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 3cht_1_B DATA FIRST_RESID 24 DATA SEQUENCE GSATLGRLVR AWPRRAAVVN KADILDEWAD YDTLVPDYPL EIVPFAEHPL DATA SEQUENCE FLAAEPHQRQ RVLTGMWIGY NERVIATEQL IAEPAFDLVM HGVFPGSDDP DATA SEQUENCE LIRKSVQQAI VDESFHTYMH MLAIDRTREL RKISERPPQP ELVTYRRLRR DATA SEQUENCE VLADMPEQWE RDIAVLVWGA VAETCINALL ALLARDATIQ PMHSLITTLH DATA SEQUENCE LRDETAHGSI VVEVVRELYA RMNEQQRRAL VRCLPIALEA FAEQDLSALL DATA SEQUENCE LELNAAGIRG AEEIVGDLXX XXXXXRLVRD FSGARKMVEQ LGLDDAVDFD DATA SEQUENCE FPERPDW 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 24 G C 0.000 174.908 174.900 0.013 0.000 0.946 24 G CA 0.000 45.107 45.100 0.012 0.000 0.502 25 S N 0.390 116.099 115.700 0.015 0.000 2.673 25 S HA 0.331 4.798 4.470 -0.004 0.000 0.308 25 S C 1.838 176.448 174.600 0.017 0.000 1.246 25 S CA 0.848 59.058 58.200 0.017 0.000 1.077 25 S CB 0.541 63.752 63.200 0.019 0.000 0.814 25 S HN 1.863 nan 8.310 nan 0.000 0.503 26 A N 5.155 127.985 122.820 0.017 0.000 1.969 26 A HA -0.005 4.313 4.320 -0.004 0.000 0.218 26 A C 2.253 179.850 177.584 0.023 0.000 1.169 26 A CA 1.958 54.006 52.037 0.019 0.000 0.635 26 A CB -1.257 17.753 19.000 0.017 0.000 0.810 26 A HN 0.864 nan 8.150 nan 0.000 0.445 27 T N 0.365 114.934 114.554 0.024 0.000 2.643 27 T HA -0.120 4.228 4.350 -0.004 0.000 0.264 27 T C 1.779 176.499 174.700 0.034 0.000 1.045 27 T CA 1.482 63.600 62.100 0.031 0.000 1.155 27 T CB -0.372 68.515 68.868 0.031 0.000 0.863 27 T HN 0.202 nan 8.240 nan 0.000 0.420 28 L N 1.433 122.672 121.223 0.027 0.000 1.990 28 L HA -0.039 4.299 4.340 -0.004 0.000 0.213 28 L C 2.835 179.717 176.870 0.020 0.000 1.072 28 L CA 2.033 56.885 54.840 0.021 0.000 0.755 28 L CB -1.628 40.438 42.059 0.011 0.000 0.889 28 L HN 0.403 nan 8.230 nan 0.000 0.432 29 G N -1.092 107.720 108.800 0.019 0.000 2.491 29 G HA2 -0.374 3.584 3.960 -0.004 0.000 0.218 29 G HA3 -0.374 3.584 3.960 -0.004 0.000 0.218 29 G C 1.828 176.747 174.900 0.032 0.000 1.180 29 G CA 1.064 46.177 45.100 0.021 0.000 0.774 29 G HN 0.404 nan 8.290 nan 0.000 0.562 30 R N 0.050 120.572 120.500 0.037 0.000 2.073 30 R HA 0.066 4.403 4.340 -0.004 0.000 0.234 30 R C 2.582 178.920 176.300 0.064 0.000 1.134 30 R CA 1.218 57.345 56.100 0.045 0.000 0.952 30 R CB -0.405 29.919 30.300 0.041 0.000 0.850 30 R HN 0.406 nan 8.270 nan 0.000 0.433 31 L N 0.379 121.643 121.223 0.069 0.000 2.141 31 L HA -0.124 4.213 4.340 -0.004 0.000 0.209 31 L C 2.450 179.392 176.870 0.120 0.000 1.094 31 L CA 0.667 55.566 54.840 0.099 0.000 0.763 31 L CB -0.210 41.905 42.059 0.094 0.000 0.908 31 L HN 0.078 nan 8.230 nan 0.000 0.437 32 V N -0.207 119.750 119.914 0.072 0.000 2.358 32 V HA -0.254 3.864 4.120 -0.004 0.000 0.246 32 V C 2.570 178.736 176.094 0.119 0.000 1.047 32 V CA 1.724 64.059 62.300 0.059 0.000 1.035 32 V CB -0.507 31.316 31.823 0.000 0.000 0.658 32 V HN 0.401 nan 8.190 nan 0.000 0.452 33 R N -0.247 120.310 120.500 0.095 0.000 2.148 33 R HA 0.021 4.359 4.340 -0.004 0.000 0.223 33 R C 2.190 178.557 176.300 0.112 0.000 1.088 33 R CA 1.170 57.327 56.100 0.094 0.000 0.985 33 R CB -0.325 30.011 30.300 0.060 0.000 0.880 33 R HN 0.523 nan 8.270 nan 0.000 0.451 34 A N -0.222 122.671 122.820 0.123 0.000 2.123 34 A HA -0.113 4.204 4.320 -0.004 0.000 0.214 34 A C 1.607 179.278 177.584 0.144 0.000 1.152 34 A CA 0.055 52.157 52.037 0.108 0.000 0.728 34 A CB -0.525 18.529 19.000 0.090 0.000 0.814 34 A HN 0.530 nan 8.150 nan 0.000 0.464 35 W N 2.003 123.313 121.300 0.017 0.000 2.304 35 W HA -0.198 4.459 4.660 -0.005 0.000 0.315 35 W C -1.245 175.278 176.519 0.006 0.000 1.233 35 W CA 2.887 60.243 57.345 0.018 0.000 1.261 35 W CB -1.252 28.215 29.460 0.012 0.000 1.150 35 W HN 0.276 nan 8.180 nan 0.000 0.494 36 P HA -0.187 nan 4.420 nan 0.000 0.218 36 P C 1.024 178.164 177.300 -0.266 0.000 1.148 36 P CA 2.476 65.386 63.100 -0.317 0.000 0.822 36 P CB -0.227 31.424 31.700 -0.082 0.000 0.784 37 R N -1.239 119.179 120.500 -0.137 0.000 2.200 37 R HA 0.107 4.444 4.340 -0.004 0.000 0.208 37 R C 2.372 178.608 176.300 -0.108 0.000 1.033 37 R CA 0.408 56.447 56.100 -0.100 0.000 1.000 37 R CB -0.323 29.953 30.300 -0.039 0.000 0.906 37 R HN 0.108 nan 8.270 nan 0.000 0.462 38 R N 1.570 121.997 120.500 -0.122 0.000 2.123 38 R HA 0.199 4.537 4.340 -0.004 0.000 0.209 38 R C 0.187 176.418 176.300 -0.114 0.000 1.078 38 R CA 0.500 56.559 56.100 -0.067 0.000 1.028 38 R CB 0.175 30.488 30.300 0.022 0.000 0.939 38 R HN 0.127 nan 8.270 nan 0.000 0.463 39 A N 0.928 123.564 122.820 -0.307 0.000 2.546 39 A HA 0.287 4.604 4.320 -0.004 0.000 0.243 39 A C 1.296 178.761 177.584 -0.200 0.000 1.063 39 A CA 0.712 52.554 52.037 -0.324 0.000 0.757 39 A CB 0.400 18.855 19.000 -0.908 0.000 0.991 39 A HN 0.496 nan 8.150 nan 0.000 0.503 40 A N 3.036 125.857 122.820 0.001 0.000 1.908 40 A HA -0.079 4.239 4.320 -0.004 0.000 0.218 40 A C 2.141 179.568 177.584 -0.261 0.000 1.181 40 A CA 1.932 54.019 52.037 0.083 0.000 0.627 40 A CB -0.943 18.315 19.000 0.429 0.000 0.818 40 A HN 1.526 nan 8.150 nan 0.000 0.445 41 V N -0.213 119.342 119.914 -0.598 0.000 2.392 41 V HA -0.214 3.903 4.120 -0.004 0.000 0.249 41 V C 2.390 178.059 176.094 -0.709 0.000 1.059 41 V CA 2.491 64.035 62.300 -1.260 0.000 1.051 41 V CB -0.317 31.029 31.823 -0.795 0.000 0.658 41 V HN 0.353 nan 8.190 nan 0.000 0.455 42 V N 0.341 119.951 119.914 -0.507 0.000 2.488 42 V HA -0.108 4.009 4.120 -0.004 0.000 0.246 42 V C 2.281 178.223 176.094 -0.254 0.000 1.046 42 V CA 2.067 64.139 62.300 -0.379 0.000 1.053 42 V CB -0.791 30.769 31.823 -0.438 0.000 0.679 42 V HN 0.560 nan 8.190 nan 0.000 0.458 43 N N 0.135 118.705 118.700 -0.216 0.000 2.333 43 N HA -0.024 4.713 4.740 -0.004 0.000 0.178 43 N C 1.213 176.697 175.510 -0.044 0.000 1.018 43 N CA 0.824 53.809 53.050 -0.108 0.000 0.882 43 N CB 0.165 38.609 38.487 -0.071 0.000 0.984 43 N HN 0.245 nan 8.380 nan 0.000 0.434 44 K N 0.050 120.435 120.400 -0.025 0.000 3.320 44 K HA 0.406 4.724 4.320 -0.004 0.000 0.194 44 K C 0.195 176.915 176.600 0.201 0.000 1.085 44 K CA -0.206 56.142 56.287 0.101 0.000 0.901 44 K CB -0.007 32.597 32.500 0.172 0.000 0.765 44 K HN -0.068 nan 8.250 nan 0.000 0.480 45 A N 0.652 123.491 122.820 0.032 0.000 1.978 45 A HA -0.146 4.172 4.320 -0.004 0.000 0.220 45 A C 1.107 178.866 177.584 0.292 0.000 1.170 45 A CA 1.886 53.979 52.037 0.093 0.000 0.636 45 A CB -0.378 18.576 19.000 -0.076 0.000 0.810 45 A HN 0.572 nan 8.150 nan 0.000 0.448 46 D N -0.279 120.245 120.400 0.206 0.000 2.519 46 D HA 0.051 4.688 4.640 -0.004 0.000 0.238 46 D C 0.971 177.424 176.300 0.256 0.000 1.192 46 D CA -0.304 53.824 54.000 0.213 0.000 0.835 46 D CB -0.523 40.358 40.800 0.134 0.000 0.975 46 D HN 0.304 nan 8.370 nan 0.000 0.490 47 I N 0.242 121.017 120.570 0.342 0.000 2.315 47 I HA -0.272 3.896 4.170 -0.004 0.000 0.251 47 I C 1.858 178.202 176.117 0.380 0.000 1.125 47 I CA 0.851 62.350 61.300 0.332 0.000 1.392 47 I CB -0.179 38.026 38.000 0.342 0.000 1.065 47 I HN 0.168 nan 8.210 nan 0.000 0.424 48 L N 0.647 122.060 121.223 0.316 0.000 2.081 48 L HA -0.257 4.080 4.340 -0.004 0.000 0.212 48 L C 1.824 178.897 176.870 0.338 0.000 1.080 48 L CA 2.028 57.020 54.840 0.252 0.000 0.754 48 L CB -1.157 40.988 42.059 0.143 0.000 0.893 48 L HN 0.332 nan 8.230 nan 0.000 0.433 49 D N -0.588 119.972 120.400 0.267 0.000 2.378 49 D HA -0.100 4.537 4.640 -0.004 0.000 0.227 49 D C 1.648 178.084 176.300 0.227 0.000 1.012 49 D CA 0.337 54.468 54.000 0.219 0.000 0.905 49 D CB 0.095 40.984 40.800 0.148 0.000 0.895 49 D HN 0.470 nan 8.370 nan 0.000 0.532 50 E N -0.323 120.037 120.200 0.266 0.000 2.418 50 E HA -0.096 4.252 4.350 -0.004 0.000 0.197 50 E C 1.636 178.233 176.600 -0.004 0.000 1.026 50 E CA 0.164 56.611 56.400 0.078 0.000 0.862 50 E CB -0.082 29.589 29.700 -0.049 0.000 0.799 50 E HN 0.550 nan 8.360 nan 0.000 0.518 51 W N 0.758 122.107 121.300 0.082 0.000 3.180 51 W HA 0.138 4.796 4.660 -0.004 0.000 0.254 51 W C 1.817 178.402 176.519 0.110 0.000 1.318 51 W CA 0.273 57.681 57.345 0.106 0.000 1.608 51 W CB -0.085 29.402 29.460 0.045 0.000 1.124 51 W HN 0.030 nan 8.180 nan 0.000 0.694 52 A N 1.480 124.441 122.820 0.235 0.000 2.007 52 A HA -0.259 4.059 4.320 -0.004 0.000 0.214 52 A C 1.083 178.758 177.584 0.152 0.000 1.302 52 A CA 1.835 53.969 52.037 0.161 0.000 0.770 52 A CB -1.137 17.926 19.000 0.105 0.000 0.831 52 A HN 0.082 nan 8.150 nan 0.000 0.491 53 D N -0.720 119.740 120.400 0.098 0.000 2.801 53 D HA 0.211 4.848 4.640 -0.004 0.000 0.232 53 D C -0.539 175.809 176.300 0.080 0.000 1.128 53 D CA 0.039 54.084 54.000 0.076 0.000 1.003 53 D CB -0.520 40.296 40.800 0.027 0.000 1.110 53 D HN 0.450 nan 8.370 nan 0.000 0.477 54 Y N 1.749 122.062 120.300 0.021 0.000 2.620 54 Y HA -0.002 4.546 4.550 -0.004 0.000 0.330 54 Y C 0.168 176.066 175.900 -0.005 0.000 1.186 54 Y CA 0.048 58.155 58.100 0.012 0.000 1.467 54 Y CB 0.599 39.120 38.460 0.101 0.000 1.262 54 Y HN -0.049 nan 8.280 nan 0.000 0.550 55 D N 4.508 124.501 120.400 -0.678 0.000 2.453 55 D HA 0.163 4.801 4.640 -0.004 0.000 0.238 55 D C 0.427 176.275 176.300 -0.753 0.000 1.088 55 D CA -0.328 53.358 54.000 -0.523 0.000 0.854 55 D CB 1.430 42.040 40.800 -0.316 0.000 1.076 55 D HN 0.756 nan 8.370 nan 0.000 0.533 56 T N 3.403 117.648 114.554 -0.515 0.000 2.929 56 T HA -0.083 4.265 4.350 -0.004 0.000 0.271 56 T C 1.947 176.553 174.700 -0.157 0.000 1.085 56 T CA 0.641 62.585 62.100 -0.259 0.000 1.125 56 T CB 0.075 68.972 68.868 0.048 0.000 0.874 56 T HN 0.449 nan 8.240 nan 0.000 0.494 57 L N 0.860 121.987 121.223 -0.160 0.000 2.275 57 L HA 0.043 4.380 4.340 -0.004 0.000 0.215 57 L C 0.676 177.476 176.870 -0.117 0.000 1.119 57 L CA 0.361 55.139 54.840 -0.104 0.000 0.790 57 L CB -0.537 41.469 42.059 -0.088 0.000 0.919 57 L HN 0.136 nan 8.230 nan 0.000 0.443 58 V N 1.950 121.753 119.914 -0.186 0.000 2.488 58 V HA 0.155 4.273 4.120 -0.004 0.000 0.277 58 V C -1.749 174.251 176.094 -0.157 0.000 1.046 58 V CA -1.497 60.691 62.300 -0.187 0.000 0.986 58 V CB 0.570 32.236 31.823 -0.261 0.000 0.989 58 V HN 0.031 nan 8.190 nan 0.000 0.475 59 P HA 0.102 nan 4.420 nan 0.000 0.269 59 P C -0.088 177.162 177.300 -0.082 0.000 1.217 59 P CA -0.106 62.967 63.100 -0.045 0.000 0.783 59 P CB 1.005 32.695 31.700 -0.017 0.000 0.898 60 D N -0.768 119.649 120.400 0.029 0.000 2.289 60 D HA 0.003 4.641 4.640 -0.004 0.000 0.207 60 D C 0.123 176.472 176.300 0.082 0.000 0.966 60 D CA 1.479 55.509 54.000 0.051 0.000 0.868 60 D CB -0.100 40.825 40.800 0.209 0.000 0.943 60 D HN 0.404 nan 8.370 nan 0.000 0.514 61 Y N -0.617 119.666 120.300 -0.029 0.000 2.552 61 Y HA 0.330 4.878 4.550 -0.004 0.000 0.337 61 Y C -2.662 173.221 175.900 -0.027 0.000 1.094 61 Y CA -2.245 55.857 58.100 0.003 0.000 1.028 61 Y CB 2.313 40.844 38.460 0.118 0.000 1.321 61 Y HN -0.265 nan 8.280 nan 0.000 0.456 62 P HA 0.202 nan 4.420 nan 0.000 0.292 62 P C 0.465 177.731 177.300 -0.057 0.000 1.326 62 P CA -0.264 62.732 63.100 -0.174 0.000 0.787 62 P CB 1.363 32.900 31.700 -0.271 0.000 0.903 63 L N 3.523 124.765 121.223 0.032 0.000 2.103 63 L HA -0.251 4.087 4.340 -0.004 0.000 0.215 63 L C 2.161 179.016 176.870 -0.024 0.000 1.080 63 L CA 1.960 56.827 54.840 0.045 0.000 0.764 63 L CB -0.743 41.366 42.059 0.083 0.000 0.890 63 L HN 0.460 nan 8.230 nan 0.000 0.435 64 E N -0.277 119.895 120.200 -0.047 0.000 2.171 64 E HA -0.231 4.117 4.350 -0.004 0.000 0.197 64 E C 1.805 178.360 176.600 -0.076 0.000 0.997 64 E CA 1.665 58.031 56.400 -0.056 0.000 0.810 64 E CB -0.177 29.485 29.700 -0.064 0.000 0.738 64 E HN 0.788 nan 8.360 nan 0.000 0.467 65 I N -2.068 118.435 120.570 -0.112 0.000 3.941 65 I HA 0.207 4.375 4.170 -0.004 0.000 0.335 65 I C -0.244 175.827 176.117 -0.077 0.000 1.402 65 I CA -0.439 60.794 61.300 -0.111 0.000 1.112 65 I CB 0.926 38.813 38.000 -0.188 0.000 1.043 65 I HN -0.290 nan 8.210 nan 0.000 0.395 66 V N 4.882 124.723 119.914 -0.121 0.000 2.385 66 V HA 0.249 4.367 4.120 -0.004 0.000 0.269 66 V C -0.956 174.881 176.094 -0.428 0.000 1.043 66 V CA -0.947 61.160 62.300 -0.321 0.000 0.906 66 V CB 0.935 32.468 31.823 -0.482 0.000 0.995 66 V HN 0.190 nan 8.190 nan 0.000 0.467 67 P HA -0.101 nan 4.420 nan 0.000 0.225 67 P C 0.712 177.952 177.300 -0.100 0.000 1.148 67 P CA 1.194 64.197 63.100 -0.163 0.000 0.779 67 P CB 0.039 31.723 31.700 -0.028 0.000 0.780 68 F N -3.492 116.390 119.950 -0.112 0.000 2.654 68 F HA 0.727 5.251 4.527 -0.004 0.000 0.303 68 F C 1.756 177.463 175.800 -0.155 0.000 1.099 68 F CA -0.855 57.080 58.000 -0.109 0.000 1.270 68 F CB -1.266 37.615 39.000 -0.198 0.000 1.024 68 F HN -0.202 nan 8.300 nan 0.000 0.548 69 A N 1.091 123.738 122.820 -0.289 0.000 1.986 69 A HA -0.185 4.133 4.320 -0.004 0.000 0.220 69 A C 1.838 179.604 177.584 0.303 0.000 1.171 69 A CA 1.916 53.930 52.037 -0.039 0.000 0.640 69 A CB -0.611 18.356 19.000 -0.055 0.000 0.811 69 A HN 0.618 nan 8.150 nan 0.000 0.451 70 E N -1.088 119.235 120.200 0.205 0.000 2.465 70 E HA 0.052 4.399 4.350 -0.004 0.000 0.195 70 E C -0.046 176.682 176.600 0.214 0.000 1.028 70 E CA -0.394 56.120 56.400 0.191 0.000 0.899 70 E CB 0.072 29.832 29.700 0.100 0.000 1.032 70 E HN 0.635 nan 8.360 nan 0.000 0.468 71 H N 1.815 121.025 119.070 0.233 0.000 2.722 71 H HA 0.056 4.609 4.556 -0.004 0.000 0.328 71 H C -1.765 173.682 175.328 0.199 0.000 1.067 71 H CA -1.908 54.261 56.048 0.202 0.000 1.447 71 H CB 1.393 31.282 29.762 0.212 0.000 1.469 71 H HN -0.143 nan 8.280 nan 0.000 0.544 72 P HA -0.186 nan 4.420 nan 0.000 0.217 72 P C 1.631 179.078 177.300 0.244 0.000 1.151 72 P CA 1.313 64.479 63.100 0.109 0.000 0.849 72 P CB 0.239 31.927 31.700 -0.020 0.000 0.787 73 L N -3.391 118.123 121.223 0.485 0.000 2.240 73 L HA -0.054 4.284 4.340 -0.004 0.000 0.211 73 L C 2.320 179.322 176.870 0.220 0.000 1.106 73 L CA 0.783 55.783 54.840 0.267 0.000 0.793 73 L CB -0.590 41.572 42.059 0.172 0.000 0.927 73 L HN -0.056 nan 8.230 nan 0.000 0.446 74 F N 0.557 120.600 119.950 0.154 0.000 2.128 74 F HA -0.147 4.378 4.527 -0.004 0.000 0.295 74 F C 2.173 178.038 175.800 0.109 0.000 1.100 74 F CA 1.234 59.310 58.000 0.125 0.000 1.260 74 F CB 0.116 39.277 39.000 0.269 0.000 1.009 74 F HN -0.141 nan 8.300 nan 0.000 0.476 75 L N 0.150 121.431 121.223 0.097 0.000 2.191 75 L HA -0.155 4.182 4.340 -0.004 0.000 0.212 75 L C 2.464 179.293 176.870 -0.069 0.000 1.103 75 L CA 0.900 55.717 54.840 -0.037 0.000 0.769 75 L CB -0.884 41.215 42.059 0.067 0.000 0.908 75 L HN 0.229 nan 8.230 nan 0.000 0.438 76 A N -0.167 122.641 122.820 -0.019 0.000 2.235 76 A HA 0.369 4.687 4.320 -0.004 0.000 0.208 76 A C 1.182 178.726 177.584 -0.066 0.000 1.172 76 A CA 0.545 52.568 52.037 -0.025 0.000 0.786 76 A CB -0.440 18.570 19.000 0.016 0.000 0.804 76 A HN 0.282 nan 8.150 nan 0.000 0.479 77 A N 0.062 122.801 122.820 -0.134 0.000 2.279 77 A HA 0.561 4.879 4.320 -0.004 0.000 0.303 77 A C 0.033 177.491 177.584 -0.210 0.000 1.108 77 A CA -0.617 51.317 52.037 -0.172 0.000 0.830 77 A CB 0.321 19.193 19.000 -0.214 0.000 1.106 77 A HN 0.308 nan 8.150 nan 0.000 0.493 78 E N 0.814 120.875 120.200 -0.231 0.000 2.404 78 E HA 0.108 4.456 4.350 -0.004 0.000 0.261 78 E C -1.673 174.749 176.600 -0.297 0.000 1.074 78 E CA -1.705 54.552 56.400 -0.239 0.000 0.917 78 E CB -0.073 29.482 29.700 -0.243 0.000 0.965 78 E HN 0.297 nan 8.360 nan 0.000 0.433 79 P HA -0.214 nan 4.420 nan 0.000 0.217 79 P C 1.055 178.325 177.300 -0.051 0.000 1.151 79 P CA 1.898 64.952 63.100 -0.077 0.000 0.849 79 P CB -0.032 31.674 31.700 0.011 0.000 0.787 80 H N -1.628 117.438 119.070 -0.007 0.000 2.395 80 H HA 0.000 4.554 4.556 -0.004 0.000 0.299 80 H C 1.916 177.259 175.328 0.025 0.000 1.070 80 H CA 0.889 56.946 56.048 0.015 0.000 1.356 80 H CB -1.258 28.515 29.762 0.018 0.000 1.401 80 H HN 0.141 nan 8.280 nan 0.000 0.524 81 Q N 0.625 120.098 119.800 -0.544 0.000 2.084 81 Q HA -0.085 4.253 4.340 -0.004 0.000 0.202 81 Q C 2.329 178.285 176.000 -0.074 0.000 0.978 81 Q CA 1.475 57.119 55.803 -0.265 0.000 0.844 81 Q CB -0.019 28.520 28.738 -0.332 0.000 0.898 81 Q HN 0.555 nan 8.270 nan 0.000 0.426 82 R N 0.078 120.492 120.500 -0.142 0.000 2.090 82 R HA -0.076 4.262 4.340 -0.004 0.000 0.228 82 R C 2.231 178.624 176.300 0.155 0.000 1.110 82 R CA 0.789 56.854 56.100 -0.057 0.000 0.973 82 R CB -0.030 30.055 30.300 -0.358 0.000 0.869 82 R HN 0.257 nan 8.270 nan 0.000 0.440 83 Q N 0.467 120.320 119.800 0.090 0.000 2.167 83 Q HA -0.076 4.261 4.340 -0.004 0.000 0.202 83 Q C 1.999 178.090 176.000 0.153 0.000 0.970 83 Q CA 1.199 57.079 55.803 0.129 0.000 0.855 83 Q CB -0.043 28.758 28.738 0.104 0.000 0.911 83 Q HN 0.346 nan 8.270 nan 0.000 0.438 84 R N -0.215 120.369 120.500 0.141 0.000 2.090 84 R HA -0.046 4.291 4.340 -0.004 0.000 0.228 84 R C 2.408 178.800 176.300 0.153 0.000 1.110 84 R CA 0.892 57.078 56.100 0.143 0.000 0.973 84 R CB -0.260 30.117 30.300 0.128 0.000 0.869 84 R HN 0.047 nan 8.270 nan 0.000 0.440 85 V N 1.918 121.948 119.914 0.193 0.000 2.252 85 V HA -0.286 3.831 4.120 -0.004 0.000 0.249 85 V C 2.380 178.571 176.094 0.161 0.000 1.056 85 V CA 1.849 64.282 62.300 0.223 0.000 1.022 85 V CB -0.488 31.587 31.823 0.420 0.000 0.641 85 V HN 0.282 nan 8.190 nan 0.000 0.445 86 L N -0.481 120.859 121.223 0.194 0.000 2.012 86 L HA -0.218 4.120 4.340 -0.004 0.000 0.210 86 L C 2.639 179.600 176.870 0.152 0.000 1.073 86 L CA 2.159 57.092 54.840 0.155 0.000 0.748 86 L CB -1.169 41.032 42.059 0.236 0.000 0.891 86 L HN 0.352 nan 8.230 nan 0.000 0.431 87 T N -0.271 114.399 114.554 0.193 0.000 2.684 87 T HA -0.166 4.182 4.350 -0.004 0.000 0.267 87 T C 1.842 176.661 174.700 0.199 0.000 1.036 87 T CA 1.493 63.738 62.100 0.243 0.000 1.148 87 T CB -0.669 68.329 68.868 0.218 0.000 0.863 87 T HN 0.592 nan 8.240 nan 0.000 0.436 88 G N 0.856 109.725 108.800 0.114 0.000 2.440 88 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.218 88 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.218 88 G C 1.566 176.461 174.900 -0.009 0.000 1.154 88 G CA 0.704 45.839 45.100 0.058 0.000 0.767 88 G HN 0.409 nan 8.290 nan 0.000 0.552 89 M N -0.706 118.830 119.600 -0.106 0.000 2.229 89 M HA 0.065 4.542 4.480 -0.004 0.000 0.264 89 M C 2.267 178.401 176.300 -0.277 0.000 1.063 89 M CA 0.945 56.057 55.300 -0.313 0.000 1.114 89 M CB -0.190 32.017 32.600 -0.655 0.000 1.387 89 M HN 0.565 nan 8.290 nan 0.000 0.420 90 W N 1.362 122.493 121.300 -0.283 0.000 2.379 90 W HA -0.186 4.471 4.660 -0.004 0.000 0.307 90 W C 1.626 178.214 176.519 0.116 0.000 1.200 90 W CA 1.342 58.735 57.345 0.081 0.000 1.297 90 W CB -0.251 29.329 29.460 0.200 0.000 1.140 90 W HN 0.126 nan 8.180 nan 0.000 0.507 91 I N 1.373 121.894 120.570 -0.081 0.000 2.252 91 I HA -0.197 3.971 4.170 -0.004 0.000 0.245 91 I C 2.824 178.827 176.117 -0.189 0.000 1.102 91 I CA 1.641 62.816 61.300 -0.208 0.000 1.385 91 I CB -1.296 36.677 38.000 -0.046 0.000 1.064 91 I HN 0.031 nan 8.210 nan 0.000 0.414 92 G N 0.217 108.956 108.800 -0.102 0.000 2.440 92 G HA2 -0.344 3.614 3.960 -0.004 0.000 0.218 92 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.218 92 G C 1.626 176.472 174.900 -0.090 0.000 1.154 92 G CA 0.890 45.940 45.100 -0.084 0.000 0.767 92 G HN 0.389 nan 8.290 nan 0.000 0.552 93 Y N 2.115 122.315 120.300 -0.167 0.000 2.081 93 Y HA -0.193 4.355 4.550 -0.004 0.000 0.280 93 Y C 2.650 178.408 175.900 -0.237 0.000 1.163 93 Y CA 2.184 60.199 58.100 -0.141 0.000 1.135 93 Y CB -0.477 37.969 38.460 -0.023 0.000 0.970 93 Y HN 0.160 nan 8.280 nan 0.000 0.498 94 N N 0.498 118.864 118.700 -0.557 0.000 2.120 94 N HA -0.188 4.550 4.740 -0.004 0.000 0.188 94 N C 1.693 176.945 175.510 -0.429 0.000 1.024 94 N CA 1.797 54.493 53.050 -0.589 0.000 0.852 94 N CB -0.299 37.894 38.487 -0.490 0.000 1.003 94 N HN 0.610 nan 8.380 nan 0.000 0.424 95 E N 0.765 120.782 120.200 -0.306 0.000 2.085 95 E HA -0.137 4.211 4.350 -0.004 0.000 0.194 95 E C 2.098 178.565 176.600 -0.222 0.000 0.994 95 E CA 0.970 57.241 56.400 -0.216 0.000 0.801 95 E CB -0.007 29.601 29.700 -0.154 0.000 0.743 95 E HN 0.307 nan 8.360 nan 0.000 0.453 96 R N 0.217 120.566 120.500 -0.252 0.000 2.090 96 R HA -0.067 4.270 4.340 -0.004 0.000 0.228 96 R C 2.434 178.579 176.300 -0.258 0.000 1.110 96 R CA 0.794 56.768 56.100 -0.210 0.000 0.973 96 R CB -0.207 30.000 30.300 -0.154 0.000 0.869 96 R HN 0.051 nan 8.270 nan 0.000 0.440 97 V N 1.640 121.284 119.914 -0.450 0.000 2.255 97 V HA -0.275 3.842 4.120 -0.004 0.000 0.247 97 V C 2.273 178.207 176.094 -0.267 0.000 1.051 97 V CA 1.872 63.892 62.300 -0.466 0.000 1.018 97 V CB -0.388 30.872 31.823 -0.938 0.000 0.641 97 V HN 0.264 nan 8.190 nan 0.000 0.445 98 I N 0.452 120.867 120.570 -0.259 0.000 2.163 98 I HA -0.284 3.884 4.170 -0.004 0.000 0.243 98 I C 2.700 178.758 176.117 -0.098 0.000 1.085 98 I CA 1.695 62.916 61.300 -0.131 0.000 1.347 98 I CB -0.716 37.214 38.000 -0.115 0.000 1.044 98 I HN 0.304 nan 8.210 nan 0.000 0.408 99 A N 0.427 123.171 122.820 -0.126 0.000 1.908 99 A HA -0.218 4.100 4.320 -0.004 0.000 0.218 99 A C 2.391 179.919 177.584 -0.094 0.000 1.181 99 A CA 2.561 54.521 52.037 -0.128 0.000 0.627 99 A CB -1.156 17.758 19.000 -0.143 0.000 0.818 99 A HN 0.424 nan 8.150 nan 0.000 0.445 100 T N 0.023 114.547 114.554 -0.051 0.000 2.708 100 T HA -0.146 4.201 4.350 -0.004 0.000 0.266 100 T C 1.769 176.507 174.700 0.063 0.000 1.037 100 T CA 1.649 63.772 62.100 0.038 0.000 1.146 100 T CB -0.287 68.623 68.868 0.070 0.000 0.865 100 T HN 0.660 nan 8.240 nan 0.000 0.435 101 E N 1.026 121.258 120.200 0.053 0.000 2.051 101 E HA -0.145 4.202 4.350 -0.004 0.000 0.192 101 E C 2.592 179.230 176.600 0.064 0.000 0.991 101 E CA 0.970 57.428 56.400 0.096 0.000 0.799 101 E CB -0.115 29.663 29.700 0.131 0.000 0.748 101 E HN 0.558 nan 8.360 nan 0.000 0.449 102 Q N 0.032 119.841 119.800 0.015 0.000 2.123 102 Q HA -0.058 4.280 4.340 -0.004 0.000 0.199 102 Q C 2.224 178.205 176.000 -0.032 0.000 0.966 102 Q CA 0.883 56.682 55.803 -0.007 0.000 0.845 102 Q CB 0.149 28.863 28.738 -0.041 0.000 0.907 102 Q HN 0.327 nan 8.270 nan 0.000 0.439 103 L N -0.945 120.233 121.223 -0.075 0.000 2.513 103 L HA 0.122 4.460 4.340 -0.004 0.000 0.222 103 L C 1.695 178.600 176.870 0.058 0.000 1.096 103 L CA 0.292 55.056 54.840 -0.126 0.000 0.857 103 L CB 0.290 42.048 42.059 -0.501 0.000 1.026 103 L HN 0.136 nan 8.230 nan 0.000 0.469 104 I N -1.397 119.234 120.570 0.102 0.000 3.746 104 I HA 0.121 4.289 4.170 -0.004 0.000 0.262 104 I C 2.393 178.566 176.117 0.093 0.000 1.153 104 I CA 0.695 62.112 61.300 0.196 0.000 1.395 104 I CB 0.019 38.233 38.000 0.357 0.000 1.589 104 I HN -0.031 nan 8.210 nan 0.000 0.441 105 A N 0.796 123.640 122.820 0.040 0.000 1.854 105 A HA -0.149 4.169 4.320 -0.004 0.000 0.214 105 A C 2.066 179.538 177.584 -0.186 0.000 1.192 105 A CA 1.618 53.579 52.037 -0.126 0.000 0.611 105 A CB -0.637 18.354 19.000 -0.016 0.000 0.832 105 A HN 0.391 nan 8.150 nan 0.000 0.442 106 E N -0.323 119.899 120.200 0.037 0.000 2.085 106 E HA -0.156 4.192 4.350 -0.004 0.000 0.194 106 E C -0.559 176.100 176.600 0.098 0.000 0.994 106 E CA 1.513 57.995 56.400 0.138 0.000 0.801 106 E CB -0.988 28.796 29.700 0.141 0.000 0.743 106 E HN 0.476 nan 8.360 nan 0.000 0.453 107 P HA -0.194 nan 4.420 nan 0.000 0.215 107 P C 1.096 178.428 177.300 0.053 0.000 1.153 107 P CA 1.860 64.990 63.100 0.049 0.000 0.853 107 P CB 0.003 31.730 31.700 0.044 0.000 0.788 108 A N -1.106 121.715 122.820 0.001 0.000 1.858 108 A HA -0.206 4.112 4.320 -0.004 0.000 0.216 108 A C 1.959 179.596 177.584 0.087 0.000 1.190 108 A CA 1.567 53.604 52.037 -0.001 0.000 0.617 108 A CB -1.815 17.093 19.000 -0.153 0.000 0.827 108 A HN 0.034 nan 8.150 nan 0.000 0.443 109 F N 0.907 120.907 119.950 0.084 0.000 2.095 109 F HA -0.161 4.364 4.527 -0.004 0.000 0.298 109 F C 2.138 177.987 175.800 0.082 0.000 1.104 109 F CA 1.342 59.378 58.000 0.060 0.000 1.232 109 F CB -0.962 38.047 39.000 0.015 0.000 0.987 109 F HN 0.233 nan 8.300 nan 0.000 0.475 110 D N 0.089 120.655 120.400 0.276 0.000 2.117 110 D HA -0.158 4.479 4.640 -0.004 0.000 0.197 110 D C 2.633 179.086 176.300 0.255 0.000 0.987 110 D CA 0.831 54.976 54.000 0.241 0.000 0.829 110 D CB -0.622 40.288 40.800 0.184 0.000 0.961 110 D HN 0.205 nan 8.370 nan 0.000 0.460 111 L N 0.474 121.793 121.223 0.160 0.000 2.042 111 L HA -0.190 4.148 4.340 -0.004 0.000 0.210 111 L C 2.445 179.439 176.870 0.206 0.000 1.076 111 L CA 0.859 55.767 54.840 0.113 0.000 0.749 111 L CB -0.241 41.901 42.059 0.138 0.000 0.893 111 L HN -0.013 nan 8.230 nan 0.000 0.432 112 V N -0.592 119.497 119.914 0.291 0.000 2.295 112 V HA -0.320 3.797 4.120 -0.004 0.000 0.246 112 V C 2.493 178.706 176.094 0.198 0.000 1.049 112 V CA 1.583 64.061 62.300 0.296 0.000 1.024 112 V CB -0.427 31.562 31.823 0.277 0.000 0.648 112 V HN 0.402 nan 8.190 nan 0.000 0.447 113 M N -0.837 118.865 119.600 0.171 0.000 2.374 113 M HA -0.103 4.374 4.480 -0.004 0.000 0.264 113 M C 1.981 178.317 176.300 0.059 0.000 1.067 113 M CA 1.512 56.866 55.300 0.091 0.000 1.103 113 M CB -1.436 31.199 32.600 0.059 0.000 1.402 113 M HN 0.415 nan 8.290 nan 0.000 0.444 114 H N 0.370 119.456 119.070 0.026 0.000 2.545 114 H HA 0.118 4.673 4.556 -0.001 0.000 0.282 114 H C 1.397 176.714 175.328 -0.018 0.000 1.020 114 H CA 1.143 57.188 56.048 -0.005 0.000 1.243 114 H CB -0.271 29.476 29.762 -0.024 0.000 1.377 114 H HN 0.601 nan 8.280 nan 0.000 0.581 115 G N -0.037 108.819 108.800 0.094 0.000 2.179 115 G HA2 -0.320 3.638 3.960 -0.004 0.000 0.257 115 G HA3 -0.320 3.638 3.960 -0.004 0.000 0.257 115 G C 1.310 176.220 174.900 0.017 0.000 1.010 115 G CA 0.625 45.760 45.100 0.058 0.000 0.736 115 G HN 0.436 nan 8.290 nan 0.000 0.513 116 V N -0.812 119.060 119.914 -0.070 0.000 2.626 116 V HA 0.246 4.363 4.120 -0.004 0.000 0.252 116 V C 1.183 177.110 176.094 -0.278 0.000 1.067 116 V CA 1.414 63.574 62.300 -0.232 0.000 1.081 116 V CB -0.351 31.228 31.823 -0.407 0.000 0.686 116 V HN 0.315 nan 8.190 nan 0.000 0.468 117 F N 2.049 122.047 119.950 0.080 0.000 2.394 117 F HA 0.481 5.006 4.527 -0.004 0.000 0.340 117 F C -1.846 173.986 175.800 0.053 0.000 1.105 117 F CA -3.463 54.579 58.000 0.071 0.000 1.124 117 F CB 0.192 39.241 39.000 0.082 0.000 1.145 117 F HN -0.021 nan 8.300 nan 0.000 0.505 118 P HA 0.159 nan 4.420 nan 0.000 0.267 118 P C 0.661 178.036 177.300 0.125 0.000 1.209 118 P CA 0.641 63.821 63.100 0.133 0.000 0.763 118 P CB 0.884 32.640 31.700 0.093 0.000 0.816 119 G N 2.993 111.848 108.800 0.092 0.000 2.194 119 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.236 119 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.236 119 G C 0.945 175.895 174.900 0.084 0.000 0.987 119 G CA 0.369 45.514 45.100 0.074 0.000 0.635 119 G HN 0.627 nan 8.290 nan 0.000 0.520 120 S N 0.897 116.668 115.700 0.118 0.000 2.603 120 S HA 0.123 4.591 4.470 -0.004 0.000 0.220 120 S C 1.572 176.217 174.600 0.075 0.000 0.967 120 S CA 1.255 59.527 58.200 0.120 0.000 0.920 120 S CB -0.085 63.232 63.200 0.194 0.000 0.773 120 S HN 0.550 nan 8.310 nan 0.000 0.529 121 D N 1.086 121.520 120.400 0.056 0.000 2.363 121 D HA 0.009 4.647 4.640 -0.004 0.000 0.220 121 D C 0.178 176.489 176.300 0.019 0.000 0.994 121 D CA 0.035 54.053 54.000 0.031 0.000 0.890 121 D CB -0.884 39.930 40.800 0.024 0.000 0.906 121 D HN 0.459 nan 8.370 nan 0.000 0.530 122 D N 0.805 121.219 120.400 0.024 0.000 2.472 122 D HA 0.012 4.650 4.640 -0.004 0.000 0.248 122 D C -1.497 174.804 176.300 0.001 0.000 1.174 122 D CA -1.258 52.751 54.000 0.014 0.000 0.883 122 D CB 1.331 42.143 40.800 0.020 0.000 1.149 122 D HN -0.126 nan 8.370 nan 0.000 0.488 123 P HA -0.140 nan 4.420 nan 0.000 0.216 123 P C 1.309 178.593 177.300 -0.026 0.000 1.150 123 P CA 0.433 63.523 63.100 -0.018 0.000 0.837 123 P CB 0.127 31.818 31.700 -0.015 0.000 0.786 124 L N -1.000 120.212 121.223 -0.017 0.000 2.093 124 L HA -0.074 4.263 4.340 -0.004 0.000 0.208 124 L C 2.147 178.999 176.870 -0.030 0.000 1.085 124 L CA 1.610 56.437 54.840 -0.022 0.000 0.755 124 L CB -1.021 41.033 42.059 -0.008 0.000 0.904 124 L HN -0.129 nan 8.230 nan 0.000 0.435 125 I N -0.747 119.813 120.570 -0.016 0.000 2.179 125 I HA -0.308 3.860 4.170 -0.004 0.000 0.242 125 I C 2.605 178.698 176.117 -0.040 0.000 1.088 125 I CA 1.258 62.550 61.300 -0.014 0.000 1.357 125 I CB -0.280 37.730 38.000 0.017 0.000 1.051 125 I HN 0.252 nan 8.210 nan 0.000 0.409 126 R N 0.727 121.204 120.500 -0.038 0.000 2.096 126 R HA -0.165 4.173 4.340 -0.004 0.000 0.235 126 R C 2.300 178.533 176.300 -0.111 0.000 1.127 126 R CA 1.307 57.371 56.100 -0.059 0.000 0.968 126 R CB -0.190 30.084 30.300 -0.042 0.000 0.861 126 R HN 0.310 nan 8.270 nan 0.000 0.440 127 K N 0.230 120.562 120.400 -0.113 0.000 2.026 127 K HA -0.116 4.202 4.320 -0.004 0.000 0.208 127 K C 2.342 178.801 176.600 -0.235 0.000 1.048 127 K CA 1.874 58.062 56.287 -0.166 0.000 0.929 127 K CB -0.115 32.311 32.500 -0.124 0.000 0.713 127 K HN 0.171 nan 8.250 nan 0.000 0.439 128 S N 0.430 116.021 115.700 -0.183 0.000 2.368 128 S HA -0.115 4.353 4.470 -0.004 0.000 0.225 128 S C 2.139 176.551 174.600 -0.312 0.000 1.030 128 S CA 1.277 59.353 58.200 -0.207 0.000 0.999 128 S CB -0.579 62.555 63.200 -0.110 0.000 0.844 128 S HN 0.028 nan 8.310 nan 0.000 0.459 129 V N 1.730 121.471 119.914 -0.288 0.000 2.488 129 V HA -0.073 4.044 4.120 -0.004 0.000 0.246 129 V C 2.928 178.750 176.094 -0.453 0.000 1.046 129 V CA 1.903 63.955 62.300 -0.413 0.000 1.053 129 V CB -0.959 30.746 31.823 -0.196 0.000 0.679 129 V HN 0.462 nan 8.190 nan 0.000 0.458 130 Q N 0.303 119.910 119.800 -0.322 0.000 2.124 130 Q HA -0.212 4.126 4.340 -0.004 0.000 0.202 130 Q C 2.202 177.951 176.000 -0.418 0.000 0.977 130 Q CA 1.798 57.421 55.803 -0.300 0.000 0.850 130 Q CB -0.321 28.282 28.738 -0.225 0.000 0.901 130 Q HN 0.682 nan 8.270 nan 0.000 0.429 131 Q N -0.810 118.636 119.800 -0.591 0.000 2.084 131 Q HA -0.122 4.216 4.340 -0.004 0.000 0.202 131 Q C 2.040 177.714 176.000 -0.543 0.000 0.978 131 Q CA 1.371 56.617 55.803 -0.929 0.000 0.844 131 Q CB -0.286 27.618 28.738 -1.391 0.000 0.898 131 Q HN 0.507 nan 8.270 nan 0.000 0.426 132 A N 0.910 123.395 122.820 -0.558 0.000 1.908 132 A HA -0.193 4.125 4.320 -0.004 0.000 0.218 132 A C 2.030 179.333 177.584 -0.469 0.000 1.181 132 A CA 1.212 52.832 52.037 -0.695 0.000 0.627 132 A CB -0.645 17.522 19.000 -1.388 0.000 0.818 132 A HN 0.316 nan 8.150 nan 0.000 0.445 133 I N -0.440 119.879 120.570 -0.418 0.000 2.226 133 I HA -0.225 3.943 4.170 -0.004 0.000 0.245 133 I C 2.347 178.435 176.117 -0.048 0.000 1.100 133 I CA 1.137 62.349 61.300 -0.145 0.000 1.374 133 I CB -0.306 37.634 38.000 -0.100 0.000 1.057 133 I HN 0.164 nan 8.210 nan 0.000 0.413 134 V N 0.811 120.685 119.914 -0.068 0.000 2.287 134 V HA -0.332 3.785 4.120 -0.004 0.000 0.248 134 V C 2.098 178.260 176.094 0.114 0.000 1.053 134 V CA 2.096 64.428 62.300 0.054 0.000 1.027 134 V CB -0.725 31.168 31.823 0.117 0.000 0.646 134 V HN 0.418 nan 8.190 nan 0.000 0.447 135 D N -0.258 120.211 120.400 0.114 0.000 2.104 135 D HA -0.145 4.492 4.640 -0.004 0.000 0.194 135 D C 2.283 178.361 176.300 -0.370 0.000 0.994 135 D CA 1.221 55.226 54.000 0.009 0.000 0.830 135 D CB -0.268 40.690 40.800 0.262 0.000 0.959 135 D HN 0.448 nan 8.370 nan 0.000 0.452 136 E N 0.636 120.767 120.200 -0.115 0.000 2.110 136 E HA -0.079 4.268 4.350 -0.004 0.000 0.193 136 E C 2.217 178.848 176.600 0.051 0.000 0.988 136 E CA 0.530 56.932 56.400 0.003 0.000 0.804 136 E CB -0.375 29.454 29.700 0.214 0.000 0.745 136 E HN 0.141 nan 8.360 nan 0.000 0.458 137 S N 0.772 116.519 115.700 0.077 0.000 2.382 137 S HA -0.117 4.351 4.470 -0.004 0.000 0.228 137 S C 1.637 176.342 174.600 0.175 0.000 1.027 137 S CA 0.814 59.083 58.200 0.115 0.000 0.991 137 S CB -0.311 62.951 63.200 0.103 0.000 0.823 137 S HN 0.251 nan 8.310 nan 0.000 0.469 138 F N 2.008 121.976 119.950 0.030 0.000 2.206 138 F HA -0.007 4.517 4.527 -0.004 0.000 0.298 138 F C 2.043 177.980 175.800 0.230 0.000 1.090 138 F CA 1.173 59.243 58.000 0.116 0.000 1.323 138 F CB -0.494 38.552 39.000 0.076 0.000 1.028 138 F HN 0.313 nan 8.300 nan 0.000 0.492 139 H N -1.436 117.664 119.070 0.051 0.000 2.353 139 H HA -0.151 4.403 4.556 -0.003 0.000 0.300 139 H C 2.117 177.451 175.328 0.010 0.000 1.090 139 H CA 1.452 57.433 56.048 -0.112 0.000 1.327 139 H CB -0.434 29.156 29.762 -0.288 0.000 1.383 139 H HN 0.178 nan 8.280 nan 0.000 0.508 140 T N 0.589 115.242 114.554 0.166 0.000 2.684 140 T HA -0.260 4.088 4.350 -0.004 0.000 0.267 140 T C 1.702 176.443 174.700 0.068 0.000 1.036 140 T CA 1.632 63.799 62.100 0.113 0.000 1.148 140 T CB -0.590 68.335 68.868 0.096 0.000 0.863 140 T HN 0.372 nan 8.240 nan 0.000 0.436 141 Y N 1.659 121.906 120.300 -0.089 0.000 2.081 141 Y HA -0.207 4.342 4.550 -0.002 0.000 0.280 141 Y C 2.371 178.133 175.900 -0.231 0.000 1.163 141 Y CA 1.464 59.473 58.100 -0.152 0.000 1.135 141 Y CB -0.504 37.858 38.460 -0.163 0.000 0.970 141 Y HN 0.129 nan 8.280 nan 0.000 0.498 142 M N -0.879 118.450 119.600 -0.452 0.000 2.080 142 M HA -0.301 4.177 4.480 -0.004 0.000 0.260 142 M C 2.204 178.285 176.300 -0.364 0.000 1.068 142 M CA 1.963 56.962 55.300 -0.502 0.000 1.109 142 M CB -0.759 31.544 32.600 -0.496 0.000 1.342 142 M HN 0.416 nan 8.290 nan 0.000 0.405 143 H N -0.681 118.285 119.070 -0.174 0.000 2.389 143 H HA -0.095 4.459 4.556 -0.004 0.000 0.299 143 H C 2.054 177.263 175.328 -0.198 0.000 1.081 143 H CA 1.607 57.559 56.048 -0.159 0.000 1.345 143 H CB -0.344 29.323 29.762 -0.159 0.000 1.393 143 H HN 0.464 nan 8.280 nan 0.000 0.520 144 M N 0.654 120.195 119.600 -0.098 0.000 2.117 144 M HA -0.149 4.328 4.480 -0.004 0.000 0.262 144 M C 2.018 178.188 176.300 -0.218 0.000 1.065 144 M CA 1.362 56.577 55.300 -0.141 0.000 1.114 144 M CB -0.128 32.404 32.600 -0.114 0.000 1.361 144 M HN 0.144 nan 8.290 nan 0.000 0.408 145 L N 0.286 121.305 121.223 -0.340 0.000 2.042 145 L HA -0.202 4.135 4.340 -0.004 0.000 0.210 145 L C 2.784 179.427 176.870 -0.379 0.000 1.076 145 L CA 1.368 55.952 54.840 -0.427 0.000 0.749 145 L CB -0.917 40.802 42.059 -0.567 0.000 0.893 145 L HN 0.461 nan 8.230 nan 0.000 0.432 146 A N 0.187 122.910 122.820 -0.161 0.000 1.902 146 A HA -0.195 4.122 4.320 -0.004 0.000 0.217 146 A C 2.164 179.779 177.584 0.051 0.000 1.181 146 A CA 1.532 53.645 52.037 0.126 0.000 0.623 146 A CB -0.620 18.546 19.000 0.276 0.000 0.818 146 A HN 0.357 nan 8.150 nan 0.000 0.443 147 I N -0.106 120.408 120.570 -0.093 0.000 2.142 147 I HA -0.257 3.910 4.170 -0.004 0.000 0.240 147 I C 1.976 178.042 176.117 -0.085 0.000 1.078 147 I CA 1.650 62.892 61.300 -0.095 0.000 1.343 147 I CB -0.477 37.445 38.000 -0.131 0.000 1.046 147 I HN 0.251 nan 8.210 nan 0.000 0.405 148 D N 0.477 120.785 120.400 -0.153 0.000 2.117 148 D HA -0.132 4.505 4.640 -0.004 0.000 0.197 148 D C 2.359 178.531 176.300 -0.213 0.000 0.987 148 D CA 1.005 54.903 54.000 -0.169 0.000 0.829 148 D CB -0.245 40.440 40.800 -0.193 0.000 0.961 148 D HN 0.155 nan 8.370 nan 0.000 0.460 149 R N 0.264 120.547 120.500 -0.362 0.000 2.092 149 R HA 0.003 4.341 4.340 -0.004 0.000 0.231 149 R C 2.291 178.487 176.300 -0.173 0.000 1.119 149 R CA 0.822 56.615 56.100 -0.511 0.000 0.970 149 R CB -1.249 28.209 30.300 -1.402 0.000 0.864 149 R HN 0.224 nan 8.270 nan 0.000 0.440 150 T N 1.122 115.718 114.554 0.069 0.000 2.708 150 T HA -0.072 4.275 4.350 -0.004 0.000 0.266 150 T C 1.916 176.691 174.700 0.124 0.000 1.037 150 T CA 1.113 63.363 62.100 0.250 0.000 1.146 150 T CB -0.084 69.051 68.868 0.445 0.000 0.865 150 T HN 0.282 nan 8.240 nan 0.000 0.435 151 R N 0.750 121.281 120.500 0.052 0.000 2.096 151 R HA -0.085 4.252 4.340 -0.004 0.000 0.235 151 R C 2.584 178.884 176.300 0.001 0.000 1.127 151 R CA 1.441 57.557 56.100 0.026 0.000 0.968 151 R CB -0.195 30.102 30.300 -0.005 0.000 0.861 151 R HN 0.590 nan 8.270 nan 0.000 0.440 152 E N 1.131 121.306 120.200 -0.043 0.000 2.028 152 E HA -0.154 4.193 4.350 -0.004 0.000 0.190 152 E C 1.934 178.505 176.600 -0.047 0.000 0.984 152 E CA 0.894 57.258 56.400 -0.060 0.000 0.800 152 E CB -0.010 29.625 29.700 -0.109 0.000 0.758 152 E HN 0.227 nan 8.360 nan 0.000 0.448 153 L N 0.239 121.415 121.223 -0.078 0.000 2.141 153 L HA -0.049 4.289 4.340 -0.004 0.000 0.209 153 L C 2.482 179.386 176.870 0.057 0.000 1.094 153 L CA 0.650 55.434 54.840 -0.093 0.000 0.763 153 L CB -0.170 41.654 42.059 -0.391 0.000 0.908 153 L HN 0.050 nan 8.230 nan 0.000 0.437 154 R N 0.622 121.181 120.500 0.099 0.000 2.310 154 R HA 0.057 4.395 4.340 -0.004 0.000 0.202 154 R C 0.163 176.516 176.300 0.090 0.000 0.933 154 R CA -0.005 56.174 56.100 0.132 0.000 1.054 154 R CB -0.083 30.319 30.300 0.170 0.000 0.985 154 R HN 0.249 nan 8.270 nan 0.000 0.489 155 K N 0.873 121.308 120.400 0.057 0.000 3.150 155 K HA -0.139 4.178 4.320 -0.004 0.000 0.267 155 K C -0.517 176.107 176.600 0.041 0.000 1.028 155 K CA 0.487 56.797 56.287 0.039 0.000 0.753 155 K CB -1.541 30.982 32.500 0.038 0.000 1.288 155 K HN 0.230 nan 8.250 nan 0.000 0.473 156 I N 1.617 122.213 120.570 0.043 0.000 2.282 156 I HA 0.003 4.171 4.170 -0.004 0.000 0.290 156 I C 1.472 177.601 176.117 0.020 0.000 1.090 156 I CA -0.124 61.199 61.300 0.039 0.000 1.231 156 I CB 1.022 39.054 38.000 0.053 0.000 1.434 156 I HN 0.242 nan 8.210 nan 0.000 0.487 157 S N 3.078 118.787 115.700 0.015 0.000 2.528 157 S HA 0.093 4.560 4.470 -0.004 0.000 0.219 157 S C 0.524 175.125 174.600 0.002 0.000 0.985 157 S CA -0.032 58.171 58.200 0.005 0.000 0.914 157 S CB 0.137 63.339 63.200 0.004 0.000 0.776 157 S HN 0.710 nan 8.310 nan 0.000 0.526 158 E N 0.497 120.701 120.200 0.007 0.000 2.274 158 E HA 0.539 4.886 4.350 -0.004 0.000 0.269 158 E C -1.308 175.296 176.600 0.006 0.000 0.891 158 E CA -0.525 55.878 56.400 0.004 0.000 0.784 158 E CB 1.513 31.217 29.700 0.007 0.000 1.225 158 E HN 0.215 nan 8.360 nan 0.000 0.412 159 R N 4.178 124.677 120.500 -0.001 0.000 2.533 159 R HA 0.411 4.748 4.340 -0.004 0.000 0.288 159 R C -2.461 173.833 176.300 -0.009 0.000 1.039 159 R CA -1.562 54.537 56.100 -0.003 0.000 0.909 159 R CB 1.349 31.645 30.300 -0.006 0.000 1.195 159 R HN 0.426 nan 8.270 nan 0.000 0.438 160 P HA 0.263 nan 4.420 nan 0.000 0.272 160 P C -2.632 174.658 177.300 -0.018 0.000 1.230 160 P CA -1.226 61.867 63.100 -0.012 0.000 0.788 160 P CB 0.008 31.702 31.700 -0.010 0.000 0.949 161 P HA 0.094 nan 4.420 nan 0.000 0.265 161 P C -0.018 177.268 177.300 -0.024 0.000 1.193 161 P CA 0.205 63.292 63.100 -0.023 0.000 0.765 161 P CB 0.277 31.965 31.700 -0.020 0.000 0.823 162 Q N 3.124 122.905 119.800 -0.031 0.000 2.306 162 Q HA 0.318 4.656 4.340 -0.004 0.000 0.241 162 Q C -1.854 174.130 176.000 -0.027 0.000 0.948 162 Q CA -1.387 54.396 55.803 -0.033 0.000 0.886 162 Q CB -0.378 28.332 28.738 -0.046 0.000 1.227 162 Q HN 0.390 nan 8.270 nan 0.000 0.457 163 P HA 0.128 nan 4.420 nan 0.000 0.274 163 P C -0.645 176.649 177.300 -0.010 0.000 1.246 163 P CA -0.462 62.631 63.100 -0.013 0.000 0.795 163 P CB 0.570 32.264 31.700 -0.009 0.000 1.006 164 E N 0.576 120.780 120.200 0.007 0.000 2.376 164 E HA 0.080 4.428 4.350 -0.004 0.000 0.266 164 E C -0.189 176.433 176.600 0.037 0.000 1.009 164 E CA -0.298 56.122 56.400 0.033 0.000 0.902 164 E CB 0.117 29.857 29.700 0.068 0.000 0.972 164 E HN 0.304 nan 8.360 nan 0.000 0.439 165 L N 4.600 125.848 121.223 0.042 0.000 2.593 165 L HA -0.147 4.191 4.340 -0.004 0.000 0.287 165 L C 1.618 178.517 176.870 0.048 0.000 1.243 165 L CA -0.040 54.821 54.840 0.035 0.000 0.890 165 L CB 0.314 42.402 42.059 0.048 0.000 1.134 165 L HN 0.618 nan 8.230 nan 0.000 0.502 166 V N 3.039 122.955 119.914 0.003 0.000 2.295 166 V HA -0.296 3.822 4.120 -0.004 0.000 0.246 166 V C 2.382 178.473 176.094 -0.005 0.000 1.049 166 V CA 2.647 64.944 62.300 -0.005 0.000 1.024 166 V CB -0.249 31.563 31.823 -0.018 0.000 0.648 166 V HN 1.167 nan 8.190 nan 0.000 0.447 167 T N -2.436 112.072 114.554 -0.077 0.000 2.720 167 T HA -0.327 4.021 4.350 -0.004 0.000 0.268 167 T C 1.853 176.694 174.700 0.234 0.000 1.037 167 T CA 2.278 64.326 62.100 -0.087 0.000 1.144 167 T CB -0.823 67.705 68.868 -0.566 0.000 0.864 167 T HN 0.654 nan 8.240 nan 0.000 0.444 168 Y N 1.783 122.096 120.300 0.021 0.000 2.220 168 Y HA 0.117 4.665 4.550 -0.004 0.000 0.291 168 Y C 2.969 178.816 175.900 -0.088 0.000 1.129 168 Y CA 1.131 59.213 58.100 -0.030 0.000 1.161 168 Y CB -0.117 38.320 38.460 -0.039 0.000 0.997 168 Y HN 0.051 nan 8.280 nan 0.000 0.522 169 R N 0.221 120.687 120.500 -0.058 0.000 2.105 169 R HA -0.167 4.171 4.340 -0.004 0.000 0.239 169 R C 2.138 178.329 176.300 -0.181 0.000 1.135 169 R CA 1.505 57.526 56.100 -0.132 0.000 0.967 169 R CB -0.043 30.238 30.300 -0.031 0.000 0.861 169 R HN 0.184 nan 8.270 nan 0.000 0.442 170 R N 0.497 120.948 120.500 -0.081 0.000 2.115 170 R HA -0.085 4.253 4.340 -0.004 0.000 0.226 170 R C 2.251 178.382 176.300 -0.281 0.000 1.100 170 R CA 0.726 56.817 56.100 -0.015 0.000 0.980 170 R CB -0.772 29.674 30.300 0.243 0.000 0.875 170 R HN 0.366 nan 8.270 nan 0.000 0.445 171 L N 0.895 121.734 121.223 -0.639 0.000 1.994 171 L HA -0.185 4.153 4.340 -0.004 0.000 0.208 171 L C 2.471 178.845 176.870 -0.826 0.000 1.071 171 L CA 1.533 55.583 54.840 -1.316 0.000 0.745 171 L CB -0.190 41.044 42.059 -1.375 0.000 0.892 171 L HN 0.133 nan 8.230 nan 0.000 0.431 172 R N -0.596 119.470 120.500 -0.722 0.000 2.113 172 R HA -0.235 4.103 4.340 -0.004 0.000 0.244 172 R C 2.328 178.424 176.300 -0.340 0.000 1.142 172 R CA 1.826 57.621 56.100 -0.509 0.000 0.953 172 R CB -0.422 29.608 30.300 -0.449 0.000 0.860 172 R HN 0.419 nan 8.270 nan 0.000 0.438 173 R N 0.120 120.446 120.500 -0.290 0.000 2.080 173 R HA -0.128 4.209 4.340 -0.004 0.000 0.236 173 R C 2.372 178.566 176.300 -0.178 0.000 1.137 173 R CA 1.774 57.763 56.100 -0.185 0.000 0.943 173 R CB -0.641 29.586 30.300 -0.123 0.000 0.846 173 R HN 0.092 nan 8.270 nan 0.000 0.431 174 V N 1.684 121.463 119.914 -0.226 0.000 2.332 174 V HA -0.228 3.890 4.120 -0.004 0.000 0.248 174 V C 2.319 178.289 176.094 -0.207 0.000 1.055 174 V CA 1.663 63.850 62.300 -0.188 0.000 1.038 174 V CB -0.419 31.278 31.823 -0.210 0.000 0.651 174 V HN 0.297 nan 8.190 nan 0.000 0.450 175 L N -0.154 120.902 121.223 -0.278 0.000 2.201 175 L HA -0.095 4.242 4.340 -0.004 0.000 0.212 175 L C 2.619 179.380 176.870 -0.181 0.000 1.105 175 L CA 1.196 55.894 54.840 -0.237 0.000 0.775 175 L CB -0.671 41.227 42.059 -0.269 0.000 0.913 175 L HN 0.357 nan 8.230 nan 0.000 0.440 176 A N -0.361 122.358 122.820 -0.169 0.000 1.897 176 A HA -0.224 4.093 4.320 -0.004 0.000 0.215 176 A C 2.038 179.560 177.584 -0.103 0.000 1.181 176 A CA 1.791 53.753 52.037 -0.125 0.000 0.620 176 A CB -0.410 18.521 19.000 -0.116 0.000 0.821 176 A HN 0.335 nan 8.150 nan 0.000 0.443 177 D N -0.629 119.709 120.400 -0.103 0.000 2.123 177 D HA -0.015 4.622 4.640 -0.004 0.000 0.200 177 D C 0.715 176.961 176.300 -0.090 0.000 0.976 177 D CA 0.763 54.715 54.000 -0.079 0.000 0.831 177 D CB -0.080 40.682 40.800 -0.064 0.000 0.974 177 D HN 0.399 nan 8.370 nan 0.000 0.469 178 M N 0.552 120.079 119.600 -0.122 0.000 2.113 178 M HA 0.224 4.702 4.480 -0.004 0.000 0.352 178 M C -1.736 174.449 176.300 -0.192 0.000 1.170 178 M CA -1.675 53.529 55.300 -0.160 0.000 1.053 178 M CB 2.155 34.645 32.600 -0.183 0.000 1.601 178 M HN -0.125 nan 8.290 nan 0.000 0.459 179 P HA 0.106 nan 4.420 nan 0.000 0.206 179 P C -0.063 177.134 177.300 -0.171 0.000 1.198 179 P CA 0.398 63.409 63.100 -0.148 0.000 0.902 179 P CB 0.121 31.767 31.700 -0.090 0.000 0.740 180 E N -0.727 119.354 120.200 -0.199 0.000 2.409 180 E HA -0.064 4.284 4.350 -0.004 0.000 0.257 180 E C 1.400 177.895 176.600 -0.175 0.000 1.150 180 E CA -0.158 56.169 56.400 -0.122 0.000 0.942 180 E CB 0.353 30.070 29.700 0.028 0.000 0.979 180 E HN -0.125 nan 8.360 nan 0.000 0.447 181 Q N 2.723 122.495 119.800 -0.045 0.000 2.133 181 Q HA -0.215 4.123 4.340 -0.004 0.000 0.208 181 Q C 1.696 177.685 176.000 -0.018 0.000 0.991 181 Q CA 2.659 58.444 55.803 -0.029 0.000 0.867 181 Q CB -0.342 28.408 28.738 0.020 0.000 0.911 181 Q HN 0.800 nan 8.270 nan 0.000 0.417 182 W N 0.047 121.343 121.300 -0.008 0.000 2.363 182 W HA -0.127 4.531 4.660 -0.005 0.000 0.296 182 W C 1.337 177.887 176.519 0.051 0.000 1.212 182 W CA 1.312 58.665 57.345 0.013 0.000 1.260 182 W CB -0.576 28.895 29.460 0.018 0.000 1.131 182 W HN 0.318 nan 8.180 nan 0.000 0.530 183 E N 0.793 120.345 120.200 -1.080 0.000 2.112 183 E HA -0.113 4.235 4.350 -0.004 0.000 0.190 183 E C 2.449 178.831 176.600 -0.363 0.000 0.979 183 E CA 0.947 56.755 56.400 -0.986 0.000 0.814 183 E CB -0.117 28.869 29.700 -1.190 0.000 0.762 183 E HN 0.143 nan 8.360 nan 0.000 0.460 184 R N 0.682 121.013 120.500 -0.281 0.000 2.127 184 R HA -0.145 4.193 4.340 -0.004 0.000 0.238 184 R C 1.602 177.871 176.300 -0.051 0.000 1.134 184 R CA 1.431 57.439 56.100 -0.154 0.000 0.975 184 R CB -0.185 30.031 30.300 -0.141 0.000 0.865 184 R HN 0.238 nan 8.270 nan 0.000 0.447 185 D N 0.646 121.048 120.400 0.004 0.000 2.117 185 D HA -0.110 4.528 4.640 -0.004 0.000 0.198 185 D C 1.952 178.459 176.300 0.345 0.000 0.982 185 D CA 0.917 54.989 54.000 0.120 0.000 0.828 185 D CB -0.082 40.726 40.800 0.012 0.000 0.967 185 D HN 0.095 nan 8.370 nan 0.000 0.464 186 I N 1.232 121.989 120.570 0.312 0.000 2.226 186 I HA -0.192 3.976 4.170 -0.004 0.000 0.245 186 I C 2.465 178.680 176.117 0.162 0.000 1.100 186 I CA 0.747 62.206 61.300 0.264 0.000 1.374 186 I CB -1.231 36.892 38.000 0.205 0.000 1.057 186 I HN -0.110 nan 8.210 nan 0.000 0.413 187 A N 0.854 123.734 122.820 0.100 0.000 1.877 187 A HA -0.141 4.177 4.320 -0.004 0.000 0.216 187 A C 2.564 180.251 177.584 0.172 0.000 1.186 187 A CA 1.789 53.895 52.037 0.116 0.000 0.620 187 A CB -1.018 17.973 19.000 -0.017 0.000 0.822 187 A HN 0.233 nan 8.150 nan 0.000 0.443 188 V N 0.082 120.060 119.914 0.106 0.000 2.332 188 V HA -0.271 3.847 4.120 -0.004 0.000 0.248 188 V C 2.495 178.696 176.094 0.179 0.000 1.055 188 V CA 1.960 64.335 62.300 0.124 0.000 1.038 188 V CB -0.699 31.168 31.823 0.073 0.000 0.651 188 V HN 0.616 nan 8.190 nan 0.000 0.450 189 L N -0.404 120.932 121.223 0.189 0.000 1.989 189 L HA -0.183 4.155 4.340 -0.004 0.000 0.211 189 L C 2.479 179.393 176.870 0.075 0.000 1.071 189 L CA 1.840 56.759 54.840 0.131 0.000 0.749 189 L CB -0.239 41.867 42.059 0.078 0.000 0.890 189 L HN 0.203 nan 8.230 nan 0.000 0.431 190 V N -1.033 118.944 119.914 0.105 0.000 2.295 190 V HA -0.347 3.770 4.120 -0.004 0.000 0.246 190 V C 2.215 178.355 176.094 0.076 0.000 1.049 190 V CA 2.016 64.357 62.300 0.069 0.000 1.024 190 V CB -0.657 31.222 31.823 0.093 0.000 0.648 190 V HN 0.605 nan 8.190 nan 0.000 0.447 191 W N 0.722 122.022 121.300 0.000 0.000 2.335 191 W HA -0.189 4.468 4.660 -0.004 0.000 0.311 191 W C 2.370 178.877 176.519 -0.021 0.000 1.213 191 W CA 1.924 59.303 57.345 0.056 0.000 1.274 191 W CB -0.719 28.805 29.460 0.107 0.000 1.148 191 W HN 0.408 nan 8.180 nan 0.000 0.498 192 G N -0.059 108.826 108.800 0.142 0.000 2.418 192 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.217 192 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.217 192 G C 1.637 176.425 174.900 -0.186 0.000 1.158 192 G CA 1.559 46.623 45.100 -0.061 0.000 0.771 192 G HN 0.316 nan 8.290 nan 0.000 0.545 193 A N 0.037 122.769 122.820 -0.146 0.000 1.898 193 A HA 0.125 4.442 4.320 -0.004 0.000 0.216 193 A C 2.603 180.055 177.584 -0.220 0.000 1.181 193 A CA 1.751 53.700 52.037 -0.146 0.000 0.620 193 A CB -0.565 18.380 19.000 -0.092 0.000 0.819 193 A HN 0.248 nan 8.150 nan 0.000 0.442 194 V N -0.038 119.672 119.914 -0.339 0.000 2.358 194 V HA -0.233 3.884 4.120 -0.004 0.000 0.246 194 V C 3.064 178.678 176.094 -0.800 0.000 1.047 194 V CA 1.838 63.817 62.300 -0.534 0.000 1.035 194 V CB -1.287 30.146 31.823 -0.650 0.000 0.658 194 V HN 0.604 nan 8.190 nan 0.000 0.452 195 A N -0.418 121.841 122.820 -0.934 0.000 1.948 195 A HA -0.231 4.086 4.320 -0.004 0.000 0.220 195 A C 2.147 179.543 177.584 -0.313 0.000 1.177 195 A CA 1.857 53.436 52.037 -0.764 0.000 0.636 195 A CB -0.364 18.501 19.000 -0.225 0.000 0.815 195 A HN 0.539 nan 8.150 nan 0.000 0.449 196 E N -0.849 119.232 120.200 -0.199 0.000 2.385 196 E HA -0.044 4.304 4.350 -0.004 0.000 0.194 196 E C 1.741 178.339 176.600 -0.004 0.000 1.013 196 E CA 1.349 57.742 56.400 -0.013 0.000 0.866 196 E CB -0.148 29.590 29.700 0.065 0.000 0.832 196 E HN 0.833 nan 8.360 nan 0.000 0.500 197 T N -2.927 111.568 114.554 -0.099 0.000 3.023 197 T HA 0.137 4.484 4.350 -0.004 0.000 0.253 197 T C 0.957 175.594 174.700 -0.105 0.000 1.038 197 T CA -0.313 61.749 62.100 -0.063 0.000 0.962 197 T CB -0.203 68.636 68.868 -0.048 0.000 1.018 197 T HN -0.080 nan 8.240 nan 0.000 0.521 198 C N 2.525 121.693 119.300 -0.220 0.000 2.264 198 C HA 0.602 5.060 4.460 -0.004 0.000 0.322 198 C C 0.254 175.123 174.990 -0.201 0.000 1.210 198 C CA -1.538 57.284 59.018 -0.326 0.000 1.539 198 C CB -1.079 26.287 27.740 -0.624 0.000 2.167 198 C HN 0.559 nan 8.230 nan 0.000 0.463 199 I N 3.908 124.437 120.570 -0.069 0.000 2.379 199 I HA 0.092 4.260 4.170 -0.004 0.000 0.290 199 I C 0.650 176.820 176.117 0.088 0.000 1.063 199 I CA 0.120 61.444 61.300 0.040 0.000 1.351 199 I CB 0.164 38.252 38.000 0.147 0.000 1.410 199 I HN 0.615 nan 8.210 nan 0.000 0.505 200 N N 5.060 123.777 118.700 0.029 0.000 2.294 200 N HA -0.086 4.652 4.740 -0.004 0.000 0.263 200 N C 0.995 176.460 175.510 -0.074 0.000 1.281 200 N CA 0.526 53.596 53.050 0.033 0.000 0.846 200 N CB 1.086 39.606 38.487 0.055 0.000 1.061 200 N HN 0.784 nan 8.380 nan 0.000 0.478 201 A N 5.249 128.042 122.820 -0.044 0.000 1.917 201 A HA -0.179 4.139 4.320 -0.004 0.000 0.219 201 A C 2.292 179.554 177.584 -0.537 0.000 1.182 201 A CA 1.245 53.045 52.037 -0.394 0.000 0.633 201 A CB -0.484 18.526 19.000 0.016 0.000 0.819 201 A HN 0.780 nan 8.150 nan 0.000 0.448 202 L N -1.295 119.774 121.223 -0.257 0.000 2.083 202 L HA -0.168 4.170 4.340 -0.004 0.000 0.209 202 L C 2.547 179.192 176.870 -0.375 0.000 1.083 202 L CA 1.051 55.710 54.840 -0.302 0.000 0.752 202 L CB -0.631 41.316 42.059 -0.188 0.000 0.899 202 L HN 0.460 nan 8.230 nan 0.000 0.433 203 L N 0.564 121.656 121.223 -0.218 0.000 1.990 203 L HA -0.235 4.103 4.340 -0.004 0.000 0.213 203 L C 2.629 179.351 176.870 -0.246 0.000 1.072 203 L CA 2.319 57.074 54.840 -0.143 0.000 0.755 203 L CB -0.740 41.268 42.059 -0.086 0.000 0.889 203 L HN 0.167 nan 8.230 nan 0.000 0.432 204 A N -1.132 121.437 122.820 -0.419 0.000 1.929 204 A HA -0.078 4.240 4.320 -0.004 0.000 0.216 204 A C 2.224 179.536 177.584 -0.454 0.000 1.176 204 A CA 1.667 53.437 52.037 -0.444 0.000 0.628 204 A CB -0.758 17.832 19.000 -0.683 0.000 0.816 204 A HN 0.514 nan 8.150 nan 0.000 0.444 205 L N -0.777 120.094 121.223 -0.588 0.000 2.156 205 L HA -0.077 4.261 4.340 -0.004 0.000 0.208 205 L C 2.387 179.062 176.870 -0.326 0.000 1.095 205 L CA 0.633 55.209 54.840 -0.440 0.000 0.770 205 L CB -0.415 41.372 42.059 -0.453 0.000 0.914 205 L HN 0.333 nan 8.230 nan 0.000 0.439 206 L N -0.432 120.592 121.223 -0.331 0.000 2.109 206 L HA -0.118 4.220 4.340 -0.004 0.000 0.207 206 L C 2.875 179.648 176.870 -0.162 0.000 1.086 206 L CA 0.961 55.642 54.840 -0.264 0.000 0.760 206 L CB -0.703 41.211 42.059 -0.243 0.000 0.910 206 L HN 0.206 nan 8.230 nan 0.000 0.437 207 A N 1.204 123.946 122.820 -0.130 0.000 1.940 207 A HA -0.220 4.098 4.320 -0.004 0.000 0.219 207 A C 2.298 179.837 177.584 -0.075 0.000 1.176 207 A CA 1.951 53.947 52.037 -0.068 0.000 0.631 207 A CB -0.532 18.440 19.000 -0.046 0.000 0.814 207 A HN 0.580 nan 8.150 nan 0.000 0.446 208 R N -0.729 119.711 120.500 -0.100 0.000 2.317 208 R HA 0.128 4.466 4.340 -0.004 0.000 0.208 208 R C -0.299 175.944 176.300 -0.096 0.000 0.914 208 R CA 0.216 56.268 56.100 -0.079 0.000 1.060 208 R CB -0.199 30.064 30.300 -0.062 0.000 1.015 208 R HN 0.290 nan 8.270 nan 0.000 0.498 209 D N 1.204 121.527 120.400 -0.129 0.000 2.339 209 D HA 0.117 4.755 4.640 -0.004 0.000 0.256 209 D C 0.075 176.296 176.300 -0.131 0.000 1.214 209 D CA 0.073 53.988 54.000 -0.141 0.000 0.877 209 D CB 1.661 42.346 40.800 -0.190 0.000 1.111 209 D HN 0.358 nan 8.370 nan 0.000 0.478 210 A N 2.834 125.588 122.820 -0.111 0.000 2.275 210 A HA -0.008 4.309 4.320 -0.004 0.000 0.212 210 A C 1.683 179.198 177.584 -0.116 0.000 1.201 210 A CA 0.578 52.552 52.037 -0.105 0.000 0.843 210 A CB -0.023 18.929 19.000 -0.080 0.000 0.873 210 A HN 0.623 nan 8.150 nan 0.000 0.492 211 T N -1.790 112.688 114.554 -0.126 0.000 3.015 211 T HA 0.316 4.663 4.350 -0.004 0.000 0.250 211 T C 0.826 175.433 174.700 -0.155 0.000 1.057 211 T CA 0.362 62.388 62.100 -0.123 0.000 1.066 211 T CB -0.637 68.171 68.868 -0.101 0.000 0.959 211 T HN 0.497 nan 8.240 nan 0.000 0.488 212 I N -0.899 119.556 120.570 -0.192 0.000 2.934 212 I HA 0.480 4.648 4.170 -0.004 0.000 0.315 212 I C -0.183 175.727 176.117 -0.345 0.000 0.997 212 I CA -1.435 59.715 61.300 -0.251 0.000 1.184 212 I CB 0.681 38.524 38.000 -0.262 0.000 1.400 212 I HN -0.167 nan 8.210 nan 0.000 0.549 213 Q N 3.064 122.551 119.800 -0.522 0.000 2.618 213 Q HA -0.036 4.302 4.340 -0.004 0.000 0.344 213 Q C -1.606 174.066 176.000 -0.546 0.000 1.073 213 Q CA -0.603 54.787 55.803 -0.688 0.000 1.105 213 Q CB 0.226 28.175 28.738 -1.314 0.000 1.028 213 Q HN 0.493 nan 8.270 nan 0.000 0.397 214 P HA -0.211 nan 4.420 nan 0.000 0.217 214 P C 1.182 178.317 177.300 -0.275 0.000 1.148 214 P CA 1.538 64.469 63.100 -0.283 0.000 0.828 214 P CB -0.020 31.538 31.700 -0.235 0.000 0.783 215 M N -2.807 116.554 119.600 -0.399 0.000 2.492 215 M HA 0.000 4.478 4.480 -0.004 0.000 0.262 215 M C 1.502 177.761 176.300 -0.067 0.000 1.090 215 M CA 1.604 56.692 55.300 -0.352 0.000 1.110 215 M CB -2.074 30.029 32.600 -0.829 0.000 1.407 215 M HN -0.034 nan 8.290 nan 0.000 0.470 216 H N 1.912 120.788 119.070 -0.323 0.000 2.333 216 H HA 0.079 4.633 4.556 -0.004 0.000 0.302 216 H C 2.524 177.765 175.328 -0.145 0.000 1.075 216 H CA 2.016 57.847 56.048 -0.361 0.000 1.348 216 H CB -0.814 28.334 29.762 -1.022 0.000 1.393 216 H HN 0.608 nan 8.280 nan 0.000 0.509 217 S N 0.519 116.180 115.700 -0.065 0.000 2.423 217 S HA -0.094 4.373 4.470 -0.004 0.000 0.231 217 S C 2.168 176.765 174.600 -0.005 0.000 1.014 217 S CA 0.956 59.124 58.200 -0.052 0.000 0.965 217 S CB -0.528 62.608 63.200 -0.105 0.000 0.785 217 S HN 0.214 nan 8.310 nan 0.000 0.495 218 L N 1.648 122.864 121.223 -0.011 0.000 2.023 218 L HA 0.217 4.555 4.340 -0.004 0.000 0.205 218 L C 2.228 179.143 176.870 0.074 0.000 1.073 218 L CA 1.432 56.281 54.840 0.015 0.000 0.745 218 L CB -0.674 41.376 42.059 -0.016 0.000 0.900 218 L HN 0.278 nan 8.230 nan 0.000 0.435 219 I N -0.348 120.288 120.570 0.109 0.000 2.194 219 I HA -0.361 3.807 4.170 -0.004 0.000 0.246 219 I C 2.350 178.563 176.117 0.159 0.000 1.093 219 I CA 2.019 63.390 61.300 0.118 0.000 1.355 219 I CB -0.662 37.409 38.000 0.118 0.000 1.046 219 I HN 0.519 nan 8.210 nan 0.000 0.413 220 T N -3.387 111.293 114.554 0.210 0.000 2.904 220 T HA -0.097 4.250 4.350 -0.004 0.000 0.267 220 T C 1.811 176.584 174.700 0.122 0.000 1.059 220 T CA 1.474 63.703 62.100 0.215 0.000 1.137 220 T CB -0.677 68.305 68.868 0.189 0.000 0.879 220 T HN 0.199 nan 8.240 nan 0.000 0.467 221 T N 2.418 117.022 114.554 0.083 0.000 2.708 221 T HA 0.099 4.446 4.350 -0.004 0.000 0.266 221 T C 1.872 176.622 174.700 0.084 0.000 1.037 221 T CA 1.164 63.299 62.100 0.058 0.000 1.146 221 T CB -0.520 68.368 68.868 0.034 0.000 0.865 221 T HN 0.289 nan 8.240 nan 0.000 0.435 222 L N -0.216 121.074 121.223 0.111 0.000 2.017 222 L HA -0.132 4.205 4.340 -0.004 0.000 0.208 222 L C 2.508 179.469 176.870 0.152 0.000 1.073 222 L CA 1.704 56.627 54.840 0.138 0.000 0.745 222 L CB -0.575 41.592 42.059 0.180 0.000 0.894 222 L HN 0.438 nan 8.230 nan 0.000 0.432 223 H N -0.549 118.515 119.070 -0.010 0.000 2.357 223 H HA -0.204 4.350 4.556 -0.003 0.000 0.301 223 H C 2.243 177.503 175.328 -0.114 0.000 1.082 223 H CA 1.188 57.116 56.048 -0.201 0.000 1.342 223 H CB 0.296 29.990 29.762 -0.113 0.000 1.389 223 H HN 0.134 nan 8.280 nan 0.000 0.511 224 L N 1.330 122.610 121.223 0.095 0.000 2.046 224 L HA -0.169 4.169 4.340 -0.004 0.000 0.208 224 L C 2.586 179.489 176.870 0.056 0.000 1.077 224 L CA 1.646 56.507 54.840 0.035 0.000 0.747 224 L CB -0.734 41.339 42.059 0.023 0.000 0.896 224 L HN 0.191 nan 8.230 nan 0.000 0.432 225 R N -0.619 119.923 120.500 0.071 0.000 2.096 225 R HA -0.203 4.134 4.340 -0.004 0.000 0.240 225 R C 1.894 178.236 176.300 0.070 0.000 1.139 225 R CA 2.095 58.237 56.100 0.070 0.000 0.952 225 R CB -0.370 29.972 30.300 0.071 0.000 0.854 225 R HN 0.442 nan 8.270 nan 0.000 0.436 226 D N -0.017 120.433 120.400 0.082 0.000 2.117 226 D HA -0.157 4.480 4.640 -0.004 0.000 0.198 226 D C 1.787 177.958 176.300 -0.215 0.000 0.982 226 D CA 1.187 55.198 54.000 0.018 0.000 0.828 226 D CB -0.217 40.708 40.800 0.209 0.000 0.967 226 D HN 0.265 nan 8.370 nan 0.000 0.464 227 E N 0.080 120.230 120.200 -0.083 0.000 2.153 227 E HA -0.106 4.242 4.350 -0.004 0.000 0.194 227 E C 1.826 178.461 176.600 0.058 0.000 0.988 227 E CA 1.184 57.568 56.400 -0.027 0.000 0.811 227 E CB -0.203 29.520 29.700 0.038 0.000 0.746 227 E HN 0.105 nan 8.360 nan 0.000 0.466 228 T N 0.084 114.673 114.554 0.058 0.000 2.684 228 T HA -0.196 4.152 4.350 -0.004 0.000 0.267 228 T C 1.819 176.585 174.700 0.108 0.000 1.036 228 T CA 1.540 63.689 62.100 0.082 0.000 1.148 228 T CB -0.504 68.408 68.868 0.073 0.000 0.863 228 T HN 0.349 nan 8.240 nan 0.000 0.436 229 A N 1.193 124.085 122.820 0.120 0.000 1.877 229 A HA -0.167 4.151 4.320 -0.004 0.000 0.216 229 A C 1.956 179.703 177.584 0.272 0.000 1.186 229 A CA 1.659 53.804 52.037 0.180 0.000 0.620 229 A CB -1.007 18.121 19.000 0.213 0.000 0.822 229 A HN 0.711 nan 8.150 nan 0.000 0.443 230 H N -1.053 118.119 119.070 0.171 0.000 2.352 230 H HA -0.122 4.432 4.556 -0.004 0.000 0.299 230 H C 2.442 177.871 175.328 0.168 0.000 1.097 230 H CA 0.405 56.569 56.048 0.193 0.000 1.311 230 H CB -0.134 29.802 29.762 0.290 0.000 1.377 230 H HN 0.554 nan 8.280 nan 0.000 0.504 231 G N 0.233 109.188 108.800 0.259 0.000 2.446 231 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.217 231 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.217 231 G C 1.892 176.862 174.900 0.116 0.000 1.168 231 G CA 1.105 46.294 45.100 0.148 0.000 0.771 231 G HN 0.291 nan 8.290 nan 0.000 0.551 232 S N 0.476 116.246 115.700 0.116 0.000 2.368 232 S HA -0.059 4.409 4.470 -0.004 0.000 0.225 232 S C 2.297 176.948 174.600 0.085 0.000 1.030 232 S CA 0.997 59.248 58.200 0.086 0.000 0.999 232 S CB -0.241 63.008 63.200 0.082 0.000 0.844 232 S HN 0.391 nan 8.310 nan 0.000 0.459 233 I N 1.030 121.667 120.570 0.110 0.000 2.163 233 I HA -0.186 3.982 4.170 -0.004 0.000 0.243 233 I C 2.215 178.387 176.117 0.092 0.000 1.085 233 I CA 1.031 62.382 61.300 0.085 0.000 1.347 233 I CB -0.500 37.537 38.000 0.062 0.000 1.044 233 I HN 0.144 nan 8.210 nan 0.000 0.408 234 V N 0.292 120.284 119.914 0.131 0.000 2.343 234 V HA -0.238 3.880 4.120 -0.004 0.000 0.247 234 V C 2.439 178.568 176.094 0.059 0.000 1.051 234 V CA 1.579 63.952 62.300 0.121 0.000 1.036 234 V CB -0.357 31.542 31.823 0.126 0.000 0.654 234 V HN 0.245 nan 8.190 nan 0.000 0.451 235 V N -0.135 119.806 119.914 0.044 0.000 2.332 235 V HA -0.243 3.874 4.120 -0.004 0.000 0.248 235 V C 2.604 178.708 176.094 0.017 0.000 1.055 235 V CA 1.971 64.280 62.300 0.016 0.000 1.038 235 V CB -0.632 31.197 31.823 0.011 0.000 0.651 235 V HN 0.569 nan 8.190 nan 0.000 0.450 236 E N -0.084 120.134 120.200 0.031 0.000 2.047 236 E HA -0.131 4.217 4.350 -0.004 0.000 0.191 236 E C 2.336 178.956 176.600 0.033 0.000 0.987 236 E CA 1.219 57.637 56.400 0.029 0.000 0.799 236 E CB -0.553 29.166 29.700 0.031 0.000 0.752 236 E HN 0.486 nan 8.360 nan 0.000 0.449 237 V N 1.277 121.216 119.914 0.042 0.000 2.261 237 V HA -0.210 3.908 4.120 -0.004 0.000 0.246 237 V C 2.634 178.751 176.094 0.037 0.000 1.047 237 V CA 1.407 63.736 62.300 0.048 0.000 1.015 237 V CB -0.601 31.265 31.823 0.071 0.000 0.642 237 V HN 0.044 nan 8.190 nan 0.000 0.446 238 V N 0.250 120.178 119.914 0.024 0.000 2.332 238 V HA -0.296 3.822 4.120 -0.004 0.000 0.248 238 V C 2.617 178.725 176.094 0.024 0.000 1.055 238 V CA 2.371 64.670 62.300 -0.002 0.000 1.038 238 V CB -0.909 30.897 31.823 -0.029 0.000 0.651 238 V HN 0.499 nan 8.190 nan 0.000 0.450 239 R N 0.102 120.614 120.500 0.020 0.000 2.094 239 R HA -0.220 4.117 4.340 -0.004 0.000 0.239 239 R C 2.293 178.652 176.300 0.098 0.000 1.137 239 R CA 2.100 58.230 56.100 0.051 0.000 0.943 239 R CB -0.298 30.018 30.300 0.027 0.000 0.850 239 R HN 0.544 nan 8.270 nan 0.000 0.433 240 E N 0.642 120.882 120.200 0.065 0.000 2.072 240 E HA -0.163 4.185 4.350 -0.004 0.000 0.191 240 E C 2.191 178.829 176.600 0.063 0.000 0.985 240 E CA 0.953 57.389 56.400 0.061 0.000 0.801 240 E CB -0.232 29.496 29.700 0.046 0.000 0.750 240 E HN 0.429 nan 8.360 nan 0.000 0.452 241 L N -0.128 121.126 121.223 0.052 0.000 2.141 241 L HA -0.161 4.177 4.340 -0.004 0.000 0.209 241 L C 2.538 179.426 176.870 0.031 0.000 1.094 241 L CA 0.865 55.717 54.840 0.019 0.000 0.763 241 L CB -0.450 41.566 42.059 -0.071 0.000 0.908 241 L HN 0.113 nan 8.230 nan 0.000 0.437 242 Y N 0.953 121.216 120.300 -0.061 0.000 2.224 242 Y HA -0.275 4.273 4.550 -0.004 0.000 0.289 242 Y C 2.478 178.372 175.900 -0.011 0.000 1.146 242 Y CA 1.190 59.266 58.100 -0.041 0.000 1.182 242 Y CB -0.218 38.224 38.460 -0.030 0.000 0.983 242 Y HN 0.113 nan 8.280 nan 0.000 0.524 243 A N 0.367 123.207 122.820 0.033 0.000 1.933 243 A HA -0.158 4.160 4.320 -0.004 0.000 0.218 243 A C 2.129 179.670 177.584 -0.073 0.000 1.175 243 A CA 1.597 53.613 52.037 -0.034 0.000 0.628 243 A CB -0.360 18.661 19.000 0.034 0.000 0.814 243 A HN 0.387 nan 8.150 nan 0.000 0.444 244 R N -1.121 119.357 120.500 -0.037 0.000 2.300 244 R HA 0.270 4.607 4.340 -0.004 0.000 0.199 244 R C 0.281 176.565 176.300 -0.027 0.000 0.920 244 R CA -0.031 56.060 56.100 -0.016 0.000 1.046 244 R CB -0.410 29.906 30.300 0.027 0.000 0.984 244 R HN 0.521 nan 8.270 nan 0.000 0.493 245 M N 2.176 121.734 119.600 -0.070 0.000 2.243 245 M HA 0.003 4.481 4.480 -0.004 0.000 0.341 245 M C 0.408 176.657 176.300 -0.084 0.000 1.130 245 M CA -0.138 55.130 55.300 -0.053 0.000 1.162 245 M CB 0.581 33.137 32.600 -0.073 0.000 1.497 245 M HN 0.046 nan 8.290 nan 0.000 0.456 246 N N 1.010 119.677 118.700 -0.055 0.000 2.445 246 N HA 0.096 4.834 4.740 -0.004 0.000 0.264 246 N C 0.183 175.646 175.510 -0.078 0.000 1.227 246 N CA -0.512 52.491 53.050 -0.078 0.000 0.963 246 N CB 0.560 38.990 38.487 -0.095 0.000 1.188 246 N HN 0.435 nan 8.380 nan 0.000 0.491 247 E N 0.464 120.620 120.200 -0.073 0.000 2.118 247 E HA -0.255 4.093 4.350 -0.004 0.000 0.195 247 E C 1.477 178.071 176.600 -0.010 0.000 0.992 247 E CA 1.529 57.900 56.400 -0.047 0.000 0.804 247 E CB -0.645 29.034 29.700 -0.036 0.000 0.741 247 E HN 0.737 nan 8.360 nan 0.000 0.458 248 Q N 0.455 120.225 119.800 -0.050 0.000 2.181 248 Q HA -0.160 4.178 4.340 -0.004 0.000 0.205 248 Q C 2.264 178.359 176.000 0.157 0.000 0.980 248 Q CA 1.434 57.235 55.803 -0.004 0.000 0.862 248 Q CB -0.122 28.476 28.738 -0.234 0.000 0.905 248 Q HN 0.420 nan 8.270 nan 0.000 0.429 249 Q N -0.041 119.821 119.800 0.103 0.000 2.020 249 Q HA -0.072 4.266 4.340 -0.004 0.000 0.198 249 Q C 2.133 178.252 176.000 0.197 0.000 0.974 249 Q CA 0.808 56.772 55.803 0.267 0.000 0.829 249 Q CB 0.015 28.863 28.738 0.183 0.000 0.894 249 Q HN 0.251 nan 8.270 nan 0.000 0.433 250 R N 0.482 121.024 120.500 0.071 0.000 2.096 250 R HA -0.139 4.199 4.340 -0.004 0.000 0.240 250 R C 2.341 178.742 176.300 0.168 0.000 1.139 250 R CA 1.401 57.543 56.100 0.070 0.000 0.952 250 R CB -0.225 29.995 30.300 -0.134 0.000 0.854 250 R HN 0.192 nan 8.270 nan 0.000 0.436 251 R N -0.023 120.557 120.500 0.133 0.000 2.096 251 R HA -0.171 4.167 4.340 -0.004 0.000 0.240 251 R C 2.317 178.710 176.300 0.156 0.000 1.139 251 R CA 1.691 57.874 56.100 0.137 0.000 0.952 251 R CB -0.439 29.935 30.300 0.122 0.000 0.854 251 R HN 0.249 nan 8.270 nan 0.000 0.436 252 A N 0.991 123.930 122.820 0.198 0.000 1.933 252 A HA -0.143 4.175 4.320 -0.004 0.000 0.218 252 A C 2.134 179.801 177.584 0.139 0.000 1.175 252 A CA 1.033 53.172 52.037 0.170 0.000 0.628 252 A CB -0.434 18.697 19.000 0.218 0.000 0.814 252 A HN 0.341 nan 8.150 nan 0.000 0.444 253 L N -0.342 120.982 121.223 0.168 0.000 2.072 253 L HA -0.094 4.244 4.340 -0.004 0.000 0.205 253 L C 2.303 179.241 176.870 0.115 0.000 1.079 253 L CA 1.306 56.234 54.840 0.145 0.000 0.752 253 L CB -0.134 42.040 42.059 0.192 0.000 0.906 253 L HN 0.185 nan 8.230 nan 0.000 0.436 254 V N 0.067 120.064 119.914 0.139 0.000 2.358 254 V HA -0.227 3.890 4.120 -0.004 0.000 0.246 254 V C 2.575 178.712 176.094 0.071 0.000 1.047 254 V CA 1.834 64.192 62.300 0.097 0.000 1.035 254 V CB -0.766 31.131 31.823 0.123 0.000 0.658 254 V HN 0.440 nan 8.190 nan 0.000 0.452 255 R N -1.191 119.357 120.500 0.081 0.000 2.237 255 R HA -0.119 4.219 4.340 -0.004 0.000 0.219 255 R C 2.194 178.533 176.300 0.064 0.000 1.080 255 R CA 1.379 57.519 56.100 0.066 0.000 0.995 255 R CB -0.592 29.749 30.300 0.068 0.000 0.875 255 R HN 0.500 nan 8.270 nan 0.000 0.462 256 C N 0.202 119.546 119.300 0.073 0.000 2.527 256 C HA 0.166 4.624 4.460 -0.004 0.000 0.280 256 C C 2.471 177.484 174.990 0.039 0.000 1.353 256 C CA -0.141 58.934 59.018 0.095 0.000 1.749 256 C CB -0.773 27.041 27.740 0.124 0.000 2.088 256 C HN 0.444 nan 8.230 nan 0.000 0.508 257 L N 2.077 123.296 121.223 -0.007 0.000 1.971 257 L HA -0.116 4.222 4.340 -0.004 0.000 0.215 257 L C -0.217 176.550 176.870 -0.171 0.000 1.072 257 L CA 2.199 56.987 54.840 -0.086 0.000 0.758 257 L CB -1.596 40.424 42.059 -0.065 0.000 0.889 257 L HN 0.276 nan 8.230 nan 0.000 0.433 258 P HA -0.161 nan 4.420 nan 0.000 0.220 258 P C 1.691 178.892 177.300 -0.164 0.000 1.148 258 P CA 1.592 64.590 63.100 -0.170 0.000 0.803 258 P CB -0.057 31.623 31.700 -0.032 0.000 0.782 259 I N -0.042 120.482 120.570 -0.077 0.000 2.286 259 I HA -0.160 4.008 4.170 -0.004 0.000 0.245 259 I C 2.632 178.642 176.117 -0.178 0.000 1.104 259 I CA 1.340 62.634 61.300 -0.009 0.000 1.397 259 I CB -1.051 37.039 38.000 0.149 0.000 1.072 259 I HN -0.106 nan 8.210 nan 0.000 0.417 260 A N 1.363 123.908 122.820 -0.458 0.000 1.902 260 A HA -0.127 4.191 4.320 -0.004 0.000 0.217 260 A C 2.322 179.620 177.584 -0.476 0.000 1.181 260 A CA 1.401 52.831 52.037 -1.012 0.000 0.623 260 A CB -0.845 17.547 19.000 -1.012 0.000 0.818 260 A HN 0.359 nan 8.150 nan 0.000 0.443 261 L N -1.092 119.848 121.223 -0.471 0.000 2.046 261 L HA -0.190 4.148 4.340 -0.004 0.000 0.208 261 L C 2.627 179.241 176.870 -0.426 0.000 1.077 261 L CA 1.720 56.185 54.840 -0.625 0.000 0.747 261 L CB -0.464 40.746 42.059 -1.416 0.000 0.896 261 L HN 0.355 nan 8.230 nan 0.000 0.432 262 E N 0.168 120.201 120.200 -0.279 0.000 2.077 262 E HA -0.210 4.138 4.350 -0.004 0.000 0.193 262 E C 2.198 178.831 176.600 0.055 0.000 0.989 262 E CA 1.375 57.800 56.400 0.042 0.000 0.800 262 E CB -0.171 29.569 29.700 0.066 0.000 0.746 262 E HN 0.407 nan 8.360 nan 0.000 0.452 263 A N -0.442 122.367 122.820 -0.019 0.000 1.908 263 A HA -0.172 4.146 4.320 -0.004 0.000 0.218 263 A C 1.892 179.410 177.584 -0.109 0.000 1.181 263 A CA 1.406 53.419 52.037 -0.040 0.000 0.627 263 A CB -0.804 18.160 19.000 -0.059 0.000 0.818 263 A HN 0.345 nan 8.150 nan 0.000 0.445 264 F N -0.760 119.157 119.950 -0.055 0.000 2.780 264 F HA 0.222 4.747 4.527 -0.004 0.000 0.299 264 F C 2.315 178.240 175.800 0.208 0.000 1.146 264 F CA 0.615 58.629 58.000 0.024 0.000 1.428 264 F CB 0.120 39.072 39.000 -0.080 0.000 1.115 264 F HN 0.270 nan 8.300 nan 0.000 0.583 265 A N -0.378 122.686 122.820 0.406 0.000 2.115 265 A HA 0.064 4.381 4.320 -0.004 0.000 0.211 265 A C 0.772 178.493 177.584 0.229 0.000 1.169 265 A CA -0.233 52.071 52.037 0.446 0.000 0.787 265 A CB -0.499 18.751 19.000 0.416 0.000 0.858 265 A HN 0.368 nan 8.150 nan 0.000 0.474 266 E N 0.829 121.114 120.200 0.143 0.000 2.290 266 E HA 0.325 4.672 4.350 -0.004 0.000 0.277 266 E C -0.365 176.277 176.600 0.071 0.000 1.035 266 E CA -0.628 55.825 56.400 0.088 0.000 0.873 266 E CB 0.469 30.204 29.700 0.058 0.000 1.029 266 E HN 0.246 nan 8.360 nan 0.000 0.419 267 Q N 2.456 122.299 119.800 0.070 0.000 2.261 267 Q HA 0.154 4.492 4.340 -0.004 0.000 0.252 267 Q C -1.441 174.584 176.000 0.042 0.000 0.915 267 Q CA -0.221 55.620 55.803 0.062 0.000 0.915 267 Q CB 1.442 30.223 28.738 0.071 0.000 1.204 267 Q HN 0.543 nan 8.270 nan 0.000 0.421 268 D N 3.674 124.095 120.400 0.035 0.000 2.440 268 D HA 0.213 4.850 4.640 -0.004 0.000 0.239 268 D C -0.089 176.228 176.300 0.028 0.000 1.084 268 D CA -0.241 53.774 54.000 0.024 0.000 0.843 268 D CB 0.849 41.657 40.800 0.013 0.000 1.097 268 D HN 0.751 nan 8.370 nan 0.000 0.531 269 L N 2.102 123.341 121.223 0.026 0.000 2.591 269 L HA 0.029 4.367 4.340 -0.004 0.000 0.228 269 L C 1.998 178.875 176.870 0.012 0.000 1.133 269 L CA 0.061 54.917 54.840 0.027 0.000 0.880 269 L CB 0.005 42.079 42.059 0.025 0.000 1.033 269 L HN 0.273 nan 8.230 nan 0.000 0.450 270 S N 0.727 116.431 115.700 0.006 0.000 2.400 270 S HA -0.190 4.278 4.470 -0.004 0.000 0.232 270 S C 2.172 176.768 174.600 -0.007 0.000 1.025 270 S CA 1.411 59.608 58.200 -0.005 0.000 0.993 270 S CB -0.090 63.107 63.200 -0.004 0.000 0.808 270 S HN 0.550 nan 8.310 nan 0.000 0.478 271 A N 0.835 123.656 122.820 0.002 0.000 2.067 271 A HA 0.122 4.440 4.320 -0.004 0.000 0.217 271 A C 1.832 179.422 177.584 0.009 0.000 1.156 271 A CA 0.638 52.676 52.037 0.001 0.000 0.683 271 A CB -0.264 18.738 19.000 0.003 0.000 0.808 271 A HN 0.343 nan 8.150 nan 0.000 0.455 272 L N -1.009 120.227 121.223 0.023 0.000 2.072 272 L HA -0.056 4.281 4.340 -0.004 0.000 0.205 272 L C 2.368 179.203 176.870 -0.059 0.000 1.079 272 L CA 1.313 56.175 54.840 0.037 0.000 0.752 272 L CB -1.510 40.606 42.059 0.096 0.000 0.906 272 L HN 0.443 nan 8.230 nan 0.000 0.436 273 L N -0.567 120.617 121.223 -0.065 0.000 2.187 273 L HA -0.172 4.165 4.340 -0.004 0.000 0.213 273 L C 2.323 179.151 176.870 -0.070 0.000 1.100 273 L CA 1.460 56.246 54.840 -0.090 0.000 0.765 273 L CB -0.395 41.627 42.059 -0.063 0.000 0.904 273 L HN 0.131 nan 8.230 nan 0.000 0.437 274 L N -1.300 119.897 121.223 -0.044 0.000 2.095 274 L HA -0.091 4.247 4.340 -0.004 0.000 0.204 274 L C 2.506 179.361 176.870 -0.025 0.000 1.080 274 L CA 0.716 55.537 54.840 -0.031 0.000 0.759 274 L CB -0.406 41.641 42.059 -0.020 0.000 0.914 274 L HN 0.229 nan 8.230 nan 0.000 0.439 275 E N 0.252 120.441 120.200 -0.019 0.000 2.110 275 E HA -0.191 4.156 4.350 -0.004 0.000 0.193 275 E C 2.261 178.858 176.600 -0.005 0.000 0.988 275 E CA 1.141 57.544 56.400 0.005 0.000 0.804 275 E CB -0.252 29.470 29.700 0.037 0.000 0.745 275 E HN 0.471 nan 8.360 nan 0.000 0.458 276 L N 0.426 121.603 121.223 -0.077 0.000 2.072 276 L HA -0.092 4.246 4.340 -0.004 0.000 0.205 276 L C 2.022 178.856 176.870 -0.061 0.000 1.079 276 L CA 0.975 55.748 54.840 -0.111 0.000 0.752 276 L CB -0.344 41.553 42.059 -0.271 0.000 0.906 276 L HN 0.080 nan 8.230 nan 0.000 0.436 277 N N -0.676 117.989 118.700 -0.059 0.000 2.494 277 N HA -0.038 4.700 4.740 -0.004 0.000 0.182 277 N C 1.668 177.169 175.510 -0.015 0.000 1.076 277 N CA 0.543 53.570 53.050 -0.037 0.000 0.908 277 N CB 0.158 38.622 38.487 -0.039 0.000 0.967 277 N HN 0.303 nan 8.380 nan 0.000 0.449 278 A N 0.534 123.350 122.820 -0.005 0.000 1.924 278 A HA 0.269 4.586 4.320 -0.004 0.000 0.211 278 A C 2.072 179.671 177.584 0.026 0.000 1.198 278 A CA 0.750 52.793 52.037 0.010 0.000 0.657 278 A CB -0.290 18.718 19.000 0.013 0.000 0.852 278 A HN 0.251 nan 8.150 nan 0.000 0.454 279 A N -1.374 121.466 122.820 0.034 0.000 2.206 279 A HA 0.391 4.709 4.320 -0.004 0.000 0.211 279 A C 1.706 179.310 177.584 0.035 0.000 1.158 279 A CA 1.296 53.364 52.037 0.051 0.000 0.761 279 A CB -0.914 18.132 19.000 0.076 0.000 0.801 279 A HN 1.879 nan 8.150 nan 0.000 0.473 280 G N -0.873 107.938 108.800 0.018 0.000 2.132 280 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.228 280 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.228 280 G C 0.017 174.914 174.900 -0.005 0.000 1.000 280 G CA 0.057 45.163 45.100 0.011 0.000 0.693 280 G HN 0.448 nan 8.290 nan 0.000 0.515 281 I N 1.396 121.960 120.570 -0.010 0.000 2.436 281 I HA 0.203 4.370 4.170 -0.004 0.000 0.289 281 I C 1.250 177.349 176.117 -0.029 0.000 1.083 281 I CA -0.369 60.921 61.300 -0.016 0.000 1.372 281 I CB 0.484 38.491 38.000 0.013 0.000 1.408 281 I HN 0.082 nan 8.210 nan 0.000 0.516 282 R N 4.156 124.643 120.500 -0.022 0.000 2.543 282 R HA 0.264 4.601 4.340 -0.004 0.000 0.277 282 R C 0.979 177.262 176.300 -0.029 0.000 1.074 282 R CA 0.434 56.522 56.100 -0.021 0.000 1.076 282 R CB 0.573 30.868 30.300 -0.009 0.000 0.993 282 R HN 0.987 nan 8.270 nan 0.000 0.459 283 G N 1.386 110.165 108.800 -0.035 0.000 2.198 283 G HA2 -0.330 3.627 3.960 -0.004 0.000 0.257 283 G HA3 -0.330 3.627 3.960 -0.004 0.000 0.257 283 G C 0.845 175.685 174.900 -0.101 0.000 1.042 283 G CA 0.265 45.337 45.100 -0.047 0.000 0.791 283 G HN 0.760 nan 8.290 nan 0.000 0.502 284 A N -0.416 122.339 122.820 -0.108 0.000 1.940 284 A HA 0.054 4.371 4.320 -0.004 0.000 0.219 284 A C 2.115 179.607 177.584 -0.153 0.000 1.176 284 A CA 2.308 54.248 52.037 -0.161 0.000 0.631 284 A CB -0.266 18.654 19.000 -0.133 0.000 0.814 284 A HN 0.612 nan 8.150 nan 0.000 0.446 285 E N 0.213 120.354 120.200 -0.098 0.000 2.051 285 E HA -0.164 4.184 4.350 -0.004 0.000 0.192 285 E C 1.937 178.496 176.600 -0.070 0.000 0.991 285 E CA 1.584 57.941 56.400 -0.072 0.000 0.799 285 E CB -0.304 29.370 29.700 -0.044 0.000 0.748 285 E HN 0.764 nan 8.360 nan 0.000 0.449 286 E N 0.249 120.409 120.200 -0.066 0.000 2.077 286 E HA -0.164 4.184 4.350 -0.004 0.000 0.193 286 E C 2.157 178.703 176.600 -0.090 0.000 0.989 286 E CA 0.901 57.277 56.400 -0.040 0.000 0.800 286 E CB -0.193 29.506 29.700 -0.001 0.000 0.746 286 E HN 0.244 nan 8.360 nan 0.000 0.452 287 I N 0.686 121.100 120.570 -0.260 0.000 2.091 287 I HA -0.305 3.862 4.170 -0.004 0.000 0.239 287 I C 2.383 178.382 176.117 -0.197 0.000 1.061 287 I CA 1.100 62.119 61.300 -0.468 0.000 1.317 287 I CB -0.329 37.319 38.000 -0.588 0.000 1.031 287 I HN 0.008 nan 8.210 nan 0.000 0.401 288 V N 0.986 120.804 119.914 -0.159 0.000 2.407 288 V HA -0.202 3.915 4.120 -0.004 0.000 0.248 288 V C 2.550 178.631 176.094 -0.022 0.000 1.055 288 V CA 2.043 64.297 62.300 -0.075 0.000 1.049 288 V CB -1.433 30.342 31.823 -0.079 0.000 0.662 288 V HN 0.607 nan 8.190 nan 0.000 0.455 289 G N -0.186 108.601 108.800 -0.022 0.000 2.446 289 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.217 289 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.217 289 G C 1.243 176.165 174.900 0.036 0.000 1.168 289 G CA 1.018 46.123 45.100 0.008 0.000 0.771 289 G HN 0.488 nan 8.290 nan 0.000 0.551 290 D N 0.229 120.666 120.400 0.062 0.000 2.218 290 D HA 0.002 4.640 4.640 -0.004 0.000 0.204 290 D C 1.655 178.017 176.300 0.103 0.000 0.976 290 D CA 0.230 54.298 54.000 0.113 0.000 0.853 290 D CB 0.001 40.945 40.800 0.240 0.000 0.939 290 D HN 0.251 nan 8.370 nan 0.000 0.481 300 L N 1.330 122.655 121.223 0.169 0.000 2.786 300 L HA 0.071 4.409 4.340 -0.004 0.000 0.250 300 L C 1.183 178.181 176.870 0.214 0.000 1.151 300 L CA 0.328 55.266 54.840 0.164 0.000 0.910 300 L CB -0.219 41.899 42.059 0.099 0.000 1.082 300 L HN 0.129 nan 8.230 nan 0.000 0.433 301 V N 1.491 121.559 119.914 0.258 0.000 2.637 301 V HA 0.083 4.200 4.120 -0.004 0.000 0.296 301 V C 0.988 177.301 176.094 0.365 0.000 1.046 301 V CA -0.398 62.082 62.300 0.300 0.000 1.066 301 V CB 0.736 32.724 31.823 0.274 0.000 0.968 301 V HN 0.387 nan 8.190 nan 0.000 0.483 302 R N 3.807 124.485 120.500 0.296 0.000 2.784 302 R HA 0.094 4.431 4.340 -0.004 0.000 0.266 302 R C -0.321 176.056 176.300 0.128 0.000 1.044 302 R CA -0.312 55.861 56.100 0.123 0.000 1.151 302 R CB 0.194 30.299 30.300 -0.325 0.000 1.037 302 R HN 0.744 nan 8.270 nan 0.000 0.478 303 D N 1.312 121.791 120.400 0.131 0.000 2.352 303 D HA 0.026 4.664 4.640 -0.004 0.000 0.245 303 D C -0.344 175.936 176.300 -0.033 0.000 1.224 303 D CA -0.159 53.842 54.000 0.002 0.000 0.879 303 D CB 0.158 40.921 40.800 -0.061 0.000 1.057 303 D HN 0.346 nan 8.370 nan 0.000 0.491 304 F N 1.912 121.937 119.950 0.125 0.000 2.731 304 F HA 0.073 4.598 4.527 -0.004 0.000 0.304 304 F C 2.289 178.151 175.800 0.102 0.000 1.133 304 F CA -0.167 57.953 58.000 0.201 0.000 1.380 304 F CB 0.076 39.345 39.000 0.449 0.000 1.079 304 F HN 0.296 nan 8.300 nan 0.000 0.550 305 S N 0.247 116.025 115.700 0.129 0.000 2.359 305 S HA -0.180 4.288 4.470 -0.004 0.000 0.224 305 S C 2.563 177.155 174.600 -0.013 0.000 1.035 305 S CA 1.489 59.699 58.200 0.017 0.000 1.018 305 S CB -0.800 62.390 63.200 -0.016 0.000 0.876 305 S HN 0.554 nan 8.310 nan 0.000 0.448 306 G N 1.123 109.929 108.800 0.011 0.000 2.422 306 G HA2 -0.030 3.928 3.960 -0.004 0.000 0.218 306 G HA3 -0.030 3.928 3.960 -0.004 0.000 0.218 306 G C 1.532 176.431 174.900 -0.002 0.000 1.146 306 G CA 0.877 45.978 45.100 0.001 0.000 0.769 306 G HN 0.577 nan 8.290 nan 0.000 0.547 307 A N 0.488 123.337 122.820 0.049 0.000 1.930 307 A HA 0.046 4.363 4.320 -0.004 0.000 0.217 307 A C 2.304 179.913 177.584 0.042 0.000 1.175 307 A CA 1.668 53.769 52.037 0.105 0.000 0.627 307 A CB -0.428 18.741 19.000 0.281 0.000 0.815 307 A HN 0.335 nan 8.150 nan 0.000 0.443 308 R N 0.027 120.413 120.500 -0.189 0.000 2.091 308 R HA -0.166 4.172 4.340 -0.004 0.000 0.238 308 R C 2.042 178.168 176.300 -0.290 0.000 1.136 308 R CA 1.944 57.662 56.100 -0.637 0.000 0.959 308 R CB -0.241 29.572 30.300 -0.811 0.000 0.856 308 R HN 0.529 nan 8.270 nan 0.000 0.437 309 K N 0.141 120.442 120.400 -0.166 0.000 2.057 309 K HA -0.171 4.146 4.320 -0.004 0.000 0.207 309 K C 2.146 178.700 176.600 -0.077 0.000 1.049 309 K CA 1.837 58.063 56.287 -0.101 0.000 0.931 309 K CB -0.190 32.273 32.500 -0.062 0.000 0.714 309 K HN 0.212 nan 8.250 nan 0.000 0.440 310 M N 0.770 120.334 119.600 -0.061 0.000 2.080 310 M HA -0.209 4.269 4.480 -0.004 0.000 0.260 310 M C 1.921 178.174 176.300 -0.080 0.000 1.068 310 M CA 1.570 56.835 55.300 -0.057 0.000 1.109 310 M CB -0.046 32.528 32.600 -0.043 0.000 1.342 310 M HN -0.039 nan 8.290 nan 0.000 0.405 311 V N 1.667 121.546 119.914 -0.059 0.000 2.287 311 V HA -0.309 3.808 4.120 -0.004 0.000 0.248 311 V C 2.403 178.454 176.094 -0.073 0.000 1.053 311 V CA 2.502 64.775 62.300 -0.045 0.000 1.027 311 V CB -1.120 30.736 31.823 0.056 0.000 0.646 311 V HN 0.712 nan 8.190 nan 0.000 0.447 312 E N -0.990 119.163 120.200 -0.079 0.000 2.107 312 E HA -0.243 4.105 4.350 -0.004 0.000 0.191 312 E C 2.067 178.633 176.600 -0.057 0.000 0.982 312 E CA 0.901 57.263 56.400 -0.064 0.000 0.809 312 E CB -0.395 29.264 29.700 -0.068 0.000 0.756 312 E HN 0.461 nan 8.360 nan 0.000 0.459 313 Q N 0.646 120.408 119.800 -0.062 0.000 2.234 313 Q HA -0.030 4.307 4.340 -0.004 0.000 0.206 313 Q C 2.190 178.148 176.000 -0.069 0.000 0.980 313 Q CA 0.981 56.755 55.803 -0.049 0.000 0.869 313 Q CB -0.038 28.675 28.738 -0.042 0.000 0.912 313 Q HN 0.476 nan 8.270 nan 0.000 0.436 314 L N -1.228 119.908 121.223 -0.144 0.000 2.592 314 L HA 0.165 4.502 4.340 -0.004 0.000 0.227 314 L C 1.062 177.837 176.870 -0.157 0.000 1.127 314 L CA 0.388 55.055 54.840 -0.288 0.000 0.884 314 L CB -0.211 41.488 42.059 -0.600 0.000 1.065 314 L HN 0.244 nan 8.230 nan 0.000 0.457 315 G N 1.241 110.001 108.800 -0.067 0.000 2.221 315 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.265 315 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.265 315 G C 0.389 175.284 174.900 -0.008 0.000 1.041 315 G CA 0.142 45.235 45.100 -0.011 0.000 0.807 315 G HN 0.371 nan 8.290 nan 0.000 0.502 316 L N -0.135 121.063 121.223 -0.041 0.000 2.984 316 L HA 0.253 4.591 4.340 -0.004 0.000 0.246 316 L C 1.504 178.389 176.870 0.024 0.000 1.268 316 L CA 0.013 54.847 54.840 -0.011 0.000 1.054 316 L CB 0.247 42.274 42.059 -0.053 0.000 1.393 316 L HN 0.135 nan 8.230 nan 0.000 0.532 317 D N 0.571 120.983 120.400 0.020 0.000 2.097 317 D HA -0.205 4.433 4.640 -0.004 0.000 0.195 317 D C 1.939 178.272 176.300 0.055 0.000 0.989 317 D CA 1.682 55.702 54.000 0.034 0.000 0.827 317 D CB -0.013 40.793 40.800 0.010 0.000 0.966 317 D HN 0.498 nan 8.370 nan 0.000 0.456 318 D N 0.019 120.444 120.400 0.043 0.000 2.305 318 D HA 0.368 5.005 4.640 -0.004 0.000 0.206 318 D C 2.022 178.351 176.300 0.048 0.000 0.974 318 D CA 0.909 54.934 54.000 0.042 0.000 0.871 318 D CB -0.468 40.352 40.800 0.032 0.000 0.947 318 D HN 0.301 nan 8.370 nan 0.000 0.516 319 A N -0.218 122.633 122.820 0.051 0.000 1.930 319 A HA 0.344 4.662 4.320 -0.004 0.000 0.215 319 A C 1.679 179.297 177.584 0.057 0.000 1.176 319 A CA 0.804 52.873 52.037 0.052 0.000 0.632 319 A CB -0.269 18.764 19.000 0.054 0.000 0.819 319 A HN 0.657 nan 8.150 nan 0.000 0.445 320 V N 2.030 121.988 119.914 0.073 0.000 2.415 320 V HA 0.177 4.294 4.120 -0.004 0.000 0.267 320 V C -0.661 175.483 176.094 0.084 0.000 1.042 320 V CA -0.388 61.961 62.300 0.083 0.000 1.000 320 V CB 0.473 32.368 31.823 0.119 0.000 1.015 320 V HN 0.413 nan 8.190 nan 0.000 0.478 321 D N 6.974 127.410 120.400 0.060 0.000 2.508 321 D HA 0.213 4.851 4.640 -0.004 0.000 0.224 321 D C -0.961 175.383 176.300 0.073 0.000 1.171 321 D CA 0.175 54.201 54.000 0.044 0.000 1.006 321 D CB -0.285 40.531 40.800 0.027 0.000 1.073 321 D HN 0.411 nan 8.370 nan 0.000 0.513 322 F N 1.774 121.615 119.950 -0.182 0.000 2.604 322 F HA 0.241 4.766 4.527 -0.003 0.000 0.316 322 F C -1.287 174.274 175.800 -0.399 0.000 1.136 322 F CA -1.234 56.557 58.000 -0.349 0.000 0.989 322 F CB 1.720 40.397 39.000 -0.539 0.000 1.258 322 F HN -0.063 nan 8.300 nan 0.000 0.451 323 D N 5.472 125.233 120.400 -1.065 0.000 2.441 323 D HA 0.269 4.906 4.640 -0.004 0.000 0.221 323 D C -0.764 174.916 176.300 -1.033 0.000 1.156 323 D CA -0.037 53.507 54.000 -0.759 0.000 0.896 323 D CB 0.184 40.694 40.800 -0.483 0.000 1.028 323 D HN 0.247 nan 8.370 nan 0.000 0.509 324 F N 4.093 123.715 119.950 -0.546 0.000 2.571 324 F HA 0.208 4.733 4.527 -0.004 0.000 0.384 324 F C -1.293 174.340 175.800 -0.279 0.000 1.058 324 F CA -1.432 56.352 58.000 -0.360 0.000 1.200 324 F CB 0.030 38.990 39.000 -0.067 0.000 1.077 324 F HN 0.316 nan 8.300 nan 0.000 0.558 325 P HA 0.224 nan 4.420 nan 0.000 0.272 325 P C -0.236 177.094 177.300 0.049 0.000 1.230 325 P CA -0.276 62.807 63.100 -0.028 0.000 0.788 325 P CB 0.330 32.048 31.700 0.030 0.000 0.949 326 E N 0.500 120.706 120.200 0.009 0.000 2.437 326 E HA 0.371 4.718 4.350 -0.004 0.000 0.263 326 E C 0.721 177.307 176.600 -0.023 0.000 1.030 326 E CA -0.127 56.268 56.400 -0.008 0.000 0.934 326 E CB -0.512 29.171 29.700 -0.027 0.000 0.943 326 E HN 0.685 nan 8.360 nan 0.000 0.444 327 R N 3.019 123.486 120.500 -0.055 0.000 2.504 327 R HA 0.354 4.691 4.340 -0.004 0.000 0.291 327 R C -1.932 174.229 176.300 -0.232 0.000 0.974 327 R CA -0.252 55.771 56.100 -0.129 0.000 1.077 327 R CB -1.163 29.062 30.300 -0.125 0.000 0.926 327 R HN 0.691 nan 8.270 nan 0.000 0.407 328 P HA 0.150 nan 4.420 nan 0.000 0.272 328 P C -0.147 176.750 177.300 -0.672 0.000 1.223 328 P CA -0.471 62.241 63.100 -0.645 0.000 0.784 328 P CB 0.843 31.790 31.700 -1.256 0.000 0.923 329 D N 1.472 121.616 120.400 -0.426 0.000 2.133 329 D HA -0.117 4.521 4.640 -0.004 0.000 0.195 329 D C 0.463 176.675 176.300 -0.146 0.000 0.997 329 D CA 1.167 55.047 54.000 -0.199 0.000 0.840 329 D CB -0.072 40.703 40.800 -0.041 0.000 0.947 329 D HN 0.431 nan 8.370 nan 0.000 0.452 330 W N 0.000 121.302 121.300 0.004 0.000 2.388 330 W HA 0.000 4.657 4.660 -0.004 0.000 0.303 330 W CA 0.000 57.344 57.345 -0.002 0.000 1.226 330 W CB 0.000 29.454 29.460 -0.009 0.000 1.126 330 W HN 0.000 nan 8.180 nan 0.000 0.535