62.300 -0.461 0.000 0.863 71 V CB 1.890 33.621 31.823 -0.152 0.000 0.999 71 V HN 0.623 nan 8.190 nan 0.000 0.423 72 F N 2.931 122.866 119.950 -0.026 0.000 2.402 72 F HA 0.729 5.607 4.527 0.586 0.000 0.355 72 F C 1.004 176.794 175.800 -0.016 0.000 1.123 72 F CA -0.566 57.426 58.000 -0.013 0.000 1.021 72 F CB 1.568 40.560 39.000 -0.013 0.000 1.160 72 F HN 0.579 nan 8.300 nan 0.000 0.451 73 G N 0.977 109.866 108.800 0.148 0.000 2.588 73 G HA2 0.404 4.712 3.960 0.581 0.000 0.278 73 G HA3 0.404 4.712 3.960 0.581 0.000 0.278 73 G C 0.948 175.900 174.900 0.087 0.000 1.307 73 G CA -0.195 44.958 45.100 0.087 0.000 1.016 73 G HN 0.815 nan 8.290 nan 0.000 0.503 74 A N -0.576 122.276 122.820 0.054 0.000 2.076 74 A HA -0.053 4.616 4.320 0.581 0.000 0.220 74 A C 2.483 180.095 177.584 0.047 0.000 1.160 74 A CA 2.468 54.528 52.037 0.038 0.000 0.653 74 A CB -0.569 18.457 19.000 0.043 0.000 0.801 74 A HN 1.199 nan 8.150 nan 0.000 0.455 75 S N -1.280 114.458 115.700 0.063 0.000 2.562 75 S HA 0.044 4.863 4.470 0.581 0.000 0.221 75 S C 0.690 175.330 174.600 0.066 0.000 0.975 75 S CA 0.497 58.733 58.200 0.060 0.000 0.918 75 S CB -0.732 62.505 63.200 0.060 0.000 0.772 75 S HN 0.327 nan 8.310 nan 0.000 0.531 76 T N 4.255 118.860 114.554 0.085 0.000 2.829 76 T HA 0.188 4.887 4.350 0.581 0.000 0.293 76 T C 0.166 174.886 174.700 0.033 0.000 0.970 76 T CA 0.039 62.184 62.100 0.074 0.000 1.168 76 T CB 0.341 69.271 68.868 0.103 0.000 0.911 76 T HN 0.180 nan 8.240 nan 0.000 0.535 77 K N 2.994 123.404 120.400 0.017 0.000 2.090 77 K HA 0.248 4.917 4.320 0.581 0.000 0.250 77 K C 1.593 178.179 176.600 -0.024 0.000 1.004 77 K CA -0.711 55.586 56.287 0.017 0.000 0.919 77 K CB 0.706 33.212 32.500 0.010 0.000 1.045 77 K HN 0.496 nan 8.250 nan 0.000 0.471 78 Q N 0.640 120.428 119.800 -0.019 0.000 2.045 78 Q HA -0.198 4.491 4.340 0.581 0.000 0.206 78 Q C 1.863 177.823 176.000 -0.068 0.000 0.991 78 Q CA 1.480 57.238 55.803 -0.075 0.000 0.851 78 Q CB -0.441 28.213 28.738 -0.140 0.000 0.911 78 Q HN 0.542 nan 8.270 nan 0.000 0.418 79 I N 2.004 122.541 120.570 -0.055 0.000 2.335 79 I HA -0.257 4.261 4.170 0.581 0.000 0.251 79 I C 1.167 177.293 176.117 0.014 0.000 1.129 79 I CA 1.573 62.862 61.300 -0.018 0.000 1.402 79 I CB -0.352 37.628 38.000 -0.033 0.000 1.069 79 I HN 0.062 nan 8.210 nan 0.000 0.424 80 D N -0.117 120.263 120.400 -0.033 0.000 2.117 80 D HA -0.134 4.855 4.640 0.581 0.000 0.197 80 D C 2.396 178.595 176.300 -0.168 0.000 0.987 80 D CA 1.504 55.475 54.000 -0.050 0.000 0.829 80 D CB -0.449 40.326 40.800 -0.041 0.000 0.961 80 D HN 0.306 nan 8.370 nan 0.000 0.460 81 V N 0.434 120.174 119.914 -0.290 0.000 2.515 81 V HA -0.237 4.231 4.120 0.581 0.000 0.250 81 V C 2.123 178.102 176.094 -0.192 0.000 1.058 81 V CA 1.163 63.198 62.300 -0.442 0.000 1.064 81 V CB -0.587 31.000 31.823 -0.394 0.000 0.675 81 V HN 0.164 nan 8.190 nan 0.000 0.461 82 Y N 1.291 121.493 120.300 -0.163 0.000 2.133 82 Y HA -0.171 4.373 4.550 -0.010 0.000 0.287 82 Y C 2.751 178.615 175.900 -0.060 0.000 1.134 82 Y CA 1.702 59.741 58.100 -0.100 0.000 1.133 82 Y CB -0.179 38.228 38.460 -0.088 0.000 0.987 82 Y HN 0.053 nan 8.280 nan 0.000 0.502 83 R N -0.421 120.161 120.500 0.137 0.000 2.083 83 R HA -0.152 4.536 4.340 0.581 0.000 0.237 83 R C 2.379 178.673 176.300 -0.011 0.000 1.137 83 R CA 1.830 57.982 56.100 0.086 0.000 0.951 83 R CB -0.499 29.867 30.300 0.110 0.000 0.851 83 R HN 0.282 nan 8.270 nan 0.000 0.434 84 S N -0.028 115.677 115.700 0.008 0.000 2.357 84 S HA -0.061 4.757 4.470 0.581 0.000 0.221 84 S C 2.073 176.688 174.600 0.024 0.000 1.031 84 S CA 1.195 59.435 58.200 0.067 0.000 0.982 84 S CB 0.035 63.377 63.200 0.237 0.000 0.853 84 S HN 0.073 nan 8.310 nan 0.000 0.458 85 V N 0.915 120.803 119.914 -0.043 0.000 2.581 85 V HA 0.054 4.522 4.120 0.581 0.000 0.240 85 V C 2.217 178.199 176.094 -0.187 0.000 1.054 85 V CA 0.729 62.987 62.300 -0.071 0.000 1.076 85 V CB -0.445 31.353 31.823 -0.042 0.000 0.748 85 V HN 0.306 nan 8.190 nan 0.000 0.474 86 V N -0.961 118.737 119.914 -0.359 0.000 2.379 86 V HA -0.210 4.258 4.120 0.581 0.000 0.245 86 V C 2.545 178.333 176.094 -0.509 0.000 1.044 86 V CA 1.736 63.728 62.300 -0.513 0.000 1.036 86 V CB -0.833 30.459 31.823 -0.885 0.000 0.664 86 V HN 0.581 nan 8.190 nan 0.000 0.453 87 C N 1.041 120.014 119.300 -0.544 0.000 2.388 87 C HA -0.106 4.703 4.460 0.581 0.000 0.277 87 C C 0.997 175.901 174.990 -0.143 0.000 1.210 87 C CA 1.891 60.748 59.018 -0.268 0.000 1.743 87 C CB -1.950 25.721 27.740 -0.115 0.000 2.047 87 C HN 0.506 nan 8.230 nan 0.000 0.458 88 P HA -0.121 nan 4.420 nan 0.000 0.216 88 P C 1.449 178.693 177.300 -0.094 0.000 1.150 88 P CA 1.736 64.786 63.100 -0.083 0.000 0.837 88 P CB -0.290 31.366 31.700 -0.072 0.000 0.786 89 I N -1.048 119.452 120.570 -0.117 0.000 2.315 89 I HA -0.199 4.320 4.170 0.581 0.000 0.248 89 I C 2.514 178.582 176.117 -0.082 0.000 1.117 89 I CA 0.770 62.006 61.300 -0.106 0.000 1.404 89 I CB -0.614 37.320 38.000 -0.110 0.000 1.071 89 I HN -0.078 nan 8.210 nan 0.000 0.419 90 L N 0.877 122.043 121.223 -0.095 0.000 2.056 90 L HA -0.210 4.479 4.340 0.581 0.000 0.207 90 L C 1.925 178.773 176.870 -0.036 0.000 1.078 90 L CA 1.988 56.790 54.840 -0.063 0.000 0.749 90 L CB -0.875 41.147 42.059 -0.061 0.000 0.901 90 L HN 0.170 nan 8.230 nan 0.000 0.433 91 D N -0.236 120.146 120.400 -0.031 0.000 2.221 91 D HA -0.189 4.800 4.640 0.581 0.000 0.204 91 D C 1.982 178.305 176.300 0.038 0.000 0.982 91 D CA 1.229 55.226 54.000 -0.005 0.000 0.857 91 D CB 0.118 40.915 40.800 -0.005 0.000 0.934 91 D HN 0.578 nan 8.370 nan 0.000 0.475 92 E N -0.029 120.192 120.200 0.035 0.000 2.158 92 E HA -0.063 4.636 4.350 0.581 0.000 0.191 92 E C 2.285 179.031 176.600 0.244 0.000 0.982 92 E CA 0.243 56.729 56.400 0.144 0.000 0.823 92 E CB 0.246 29.887 29.700 -0.098 0.000 0.766 92 E HN 0.062 nan 8.360 nan 0.000 0.468 93 V N 1.468 121.435 119.914 0.089 0.000 2.307 93 V HA -0.238 4.231 4.120 0.581 0.000 0.245 93 V C 2.185 178.290 176.094 0.019 0.000 1.045 93 V CA 1.487 63.818 62.300 0.052 0.000 1.024 93 V CB -0.347 31.469 31.823 -0.012 0.000 0.651 93 V HN 0.288 nan 8.190 nan 0.000 0.449 94 I N -0.775 119.792 120.570 -0.005 0.000 2.614 94 I HA -0.237 4.281 4.170 0.581 0.000 0.258 94 I C 2.259 178.369 176.117 -0.011 0.000 1.189 94 I CA 1.459 62.739 61.300 -0.034 0.000 1.462 94 I CB -0.204 37.762 38.000 -0.055 0.000 1.092 94 I HN 0.311 nan 8.210 nan 0.000 0.442 95 M N -0.339 119.284 119.600 0.039 0.000 2.562 95 M HA 0.058 4.887 4.480 0.581 0.000 0.257 95 M C 1.373 177.588 176.300 -0.142 0.000 1.099 95 M CA 0.958 56.262 55.300 0.007 0.000 1.099 95 M CB 0.294 32.991 32.600 0.163 0.000 1.427 95 M HN 0.432 nan 8.290 nan 0.000 0.489 96 G N -0.620 108.117 108.800 -0.104 0.000 2.154 96 G HA2 -0.218 4.091 3.960 0.581 0.000 0.186 96 G HA3 -0.218 4.091 3.960 0.581 0.000 0.186 96 G C -0.366 174.420 174.900 -0.190 0.000 1.000 96 G CA -0.681 44.322 45.100 -0.161 0.000 0.664 96 G HN 0.361 nan 8.290 nan 0.000 0.513 97 Y N 0.608 120.893 120.300 -0.026 0.000 2.316 97 Y HA 0.512 5.410 4.550 0.579 0.000 0.324 97 Y C 1.015 176.898 175.900 -0.029 0.000 1.267 97 Y CA -0.516 57.570 58.100 -0.023 0.000 1.311 97 Y CB 0.776 39.222 38.460 -0.023 0.000 1.267 97 Y HN 0.117 nan 8.280 nan 0.000 0.516 98 N N 0.935 119.735 118.700 0.166 0.000 2.425 98 N HA 0.471 5.560 4.740 0.581 0.000 0.268 98 N C -1.686 173.864 175.510 0.067 0.000 0.991 98 N CA -0.349 52.746 53.050 0.076 0.000 0.931 98 N CB 0.574 39.090 38.487 0.048 0.000 1.130 98 N HN 0.413 nan 8.380 nan 0.000 0.493 99 C N 1.416 120.739 119.300 0.039 0.000 2.634 99 C HA 0.608 5.417 4.460 0.581 0.000 0.313 99 C C 0.050 175.056 174.990 0.027 0.000 1.198 99 C CA -0.604 58.426 59.018 0.019 0.000 1.605 99 C CB 1.596 29.334 27.740 -0.003 0.000 2.196 99 C HN 0.536 nan 8.230 nan 0.000 0.486 100 T N 2.616 117.190 114.554 0.035 0.000 2.886 100 T HA 0.668 5.367 4.350 0.581 0.000 0.292 100 T C -0.910 173.828 174.700 0.063 0.000 1.012 100 T CA -0.190 61.955 62.100 0.075 0.000 0.982 100 T CB 0.919 69.862 68.868 0.125 0.000 1.018 100 T HN 0.492 nan 8.240 nan 0.000 0.451 101 I N 4.276 124.898 120.570 0.086 0.000 2.499 101 I HA 0.572 5.091 4.170 0.581 0.000 0.288 101 I C -1.206 175.003 176.117 0.153 0.000 1.048 101 I CA -1.049 60.270 61.300 0.033 0.000 1.062 101 I CB 1.465 39.466 38.000 0.003 0.000 1.238 101 I HN 0.631 nan 8.210 nan 0.000 0.426 102 F N 4.803 124.772 119.950 0.033 0.000 2.569 102 F HA 0.909 5.786 4.527 0.584 0.000 0.312 102 F C -0.526 175.320 175.800 0.076 0.000 1.109 102 F CA -1.147 56.883 58.000 0.051 0.000 0.919 102 F CB 1.161 40.183 39.000 0.038 0.000 1.211 102 F HN 0.381 nan 8.300 nan 0.000 0.446 103 A N 3.657 126.676 122.820 0.332 0.000 2.328 103 A HA 0.585 5.253 4.320 0.581 0.000 0.284 103 A C -1.841 175.982 177.584 0.398 0.000 1.160 103 A CA -0.485 51.701 52.037 0.247 0.000 0.818 103 A CB 0.078 19.176 19.000 0.164 0.000 1.087 103 A HN 1.006 nan 8.150 nan 0.000 0.504 104 Y N 1.630 122.038 120.300 0.180 0.000 2.421 104 Y HA 0.601 5.498 4.550 0.579 0.000 0.339 104 Y C 0.117 176.072 175.900 0.092 0.000 0.996 104 Y CA 0.453 58.666 58.100 0.187 0.000 1.046 104 Y CB 1.748 40.388 38.460 0.300 0.000 1.226 104 Y HN 1.280 nan 8.280 nan 0.000 0.445 105 G N 4.511 113.038 108.800 -0.454 0.000 2.328 105 G HA2 0.097 4.406 3.960 0.581 0.000 0.299 105 G HA3 0.097 4.406 3.960 0.581 0.000 0.299 105 G C -1.918 172.821 174.900 -0.267 0.000 1.435 105 G CA -1.161 43.688 45.100 -0.417 0.000 0.865 105 G HN 0.801 nan 8.290 nan 0.000 0.601 106 Q N -0.186 119.490 119.800 -0.208 0.000 2.394 106 Q HA 0.299 4.988 4.340 0.581 0.000 0.303 106 Q C 0.787 176.739 176.000 -0.080 0.000 1.117 106 Q CA 0.755 56.481 55.803 -0.129 0.000 0.966 106 Q CB 0.343 29.018 28.738 -0.105 0.000 1.275 106 Q HN 0.765 nan 8.270 nan 0.000 0.429 107 T N 1.459 115.980 114.554 -0.054 0.000 2.934 107 T HA 0.262 4.961 4.350 0.581 0.000 0.306 107 T C 0.994 175.677 174.700 -0.028 0.000 1.042 107 T CA 1.097 63.181 62.100 -0.027 0.000 1.145 107 T CB -0.326 68.530 68.868 -0.019 0.000 0.982 107 T HN 0.961 nan 8.240 nan 0.000 0.544 108 G N 3.190 111.985 108.800 -0.009 0.000 2.162 108 G HA2 -0.323 3.985 3.960 0.581 0.000 0.260 108 G HA3 -0.323 3.985 3.960 0.581 0.000 0.260 108 G C 0.886 175.765 174.900 -0.035 0.000 0.976 108 G CA 1.125 46.218 45.100 -0.012 0.000 0.655 108 G HN 1.351 nan 8.290 nan 0.000 0.533 109 T N -2.482 112.048 114.554 -0.041 0.000 3.100 109 T HA 0.455 5.153 4.350 0.581 0.000 0.253 109 T C 1.994 176.669 174.700 -0.041 0.000 1.118 109 T CA 1.479 63.541 62.100 -0.062 0.000 1.058 109 T CB 0.518 69.340 68.868 -0.078 0.000 0.953 109 T HN 2.107 nan 8.240 nan 0.000 0.515 110 G N 1.005 109.809 108.800 0.007 0.000 2.173 110 G HA2 -0.155 4.154 3.960 0.581 0.000 0.142 110 G HA3 -0.155 4.154 3.960 0.581 0.000 0.142 110 G C 0.684 175.664 174.900 0.133 0.000 1.019 110 G CA 0.064 45.208 45.100 0.072 0.000 0.699 110 G HN 0.442 nan 8.290 nan 0.000 0.495 111 K N -0.070 120.390 120.400 0.100 0.000 2.002 111 K HA -0.033 4.636 4.320 0.581 0.000 0.209 111 K C 2.550 179.220 176.600 0.117 0.000 1.048 111 K CA 1.930 58.282 56.287 0.109 0.000 0.930 111 K CB -0.277 32.288 32.500 0.108 0.000 0.714 111 K HN 0.253 nan 8.250 nan 0.000 0.438 112 T N 1.000 115.628 114.554 0.122 0.000 2.777 112 T HA -0.131 4.568 4.350 0.581 0.000 0.266 112 T C 1.481 176.239 174.700 0.097 0.000 1.040 112 T CA 1.076 63.238 62.100 0.103 0.000 1.141 112 T CB -0.310 68.621 68.868 0.105 0.000 0.868 112 T HN 0.198 nan 8.240 nan 0.000 0.444 113 F N 1.856 121.811 119.950 0.008 0.000 2.171 113 F HA -0.157 4.722 4.527 0.587 0.000 0.300 113 F C 2.358 178.150 175.800 -0.013 0.000 1.090 113 F CA 1.268 59.264 58.000 -0.007 0.000 1.293 113 F CB -0.489 38.504 39.000 -0.012 0.000 1.013 113 F HN 0.052 nan 8.300 nan 0.000 0.486 114 T N 0.619 115.229 114.554 0.094 0.000 2.809 114 T HA -0.096 4.603 4.350 0.581 0.000 0.260 114 T C 1.957 176.617 174.700 -0.066 0.000 1.039 114 T CA 1.393 63.492 62.100 -0.003 0.000 1.141 114 T CB -0.056 68.854 68.868 0.070 0.000 0.869 114 T HN 0.113 nan 8.240 nan 0.000 0.437 115 M N 0.667 120.255 119.600 -0.019 0.000 2.200 115 M HA 0.117 4.946 4.480 0.581 0.000 0.265 115 M C 2.163 178.417 176.300 -0.077 0.000 1.066 115 M CA 1.427 56.713 55.300 -0.024 0.000 1.127 115 M CB -0.754 31.865 32.600 0.031 0.000 1.379 115 M HN 0.189 nan 8.290 nan 0.000 0.420 116 E N -0.645 119.504 120.200 -0.085 0.000 2.288 116 E HA 0.324 5.023 4.350 0.581 0.000 0.200 116 E C 0.848 177.372 176.600 -0.127 0.000 0.880 116 E CA 1.019 57.363 56.400 -0.094 0.000 0.971 116 E CB 0.349 30.027 29.700 -0.035 0.000 0.954 116 E HN 0.407 nan 8.360 nan 0.000 0.489 117 G N 0.019 108.679 108.800 -0.233 0.000 2.632 117 G HA2 -0.196 4.112 3.960 0.581 0.000 0.224 117 G HA3 -0.196 4.112 3.960 0.581 0.000 0.224 117 G C -0.584 174.178 174.900 -0.231 0.000 1.341 117 G CA -0.035 44.804 45.100 -0.436 0.000 0.880 117 G HN 0.290 nan 8.290 nan 0.000 0.566 118 E N -0.812 119.252 120.200 -0.227 0.000 2.459 118 E HA 0.683 5.382 4.350 0.581 0.000 0.275 118 E C -0.592 175.915 176.600 -0.155 0.000 0.987 118 E CA -1.233 55.088 56.400 -0.132 0.000 0.828 118 E CB 1.291 30.963 29.700 -0.047 0.000 1.428 118 E HN 0.438 nan 8.360 nan 0.000 0.457 119 R N 0.344 120.731 120.500 -0.188 0.000 2.604 119 R HA 0.495 5.184 4.340 0.581 0.000 0.287 119 R C -0.717 175.516 176.300 -0.113 0.000 0.970 119 R CA -0.757 55.216 56.100 -0.211 0.000 0.946 119 R CB 1.615 31.725 30.300 -0.318 0.000 1.127 119 R HN 0.417 nan 8.270 nan 0.000 0.473 120 S N 3.169 118.829 115.700 -0.068 0.000 2.499 120 S HA 0.206 5.024 4.470 0.581 0.000 0.275 120 S C -1.961 172.649 174.600 0.016 0.000 1.257 120 S CA -0.963 57.242 58.200 0.007 0.000 1.050 120 S CB 0.908 64.166 63.200 0.097 0.000 0.937 120 S HN 0.252 nan 8.310 nan 0.000 0.490 121 P HA 0.208 nan 4.420 nan 0.000 0.262 121 P C -0.095 177.209 177.300 0.006 0.000 1.647 121 P CA 0.432 63.528 63.100 -0.006 0.000 0.865 121 P CB -0.138 31.558 31.700 -0.006 0.000 1.834 122 N N -0.504 118.207 118.700 0.018 0.000 1.952 122 N HA -0.009 5.080 4.740 0.581 0.000 0.231 122 N C 0.483 175.980 175.510 -0.023 0.000 1.378 122 N CA -0.019 53.032 53.050 0.002 0.000 0.828 122 N CB 0.183 38.679 38.487 0.016 0.000 1.097 122 N HN 0.005 nan 8.380 nan 0.000 0.476 123 E N 0.531 120.731 120.200 0.000 0.000 3.370 123 E HA -0.291 4.407 4.350 0.581 0.000 0.291 123 E C -0.343 176.216 176.600 -0.068 0.000 0.916 123 E CA 1.068 57.456 56.400 -0.019 0.000 0.981 123 E CB -0.970 28.706 29.700 -0.041 0.000 1.498 123 E HN 0.519 nan 8.360 nan 0.000 0.452 124 E N -1.034 119.067 120.200 -0.165 0.000 2.463 124 E HA -0.108 4.591 4.350 0.581 0.000 0.201 124 E C -0.215 176.008 176.600 -0.629 0.000 1.045 124 E CA 0.994 57.110 56.400 -0.474 0.000 0.872 124 E CB -0.022 29.219 29.700 -0.766 0.000 0.797 124 E HN 0.378 nan 8.360 nan 0.000 0.538 125 Y N -0.835 119.443 120.300 -0.036 0.000 2.581 125 Y HA 0.258 5.159 4.550 0.585 0.000 0.345 125 Y C 0.542 176.422 175.900 -0.034 0.000 1.036 125 Y CA -1.568 56.513 58.100 -0.032 0.000 1.042 125 Y CB 0.937 39.377 38.460 -0.034 0.000 1.289 125 Y HN -0.239 nan 8.280 nan 0.000 0.471 126 T N -2.979 111.675 114.554 0.166 0.000 2.847 126 T HA 0.049 4.748 4.350 0.581 0.000 0.279 126 T C 0.647 175.427 174.700 0.134 0.000 0.984 126 T CA -0.570 61.602 62.100 0.119 0.000 0.988 126 T CB 0.915 69.860 68.868 0.128 0.000 1.040 126 T HN 0.750 nan 8.240 nan 0.000 0.528 127 W N 2.169 123.401 121.300 -0.114 0.000 2.311 127 W HA -0.146 4.872 4.660 0.597 0.000 0.326 127 W C 1.974 178.353 176.519 -0.233 0.000 1.239 127 W CA 2.161 59.342 57.345 -0.273 0.000 1.258 127 W CB -1.097 27.965 29.460 -0.663 0.000 1.165 127 W HN 0.936 nan 8.180 nan 0.000 0.466 128 E N -0.193 120.052 120.200 0.075 0.000 2.396 128 E HA -0.216 4.483 4.350 0.581 0.000 0.200 128 E C 1.511 178.003 176.600 -0.181 0.000 1.023 128 E CA 1.634 57.936 56.400 -0.163 0.000 0.857 128 E CB -0.578 28.841 29.700 -0.468 0.000 0.775 128 E HN 0.248 nan 8.360 nan 0.000 0.525 129 E N 0.312 120.482 120.200 -0.049 0.000 2.340 129 E HA 0.023 4.722 4.350 0.581 0.000 0.198 129 E C -0.051 176.480 176.600 -0.115 0.000 0.961 129 E CA 0.061 56.453 56.400 -0.014 0.000 0.905 129 E CB 0.239 30.019 29.700 0.132 0.000 0.884 129 E HN 0.107 nan 8.360 nan 0.000 0.491 130 D N 1.107 121.425 120.400 -0.136 0.000 2.472 130 D HA -0.056 4.933 4.640 0.581 0.000 0.248 130 D C -1.519 174.542 176.300 -0.399 0.000 1.174 130 D CA -1.174 52.589 54.000 -0.394 0.000 0.883 130 D CB 1.204 41.897 40.800 -0.178 0.000 1.149 130 D HN 0.034 nan 8.370 nan 0.000 0.488 131 P HA -0.115 nan 4.420 nan 0.000 0.225 131 P C 1.436 178.606 177.300 -0.216 0.000 1.148 131 P CA 0.701 63.604 63.100 -0.329 0.000 0.779 131 P CB 0.356 31.860 31.700 -0.327 0.000 0.780 132 L N -1.291 119.799 121.223 -0.222 0.000 2.509 132 L HA 0.200 4.888 4.340 0.581 0.000 0.222 132 L C 1.393 178.104 176.870 -0.265 0.000 1.123 132 L CA -0.334 54.392 54.840 -0.189 0.000 0.856 132 L CB -0.591 41.402 42.059 -0.110 0.000 0.985 132 L HN -0.138 nan 8.230 nan 0.000 0.456 133 A N 0.633 123.348 122.820 -0.175 0.000 2.531 133 A HA 0.412 5.081 4.320 0.581 0.000 0.236 133 A C 0.797 178.256 177.584 -0.208 0.000 1.062 133 A CA 0.523 52.505 52.037 -0.091 0.000 0.760 133 A CB 0.006 18.994 19.000 -0.019 0.000 0.995 133 A HN 0.269 nan 8.150 nan 0.000 0.501 134 G N 0.079 108.757 108.800 -0.203 0.000 2.532 134 G HA2 0.430 4.739 3.960 0.581 0.000 0.291 134 G HA3 0.430 4.739 3.960 0.581 0.000 0.291 134 G C 0.964 175.776 174.900 -0.146 0.000 1.349 134 G CA -0.376 44.591 45.100 -0.222 0.000 1.038 134 G HN 0.650 nan 8.290 nan 0.000 0.518 135 I N -0.259 120.260 120.570 -0.085 0.000 2.163 135 I HA -0.204 4.315 4.170 0.581 0.000 0.243 135 I C 2.617 178.723 176.117 -0.018 0.000 1.085 135 I CA 1.164 62.474 61.300 0.016 0.000 1.347 135 I CB -0.216 37.786 38.000 0.004 0.000 1.044 135 I HN 0.381 nan 8.210 nan 0.000 0.408 136 I N 1.064 121.556 120.570 -0.129 0.000 2.113 136 I HA -0.190 4.329 4.170 0.581 0.000 0.238 136 I C -0.261 175.677 176.117 -0.297 0.000 1.070 136 I CA 1.464 62.623 61.300 -0.235 0.000 1.332 136 I CB -2.020 35.731 38.000 -0.415 0.000 1.044 136 I HN 0.185 nan 8.210 nan 0.000 0.402 137 P HA -0.159 nan 4.420 nan 0.000 0.218 137 P C 1.456 178.588 177.300 -0.281 0.000 1.148 137 P CA 1.618 64.341 63.100 -0.628 0.000 0.822 137 P CB -0.152 30.697 31.700 -1.418 0.000 0.784 138 R N -0.488 119.863 120.500 -0.248 0.000 2.066 138 R HA -0.027 4.662 4.340 0.581 0.000 0.232 138 R C 2.513 178.757 176.300 -0.093 0.000 1.131 138 R CA 1.887 57.829 56.100 -0.264 0.000 0.955 138 R CB -1.274 28.727 30.300 -0.498 0.000 0.851 138 R HN 0.179 nan 8.270 nan 0.000 0.432 139 T N 1.802 116.423 114.554 0.113 0.000 2.788 139 T HA -0.088 4.611 4.350 0.581 0.000 0.268 139 T C 1.878 176.617 174.700 0.064 0.000 1.044 139 T CA 1.015 63.241 62.100 0.210 0.000 1.139 139 T CB -0.148 68.817 68.868 0.161 0.000 0.867 139 T HN 0.113 nan 8.240 nan 0.000 0.454 140 L N 0.422 121.663 121.223 0.029 0.000 1.994 140 L HA -0.159 4.530 4.340 0.581 0.000 0.208 140 L C 2.743 179.640 176.870 0.046 0.000 1.071 140 L CA 1.720 56.568 54.840 0.012 0.000 0.745 140 L CB -0.810 41.275 42.059 0.044 0.000 0.892 140 L HN 0.431 nan 8.230 nan 0.000 0.431 141 H N 0.121 119.192 119.070 0.001 0.000 2.353 141 H HA -0.168 4.722 4.556 0.557 0.000 0.300 141 H C 2.104 177.452 175.328 0.033 0.000 1.090 141 H CA 1.525 57.594 56.048 0.035 0.000 1.327 141 H CB 0.224 30.009 29.762 0.040 0.000 1.383 141 H HN 0.339 nan 8.280 nan 0.000 0.508 142 Q N 0.588 120.389 119.800 0.002 0.000 2.167 142 Q HA -0.046 4.643 4.340 0.581 0.000 0.202 142 Q C 2.785 178.713 176.000 -0.120 0.000 0.970 142 Q CA 0.617 56.393 55.803 -0.045 0.000 0.855 142 Q CB -0.036 28.773 28.738 0.119 0.000 0.911 142 Q HN 0.599 nan 8.270 nan 0.000 0.438 143 I N -0.124 120.340 120.570 -0.176 0.000 2.142 143 I HA -0.283 4.236 4.170 0.581 0.000 0.240 143 I C 1.839 177.685 176.117 -0.451 0.000 1.078 143 I CA 1.242 62.337 61.300 -0.341 0.000 1.343 143 I CB -0.313 37.400 38.000 -0.478 0.000 1.046 143 I HN 0.077 nan 8.210 nan 0.000 0.405 144 F N 0.990 120.788 119.950 -0.253 0.000 2.146 144 F HA -0.174 4.703 4.527 0.584 0.000 0.298 144 F C 2.628 178.281 175.800 -0.244 0.000 1.096 144 F CA 1.097 58.942 58.000 -0.259 0.000 1.275 144 F CB -0.629 38.282 39.000 -0.149 0.000 1.008 144 F HN 0.029 nan 8.300 nan 0.000 0.480 145 E N 0.778 120.919 120.200 -0.098 0.000 2.031 145 E HA -0.189 4.510 4.350 0.581 0.000 0.193 145 E C 2.138 178.683 176.600 -0.093 0.000 0.994 145 E CA 1.237 57.566 56.400 -0.118 0.000 0.800 145 E CB -0.484 29.093 29.700 -0.205 0.000 0.752 145 E HN 0.414 nan 8.360 nan 0.000 0.447 146 K N 0.226 120.552 120.400 -0.124 0.000 2.026 146 K HA -0.132 4.537 4.320 0.581 0.000 0.208 146 K C 2.228 178.736 176.600 -0.152 0.000 1.048 146 K CA 0.792 57.012 56.287 -0.111 0.000 0.929 146 K CB -0.200 32.235 32.500 -0.108 0.000 0.713 146 K HN -0.024 nan 8.250 nan 0.000 0.439 147 L N 1.102 122.144 121.223 -0.302 0.000 2.012 147 L HA -0.182 4.507 4.340 0.581 0.000 0.210 147 L C 2.324 179.095 176.870 -0.165 0.000 1.073 147 L CA 1.870 56.435 54.840 -0.459 0.000 0.748 147 L CB -1.076 40.191 42.059 -1.321 0.000 0.891 147 L HN 0.196 nan 8.230 nan 0.000 0.431 148 T N -1.091 113.438 114.554 -0.041 0.000 2.788 148 T HA -0.164 4.535 4.350 0.581 0.000 0.268 148 T C 1.467 176.216 174.700 0.082 0.000 1.044 148 T CA 1.417 63.609 62.100 0.153 0.000 1.139 148 T CB -0.229 68.731 68.868 0.154 0.000 0.867 148 T HN 0.276 nan 8.240 nan 0.000 0.454 149 D N 0.925 121.339 120.400 0.024 0.000 2.144 149 D HA -0.071 4.918 4.640 0.581 0.000 0.200 149 D C 2.137 178.451 176.300 0.024 0.000 0.978 149 D CA 0.568 54.580 54.000 0.021 0.000 0.833 149 D CB -0.451 40.351 40.800 0.003 0.000 0.961 149 D HN 0.333 nan 8.370 nan 0.000 0.470 150 N N 0.033 118.740 118.700 0.013 0.000 2.244 150 N HA -0.152 4.937 4.740 0.581 0.000 0.183 150 N C 1.463 177.004 175.510 0.050 0.000 1.016 150 N CA 1.815 54.877 53.050 0.020 0.000 0.866 150 N CB 0.350 38.834 38.487 -0.004 0.000 0.980 150 N HN 0.262 nan 8.380 nan 0.000 0.430 151 G N -0.189 108.663 108.800 0.088 0.000 2.241 151 G HA2 -0.273 4.036 3.960 0.581 0.000 0.244 151 G HA3 -0.273 4.036 3.960 0.581 0.000 0.244 151 G C 0.374 175.350 174.900 0.128 0.000 0.998 151 G CA 0.777 45.938 45.100 0.102 0.000 0.621 151 G HN 0.624 nan 8.290 nan 0.000 0.519 152 T N 0.677 115.315 114.554 0.140 0.000 2.855 152 T HA 0.322 5.021 4.350 0.581 0.000 0.322 152 T C 0.374 175.210 174.700 0.227 0.000 1.088 152 T CA 0.858 63.049 62.100 0.152 0.000 1.104 152 T CB 0.627 69.576 68.868 0.136 0.000 0.996 152 T HN 0.359 nan 8.240 nan 0.000 0.549 153 E N 2.354 122.636 120.200 0.136 0.000 2.194 153 E HA 0.444 5.142 4.350 0.581 0.000 0.284 153 E C -0.679 176.000 176.600 0.131 0.000 1.035 153 E CA -0.517 55.917 56.400 0.057 0.000 0.836 153 E CB 0.300 30.006 29.700 0.012 0.000 1.070 153 E HN 0.494 nan 8.360 nan 0.000 0.401 154 F N 0.940 120.918 119.950 0.046 0.000 2.629 154 F HA 0.699 5.585 4.527 0.598 0.000 0.316 154 F C -0.778 175.061 175.800 0.065 0.000 1.081 154 F CA -1.134 56.894 58.000 0.048 0.000 0.954 154 F CB 1.702 40.715 39.000 0.021 0.000 1.337 154 F HN 0.157 nan 8.300 nan 0.000 0.474 155 S N 1.056 116.933 115.700 0.295 0.000 2.575 155 S HA 0.771 5.590 4.470 0.581 0.000 0.278 155 S C -1.876 172.838 174.600 0.191 0.000 1.139 155 S CA -0.515 57.800 58.200 0.191 0.000 0.954 155 S CB 1.532 64.826 63.200 0.157 0.000 1.054 155 S HN 0.707 nan 8.310 nan 0.000 0.483 156 V N 4.896 124.901 119.914 0.152 0.000 2.495 156 V HA 0.620 5.089 4.120 0.581 0.000 0.298 156 V C -0.168 175.915 176.094 -0.019 0.000 1.031 156 V CA -0.722 61.590 62.300 0.020 0.000 0.871 156 V CB 1.673 33.476 31.823 -0.034 0.000 0.988 156 V HN 0.834 nan 8.190 nan 0.000 0.432 157 K N 3.474 123.827 120.400 -0.078 0.000 2.397 157 K HA 0.804 5.473 4.320 0.581 0.000 0.253 157 K C -1.151 175.372 176.600 -0.127 0.000 0.932 157 K CA -0.550 55.692 56.287 -0.075 0.000 0.795 157 K CB 2.229 34.692 32.500 -0.062 0.000 1.159 157 K HN 0.642 nan 8.250 nan 0.000 0.424 158 V N -0.122 119.718 119.914 -0.124 0.000 2.960 158 V HA 0.856 5.325 4.120 0.581 0.000 0.315 158 V C -0.861 175.089 176.094 -0.240 0.000 1.087 158 V CA -0.589 61.554 62.300 -0.262 0.000 0.982 158 V CB 1.605 33.302 31.823 -0.211 0.000 1.039 158 V HN 0.870 nan 8.190 nan 0.000 0.437 159 S N 2.884 118.349 115.700 -0.392 0.000 2.537 159 S HA 0.845 5.664 4.470 0.581 0.000 0.270 159 S C -1.489 172.972 174.600 -0.232 0.000 1.142 159 S CA -0.699 57.373 58.200 -0.213 0.000 0.870 159 S CB 1.766 64.885 63.200 -0.135 0.000 1.112 159 S HN 1.844 nan 8.310 nan 0.000 0.466 160 L N 2.673 123.882 121.223 -0.023 0.000 2.476 160 L HA 0.861 5.550 4.340 0.581 0.000 0.269 160 L C -1.738 175.196 176.870 0.107 0.000 0.965 160 L CA -0.490 54.413 54.840 0.104 0.000 0.845 160 L CB 1.563 43.781 42.059 0.265 0.000 1.259 160 L HN 1.026 nan 8.230 nan 0.000 0.403 161 L N 1.920 123.211 121.223 0.114 0.000 2.359 161 L HA 0.976 5.665 4.340 0.581 0.000 0.256 161 L C -1.083 175.879 176.870 0.153 0.000 1.026 161 L CA -0.468 54.447 54.840 0.124 0.000 0.828 161 L CB 2.127 44.238 42.059 0.087 0.000 1.406 161 L HN 0.706 nan 8.230 nan 0.000 0.413 162 E N 0.724 121.038 120.200 0.190 0.000 2.317 162 E HA 0.672 5.370 4.350 0.581 0.000 0.270 162 E C -1.326 175.429 176.600 0.258 0.000 0.885 162 E CA -0.862 55.664 56.400 0.211 0.000 0.760 162 E CB 2.614 32.429 29.700 0.192 0.000 1.227 162 E HN 0.637 nan 8.360 nan 0.000 0.434 163 I N 2.956 123.669 120.570 0.239 0.000 2.307 163 I HA 0.195 4.714 4.170 0.581 0.000 0.287 163 I C -1.199 175.059 176.117 0.234 0.000 1.054 163 I CA -0.847 60.592 61.300 0.231 0.000 1.218 163 I CB 0.209 38.352 38.000 0.238 0.000 1.398 163 I HN 0.532 nan 8.210 nan 0.000 0.475 164 Y N 6.898 127.320 120.300 0.204 0.000 2.342 164 Y HA 0.283 5.181 4.550 0.580 0.000 0.338 164 Y C 0.622 176.615 175.900 0.155 0.000 0.965 164 Y CA -0.846 57.340 58.100 0.145 0.000 1.159 164 Y CB 0.581 39.133 38.460 0.154 0.000 1.157 164 Y HN 0.609 nan 8.280 nan 0.000 0.486 165 N N 5.729 124.232 118.700 -0.328 0.000 2.688 165 N HA -0.231 4.858 4.740 0.581 0.000 0.258 165 N C -0.816 174.668 175.510 -0.043 0.000 1.016 165 N CA 0.682 53.583 53.050 -0.248 0.000 0.747 165 N CB -0.339 37.924 38.487 -0.373 0.000 0.895 165 N HN 0.712 nan 8.380 nan 0.000 0.543 166 E N -1.590 118.608 120.200 -0.003 0.000 2.539 166 E HA -0.230 4.469 4.350 0.581 0.000 0.253 166 E C -0.454 176.153 176.600 0.013 0.000 1.145 166 E CA 1.416 57.826 56.400 0.016 0.000 0.738 166 E CB -1.007 28.691 29.700 -0.005 0.000 1.308 166 E HN 0.732 nan 8.360 nan 0.000 0.409 167 E N -0.659 119.573 120.200 0.054 0.000 2.367 167 E HA 0.514 5.212 4.350 0.581 0.000 0.273 167 E C -0.626 175.914 176.600 -0.101 0.000 0.903 167 E CA -1.041 55.325 56.400 -0.056 0.000 0.764 167 E CB 1.355 31.029 29.700 -0.043 0.000 1.252 167 E HN -0.143 nan 8.360 nan 0.000 0.446 168 L N 1.996 123.024 121.223 -0.324 0.000 2.317 168 L HA 0.521 5.209 4.340 0.581 0.000 0.281 168 L C -0.942 175.617 176.870 -0.518 0.000 1.024 168 L CA -0.088 54.613 54.840 -0.232 0.000 0.810 168 L CB 0.286 42.267 42.059 -0.131 0.000 1.240 168 L HN 0.419 nan 8.230 nan 0.000 0.427 169 F N 0.571 120.554 119.950 0.054 0.000 2.556 169 F HA 0.333 5.208 4.527 0.580 0.000 0.314 169 F C 0.135 175.957 175.800 0.038 0.000 1.106 169 F CA -0.975 57.048 58.000 0.038 0.000 0.911 169 F CB 1.718 40.732 39.000 0.022 0.000 1.190 169 F HN 0.388 nan 8.300 nan 0.000 0.448 170 D N 3.301 123.818 120.400 0.195 0.000 2.312 170 D HA 0.197 5.186 4.640 0.581 0.000 0.252 170 D C 0.451 176.830 176.300 0.133 0.000 1.150 170 D CA 0.141 54.218 54.000 0.129 0.000 0.870 170 D CB 1.202 42.056 40.800 0.090 0.000 1.153 170 D HN 0.604 nan 8.370 nan 0.000 0.457 171 L N 3.738 125.033 121.223 0.120 0.000 2.592 171 L HA 0.121 4.810 4.340 0.581 0.000 0.227 171 L C 1.448 178.378 176.870 0.101 0.000 1.127 171 L CA 0.077 54.981 54.840 0.107 0.000 0.884 171 L CB 0.229 42.359 42.059 0.118 0.000 1.065 171 L HN 0.377 nan 8.230 nan 0.000 0.457 172 L N -1.569 119.711 121.223 0.095 0.000 2.858 172 L HA 0.200 4.889 4.340 0.581 0.000 0.251 172 L C 0.729 177.643 176.870 0.073 0.000 1.149 172 L CA -0.265 54.629 54.840 0.089 0.000 0.955 172 L CB 0.010 42.122 42.059 0.089 0.000 1.289 172 L HN 0.212 nan 8.230 nan 0.000 0.542 173 N N 2.345 121.087 118.700 0.069 0.000 2.273 173 N HA -0.011 5.078 4.740 0.581 0.000 0.227 173 N C -1.591 173.951 175.510 0.055 0.000 1.292 173 N CA -0.367 52.719 53.050 0.060 0.000 0.875 173 N CB 0.591 39.117 38.487 0.064 0.000 1.105 173 N HN -0.010 nan 8.380 nan 0.000 0.434 174 P HA 0.049 nan 4.420 nan 0.000 0.263 174 P C -0.697 176.625 177.300 0.038 0.000 1.386 174 P CA 0.297 63.423 63.100 0.043 0.000 0.797 174 P CB -0.053 31.670 31.700 0.038 0.000 1.381 175 S N -0.950 114.773 115.700 0.039 0.000 3.698 175 S HA -0.147 4.671 4.470 0.581 0.000 0.338 175 S C 1.342 175.959 174.600 0.028 0.000 1.089 175 S CA 0.853 59.071 58.200 0.031 0.000 0.991 175 S CB -2.267 60.949 63.200 0.026 0.000 0.909 175 S HN 0.663 nan 8.310 nan 0.000 0.485 176 S N -0.586 115.133 115.700 0.032 0.000 2.388 176 S HA 0.173 4.992 4.470 0.581 0.000 0.223 176 S C 0.381 175.000 174.600 0.030 0.000 1.034 176 S CA 0.497 58.715 58.200 0.030 0.000 0.963 176 S CB 0.121 63.341 63.200 0.032 0.000 0.827 176 S HN 0.539 nan 8.310 nan 0.000 0.481 177 D N -0.835 119.588 120.400 0.039 0.000 2.414 177 D HA 0.666 5.655 4.640 0.581 0.000 0.241 177 D C 0.349 176.672 176.300 0.039 0.000 1.008 177 D CA -0.592 53.434 54.000 0.043 0.000 1.001 177 D CB 2.265 43.101 40.800 0.059 0.000 1.277 177 D HN -0.019 nan 8.370 nan 0.000 0.538 178 V N -0.795 119.140 119.914 0.035 0.000 3.368 178 V HA 0.115 4.584 4.120 0.581 0.000 0.255 178 V C 0.840 176.948 176.094 0.023 0.000 1.466 178 V CA 0.074 62.377 62.300 0.005 0.000 1.095 178 V CB 1.101 32.913 31.823 -0.017 0.000 0.899 178 V HN 0.514 nan 8.190 nan 0.000 0.440 179 S N 0.802 116.546 115.700 0.074 0.000 2.525 179 S HA 0.279 5.098 4.470 0.581 0.000 0.242 179 S C 0.003 174.714 174.600 0.184 0.000 1.164 179 S CA -0.347 57.933 58.200 0.133 0.000 1.154 179 S CB -0.259 62.993 63.200 0.087 0.000 0.875 179 S HN 0.580 nan 8.310 nan 0.000 0.482 180 E N 2.657 122.988 120.200 0.218 0.000 2.092 180 E HA 0.285 4.984 4.350 0.581 0.000 0.271 180 E C -0.223 176.470 176.600 0.155 0.000 0.919 180 E CA -0.785 55.709 56.400 0.157 0.000 0.760 180 E CB 0.458 30.224 29.700 0.110 0.000 1.106 180 E HN 0.370 nan 8.360 nan 0.000 0.408 181 R N 5.418 125.899 120.500 -0.031 0.000 2.265 181 R HA 0.340 5.029 4.340 0.581 0.000 0.328 181 R C -0.281 175.876 176.300 -0.238 0.000 0.969 181 R CA -0.666 55.205 56.100 -0.383 0.000 0.832 181 R CB 0.200 30.171 30.300 -0.550 0.000 1.139 181 R HN 0.430 nan 8.270 nan 0.000 0.457 182 L N 2.268 123.354 121.223 -0.227 0.000 2.472 182 L HA 0.006 4.694 4.340 0.581 0.000 0.273 182 L C 0.889 177.678 176.870 -0.135 0.000 1.254 182 L CA 0.126 54.897 54.840 -0.115 0.000 0.823 182 L CB 0.034 42.047 42.059 -0.077 0.000 1.096 182 L HN 0.600 nan 8.230 nan 0.000 0.521 183 Q N 2.025 121.780 119.800 -0.076 0.000 2.397 183 Q HA 0.609 5.297 4.340 0.581 0.000 0.275 183 Q C -1.077 174.827 176.000 -0.160 0.000 1.090 183 Q CA -0.881 54.830 55.803 -0.153 0.000 0.809 183 Q CB 2.712 31.367 28.738 -0.138 0.000 1.362 183 Q HN 0.728 nan 8.270 nan 0.000 0.431 184 M N 0.159 119.563 119.600 -0.325 0.000 2.528 184 M HA 0.820 5.648 4.480 0.581 0.000 0.321 184 M C -1.679 174.321 176.300 -0.500 0.000 1.153 184 M CA -0.643 54.522 55.300 -0.226 0.000 0.951 184 M CB 1.745 34.274 32.600 -0.119 0.000 1.705 184 M HN 0.410 nan 8.290 nan 0.000 0.451 185 F N -0.520 119.416 119.950 -0.024 0.000 2.588 185 F HA 0.468 5.343 4.527 0.580 0.000 0.314 185 F C -0.310 175.477 175.800 -0.022 0.000 1.069 185 F CA -0.684 57.303 58.000 -0.021 0.000 0.931 185 F CB 1.330 40.319 39.000 -0.018 0.000 1.260 185 F HN 0.571 nan 8.300 nan 0.000 0.465 186 D N 1.125 121.619 120.400 0.157 0.000 2.458 186 D HA -0.026 4.963 4.640 0.581 0.000 0.243 186 D C -0.302 176.045 176.300 0.078 0.000 1.146 186 D CA 0.265 54.312 54.000 0.077 0.000 0.877 186 D CB 0.522 41.354 40.800 0.053 0.000 1.176 186 D HN 0.371 nan 8.370 nan 0.000 0.461 187 D N 2.684 123.108 120.400 0.040 0.000 2.382 187 D HA 0.012 5.001 4.640 0.581 0.000 0.259 187 D C -1.626 174.683 176.300 0.015 0.000 1.224 187 D CA -1.490 52.526 54.000 0.026 0.000 0.894 187 D CB 1.295 42.100 40.800 0.008 0.000 1.127 187 D HN 0.045 nan 8.370 nan 0.000 0.487 188 P HA -0.062 nan 4.420 nan 0.000 0.217 188 P C 1.066 178.364 177.300 -0.003 0.000 1.150 188 P CA 1.078 64.178 63.100 0.000 0.000 0.832 188 P CB 0.334 32.027 31.700 -0.011 0.000 0.787 189 R N -1.518 118.980 120.500 -0.004 0.000 2.210 189 R HA 0.135 4.824 4.340 0.581 0.000 0.203 189 R C 0.366 176.663 176.300 -0.005 0.000 1.010 189 R CA 0.436 56.533 56.100 -0.005 0.000 1.008 189 R CB -0.229 30.068 30.300 -0.006 0.000 0.923 189 R HN 0.325 nan 8.270 nan 0.000 0.469 190 N N 2.038 120.735 118.700 -0.005 0.000 2.476 190 N HA 0.055 5.144 4.740 0.581 0.000 0.257 190 N C 0.358 175.859 175.510 -0.015 0.000 0.970 190 N CA -0.336 52.707 53.050 -0.011 0.000 0.938 190 N CB 1.291 39.770 38.487 -0.014 0.000 1.144 190 N HN -0.008 nan 8.380 nan 0.000 0.500 191 K N 1.806 122.197 120.400 -0.016 0.000 2.504 191 K HA 0.021 4.689 4.320 0.581 0.000 0.195 191 K C 0.752 177.327 176.600 -0.042 0.000 1.036 191 K CA 0.778 57.054 56.287 -0.018 0.000 0.984 191 K CB 0.330 32.825 32.500 -0.008 0.000 0.788 191 K HN 0.414 nan 8.250 nan 0.000 0.488 192 R N 0.480 120.946 120.500 -0.057 0.000 2.344 192 R HA 0.201 4.890 4.340 0.581 0.000 0.209 192 R C 0.995 177.227 176.300 -0.113 0.000 0.886 192 R CA 0.552 56.587 56.100 -0.109 0.000 1.040 192 R CB 0.779 31.020 30.300 -0.099 0.000 1.114 192 R HN 0.292 nan 8.270 nan 0.000 0.547 193 G N 0.178 108.939 108.800 -0.065 0.000 2.568 193 G HA2 0.489 4.798 3.960 0.581 0.000 0.293 193 G HA3 0.489 4.798 3.960 0.581 0.000 0.293 193 G C -0.970 173.910 174.900 -0.034 0.000 1.347 193 G CA -0.209 44.860 45.100 -0.051 0.000 1.039 193 G HN -0.014 nan 8.290 nan 0.000 0.523 194 V N -1.059 118.844 119.914 -0.017 0.000 3.188 194 V HA 0.646 5.115 4.120 0.581 0.000 0.305 194 V C -1.582 174.528 176.094 0.026 0.000 1.232 194 V CA -0.955 61.349 62.300 0.006 0.000 1.043 194 V CB 2.204 34.020 31.823 -0.011 0.000 1.068 194 V HN 0.540 nan 8.190 nan 0.000 0.439 195 I N 4.615 125.225 120.570 0.067 0.000 2.436 195 I HA 0.485 5.003 4.170 0.581 0.000 0.289 195 I C -0.791 175.395 176.117 0.116 0.000 1.010 195 I CA -0.500 60.849 61.300 0.081 0.000 1.098 195 I CB 1.585 39.639 38.000 0.090 0.000 1.266 195 I HN 0.439 nan 8.210 nan 0.000 0.434 196 I N 6.287 126.900 120.570 0.073 0.000 2.306 196 I HA 0.227 4.746 4.170 0.581 0.000 0.288 196 I C 0.636 176.804 176.117 0.085 0.000 1.036 196 I CA -0.365 60.974 61.300 0.066 0.000 1.221 196 I CB 0.424 38.437 38.000 0.021 0.000 1.385 196 I HN 0.309 nan 8.210 nan 0.000 0.472 197 K N 4.613 125.103 120.400 0.150 0.000 2.368 197 K HA 0.329 4.997 4.320 0.581 0.000 0.282 197 K C 1.060 177.705 176.600 0.076 0.000 1.035 197 K CA 0.811 57.175 56.287 0.128 0.000 0.973 197 K CB 0.524 33.157 32.500 0.222 0.000 0.957 197 K HN 0.874 nan 8.250 nan 0.000 0.474 198 G N 2.898 111.728 108.800 0.049 0.000 2.159 198 G HA2 -0.254 4.054 3.960 0.581 0.000 0.256 198 G HA3 -0.254 4.054 3.960 0.581 0.000 0.256 198 G C -0.195 174.724 174.900 0.031 0.000 0.977 198 G CA 0.133 45.255 45.100 0.037 0.000 0.652 198 G HN 0.527 nan 8.290 nan 0.000 0.531 199 L N 1.876 123.116 121.223 0.028 0.000 2.369 199 L HA 0.484 5.173 4.340 0.581 0.000 0.279 199 L C 0.558 177.439 176.870 0.018 0.000 1.108 199 L CA -0.613 54.240 54.840 0.022 0.000 0.852 199 L CB 0.491 42.558 42.059 0.014 0.000 1.169 199 L HN 0.168 nan 8.230 nan 0.000 0.452 200 E N 5.126 125.340 120.200 0.023 0.000 2.406 200 E HA 0.021 4.720 4.350 0.581 0.000 0.258 200 E C -0.659 175.944 176.600 0.006 0.000 1.043 200 E CA 0.365 56.779 56.400 0.022 0.000 0.929 200 E CB 0.296 30.017 29.700 0.035 0.000 0.969 200 E HN 0.567 nan 8.360 nan 0.000 0.462 201 E N 4.005 124.206 120.200 0.002 0.000 2.102 201 E HA 0.305 5.004 4.350 0.581 0.000 0.263 201 E C -0.240 176.358 176.600 -0.003 0.000 0.894 201 E CA -0.366 56.025 56.400 -0.015 0.000 0.746 201 E CB 1.025 30.716 29.700 -0.014 0.000 1.129 201 E HN 0.360 nan 8.360 nan 0.000 0.416 202 I N 2.220 122.788 120.570 -0.004 0.000 2.331 202 I HA 0.152 4.670 4.170 0.581 0.000 0.292 202 I C 0.432 176.547 176.117 -0.004 0.000 0.998 202 I CA -0.463 60.845 61.300 0.013 0.000 1.267 202 I CB 1.435 39.458 38.000 0.038 0.000 1.386 202 I HN 0.262 nan 8.210 nan 0.000 0.476 203 T N 6.458 121.002 114.554 -0.015 0.000 2.794 203 T HA 0.363 5.062 4.350 0.581 0.000 0.296 203 T C -0.039 174.554 174.700 -0.177 0.000 0.949 203 T CA -0.436 61.613 62.100 -0.086 0.000 1.101 203 T CB 0.745 69.558 68.868 -0.090 0.000 0.905 203 T HN 0.430 nan 8.240 nan 0.000 0.516 204 V N 1.881 121.701 119.914 -0.156 0.000 2.628 204 V HA 0.548 5.016 4.120 0.581 0.000 0.306 204 V C -0.108 175.877 176.094 -0.181 0.000 1.045 204 V CA -0.768 61.475 62.300 -0.095 0.000 0.905 204 V CB 1.565 33.484 31.823 0.159 0.000 0.997 204 V HN 0.889 nan 8.190 nan 0.000 0.436 205 H N 2.296 121.396 119.070 0.051 0.000 2.740 205 H HA 0.374 5.279 4.556 0.582 0.000 0.265 205 H C 0.339 175.431 175.328 -0.393 0.000 0.978 205 H CA 0.495 56.528 56.048 -0.026 0.000 1.198 205 H CB 0.243 29.976 29.762 -0.047 0.000 1.467 205 H HN 0.934 nan 8.280 nan 0.000 0.511 206 N N -1.202 117.098 118.700 -0.667 0.000 3.116 206 N HA 0.052 5.141 4.740 0.581 0.000 0.244 206 N C 0.447 175.343 175.510 -1.024 0.000 1.485 206 N CA -0.823 51.510 53.050 -1.195 0.000 0.884 206 N CB 1.286 39.480 38.487 -0.488 0.000 1.415 206 N HN 0.021 nan 8.380 nan 0.000 0.524 207 K N -0.671 119.255 120.400 -0.791 0.000 2.032 207 K HA -0.182 4.487 4.320 0.581 0.000 0.209 207 K C 0.252 176.533 176.600 -0.531 0.000 1.048 207 K CA 1.802 57.768 56.287 -0.535 0.000 0.927 207 K CB -0.476 31.779 32.500 -0.410 0.000 0.712 207 K HN 0.492 nan 8.250 nan 0.000 0.441 208 D N 1.378 121.616 120.400 -0.270 0.000 2.133 208 D HA -0.190 4.798 4.640 0.581 0.000 0.195 208 D C 1.929 178.233 176.300 0.006 0.000 0.997 208 D CA 1.627 55.596 54.000 -0.052 0.000 0.840 208 D CB -0.126 40.670 40.800 -0.006 0.000 0.947 208 D HN 0.497 nan 8.370 nan 0.000 0.452 209 E N 0.289 120.463 120.200 -0.042 0.000 2.051 209 E HA -0.112 4.587 4.350 0.581 0.000 0.192 209 E C 2.242 178.893 176.600 0.086 0.000 0.991 209 E CA 0.399 56.823 56.400 0.040 0.000 0.799 209 E CB -0.015 29.717 29.700 0.053 0.000 0.748 209 E HN 0.020 nan 8.360 nan 0.000 0.449 210 V N 0.416 120.361 119.914 0.051 0.000 2.515 210 V HA -0.218 4.251 4.120 0.581 0.000 0.250 210 V C 1.669 177.893 176.094 0.218 0.000 1.058 210 V CA 1.486 63.870 62.300 0.140 0.000 1.064 210 V CB -0.368 31.564 31.823 0.182 0.000 0.675 210 V HN 0.272 nan 8.190 nan 0.000 0.461 211 Y N -0.157 120.216 120.300 0.123 0.000 2.200 211 Y HA -0.146 4.747 4.550 0.570 0.000 0.290 211 Y C 2.713 178.777 175.900 0.272 0.000 1.137 211 Y CA 1.314 59.525 58.100 0.184 0.000 1.163 211 Y CB -1.020 37.627 38.460 0.311 0.000 0.988 211 Y HN 0.269 nan 8.280 nan 0.000 0.518 212 Q N 0.449 120.465 119.800 0.360 0.000 2.061 212 Q HA -0.171 4.518 4.340 0.581 0.000 0.204 212 Q C 2.329 178.459 176.000 0.217 0.000 0.984 212 Q CA 1.594 57.544 55.803 0.246 0.000 0.846 212 Q CB -0.505 28.335 28.738 0.170 0.000 0.902 212 Q HN 0.528 nan 8.270 nan 0.000 0.421 213 I N 0.282 120.978 120.570 0.211 0.000 2.394 213 I HA -0.254 4.264 4.170 0.581 0.000 0.251 213 I C 2.397 178.647 176.117 0.222 0.000 1.136 213 I CA 0.468 61.884 61.300 0.193 0.000 1.425 213 I CB -0.221 37.889 38.000 0.184 0.000 1.079 213 I HN 0.174 nan 8.210 nan 0.000 0.425 214 L N 0.440 121.815 121.223 0.253 0.000 2.007 214 L HA -0.168 4.521 4.340 0.581 0.000 0.205 214 L C 2.751 179.761 176.870 0.233 0.000 1.073 214 L CA 1.421 56.387 54.840 0.210 0.000 0.744 214 L CB -0.358 41.755 42.059 0.089 0.000 0.898 214 L HN 0.172 nan 8.230 nan 0.000 0.435 215 E N 0.511 120.910 120.200 0.331 0.000 2.114 215 E HA -0.289 4.410 4.350 0.581 0.000 0.199 215 E C 2.093 178.768 176.600 0.126 0.000 1.008 215 E CA 1.576 58.112 56.400 0.226 0.000 0.810 215 E CB -0.064 29.721 29.700 0.143 0.000 0.739 215 E HN 0.492 nan 8.360 nan 0.000 0.456 216 K N -0.885 119.591 120.400 0.128 0.000 2.103 216 K HA -0.046 4.622 4.320 0.581 0.000 0.204 216 K C 2.198 178.855 176.600 0.094 0.000 1.052 216 K CA 0.990 57.332 56.287 0.092 0.000 0.945 216 K CB -0.224 32.330 32.500 0.091 0.000 0.722 216 K HN 0.121 nan 8.250 nan 0.000 0.443 217 G N 1.483 110.358 108.800 0.125 0.000 2.414 217 G HA2 -0.243 4.066 3.960 0.581 0.000 0.215 217 G HA3 -0.243 4.066 3.960 0.581 0.000 0.215 217 G C 1.683 176.647 174.900 0.107 0.000 1.188 217 G CA 0.894 46.071 45.100 0.128 0.000 0.783 217 G HN 0.326 nan 8.290 nan 0.000 0.537 218 A N 1.099 123.983 122.820 0.107 0.000 1.940 218 A HA 0.194 4.862 4.320 0.581 0.000 0.219 218 A C 2.731 180.349 177.584 0.056 0.000 1.176 218 A CA 2.355 54.441 52.037 0.081 0.000 0.631 218 A CB -0.661 18.387 19.000 0.080 0.000 0.814 218 A HN 0.836 nan 8.150 nan 0.000 0.446 219 A N -0.948 121.902 122.820 0.049 0.000 2.014 219 A HA -0.030 4.639 4.320 0.581 0.000 0.218 219 A C 2.017 179.615 177.584 0.024 0.000 1.163 219 A CA 1.338 53.391 52.037 0.026 0.000 0.652 219 A CB -0.201 18.809 19.000 0.017 0.000 0.808 219 A HN 0.352 nan 8.150 nan 0.000 0.449 220 K N -0.284 120.135 120.400 0.032 0.000 2.296 220 K HA -0.002 4.667 4.320 0.581 0.000 0.200 220 K C 0.838 177.436 176.600 -0.003 0.000 1.048 220 K CA -0.048 56.247 56.287 0.013 0.000 0.966 220 K CB -0.165 32.353 32.500 0.029 0.000 0.754 220 K HN 0.276 nan 8.250 nan 0.000 0.466 221 R N 2.691 123.207 120.500 0.026 0.000 2.502 221 R HA -0.024 4.665 4.340 0.581 0.000 0.292 221 R C -0.764 175.535 176.300 -0.002 0.000 0.998 221 R CA 0.643 56.760 56.100 0.028 0.000 1.056 221 R CB -0.177 30.161 30.300 0.063 0.000 0.939 221 R HN -0.041 nan 8.270 nan 0.000 0.411 222 T N 4.649 119.174 114.554 -0.049 0.000 2.758 222 T HA 0.033 4.731 4.350 0.581 0.000 0.281 222 T C -0.106 174.601 174.700 0.010 0.000 0.963 222 T CA 0.682 62.733 62.100 -0.081 0.000 1.201 222 T CB 0.130 68.879 68.868 -0.198 0.000 0.906 222 T HN 0.437 nan 8.240 nan 0.000 0.528 223 T N 2.836 117.404 114.554 0.024 0.000 2.886 223 T HA 0.716 5.415 4.350 0.581 0.000 0.292 223 T C -0.384 174.343 174.700 0.045 0.000 1.012 223 T CA -0.691 61.450 62.100 0.069 0.000 0.982 223 T CB 1.791 70.739 68.868 0.134 0.000 1.018 223 T HN 0.734 nan 8.240 nan 0.000 0.451 224 A N 1.775 124.610 122.820 0.026 0.000 2.566 224 A HA 0.969 5.638 4.320 0.581 0.000 0.292 224 A C -0.763 176.780 177.584 -0.068 0.000 1.112 224 A CA -0.927 51.097 52.037 -0.022 0.000 0.707 224 A CB 1.219 20.216 19.000 -0.004 0.000 1.302 224 A HN 1.072 nan 8.150 nan 0.000 0.409 225 A N 0.195 122.948 122.820 -0.112 0.000 2.304 225 A HA 0.846 5.515 4.320 0.581 0.000 0.301 225 A C 0.379 177.914 177.584 -0.081 0.000 1.132 225 A CA 0.366 52.318 52.037 -0.142 0.000 0.819 225 A CB 0.301 19.189 19.000 -0.187 0.000 1.094 225 A HN 2.195 nan 8.150 nan 0.000 0.492 226 T N -1.145 113.367 114.554 -0.071 0.000 2.787 226 T HA 0.483 5.182 4.350 0.581 0.000 0.297 226 T C 0.608 175.282 174.700 -0.044 0.000 1.221 226 T CA -0.649 61.424 62.100 -0.046 0.000 1.006 226 T CB 0.346 69.196 68.868 -0.031 0.000 1.328 226 T HN 0.322 nan 8.240 nan 0.000 0.509 227 L N 0.391 121.594 121.223 -0.033 0.000 2.275 227 L HA 0.009 4.698 4.340 0.581 0.000 0.215 227 L C 2.482 179.337 176.870 -0.025 0.000 1.119 227 L CA 0.763 55.586 54.840 -0.028 0.000 0.790 227 L CB -0.463 41.583 42.059 -0.021 0.000 0.919 227 L HN 0.586 nan 8.230 nan 0.000 0.443 228 M N -1.205 118.380 119.600 -0.024 0.000 2.357 228 M HA 0.065 4.894 4.480 0.581 0.000 0.266 228 M C 0.378 176.667 176.300 -0.017 0.000 1.095 228 M CA 0.821 56.109 55.300 -0.021 0.000 1.156 228 M CB -0.584 32.003 32.600 -0.021 0.000 1.365 228 M HN 0.131 nan 8.290 nan 0.000 0.447 229 N N -0.160 118.528 118.700 -0.019 0.000 2.519 229 N HA 0.404 5.492 4.740 0.581 0.000 0.291 229 N C -0.039 175.445 175.510 -0.042 0.000 1.107 229 N CA 0.125 53.171 53.050 -0.007 0.000 0.904 229 N CB 1.412 39.909 38.487 0.017 0.000 1.500 229 N HN 0.009 nan 8.380 nan 0.000 0.510 230 A N 2.761 125.538 122.820 -0.072 0.000 2.019 230 A HA -0.067 4.602 4.320 0.581 0.000 0.219 230 A C 0.092 177.406 177.584 -0.451 0.000 1.164 230 A CA 1.345 53.238 52.037 -0.240 0.000 0.644 230 A CB -0.308 18.545 19.000 -0.244 0.000 0.805 230 A HN 0.622 nan 8.150 nan 0.000 0.449 231 Y N -0.187 120.118 120.300 0.008 0.000 2.557 231 Y HA 0.390 5.289 4.550 0.583 0.000 0.352 231 Y C 0.759 176.671 175.900 0.019 0.000 0.918 231 Y CA -0.740 57.368 58.100 0.013 0.000 1.232 231 Y CB 0.283 38.754 38.460 0.019 0.000 1.235 231 Y HN 0.137 nan 8.280 nan 0.000 0.596 232 S N 0.476 116.225 115.700 0.081 0.000 2.564 232 S HA 0.279 5.098 4.470 0.581 0.000 0.278 232 S C 0.426 175.071 174.600 0.076 0.000 1.333 232 S CA -0.275 57.964 58.200 0.065 0.000 1.048 232 S CB 0.486 63.699 63.200 0.022 0.000 0.900 232 S HN 0.359 nan 8.310 nan 0.000 0.505 233 S N 4.034 119.778 115.700 0.073 0.000 2.465 233 S HA 0.306 5.124 4.470 0.581 0.000 0.279 233 S C 0.802 175.431 174.600 0.048 0.000 1.201 233 S CA -0.716 57.527 58.200 0.072 0.000 1.053 233 S CB 0.520 63.769 63.200 0.082 0.000 0.953 233 S HN 0.596 nan 8.310 nan 0.000 0.488 234 R N 1.810 122.350 120.500 0.066 0.000 2.426 234 R HA 0.183 4.872 4.340 0.581 0.000 0.263 234 R C 0.221 176.576 176.300 0.091 0.000 0.961 234 R CA -0.033 56.117 56.100 0.083 0.000 1.086 234 R CB -0.519 29.883 30.300 0.170 0.000 1.186 234 R HN 0.721 nan 8.270 nan 0.000 0.537 235 S N -0.972 114.740 115.700 0.019 0.000 2.611 235 S HA 0.346 5.165 4.470 0.581 0.000 0.268 235 S C -1.050 173.500 174.600 -0.083 0.000 1.156 235 S CA -1.034 57.137 58.200 -0.048 0.000 0.817 235 S CB 1.672 64.971 63.200 0.164 0.000 1.122 235 S HN 0.177 nan 8.310 nan 0.000 0.466 236 H N 1.817 120.956 119.070 0.114 0.000 2.562 236 H HA 0.609 5.514 4.556 0.581 0.000 0.314 236 H C 0.145 175.536 175.328 0.105 0.000 1.079 236 H CA -0.171 55.931 56.048 0.089 0.000 1.349 236 H CB 1.234 31.027 29.762 0.052 0.000 1.432 236 H HN 0.809 nan 8.280 nan 0.000 0.479 237 S N 2.090 117.920 115.700 0.217 0.000 2.462 237 S HA 0.485 5.304 4.470 0.581 0.000 0.294 237 S C -0.138 174.569 174.600 0.178 0.000 1.144 237 S CA -0.844 57.465 58.200 0.183 0.000 1.088 237 S CB 1.414 64.711 63.200 0.161 0.000 1.009 237 S HN 0.269 nan 8.310 nan 0.000 0.484 238 V N 4.344 124.358 119.914 0.167 0.000 2.326 238 V HA 0.408 4.877 4.120 0.581 0.000 0.281 238 V C -0.921 175.276 176.094 0.171 0.000 1.015 238 V CA -0.618 61.769 62.300 0.146 0.000 0.823 238 V CB 0.357 32.233 31.823 0.088 0.000 1.009 238 V HN 0.917 nan 8.190 nan 0.000 0.436 239 F N 3.936 123.917 119.950 0.052 0.000 2.405 239 F HA 0.631 5.504 4.527 0.577 0.000 0.355 239 F C 0.482 176.296 175.800 0.023 0.000 1.121 239 F CA 0.246 58.269 58.000 0.039 0.000 1.112 239 F CB 1.209 40.230 39.000 0.035 0.000 1.126 239 F HN 0.419 nan 8.300 nan 0.000 0.481 240 S N 5.382 120.766 115.700 -0.526 0.000 2.519 240 S HA 0.591 5.410 4.470 0.581 0.000 0.309 240 S C -0.911 173.398 174.600 -0.485 0.000 1.100 240 S CA -0.786 57.201 58.200 -0.355 0.000 1.059 240 S CB 1.539 64.628 63.200 -0.186 0.000 1.008 240 S HN 0.607 nan 8.310 nan 0.000 0.478 241 V N 1.207 120.948 119.914 -0.288 0.000 2.459 241 V HA 0.820 5.289 4.120 0.581 0.000 0.295 241 V C -0.330 175.657 176.094 -0.179 0.000 1.029 241 V CA -0.380 61.782 62.300 -0.230 0.000 0.874 241 V CB 1.384 33.140 31.823 -0.112 0.000 0.985 241 V HN 0.695 nan 8.190 nan 0.000 0.438 242 T N 6.571 121.004 114.554 -0.201 0.000 2.812 242 T HA 0.705 5.403 4.350 0.581 0.000 0.282 242 T C -0.356 174.158 174.700 -0.309 0.000 0.990 242 T CA -0.124 61.833 62.100 -0.239 0.000 0.960 242 T CB 1.122 69.840 68.868 -0.250 0.000 0.948 242 T HN 0.679 nan 8.240 nan 0.000 0.438 243 I N 3.803 124.191 120.570 -0.302 0.000 2.410 243 I HA 0.326 4.845 4.170 0.581 0.000 0.286 243 I C -0.304 175.669 176.117 -0.240 0.000 1.009 243 I CA -0.985 60.166 61.300 -0.248 0.000 1.111 243 I CB 1.200 39.098 38.000 -0.170 0.000 1.262 243 I HN 0.505 nan 8.210 nan 0.000 0.443 244 H N 7.566 126.653 119.070 0.029 0.000 2.552 244 H HA 0.551 5.458 4.556 0.585 0.000 0.311 244 H C -0.605 174.765 175.328 0.069 0.000 1.071 244 H CA -0.348 55.718 56.048 0.031 0.000 1.307 244 H CB 1.547 31.323 29.762 0.023 0.000 1.416 244 H HN 0.447 nan 8.280 nan 0.000 0.464 245 M N 2.867 122.563 119.600 0.161 0.000 2.321 245 M HA 0.334 5.162 4.480 0.581 0.000 0.315 245 M C -0.249 176.107 176.300 0.092 0.000 1.052 245 M CA -0.493 54.887 55.300 0.133 0.000 0.936 245 M CB 2.668 35.317 32.600 0.082 0.000 1.639 245 M HN 0.333 nan 8.290 nan 0.000 0.433 246 K N 3.396 123.848 120.400 0.086 0.000 2.471 246 K HA 0.508 5.176 4.320 0.581 0.000 0.252 246 K C -1.500 175.128 176.600 0.047 0.000 0.938 246 K CA -0.397 55.920 56.287 0.049 0.000 0.796 246 K CB 2.010 34.529 32.500 0.032 0.000 1.161 246 K HN 0.810 nan 8.250 nan 0.000 0.425 247 E N 2.065 122.284 120.200 0.032 0.000 2.383 247 E HA 0.353 5.052 4.350 0.581 0.000 0.275 247 E C -1.404 175.206 176.600 0.017 0.000 0.918 247 E CA -0.933 55.485 56.400 0.030 0.000 0.764 247 E CB 2.069 31.789 29.700 0.034 0.000 1.252 247 E HN 0.343 nan 8.360 nan 0.000 0.449 248 T N 2.213 116.776 114.554 0.015 0.000 2.770 248 T HA 0.354 5.053 4.350 0.581 0.000 0.283 248 T C -0.071 174.635 174.700 0.010 0.000 0.988 248 T CA -0.450 61.656 62.100 0.010 0.000 0.957 248 T CB 1.201 70.074 68.868 0.007 0.000 0.930 248 T HN 0.607 nan 8.240 nan 0.000 0.443 249 T N 0.676 115.235 114.554 0.007 0.000 2.788 249 T HA 0.316 5.015 4.350 0.581 0.000 0.280 249 T C 1.416 176.120 174.700 0.006 0.000 0.984 249 T CA -0.740 61.364 62.100 0.007 0.000 0.972 249 T CB 0.423 69.294 68.868 0.005 0.000 1.039 249 T HN 0.272 nan 8.240 nan 0.000 0.530 250 I N 0.459 121.033 120.570 0.007 0.000 3.010 250 I HA -0.026 4.493 4.170 0.581 0.000 0.271 250 I C 0.888 177.007 176.117 0.004 0.000 1.293 250 I CA 1.007 62.310 61.300 0.006 0.000 1.452 250 I CB -0.723 37.280 38.000 0.006 0.000 1.082 250 I HN 0.550 nan 8.210 nan 0.000 0.484 251 D N 0.215 120.617 120.400 0.003 0.000 2.339 251 D HA 0.247 5.236 4.640 0.581 0.000 0.217 251 D C 1.820 178.120 176.300 0.001 0.000 1.050 251 D CA 0.942 54.944 54.000 0.002 0.000 0.856 251 D CB 0.230 41.031 40.800 0.001 0.000 0.922 251 D HN 0.364 nan 8.370 nan 0.000 0.518 252 G N 0.883 109.684 108.800 0.002 0.000 2.199 252 G HA2 -0.280 4.029 3.960 0.581 0.000 0.254 252 G HA3 -0.280 4.029 3.960 0.581 0.000 0.254 252 G C 0.152 175.052 174.900 0.000 0.000 0.982 252 G CA -0.194 44.906 45.100 0.001 0.000 0.632 252 G HN 0.371 nan 8.290 nan 0.000 0.529 253 E N 1.027 121.227 120.200 0.000 0.000 2.338 253 E HA 0.383 5.082 4.350 0.581 0.000 0.272 253 E C -0.119 176.481 176.600 -0.000 0.000 1.029 253 E CA -0.148 56.251 56.400 -0.001 0.000 0.872 253 E CB 0.795 30.494 29.700 -0.002 0.000 1.015 253 E HN 0.511 nan 8.360 nan 0.000 0.417 254 E N 2.993 123.192 120.200 -0.002 0.000 2.146 254 E HA 0.274 4.973 4.350 0.581 0.000 0.282 254 E C -0.641 175.958 176.600 -0.002 0.000 0.989 254 E CA -0.288 56.112 56.400 -0.000 0.000 0.799 254 E CB 1.026 30.724 29.700 -0.002 0.000 1.088 254 E HN 0.233 nan 8.360 nan 0.000 0.397 255 L N 3.018 124.242 121.223 0.001 0.000 2.317 255 L HA 0.502 5.191 4.340 0.581 0.000 0.281 255 L C -0.619 176.253 176.870 0.004 0.000 1.024 255 L CA -1.078 53.761 54.840 -0.002 0.000 0.810 255 L CB 1.680 43.736 42.059 -0.003 0.000 1.240 255 L HN 0.259 nan 8.230 nan 0.000 0.427 256 V N 3.353 123.267 119.914 -0.000 0.000 2.380 256 V HA 0.338 4.807 4.120 0.581 0.000 0.286 256 V C -0.314 175.784 176.094 0.007 0.000 1.015 256 V CA -0.776 61.529 62.300 0.009 0.000 0.834 256 V CB 1.344 33.168 31.823 0.001 0.000 1.009 256 V HN 0.759 nan 8.190 nan 0.000 0.428 257 K N 5.076 125.484 120.400 0.014 0.000 2.267 257 K HA 0.867 5.536 4.320 0.581 0.000 0.246 257 K C -1.280 175.339 176.600 0.030 0.000 0.954 257 K CA -0.857 55.428 56.287 -0.003 0.000 0.824 257 K CB 2.916 35.392 32.500 -0.039 0.000 1.167 257 K HN 0.440 nan 8.250 nan 0.000 0.431 258 I N 1.446 122.027 120.570 0.019 0.000 2.418 258 I HA 0.352 4.871 4.170 0.581 0.000 0.287 258 I C -0.147 175.950 176.117 -0.033 0.000 1.008 258 I CA -0.847 60.470 61.300 0.028 0.000 1.104 258 I CB 2.147 40.204 38.000 0.095 0.000 1.264 258 I HN 0.895 nan 8.210 nan 0.000 0.438 259 G N 4.671 113.434 108.800 -0.063 0.000 2.432 259 G HA2 0.676 4.985 3.960 0.581 0.000 0.331 259 G HA3 0.676 4.985 3.960 0.581 0.000 0.331 259 G C -1.324 173.529 174.900 -0.078 0.000 1.170 259 G CA -0.506 44.563 45.100 -0.053 0.000 0.943 259 G HN 0.555 nan 8.290 nan 0.000 0.483 260 K N 0.478 120.851 120.400 -0.044 0.000 2.525 260 K HA 0.553 5.221 4.320 0.581 0.000 0.254 260 K C -2.077 174.507 176.600 -0.028 0.000 0.934 260 K CA -0.800 55.453 56.287 -0.058 0.000 0.802 260 K CB 2.305 34.773 32.500 -0.053 0.000 1.295 260 K HN 0.358 nan 8.250 nan 0.000 0.433 261 L N 3.502 124.704 121.223 -0.035 0.000 2.376 261 L HA 0.486 5.175 4.340 0.581 0.000 0.275 261 L C -1.694 175.186 176.870 0.018 0.000 0.987 261 L CA -0.146 54.693 54.840 -0.001 0.000 0.828 261 L CB 1.579 43.641 42.059 0.004 0.000 1.249 261 L HN 0.651 nan 8.230 nan 0.000 0.409 262 N N 5.807 124.532 118.700 0.042 0.000 2.444 262 N HA 0.561 5.650 4.740 0.581 0.000 0.262 262 N C -1.290 174.292 175.510 0.119 0.000 0.974 262 N CA -0.457 52.635 53.050 0.068 0.000 0.933 262 N CB 1.339 39.861 38.487 0.058 0.000 1.137 262 N HN 0.491 nan 8.380 nan 0.000 0.498 263 L N 3.055 124.384 121.223 0.178 0.000 2.277 263 L HA 0.472 5.160 4.340 0.581 0.000 0.284 263 L C -0.773 176.213 176.870 0.194 0.000 1.028 263 L CA -0.911 54.037 54.840 0.180 0.000 0.835 263 L CB 0.964 43.139 42.059 0.194 0.000 1.215 263 L HN 0.227 nan 8.230 nan 0.000 0.425 264 V N 1.604 121.633 119.914 0.192 0.000 2.398 264 V HA 0.259 4.727 4.120 0.581 0.000 0.286 264 V C -0.413 175.804 176.094 0.205 0.000 1.026 264 V CA -0.475 61.941 62.300 0.193 0.000 0.868 264 V CB 1.960 33.887 31.823 0.174 0.000 0.982 264 V HN 0.571 nan 8.190 nan 0.000 0.443 265 D N 5.064 125.571 120.400 0.177 0.000 2.472 265 D HA 0.399 5.387 4.640 0.581 0.000 0.234 265 D C -0.123 176.298 176.300 0.202 0.000 1.088 265 D CA -0.230 53.873 54.000 0.173 0.000 0.882 265 D CB 0.586 41.466 40.800 0.134 0.000 1.037 265 D HN 0.387 nan 8.370 nan 0.000 0.520 266 L N 1.656 123.015 121.223 0.226 0.000 2.472 266 L HA 0.490 5.179 4.340 0.581 0.000 0.260 266 L C 1.264 178.328 176.870 0.323 0.000 1.209 266 L CA -0.820 54.203 54.840 0.306 0.000 0.817 266 L CB 0.607 42.785 42.059 0.198 0.000 1.106 266 L HN 0.346 nan 8.230 nan 0.000 0.479 267 A N 0.595 123.693 122.820 0.465 0.000 2.259 267 A HA 0.688 5.357 4.320 0.581 0.000 0.278 267 A C 0.187 177.870 177.584 0.165 0.000 1.107 267 A CA 0.219 52.356 52.037 0.166 0.000 0.828 267 A CB 0.479 19.442 19.000 -0.062 0.000 1.111 267 A HN 0.771 nan 8.150 nan 0.000 0.498 268 G N -0.696 108.146 108.800 0.069 0.000 2.533 268 G HA2 0.532 4.841 3.960 0.581 0.000 0.304 268 G HA3 0.532 4.841 3.960 0.581 0.000 0.304 268 G C -0.105 174.788 174.900 -0.012 0.000 1.263 268 G CA 0.179 45.286 45.100 0.012 0.000 0.964 268 G HN 1.479 nan 8.290 nan 0.000 0.479 269 S N -0.508 115.159 115.700 -0.055 0.000 2.558 269 S HA 0.267 5.086 4.470 0.581 0.000 0.293 269 S C -0.031 174.546 174.600 -0.039 0.000 1.292 269 S CA -0.003 58.169 58.200 -0.047 0.000 1.063 269 S CB 1.291 64.447 63.200 -0.074 0.000 0.831 269 S HN 0.803 nan 8.310 nan 0.000 0.499 270 E N 1.621 121.805 120.200 -0.027 0.000 2.290 270 E HA 0.210 4.908 4.350 0.581 0.000 0.274 270 E C -1.504 175.084 176.600 -0.020 0.000 0.889 270 E CA -0.706 55.679 56.400 -0.024 0.000 0.760 270 E CB 1.170 30.858 29.700 -0.021 0.000 1.206 270 E HN 0.704 nan 8.360 nan 0.000 0.419 271 N N 6.439 125.128 118.700 -0.019 0.000 2.420 271 N HA 0.063 5.151 4.740 0.581 0.000 0.249 271 N C 1.329 176.830 175.510 -0.014 0.000 1.033 271 N CA -0.346 52.696 53.050 -0.014 0.000 0.944 271 N CB 0.815 39.295 38.487 -0.013 0.000 1.113 271 N HN 0.668 nan 8.380 nan 0.000 0.502 272 I N 2.466 123.028 120.570 -0.013 0.000 2.286 272 I HA -0.016 4.503 4.170 0.581 0.000 0.248 272 I C 1.778 177.888 176.117 -0.011 0.000 1.115 272 I CA 1.244 62.536 61.300 -0.013 0.000 1.392 272 I CB -1.832 36.160 38.000 -0.013 0.000 1.065 272 I HN 0.447 nan 8.210 nan 0.000 0.418 273 G N 1.105 109.900 108.800 -0.009 0.000 2.442 273 G HA2 -0.295 4.014 3.960 0.581 0.000 0.219 273 G HA3 -0.295 4.014 3.960 0.581 0.000 0.219 273 G C 1.973 176.868 174.900 -0.008 0.000 1.141 273 G CA 0.901 45.996 45.100 -0.007 0.000 0.763 273 G HN 0.488 nan 8.290 nan 0.000 0.554 274 R N 0.311 120.805 120.500 -0.010 0.000 2.173 274 R HA 0.037 4.725 4.340 0.581 0.000 0.208 274 R C 2.674 178.966 176.300 -0.014 0.000 1.035 274 R CA 1.283 57.376 56.100 -0.011 0.000 1.004 274 R CB 0.029 30.321 30.300 -0.012 0.000 0.917 274 R HN 0.472 nan 8.270 nan 0.000 0.462 275 S N -1.667 114.023 115.700 -0.015 0.000 2.486 275 S HA 0.141 4.960 4.470 0.581 0.000 0.220 275 S C 1.355 175.944 174.600 -0.018 0.000 1.011 275 S CA 0.485 58.675 58.200 -0.018 0.000 0.921 275 S CB 0.706 63.895 63.200 -0.019 0.000 0.785 275 S HN 0.466 nan 8.310 nan 0.000 0.517 276 G N 1.208 109.999 108.800 -0.016 0.000 2.143 276 G HA2 -0.110 4.199 3.960 0.581 0.000 0.249 276 G HA3 -0.110 4.199 3.960 0.581 0.000 0.249 276 G C 0.254 175.144 174.900 -0.015 0.000 0.981 276 G CA 0.002 45.093 45.100 -0.015 0.000 0.665 276 G HN 1.340 nan 8.290 nan 0.000 0.528 277 A N -0.390 122.421 122.820 -0.016 0.000 2.520 277 A HA 0.688 5.357 4.320 0.581 0.000 0.245 277 A C 0.764 178.340 177.584 -0.013 0.000 1.072 277 A CA 0.779 52.806 52.037 -0.015 0.000 0.761 277 A CB 0.495 19.485 19.000 -0.017 0.000 1.004 277 A HN 2.002 nan 8.150 nan 0.000 0.499 278 V N -0.199 119.708 119.914 -0.011 0.000 3.159 278 V HA 0.707 5.176 4.120 0.581 0.000 0.308 278 V C 0.137 176.226 176.094 -0.007 0.000 1.190 278 V CA -0.483 61.812 62.300 -0.009 0.000 1.037 278 V CB 1.372 33.191 31.823 -0.008 0.000 1.060 278 V HN 0.980 nan 8.190 nan 0.000 0.437 279 D N 0.308 120.704 120.400 -0.006 0.000 4.049 279 D HA -0.320 4.668 4.640 0.581 0.000 0.154 279 D C 1.269 177.569 176.300 -0.000 0.000 0.764 279 D CA 2.291 56.289 54.000 -0.002 0.000 1.058 279 D CB -0.677 40.123 40.800 0.000 0.000 0.472 279 D HN 0.811 nan 8.370 nan 0.000 0.449 280 K N 1.353 121.758 120.400 0.008 0.000 2.001 280 K HA -0.085 4.584 4.320 0.581 0.000 0.214 280 K C 2.146 178.756 176.600 0.016 0.000 1.050 280 K CA 1.902 58.203 56.287 0.023 0.000 0.934 280 K CB -0.190 32.330 32.500 0.034 0.000 0.718 280 K HN 0.212 nan 8.250 nan 0.000 0.443 281 R N -0.229 120.277 120.500 0.009 0.000 2.096 281 R HA -0.053 4.635 4.340 0.581 0.000 0.235 281 R C 2.231 178.521 176.300 -0.016 0.000 1.127 281 R CA 1.418 57.518 56.100 0.001 0.000 0.968 281 R CB -0.884 29.414 30.300 -0.005 0.000 0.861 281 R HN 0.306 nan 8.270 nan 0.000 0.440 282 A N 0.952 123.762 122.820 -0.017 0.000 1.969 282 A HA -0.113 4.555 4.320 0.581 0.000 0.218 282 A C 2.291 179.853 177.584 -0.035 0.000 1.169 282 A CA 1.051 53.074 52.037 -0.023 0.000 0.635 282 A CB -0.366 18.624 19.000 -0.017 0.000 0.810 282 A HN 0.183 nan 8.150 nan 0.000 0.445 283 R N -0.271 120.205 120.500 -0.039 0.000 2.075 283 R HA -0.128 4.561 4.340 0.581 0.000 0.232 283 R C 2.076 178.312 176.300 -0.107 0.000 1.126 283 R CA 1.691 57.754 56.100 -0.060 0.000 0.963 283 R CB -0.185 30.084 30.300 -0.051 0.000 0.858 283 R HN 0.708 nan 8.270 nan 0.000 0.435 284 E N -0.209 119.920 120.200 -0.118 0.000 2.051 284 E HA -0.174 4.524 4.350 0.581 0.000 0.192 284 E C 1.966 178.493 176.600 -0.121 0.000 0.991 284 E CA 1.179 57.472 56.400 -0.178 0.000 0.799 284 E CB -0.142 29.494 29.700 -0.107 0.000 0.748 284 E HN 0.371 nan 8.360 nan 0.000 0.449 285 A N 1.350 124.127 122.820 -0.071 0.000 1.940 285 A HA -0.138 4.531 4.320 0.581 0.000 0.219 285 A C 2.413 179.968 177.584 -0.048 0.000 1.176 285 A CA 1.798 53.805 52.037 -0.050 0.000 0.631 285 A CB -1.242 17.739 19.000 -0.033 0.000 0.814 285 A HN 0.364 nan 8.150 nan 0.000 0.446 286 G N -0.054 108.715 108.800 -0.052 0.000 2.433 286 G HA2 -0.284 4.024 3.960 0.581 0.000 0.216 286 G HA3 -0.284 4.024 3.960 0.581 0.000 0.216 286 G C 1.491 176.365 174.900 -0.045 0.000 1.186 286 G CA 0.986 46.061 45.100 -0.042 0.000 0.779 286 G HN 0.569 nan 8.290 nan 0.000 0.543 287 N N 0.567 119.223 118.700 -0.073 0.000 2.120 287 N HA -0.049 5.040 4.740 0.581 0.000 0.188 287 N C 2.325 177.813 175.510 -0.037 0.000 1.024 287 N CA 0.960 53.968 53.050 -0.070 0.000 0.852 287 N CB -0.140 38.267 38.487 -0.133 0.000 1.003 287 N HN 0.325 nan 8.380 nan 0.000 0.424 288 I N 1.869 122.402 120.570 -0.063 0.000 2.127 288 I HA -0.286 4.233 4.170 0.581 0.000 0.241 288 I C 1.849 177.994 176.117 0.046 0.000 1.075 288 I CA 1.063 62.352 61.300 -0.019 0.000 1.334 288 I CB -0.332 37.635 38.000 -0.056 0.000 1.040 288 I HN 0.115 nan 8.210 nan 0.000 0.405 289 N N 0.354 119.059 118.700 0.009 0.000 2.166 289 N HA -0.188 4.901 4.740 0.581 0.000 0.186 289 N C 1.883 177.397 175.510 0.008 0.000 1.019 289 N CA 1.101 54.156 53.050 0.007 0.000 0.856 289 N CB -0.322 38.160 38.487 -0.008 0.000 0.993 289 N HN 0.399 nan 8.380 nan 0.000 0.426 290 Q N 0.851 120.654 119.800 0.005 0.000 2.020 290 Q HA -0.060 4.629 4.340 0.581 0.000 0.202 290 Q C 2.242 178.249 176.000 0.012 0.000 0.982 290 Q CA 1.421 57.225 55.803 0.002 0.000 0.838 290 Q CB -0.507 28.228 28.738 -0.004 0.000 0.899 290 Q HN 0.523 nan 8.270 nan 0.000 0.423 291 S N 0.214 115.939 115.700 0.043 0.000 2.399 291 S HA -0.078 4.741 4.470 0.581 0.000 0.231 291 S C 2.084 176.696 174.600 0.020 0.000 1.022 291 S CA 0.828 59.061 58.200 0.055 0.000 0.983 291 S CB -0.505 62.794 63.200 0.165 0.000 0.803 291 S HN 0.304 nan 8.310 nan 0.000 0.480 292 L N -0.074 121.179 121.223 0.049 0.000 2.217 292 L HA 0.083 4.772 4.340 0.581 0.000 0.211 292 L C 2.530 179.381 176.870 -0.031 0.000 1.107 292 L CA 0.485 55.346 54.840 0.036 0.000 0.783 292 L CB -0.472 41.644 42.059 0.095 0.000 0.919 292 L HN 0.295 nan 8.230 nan 0.000 0.442 293 L N -0.396 120.804 121.223 -0.039 0.000 2.027 293 L HA -0.151 4.537 4.340 0.581 0.000 0.206 293 L C 2.505 179.333 176.870 -0.069 0.000 1.074 293 L CA 1.976 56.771 54.840 -0.074 0.000 0.745 293 L CB -0.646 41.391 42.059 -0.037 0.000 0.898 293 L HN 0.126 nan 8.230 nan 0.000 0.433 294 T N -0.067 114.462 114.554 -0.042 0.000 2.684 294 T HA -0.241 4.458 4.350 0.581 0.000 0.267 294 T C 1.961 176.628 174.700 -0.055 0.000 1.036 294 T CA 1.674 63.752 62.100 -0.037 0.000 1.148 294 T CB -0.467 68.387 68.868 -0.023 0.000 0.863 294 T HN 0.309 nan 8.240 nan 0.000 0.436 295 L N 0.676 121.853 121.223 -0.077 0.000 2.043 295 L HA -0.147 4.542 4.340 0.581 0.000 0.212 295 L C 2.681 179.497 176.870 -0.090 0.000 1.075 295 L CA 1.920 56.697 54.840 -0.105 0.000 0.752 295 L CB -0.946 41.016 42.059 -0.162 0.000 0.891 295 L HN 0.423 nan 8.230 nan 0.000 0.432 296 G N -0.653 108.068 108.800 -0.131 0.000 2.422 296 G HA2 -0.247 4.062 3.960 0.581 0.000 0.218 296 G HA3 -0.247 4.062 3.960 0.581 0.000 0.218 296 G C 1.600 176.550 174.900 0.083 0.000 1.146 296 G CA 0.536 45.563 45.100 -0.121 0.000 0.769 296 G HN 0.369 nan 8.290 nan 0.000 0.547 297 R N -0.185 120.325 120.500 0.017 0.000 2.081 297 R HA -0.002 4.687 4.340 0.581 0.000 0.235 297 R C 2.632 178.921 176.300 -0.018 0.000 1.131 297 R CA 1.070 57.185 56.100 0.025 0.000 0.960 297 R CB -0.638 29.657 30.300 -0.008 0.000 0.856 297 R HN 0.279 nan 8.270 nan 0.000 0.436 298 V N 1.741 121.620 119.914 -0.060 0.000 2.237 298 V HA -0.267 4.202 4.120 0.581 0.000 0.245 298 V C 2.335 178.388 176.094 -0.069 0.000 1.046 298 V CA 1.904 64.122 62.300 -0.137 0.000 1.007 298 V CB -0.434 31.316 31.823 -0.122 0.000 0.638 298 V HN 0.254 nan 8.190 nan 0.000 0.445 299 I N 0.024 120.599 120.570 0.010 0.000 2.118 299 I HA -0.319 4.200 4.170 0.581 0.000 0.241 299 I C 2.558 178.702 176.117 0.044 0.000 1.070 299 I CA 2.248 63.579 61.300 0.052 0.000 1.327 299 I CB -0.896 37.170 38.000 0.110 0.000 1.034 299 I HN 0.339 nan 8.210 nan 0.000 0.405 300 T N 0.744 115.344 114.554 0.076 0.000 2.720 300 T HA -0.173 4.526 4.350 0.581 0.000 0.268 300 T C 2.036 176.734 174.700 -0.002 0.000 1.037 300 T CA 1.450 63.578 62.100 0.046 0.000 1.144 300 T CB -0.385 68.533 68.868 0.085 0.000 0.864 300 T HN 0.512 nan 8.240 nan 0.000 0.444 301 A N 1.156 123.959 122.820 -0.029 0.000 1.940 301 A HA -0.004 4.664 4.320 0.581 0.000 0.219 301 A C 2.300 179.844 177.584 -0.066 0.000 1.176 301 A CA 1.202 53.198 52.037 -0.068 0.000 0.631 301 A CB -0.792 18.135 19.000 -0.121 0.000 0.814 301 A HN 0.487 nan 8.150 nan 0.000 0.446 302 L N -0.236 120.953 121.223 -0.057 0.000 2.056 302 L HA -0.133 4.555 4.340 0.581 0.000 0.207 302 L C 2.678 179.540 176.870 -0.014 0.000 1.078 302 L CA 1.509 56.333 54.840 -0.027 0.000 0.749 302 L CB -0.568 41.495 42.059 0.005 0.000 0.901 302 L HN 0.463 nan 8.230 nan 0.000 0.433 303 V N -3.536 116.370 119.914 -0.013 0.000 2.591 303 V HA -0.067 4.401 4.120 0.581 0.000 0.249 303 V C 2.004 178.085 176.094 -0.022 0.000 1.053 303 V CA 1.163 63.453 62.300 -0.017 0.000 1.068 303 V CB -0.359 31.452 31.823 -0.021 0.000 0.689 303 V HN 0.224 nan 8.190 nan 0.000 0.462 304 E N 0.055 120.240 120.200 -0.024 0.000 2.482 304 E HA 0.131 4.830 4.350 0.581 0.000 0.196 304 E C 0.897 177.478 176.600 -0.033 0.000 1.047 304 E CA 0.066 56.450 56.400 -0.027 0.000 0.869 304 E CB -0.089 29.595 29.700 -0.027 0.000 0.836 304 E HN 0.472 nan 8.360 nan 0.000 0.520 305 R N -0.104 120.376 120.500 -0.033 0.000 3.770 305 R HA -0.135 4.553 4.340 0.581 0.000 0.305 305 R C -0.322 175.945 176.300 -0.054 0.000 1.184 305 R CA 1.138 57.217 56.100 -0.035 0.000 0.823 305 R CB -3.456 26.828 30.300 -0.027 0.000 1.285 305 R HN 0.386 nan 8.270 nan 0.000 0.499 306 T N -1.867 112.645 114.554 -0.070 0.000 2.930 306 T HA 0.300 4.999 4.350 0.581 0.000 0.306 306 T C -0.795 173.820 174.700 -0.142 0.000 1.045 306 T CA -1.145 60.892 62.100 -0.105 0.000 1.134 306 T CB 1.347 70.154 68.868 -0.101 0.000 0.961 306 T HN -0.110 nan 8.240 nan 0.000 0.545 307 P HA -0.175 nan 4.420 nan 0.000 0.209 307 P C 0.266 177.442 177.300 -0.208 0.000 1.167 307 P CA 1.332 64.247 63.100 -0.308 0.000 0.941 307 P CB -0.093 31.227 31.700 -0.633 0.000 0.787 308 H N -1.034 118.022 119.070 -0.025 0.000 2.787 308 H HA 0.269 5.174 4.556 0.581 0.000 0.275 308 H C -0.274 175.006 175.328 -0.080 0.000 1.183 308 H CA -0.988 55.042 56.048 -0.030 0.000 1.290 308 H CB -0.589 29.164 29.762 -0.014 0.000 1.438 308 H HN -0.119 nan 8.280 nan 0.000 0.487 309 V N 6.541 126.419 119.914 -0.060 0.000 2.450 309 V HA -0.008 4.461 4.120 0.581 0.000 0.281 309 V C -1.137 174.792 176.094 -0.274 0.000 1.019 309 V CA -0.939 61.179 62.300 -0.303 0.000 1.062 309 V CB 0.735 32.136 31.823 -0.703 0.000 0.979 309 V HN 0.621 nan 8.190 nan 0.000 0.477 310 P HA -0.051 nan 4.420 nan 0.000 0.290 310 P C 0.578 177.851 177.300 -0.045 0.000 1.584 310 P CA 0.202 63.255 63.100 -0.079 0.000 0.813 310 P CB -0.087 31.581 31.700 -0.053 0.000 1.775 311 Y N 1.339 121.644 120.300 0.007 0.000 2.151 311 Y HA -0.198 4.700 4.550 0.581 0.000 0.284 311 Y C 2.499 178.389 175.900 -0.017 0.000 1.166 311 Y CA 1.562 59.657 58.100 -0.008 0.000 1.163 311 Y CB -0.926 37.531 38.460 -0.004 0.000 0.974 311 Y HN 0.101 nan 8.280 nan 0.000 0.511 312 R N 0.285 120.877 120.500 0.153 0.000 2.280 312 R HA -0.081 4.608 4.340 0.581 0.000 0.207 312 R C 1.514 177.834 176.300 0.034 0.000 1.043 312 R CA 0.705 56.848 56.100 0.071 0.000 1.006 312 R CB -0.292 30.038 30.300 0.051 0.000 0.885 312 R HN 0.522 nan 8.270 nan 0.000 0.467 313 E N 0.511 120.729 120.200 0.030 0.000 2.472 313 E HA -0.043 4.655 4.350 0.581 0.000 0.200 313 E C 0.172 176.775 176.600 0.006 0.000 1.046 313 E CA 0.389 56.796 56.400 0.011 0.000 0.871 313 E CB 0.215 29.919 29.700 0.005 0.000 0.806 313 E HN -0.013 nan 8.360 nan 0.000 0.533 314 S N -0.760 114.946 115.700 0.010 0.000 2.537 314 S HA 0.176 4.994 4.470 0.581 0.000 0.270 314 S C 0.319 174.919 174.600 0.000 0.000 1.142 314 S CA -0.835 57.368 58.200 0.005 0.000 0.870 314 S CB 1.228 64.430 63.200 0.002 0.000 1.112 314 S HN -0.199 nan 8.310 nan 0.000 0.466 315 K N 1.989 122.390 120.400 0.002 0.000 2.097 315 K HA -0.051 4.618 4.320 0.581 0.000 0.206 315 K C 1.806 178.398 176.600 -0.013 0.000 1.049 315 K CA 1.015 57.298 56.287 -0.007 0.000 0.933 315 K CB -0.735 31.767 32.500 0.003 0.000 0.717 315 K HN 0.561 nan 8.250 nan 0.000 0.442 316 L N 1.760 122.974 121.223 -0.015 0.000 1.989 316 L HA -0.175 4.514 4.340 0.581 0.000 0.211 316 L C 2.096 178.903 176.870 -0.106 0.000 1.071 316 L CA 2.382 57.166 54.840 -0.093 0.000 0.749 316 L CB -1.270 40.666 42.059 -0.205 0.000 0.890 316 L HN 0.340 nan 8.230 nan 0.000 0.431 317 T N -3.223 111.296 114.554 -0.059 0.000 3.007 317 T HA -0.125 4.574 4.350 0.581 0.000 0.270 317 T C 1.974 176.692 174.700 0.029 0.000 1.107 317 T CA 1.031 63.133 62.100 0.002 0.000 1.118 317 T CB -0.427 68.480 68.868 0.065 0.000 0.889 317 T HN 0.375 nan 8.240 nan 0.000 0.506 318 R N 0.250 120.747 120.500 -0.006 0.000 2.075 318 R HA 0.177 4.866 4.340 0.581 0.000 0.226 318 R C 2.258 178.520 176.300 -0.064 0.000 1.114 318 R CA 0.798 56.879 56.100 -0.032 0.000 0.972 318 R CB -0.236 30.048 30.300 -0.027 0.000 0.869 318 R HN 0.315 nan 8.270 nan 0.000 0.437 319 I N 1.003 121.539 120.570 -0.056 0.000 2.394 319 I HA -0.188 4.330 4.170 0.581 0.000 0.251 319 I C 2.031 178.108 176.117 -0.067 0.000 1.136 319 I CA 1.443 62.710 61.300 -0.055 0.000 1.425 319 I CB -0.611 37.364 38.000 -0.043 0.000 1.079 319 I HN 0.204 nan 8.210 nan 0.000 0.425 320 L N -0.170 121.002 121.223 -0.085 0.000 2.509 320 L HA -0.033 4.656 4.340 0.581 0.000 0.222 320 L C 2.388 179.219 176.870 -0.065 0.000 1.123 320 L CA 0.187 54.979 54.840 -0.079 0.000 0.856 320 L CB -0.359 41.606 42.059 -0.157 0.000 0.985 320 L HN 0.308 nan 8.230 nan 0.000 0.456 321 Q N 0.900 120.615 119.800 -0.140 0.000 2.082 321 Q HA -0.330 4.359 4.340 0.581 0.000 0.211 321 Q C 1.709 177.538 176.000 -0.285 0.000 1.002 321 Q CA 2.529 58.101 55.803 -0.386 0.000 0.868 321 Q CB -0.019 28.338 28.738 -0.636 0.000 0.931 321 Q HN 0.354 nan 8.270 nan 0.000 0.414 322 D N -0.858 119.438 120.400 -0.173 0.000 2.219 322 D HA -0.056 4.932 4.640 0.581 0.000 0.205 322 D C 1.598 177.879 176.300 -0.032 0.000 0.970 322 D CA 1.072 55.014 54.000 -0.098 0.000 0.851 322 D CB -0.055 40.707 40.800 -0.064 0.000 0.943 322 D HN 0.198 nan 8.370 nan 0.000 0.488 323 S N -0.850 114.847 115.700 -0.005 0.000 2.489 323 S HA 0.094 4.913 4.470 0.581 0.000 0.228 323 S C 0.879 175.534 174.600 0.092 0.000 0.995 323 S CA 0.113 58.348 58.200 0.057 0.000 0.934 323 S CB 0.355 63.615 63.200 0.101 0.000 0.771 323 S HN 0.225 nan 8.310 nan 0.000 0.522 324 L N 1.366 122.641 121.223 0.086 0.000 2.387 324 L HA 0.500 5.188 4.340 0.581 0.000 0.259 324 L C 0.877 177.835 176.870 0.148 0.000 1.050 324 L CA -0.438 54.487 54.840 0.143 0.000 0.922 324 L CB 0.754 42.940 42.059 0.211 0.000 1.280 324 L HN 0.259 nan 8.230 nan 0.000 0.449 325 G N 1.143 110.001 108.800 0.096 0.000 2.132 325 G HA2 -0.173 4.136 3.960 0.581 0.000 0.228 325 G HA3 -0.173 4.136 3.960 0.581 0.000 0.228 325 G C 0.274 175.208 174.900 0.056 0.000 1.000 325 G CA -0.089 45.065 45.100 0.090 0.000 0.693 325 G HN 0.798 nan 8.290 nan 0.000 0.515 326 G N -1.157 107.659 108.800 0.026 0.000 3.119 326 G HA2 0.601 4.909 3.960 0.581 0.000 0.206 326 G HA3 0.601 4.909 3.960 0.581 0.000 0.206 326 G C 0.223 175.131 174.900 0.014 0.000 1.313 326 G CA -0.841 44.260 45.100 0.001 0.000 1.010 326 G HN 0.218 nan 8.290 nan 0.000 0.578 327 R N 0.960 121.467 120.500 0.011 0.000 4.680 327 R HA 0.299 4.987 4.340 0.581 0.000 0.222 327 R C -0.627 175.697 176.300 0.041 0.000 1.803 327 R CA 0.088 56.206 56.100 0.030 0.000 1.560 327 R CB -0.802 29.513 30.300 0.026 0.000 1.412 327 R HN 0.294 nan 8.270 nan 0.000 0.815 328 T N 0.304 114.879 114.554 0.035 0.000 3.032 328 T HA 0.294 4.992 4.350 0.581 0.000 0.312 328 T C -0.140 174.569 174.700 0.016 0.000 1.078 328 T CA -0.690 61.432 62.100 0.036 0.000 1.028 328 T CB 2.231 71.116 68.868 0.029 0.000 1.091 328 T HN 0.172 nan 8.240 nan 0.000 0.457 329 R N 1.930 122.428 120.500 -0.004 0.000 2.296 329 R HA 0.452 5.140 4.340 0.581 0.000 0.323 329 R C -0.415 175.867 176.300 -0.030 0.000 1.067 329 R CA 0.157 56.224 56.100 -0.056 0.000 0.946 329 R CB 0.326 30.545 30.300 -0.135 0.000 0.991 329 R HN 0.520 nan 8.270 nan 0.000 0.448 330 T N 1.721 116.259 114.554 -0.027 0.000 2.824 330 T HA 0.326 5.024 4.350 0.581 0.000 0.282 330 T C -0.738 173.920 174.700 -0.070 0.000 0.993 330 T CA -0.508 61.581 62.100 -0.019 0.000 0.967 330 T CB 1.829 70.717 68.868 0.034 0.000 0.960 330 T HN 0.342 nan 8.240 nan 0.000 0.441 331 S N 2.509 118.146 115.700 -0.105 0.000 2.500 331 S HA 0.645 5.464 4.470 0.581 0.000 0.301 331 S C -0.530 173.898 174.600 -0.287 0.000 1.092 331 S CA -0.670 57.443 58.200 -0.145 0.000 1.030 331 S CB 0.786 63.926 63.200 -0.099 0.000 1.031 331 S HN 0.542 nan 8.310 nan 0.000 0.483 332 I N 3.318 123.693 120.570 -0.326 0.000 2.378 332 I HA 0.447 4.965 4.170 0.581 0.000 0.291 332 I C -0.831 175.147 176.117 -0.231 0.000 0.992 332 I CA -0.566 60.431 61.300 -0.507 0.000 1.154 332 I CB 1.416 39.078 38.000 -0.564 0.000 1.315 332 I HN 0.462 nan 8.210 nan 0.000 0.448 333 I N 6.039 126.506 120.570 -0.171 0.000 2.328 333 I HA 0.406 4.925 4.170 0.581 0.000 0.287 333 I C 0.291 176.410 176.117 0.002 0.000 1.012 333 I CA -0.387 60.885 61.300 -0.046 0.000 1.195 333 I CB 1.432 39.428 38.000 -0.007 0.000 1.350 333 I HN 0.569 nan 8.210 nan 0.000 0.464 334 A N 4.815 127.620 122.820 -0.026 0.000 2.276 334 A HA 0.600 5.269 4.320 0.581 0.000 0.300 334 A C 0.316 177.872 177.584 -0.048 0.000 1.235 334 A CA -0.423 51.620 52.037 0.010 0.000 0.867 334 A CB 0.257 19.231 19.000 -0.043 0.000 1.137 334 A HN 0.701 nan 8.150 nan 0.000 0.527 335 T N 1.169 115.705 114.554 -0.030 0.000 2.767 335 T HA 0.672 5.371 4.350 0.581 0.000 0.284 335 T C -0.054 174.595 174.700 -0.086 0.000 0.973 335 T CA -0.440 61.634 62.100 -0.044 0.000 0.996 335 T CB 0.339 69.201 68.868 -0.010 0.000 0.927 335 T HN 0.896 nan 8.240 nan 0.000 0.456 336 I N -0.646 119.868 120.570 -0.094 0.000 3.145 336 I HA 0.833 5.351 4.170 0.581 0.000 0.313 336 I C -0.397 175.643 176.117 -0.128 0.000 1.122 336 I CA -1.205 60.027 61.300 -0.113 0.000 0.987 336 I CB 2.245 40.173 38.000 -0.119 0.000 1.236 336 I HN 0.651 nan 8.210 nan 0.000 0.453 337 S N 1.889 117.498 115.700 -0.152 0.000 2.608 337 S HA 0.635 5.454 4.470 0.581 0.000 0.291 337 S C -1.946 172.495 174.600 -0.265 0.000 1.146 337 S CA -1.597 56.475 58.200 -0.212 0.000 1.043 337 S CB 1.536 64.617 63.200 -0.199 0.000 1.037 337 S HN 0.698 nan 8.310 nan 0.000 0.520 338 P HA 0.250 nan 4.420 nan 0.000 0.252 338 P C 0.151 177.162 177.300 -0.482 0.000 1.218 338 P CA 0.054 62.886 63.100 -0.447 0.000 0.807 338 P CB -0.013 31.357 31.700 -0.550 0.000 1.072 339 A N 1.121 123.602 122.820 -0.564 0.000 2.445 339 A HA 0.272 4.941 4.320 0.581 0.000 0.242 339 A C 1.688 179.158 177.584 -0.189 0.000 1.075 339 A CA 0.322 52.185 52.037 -0.291 0.000 0.777 339 A CB 0.110 19.003 19.000 -0.179 0.000 1.013 339 A HN 0.214 nan 8.150 nan 0.000 0.493 340 S N 1.907 117.469 115.700 -0.230 0.000 2.442 340 S HA -0.140 4.679 4.470 0.581 0.000 0.236 340 S C 1.465 175.973 174.600 -0.153 0.000 1.007 340 S CA 1.446 59.455 58.200 -0.317 0.000 0.965 340 S CB -0.697 62.026 63.200 -0.796 0.000 0.773 340 S HN 0.608 nan 8.310 nan 0.000 0.504 341 L N 1.321 122.483 121.223 -0.101 0.000 2.265 341 L HA 0.018 4.706 4.340 0.581 0.000 0.215 341 L C 1.176 178.015 176.870 -0.052 0.000 1.117 341 L CA 0.805 55.613 54.840 -0.053 0.000 0.782 341 L CB -0.601 41.440 42.059 -0.030 0.000 0.914 341 L HN 0.392 nan 8.230 nan 0.000 0.441 342 N N -0.076 118.580 118.700 -0.073 0.000 2.328 342 N HA 0.057 5.146 4.740 0.581 0.000 0.247 342 N C 1.409 176.887 175.510 -0.053 0.000 1.165 342 N CA -0.087 52.925 53.050 -0.063 0.000 0.873 342 N CB 0.974 39.412 38.487 -0.083 0.000 1.125 342 N HN 0.132 nan 8.380 nan 0.000 0.513 343 L N 1.608 122.805 121.223 -0.043 0.000 1.978 343 L HA -0.212 4.477 4.340 0.581 0.000 0.218 343 L C 1.988 178.857 176.870 -0.002 0.000 1.075 343 L CA 2.095 56.922 54.840 -0.021 0.000 0.767 343 L CB -0.226 41.829 42.059 -0.006 0.000 0.890 343 L HN 0.020 nan 8.230 nan 0.000 0.434 344 E N -0.004 120.198 120.200 0.004 0.000 2.047 344 E HA -0.183 4.516 4.350 0.581 0.000 0.191 344 E C 2.087 178.698 176.600 0.017 0.000 0.987 344 E CA 1.389 57.801 56.400 0.020 0.000 0.799 344 E CB -0.440 29.273 29.700 0.021 0.000 0.752 344 E HN 0.737 nan 8.360 nan 0.000 0.449 345 E N 0.307 120.504 120.200 -0.006 0.000 2.150 345 E HA -0.096 4.602 4.350 0.581 0.000 0.193 345 E C 1.977 178.557 176.600 -0.033 0.000 0.985 345 E CA 0.955 57.343 56.400 -0.020 0.000 0.814 345 E CB -0.826 28.849 29.700 -0.042 0.000 0.752 345 E HN 0.098 nan 8.360 nan 0.000 0.466 346 T N 2.150 116.680 114.554 -0.040 0.000 2.737 346 T HA -0.000 4.699 4.350 0.581 0.000 0.265 346 T C 2.101 176.779 174.700 -0.037 0.000 1.038 346 T CA 0.852 62.918 62.100 -0.056 0.000 1.144 346 T CB -0.263 68.567 68.868 -0.064 0.000 0.866 346 T HN 0.066 nan 8.240 nan 0.000 0.434 347 L N 0.878 122.102 121.223 0.001 0.000 2.042 347 L HA -0.160 4.529 4.340 0.581 0.000 0.210 347 L C 2.872 179.778 176.870 0.061 0.000 1.076 347 L CA 1.341 56.201 54.840 0.034 0.000 0.749 347 L CB -0.638 41.469 42.059 0.080 0.000 0.893 347 L HN 0.308 nan 8.230 nan 0.000 0.432 348 S N -0.839 114.922 115.700 0.102 0.000 2.353 348 S HA -0.232 4.587 4.470 0.581 0.000 0.222 348 S C 1.994 176.770 174.600 0.294 0.000 1.035 348 S CA 2.223 60.556 58.200 0.223 0.000 1.025 348 S CB -0.269 63.033 63.200 0.171 0.000 0.902 348 S HN 0.438 nan 8.310 nan 0.000 0.440 349 T N 2.708 117.335 114.554 0.122 0.000 2.684 349 T HA -0.009 4.689 4.350 0.581 0.000 0.267 349 T C 1.747 176.555 174.700 0.180 0.000 1.036 349 T CA 1.631 63.796 62.100 0.110 0.000 1.148 349 T CB -0.419 68.394 68.868 -0.093 0.000 0.863 349 T HN 0.341 nan 8.240 nan 0.000 0.436 350 L N 0.505 121.721 121.223 -0.012 0.000 2.093 350 L HA -0.045 4.644 4.340 0.581 0.000 0.208 350 L C 2.762 179.567 176.870 -0.107 0.000 1.085 350 L CA 1.106 55.855 54.840 -0.153 0.000 0.755 350 L CB -0.456 41.238 42.059 -0.609 0.000 0.904 350 L HN 0.230 nan 8.230 nan 0.000 0.435 351 E N 0.218 120.399 120.200 -0.032 0.000 2.031 351 E HA -0.235 4.463 4.350 0.581 0.000 0.193 351 E C 2.046 178.683 176.600 0.063 0.000 0.994 351 E CA 1.840 58.295 56.400 0.092 0.000 0.800 351 E CB -0.313 29.404 29.700 0.029 0.000 0.752 351 E HN 0.415 nan 8.360 nan 0.000 0.447 352 Y N -0.096 120.334 120.300 0.216 0.000 2.263 352 Y HA 0.041 4.939 4.550 0.580 0.000 0.292 352 Y C 2.272 178.276 175.900 0.173 0.000 1.130 352 Y CA 1.042 59.255 58.100 0.188 0.000 1.179 352 Y CB -0.526 38.057 38.460 0.204 0.000 0.998 352 Y HN 0.176 nan 8.280 nan 0.000 0.532 353 A N -0.658 122.396 122.820 0.390 0.000 1.933 353 A HA -0.250 4.419 4.320 0.581 0.000 0.218 353 A C 2.123 179.941 177.584 0.391 0.000 1.175 353 A CA 1.856 54.097 52.037 0.341 0.000 0.628 353 A CB -1.021 18.189 19.000 0.351 0.000 0.814 353 A HN 0.602 nan 8.150 nan 0.000 0.444 354 H N -0.219 119.039 119.070 0.312 0.000 2.389 354 H HA -0.024 4.880 4.556 0.581 0.000 0.299 354 H C 2.247 177.598 175.328 0.040 0.000 1.081 354 H CA 1.576 57.684 56.048 0.101 0.000 1.345 354 H CB 0.062 29.874 29.762 0.083 0.000 1.393 354 H HN 0.477 nan 8.280 nan 0.000 0.520 355 R N 0.083 120.628 120.500 0.075 0.000 2.092 355 R HA -0.011 4.678 4.340 0.581 0.000 0.231 355 R C 2.559 178.843 176.300 -0.026 0.000 1.119 355 R CA 0.862 56.955 56.100 -0.013 0.000 0.970 355 R CB -0.181 30.119 30.300 -0.000 0.000 0.864 355 R HN 0.219 nan 8.270 nan 0.000 0.440 356 A N 1.525 124.364 122.820 0.030 0.000 2.076 356 A HA -0.194 4.474 4.320 0.581 0.000 0.220 356 A C 1.973 179.548 177.584 -0.015 0.000 1.160 356 A CA 1.230 53.283 52.037 0.026 0.000 0.653 356 A CB -0.366 18.661 19.000 0.046 0.000 0.801 356 A HN 0.208 nan 8.150 nan 0.000 0.455 357 K N -0.061 120.304 120.400 -0.059 0.000 2.360 357 K HA -0.094 4.575 4.320 0.581 0.000 0.201 357 K C 0.494 177.030 176.600 -0.107 0.000 1.046 357 K CA 1.190 57.418 56.287 -0.097 0.000 0.945 357 K CB -0.092 32.278 32.500 -0.216 0.000 0.750 357 K HN 0.465 nan 8.250 nan 0.000 0.464 358 N N 0.609 119.246 118.700 -0.105 0.000 2.268 358 N HA 0.081 5.170 4.740 0.581 0.000 0.204 358 N C -0.303 175.184 175.510 -0.039 0.000 1.124 358 N CA 0.209 53.212 53.050 -0.080 0.000 0.838 358 N CB 0.539 38.973 38.487 -0.089 0.000 0.994 358 N HN 0.158 nan 8.380 nan 0.000 0.489 359 I N 1.728 122.285 120.570 -0.021 0.000 2.371 359 I HA 0.105 4.624 4.170 0.581 0.000 0.290 359 I C -0.376 175.743 176.117 0.003 0.000 1.028 359 I CA -0.622 60.681 61.300 0.005 0.000 1.345 359 I CB 0.858 38.875 38.000 0.030 0.000 1.407 359 I HN -0.288 nan 8.210 nan 0.000 0.501 360 L N 7.430 128.658 121.223 0.009 0.000 2.276 360 L HA 0.339 5.028 4.340 0.581 0.000 0.286 360 L C -0.095 176.786 176.870 0.018 0.000 1.061 360 L CA 0.110 54.954 54.840 0.006 0.000 0.807 360 L CB 0.400 42.462 42.059 0.004 0.000 1.177 360 L HN 0.512 nan 8.230 nan 0.000 0.429 361 N N 2.000 120.706 118.700 0.010 0.000 2.402 361 N HA 0.596 5.684 4.740 0.581 0.000 0.294 361 N C -0.950 174.568 175.510 0.012 0.000 1.203 361 N CA -0.799 52.260 53.050 0.015 0.000 0.838 361 N CB 1.476 39.969 38.487 0.010 0.000 1.306 361 N HN 0.305 nan 8.380 nan 0.000 0.510 362 K N 0.718 121.131 120.400 0.022 0.000 2.646 362 K HA 0.379 5.047 4.320 0.581 0.000 0.210 362 K C -2.707 173.926 176.600 0.056 0.000 1.020 362 K CA -1.365 54.941 56.287 0.031 0.000 1.040 362 K CB 1.633 34.152 32.500 0.031 0.000 1.253 362 K HN 0.312 nan 8.250 nan 0.000 0.532 363 P HA -0.130 nan 4.420 nan 0.000 0.264 363 P C -0.572 176.872 177.300 0.240 0.000 1.179 363 P CA 0.363 63.561 63.100 0.163 0.000 0.763 363 P CB 0.621 32.359 31.700 0.063 0.000 0.806 364 E N 2.121 122.464 120.200 0.239 0.000 2.412 364 E HA 0.727 5.426 4.350 0.581 0.000 0.255 364 E C -0.676 175.876 176.600 -0.080 0.000 0.933 364 E CA -1.105 55.344 56.400 0.083 0.000 0.823 364 E CB 0.418 30.142 29.700 0.039 0.000 1.352 364 E HN 0.183 nan 8.360 nan 0.000 0.406 365 V N -2.836 116.995 119.914 -0.139 0.000 3.206 365 V HA 0.677 5.146 4.120 0.581 0.000 0.305 365 V C -0.794 175.229 176.094 -0.119 0.000 1.257 365 V CA -0.987 61.172 62.300 -0.235 0.000 1.057 365 V CB 1.814 33.448 31.823 -0.316 0.000 1.075 365 V HN 0.802 nan 8.190 nan 0.000 0.443 366 N N 0.000 118.636 118.700 -0.107 0.000 1.763 366 N HA 0.000 5.089 4.740 0.581 0.000 0.220 366 N CA 0.000 53.017 53.050 -0.054 0.000 0.885 366 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 366 N HN 0.000 nan 8.380 nan 0.000 0.667