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 3ice_1_E DATA FIRST_RESID 2 DATA SEQUENCE NLTELKNTPV SELITLGENX XXXXXXXXRK QDIIFAILKQ HAKSGEDIFG DATA SEQUENCE DGVLEILQDG FGFLRSADSS YLAGPDDIYV SPSQIRRFNL RTGDTISGKI DATA SEQUENCE RPPKEGERYF ALLKVNEVNF DKPENARNKI LFENLTPLHA NSRLRXERGN DATA SEQUENCE GSTEDLTARV LDLASPIGRG QRGLIVAPPK AGKTXLLQNI AQSIAYNHPD DATA SEQUENCE CVLXVLLIDE RPEEVTEXQR LVKGEVVAST FDEPASRHVQ VAEXVIEKAK DATA SEQUENCE RLVEHKKDVI ILLDSITRLA RAYNTVVPAS GKVLTGGVDA NALHRPKRFF DATA SEQUENCE GAARNVEEGG SLTIIATALI DTGSKXDEVI YEEFKGTGNX ELHLSRKIAE DATA SEQUENCE KRVFPAIDYN RSGTRKEELL TTQEELQKXW ILRKIIHPXG EIDAXEFLIN DATA SEQUENCE KLAXTKTNDD FFE 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.472 175.510 -0.063 0.000 1.280 2 N CA 0.000 53.022 53.050 -0.046 0.000 0.885 2 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 3 L N 1.802 122.986 121.223 -0.066 0.000 1.976 3 L HA -0.230 4.116 4.340 0.011 0.000 0.223 3 L C 1.466 178.270 176.870 -0.110 0.000 1.081 3 L CA 2.630 57.398 54.840 -0.119 0.000 0.784 3 L CB -1.098 40.846 42.059 -0.191 0.000 0.896 3 L HN 0.672 nan 8.230 nan 0.000 0.438 4 T N 0.429 114.931 114.554 -0.087 0.000 2.624 4 T HA -0.240 4.116 4.350 0.011 0.000 0.268 4 T C 1.673 176.330 174.700 -0.071 0.000 1.041 4 T CA 2.009 64.062 62.100 -0.079 0.000 1.159 4 T CB -0.414 68.425 68.868 -0.049 0.000 0.863 4 T HN 0.532 nan 8.240 nan 0.000 0.434 5 E N 0.970 121.134 120.200 -0.059 0.000 2.051 5 E HA -0.084 4.273 4.350 0.011 0.000 0.192 5 E C 2.287 178.850 176.600 -0.062 0.000 0.991 5 E CA 0.892 57.259 56.400 -0.055 0.000 0.799 5 E CB -0.448 29.222 29.700 -0.049 0.000 0.748 5 E HN 0.299 nan 8.360 nan 0.000 0.449 6 L N 1.479 122.660 121.223 -0.070 0.000 2.129 6 L HA -0.186 4.161 4.340 0.011 0.000 0.212 6 L C 2.285 179.105 176.870 -0.083 0.000 1.087 6 L CA 1.499 56.296 54.840 -0.071 0.000 0.757 6 L CB -0.527 41.487 42.059 -0.075 0.000 0.896 6 L HN -0.018 nan 8.230 nan 0.000 0.434 7 K N 0.148 120.490 120.400 -0.095 0.000 2.031 7 K HA -0.089 4.238 4.320 0.011 0.000 0.205 7 K C 1.812 178.359 176.600 -0.087 0.000 1.049 7 K CA 1.498 57.721 56.287 -0.105 0.000 0.939 7 K CB -0.469 31.959 32.500 -0.119 0.000 0.717 7 K HN 0.543 nan 8.250 nan 0.000 0.438 8 N N -0.259 118.396 118.700 -0.076 0.000 2.409 8 N HA -0.070 4.677 4.740 0.011 0.000 0.179 8 N C 0.128 175.604 175.510 -0.057 0.000 1.032 8 N CA 0.439 53.450 53.050 -0.065 0.000 0.898 8 N CB -0.796 37.655 38.487 -0.059 0.000 0.971 8 N HN -0.167 nan 8.380 nan 0.000 0.441 9 T N 2.733 117.254 114.554 -0.055 0.000 2.934 9 T HA 0.089 4.445 4.350 0.011 0.000 0.306 9 T C -2.404 172.268 174.700 -0.046 0.000 1.042 9 T CA -0.588 61.485 62.100 -0.047 0.000 1.145 9 T CB 0.570 69.411 68.868 -0.044 0.000 0.982 9 T HN 0.164 nan 8.240 nan 0.000 0.544 10 P HA 0.077 nan 4.420 nan 0.000 0.266 10 P C 1.054 178.332 177.300 -0.037 0.000 1.195 10 P CA -0.226 62.852 63.100 -0.037 0.000 0.768 10 P CB 0.431 32.113 31.700 -0.030 0.000 0.838 11 V N 2.514 122.405 119.914 -0.038 0.000 2.282 11 V HA -0.289 3.837 4.120 0.011 0.000 0.249 11 V C 2.295 178.372 176.094 -0.029 0.000 1.057 11 V CA 2.865 65.143 62.300 -0.038 0.000 1.032 11 V CB -1.362 30.439 31.823 -0.037 0.000 0.645 11 V HN 0.734 nan 8.190 nan 0.000 0.447 12 S N -0.772 114.914 115.700 -0.024 0.000 2.406 12 S HA -0.204 4.273 4.470 0.011 0.000 0.228 12 S C 1.900 176.490 174.600 -0.016 0.000 1.020 12 S CA 1.412 59.601 58.200 -0.018 0.000 0.965 12 S CB -0.305 62.885 63.200 -0.016 0.000 0.798 12 S HN 0.730 nan 8.310 nan 0.000 0.488 13 E N 1.629 121.817 120.200 -0.019 0.000 2.007 13 E HA -0.178 4.178 4.350 0.011 0.000 0.194 13 E C 1.828 178.420 176.600 -0.013 0.000 0.999 13 E CA 1.651 58.042 56.400 -0.016 0.000 0.811 13 E CB -0.356 29.332 29.700 -0.019 0.000 0.762 13 E HN 0.683 nan 8.360 nan 0.000 0.450 14 L N -0.197 121.016 121.223 -0.016 0.000 2.675 14 L HA 0.102 4.449 4.340 0.011 0.000 0.238 14 L C 1.836 178.702 176.870 -0.006 0.000 1.155 14 L CA 0.638 55.472 54.840 -0.011 0.000 0.881 14 L CB -0.297 41.753 42.059 -0.016 0.000 1.008 14 L HN 0.108 nan 8.230 nan 0.000 0.443 15 I N 1.034 121.599 120.570 -0.008 0.000 2.286 15 I HA -0.238 3.939 4.170 0.011 0.000 0.248 15 I C 2.576 178.693 176.117 0.000 0.000 1.115 15 I CA 1.923 63.220 61.300 -0.005 0.000 1.392 15 I CB -0.421 37.575 38.000 -0.006 0.000 1.065 15 I HN 0.656 nan 8.210 nan 0.000 0.418 16 T N -0.819 113.735 114.554 -0.000 0.000 2.622 16 T HA -0.298 4.059 4.350 0.011 0.000 0.266 16 T C 2.070 176.775 174.700 0.007 0.000 1.047 16 T CA 1.660 63.762 62.100 0.003 0.000 1.159 16 T CB -1.256 67.613 68.868 0.001 0.000 0.863 16 T HN 0.415 nan 8.240 nan 0.000 0.422 17 L N 1.836 123.064 121.223 0.009 0.000 2.034 17 L HA -0.103 4.243 4.340 0.011 0.000 0.217 17 L C 2.719 179.602 176.870 0.022 0.000 1.077 17 L CA 2.352 57.202 54.840 0.018 0.000 0.769 17 L CB -1.219 40.852 42.059 0.020 0.000 0.890 17 L HN 0.451 nan 8.230 nan 0.000 0.435 18 G N -0.828 107.983 108.800 0.018 0.000 2.476 18 G HA2 -0.294 3.673 3.960 0.011 0.000 0.218 18 G HA3 -0.294 3.673 3.960 0.011 0.000 0.218 18 G C 1.362 176.274 174.900 0.021 0.000 1.164 18 G CA 0.954 46.067 45.100 0.022 0.000 0.768 18 G HN 0.483 nan 8.290 nan 0.000 0.560 19 E N 1.251 121.459 120.200 0.015 0.000 2.107 19 E HA -0.029 4.327 4.350 0.011 0.000 0.191 19 E C 1.184 177.792 176.600 0.013 0.000 0.982 19 E CA 0.209 56.616 56.400 0.013 0.000 0.809 19 E CB -0.425 29.280 29.700 0.009 0.000 0.756 19 E HN 0.545 nan 8.360 nan 0.000 0.459 31 K N 1.628 121.988 120.400 -0.068 0.000 2.057 31 K HA -0.174 4.152 4.320 0.011 0.000 0.206 31 K C 1.294 177.769 176.600 -0.209 0.000 1.050 31 K CA 1.789 58.012 56.287 -0.107 0.000 0.935 31 K CB 0.135 32.578 32.500 -0.095 0.000 0.715 31 K HN 0.342 nan 8.250 nan 0.000 0.439 32 Q N 1.387 121.036 119.800 -0.251 0.000 2.124 32 Q HA -0.158 4.188 4.340 0.011 0.000 0.202 32 Q C 1.640 177.116 176.000 -0.874 0.000 0.977 32 Q CA 1.775 57.242 55.803 -0.559 0.000 0.850 32 Q CB -0.365 28.191 28.738 -0.303 0.000 0.901 32 Q HN 0.411 nan 8.270 nan 0.000 0.429 33 D N -0.662 119.589 120.400 -0.248 0.000 2.104 33 D HA -0.155 4.492 4.640 0.011 0.000 0.194 33 D C 1.815 178.110 176.300 -0.010 0.000 0.994 33 D CA 1.245 55.276 54.000 0.051 0.000 0.830 33 D CB 0.052 40.908 40.800 0.093 0.000 0.959 33 D HN 0.310 nan 8.370 nan 0.000 0.452 34 I N 1.061 121.581 120.570 -0.082 0.000 2.202 34 I HA -0.257 3.919 4.170 0.011 0.000 0.242 34 I C 2.395 178.477 176.117 -0.059 0.000 1.091 34 I CA 0.399 61.675 61.300 -0.040 0.000 1.368 34 I CB -0.129 37.843 38.000 -0.046 0.000 1.058 34 I HN 0.052 nan 8.210 nan 0.000 0.410 35 I N 0.796 121.252 120.570 -0.191 0.000 2.151 35 I HA -0.312 3.865 4.170 0.011 0.000 0.243 35 I C 2.592 178.713 176.117 0.007 0.000 1.080 35 I CA 2.069 63.269 61.300 -0.166 0.000 1.339 35 I CB -1.446 36.368 38.000 -0.310 0.000 1.039 35 I HN 0.186 nan 8.210 nan 0.000 0.409 36 F N 1.289 121.329 119.950 0.150 0.000 2.069 36 F HA -0.241 4.292 4.527 0.011 0.000 0.298 36 F C 2.759 178.639 175.800 0.133 0.000 1.113 36 F CA 1.041 59.160 58.000 0.197 0.000 1.214 36 F CB -0.758 38.331 39.000 0.148 0.000 0.978 36 F HN 0.048 nan 8.300 nan 0.000 0.474 37 A N 0.750 123.731 122.820 0.269 0.000 1.873 37 A HA -0.229 4.097 4.320 0.011 0.000 0.218 37 A C 2.006 179.679 177.584 0.148 0.000 1.193 37 A CA 2.087 54.224 52.037 0.168 0.000 0.629 37 A CB -1.046 18.020 19.000 0.111 0.000 0.826 37 A HN 0.267 nan 8.150 nan 0.000 0.447 38 I N 0.061 120.704 120.570 0.121 0.000 2.208 38 I HA -0.240 3.937 4.170 0.011 0.000 0.245 38 I C 2.435 178.650 176.117 0.162 0.000 1.097 38 I CA 1.085 62.453 61.300 0.114 0.000 1.363 38 I CB -0.704 37.337 38.000 0.068 0.000 1.051 38 I HN 0.306 nan 8.210 nan 0.000 0.413 39 L N 0.359 121.692 121.223 0.183 0.000 2.056 39 L HA -0.201 4.145 4.340 0.011 0.000 0.207 39 L C 2.515 179.524 176.870 0.232 0.000 1.078 39 L CA 1.427 56.395 54.840 0.213 0.000 0.749 39 L CB -0.906 41.314 42.059 0.267 0.000 0.901 39 L HN 0.327 nan 8.230 nan 0.000 0.433 40 K N 0.437 120.963 120.400 0.210 0.000 2.147 40 K HA -0.229 4.098 4.320 0.011 0.000 0.205 40 K C 1.857 178.535 176.600 0.129 0.000 1.049 40 K CA 1.539 57.920 56.287 0.157 0.000 0.936 40 K CB -0.155 32.422 32.500 0.129 0.000 0.722 40 K HN 0.276 nan 8.250 nan 0.000 0.446 41 Q N -0.085 119.793 119.800 0.130 0.000 2.245 41 Q HA -0.055 4.292 4.340 0.011 0.000 0.201 41 Q C 1.608 177.663 176.000 0.091 0.000 0.955 41 Q CA 1.218 57.077 55.803 0.092 0.000 0.870 41 Q CB -0.129 28.654 28.738 0.075 0.000 0.945 41 Q HN 0.571 nan 8.270 nan 0.000 0.461 42 H N -0.816 118.297 119.070 0.072 0.000 2.524 42 H HA 0.137 4.700 4.556 0.011 0.000 0.282 42 H C 1.416 176.788 175.328 0.074 0.000 1.016 42 H CA 1.103 57.193 56.048 0.071 0.000 1.270 42 H CB 0.354 30.165 29.762 0.081 0.000 1.394 42 H HN 0.289 nan 8.280 nan 0.000 0.568 43 A N -0.089 122.838 122.820 0.179 0.000 2.115 43 A HA 0.049 4.375 4.320 0.011 0.000 0.211 43 A C 1.951 179.582 177.584 0.077 0.000 1.169 43 A CA 0.055 52.171 52.037 0.132 0.000 0.787 43 A CB 0.140 19.220 19.000 0.134 0.000 0.858 43 A HN 0.317 nan 8.150 nan 0.000 0.474 44 K N 0.786 121.223 120.400 0.061 0.000 2.020 44 K HA -0.134 4.193 4.320 0.011 0.000 0.212 44 K C 1.867 178.482 176.600 0.025 0.000 1.050 44 K CA 1.968 58.278 56.287 0.038 0.000 0.929 44 K CB -0.367 32.151 32.500 0.029 0.000 0.714 44 K HN 0.397 nan 8.250 nan 0.000 0.443 45 S N -0.546 115.161 115.700 0.011 0.000 2.522 45 S HA 0.090 4.567 4.470 0.011 0.000 0.227 45 S C 1.409 176.018 174.600 0.015 0.000 0.986 45 S CA 0.589 58.790 58.200 0.002 0.000 0.929 45 S CB 0.386 63.573 63.200 -0.021 0.000 0.769 45 S HN 0.643 nan 8.310 nan 0.000 0.529 46 G N 1.110 109.929 108.800 0.031 0.000 2.184 46 G HA2 -0.193 3.773 3.960 0.011 0.000 0.206 46 G HA3 -0.193 3.773 3.960 0.011 0.000 0.206 46 G C -0.413 174.527 174.900 0.067 0.000 0.995 46 G CA -0.475 44.653 45.100 0.047 0.000 0.651 46 G HN 0.493 nan 8.290 nan 0.000 0.511 47 E N 1.731 121.967 120.200 0.061 0.000 2.414 47 E HA 0.400 4.756 4.350 0.011 0.000 0.263 47 E C 0.319 177.054 176.600 0.225 0.000 1.000 47 E CA -0.109 56.358 56.400 0.112 0.000 0.914 47 E CB 0.745 30.436 29.700 -0.015 0.000 0.948 47 E HN 0.265 nan 8.360 nan 0.000 0.444 48 D N 1.146 121.695 120.400 0.248 0.000 2.361 48 D HA 0.191 4.838 4.640 0.011 0.000 0.239 48 D C -0.179 176.284 176.300 0.270 0.000 1.200 48 D CA 0.084 54.227 54.000 0.238 0.000 0.915 48 D CB 0.663 41.650 40.800 0.312 0.000 1.170 48 D HN 0.158 nan 8.370 nan 0.000 0.444 49 I N 0.539 121.193 120.570 0.139 0.000 2.785 49 I HA 0.407 4.584 4.170 0.011 0.000 0.302 49 I C -0.678 175.442 176.117 0.005 0.000 1.069 49 I CA -0.542 60.821 61.300 0.104 0.000 1.045 49 I CB 1.563 39.605 38.000 0.069 0.000 1.236 49 I HN 0.138 nan 8.210 nan 0.000 0.429 50 F N 1.830 121.757 119.950 -0.038 0.000 2.561 50 F HA 0.749 5.282 4.527 0.011 0.000 0.313 50 F C 0.405 176.166 175.800 -0.064 0.000 1.126 50 F CA -0.417 57.561 58.000 -0.036 0.000 0.918 50 F CB 2.308 41.287 39.000 -0.035 0.000 1.199 50 F HN 0.514 nan 8.300 nan 0.000 0.444 51 G N 1.407 110.233 108.800 0.042 0.000 2.818 51 G HA2 0.710 4.677 3.960 0.011 0.000 0.286 51 G HA3 0.710 4.677 3.960 0.011 0.000 0.286 51 G C -2.150 172.751 174.900 0.001 0.000 1.364 51 G CA -0.726 44.364 45.100 -0.017 0.000 0.938 51 G HN 0.539 nan 8.290 nan 0.000 0.490 52 D N -2.061 118.320 120.400 -0.031 0.000 2.654 52 D HA 0.707 5.354 4.640 0.011 0.000 0.231 52 D C -0.067 176.208 176.300 -0.041 0.000 1.239 52 D CA -0.191 53.791 54.000 -0.030 0.000 0.790 52 D CB 1.378 42.170 40.800 -0.013 0.000 1.480 52 D HN 1.179 nan 8.370 nan 0.000 0.442 53 G N -1.098 107.678 108.800 -0.040 0.000 2.430 53 G HA2 0.501 4.468 3.960 0.011 0.000 0.300 53 G HA3 0.501 4.468 3.960 0.011 0.000 0.300 53 G C -1.912 172.978 174.900 -0.017 0.000 1.330 53 G CA -0.767 44.325 45.100 -0.012 0.000 0.813 53 G HN 0.583 nan 8.290 nan 0.000 0.487 54 V N 1.135 121.064 119.914 0.026 0.000 2.384 54 V HA 0.487 4.614 4.120 0.011 0.000 0.287 54 V C 0.386 176.460 176.094 -0.034 0.000 1.020 54 V CA -0.651 61.629 62.300 -0.033 0.000 0.850 54 V CB 0.932 32.712 31.823 -0.071 0.000 0.987 54 V HN 0.982 nan 8.190 nan 0.000 0.436 55 L N 3.057 124.245 121.223 -0.058 0.000 2.453 55 L HA 0.464 4.811 4.340 0.011 0.000 0.272 55 L C 0.071 176.912 176.870 -0.048 0.000 1.182 55 L CA 0.574 55.390 54.840 -0.041 0.000 0.858 55 L CB 0.066 42.092 42.059 -0.055 0.000 1.120 55 L HN 0.826 nan 8.230 nan 0.000 0.474 56 E N 4.507 124.689 120.200 -0.031 0.000 2.331 56 E HA 0.372 4.728 4.350 0.011 0.000 0.243 56 E C -0.640 175.900 176.600 -0.099 0.000 0.925 56 E CA -0.602 55.770 56.400 -0.047 0.000 0.760 56 E CB 0.627 30.324 29.700 -0.006 0.000 1.254 56 E HN 0.818 nan 8.360 nan 0.000 0.419 57 I N 4.658 125.174 120.570 -0.090 0.000 2.815 57 I HA -0.053 4.124 4.170 0.011 0.000 0.291 57 I C 0.283 176.329 176.117 -0.118 0.000 1.209 57 I CA 0.628 61.866 61.300 -0.104 0.000 1.431 57 I CB 0.390 38.360 38.000 -0.049 0.000 1.351 57 I HN 0.543 nan 8.210 nan 0.000 0.585 58 L N 4.759 125.887 121.223 -0.158 0.000 2.235 58 L HA 0.249 4.596 4.340 0.011 0.000 0.260 58 L C 1.005 177.875 176.870 0.001 0.000 1.025 58 L CA -0.647 54.125 54.840 -0.113 0.000 0.836 58 L CB 1.360 43.270 42.059 -0.248 0.000 1.395 58 L HN 0.544 nan 8.230 nan 0.000 0.443 59 Q N -0.072 119.752 119.800 0.039 0.000 2.124 59 Q HA -0.201 4.145 4.340 0.011 0.000 0.202 59 Q C 0.899 176.960 176.000 0.102 0.000 0.977 59 Q CA 1.985 57.826 55.803 0.063 0.000 0.850 59 Q CB 0.226 29.000 28.738 0.060 0.000 0.901 59 Q HN 0.583 nan 8.270 nan 0.000 0.429 60 D N -1.413 119.097 120.400 0.183 0.000 2.309 60 D HA -0.032 4.614 4.640 0.011 0.000 0.212 60 D C 1.129 177.559 176.300 0.217 0.000 0.968 60 D CA 1.272 55.399 54.000 0.212 0.000 0.882 60 D CB 0.046 41.027 40.800 0.302 0.000 0.918 60 D HN 0.536 nan 8.370 nan 0.000 0.503 61 G N -0.144 108.784 108.800 0.214 0.000 2.232 61 G HA2 -0.227 3.740 3.960 0.011 0.000 0.226 61 G HA3 -0.227 3.740 3.960 0.011 0.000 0.226 61 G C 0.329 175.353 174.900 0.205 0.000 0.996 61 G CA 0.015 45.208 45.100 0.155 0.000 0.626 61 G HN 0.457 nan 8.290 nan 0.000 0.509 62 F N 1.002 120.950 119.950 -0.004 0.000 2.399 62 F HA 0.826 5.359 4.527 0.010 0.000 0.328 62 F C 0.513 176.275 175.800 -0.063 0.000 1.084 62 F CA -0.626 57.373 58.000 -0.000 0.000 1.053 62 F CB 1.744 40.815 39.000 0.117 0.000 1.209 62 F HN 0.335 nan 8.300 nan 0.000 0.502 63 G N 1.608 110.166 108.800 -0.402 0.000 2.569 63 G HA2 0.629 4.595 3.960 0.011 0.000 0.300 63 G HA3 0.629 4.595 3.960 0.011 0.000 0.300 63 G C -2.173 172.522 174.900 -0.343 0.000 1.269 63 G CA -0.734 44.095 45.100 -0.451 0.000 0.959 63 G HN 0.542 nan 8.290 nan 0.000 0.478 64 F N -0.880 118.953 119.950 -0.196 0.000 2.557 64 F HA 0.629 5.162 4.527 0.010 0.000 0.336 64 F C 0.267 176.028 175.800 -0.066 0.000 1.058 64 F CA -1.514 56.434 58.000 -0.087 0.000 0.988 64 F CB 1.965 40.919 39.000 -0.078 0.000 1.275 64 F HN 0.058 nan 8.300 nan 0.000 0.488 65 L N 3.713 125.055 121.223 0.198 0.000 2.295 65 L HA 0.423 4.770 4.340 0.011 0.000 0.281 65 L C -0.035 176.847 176.870 0.021 0.000 1.018 65 L CA -0.776 54.102 54.840 0.063 0.000 0.841 65 L CB 0.758 42.831 42.059 0.024 0.000 1.218 65 L HN 0.383 nan 8.230 nan 0.000 0.424 66 R N 1.651 122.196 120.500 0.074 0.000 2.582 66 R HA 0.359 4.705 4.340 0.011 0.000 0.271 66 R C 0.167 176.528 176.300 0.102 0.000 1.078 66 R CA -0.221 55.946 56.100 0.111 0.000 1.127 66 R CB 1.663 32.130 30.300 0.279 0.000 1.038 66 R HN 0.660 nan 8.270 nan 0.000 0.500 67 S N -0.475 115.205 115.700 -0.034 0.000 2.621 67 S HA 0.480 4.957 4.470 0.011 0.000 0.302 67 S C 0.794 175.159 174.600 -0.391 0.000 1.093 67 S CA -0.376 57.742 58.200 -0.138 0.000 1.017 67 S CB 2.058 65.172 63.200 -0.143 0.000 1.077 67 S HN 0.603 nan 8.310 nan 0.000 0.517 68 A N 1.274 123.842 122.820 -0.421 0.000 1.968 68 A HA -0.043 4.284 4.320 0.011 0.000 0.217 68 A C 1.861 179.208 177.584 -0.395 0.000 1.169 68 A CA 1.361 53.032 52.037 -0.609 0.000 0.638 68 A CB -0.931 17.871 19.000 -0.330 0.000 0.812 68 A HN 0.980 nan 8.150 nan 0.000 0.446 69 D N -0.090 120.158 120.400 -0.252 0.000 2.178 69 D HA -0.089 4.558 4.640 0.011 0.000 0.202 69 D C 1.455 177.648 176.300 -0.179 0.000 0.974 69 D CA 1.467 55.358 54.000 -0.181 0.000 0.841 69 D CB -0.540 40.179 40.800 -0.136 0.000 0.953 69 D HN 0.327 nan 8.370 nan 0.000 0.478 70 S N 0.158 115.738 115.700 -0.201 0.000 2.607 70 S HA -0.024 4.452 4.470 0.011 0.000 0.224 70 S C 0.944 175.440 174.600 -0.173 0.000 0.969 70 S CA 0.768 58.872 58.200 -0.159 0.000 0.927 70 S CB -0.333 62.786 63.200 -0.135 0.000 0.772 70 S HN 0.555 nan 8.310 nan 0.000 0.533 71 S N 0.388 115.921 115.700 -0.278 0.000 3.587 71 S HA -0.339 4.137 4.470 0.011 0.000 0.337 71 S C 0.176 174.677 174.600 -0.166 0.000 1.119 71 S CA 0.878 58.912 58.200 -0.277 0.000 0.976 71 S CB -2.710 60.420 63.200 -0.117 0.000 0.922 71 S HN 0.607 nan 8.310 nan 0.000 0.503 72 Y N -3.683 116.593 120.300 -0.039 0.000 4.490 72 Y HA -0.215 4.342 4.550 0.011 0.000 0.233 72 Y C 0.753 176.634 175.900 -0.031 0.000 1.101 72 Y CA 0.740 58.820 58.100 -0.034 0.000 2.010 72 Y CB -2.255 36.194 38.460 -0.019 0.000 1.622 72 Y HN 0.842 nan 8.280 nan 0.000 0.675 73 L N 0.579 121.821 121.223 0.032 0.000 2.466 73 L HA 0.651 4.998 4.340 0.011 0.000 0.257 73 L C 1.050 177.919 176.870 -0.002 0.000 1.189 73 L CA -0.124 54.723 54.840 0.012 0.000 0.813 73 L CB 0.728 42.770 42.059 -0.029 0.000 1.118 73 L HN 0.287 nan 8.230 nan 0.000 0.471 74 A N 2.243 125.068 122.820 0.007 0.000 2.573 74 A HA 0.366 4.693 4.320 0.011 0.000 0.250 74 A C 0.256 177.782 177.584 -0.097 0.000 1.049 74 A CA 0.639 52.664 52.037 -0.019 0.000 0.767 74 A CB -0.796 18.223 19.000 0.032 0.000 0.965 74 A HN 0.851 nan 8.150 nan 0.000 0.514 75 G N 3.025 111.697 108.800 -0.214 0.000 2.530 75 G HA2 0.556 4.523 3.960 0.011 0.000 0.316 75 G HA3 0.556 4.523 3.960 0.011 0.000 0.316 75 G C -1.992 172.659 174.900 -0.416 0.000 1.298 75 G CA -1.369 43.585 45.100 -0.244 0.000 0.948 75 G HN 0.364 nan 8.290 nan 0.000 0.486 76 P HA -0.030 nan 4.420 nan 0.000 0.218 76 P C 0.568 177.755 177.300 -0.189 0.000 1.149 76 P CA 1.037 64.002 63.100 -0.225 0.000 0.817 76 P CB 0.404 32.169 31.700 0.109 0.000 0.785 77 D N -1.403 118.927 120.400 -0.116 0.000 2.325 77 D HA 0.022 4.669 4.640 0.011 0.000 0.225 77 D C -0.010 176.162 176.300 -0.213 0.000 1.096 77 D CA 0.154 54.116 54.000 -0.063 0.000 0.844 77 D CB -0.425 40.291 40.800 -0.141 0.000 0.925 77 D HN 0.129 nan 8.370 nan 0.000 0.513 78 D N 0.353 120.523 120.400 -0.383 0.000 2.382 78 D HA 0.119 4.765 4.640 0.011 0.000 0.240 78 D C 0.405 176.610 176.300 -0.157 0.000 1.146 78 D CA 0.100 53.864 54.000 -0.393 0.000 0.897 78 D CB 1.089 41.434 40.800 -0.758 0.000 1.197 78 D HN 0.081 nan 8.370 nan 0.000 0.432 79 I N 2.353 122.933 120.570 0.016 0.000 2.312 79 I HA 0.054 4.231 4.170 0.011 0.000 0.290 79 I C -0.110 176.267 176.117 0.434 0.000 1.008 79 I CA -0.962 60.470 61.300 0.220 0.000 1.226 79 I CB 0.608 38.675 38.000 0.112 0.000 1.371 79 I HN 0.308 nan 8.210 nan 0.000 0.468 80 Y N 8.118 128.731 120.300 0.521 0.000 2.597 80 Y HA 0.258 4.814 4.550 0.010 0.000 0.336 80 Y C -0.729 175.342 175.900 0.285 0.000 1.216 80 Y CA -0.109 58.308 58.100 0.529 0.000 1.463 80 Y CB 0.672 39.447 38.460 0.526 0.000 1.303 80 Y HN 0.238 nan 8.280 nan 0.000 0.576 81 V N 6.880 126.454 119.914 -0.566 0.000 2.409 81 V HA 0.207 4.333 4.120 0.011 0.000 0.290 81 V C -0.484 175.181 176.094 -0.715 0.000 1.017 81 V CA -0.622 61.321 62.300 -0.595 0.000 0.841 81 V CB 1.097 32.798 31.823 -0.202 0.000 1.003 81 V HN 0.975 nan 8.190 nan 0.000 0.426 82 S N 5.569 120.784 115.700 -0.808 0.000 2.546 82 S HA 0.167 4.643 4.470 0.011 0.000 0.290 82 S C -1.499 173.094 174.600 -0.011 0.000 1.290 82 S CA -0.521 57.565 58.200 -0.190 0.000 1.069 82 S CB 0.882 64.097 63.200 0.025 0.000 0.846 82 S HN 0.547 nan 8.310 nan 0.000 0.495 83 P HA -0.094 nan 4.420 nan 0.000 0.220 83 P C 1.383 178.708 177.300 0.043 0.000 1.144 83 P CA 1.241 64.391 63.100 0.082 0.000 0.800 83 P CB -0.162 31.605 31.700 0.111 0.000 0.772 84 S N -0.080 115.644 115.700 0.041 0.000 2.353 84 S HA -0.259 4.217 4.470 0.011 0.000 0.222 84 S C 1.927 176.527 174.600 -0.000 0.000 1.035 84 S CA 1.476 59.686 58.200 0.017 0.000 1.025 84 S CB -1.047 62.168 63.200 0.025 0.000 0.902 84 S HN 0.356 nan 8.310 nan 0.000 0.440 85 Q N 0.714 120.522 119.800 0.014 0.000 2.079 85 Q HA 0.062 4.409 4.340 0.011 0.000 0.200 85 Q C 2.225 178.278 176.000 0.089 0.000 0.974 85 Q CA 1.120 56.954 55.803 0.052 0.000 0.840 85 Q CB -0.439 28.342 28.738 0.073 0.000 0.898 85 Q HN 0.487 nan 8.270 nan 0.000 0.430 86 I N 0.687 121.294 120.570 0.061 0.000 2.118 86 I HA -0.341 3.835 4.170 0.011 0.000 0.241 86 I C 2.299 178.449 176.117 0.055 0.000 1.070 86 I CA 1.193 62.536 61.300 0.072 0.000 1.327 86 I CB -0.350 37.672 38.000 0.037 0.000 1.034 86 I HN 0.228 nan 8.210 nan 0.000 0.405 87 R N 0.455 120.961 120.500 0.010 0.000 2.105 87 R HA -0.200 4.147 4.340 0.011 0.000 0.239 87 R C 2.225 178.472 176.300 -0.089 0.000 1.135 87 R CA 1.262 57.348 56.100 -0.022 0.000 0.967 87 R CB -0.914 29.370 30.300 -0.027 0.000 0.861 87 R HN 0.422 nan 8.270 nan 0.000 0.442 88 R N 0.020 120.420 120.500 -0.168 0.000 2.091 88 R HA -0.119 4.227 4.340 0.011 0.000 0.238 88 R C 0.688 176.591 176.300 -0.662 0.000 1.136 88 R CA 1.615 57.437 56.100 -0.463 0.000 0.959 88 R CB -0.019 29.891 30.300 -0.649 0.000 0.856 88 R HN 0.162 nan 8.270 nan 0.000 0.437 89 F N 1.314 121.262 119.950 -0.004 0.000 2.764 89 F HA 0.253 4.786 4.527 0.010 0.000 0.310 89 F C -0.249 175.551 175.800 0.001 0.000 1.124 89 F CA -0.608 57.392 58.000 -0.000 0.000 1.252 89 F CB 0.058 39.059 39.000 0.000 0.000 1.010 89 F HN 0.105 nan 8.300 nan 0.000 0.518 90 N N 0.949 119.710 118.700 0.102 0.000 2.698 90 N HA -0.252 4.494 4.740 0.011 0.000 0.258 90 N C -0.465 175.097 175.510 0.086 0.000 0.978 90 N CA 0.202 53.295 53.050 0.071 0.000 0.777 90 N CB -1.722 36.794 38.487 0.049 0.000 0.907 90 N HN 0.426 nan 8.380 nan 0.000 0.543 91 L N -0.502 120.780 121.223 0.098 0.000 2.474 91 L HA 0.319 4.665 4.340 0.011 0.000 0.259 91 L C 1.192 178.078 176.870 0.028 0.000 1.232 91 L CA -0.038 54.840 54.840 0.064 0.000 0.821 91 L CB 0.133 42.224 42.059 0.053 0.000 1.108 91 L HN 0.276 nan 8.230 nan 0.000 0.495 92 R N -1.114 119.387 120.500 0.003 0.000 2.774 92 R HA 0.353 4.700 4.340 0.011 0.000 0.272 92 R C -1.049 175.225 176.300 -0.043 0.000 1.000 92 R CA -0.815 55.276 56.100 -0.014 0.000 0.906 92 R CB 1.829 32.124 30.300 -0.009 0.000 1.227 92 R HN 0.507 nan 8.270 nan 0.000 0.468 93 T N 0.819 115.344 114.554 -0.049 0.000 2.933 93 T HA 0.253 4.610 4.350 0.011 0.000 0.306 93 T C 1.242 175.882 174.700 -0.100 0.000 1.045 93 T CA 1.470 63.528 62.100 -0.070 0.000 1.143 93 T CB 0.614 69.446 68.868 -0.060 0.000 1.003 93 T HN 0.897 nan 8.240 nan 0.000 0.540 94 G N 2.671 111.393 108.800 -0.129 0.000 2.232 94 G HA2 -0.190 3.776 3.960 0.011 0.000 0.226 94 G HA3 -0.190 3.776 3.960 0.011 0.000 0.226 94 G C -0.093 174.707 174.900 -0.167 0.000 0.996 94 G CA -0.316 44.680 45.100 -0.174 0.000 0.626 94 G HN 0.718 nan 8.290 nan 0.000 0.509 95 D N 2.267 122.585 120.400 -0.136 0.000 2.443 95 D HA 0.384 5.030 4.640 0.011 0.000 0.239 95 D C 0.919 177.112 176.300 -0.177 0.000 1.136 95 D CA 1.318 55.228 54.000 -0.150 0.000 0.879 95 D CB 0.964 41.697 40.800 -0.110 0.000 1.195 95 D HN 0.408 nan 8.370 nan 0.000 0.443 96 T N 0.310 114.714 114.554 -0.249 0.000 2.771 96 T HA 0.570 4.927 4.350 0.011 0.000 0.291 96 T C 0.213 174.740 174.700 -0.288 0.000 0.954 96 T CA -0.706 61.221 62.100 -0.288 0.000 1.045 96 T CB 0.771 69.361 68.868 -0.463 0.000 0.917 96 T HN 0.125 nan 8.240 nan 0.000 0.484 97 I N 1.906 122.354 120.570 -0.203 0.000 2.785 97 I HA 0.724 4.901 4.170 0.011 0.000 0.302 97 I C -0.000 176.040 176.117 -0.128 0.000 1.069 97 I CA -0.426 60.771 61.300 -0.172 0.000 1.045 97 I CB 2.522 40.444 38.000 -0.129 0.000 1.236 97 I HN 0.782 nan 8.210 nan 0.000 0.429 98 S N 1.876 117.515 115.700 -0.102 0.000 2.537 98 S HA 0.941 5.418 4.470 0.011 0.000 0.270 98 S C -0.772 173.822 174.600 -0.011 0.000 1.142 98 S CA 0.060 58.242 58.200 -0.031 0.000 0.870 98 S CB 1.626 64.838 63.200 0.019 0.000 1.112 98 S HN 1.161 nan 8.310 nan 0.000 0.466 99 G N 2.399 111.182 108.800 -0.027 0.000 2.340 99 G HA2 0.334 4.301 3.960 0.011 0.000 0.299 99 G HA3 0.334 4.301 3.960 0.011 0.000 0.299 99 G C -1.951 172.666 174.900 -0.471 0.000 1.291 99 G CA -0.889 44.142 45.100 -0.114 0.000 0.841 99 G HN 0.740 nan 8.290 nan 0.000 0.500 100 K N -0.053 120.042 120.400 -0.508 0.000 2.414 100 K HA 0.499 4.826 4.320 0.011 0.000 0.272 100 K C 0.130 176.537 176.600 -0.322 0.000 0.993 100 K CA 0.433 56.352 56.287 -0.615 0.000 0.964 100 K CB 0.755 33.067 32.500 -0.313 0.000 0.925 100 K HN 0.636 nan 8.250 nan 0.000 0.487 101 I N -2.011 118.405 120.570 -0.256 0.000 3.102 101 I HA 0.577 4.754 4.170 0.011 0.000 0.310 101 I C -1.248 174.876 176.117 0.013 0.000 1.246 101 I CA -1.583 59.678 61.300 -0.065 0.000 0.979 101 I CB 2.255 40.246 38.000 -0.015 0.000 1.267 101 I HN 0.505 nan 8.210 nan 0.000 0.451 102 R N 1.499 122.052 120.500 0.088 0.000 2.854 102 R HA 0.852 5.198 4.340 0.011 0.000 0.271 102 R C -3.127 173.268 176.300 0.159 0.000 0.996 102 R CA -1.940 54.223 56.100 0.105 0.000 0.961 102 R CB 0.039 30.383 30.300 0.073 0.000 1.182 102 R HN 0.339 nan 8.270 nan 0.000 0.479 103 P HA 0.272 nan 4.420 nan 0.000 0.275 103 P C -2.498 174.764 177.300 -0.063 0.000 1.227 103 P CA -1.535 61.618 63.100 0.087 0.000 0.781 103 P CB 0.073 31.825 31.700 0.086 0.000 0.906 104 P HA 0.057 nan 4.420 nan 0.000 0.264 104 P C -0.119 177.073 177.300 -0.181 0.000 1.193 104 P CA 0.287 63.224 63.100 -0.271 0.000 0.763 104 P CB 0.261 31.658 31.700 -0.504 0.000 0.810 105 K N 2.090 122.418 120.400 -0.121 0.000 2.138 105 K HA 0.138 4.465 4.320 0.011 0.000 0.251 105 K C 0.593 177.124 176.600 -0.115 0.000 1.015 105 K CA -0.413 55.819 56.287 -0.093 0.000 0.917 105 K CB 0.266 32.727 32.500 -0.065 0.000 1.021 105 K HN 0.464 nan 8.250 nan 0.000 0.485 106 E N 0.080 120.225 120.200 -0.090 0.000 2.452 106 E HA 0.021 4.377 4.350 0.011 0.000 0.261 106 E C 0.755 177.295 176.600 -0.100 0.000 0.987 106 E CA 1.288 57.633 56.400 -0.093 0.000 0.926 106 E CB 0.249 29.910 29.700 -0.066 0.000 0.934 106 E HN 0.701 nan 8.360 nan 0.000 0.452 107 G N 4.258 112.990 108.800 -0.114 0.000 2.579 107 G HA2 -0.316 3.651 3.960 0.011 0.000 0.222 107 G HA3 -0.316 3.651 3.960 0.011 0.000 0.222 107 G C 0.040 174.848 174.900 -0.153 0.000 1.201 107 G CA 0.308 45.337 45.100 -0.119 0.000 0.710 107 G HN 0.609 nan 8.290 nan 0.000 0.516 108 E N 1.020 121.123 120.200 -0.161 0.000 2.384 108 E HA 0.452 4.809 4.350 0.011 0.000 0.266 108 E C 1.284 177.728 176.600 -0.260 0.000 1.012 108 E CA -0.152 56.133 56.400 -0.191 0.000 0.901 108 E CB 0.597 30.202 29.700 -0.159 0.000 0.967 108 E HN 0.540 nan 8.360 nan 0.000 0.435 109 R N 1.942 122.245 120.500 -0.328 0.000 2.250 109 R HA 0.106 4.453 4.340 0.011 0.000 0.194 109 R C -0.051 175.972 176.300 -0.462 0.000 0.927 109 R CA 0.357 56.168 56.100 -0.482 0.000 1.052 109 R CB 0.423 30.329 30.300 -0.657 0.000 1.055 109 R HN 0.429 nan 8.270 nan 0.000 0.537 110 Y N -0.335 119.879 120.300 -0.143 0.000 2.630 110 Y HA 0.392 4.948 4.550 0.010 0.000 0.337 110 Y C 0.155 176.001 175.900 -0.090 0.000 1.051 110 Y CA -2.512 55.540 58.100 -0.080 0.000 1.121 110 Y CB 0.474 39.012 38.460 0.130 0.000 1.299 110 Y HN -0.253 nan 8.280 nan 0.000 0.498 111 F N 0.674 120.778 119.950 0.257 0.000 2.406 111 F HA 0.595 5.129 4.527 0.010 0.000 0.327 111 F C 0.560 176.526 175.800 0.275 0.000 1.153 111 F CA -0.353 57.761 58.000 0.190 0.000 1.218 111 F CB 0.546 39.621 39.000 0.125 0.000 1.215 111 F HN 0.448 nan 8.300 nan 0.000 0.570 112 A N 1.540 124.612 122.820 0.420 0.000 2.430 112 A HA 0.706 5.033 4.320 0.011 0.000 0.300 112 A C -1.616 176.107 177.584 0.231 0.000 1.124 112 A CA -0.795 51.501 52.037 0.432 0.000 0.766 112 A CB 1.360 20.669 19.000 0.515 0.000 1.328 112 A HN 0.682 nan 8.150 nan 0.000 0.424 113 L N 1.904 123.196 121.223 0.114 0.000 2.334 113 L HA 0.310 4.657 4.340 0.011 0.000 0.286 113 L C 0.814 177.697 176.870 0.022 0.000 1.108 113 L CA -0.125 54.728 54.840 0.022 0.000 0.875 113 L CB -0.004 42.026 42.059 -0.047 0.000 1.246 113 L HN 0.801 nan 8.230 nan 0.000 0.439 114 L N 3.701 124.934 121.223 0.017 0.000 1.970 114 L HA -0.020 4.326 4.340 0.011 0.000 0.212 114 L C 0.587 177.458 176.870 0.002 0.000 1.071 114 L CA 1.761 56.608 54.840 0.012 0.000 0.751 114 L CB -0.091 41.958 42.059 -0.017 0.000 0.889 114 L HN 0.546 nan 8.230 nan 0.000 0.432 115 K N -1.360 119.020 120.400 -0.032 0.000 2.536 115 K HA 0.459 4.785 4.320 0.011 0.000 0.269 115 K C -1.497 175.084 176.600 -0.032 0.000 0.965 115 K CA -0.529 55.754 56.287 -0.007 0.000 0.860 115 K CB 2.037 34.537 32.500 -0.001 0.000 1.423 115 K HN -0.147 nan 8.250 nan 0.000 0.438 116 V N 0.220 120.133 119.914 -0.002 0.000 2.407 116 V HA 0.456 4.583 4.120 0.011 0.000 0.278 116 V C 0.389 176.448 176.094 -0.059 0.000 1.037 116 V CA -0.385 61.874 62.300 -0.069 0.000 0.900 116 V CB 1.353 33.076 31.823 -0.167 0.000 0.983 116 V HN 0.579 nan 8.190 nan 0.000 0.459 117 N N 2.753 121.430 118.700 -0.038 0.000 2.436 117 N HA 0.198 4.945 4.740 0.011 0.000 0.178 117 N C 0.201 175.695 175.510 -0.028 0.000 1.026 117 N CA 0.701 53.764 53.050 0.021 0.000 0.880 117 N CB 0.338 38.914 38.487 0.148 0.000 1.061 117 N HN 0.931 nan 8.380 nan 0.000 0.434 118 E N -0.246 119.911 120.200 -0.072 0.000 2.347 118 E HA 0.287 4.644 4.350 0.011 0.000 0.285 118 E C -1.684 174.820 176.600 -0.161 0.000 0.925 118 E CA -0.313 56.033 56.400 -0.089 0.000 0.779 118 E CB 2.503 32.191 29.700 -0.019 0.000 1.233 118 E HN -0.279 nan 8.360 nan 0.000 0.414 119 V N 4.643 124.456 119.914 -0.170 0.000 2.394 119 V HA 0.209 4.335 4.120 0.011 0.000 0.282 119 V C 0.056 176.057 176.094 -0.154 0.000 1.031 119 V CA -0.555 61.633 62.300 -0.187 0.000 0.881 119 V CB 1.326 33.038 31.823 -0.184 0.000 0.982 119 V HN 0.814 nan 8.190 nan 0.000 0.451 120 N N 5.272 123.759 118.700 -0.355 0.000 2.714 120 N HA -0.248 4.499 4.740 0.011 0.000 0.252 120 N C 0.031 175.356 175.510 -0.309 0.000 1.014 120 N CA 0.960 53.679 53.050 -0.552 0.000 0.735 120 N CB -0.973 37.004 38.487 -0.850 0.000 0.924 120 N HN 0.758 nan 8.380 nan 0.000 0.540 121 F N -2.715 117.188 119.950 -0.079 0.000 3.074 121 F HA -0.282 4.251 4.527 0.011 0.000 0.289 121 F C 0.537 176.356 175.800 0.032 0.000 0.863 121 F CA 1.112 59.096 58.000 -0.026 0.000 1.121 121 F CB -1.745 37.233 39.000 -0.037 0.000 1.169 121 F HN 0.327 nan 8.300 nan 0.000 0.570 122 D N -0.832 119.664 120.400 0.160 0.000 2.736 122 D HA 0.319 4.965 4.640 0.011 0.000 0.223 122 D C -0.662 175.676 176.300 0.063 0.000 1.231 122 D CA -0.904 53.191 54.000 0.158 0.000 0.818 122 D CB 1.231 42.195 40.800 0.273 0.000 1.587 122 D HN 0.109 nan 8.370 nan 0.000 0.463 123 K N 2.915 123.339 120.400 0.040 0.000 2.530 123 K HA 0.017 4.344 4.320 0.011 0.000 0.280 123 K C -1.699 174.878 176.600 -0.037 0.000 1.004 123 K CA -0.780 55.510 56.287 0.005 0.000 1.071 123 K CB 0.712 33.226 32.500 0.023 0.000 0.876 123 K HN 0.199 nan 8.250 nan 0.000 0.487 124 P HA -0.191 nan 4.420 nan 0.000 0.217 124 P C 0.249 177.512 177.300 -0.060 0.000 1.148 124 P CA 1.140 64.032 63.100 -0.346 0.000 0.828 124 P CB 0.223 31.533 31.700 -0.650 0.000 0.783 125 E N -0.662 119.600 120.200 0.103 0.000 2.150 125 E HA -0.124 4.233 4.350 0.011 0.000 0.193 125 E C 1.456 178.137 176.600 0.136 0.000 0.985 125 E CA 0.827 57.348 56.400 0.201 0.000 0.814 125 E CB -0.983 28.796 29.700 0.132 0.000 0.752 125 E HN 0.367 nan 8.360 nan 0.000 0.466 126 N N 1.135 119.874 118.700 0.065 0.000 2.459 126 N HA -0.038 4.708 4.740 0.011 0.000 0.181 126 N C 1.620 177.141 175.510 0.018 0.000 1.046 126 N CA 0.895 53.958 53.050 0.023 0.000 0.904 126 N CB -0.234 38.239 38.487 -0.024 0.000 0.964 126 N HN 0.147 nan 8.380 nan 0.000 0.444 127 A N 2.076 124.934 122.820 0.064 0.000 1.948 127 A HA -0.204 4.122 4.320 0.011 0.000 0.220 127 A C 2.092 179.718 177.584 0.070 0.000 1.177 127 A CA 1.233 53.314 52.037 0.073 0.000 0.636 127 A CB -0.225 18.867 19.000 0.152 0.000 0.815 127 A HN 0.177 nan 8.150 nan 0.000 0.449 128 R N 0.947 121.498 120.500 0.085 0.000 2.096 128 R HA -0.162 4.184 4.340 0.011 0.000 0.235 128 R C 1.446 177.763 176.300 0.027 0.000 1.127 128 R CA 1.706 57.838 56.100 0.055 0.000 0.968 128 R CB -1.423 28.903 30.300 0.044 0.000 0.861 128 R HN 0.848 nan 8.270 nan 0.000 0.440 129 N N 2.056 120.765 118.700 0.015 0.000 2.409 129 N HA -0.134 4.612 4.740 0.011 0.000 0.179 129 N C 0.394 175.899 175.510 -0.009 0.000 1.032 129 N CA 0.382 53.432 53.050 0.001 0.000 0.898 129 N CB -0.316 38.167 38.487 -0.006 0.000 0.971 129 N HN 0.352 nan 8.380 nan 0.000 0.441 130 K N 0.952 121.343 120.400 -0.017 0.000 2.489 130 K HA 0.058 4.385 4.320 0.011 0.000 0.278 130 K C -0.278 176.324 176.600 0.004 0.000 1.000 130 K CA -0.233 56.040 56.287 -0.024 0.000 1.012 130 K CB 0.506 32.982 32.500 -0.041 0.000 0.903 130 K HN 0.109 nan 8.250 nan 0.000 0.485 131 I N 4.080 124.653 120.570 0.004 0.000 2.519 131 I HA 0.033 4.210 4.170 0.011 0.000 0.287 131 I C 0.665 176.803 176.117 0.034 0.000 1.047 131 I CA -0.710 60.596 61.300 0.010 0.000 1.381 131 I CB 0.732 38.728 38.000 -0.006 0.000 1.417 131 I HN 0.549 nan 8.210 nan 0.000 0.540 132 L N 5.180 126.426 121.223 0.038 0.000 2.485 132 L HA -0.081 4.265 4.340 0.011 0.000 0.275 132 L C 1.108 178.033 176.870 0.090 0.000 1.207 132 L CA 0.329 55.214 54.840 0.075 0.000 0.855 132 L CB 0.404 42.500 42.059 0.061 0.000 1.114 132 L HN 0.657 nan 8.230 nan 0.000 0.485 133 F N 2.269 122.215 119.950 -0.007 0.000 2.065 133 F HA -0.273 4.260 4.527 0.010 0.000 0.298 133 F C 2.014 177.800 175.800 -0.023 0.000 1.112 133 F CA 2.049 60.039 58.000 -0.017 0.000 1.212 133 F CB 0.142 39.128 39.000 -0.023 0.000 0.975 133 F HN 0.582 nan 8.300 nan 0.000 0.476 134 E N 0.142 120.389 120.200 0.078 0.000 2.204 134 E HA -0.198 4.159 4.350 0.011 0.000 0.195 134 E C 1.412 177.939 176.600 -0.121 0.000 0.990 134 E CA 1.634 58.011 56.400 -0.039 0.000 0.821 134 E CB -0.537 29.212 29.700 0.082 0.000 0.750 134 E HN 0.589 nan 8.360 nan 0.000 0.477 135 N N -0.462 118.187 118.700 -0.085 0.000 2.336 135 N HA 0.118 4.865 4.740 0.011 0.000 0.189 135 N C -0.302 175.141 175.510 -0.112 0.000 1.113 135 N CA -0.117 52.887 53.050 -0.077 0.000 0.858 135 N CB 0.310 38.778 38.487 -0.032 0.000 0.970 135 N HN 0.046 nan 8.380 nan 0.000 0.471 136 L N 0.159 121.270 121.223 -0.185 0.000 2.473 136 L HA 0.117 4.463 4.340 0.011 0.000 0.268 136 L C 0.899 177.655 176.870 -0.190 0.000 1.215 136 L CA 0.087 54.811 54.840 -0.193 0.000 0.823 136 L CB 0.561 42.453 42.059 -0.279 0.000 1.099 136 L HN 0.031 nan 8.230 nan 0.000 0.483 137 T N 2.685 117.155 114.554 -0.140 0.000 2.767 137 T HA 0.495 4.851 4.350 0.011 0.000 0.284 137 T C -2.474 172.150 174.700 -0.128 0.000 0.973 137 T CA -1.637 60.392 62.100 -0.118 0.000 0.996 137 T CB 1.313 70.135 68.868 -0.077 0.000 0.927 137 T HN 0.282 nan 8.240 nan 0.000 0.456 138 P HA 0.721 nan 4.420 nan 0.000 0.283 138 P C -1.000 176.242 177.300 -0.096 0.000 1.278 138 P CA -0.692 62.328 63.100 -0.134 0.000 0.834 138 P CB 1.014 32.619 31.700 -0.159 0.000 1.150 139 L N -1.849 119.318 121.223 -0.095 0.000 2.801 139 L HA 0.419 4.765 4.340 0.011 0.000 0.264 139 L C 0.041 176.857 176.870 -0.089 0.000 1.086 139 L CA -1.109 53.697 54.840 -0.056 0.000 0.920 139 L CB 0.794 42.850 42.059 -0.005 0.000 1.529 139 L HN 0.374 nan 8.230 nan 0.000 0.399 140 H N 0.568 119.612 119.070 -0.043 0.000 2.771 140 H HA 0.255 4.818 4.556 0.012 0.000 0.364 140 H C 0.111 175.414 175.328 -0.040 0.000 1.133 140 H CA 0.269 56.293 56.048 -0.041 0.000 1.423 140 H CB 1.415 31.155 29.762 -0.035 0.000 1.425 140 H HN 0.726 nan 8.280 nan 0.000 0.606 141 A N 3.180 126.039 122.820 0.064 0.000 2.584 141 A HA -0.114 4.213 4.320 0.011 0.000 0.239 141 A C 0.944 178.542 177.584 0.024 0.000 1.043 141 A CA -0.005 52.044 52.037 0.019 0.000 0.756 141 A CB 0.045 19.049 19.000 0.006 0.000 0.963 141 A HN 0.745 nan 8.150 nan 0.000 0.511 142 N N 0.942 119.645 118.700 0.004 0.000 2.530 142 N HA 0.056 4.803 4.740 0.011 0.000 0.216 142 N C 0.727 176.234 175.510 -0.005 0.000 1.031 142 N CA 0.750 53.801 53.050 0.002 0.000 1.063 142 N CB -0.621 37.864 38.487 -0.002 0.000 1.346 142 N HN 0.618 nan 8.380 nan 0.000 0.515 143 S N 0.688 116.383 115.700 -0.010 0.000 2.572 143 S HA 0.063 4.540 4.470 0.011 0.000 0.267 143 S C 0.499 175.091 174.600 -0.014 0.000 1.361 143 S CA 0.020 58.214 58.200 -0.010 0.000 1.009 143 S CB 0.765 63.956 63.200 -0.015 0.000 0.888 143 S HN 0.216 nan 8.310 nan 0.000 0.553 144 R N 0.895 121.393 120.500 -0.004 0.000 2.562 144 R HA 0.494 4.840 4.340 0.011 0.000 0.298 144 R C -1.462 174.839 176.300 0.002 0.000 0.961 144 R CA -0.548 55.551 56.100 -0.001 0.000 0.881 144 R CB 0.540 30.847 30.300 0.011 0.000 1.159 144 R HN 0.560 nan 8.270 nan 0.000 0.450 145 L N 5.018 126.228 121.223 -0.022 0.000 2.277 145 L HA 0.493 4.839 4.340 0.011 0.000 0.284 145 L C 0.462 177.384 176.870 0.086 0.000 1.028 145 L CA -0.432 54.383 54.840 -0.042 0.000 0.835 145 L CB 1.279 43.246 42.059 -0.153 0.000 1.215 145 L HN 0.561 nan 8.230 nan 0.000 0.425 149 R N 1.819 122.277 120.500 -0.069 0.000 2.686 149 R HA 0.454 4.800 4.340 0.011 0.000 0.283 149 R C 0.742 176.979 176.300 -0.105 0.000 0.978 149 R CA -0.454 55.563 56.100 -0.139 0.000 0.897 149 R CB 1.716 31.877 30.300 -0.232 0.000 1.192 149 R HN 0.591 nan 8.270 nan 0.000 0.457 150 G N 1.139 109.875 108.800 -0.106 0.000 2.559 150 G HA2 -0.213 3.754 3.960 0.011 0.000 0.216 150 G HA3 -0.213 3.754 3.960 0.011 0.000 0.216 150 G C 0.684 175.540 174.900 -0.074 0.000 1.126 150 G CA 0.281 45.343 45.100 -0.064 0.000 0.778 150 G HN 0.503 nan 8.290 nan 0.000 0.543 151 N N 1.064 119.688 118.700 -0.127 0.000 2.192 151 N HA -0.029 4.717 4.740 0.011 0.000 0.188 151 N C 1.864 177.337 175.510 -0.061 0.000 1.013 151 N CA 1.325 54.310 53.050 -0.108 0.000 0.863 151 N CB -0.424 37.964 38.487 -0.164 0.000 0.990 151 N HN 0.387 nan 8.380 nan 0.000 0.430 152 G N 0.148 108.916 108.800 -0.053 0.000 2.305 152 G HA2 -0.306 3.661 3.960 0.011 0.000 0.287 152 G HA3 -0.306 3.661 3.960 0.011 0.000 0.287 152 G C 0.158 175.044 174.900 -0.024 0.000 1.036 152 G CA 0.694 45.776 45.100 -0.029 0.000 0.887 152 G HN 0.621 nan 8.290 nan 0.000 0.505 153 S N -1.544 114.136 115.700 -0.033 0.000 2.600 153 S HA 0.491 4.967 4.470 0.011 0.000 0.265 153 S C 1.537 176.131 174.600 -0.010 0.000 1.325 153 S CA 0.631 58.817 58.200 -0.023 0.000 1.002 153 S CB 1.295 64.477 63.200 -0.030 0.000 0.921 153 S HN 0.416 nan 8.310 nan 0.000 0.554 154 T N 0.595 115.147 114.554 -0.003 0.000 2.881 154 T HA -0.077 4.279 4.350 0.011 0.000 0.270 154 T C 1.517 176.223 174.700 0.010 0.000 1.068 154 T CA 1.889 63.993 62.100 0.006 0.000 1.131 154 T CB -0.386 68.487 68.868 0.008 0.000 0.871 154 T HN 0.807 nan 8.240 nan 0.000 0.479 155 E N 1.040 121.241 120.200 0.002 0.000 2.400 155 E HA -0.022 4.335 4.350 0.011 0.000 0.195 155 E C 1.782 178.385 176.600 0.004 0.000 1.012 155 E CA 0.261 56.663 56.400 0.003 0.000 0.875 155 E CB -0.281 29.416 29.700 -0.006 0.000 0.859 155 E HN 0.271 nan 8.360 nan 0.000 0.498 156 D N 0.716 121.113 120.400 -0.006 0.000 2.263 156 D HA -0.160 4.486 4.640 0.011 0.000 0.208 156 D C 2.014 178.320 176.300 0.010 0.000 0.971 156 D CA 1.085 55.079 54.000 -0.011 0.000 0.867 156 D CB -0.014 40.768 40.800 -0.030 0.000 0.929 156 D HN 0.472 nan 8.370 nan 0.000 0.492 157 L N 0.292 121.528 121.223 0.021 0.000 2.051 157 L HA -0.205 4.142 4.340 0.011 0.000 0.214 157 L C 2.511 179.411 176.870 0.050 0.000 1.076 157 L CA 2.411 57.272 54.840 0.036 0.000 0.758 157 L CB -1.918 40.168 42.059 0.045 0.000 0.890 157 L HN 0.001 nan 8.230 nan 0.000 0.433 158 T N -1.875 112.711 114.554 0.052 0.000 2.708 158 T HA -0.053 4.303 4.350 0.011 0.000 0.266 158 T C 2.076 176.807 174.700 0.052 0.000 1.037 158 T CA 1.225 63.363 62.100 0.063 0.000 1.146 158 T CB -0.697 68.206 68.868 0.059 0.000 0.865 158 T HN 0.503 nan 8.240 nan 0.000 0.435 159 A N 1.912 124.754 122.820 0.037 0.000 1.908 159 A HA -0.070 4.256 4.320 0.011 0.000 0.218 159 A C 2.633 180.240 177.584 0.039 0.000 1.181 159 A CA 1.615 53.672 52.037 0.033 0.000 0.627 159 A CB -0.722 18.289 19.000 0.019 0.000 0.818 159 A HN 0.569 nan 8.150 nan 0.000 0.445 160 R N -1.208 119.315 120.500 0.039 0.000 2.066 160 R HA -0.065 4.282 4.340 0.011 0.000 0.232 160 R C 2.174 178.514 176.300 0.068 0.000 1.131 160 R CA 1.388 57.517 56.100 0.048 0.000 0.955 160 R CB -0.667 29.660 30.300 0.044 0.000 0.851 160 R HN 0.408 nan 8.270 nan 0.000 0.432 161 V N 1.553 121.514 119.914 0.078 0.000 2.358 161 V HA -0.187 3.940 4.120 0.011 0.000 0.246 161 V C 2.091 178.238 176.094 0.087 0.000 1.047 161 V CA 1.606 63.972 62.300 0.110 0.000 1.035 161 V CB -0.247 31.649 31.823 0.123 0.000 0.658 161 V HN 0.350 nan 8.190 nan 0.000 0.452 162 L N -0.114 121.144 121.223 0.059 0.000 2.046 162 L HA -0.180 4.166 4.340 0.011 0.000 0.208 162 L C 2.415 179.297 176.870 0.020 0.000 1.077 162 L CA 2.561 57.419 54.840 0.031 0.000 0.747 162 L CB -0.713 41.367 42.059 0.036 0.000 0.896 162 L HN 0.389 nan 8.230 nan 0.000 0.432 163 D N -0.283 120.139 120.400 0.037 0.000 2.178 163 D HA -0.178 4.469 4.640 0.011 0.000 0.201 163 D C 2.175 178.496 176.300 0.035 0.000 0.980 163 D CA 1.394 55.415 54.000 0.034 0.000 0.842 163 D CB 0.125 40.949 40.800 0.040 0.000 0.948 163 D HN 0.426 nan 8.370 nan 0.000 0.472 164 L N 0.186 121.447 121.223 0.064 0.000 2.034 164 L HA -0.009 4.337 4.340 0.011 0.000 0.203 164 L C 2.772 179.674 176.870 0.052 0.000 1.074 164 L CA 1.027 55.935 54.840 0.112 0.000 0.748 164 L CB -0.543 41.644 42.059 0.213 0.000 0.905 164 L HN -0.097 nan 8.230 nan 0.000 0.439 165 A N -0.241 122.523 122.820 -0.093 0.000 1.902 165 A HA -0.111 4.215 4.320 0.011 0.000 0.217 165 A C 1.206 178.602 177.584 -0.314 0.000 1.181 165 A CA 1.728 53.413 52.037 -0.586 0.000 0.623 165 A CB -0.439 18.201 19.000 -0.600 0.000 0.818 165 A HN 0.490 nan 8.150 nan 0.000 0.443 166 S N -1.035 114.583 115.700 -0.135 0.000 2.571 166 S HA 0.564 5.040 4.470 0.011 0.000 0.238 166 S C -3.272 171.315 174.600 -0.022 0.000 1.153 166 S CA -1.556 56.603 58.200 -0.068 0.000 1.141 166 S CB 1.580 64.753 63.200 -0.046 0.000 1.133 166 S HN 0.032 nan 8.310 nan 0.000 0.464 167 P HA 0.447 nan 4.420 nan 0.000 0.269 167 P C -0.889 176.413 177.300 0.004 0.000 1.215 167 P CA -0.316 62.784 63.100 0.001 0.000 0.780 167 P CB 0.357 32.057 31.700 -0.001 0.000 0.898 168 I N 0.997 121.570 120.570 0.005 0.000 2.545 168 I HA 0.622 4.799 4.170 0.011 0.000 0.292 168 I C 0.697 176.805 176.117 -0.015 0.000 1.040 168 I CA -0.004 61.294 61.300 -0.002 0.000 1.068 168 I CB 1.980 39.979 38.000 -0.002 0.000 1.251 168 I HN 0.365 nan 8.210 nan 0.000 0.424 169 G N 3.989 112.776 108.800 -0.022 0.000 2.685 169 G HA2 0.592 4.558 3.960 0.011 0.000 0.298 169 G HA3 0.592 4.558 3.960 0.011 0.000 0.298 169 G C -0.822 174.048 174.900 -0.051 0.000 1.277 169 G CA -1.040 44.041 45.100 -0.032 0.000 0.986 169 G HN 0.433 nan 8.290 nan 0.000 0.487 170 R N -0.376 120.090 120.500 -0.056 0.000 2.484 170 R HA 0.366 4.713 4.340 0.011 0.000 0.293 170 R C 1.098 177.366 176.300 -0.054 0.000 1.023 170 R CA 1.143 57.206 56.100 -0.062 0.000 1.037 170 R CB 0.524 30.792 30.300 -0.054 0.000 0.951 170 R HN 1.299 nan 8.270 nan 0.000 0.418 171 G N 2.228 110.991 108.800 -0.063 0.000 2.137 171 G HA2 -0.295 3.672 3.960 0.011 0.000 0.237 171 G HA3 -0.295 3.672 3.960 0.011 0.000 0.237 171 G C -0.006 174.840 174.900 -0.090 0.000 1.002 171 G CA -0.031 45.025 45.100 -0.073 0.000 0.702 171 G HN 0.542 nan 8.290 nan 0.000 0.515 172 Q N 0.159 119.914 119.800 -0.076 0.000 2.307 172 Q HA 0.449 4.795 4.340 0.011 0.000 0.261 172 Q C 0.913 176.850 176.000 -0.105 0.000 1.051 172 Q CA -0.211 55.551 55.803 -0.068 0.000 0.911 172 Q CB 0.242 28.958 28.738 -0.036 0.000 1.227 172 Q HN 0.422 nan 8.270 nan 0.000 0.418 173 R N 3.368 123.777 120.500 -0.153 0.000 3.688 173 R HA 0.305 4.652 4.340 0.011 0.000 0.194 173 R C -0.120 176.123 176.300 -0.095 0.000 1.677 173 R CA 0.120 56.042 56.100 -0.295 0.000 1.351 173 R CB -0.502 29.550 30.300 -0.414 0.000 1.338 173 R HN 0.742 nan 8.270 nan 0.000 0.731 174 G N 1.390 110.203 108.800 0.022 0.000 2.528 174 G HA2 0.455 4.422 3.960 0.011 0.000 0.289 174 G HA3 0.455 4.422 3.960 0.011 0.000 0.289 174 G C -1.403 173.686 174.900 0.313 0.000 1.192 174 G CA -0.508 44.681 45.100 0.148 0.000 0.921 174 G HN 0.377 nan 8.290 nan 0.000 0.512 175 L N -0.350 121.003 121.223 0.216 0.000 2.565 175 L HA 0.562 4.908 4.340 0.011 0.000 0.261 175 L C -1.162 175.756 176.870 0.080 0.000 0.932 175 L CA -0.487 54.445 54.840 0.153 0.000 0.878 175 L CB 2.012 44.163 42.059 0.153 0.000 1.333 175 L HN 0.467 nan 8.230 nan 0.000 0.409 176 I N 5.530 126.113 120.570 0.021 0.000 2.420 176 I HA 0.487 4.664 4.170 0.011 0.000 0.282 176 I C -0.835 175.220 176.117 -0.103 0.000 1.019 176 I CA -0.791 60.495 61.300 -0.024 0.000 1.130 176 I CB 1.762 39.760 38.000 -0.004 0.000 1.262 176 I HN 0.200 nan 8.210 nan 0.000 0.454 177 V N 5.511 125.262 119.914 -0.270 0.000 2.435 177 V HA 0.899 5.026 4.120 0.011 0.000 0.290 177 V C 0.140 176.012 176.094 -0.369 0.000 1.030 177 V CA -0.292 61.754 62.300 -0.424 0.000 0.881 177 V CB 1.499 32.812 31.823 -0.851 0.000 0.983 177 V HN 0.857 nan 8.190 nan 0.000 0.445 178 A N 6.389 129.094 122.820 -0.192 0.000 2.608 178 A HA 0.887 5.213 4.320 0.011 0.000 0.292 178 A C -3.268 174.282 177.584 -0.056 0.000 1.066 178 A CA -1.404 50.580 52.037 -0.088 0.000 0.676 178 A CB 2.038 21.021 19.000 -0.027 0.000 1.277 178 A HN 0.568 nan 8.150 nan 0.000 0.413 179 P HA 0.400 nan 4.420 nan 0.000 0.274 179 P C -2.498 174.800 177.300 -0.003 0.000 1.231 179 P CA -0.914 62.176 63.100 -0.016 0.000 0.790 179 P CB -0.113 31.585 31.700 -0.004 0.000 0.951 180 P HA -0.095 nan 4.420 nan 0.000 0.269 180 P C 0.364 177.677 177.300 0.020 0.000 1.205 180 P CA 0.425 63.525 63.100 -0.001 0.000 0.780 180 P CB 0.127 31.821 31.700 -0.010 0.000 0.858 181 K N -0.246 120.172 120.400 0.029 0.000 3.467 181 K HA -0.238 4.089 4.320 0.011 0.000 0.309 181 K C 0.499 177.165 176.600 0.110 0.000 1.350 181 K CA 0.900 57.221 56.287 0.057 0.000 0.934 181 K CB -1.911 30.621 32.500 0.052 0.000 1.312 181 K HN 0.483 nan 8.250 nan 0.000 0.461 182 A N 0.592 123.471 122.820 0.098 0.000 2.275 182 A HA 0.451 4.777 4.320 0.011 0.000 0.212 182 A C 1.416 179.116 177.584 0.194 0.000 1.201 182 A CA 1.356 53.485 52.037 0.153 0.000 0.843 182 A CB 0.069 19.121 19.000 0.088 0.000 0.873 182 A HN 1.290 nan 8.150 nan 0.000 0.492 183 G N 0.783 109.641 108.800 0.097 0.000 2.160 183 G HA2 -0.350 3.616 3.960 0.011 0.000 0.244 183 G HA3 -0.350 3.616 3.960 0.011 0.000 0.244 183 G C 0.880 175.796 174.900 0.027 0.000 1.022 183 G CA 0.887 45.997 45.100 0.016 0.000 0.741 183 G HN 0.854 nan 8.290 nan 0.000 0.508 184 K N -1.004 119.414 120.400 0.029 0.000 2.116 184 K HA 0.112 4.439 4.320 0.011 0.000 0.203 184 K C 1.368 177.972 176.600 0.007 0.000 1.052 184 K CA 1.132 57.429 56.287 0.017 0.000 0.952 184 K CB -0.118 32.383 32.500 0.002 0.000 0.729 184 K HN 0.268 nan 8.250 nan 0.000 0.446 188 L N 1.340 122.573 121.223 0.016 0.000 2.043 188 L HA -0.223 4.124 4.340 0.011 0.000 0.212 188 L C 2.361 179.244 176.870 0.022 0.000 1.075 188 L CA 2.657 57.510 54.840 0.021 0.000 0.752 188 L CB -0.666 41.406 42.059 0.020 0.000 0.891 188 L HN 0.550 nan 8.230 nan 0.000 0.432 189 Q N -1.029 118.780 119.800 0.014 0.000 2.030 189 Q HA -0.267 4.080 4.340 0.011 0.000 0.204 189 Q C 2.136 178.147 176.000 0.018 0.000 0.986 189 Q CA 1.743 57.554 55.803 0.014 0.000 0.843 189 Q CB -0.501 28.240 28.738 0.004 0.000 0.904 189 Q HN 0.584 nan 8.270 nan 0.000 0.420 190 N N 1.276 119.984 118.700 0.014 0.000 2.036 190 N HA -0.187 4.560 4.740 0.011 0.000 0.195 190 N C 1.695 177.223 175.510 0.031 0.000 1.037 190 N CA 1.591 54.652 53.050 0.018 0.000 0.855 190 N CB -0.286 38.209 38.487 0.012 0.000 1.033 190 N HN 0.256 nan 8.380 nan 0.000 0.423 191 I N 0.694 121.284 120.570 0.033 0.000 2.194 191 I HA -0.278 3.899 4.170 0.011 0.000 0.246 191 I C 2.474 178.622 176.117 0.052 0.000 1.093 191 I CA 1.354 62.680 61.300 0.043 0.000 1.355 191 I CB -0.697 37.328 38.000 0.040 0.000 1.046 191 I HN 0.129 nan 8.210 nan 0.000 0.413 192 A N 0.681 123.528 122.820 0.044 0.000 1.908 192 A HA -0.314 4.012 4.320 0.011 0.000 0.218 192 A C 2.387 180.005 177.584 0.057 0.000 1.181 192 A CA 2.285 54.350 52.037 0.047 0.000 0.627 192 A CB -0.802 18.220 19.000 0.037 0.000 0.818 192 A HN 0.617 nan 8.150 nan 0.000 0.445 193 Q N -0.651 119.181 119.800 0.055 0.000 2.123 193 Q HA -0.109 4.237 4.340 0.011 0.000 0.199 193 Q C 2.178 178.236 176.000 0.097 0.000 0.966 193 Q CA 1.796 57.641 55.803 0.069 0.000 0.845 193 Q CB -0.275 28.497 28.738 0.057 0.000 0.907 193 Q HN 0.577 nan 8.270 nan 0.000 0.439 194 S N 0.842 116.591 115.700 0.082 0.000 2.348 194 S HA -0.164 4.312 4.470 0.011 0.000 0.221 194 S C 1.980 176.660 174.600 0.133 0.000 1.033 194 S CA 1.430 59.681 58.200 0.085 0.000 1.010 194 S CB -0.618 62.618 63.200 0.060 0.000 0.891 194 S HN 0.602 nan 8.310 nan 0.000 0.442 195 I N -0.062 120.608 120.570 0.167 0.000 2.756 195 I HA 0.108 4.284 4.170 0.011 0.000 0.262 195 I C 2.324 178.560 176.117 0.197 0.000 1.225 195 I CA 1.122 62.595 61.300 0.288 0.000 1.472 195 I CB -0.674 37.468 38.000 0.237 0.000 1.094 195 I HN 0.309 nan 8.210 nan 0.000 0.454 196 A N 0.868 123.767 122.820 0.132 0.000 1.930 196 A HA -0.198 4.129 4.320 0.011 0.000 0.217 196 A C 2.319 179.948 177.584 0.075 0.000 1.175 196 A CA 1.532 53.621 52.037 0.087 0.000 0.627 196 A CB -1.024 18.015 19.000 0.066 0.000 0.815 196 A HN 0.652 nan 8.150 nan 0.000 0.443 197 Y N 0.299 120.589 120.300 -0.017 0.000 2.269 197 Y HA -0.078 4.478 4.550 0.011 0.000 0.294 197 Y C 1.688 177.525 175.900 -0.104 0.000 1.120 197 Y CA 1.591 59.664 58.100 -0.046 0.000 1.159 197 Y CB 0.150 38.588 38.460 -0.038 0.000 1.024 197 Y HN 0.356 nan 8.280 nan 0.000 0.532 198 N N -1.000 117.750 118.700 0.082 0.000 2.353 198 N HA 0.061 4.807 4.740 0.011 0.000 0.185 198 N C -1.044 174.083 175.510 -0.638 0.000 1.098 198 N CA 0.526 53.412 53.050 -0.274 0.000 0.872 198 N CB 0.212 38.422 38.487 -0.461 0.000 0.970 198 N HN 0.345 nan 8.380 nan 0.000 0.467 199 H N -1.866 117.239 119.070 0.058 0.000 2.699 199 H HA 0.217 4.780 4.556 0.011 0.000 0.256 199 H C -2.089 173.240 175.328 0.001 0.000 1.376 199 H CA -1.130 54.932 56.048 0.024 0.000 1.549 199 H CB 1.714 31.490 29.762 0.023 0.000 1.686 199 H HN -0.010 nan 8.280 nan 0.000 0.550 200 P HA -0.106 nan 4.420 nan 0.000 0.221 200 P C 1.265 178.572 177.300 0.011 0.000 1.155 200 P CA 0.802 63.906 63.100 0.006 0.000 0.812 200 P CB 0.463 32.141 31.700 -0.037 0.000 0.801 201 D N 0.204 120.623 120.400 0.031 0.000 2.133 201 D HA -0.152 4.495 4.640 0.011 0.000 0.195 201 D C 0.243 176.549 176.300 0.010 0.000 0.997 201 D CA 0.763 54.773 54.000 0.016 0.000 0.840 201 D CB -1.689 39.132 40.800 0.035 0.000 0.947 201 D HN 0.095 nan 8.370 nan 0.000 0.452 202 C N 1.903 121.223 119.300 0.032 0.000 2.648 202 C HA 0.298 4.764 4.460 0.011 0.000 0.415 202 C C 0.778 175.767 174.990 -0.002 0.000 1.366 202 C CA -1.165 57.856 59.018 0.005 0.000 1.756 202 C CB -0.014 27.719 27.740 -0.011 0.000 2.549 202 C HN 0.101 nan 8.230 nan 0.000 0.597 203 V N 5.824 125.730 119.914 -0.013 0.000 2.529 203 V HA 0.119 4.246 4.120 0.011 0.000 0.292 203 V C 0.278 176.371 176.094 -0.002 0.000 1.028 203 V CA 0.217 62.508 62.300 -0.014 0.000 1.074 203 V CB 0.097 31.916 31.823 -0.008 0.000 0.958 203 V HN 0.705 nan 8.190 nan 0.000 0.481 207 L N 6.743 128.013 121.223 0.078 0.000 2.280 207 L HA 0.744 5.091 4.340 0.011 0.000 0.287 207 L C -0.949 175.962 176.870 0.068 0.000 1.023 207 L CA 0.044 54.938 54.840 0.090 0.000 0.819 207 L CB 1.270 43.407 42.059 0.131 0.000 1.212 207 L HN 0.582 nan 8.230 nan 0.000 0.420 208 L N 7.204 128.464 121.223 0.060 0.000 2.298 208 L HA 0.545 4.892 4.340 0.011 0.000 0.284 208 L C -0.252 176.661 176.870 0.073 0.000 1.013 208 L CA -0.574 54.298 54.840 0.053 0.000 0.824 208 L CB 1.335 43.421 42.059 0.044 0.000 1.221 208 L HN 0.628 nan 8.230 nan 0.000 0.418 209 I N -0.165 120.441 120.570 0.060 0.000 2.362 209 I HA 0.525 4.701 4.170 0.011 0.000 0.289 209 I C 0.341 176.479 176.117 0.034 0.000 0.994 209 I CA -0.328 61.039 61.300 0.112 0.000 1.158 209 I CB 1.596 39.592 38.000 -0.007 0.000 1.315 209 I HN 0.707 nan 8.210 nan 0.000 0.451 210 D N 3.372 123.881 120.400 0.180 0.000 3.821 210 D HA -0.309 4.337 4.640 0.011 0.000 0.204 210 D C 0.556 176.998 176.300 0.237 0.000 1.303 210 D CA 2.304 56.357 54.000 0.088 0.000 2.340 210 D CB -0.732 39.842 40.800 -0.377 0.000 1.233 210 D HN 0.946 nan 8.370 nan 0.000 0.420 211 E N 1.222 121.505 120.200 0.138 0.000 2.461 211 E HA 0.036 4.392 4.350 0.011 0.000 0.263 211 E C 0.401 177.177 176.600 0.294 0.000 1.143 211 E CA 0.321 56.837 56.400 0.192 0.000 0.994 211 E CB 0.358 30.107 29.700 0.081 0.000 0.973 211 E HN 0.419 nan 8.360 nan 0.000 0.457 212 R N 2.780 123.486 120.500 0.345 0.000 2.740 212 R HA -0.002 4.345 4.340 0.011 0.000 0.263 212 R C -1.839 174.530 176.300 0.116 0.000 0.997 212 R CA -0.532 55.807 56.100 0.397 0.000 1.108 212 R CB -0.278 30.219 30.300 0.328 0.000 0.969 212 R HN 0.411 nan 8.270 nan 0.000 0.431 213 P HA -0.084 nan 4.420 nan 0.000 0.219 213 P C 0.295 177.582 177.300 -0.021 0.000 1.154 213 P CA 1.045 64.103 63.100 -0.070 0.000 0.826 213 P CB 0.201 31.803 31.700 -0.163 0.000 0.795 214 E N 0.678 120.883 120.200 0.008 0.000 2.085 214 E HA -0.193 4.164 4.350 0.011 0.000 0.194 214 E C 2.151 178.758 176.600 0.012 0.000 0.994 214 E CA 1.086 57.492 56.400 0.011 0.000 0.801 214 E CB -0.622 29.093 29.700 0.025 0.000 0.743 214 E HN 0.368 nan 8.360 nan 0.000 0.453 215 E N 0.335 120.550 120.200 0.026 0.000 2.118 215 E HA -0.192 4.165 4.350 0.011 0.000 0.195 215 E C 2.138 178.746 176.600 0.012 0.000 0.992 215 E CA 1.366 57.779 56.400 0.022 0.000 0.804 215 E CB 0.033 29.756 29.700 0.038 0.000 0.741 215 E HN 0.146 nan 8.360 nan 0.000 0.458 216 V N 0.827 120.744 119.914 0.006 0.000 2.261 216 V HA -0.271 3.856 4.120 0.011 0.000 0.246 216 V C 2.391 178.479 176.094 -0.010 0.000 1.047 216 V CA 2.226 64.523 62.300 -0.005 0.000 1.015 216 V CB -1.019 30.791 31.823 -0.021 0.000 0.642 216 V HN 0.288 nan 8.190 nan 0.000 0.446 217 T N -0.705 113.841 114.554 -0.015 0.000 2.652 217 T HA -0.128 4.229 4.350 0.011 0.000 0.267 217 T C 0.999 175.693 174.700 -0.010 0.000 1.039 217 T CA 1.060 63.150 62.100 -0.016 0.000 1.153 217 T CB -0.285 68.572 68.868 -0.017 0.000 0.863 217 T HN 0.478 nan 8.240 nan 0.000 0.428 221 R N 0.646 121.140 120.500 -0.009 0.000 2.189 221 R HA 0.116 4.463 4.340 0.011 0.000 0.218 221 R C 1.703 177.999 176.300 -0.005 0.000 1.074 221 R CA 1.342 57.436 56.100 -0.010 0.000 0.991 221 R CB 0.127 30.421 30.300 -0.010 0.000 0.883 221 R HN 0.175 nan 8.270 nan 0.000 0.457 222 L N 0.026 121.249 121.223 -0.001 0.000 2.664 222 L HA 0.258 4.605 4.340 0.011 0.000 0.233 222 L C -0.263 176.612 176.870 0.008 0.000 1.113 222 L CA 0.280 55.122 54.840 0.004 0.000 0.896 222 L CB 1.177 43.239 42.059 0.004 0.000 1.163 222 L HN -0.232 nan 8.230 nan 0.000 0.497 223 V N 1.146 121.064 119.914 0.007 0.000 2.547 223 V HA 0.385 4.512 4.120 0.011 0.000 0.299 223 V C -0.091 176.007 176.094 0.006 0.000 1.040 223 V CA -0.841 61.466 62.300 0.012 0.000 0.913 223 V CB 1.589 33.420 31.823 0.014 0.000 0.992 223 V HN 0.007 nan 8.190 nan 0.000 0.449 224 K N 4.176 124.581 120.400 0.008 0.000 2.229 224 K HA 0.658 4.985 4.320 0.011 0.000 0.247 224 K C 0.297 176.896 176.600 -0.001 0.000 1.117 224 K CA 0.120 56.405 56.287 -0.003 0.000 1.036 224 K CB 0.669 33.164 32.500 -0.009 0.000 1.654 224 K HN 1.017 nan 8.250 nan 0.000 0.405 225 G N 0.592 109.392 108.800 -0.000 0.000 2.367 225 G HA2 -0.029 3.938 3.960 0.011 0.000 0.272 225 G HA3 -0.029 3.938 3.960 0.011 0.000 0.272 225 G C -1.530 173.376 174.900 0.011 0.000 1.271 225 G CA -0.861 44.242 45.100 0.004 0.000 0.893 225 G HN 0.299 nan 8.290 nan 0.000 0.485 226 E N -0.843 119.371 120.200 0.024 0.000 2.313 226 E HA 0.503 4.859 4.350 0.011 0.000 0.276 226 E C -0.601 176.019 176.600 0.033 0.000 1.031 226 E CA -0.373 56.048 56.400 0.034 0.000 0.857 226 E CB 1.344 31.083 29.700 0.065 0.000 1.040 226 E HN 0.319 nan 8.360 nan 0.000 0.408 227 V N 5.907 125.834 119.914 0.022 0.000 2.315 227 V HA 0.146 4.273 4.120 0.011 0.000 0.265 227 V C -0.485 175.619 176.094 0.017 0.000 1.019 227 V CA -0.716 61.596 62.300 0.020 0.000 0.824 227 V CB 0.954 32.780 31.823 0.004 0.000 1.072 227 V HN 0.466 nan 8.190 nan 0.000 0.448 228 V N 2.827 122.773 119.914 0.053 0.000 2.686 228 V HA 0.843 4.969 4.120 0.011 0.000 0.295 228 V C 0.591 176.715 176.094 0.050 0.000 1.055 228 V CA 0.282 62.621 62.300 0.065 0.000 1.050 228 V CB 1.226 33.146 31.823 0.162 0.000 0.984 228 V HN 0.894 nan 8.190 nan 0.000 0.482 229 A N 3.366 126.202 122.820 0.026 0.000 2.610 229 A HA 0.842 5.169 4.320 0.011 0.000 0.291 229 A C -0.582 177.002 177.584 0.000 0.000 1.086 229 A CA -0.310 51.741 52.037 0.022 0.000 0.677 229 A CB 2.101 21.104 19.000 0.005 0.000 1.278 229 A HN 0.982 nan 8.150 nan 0.000 0.414 230 S N 0.323 116.036 115.700 0.020 0.000 2.609 230 S HA 0.507 4.984 4.470 0.011 0.000 0.250 230 S C -0.262 174.377 174.600 0.064 0.000 1.112 230 S CA 0.394 58.569 58.200 -0.042 0.000 1.102 230 S CB 0.724 63.846 63.200 -0.130 0.000 1.124 230 S HN 1.746 nan 8.310 nan 0.000 0.460 231 T N 2.883 117.410 114.554 -0.045 0.000 2.791 231 T HA 0.203 4.560 4.350 0.011 0.000 0.323 231 T C 1.498 176.211 174.700 0.022 0.000 1.082 231 T CA 0.326 62.360 62.100 -0.110 0.000 1.084 231 T CB -0.138 68.530 68.868 -0.333 0.000 0.992 231 T HN 0.714 nan 8.240 nan 0.000 0.547 232 F N 0.745 120.780 119.950 0.141 0.000 2.451 232 F HA 0.153 4.686 4.527 0.009 0.000 0.299 232 F C 1.860 177.735 175.800 0.124 0.000 1.101 232 F CA 0.540 58.624 58.000 0.140 0.000 1.436 232 F CB -0.984 38.036 39.000 0.033 0.000 1.074 232 F HN 0.511 nan 8.300 nan 0.000 0.553 233 D N 0.765 120.999 120.400 -0.278 0.000 2.149 233 D HA -0.148 4.499 4.640 0.011 0.000 0.198 233 D C 0.775 177.075 176.300 0.001 0.000 0.990 233 D CA 1.006 54.940 54.000 -0.111 0.000 0.839 233 D CB -0.208 40.443 40.800 -0.247 0.000 0.948 233 D HN 0.364 nan 8.370 nan 0.000 0.460 234 E N 1.378 121.557 120.200 -0.036 0.000 2.360 234 E HA 0.157 4.514 4.350 0.011 0.000 0.269 234 E C -2.089 174.519 176.600 0.013 0.000 1.022 234 E CA -1.795 54.547 56.400 -0.096 0.000 0.887 234 E CB 0.057 29.570 29.700 -0.312 0.000 0.990 234 E HN 0.170 nan 8.360 nan 0.000 0.426 235 P HA -0.108 nan 4.420 nan 0.000 0.271 235 P C 0.448 177.839 177.300 0.151 0.000 1.228 235 P CA 0.318 63.461 63.100 0.072 0.000 0.797 235 P CB 0.473 32.192 31.700 0.031 0.000 0.914 236 A N 0.840 123.760 122.820 0.167 0.000 2.067 236 A HA -0.130 4.196 4.320 0.011 0.000 0.219 236 A C 2.046 179.701 177.584 0.118 0.000 1.158 236 A CA 1.853 54.007 52.037 0.194 0.000 0.661 236 A CB -1.478 17.569 19.000 0.079 0.000 0.801 236 A HN 0.601 nan 8.150 nan 0.000 0.452 237 S N -0.171 115.568 115.700 0.065 0.000 2.371 237 S HA -0.128 4.348 4.470 0.011 0.000 0.224 237 S C 2.034 176.643 174.600 0.016 0.000 1.029 237 S CA 1.006 59.232 58.200 0.043 0.000 0.978 237 S CB -0.393 62.830 63.200 0.039 0.000 0.833 237 S HN 0.587 nan 8.310 nan 0.000 0.466 238 R N 0.499 120.974 120.500 -0.041 0.000 2.070 238 R HA -0.049 4.298 4.340 0.011 0.000 0.233 238 R C 2.372 178.627 176.300 -0.075 0.000 1.137 238 R CA 1.750 57.803 56.100 -0.078 0.000 0.945 238 R CB -0.591 29.616 30.300 -0.155 0.000 0.845 238 R HN 0.598 nan 8.270 nan 0.000 0.430 239 H N -0.600 118.442 119.070 -0.046 0.000 2.330 239 H HA -0.218 4.343 4.556 0.009 0.000 0.290 239 H C 2.067 177.314 175.328 -0.135 0.000 1.111 239 H CA 2.113 58.107 56.048 -0.091 0.000 1.226 239 H CB -0.214 29.474 29.762 -0.122 0.000 1.355 239 H HN 0.003 nan 8.280 nan 0.000 0.485 240 V N 0.394 120.297 119.914 -0.018 0.000 2.237 240 V HA -0.301 3.825 4.120 0.011 0.000 0.245 240 V C 2.213 178.338 176.094 0.052 0.000 1.046 240 V CA 2.182 64.448 62.300 -0.057 0.000 1.007 240 V CB -0.611 31.233 31.823 0.036 0.000 0.638 240 V HN 0.420 nan 8.190 nan 0.000 0.445 241 Q N -0.252 119.584 119.800 0.059 0.000 2.050 241 Q HA -0.159 4.188 4.340 0.011 0.000 0.202 241 Q C 2.244 178.288 176.000 0.074 0.000 0.980 241 Q CA 2.039 57.885 55.803 0.072 0.000 0.840 241 Q CB -0.491 28.282 28.738 0.057 0.000 0.898 241 Q HN 0.571 nan 8.270 nan 0.000 0.424 242 V N 0.842 120.795 119.914 0.064 0.000 2.343 242 V HA -0.295 3.832 4.120 0.011 0.000 0.247 242 V C 2.223 178.387 176.094 0.116 0.000 1.051 242 V CA 1.802 64.162 62.300 0.100 0.000 1.036 242 V CB -1.217 30.649 31.823 0.072 0.000 0.654 242 V HN 0.437 nan 8.190 nan 0.000 0.451 243 A N -0.665 122.214 122.820 0.098 0.000 1.902 243 A HA -0.134 4.193 4.320 0.011 0.000 0.217 243 A C 1.456 179.218 177.584 0.297 0.000 1.181 243 A CA 0.998 53.126 52.037 0.152 0.000 0.623 243 A CB -0.331 18.640 19.000 -0.048 0.000 0.818 243 A HN 0.635 nan 8.150 nan 0.000 0.443 247 I N 1.509 122.059 120.570 -0.033 0.000 2.286 247 I HA -0.113 4.064 4.170 0.011 0.000 0.248 247 I C 2.308 178.273 176.117 -0.254 0.000 1.115 247 I CA 2.006 63.169 61.300 -0.229 0.000 1.392 247 I CB -0.163 37.582 38.000 -0.424 0.000 1.065 247 I HN 0.354 nan 8.210 nan 0.000 0.418 248 E N 0.391 120.483 120.200 -0.181 0.000 2.072 248 E HA -0.278 4.079 4.350 0.011 0.000 0.191 248 E C 2.170 178.636 176.600 -0.224 0.000 0.985 248 E CA 1.145 57.423 56.400 -0.203 0.000 0.801 248 E CB -0.419 29.196 29.700 -0.142 0.000 0.750 248 E HN 0.541 nan 8.360 nan 0.000 0.452 249 K N 0.922 121.194 120.400 -0.213 0.000 2.063 249 K HA -0.124 4.202 4.320 0.011 0.000 0.208 249 K C 2.087 178.581 176.600 -0.177 0.000 1.048 249 K CA 1.367 57.533 56.287 -0.201 0.000 0.928 249 K CB -0.090 32.277 32.500 -0.222 0.000 0.713 249 K HN 0.047 nan 8.250 nan 0.000 0.442 250 A N 1.611 124.319 122.820 -0.186 0.000 1.933 250 A HA -0.145 4.182 4.320 0.011 0.000 0.218 250 A C 1.871 179.313 177.584 -0.237 0.000 1.175 250 A CA 1.535 53.467 52.037 -0.175 0.000 0.628 250 A CB -0.324 18.567 19.000 -0.182 0.000 0.814 250 A HN 0.324 nan 8.150 nan 0.000 0.444 251 K N -0.840 119.333 120.400 -0.379 0.000 2.148 251 K HA -0.098 4.228 4.320 0.011 0.000 0.204 251 K C 2.147 178.549 176.600 -0.330 0.000 1.050 251 K CA 0.848 56.760 56.287 -0.625 0.000 0.942 251 K CB -0.167 31.771 32.500 -0.936 0.000 0.724 251 K HN 0.216 nan 8.250 nan 0.000 0.446 252 R N 1.226 121.598 120.500 -0.213 0.000 2.070 252 R HA -0.055 4.292 4.340 0.011 0.000 0.233 252 R C 2.367 178.639 176.300 -0.046 0.000 1.137 252 R CA 1.171 57.206 56.100 -0.109 0.000 0.945 252 R CB -1.076 29.142 30.300 -0.137 0.000 0.845 252 R HN 0.245 nan 8.270 nan 0.000 0.430 253 L N 0.380 121.558 121.223 -0.075 0.000 2.093 253 L HA -0.104 4.243 4.340 0.011 0.000 0.208 253 L C 2.366 179.282 176.870 0.077 0.000 1.085 253 L CA 0.800 55.624 54.840 -0.027 0.000 0.755 253 L CB -0.600 41.450 42.059 -0.014 0.000 0.904 253 L HN -0.077 nan 8.230 nan 0.000 0.435 254 V N -0.212 119.741 119.914 0.065 0.000 2.594 254 V HA -0.244 3.883 4.120 0.011 0.000 0.253 254 V C 2.315 178.525 176.094 0.192 0.000 1.069 254 V CA 1.531 63.913 62.300 0.136 0.000 1.082 254 V CB -0.530 31.417 31.823 0.207 0.000 0.680 254 V HN 0.450 nan 8.190 nan 0.000 0.469 255 E N -0.877 119.450 120.200 0.211 0.000 2.204 255 E HA -0.182 4.175 4.350 0.011 0.000 0.195 255 E C 1.945 178.657 176.600 0.187 0.000 0.990 255 E CA 0.821 57.348 56.400 0.211 0.000 0.821 255 E CB -0.112 29.711 29.700 0.205 0.000 0.750 255 E HN 0.716 nan 8.360 nan 0.000 0.477 256 H N 0.026 119.128 119.070 0.053 0.000 2.547 256 H HA 0.082 4.644 4.556 0.011 0.000 0.266 256 H C 0.075 175.427 175.328 0.040 0.000 0.988 256 H CA 0.380 56.456 56.048 0.045 0.000 1.147 256 H CB 0.307 30.102 29.762 0.054 0.000 1.365 256 H HN 0.030 nan 8.280 nan 0.000 0.589 257 K N 0.598 121.078 120.400 0.134 0.000 3.251 257 K HA -0.139 4.188 4.320 0.011 0.000 0.282 257 K C -0.381 176.265 176.600 0.077 0.000 1.201 257 K CA 0.449 56.784 56.287 0.079 0.000 0.827 257 K CB -0.993 31.533 32.500 0.044 0.000 1.286 257 K HN 0.309 nan 8.250 nan 0.000 0.503 258 K N 0.767 121.223 120.400 0.094 0.000 2.106 258 K HA 0.290 4.617 4.320 0.011 0.000 0.246 258 K C -0.567 176.055 176.600 0.036 0.000 0.987 258 K CA -0.774 55.549 56.287 0.061 0.000 0.904 258 K CB 0.822 33.362 32.500 0.066 0.000 1.071 258 K HN 0.003 nan 8.250 nan 0.000 0.453 259 D N 1.006 121.414 120.400 0.013 0.000 2.392 259 D HA 0.223 4.870 4.640 0.011 0.000 0.228 259 D C -1.160 175.132 176.300 -0.013 0.000 1.074 259 D CA -0.271 53.727 54.000 -0.005 0.000 0.838 259 D CB 1.321 42.109 40.800 -0.020 0.000 1.067 259 D HN -0.006 nan 8.370 nan 0.000 0.511 260 V N 3.184 123.088 119.914 -0.017 0.000 2.513 260 V HA 0.520 4.647 4.120 0.011 0.000 0.299 260 V C -0.254 175.819 176.094 -0.035 0.000 1.035 260 V CA -0.803 61.482 62.300 -0.024 0.000 0.889 260 V CB 1.508 33.310 31.823 -0.034 0.000 0.988 260 V HN 0.371 nan 8.190 nan 0.000 0.440 261 I N 5.235 125.789 120.570 -0.027 0.000 2.447 261 I HA 0.480 4.657 4.170 0.011 0.000 0.287 261 I C -0.370 175.742 176.117 -0.008 0.000 1.023 261 I CA -0.057 61.227 61.300 -0.026 0.000 1.083 261 I CB 1.757 39.742 38.000 -0.024 0.000 1.245 261 I HN 0.437 nan 8.210 nan 0.000 0.434 262 I N 6.804 127.370 120.570 -0.007 0.000 2.330 262 I HA 0.317 4.493 4.170 0.011 0.000 0.289 262 I C -0.401 175.745 176.117 0.049 0.000 1.001 262 I CA -0.586 60.729 61.300 0.024 0.000 1.193 262 I CB 0.975 38.989 38.000 0.024 0.000 1.345 262 I HN 0.261 nan 8.210 nan 0.000 0.461 263 L N 7.162 128.417 121.223 0.053 0.000 2.389 263 L HA 0.261 4.608 4.340 0.011 0.000 0.265 263 L C -0.203 176.708 176.870 0.068 0.000 1.167 263 L CA -0.592 54.282 54.840 0.057 0.000 1.045 263 L CB 0.374 42.460 42.059 0.044 0.000 1.351 263 L HN 0.459 nan 8.230 nan 0.000 0.419 264 L N 2.716 123.993 121.223 0.091 0.000 2.367 264 L HA 0.247 4.593 4.340 0.011 0.000 0.275 264 L C 0.060 176.955 176.870 0.043 0.000 1.129 264 L CA 0.513 55.405 54.840 0.088 0.000 0.839 264 L CB 0.796 42.938 42.059 0.139 0.000 1.133 264 L HN 0.369 nan 8.230 nan 0.000 0.453 265 D N 3.246 123.662 120.400 0.026 0.000 2.217 265 D HA 0.234 4.881 4.640 0.011 0.000 0.243 265 D C -0.480 175.810 176.300 -0.016 0.000 1.054 265 D CA -0.089 53.916 54.000 0.009 0.000 0.838 265 D CB 1.347 42.159 40.800 0.019 0.000 1.162 265 D HN 0.698 nan 8.370 nan 0.000 0.472 266 S N 2.898 118.580 115.700 -0.030 0.000 3.968 266 S HA -0.186 4.291 4.470 0.011 0.000 0.373 266 S C 1.131 175.683 174.600 -0.080 0.000 0.974 266 S CA 0.274 58.445 58.200 -0.048 0.000 1.124 266 S CB -1.563 61.612 63.200 -0.041 0.000 0.862 266 S HN 0.703 nan 8.310 nan 0.000 0.492 267 I N 1.455 121.963 120.570 -0.104 0.000 2.454 267 I HA -0.211 3.965 4.170 0.011 0.000 0.254 267 I C 2.389 178.454 176.117 -0.086 0.000 1.156 267 I CA 2.138 63.334 61.300 -0.174 0.000 1.433 267 I CB -0.172 37.612 38.000 -0.360 0.000 1.082 267 I HN 0.800 nan 8.210 nan 0.000 0.432 268 T N -1.372 113.173 114.554 -0.014 0.000 2.867 268 T HA -0.141 4.216 4.350 0.011 0.000 0.268 268 T C 2.016 176.717 174.700 0.002 0.000 1.057 268 T CA 0.590 62.731 62.100 0.068 0.000 1.136 268 T CB -0.343 68.559 68.868 0.057 0.000 0.874 268 T HN 0.344 nan 8.240 nan 0.000 0.466 269 R N 0.411 120.873 120.500 -0.063 0.000 2.096 269 R HA 0.074 4.421 4.340 0.011 0.000 0.235 269 R C 2.419 178.608 176.300 -0.185 0.000 1.127 269 R CA 1.009 57.036 56.100 -0.123 0.000 0.968 269 R CB -1.020 29.189 30.300 -0.152 0.000 0.861 269 R HN 0.374 nan 8.270 nan 0.000 0.440 270 L N 1.174 122.275 121.223 -0.202 0.000 2.017 270 L HA -0.080 4.266 4.340 0.011 0.000 0.208 270 L C 2.328 179.048 176.870 -0.252 0.000 1.073 270 L CA 1.982 56.624 54.840 -0.331 0.000 0.745 270 L CB -0.829 41.014 42.059 -0.359 0.000 0.894 270 L HN 0.136 nan 8.230 nan 0.000 0.432 271 A N -0.441 122.400 122.820 0.035 0.000 1.940 271 A HA -0.229 4.098 4.320 0.011 0.000 0.219 271 A C 2.378 180.032 177.584 0.117 0.000 1.176 271 A CA 1.888 54.059 52.037 0.223 0.000 0.631 271 A CB -0.529 18.618 19.000 0.246 0.000 0.814 271 A HN 0.548 nan 8.150 nan 0.000 0.446 272 R N -0.555 119.953 120.500 0.014 0.000 2.090 272 R HA 0.055 4.402 4.340 0.011 0.000 0.228 272 R C 2.427 178.711 176.300 -0.026 0.000 1.110 272 R CA 1.046 57.143 56.100 -0.004 0.000 0.973 272 R CB -0.437 29.842 30.300 -0.034 0.000 0.869 272 R HN 0.472 nan 8.270 nan 0.000 0.440 273 A N 0.466 123.215 122.820 -0.117 0.000 1.972 273 A HA -0.158 4.169 4.320 0.011 0.000 0.219 273 A C 1.573 179.116 177.584 -0.068 0.000 1.169 273 A CA 1.094 53.047 52.037 -0.139 0.000 0.635 273 A CB -0.488 18.352 19.000 -0.266 0.000 0.810 273 A HN 0.254 nan 8.150 nan 0.000 0.446 274 Y N 0.032 120.336 120.300 0.006 0.000 2.242 274 Y HA -0.139 4.415 4.550 0.007 0.000 0.291 274 Y C 2.448 178.362 175.900 0.023 0.000 1.137 274 Y CA 1.102 59.214 58.100 0.021 0.000 1.181 274 Y CB -0.726 37.751 38.460 0.027 0.000 0.989 274 Y HN 0.455 nan 8.280 nan 0.000 0.527 275 N N -0.305 118.500 118.700 0.175 0.000 2.058 275 N HA -0.152 4.594 4.740 0.011 0.000 0.191 275 N C 1.659 177.214 175.510 0.075 0.000 1.037 275 N CA 2.213 55.323 53.050 0.101 0.000 0.848 275 N CB -0.486 38.039 38.487 0.063 0.000 1.021 275 N HN 0.225 nan 8.380 nan 0.000 0.422 276 T N -0.451 114.139 114.554 0.058 0.000 2.759 276 T HA -0.049 4.308 4.350 0.011 0.000 0.269 276 T C 0.597 175.333 174.700 0.061 0.000 1.042 276 T CA 0.823 62.951 62.100 0.047 0.000 1.140 276 T CB -0.093 68.795 68.868 0.034 0.000 0.864 276 T HN -0.016 nan 8.240 nan 0.000 0.455 277 V N 2.280 122.244 119.914 0.084 0.000 2.270 277 V HA 0.609 4.736 4.120 0.011 0.000 0.263 277 V C -0.553 175.609 176.094 0.113 0.000 1.066 277 V CA -0.311 62.047 62.300 0.095 0.000 0.857 277 V CB 0.736 32.623 31.823 0.107 0.000 1.099 277 V HN 0.184 nan 8.190 nan 0.000 0.476 278 V N 6.765 126.726 119.914 0.080 0.000 2.966 278 V HA 0.482 4.609 4.120 0.011 0.000 0.288 278 V C -2.515 173.606 176.094 0.045 0.000 1.380 278 V CA -1.418 60.922 62.300 0.068 0.000 0.966 278 V CB 2.883 34.747 31.823 0.069 0.000 1.115 278 V HN 0.723 nan 8.190 nan 0.000 0.436 279 P HA 0.335 nan 4.420 nan 0.000 0.264 279 P C -0.302 177.010 177.300 0.020 0.000 1.183 279 P CA 0.405 63.519 63.100 0.024 0.000 0.763 279 P CB 0.492 32.202 31.700 0.016 0.000 0.807 280 A N 2.852 125.683 122.820 0.018 0.000 2.462 280 A HA 0.439 4.766 4.320 0.011 0.000 0.243 280 A C 0.268 177.858 177.584 0.010 0.000 1.076 280 A CA 0.222 52.267 52.037 0.015 0.000 0.773 280 A CB 0.042 19.051 19.000 0.014 0.000 1.010 280 A HN 0.482 nan 8.150 nan 0.000 0.493 281 S N 0.752 116.457 115.700 0.009 0.000 2.542 281 S HA 0.542 5.019 4.470 0.011 0.000 0.293 281 S C 1.414 176.017 174.600 0.005 0.000 1.089 281 S CA -0.089 58.113 58.200 0.005 0.000 0.961 281 S CB 1.862 65.064 63.200 0.003 0.000 1.062 281 S HN 1.081 nan 8.310 nan 0.000 0.483 282 G N 1.667 110.469 108.800 0.003 0.000 2.442 282 G HA2 -0.123 3.844 3.960 0.011 0.000 0.219 282 G HA3 -0.123 3.844 3.960 0.011 0.000 0.219 282 G C 0.126 175.027 174.900 0.003 0.000 1.141 282 G CA 0.898 46.000 45.100 0.003 0.000 0.763 282 G HN 0.550 nan 8.290 nan 0.000 0.554 283 K N -0.143 120.258 120.400 0.002 0.000 2.174 283 K HA 0.511 4.837 4.320 0.011 0.000 0.275 283 K C -0.503 176.098 176.600 0.002 0.000 1.015 283 K CA -0.567 55.720 56.287 0.001 0.000 0.933 283 K CB 2.409 34.909 32.500 -0.001 0.000 1.025 283 K HN 0.098 nan 8.250 nan 0.000 0.463 284 V N 0.420 120.334 119.914 0.001 0.000 2.709 284 V HA 0.471 4.598 4.120 0.011 0.000 0.308 284 V C -0.437 175.656 176.094 -0.001 0.000 1.062 284 V CA -1.188 61.112 62.300 0.001 0.000 0.901 284 V CB 1.101 32.926 31.823 0.003 0.000 1.003 284 V HN 0.634 nan 8.190 nan 0.000 0.425 285 L N 2.564 123.785 121.223 -0.004 0.000 2.476 285 L HA 0.364 4.711 4.340 0.011 0.000 0.255 285 L C 1.283 178.150 176.870 -0.005 0.000 1.218 285 L CA 0.195 55.031 54.840 -0.007 0.000 0.819 285 L CB 1.096 43.146 42.059 -0.014 0.000 1.119 285 L HN 1.003 nan 8.230 nan 0.000 0.485 286 T N 0.124 114.675 114.554 -0.005 0.000 2.934 286 T HA 0.279 4.635 4.350 0.011 0.000 0.306 286 T C 0.937 175.636 174.700 -0.001 0.000 1.042 286 T CA 0.706 62.805 62.100 -0.001 0.000 1.145 286 T CB 0.294 69.163 68.868 0.001 0.000 0.982 286 T HN 0.911 nan 8.240 nan 0.000 0.544 287 G N 2.491 111.292 108.800 0.002 0.000 2.194 287 G HA2 0.001 3.968 3.960 0.011 0.000 0.236 287 G HA3 0.001 3.968 3.960 0.011 0.000 0.236 287 G C 1.246 176.147 174.900 0.002 0.000 0.987 287 G CA 0.534 45.636 45.100 0.002 0.000 0.635 287 G HN 2.182 nan 8.290 nan 0.000 0.520 288 G N -1.689 107.112 108.800 0.002 0.000 2.258 288 G HA2 0.027 3.994 3.960 0.011 0.000 0.233 288 G HA3 0.027 3.994 3.960 0.011 0.000 0.233 288 G C 1.216 176.119 174.900 0.004 0.000 1.006 288 G CA 1.273 46.375 45.100 0.003 0.000 0.620 288 G HN 2.131 nan 8.290 nan 0.000 0.511 289 V N 2.186 122.101 119.914 0.002 0.000 2.599 289 V HA 0.411 4.538 4.120 0.011 0.000 0.300 289 V C 0.684 176.780 176.094 0.003 0.000 1.034 289 V CA 0.216 62.518 62.300 0.003 0.000 1.115 289 V CB 1.171 32.991 31.823 -0.006 0.000 0.934 289 V HN 0.393 nan 8.190 nan 0.000 0.485 290 D N 4.913 125.319 120.400 0.010 0.000 2.443 290 D HA 0.191 4.838 4.640 0.011 0.000 0.239 290 D C 0.943 177.244 176.300 0.002 0.000 1.136 290 D CA 0.686 54.691 54.000 0.009 0.000 0.879 290 D CB 1.839 42.650 40.800 0.018 0.000 1.195 290 D HN 0.731 nan 8.370 nan 0.000 0.443 291 A N 3.940 126.760 122.820 -0.000 0.000 1.933 291 A HA -0.222 4.105 4.320 0.011 0.000 0.218 291 A C 1.710 179.292 177.584 -0.003 0.000 1.175 291 A CA 1.461 53.495 52.037 -0.005 0.000 0.628 291 A CB -0.267 18.730 19.000 -0.004 0.000 0.814 291 A HN 0.612 nan 8.150 nan 0.000 0.444 292 N N -0.865 117.837 118.700 0.003 0.000 2.273 292 N HA 0.335 5.082 4.740 0.011 0.000 0.231 292 N C 0.556 176.075 175.510 0.015 0.000 1.134 292 N CA 0.641 53.695 53.050 0.006 0.000 0.856 292 N CB 0.084 38.569 38.487 -0.003 0.000 1.068 292 N HN 0.246 nan 8.380 nan 0.000 0.510 293 A N -0.425 122.405 122.820 0.015 0.000 2.345 293 A HA 0.317 4.644 4.320 0.011 0.000 0.225 293 A C 1.074 178.669 177.584 0.019 0.000 1.243 293 A CA -0.032 52.022 52.037 0.027 0.000 0.875 293 A CB -0.071 18.956 19.000 0.044 0.000 0.929 293 A HN 0.348 nan 8.150 nan 0.000 0.502 294 L N -1.579 119.646 121.223 0.003 0.000 2.817 294 L HA 0.108 4.454 4.340 0.011 0.000 0.248 294 L C 2.084 178.948 176.870 -0.011 0.000 1.133 294 L CA 0.122 54.946 54.840 -0.028 0.000 0.935 294 L CB -0.432 41.571 42.059 -0.094 0.000 1.266 294 L HN 0.620 nan 8.230 nan 0.000 0.535 295 H N 2.211 121.245 119.070 -0.060 0.000 2.290 295 H HA -0.159 4.406 4.556 0.015 0.000 0.298 295 H C 1.984 177.280 175.328 -0.053 0.000 1.087 295 H CA 2.046 58.070 56.048 -0.040 0.000 1.291 295 H CB 0.298 30.038 29.762 -0.038 0.000 1.369 295 H HN 0.278 nan 8.280 nan 0.000 0.492 296 R N -0.033 120.434 120.500 -0.055 0.000 2.073 296 R HA -0.082 4.265 4.340 0.011 0.000 0.234 296 R C -0.415 175.736 176.300 -0.248 0.000 1.134 296 R CA 1.582 57.538 56.100 -0.239 0.000 0.952 296 R CB -1.245 28.722 30.300 -0.554 0.000 0.850 296 R HN 0.424 nan 8.270 nan 0.000 0.433 297 P HA -0.166 nan 4.420 nan 0.000 0.215 297 P C 0.616 178.178 177.300 0.435 0.000 1.153 297 P CA 1.441 64.685 63.100 0.241 0.000 0.853 297 P CB 0.035 31.961 31.700 0.376 0.000 0.788 298 K N -0.553 119.992 120.400 0.241 0.000 2.002 298 K HA -0.132 4.194 4.320 0.011 0.000 0.209 298 K C 2.409 179.129 176.600 0.200 0.000 1.048 298 K CA 1.159 57.604 56.287 0.263 0.000 0.930 298 K CB -0.346 32.177 32.500 0.039 0.000 0.714 298 K HN -0.035 nan 8.250 nan 0.000 0.438 299 R N 0.485 120.984 120.500 -0.000 0.000 2.096 299 R HA -0.156 4.190 4.340 0.011 0.000 0.235 299 R C 2.212 178.584 176.300 0.120 0.000 1.127 299 R CA 1.406 57.500 56.100 -0.011 0.000 0.968 299 R CB -0.312 29.910 30.300 -0.129 0.000 0.861 299 R HN 0.200 nan 8.270 nan 0.000 0.440 300 F N 0.338 120.325 119.950 0.062 0.000 2.075 300 F HA -0.248 4.285 4.527 0.011 0.000 0.297 300 F C 1.960 177.838 175.800 0.130 0.000 1.113 300 F CA 1.719 59.782 58.000 0.105 0.000 1.218 300 F CB -0.465 38.643 39.000 0.179 0.000 0.984 300 F HN 0.037 nan 8.300 nan 0.000 0.472 301 F N 1.020 121.196 119.950 0.376 0.000 2.186 301 F HA 0.096 4.629 4.527 0.010 0.000 0.299 301 F C 2.270 178.099 175.800 0.049 0.000 1.090 301 F CA 1.488 59.595 58.000 0.178 0.000 1.307 301 F CB -1.033 38.002 39.000 0.059 0.000 1.019 301 F HN -0.033 nan 8.300 nan 0.000 0.489 302 G N -0.672 108.163 108.800 0.058 0.000 2.848 302 G HA2 0.043 4.010 3.960 0.011 0.000 0.208 302 G HA3 0.043 4.010 3.960 0.011 0.000 0.208 302 G C 1.704 176.547 174.900 -0.096 0.000 1.152 302 G CA 0.506 45.566 45.100 -0.066 0.000 0.789 302 G HN 0.556 nan 8.290 nan 0.000 0.531 303 A N 0.918 123.669 122.820 -0.114 0.000 1.902 303 A HA 0.461 4.787 4.320 0.011 0.000 0.217 303 A C 1.931 179.494 177.584 -0.035 0.000 1.181 303 A CA 1.127 53.124 52.037 -0.067 0.000 0.623 303 A CB -0.634 18.218 19.000 -0.245 0.000 0.818 303 A HN 0.909 nan 8.150 nan 0.000 0.443 304 A N 0.386 123.094 122.820 -0.186 0.000 2.565 304 A HA 0.441 4.768 4.320 0.011 0.000 0.237 304 A C 0.666 178.179 177.584 -0.119 0.000 1.053 304 A CA 0.736 52.673 52.037 -0.166 0.000 0.755 304 A CB -0.142 18.691 19.000 -0.278 0.000 0.980 304 A HN 0.846 nan 8.150 nan 0.000 0.506 305 R N 0.750 121.207 120.500 -0.072 0.000 2.789 305 R HA 0.452 4.799 4.340 0.011 0.000 0.279 305 R C -1.368 174.885 176.300 -0.078 0.000 1.010 305 R CA -0.983 55.059 56.100 -0.097 0.000 0.855 305 R CB 0.675 30.906 30.300 -0.115 0.000 1.312 305 R HN 0.561 nan 8.270 nan 0.000 0.479 306 N N -0.405 118.237 118.700 -0.097 0.000 2.361 306 N HA 0.563 5.310 4.740 0.011 0.000 0.302 306 N C -1.535 173.925 175.510 -0.082 0.000 1.074 306 N CA -0.557 52.449 53.050 -0.073 0.000 0.850 306 N CB 2.284 40.734 38.487 -0.063 0.000 1.228 306 N HN 0.462 nan 8.380 nan 0.000 0.491 307 V N 2.058 121.935 119.914 -0.061 0.000 2.656 307 V HA 0.313 4.439 4.120 0.011 0.000 0.307 307 V C 0.949 177.015 176.094 -0.047 0.000 1.051 307 V CA -0.603 61.654 62.300 -0.070 0.000 0.893 307 V CB 1.701 33.485 31.823 -0.064 0.000 0.999 307 V HN 0.774 nan 8.190 nan 0.000 0.426 308 E N 1.489 121.659 120.200 -0.050 0.000 2.152 308 E HA -0.158 4.199 4.350 0.011 0.000 0.192 308 E C 1.431 178.014 176.600 -0.029 0.000 0.983 308 E CA 0.977 57.356 56.400 -0.034 0.000 0.818 308 E CB 0.277 29.957 29.700 -0.034 0.000 0.758 308 E HN 0.823 nan 8.360 nan 0.000 0.467 309 E N -0.203 119.977 120.200 -0.034 0.000 2.160 309 E HA -0.047 4.310 4.350 0.011 0.000 0.195 309 E C 0.539 177.131 176.600 -0.013 0.000 0.991 309 E CA 1.064 57.450 56.400 -0.024 0.000 0.810 309 E CB 0.094 29.777 29.700 -0.028 0.000 0.742 309 E HN 0.293 nan 8.360 nan 0.000 0.466 310 G N -2.150 106.644 108.800 -0.011 0.000 2.402 310 G HA2 0.440 4.407 3.960 0.011 0.000 0.666 310 G HA3 0.440 4.407 3.960 0.011 0.000 0.666 310 G C 0.008 174.916 174.900 0.013 0.000 1.402 310 G CA -0.557 44.544 45.100 0.001 0.000 0.920 310 G HN 0.759 nan 8.290 nan 0.000 0.651 311 G N -0.964 107.845 108.800 0.016 0.000 2.781 311 G HA2 0.501 4.468 3.960 0.011 0.000 0.683 311 G HA3 0.501 4.468 3.960 0.011 0.000 0.683 311 G C 0.162 175.073 174.900 0.018 0.000 1.390 311 G CA 0.777 45.894 45.100 0.027 0.000 0.850 311 G HN 2.938 nan 8.290 nan 0.000 0.557 312 S N -1.102 114.609 115.700 0.020 0.000 2.565 312 S HA 0.755 5.232 4.470 0.011 0.000 0.269 312 S C -1.379 173.230 174.600 0.015 0.000 1.153 312 S CA -0.479 57.726 58.200 0.008 0.000 0.835 312 S CB 2.193 65.380 63.200 -0.021 0.000 1.122 312 S HN 2.193 nan 8.310 nan 0.000 0.462 313 L N 1.828 123.059 121.223 0.013 0.000 2.349 313 L HA 0.776 5.123 4.340 0.011 0.000 0.278 313 L C -0.916 175.916 176.870 -0.063 0.000 0.996 313 L CA 0.170 55.001 54.840 -0.016 0.000 0.825 313 L CB 1.511 43.578 42.059 0.015 0.000 1.243 313 L HN 0.964 nan 8.230 nan 0.000 0.412 314 T N 6.584 121.093 114.554 -0.075 0.000 2.809 314 T HA 0.653 5.010 4.350 0.011 0.000 0.284 314 T C -0.229 174.418 174.700 -0.089 0.000 0.992 314 T CA -0.148 61.899 62.100 -0.088 0.000 0.957 314 T CB 0.896 69.723 68.868 -0.068 0.000 0.942 314 T HN 0.426 nan 8.240 nan 0.000 0.439 315 I N 4.298 124.792 120.570 -0.126 0.000 2.418 315 I HA 0.515 4.691 4.170 0.011 0.000 0.287 315 I C -0.609 175.515 176.117 0.011 0.000 1.008 315 I CA -0.883 60.376 61.300 -0.069 0.000 1.104 315 I CB 1.587 39.516 38.000 -0.118 0.000 1.264 315 I HN 0.472 nan 8.210 nan 0.000 0.438 316 I N 5.626 126.246 120.570 0.083 0.000 2.439 316 I HA 0.708 4.885 4.170 0.011 0.000 0.285 316 I C -0.140 176.055 176.117 0.129 0.000 1.021 316 I CA -0.447 60.929 61.300 0.126 0.000 1.091 316 I CB 1.843 39.884 38.000 0.070 0.000 1.242 316 I HN 0.613 nan 8.210 nan 0.000 0.439 317 A N 3.655 126.562 122.820 0.145 0.000 2.435 317 A HA 0.862 5.189 4.320 0.011 0.000 0.296 317 A C -0.160 177.419 177.584 -0.009 0.000 1.147 317 A CA -0.622 51.445 52.037 0.050 0.000 0.775 317 A CB 1.808 20.808 19.000 0.001 0.000 1.340 317 A HN 0.679 nan 8.150 nan 0.000 0.427 318 T N -0.867 113.669 114.554 -0.030 0.000 2.845 318 T HA 0.691 5.048 4.350 0.011 0.000 0.288 318 T C -0.131 174.536 174.700 -0.055 0.000 0.980 318 T CA 0.197 62.276 62.100 -0.036 0.000 1.071 318 T CB 1.092 69.947 68.868 -0.023 0.000 0.941 318 T HN 1.782 nan 8.240 nan 0.000 0.487 319 A N 3.987 126.778 122.820 -0.048 0.000 2.365 319 A HA 0.768 5.094 4.320 0.011 0.000 0.318 319 A C -0.645 176.914 177.584 -0.042 0.000 1.091 319 A CA -0.993 51.037 52.037 -0.013 0.000 0.763 319 A CB 1.201 20.240 19.000 0.065 0.000 1.248 319 A HN 0.938 nan 8.150 nan 0.000 0.442 320 L N 2.620 123.833 121.223 -0.016 0.000 2.325 320 L HA 0.685 5.031 4.340 0.011 0.000 0.278 320 L C -0.391 176.448 176.870 -0.052 0.000 1.023 320 L CA -0.539 54.276 54.840 -0.040 0.000 0.811 320 L CB 1.435 43.479 42.059 -0.024 0.000 1.249 320 L HN 0.761 nan 8.230 nan 0.000 0.431 321 I N -1.410 119.109 120.570 -0.085 0.000 3.239 321 I HA 0.505 4.682 4.170 0.011 0.000 0.314 321 I C -0.276 175.811 176.117 -0.050 0.000 1.126 321 I CA -0.845 60.399 61.300 -0.093 0.000 0.973 321 I CB 1.641 39.530 38.000 -0.186 0.000 1.252 321 I HN 0.501 nan 8.210 nan 0.000 0.463 322 D N 1.161 121.540 120.400 -0.035 0.000 2.737 322 D HA -0.183 4.463 4.640 0.011 0.000 0.233 322 D C 0.926 177.217 176.300 -0.015 0.000 1.155 322 D CA 1.356 55.345 54.000 -0.019 0.000 0.667 322 D CB -0.754 40.036 40.800 -0.017 0.000 1.060 322 D HN 0.860 nan 8.370 nan 0.000 0.427 323 T N -1.133 113.413 114.554 -0.013 0.000 2.857 323 T HA 0.248 4.605 4.350 0.011 0.000 0.266 323 T C 1.754 176.447 174.700 -0.012 0.000 1.048 323 T CA 1.950 64.042 62.100 -0.014 0.000 1.139 323 T CB -0.195 68.666 68.868 -0.012 0.000 0.874 323 T HN 0.777 nan 8.240 nan 0.000 0.455 324 G N 0.564 109.360 108.800 -0.007 0.000 2.192 324 G HA2 -0.148 3.819 3.960 0.011 0.000 0.193 324 G HA3 -0.148 3.819 3.960 0.011 0.000 0.193 324 G C 0.272 175.170 174.900 -0.004 0.000 0.999 324 G CA 0.350 45.447 45.100 -0.006 0.000 0.659 324 G HN 0.794 nan 8.290 nan 0.000 0.503 325 S N -0.416 115.283 115.700 -0.003 0.000 2.634 325 S HA 0.801 5.278 4.470 0.011 0.000 0.296 325 S C -0.039 174.565 174.600 0.007 0.000 1.104 325 S CA -0.539 57.662 58.200 0.000 0.000 0.920 325 S CB 1.698 64.897 63.200 -0.003 0.000 1.111 325 S HN 0.241 nan 8.310 nan 0.000 0.493 329 E N 1.125 121.373 120.200 0.079 0.000 2.106 329 E HA -0.056 4.300 4.350 0.011 0.000 0.192 329 E C 1.832 178.532 176.600 0.166 0.000 0.984 329 E CA 1.094 57.578 56.400 0.141 0.000 0.806 329 E CB 0.358 30.114 29.700 0.094 0.000 0.750 329 E HN 0.109 nan 8.360 nan 0.000 0.458 330 V N 1.921 121.878 119.914 0.071 0.000 2.358 330 V HA -0.227 3.900 4.120 0.011 0.000 0.246 330 V C 2.293 178.362 176.094 -0.042 0.000 1.047 330 V CA 1.415 63.723 62.300 0.014 0.000 1.035 330 V CB -0.411 31.405 31.823 -0.013 0.000 0.658 330 V HN 0.247 nan 8.190 nan 0.000 0.452 331 I N -0.680 119.869 120.570 -0.035 0.000 2.394 331 I HA -0.241 3.936 4.170 0.011 0.000 0.251 331 I C 2.485 178.553 176.117 -0.081 0.000 1.136 331 I CA 1.814 63.030 61.300 -0.140 0.000 1.425 331 I CB -0.528 37.443 38.000 -0.049 0.000 1.079 331 I HN 0.428 nan 8.210 nan 0.000 0.425 332 Y N 2.337 122.627 120.300 -0.017 0.000 2.145 332 Y HA -0.243 4.313 4.550 0.011 0.000 0.286 332 Y C 2.452 178.371 175.900 0.032 0.000 1.145 332 Y CA 1.598 59.726 58.100 0.047 0.000 1.148 332 Y CB -0.292 38.203 38.460 0.057 0.000 0.981 332 Y HN 0.055 nan 8.280 nan 0.000 0.507 333 E N 0.367 120.367 120.200 -0.333 0.000 2.153 333 E HA -0.194 4.162 4.350 0.011 0.000 0.194 333 E C 2.041 178.463 176.600 -0.297 0.000 0.988 333 E CA 1.339 57.494 56.400 -0.408 0.000 0.811 333 E CB -0.142 29.469 29.700 -0.149 0.000 0.746 333 E HN 0.559 nan 8.360 nan 0.000 0.466 334 E N -0.077 119.949 120.200 -0.290 0.000 2.047 334 E HA -0.079 4.277 4.350 0.011 0.000 0.191 334 E C 1.779 178.203 176.600 -0.294 0.000 0.987 334 E CA 0.975 57.176 56.400 -0.331 0.000 0.799 334 E CB -0.351 29.054 29.700 -0.492 0.000 0.752 334 E HN 0.258 nan 8.360 nan 0.000 0.449 335 F N 0.129 119.991 119.950 -0.147 0.000 2.407 335 F HA -0.004 4.529 4.527 0.011 0.000 0.299 335 F C 2.160 177.910 175.800 -0.083 0.000 1.097 335 F CA 0.555 58.461 58.000 -0.157 0.000 1.422 335 F CB 0.009 38.753 39.000 -0.426 0.000 1.067 335 F HN -0.016 nan 8.300 nan 0.000 0.539 336 K N 1.135 121.503 120.400 -0.054 0.000 2.063 336 K HA -0.112 4.214 4.320 0.011 0.000 0.208 336 K C 2.105 178.703 176.600 -0.003 0.000 1.048 336 K CA 1.631 57.852 56.287 -0.110 0.000 0.928 336 K CB -0.778 31.469 32.500 -0.423 0.000 0.713 336 K HN 0.174 nan 8.250 nan 0.000 0.442 337 G N -1.188 107.600 108.800 -0.021 0.000 2.848 337 G HA2 -0.120 3.847 3.960 0.011 0.000 0.208 337 G HA3 -0.120 3.847 3.960 0.011 0.000 0.208 337 G C 1.253 176.194 174.900 0.068 0.000 1.152 337 G CA 1.005 46.110 45.100 0.009 0.000 0.789 337 G HN 0.557 nan 8.290 nan 0.000 0.531 338 T N -2.487 112.161 114.554 0.156 0.000 3.056 338 T HA 0.345 4.702 4.350 0.011 0.000 0.241 338 T C 1.623 176.455 174.700 0.221 0.000 1.006 338 T CA 0.666 62.894 62.100 0.214 0.000 1.115 338 T CB 0.033 69.123 68.868 0.371 0.000 0.939 338 T HN 0.185 nan 8.240 nan 0.000 0.462 339 G N 2.484 111.503 108.800 0.364 0.000 2.611 339 G HA2 0.491 4.457 3.960 0.011 0.000 0.273 339 G HA3 0.491 4.457 3.960 0.011 0.000 0.273 339 G C -0.461 174.521 174.900 0.136 0.000 1.305 339 G CA -0.414 44.864 45.100 0.297 0.000 1.010 339 G HN 0.801 nan 8.290 nan 0.000 0.509 343 L N 2.668 123.981 121.223 0.151 0.000 2.376 343 L HA 0.660 5.007 4.340 0.011 0.000 0.258 343 L C -1.552 175.361 176.870 0.072 0.000 1.013 343 L CA -0.395 54.511 54.840 0.110 0.000 0.822 343 L CB 2.142 44.229 42.059 0.046 0.000 1.388 343 L HN 0.665 nan 8.230 nan 0.000 0.413 344 H N 3.372 122.461 119.070 0.033 0.000 2.974 344 H HA 0.610 5.173 4.556 0.011 0.000 0.366 344 H C -1.505 173.837 175.328 0.024 0.000 1.155 344 H CA -0.556 55.502 56.048 0.016 0.000 1.186 344 H CB 2.138 31.903 29.762 0.005 0.000 1.799 344 H HN 0.452 nan 8.280 nan 0.000 0.541 345 L N 1.096 122.375 121.223 0.092 0.000 2.323 345 L HA 0.537 4.884 4.340 0.011 0.000 0.265 345 L C -0.062 176.856 176.870 0.080 0.000 1.012 345 L CA -0.813 54.080 54.840 0.087 0.000 0.820 345 L CB 2.188 44.293 42.059 0.076 0.000 1.334 345 L HN 0.373 nan 8.230 nan 0.000 0.427 346 S N -0.286 115.450 115.700 0.061 0.000 2.513 346 S HA 0.439 4.916 4.470 0.011 0.000 0.299 346 S C 0.606 175.218 174.600 0.020 0.000 1.087 346 S CA -0.774 57.449 58.200 0.039 0.000 1.012 346 S CB 2.551 65.769 63.200 0.030 0.000 1.044 346 S HN 0.559 nan 8.310 nan 0.000 0.485 347 R N 1.607 122.117 120.500 0.016 0.000 2.081 347 R HA -0.068 4.279 4.340 0.011 0.000 0.235 347 R C 1.591 177.885 176.300 -0.010 0.000 1.131 347 R CA 1.319 57.426 56.100 0.012 0.000 0.960 347 R CB -0.189 30.117 30.300 0.012 0.000 0.856 347 R HN 0.599 nan 8.270 nan 0.000 0.436 348 K N 0.329 120.721 120.400 -0.013 0.000 2.103 348 K HA -0.171 4.156 4.320 0.011 0.000 0.207 348 K C 2.088 178.657 176.600 -0.051 0.000 1.048 348 K CA 1.306 57.579 56.287 -0.023 0.000 0.930 348 K CB -0.228 32.264 32.500 -0.014 0.000 0.716 348 K HN 0.295 nan 8.250 nan 0.000 0.444 349 I N -0.021 120.509 120.570 -0.066 0.000 2.716 349 I HA -0.069 4.108 4.170 0.011 0.000 0.259 349 I C 2.030 177.986 176.117 -0.267 0.000 1.172 349 I CA 0.511 61.737 61.300 -0.122 0.000 1.478 349 I CB 0.097 38.045 38.000 -0.087 0.000 1.104 349 I HN 0.036 nan 8.210 nan 0.000 0.439 350 A N 0.402 123.080 122.820 -0.237 0.000 2.016 350 A HA -0.076 4.251 4.320 0.011 0.000 0.217 350 A C 2.100 179.574 177.584 -0.184 0.000 1.162 350 A CA 0.777 52.594 52.037 -0.366 0.000 0.662 350 A CB -0.389 18.622 19.000 0.019 0.000 0.812 350 A HN 0.415 nan 8.150 nan 0.000 0.450 351 E N 0.294 120.443 120.200 -0.086 0.000 2.070 351 E HA -0.236 4.121 4.350 0.011 0.000 0.197 351 E C 1.742 178.315 176.600 -0.046 0.000 1.004 351 E CA 1.531 57.912 56.400 -0.032 0.000 0.805 351 E CB -0.270 29.416 29.700 -0.025 0.000 0.744 351 E HN 0.697 nan 8.360 nan 0.000 0.451 352 K N 0.127 120.471 120.400 -0.093 0.000 2.555 352 K HA -0.078 4.248 4.320 0.011 0.000 0.193 352 K C 0.088 176.638 176.600 -0.083 0.000 1.032 352 K CA 0.195 56.438 56.287 -0.074 0.000 1.004 352 K CB 0.200 32.654 32.500 -0.077 0.000 0.804 352 K HN -0.068 nan 8.250 nan 0.000 0.496 353 R N -1.388 119.029 120.500 -0.137 0.000 3.892 353 R HA -0.119 4.227 4.340 0.011 0.000 0.441 353 R C -0.679 175.506 176.300 -0.191 0.000 1.052 353 R CA 0.879 56.969 56.100 -0.017 0.000 1.190 353 R CB -2.740 27.625 30.300 0.107 0.000 1.808 353 R HN 0.107 nan 8.270 nan 0.000 0.538 354 V N 1.813 121.472 119.914 -0.425 0.000 2.488 354 V HA 0.483 4.610 4.120 0.011 0.000 0.277 354 V C 0.390 176.085 176.094 -0.665 0.000 1.046 354 V CA 0.380 62.485 62.300 -0.324 0.000 0.986 354 V CB 0.463 32.172 31.823 -0.191 0.000 0.989 354 V HN 0.045 nan 8.190 nan 0.000 0.475 355 F N 4.554 124.523 119.950 0.032 0.000 2.601 355 F HA 0.628 5.162 4.527 0.011 0.000 0.309 355 F C -2.206 173.615 175.800 0.036 0.000 1.089 355 F CA -2.282 55.738 58.000 0.034 0.000 0.940 355 F CB 2.148 41.164 39.000 0.026 0.000 1.273 355 F HN 0.324 nan 8.300 nan 0.000 0.450 356 P HA 0.199 nan 4.420 nan 0.000 0.272 356 P C -0.302 177.090 177.300 0.153 0.000 1.230 356 P CA -0.276 62.987 63.100 0.272 0.000 0.788 356 P CB 1.127 32.932 31.700 0.176 0.000 0.949 357 A N 2.245 125.167 122.820 0.170 0.000 2.276 357 A HA 0.139 4.465 4.320 0.011 0.000 0.212 357 A C 1.101 178.730 177.584 0.074 0.000 1.230 357 A CA -0.290 51.761 52.037 0.023 0.000 0.844 357 A CB -1.536 17.478 19.000 0.024 0.000 0.860 357 A HN 0.630 nan 8.150 nan 0.000 0.486 358 I N -2.083 118.551 120.570 0.108 0.000 2.845 358 I HA 0.099 4.276 4.170 0.011 0.000 0.296 358 I C -0.085 176.108 176.117 0.127 0.000 1.216 358 I CA -0.009 61.359 61.300 0.114 0.000 1.438 358 I CB 0.310 38.378 38.000 0.113 0.000 1.342 358 I HN 0.074 nan 8.210 nan 0.000 0.577 359 D N 5.028 125.507 120.400 0.132 0.000 2.467 359 D HA 0.048 4.694 4.640 0.011 0.000 0.220 359 D C 0.552 176.952 176.300 0.168 0.000 1.103 359 D CA -0.327 53.758 54.000 0.143 0.000 0.886 359 D CB 0.304 41.173 40.800 0.116 0.000 1.025 359 D HN 0.760 nan 8.370 nan 0.000 0.514 360 Y N 4.374 124.730 120.300 0.094 0.000 2.165 360 Y HA -0.298 4.259 4.550 0.012 0.000 0.286 360 Y C 1.762 177.714 175.900 0.085 0.000 1.155 360 Y CA 1.521 59.680 58.100 0.099 0.000 1.164 360 Y CB 0.217 38.746 38.460 0.115 0.000 0.978 360 Y HN 0.391 nan 8.280 nan 0.000 0.513 361 N N 0.262 119.155 118.700 0.323 0.000 2.061 361 N HA -0.233 4.514 4.740 0.011 0.000 0.193 361 N C 1.898 177.465 175.510 0.094 0.000 1.030 361 N CA 1.831 55.007 53.050 0.210 0.000 0.856 361 N CB -0.478 38.113 38.487 0.173 0.000 1.023 361 N HN 0.388 nan 8.380 nan 0.000 0.424 362 R N 0.500 121.030 120.500 0.050 0.000 2.173 362 R HA 0.175 4.522 4.340 0.011 0.000 0.208 362 R C 0.264 176.575 176.300 0.018 0.000 1.035 362 R CA 0.106 56.188 56.100 -0.030 0.000 1.004 362 R CB 0.239 30.427 30.300 -0.186 0.000 0.917 362 R HN 0.014 nan 8.270 nan 0.000 0.462 363 S N -0.561 115.157 115.700 0.031 0.000 2.573 363 S HA 0.484 4.960 4.470 0.011 0.000 0.277 363 S C 0.093 174.665 174.600 -0.048 0.000 1.346 363 S CA 0.338 58.541 58.200 0.006 0.000 1.034 363 S CB 1.498 64.645 63.200 -0.088 0.000 0.879 363 S HN 0.548 nan 8.310 nan 0.000 0.528 364 G N 0.675 109.460 108.800 -0.024 0.000 2.386 364 G HA2 0.446 4.413 3.960 0.011 0.000 0.302 364 G HA3 0.446 4.413 3.960 0.011 0.000 0.302 364 G C -0.903 174.001 174.900 0.006 0.000 1.629 364 G CA -0.444 44.639 45.100 -0.029 0.000 0.917 364 G HN 0.865 nan 8.290 nan 0.000 0.676 365 T N -1.268 113.285 114.554 -0.003 0.000 2.908 365 T HA 0.791 5.148 4.350 0.011 0.000 0.290 365 T C 0.028 174.735 174.700 0.011 0.000 1.034 365 T CA -0.844 61.265 62.100 0.015 0.000 1.010 365 T CB 2.163 71.038 68.868 0.012 0.000 1.068 365 T HN 0.607 nan 8.240 nan 0.000 0.481 366 R N 1.657 122.176 120.500 0.032 0.000 2.441 366 R HA 0.404 4.751 4.340 0.011 0.000 0.284 366 R C -0.112 176.197 176.300 0.014 0.000 1.070 366 R CA -0.702 55.416 56.100 0.030 0.000 1.047 366 R CB 0.367 30.715 30.300 0.079 0.000 1.016 366 R HN 0.603 nan 8.270 nan 0.000 0.477 367 K N 1.900 122.270 120.400 -0.050 0.000 3.419 367 K HA -0.228 4.099 4.320 0.011 0.000 0.272 367 K C -0.185 176.379 176.600 -0.060 0.000 0.973 367 K CA 0.895 57.120 56.287 -0.104 0.000 0.749 367 K CB -1.356 31.013 32.500 -0.218 0.000 1.403 367 K HN 0.826 nan 8.250 nan 0.000 0.456 368 E N 0.690 120.859 120.200 -0.052 0.000 2.204 368 E HA -0.180 4.177 4.350 0.011 0.000 0.194 368 E C 1.757 178.332 176.600 -0.041 0.000 0.989 368 E CA 1.055 57.434 56.400 -0.036 0.000 0.824 368 E CB 0.080 29.761 29.700 -0.031 0.000 0.756 368 E HN 0.617 nan 8.360 nan 0.000 0.477 369 E N 1.843 122.007 120.200 -0.060 0.000 2.160 369 E HA -0.223 4.134 4.350 0.011 0.000 0.195 369 E C 2.107 178.680 176.600 -0.045 0.000 0.991 369 E CA 1.212 57.578 56.400 -0.055 0.000 0.810 369 E CB -0.374 29.285 29.700 -0.069 0.000 0.742 369 E HN 0.356 nan 8.360 nan 0.000 0.466 370 L N -0.773 120.421 121.223 -0.048 0.000 2.179 370 L HA 0.049 4.395 4.340 0.011 0.000 0.208 370 L C 2.601 179.458 176.870 -0.021 0.000 1.096 370 L CA 1.119 55.939 54.840 -0.034 0.000 0.779 370 L CB -0.919 41.120 42.059 -0.034 0.000 0.922 370 L HN -0.056 nan 8.230 nan 0.000 0.443 371 L N 0.057 121.269 121.223 -0.019 0.000 2.072 371 L HA 0.060 4.406 4.340 0.011 0.000 0.205 371 L C 0.932 177.792 176.870 -0.017 0.000 1.079 371 L CA 0.976 55.808 54.840 -0.012 0.000 0.752 371 L CB -0.824 41.230 42.059 -0.008 0.000 0.906 371 L HN 0.461 nan 8.230 nan 0.000 0.436 372 T N -2.084 112.456 114.554 -0.023 0.000 2.902 372 T HA 0.390 4.746 4.350 0.011 0.000 0.283 372 T C 0.206 174.885 174.700 -0.034 0.000 1.009 372 T CA -0.683 61.398 62.100 -0.031 0.000 1.051 372 T CB 1.584 70.433 68.868 -0.032 0.000 0.999 372 T HN 0.171 nan 8.240 nan 0.000 0.474 373 T N 0.470 114.999 114.554 -0.043 0.000 2.813 373 T HA 0.146 4.503 4.350 0.011 0.000 0.297 373 T C 1.423 176.103 174.700 -0.035 0.000 1.036 373 T CA -0.609 61.469 62.100 -0.038 0.000 1.044 373 T CB 0.445 69.287 68.868 -0.043 0.000 0.993 373 T HN 0.696 nan 8.240 nan 0.000 0.535 374 Q N 0.559 120.347 119.800 -0.020 0.000 2.096 374 Q HA -0.220 4.126 4.340 0.011 0.000 0.208 374 Q C 2.138 178.136 176.000 -0.004 0.000 0.993 374 Q CA 1.925 57.724 55.803 -0.006 0.000 0.862 374 Q CB -0.329 28.411 28.738 0.004 0.000 0.915 374 Q HN 0.727 nan 8.270 nan 0.000 0.416 375 E N 1.224 121.413 120.200 -0.019 0.000 2.058 375 E HA -0.172 4.184 4.350 0.011 0.000 0.194 375 E C 1.804 178.342 176.600 -0.103 0.000 0.997 375 E CA 1.171 57.554 56.400 -0.028 0.000 0.801 375 E CB -0.175 29.507 29.700 -0.029 0.000 0.746 375 E HN 0.365 nan 8.360 nan 0.000 0.450 376 E N -0.175 119.933 120.200 -0.153 0.000 2.118 376 E HA -0.211 4.145 4.350 0.011 0.000 0.195 376 E C 1.985 178.540 176.600 -0.076 0.000 0.992 376 E CA 0.916 57.202 56.400 -0.190 0.000 0.804 376 E CB -0.150 29.464 29.700 -0.144 0.000 0.741 376 E HN 0.101 nan 8.360 nan 0.000 0.458 377 L N 1.296 122.507 121.223 -0.021 0.000 1.976 377 L HA -0.234 4.113 4.340 0.011 0.000 0.209 377 L C 2.061 179.000 176.870 0.115 0.000 1.071 377 L CA 1.880 56.742 54.840 0.036 0.000 0.746 377 L CB -0.620 41.450 42.059 0.019 0.000 0.890 377 L HN 0.017 nan 8.230 nan 0.000 0.432 378 Q N 0.512 120.378 119.800 0.110 0.000 2.045 378 Q HA -0.192 4.154 4.340 0.011 0.000 0.206 378 Q C 0.796 176.894 176.000 0.164 0.000 0.991 378 Q CA 2.121 58.027 55.803 0.171 0.000 0.851 378 Q CB -0.544 28.271 28.738 0.127 0.000 0.911 378 Q HN 0.657 nan 8.270 nan 0.000 0.418 382 I N 2.251 122.789 120.570 -0.053 0.000 2.118 382 I HA -0.390 3.787 4.170 0.011 0.000 0.241 382 I C 2.394 178.429 176.117 -0.136 0.000 1.070 382 I CA 2.089 63.267 61.300 -0.204 0.000 1.327 382 I CB -0.722 37.247 38.000 -0.050 0.000 1.034 382 I HN 0.142 nan 8.210 nan 0.000 0.405 383 L N 0.752 121.974 121.223 -0.002 0.000 2.012 383 L HA -0.274 4.073 4.340 0.011 0.000 0.210 383 L C 2.864 179.680 176.870 -0.091 0.000 1.073 383 L CA 1.608 56.444 54.840 -0.006 0.000 0.748 383 L CB -0.326 41.758 42.059 0.040 0.000 0.891 383 L HN 0.164 nan 8.230 nan 0.000 0.431 384 R N 0.054 120.555 120.500 0.002 0.000 2.096 384 R HA -0.264 4.083 4.340 0.011 0.000 0.235 384 R C 2.357 178.651 176.300 -0.011 0.000 1.127 384 R CA 1.890 58.023 56.100 0.055 0.000 0.968 384 R CB -0.155 30.429 30.300 0.473 0.000 0.861 384 R HN 0.220 nan 8.270 nan 0.000 0.440 385 K N 0.817 121.074 120.400 -0.237 0.000 2.032 385 K HA -0.117 4.210 4.320 0.011 0.000 0.209 385 K C 1.793 178.304 176.600 -0.148 0.000 1.048 385 K CA 1.903 57.994 56.287 -0.326 0.000 0.927 385 K CB -0.225 31.869 32.500 -0.676 0.000 0.712 385 K HN 0.305 nan 8.250 nan 0.000 0.441 386 I N 0.119 120.598 120.570 -0.152 0.000 2.353 386 I HA -0.170 4.006 4.170 0.011 0.000 0.248 386 I C 2.184 178.206 176.117 -0.159 0.000 1.119 386 I CA 0.942 62.164 61.300 -0.130 0.000 1.417 386 I CB -0.148 37.812 38.000 -0.068 0.000 1.078 386 I HN 0.148 nan 8.210 nan 0.000 0.421 387 I N -0.124 120.373 120.570 -0.122 0.000 2.584 387 I HA -0.228 3.948 4.170 0.011 0.000 0.255 387 I C 2.596 178.694 176.117 -0.032 0.000 1.145 387 I CA 0.662 61.881 61.300 -0.136 0.000 1.462 387 I CB -0.485 37.400 38.000 -0.191 0.000 1.102 387 I HN 0.305 nan 8.210 nan 0.000 0.433 388 H N 2.213 121.234 119.070 -0.082 0.000 2.268 388 H HA -0.129 4.434 4.556 0.011 0.000 0.288 388 H C -1.202 174.103 175.328 -0.039 0.000 1.088 388 H CA 1.338 57.379 56.048 -0.012 0.000 1.182 388 H CB -1.870 27.903 29.762 0.018 0.000 1.348 388 H HN 0.076 nan 8.280 nan 0.000 0.499 392 E N 0.380 120.599 120.200 0.032 0.000 2.055 392 E HA -0.264 4.093 4.350 0.011 0.000 0.209 392 E C 1.969 178.591 176.600 0.037 0.000 1.036 392 E CA 1.703 58.131 56.400 0.047 0.000 0.849 392 E CB -0.208 29.512 29.700 0.034 0.000 0.767 392 E HN 0.506 nan 8.360 nan 0.000 0.461 393 I N 2.107 122.684 120.570 0.011 0.000 2.099 393 I HA -0.264 3.913 4.170 0.011 0.000 0.239 393 I C 2.293 178.428 176.117 0.029 0.000 1.066 393 I CA 1.713 63.014 61.300 0.002 0.000 1.324 393 I CB -0.483 37.508 38.000 -0.015 0.000 1.037 393 I HN 0.103 nan 8.210 nan 0.000 0.401 394 D N 1.468 121.882 120.400 0.024 0.000 2.087 394 D HA -0.089 4.557 4.640 0.011 0.000 0.192 394 D C 1.355 177.713 176.300 0.098 0.000 0.993 394 D CA 1.259 55.281 54.000 0.036 0.000 0.828 394 D CB -0.623 40.170 40.800 -0.012 0.000 0.968 394 D HN 0.333 nan 8.370 nan 0.000 0.448 398 F N 2.607 122.556 119.950 -0.003 0.000 2.126 398 F HA -0.134 4.400 4.527 0.011 0.000 0.299 398 F C 1.955 177.753 175.800 -0.003 0.000 1.096 398 F CA 1.563 59.558 58.000 -0.008 0.000 1.255 398 F CB 0.004 38.992 39.000 -0.019 0.000 0.997 398 F HN 0.112 nan 8.300 nan 0.000 0.479 399 L N 0.566 121.515 121.223 -0.457 0.000 2.127 399 L HA 0.050 4.396 4.340 0.011 0.000 0.203 399 L C 2.198 178.929 176.870 -0.232 0.000 1.080 399 L CA 1.421 55.944 54.840 -0.527 0.000 0.768 399 L CB -0.879 41.039 42.059 -0.236 0.000 0.924 399 L HN 0.267 nan 8.230 nan 0.000 0.444 400 I N 0.475 120.991 120.570 -0.090 0.000 2.113 400 I HA -0.434 3.743 4.170 0.011 0.000 0.242 400 I C 2.194 178.279 176.117 -0.053 0.000 1.057 400 I CA 1.740 63.020 61.300 -0.033 0.000 1.314 400 I CB -0.714 37.292 38.000 0.010 0.000 1.022 400 I HN 0.425 nan 8.210 nan 0.000 0.408 401 N N 0.923 119.581 118.700 -0.069 0.000 2.094 401 N HA -0.183 4.564 4.740 0.011 0.000 0.191 401 N C 1.710 177.171 175.510 -0.081 0.000 1.023 401 N CA 1.332 54.347 53.050 -0.060 0.000 0.857 401 N CB -0.279 38.178 38.487 -0.051 0.000 1.013 401 N HN 0.383 nan 8.380 nan 0.000 0.426 402 K N 1.057 121.371 120.400 -0.143 0.000 2.155 402 K HA 0.049 4.376 4.320 0.011 0.000 0.203 402 K C 2.223 178.775 176.600 -0.079 0.000 1.052 402 K CA 0.341 56.548 56.287 -0.132 0.000 0.948 402 K CB -0.599 31.770 32.500 -0.217 0.000 0.728 402 K HN 0.279 nan 8.250 nan 0.000 0.448 403 L N 1.020 122.201 121.223 -0.069 0.000 2.109 403 L HA -0.027 4.320 4.340 0.011 0.000 0.207 403 L C 1.544 178.407 176.870 -0.012 0.000 1.086 403 L CA 0.368 55.194 54.840 -0.023 0.000 0.760 403 L CB -0.661 41.394 42.059 -0.007 0.000 0.910 403 L HN 0.023 nan 8.230 nan 0.000 0.437 407 K N 1.671 122.093 120.400 0.037 0.000 2.397 407 K HA 0.321 4.648 4.320 0.011 0.000 0.265 407 K C 1.961 178.616 176.600 0.092 0.000 0.982 407 K CA 0.588 56.906 56.287 0.050 0.000 0.931 407 K CB -0.013 32.512 32.500 0.041 0.000 0.943 407 K HN 0.892 nan 8.250 nan 0.000 0.501 408 T N -1.584 113.032 114.554 0.105 0.000 2.778 408 T HA -0.284 4.073 4.350 0.011 0.000 0.269 408 T C 1.637 176.522 174.700 0.308 0.000 1.050 408 T CA 1.674 63.870 62.100 0.160 0.000 1.137 408 T CB -0.339 68.601 68.868 0.120 0.000 0.860 408 T HN 0.617 nan 8.240 nan 0.000 0.468 409 N N 2.456 121.328 118.700 0.287 0.000 2.043 409 N HA -0.151 4.596 4.740 0.011 0.000 0.193 409 N C 1.451 177.181 175.510 0.366 0.000 1.037 409 N CA 2.195 55.528 53.050 0.471 0.000 0.851 409 N CB -0.650 37.996 38.487 0.265 0.000 1.027 409 N HN 0.435 nan 8.380 nan 0.000 0.422 410 D N -0.561 119.944 120.400 0.176 0.000 2.183 410 D HA -0.114 4.533 4.640 0.011 0.000 0.203 410 D C 1.294 177.606 176.300 0.021 0.000 0.969 410 D CA 0.921 54.971 54.000 0.083 0.000 0.842 410 D CB -0.568 40.271 40.800 0.066 0.000 0.957 410 D HN 0.557 nan 8.370 nan 0.000 0.484 411 D N 0.529 120.976 120.400 0.078 0.000 2.097 411 D HA -0.188 4.458 4.640 0.011 0.000 0.195 411 D C 2.053 178.392 176.300 0.066 0.000 0.989 411 D CA 0.927 54.958 54.000 0.052 0.000 0.827 411 D CB -0.352 40.491 40.800 0.071 0.000 0.966 411 D HN 0.272 nan 8.370 nan 0.000 0.456 412 F N -0.372 119.630 119.950 0.086 0.000 2.216 412 F HA -0.027 4.506 4.527 0.011 0.000 0.300 412 F C 1.851 177.761 175.800 0.183 0.000 1.085 412 F CA 0.528 58.590 58.000 0.103 0.000 1.326 412 F CB -0.789 38.269 39.000 0.096 0.000 1.027 412 F HN -0.024 nan 8.300 nan 0.000 0.497 413 F N 2.856 122.045 119.950 -1.268 0.000 2.113 413 F HA 0.037 4.571 4.527 0.011 0.000 0.297 413 F C 1.715 177.262 175.800 -0.422 0.000 1.103 413 F CA 0.682 58.032 58.000 -1.082 0.000 1.248 413 F CB -1.082 37.370 39.000 -0.914 0.000 0.999 413 F HN 0.337 nan 8.300 nan 0.000 0.475 414 E N 0.000 120.004 120.200 -0.327 0.000 2.725 414 E HA 0.000 4.357 4.350 0.011 0.000 0.291 414 E CA 0.000 56.210 56.400 -0.317 0.000 0.976 414 E CB 0.000 29.573 29.700 -0.212 0.000 0.812 414 E HN 0.000 nan 8.360 nan 0.000 0.440