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 1ztt_1_A DATA FIRST_RESID 24 DATA SEQUENCE TWLSDFPQAW AETGGMGLAV RQAPLIIPLK ATSTPVSIKQ YPMSQEARLG DATA SEQUENCE IKPHIQRLLD QGILVPCQSP WNTPLLPVKK PGTNDYRPVQ DLREVNKRVE DATA SEQUENCE DIHPTVPNPY NLLSGLPPSH QWYTVLDLKD AFFCLRLHPT SQPLFAFEWR DATA SEQUENCE DPEMGISGQL TWTRLPQGFK NSPTLFDEAL HRDLADFRIQ HPDLILLQYV DATA SEQUENCE DDLLLAATSE LDCQQGTRAL LQTLGNLGYR ASAKKAQICQ KQVKYLGYLL DATA SEQUENCE KEGQR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.705 174.700 0.008 0.000 1.109 24 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 24 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 25 W N 1.523 122.927 121.300 0.174 0.000 2.392 25 W HA 0.095 4.755 4.660 0.001 0.000 0.279 25 W C 2.087 178.904 176.519 0.497 0.000 1.225 25 W CA 0.388 57.967 57.345 0.390 0.000 1.233 25 W CB -0.153 29.541 29.460 0.391 0.000 1.122 25 W HN 0.629 nan 8.180 nan 0.000 0.561 26 L N 0.846 122.283 121.223 0.356 0.000 1.988 26 L HA -0.192 4.148 4.340 0.001 0.000 0.207 26 L C 2.625 179.663 176.870 0.279 0.000 1.071 26 L CA 2.661 57.594 54.840 0.154 0.000 0.744 26 L CB -1.297 40.722 42.059 -0.067 0.000 0.893 26 L HN -0.019 nan 8.230 nan 0.000 0.433 27 S N -2.062 113.719 115.700 0.136 0.000 2.453 27 S HA -0.102 4.369 4.470 0.001 0.000 0.231 27 S C 1.562 176.160 174.600 -0.004 0.000 1.005 27 S CA 0.869 59.111 58.200 0.070 0.000 0.949 27 S CB -0.604 62.603 63.200 0.012 0.000 0.774 27 S HN 0.470 nan 8.310 nan 0.000 0.510 28 D N 0.717 121.065 120.400 -0.086 0.000 2.277 28 D HA 0.142 4.782 4.640 0.001 0.000 0.208 28 D C -0.447 175.393 176.300 -0.766 0.000 0.962 28 D CA 0.685 54.392 54.000 -0.488 0.000 0.865 28 D CB -0.075 40.268 40.800 -0.762 0.000 0.939 28 D HN 0.515 nan 8.370 nan 0.000 0.510 29 F N -0.872 119.216 119.950 0.229 0.000 2.584 29 F HA 0.308 4.835 4.527 0.001 0.000 0.328 29 F C -1.843 174.056 175.800 0.164 0.000 1.407 29 F CA -1.985 56.093 58.000 0.130 0.000 1.145 29 F CB 1.676 40.690 39.000 0.023 0.000 1.440 29 F HN -0.200 nan 8.300 nan 0.000 0.580 30 P HA -0.239 nan 4.420 nan 0.000 0.216 30 P C 1.782 179.199 177.300 0.195 0.000 1.153 30 P CA 1.486 64.730 63.100 0.240 0.000 0.858 30 P CB 0.285 32.066 31.700 0.135 0.000 0.789 31 Q N -0.830 119.048 119.800 0.131 0.000 2.172 31 Q HA -0.083 4.257 4.340 0.001 0.000 0.200 31 Q C 1.961 177.980 176.000 0.032 0.000 0.964 31 Q CA 1.316 57.168 55.803 0.082 0.000 0.855 31 Q CB -0.467 28.311 28.738 0.066 0.000 0.918 31 Q HN 0.106 nan 8.270 nan 0.000 0.444 32 A N -0.160 122.624 122.820 -0.060 0.000 2.014 32 A HA -0.069 4.251 4.320 0.001 0.000 0.218 32 A C -0.017 177.376 177.584 -0.318 0.000 1.163 32 A CA 0.257 52.124 52.037 -0.284 0.000 0.652 32 A CB -0.327 18.339 19.000 -0.557 0.000 0.808 32 A HN 0.413 nan 8.150 nan 0.000 0.449 33 W N -1.480 119.892 121.300 0.120 0.000 2.365 33 W HA 0.543 5.203 4.660 0.001 0.000 0.316 33 W C 1.268 177.833 176.519 0.076 0.000 1.164 33 W CA -0.464 56.937 57.345 0.094 0.000 1.204 33 W CB 1.227 30.752 29.460 0.108 0.000 1.213 33 W HN 0.170 nan 8.180 nan 0.000 0.539 34 A N 1.908 124.923 122.820 0.326 0.000 1.972 34 A HA -0.207 4.114 4.320 0.001 0.000 0.219 34 A C 1.704 179.394 177.584 0.175 0.000 1.169 34 A CA 1.609 53.765 52.037 0.198 0.000 0.635 34 A CB -0.322 18.771 19.000 0.155 0.000 0.810 34 A HN 0.749 nan 8.150 nan 0.000 0.446 35 E N -0.638 119.678 120.200 0.194 0.000 2.204 35 E HA -0.098 4.252 4.350 0.001 0.000 0.195 35 E C 1.793 178.470 176.600 0.129 0.000 0.990 35 E CA 1.743 58.220 56.400 0.127 0.000 0.821 35 E CB -0.112 29.635 29.700 0.078 0.000 0.750 35 E HN 0.825 nan 8.360 nan 0.000 0.477 36 T N -5.616 109.049 114.554 0.184 0.000 3.016 36 T HA 0.220 4.570 4.350 0.001 0.000 0.271 36 T C 1.566 176.352 174.700 0.143 0.000 0.968 36 T CA 0.102 62.295 62.100 0.156 0.000 0.891 36 T CB 0.665 69.641 68.868 0.179 0.000 1.149 36 T HN 0.107 nan 8.240 nan 0.000 0.524 37 G N 0.831 109.723 108.800 0.153 0.000 3.088 37 G HA2 0.529 4.490 3.960 0.001 0.000 0.217 37 G HA3 0.529 4.490 3.960 0.001 0.000 0.217 37 G C 0.910 175.861 174.900 0.084 0.000 1.159 37 G CA 0.034 45.202 45.100 0.112 0.000 0.760 37 G HN 1.026 nan 8.290 nan 0.000 0.550 38 G N -0.212 108.640 108.800 0.086 0.000 2.829 38 G HA2 0.008 3.968 3.960 0.001 0.000 0.628 38 G HA3 0.008 3.968 3.960 0.001 0.000 0.628 38 G C -0.042 174.902 174.900 0.073 0.000 1.412 38 G CA -0.149 44.992 45.100 0.069 0.000 0.864 38 G HN 0.780 nan 8.290 nan 0.000 0.544 39 M N 1.381 121.022 119.600 0.068 0.000 2.248 39 M HA 0.530 5.010 4.480 0.001 0.000 0.345 39 M C 1.217 177.557 176.300 0.067 0.000 1.243 39 M CA 0.912 56.260 55.300 0.080 0.000 1.090 39 M CB 0.202 32.849 32.600 0.078 0.000 1.683 39 M HN 1.617 nan 8.290 nan 0.000 0.450 40 G N 4.444 113.291 108.800 0.078 0.000 2.616 40 G HA2 0.553 4.513 3.960 0.001 0.000 0.268 40 G HA3 0.553 4.513 3.960 0.001 0.000 0.268 40 G C -1.472 173.442 174.900 0.023 0.000 1.213 40 G CA -0.732 44.392 45.100 0.041 0.000 0.926 40 G HN 0.961 nan 8.290 nan 0.000 0.523 41 L N -0.490 120.702 121.223 -0.051 0.000 2.905 41 L HA 0.499 4.839 4.340 0.001 0.000 0.260 41 L C -0.116 176.654 176.870 -0.167 0.000 0.933 41 L CA -0.872 53.936 54.840 -0.054 0.000 1.034 41 L CB 1.206 43.252 42.059 -0.022 0.000 1.550 41 L HN 0.732 nan 8.230 nan 0.000 0.480 42 A N 4.139 126.829 122.820 -0.216 0.000 2.797 42 A HA 0.362 4.683 4.320 0.001 0.000 0.296 42 A C 1.237 178.739 177.584 -0.137 0.000 1.580 42 A CA 0.219 52.055 52.037 -0.335 0.000 1.277 42 A CB -0.093 18.738 19.000 -0.282 0.000 1.101 42 A HN 1.025 nan 8.150 nan 0.000 0.562 43 V N 0.855 120.698 119.914 -0.118 0.000 2.688 43 V HA -0.184 3.936 4.120 0.001 0.000 0.256 43 V C 1.793 177.874 176.094 -0.022 0.000 1.084 43 V CA 1.669 63.939 62.300 -0.050 0.000 1.103 43 V CB -0.780 31.020 31.823 -0.039 0.000 0.688 43 V HN 0.753 nan 8.190 nan 0.000 0.480 44 R N -0.212 120.276 120.500 -0.020 0.000 2.276 44 R HA 0.240 4.580 4.340 0.001 0.000 0.196 44 R C 0.464 176.776 176.300 0.021 0.000 0.961 44 R CA 0.110 56.216 56.100 0.010 0.000 1.024 44 R CB -0.195 30.121 30.300 0.026 0.000 0.940 44 R HN 0.549 nan 8.270 nan 0.000 0.480 45 Q N 0.695 120.506 119.800 0.018 0.000 2.278 45 Q HA 0.403 4.744 4.340 0.001 0.000 0.257 45 Q C -0.458 175.566 176.000 0.039 0.000 0.928 45 Q CA -0.375 55.448 55.803 0.033 0.000 0.932 45 Q CB 1.862 30.626 28.738 0.043 0.000 1.221 45 Q HN 0.073 nan 8.270 nan 0.000 0.434 46 A N 4.922 127.769 122.820 0.045 0.000 2.462 46 A HA 0.392 4.713 4.320 0.001 0.000 0.243 46 A C -1.981 175.650 177.584 0.078 0.000 1.076 46 A CA -0.938 51.133 52.037 0.058 0.000 0.773 46 A CB -0.425 18.607 19.000 0.053 0.000 1.010 46 A HN 0.438 nan 8.150 nan 0.000 0.493 47 P HA 0.121 nan 4.420 nan 0.000 0.262 47 P C -0.701 176.687 177.300 0.146 0.000 1.182 47 P CA 0.354 63.530 63.100 0.128 0.000 0.761 47 P CB 0.247 32.034 31.700 0.145 0.000 0.795 48 L N 4.207 125.507 121.223 0.128 0.000 2.367 48 L HA 0.254 4.594 4.340 0.001 0.000 0.275 48 L C 0.603 177.549 176.870 0.126 0.000 1.129 48 L CA -0.045 54.862 54.840 0.112 0.000 0.839 48 L CB 0.020 42.144 42.059 0.108 0.000 1.133 48 L HN 0.265 nan 8.230 nan 0.000 0.453 49 I N 4.382 124.993 120.570 0.069 0.000 2.336 49 I HA 0.257 4.427 4.170 0.001 0.000 0.292 49 I C -0.271 175.877 176.117 0.052 0.000 0.991 49 I CA -0.532 60.787 61.300 0.032 0.000 1.227 49 I CB 1.752 39.707 38.000 -0.075 0.000 1.366 49 I HN 0.364 nan 8.210 nan 0.000 0.466 50 I N 8.045 128.645 120.570 0.050 0.000 2.307 50 I HA 0.317 4.487 4.170 0.001 0.000 0.287 50 I C -2.164 173.968 176.117 0.025 0.000 1.054 50 I CA -2.398 58.942 61.300 0.066 0.000 1.218 50 I CB 0.155 38.171 38.000 0.027 0.000 1.398 50 I HN 0.206 nan 8.210 nan 0.000 0.475 51 P HA 0.280 nan 4.420 nan 0.000 0.271 51 P C -0.197 177.127 177.300 0.041 0.000 1.220 51 P CA -0.153 62.968 63.100 0.034 0.000 0.768 51 P CB 0.773 32.495 31.700 0.038 0.000 0.848 52 L N 2.490 123.735 121.223 0.036 0.000 2.416 52 L HA 0.365 4.705 4.340 0.001 0.000 0.262 52 L C 1.024 177.934 176.870 0.067 0.000 1.093 52 L CA -0.963 53.910 54.840 0.057 0.000 0.801 52 L CB 0.562 42.675 42.059 0.090 0.000 1.191 52 L HN 0.287 nan 8.230 nan 0.000 0.459 53 K N 0.321 120.767 120.400 0.078 0.000 2.276 53 K HA 0.118 4.438 4.320 0.001 0.000 0.259 53 K C 0.941 177.578 176.600 0.062 0.000 1.001 53 K CA 0.156 56.482 56.287 0.065 0.000 0.927 53 K CB 0.726 33.267 32.500 0.068 0.000 0.969 53 K HN 0.729 nan 8.250 nan 0.000 0.490 54 A N 1.210 124.058 122.820 0.047 0.000 2.024 54 A HA -0.150 4.171 4.320 0.001 0.000 0.220 54 A C 1.787 179.395 177.584 0.040 0.000 1.164 54 A CA 2.169 54.230 52.037 0.040 0.000 0.643 54 A CB -0.697 18.321 19.000 0.030 0.000 0.806 54 A HN 0.856 nan 8.150 nan 0.000 0.451 55 T N -3.415 111.165 114.554 0.043 0.000 3.054 55 T HA 0.279 4.629 4.350 0.001 0.000 0.255 55 T C 0.563 175.289 174.700 0.043 0.000 1.035 55 T CA 0.345 62.466 62.100 0.036 0.000 0.941 55 T CB -0.126 68.760 68.868 0.029 0.000 1.026 55 T HN 0.132 nan 8.240 nan 0.000 0.533 56 S N 2.046 117.789 115.700 0.071 0.000 2.562 56 S HA 0.464 4.934 4.470 0.001 0.000 0.281 56 S C 0.131 174.772 174.600 0.068 0.000 1.333 56 S CA -0.337 57.923 58.200 0.100 0.000 1.052 56 S CB 1.124 64.437 63.200 0.188 0.000 0.884 56 S HN 0.530 nan 8.310 nan 0.000 0.506 57 T N 2.613 117.157 114.554 -0.016 0.000 2.903 57 T HA 0.537 4.887 4.350 0.001 0.000 0.299 57 T C -2.876 171.534 174.700 -0.482 0.000 1.093 57 T CA -2.123 59.886 62.100 -0.151 0.000 1.002 57 T CB 0.985 69.774 68.868 -0.131 0.000 1.127 57 T HN 0.193 nan 8.240 nan 0.000 0.488 58 P HA 0.232 nan 4.420 nan 0.000 0.266 58 P C -1.322 175.398 177.300 -0.967 0.000 1.193 58 P CA -0.287 61.707 63.100 -1.843 0.000 0.770 58 P CB 0.489 31.271 31.700 -1.530 0.000 0.836 59 V N 2.214 121.643 119.914 -0.808 0.000 2.588 59 V HA 0.526 4.647 4.120 0.001 0.000 0.304 59 V C -0.712 175.311 176.094 -0.117 0.000 1.042 59 V CA -0.338 61.803 62.300 -0.265 0.000 0.877 59 V CB 1.920 33.708 31.823 -0.060 0.000 0.996 59 V HN 0.489 nan 8.190 nan 0.000 0.425 60 S N 7.476 123.127 115.700 -0.083 0.000 2.601 60 S HA 0.602 5.072 4.470 0.001 0.000 0.312 60 S C -0.612 173.989 174.600 0.002 0.000 1.107 60 S CA -0.588 57.600 58.200 -0.019 0.000 1.129 60 S CB 0.124 63.297 63.200 -0.045 0.000 0.982 60 S HN 0.630 nan 8.310 nan 0.000 0.469 61 I N 4.827 125.416 120.570 0.031 0.000 2.365 61 I HA 0.289 4.460 4.170 0.001 0.000 0.291 61 I C 0.444 176.551 176.117 -0.017 0.000 1.004 61 I CA -0.713 60.595 61.300 0.013 0.000 1.311 61 I CB 1.101 39.117 38.000 0.026 0.000 1.401 61 I HN 0.389 nan 8.210 nan 0.000 0.491 62 K N 4.567 124.950 120.400 -0.030 0.000 2.436 62 K HA 0.039 4.360 4.320 0.001 0.000 0.275 62 K C -0.094 176.422 176.600 -0.141 0.000 0.999 62 K CA -0.332 55.928 56.287 -0.045 0.000 0.980 62 K CB 0.392 32.884 32.500 -0.012 0.000 0.919 62 K HN 0.372 nan 8.250 nan 0.000 0.484 63 Q N 3.357 123.088 119.800 -0.116 0.000 2.307 63 Q HA 0.041 4.381 4.340 0.001 0.000 0.259 63 Q C -1.358 174.567 176.000 -0.125 0.000 0.998 63 Q CA -0.139 55.544 55.803 -0.200 0.000 0.923 63 Q CB 0.167 28.885 28.738 -0.033 0.000 1.196 63 Q HN 0.310 nan 8.270 nan 0.000 0.416 64 Y N 3.381 123.725 120.300 0.073 0.000 2.511 64 Y HA 0.371 4.922 4.550 0.001 0.000 0.332 64 Y C -1.876 174.055 175.900 0.052 0.000 1.177 64 Y CA -3.248 54.886 58.100 0.056 0.000 1.422 64 Y CB -0.747 37.746 38.460 0.055 0.000 1.271 64 Y HN 0.582 nan 8.280 nan 0.000 0.550 65 P HA -0.089 nan 4.420 nan 0.000 0.259 65 P C -0.423 176.959 177.300 0.137 0.000 1.163 65 P CA 0.451 63.624 63.100 0.122 0.000 0.760 65 P CB 0.338 32.087 31.700 0.081 0.000 0.762 66 M N 3.217 122.879 119.600 0.103 0.000 2.300 66 M HA 0.291 4.772 4.480 0.001 0.000 0.348 66 M C 0.257 176.588 176.300 0.053 0.000 1.151 66 M CA -0.493 54.871 55.300 0.107 0.000 1.046 66 M CB 1.089 33.762 32.600 0.122 0.000 1.647 66 M HN 0.388 nan 8.290 nan 0.000 0.451 67 S N 2.833 118.568 115.700 0.058 0.000 2.584 67 S HA 0.019 4.489 4.470 0.001 0.000 0.270 67 S C 0.695 175.295 174.600 -0.000 0.000 1.346 67 S CA -0.244 57.973 58.200 0.029 0.000 1.018 67 S CB 1.112 64.336 63.200 0.041 0.000 0.899 67 S HN 0.958 nan 8.310 nan 0.000 0.542 68 Q N 0.470 120.261 119.800 -0.015 0.000 2.124 68 Q HA -0.209 4.131 4.340 0.001 0.000 0.202 68 Q C 2.048 178.014 176.000 -0.057 0.000 0.977 68 Q CA 1.809 57.592 55.803 -0.034 0.000 0.850 68 Q CB -0.265 28.457 28.738 -0.028 0.000 0.901 68 Q HN 0.959 nan 8.270 nan 0.000 0.429 69 E N -0.291 119.873 120.200 -0.060 0.000 2.058 69 E HA -0.246 4.104 4.350 0.001 0.000 0.194 69 E C 1.797 178.197 176.600 -0.332 0.000 0.997 69 E CA 1.232 57.557 56.400 -0.125 0.000 0.801 69 E CB -0.192 29.481 29.700 -0.046 0.000 0.746 69 E HN 0.477 nan 8.360 nan 0.000 0.450 70 A N 1.438 124.111 122.820 -0.245 0.000 1.873 70 A HA -0.193 4.127 4.320 0.001 0.000 0.215 70 A C 2.228 179.719 177.584 -0.156 0.000 1.186 70 A CA 1.619 53.462 52.037 -0.324 0.000 0.616 70 A CB -0.613 18.460 19.000 0.120 0.000 0.823 70 A HN 0.279 nan 8.150 nan 0.000 0.442 71 R N -0.837 119.654 120.500 -0.014 0.000 2.091 71 R HA -0.139 4.202 4.340 0.001 0.000 0.238 71 R C 1.736 178.115 176.300 0.132 0.000 1.136 71 R CA 1.666 57.830 56.100 0.107 0.000 0.959 71 R CB -0.387 29.896 30.300 -0.029 0.000 0.856 71 R HN 0.373 nan 8.270 nan 0.000 0.437 72 L N 0.013 121.232 121.223 -0.006 0.000 2.093 72 L HA 0.008 4.349 4.340 0.001 0.000 0.208 72 L C 2.445 179.306 176.870 -0.014 0.000 1.085 72 L CA 2.062 56.904 54.840 0.002 0.000 0.755 72 L CB -1.052 40.984 42.059 -0.039 0.000 0.904 72 L HN 0.402 nan 8.230 nan 0.000 0.435 73 G N -0.866 107.833 108.800 -0.169 0.000 2.408 73 G HA2 -0.161 3.799 3.960 0.001 0.000 0.217 73 G HA3 -0.161 3.799 3.960 0.001 0.000 0.217 73 G C 1.688 176.694 174.900 0.176 0.000 1.150 73 G CA 0.600 45.629 45.100 -0.118 0.000 0.776 73 G HN 0.368 nan 8.290 nan 0.000 0.542 74 I N -0.004 120.684 120.570 0.197 0.000 2.480 74 I HA -0.015 4.156 4.170 0.001 0.000 0.251 74 I C 2.582 178.825 176.117 0.209 0.000 1.124 74 I CA 0.674 62.151 61.300 0.295 0.000 1.444 74 I CB -0.125 38.045 38.000 0.283 0.000 1.098 74 I HN 0.110 nan 8.210 nan 0.000 0.428 75 K N 1.463 122.010 120.400 0.246 0.000 2.052 75 K HA -0.230 4.091 4.320 0.001 0.000 0.215 75 K C -0.578 176.043 176.600 0.035 0.000 1.053 75 K CA 2.214 58.624 56.287 0.206 0.000 0.934 75 K CB -0.941 31.730 32.500 0.285 0.000 0.717 75 K HN 0.167 nan 8.250 nan 0.000 0.450 76 P HA -0.131 nan 4.420 nan 0.000 0.216 76 P C 0.441 177.628 177.300 -0.188 0.000 1.150 76 P CA 1.537 64.554 63.100 -0.138 0.000 0.837 76 P CB -0.024 31.535 31.700 -0.234 0.000 0.786 77 H N -1.418 117.642 119.070 -0.015 0.000 2.357 77 H HA -0.051 4.506 4.556 0.001 0.000 0.301 77 H C 1.869 177.145 175.328 -0.087 0.000 1.082 77 H CA 0.864 56.902 56.048 -0.017 0.000 1.342 77 H CB -0.687 29.085 29.762 0.018 0.000 1.389 77 H HN 0.016 nan 8.280 nan 0.000 0.511 78 I N 0.732 121.247 120.570 -0.091 0.000 2.226 78 I HA -0.224 3.947 4.170 0.001 0.000 0.245 78 I C 2.332 178.328 176.117 -0.201 0.000 1.100 78 I CA 1.276 62.404 61.300 -0.287 0.000 1.374 78 I CB -0.917 36.635 38.000 -0.748 0.000 1.057 78 I HN 0.300 nan 8.210 nan 0.000 0.413 79 Q N 1.205 120.928 119.800 -0.128 0.000 2.084 79 Q HA -0.196 4.144 4.340 0.001 0.000 0.202 79 Q C 2.397 178.358 176.000 -0.064 0.000 0.978 79 Q CA 1.677 57.435 55.803 -0.075 0.000 0.844 79 Q CB -0.338 28.380 28.738 -0.033 0.000 0.898 79 Q HN 0.366 nan 8.270 nan 0.000 0.426 80 R N -0.604 119.865 120.500 -0.051 0.000 2.073 80 R HA -0.100 4.240 4.340 0.001 0.000 0.234 80 R C 2.152 178.431 176.300 -0.035 0.000 1.134 80 R CA 1.479 57.562 56.100 -0.028 0.000 0.952 80 R CB -0.325 29.972 30.300 -0.005 0.000 0.850 80 R HN 0.360 nan 8.270 nan 0.000 0.433 81 L N 0.552 121.746 121.223 -0.050 0.000 2.093 81 L HA -0.165 4.175 4.340 0.001 0.000 0.208 81 L C 2.414 179.203 176.870 -0.135 0.000 1.085 81 L CA 0.941 55.723 54.840 -0.096 0.000 0.755 81 L CB -0.304 41.685 42.059 -0.117 0.000 0.904 81 L HN 0.278 nan 8.230 nan 0.000 0.435 82 L N -0.568 120.574 121.223 -0.135 0.000 2.056 82 L HA -0.198 4.142 4.340 0.001 0.000 0.207 82 L C 2.233 179.052 176.870 -0.085 0.000 1.078 82 L CA 1.035 55.799 54.840 -0.128 0.000 0.749 82 L CB -0.508 41.480 42.059 -0.118 0.000 0.901 82 L HN 0.269 nan 8.230 nan 0.000 0.433 83 D N -0.240 120.123 120.400 -0.063 0.000 2.144 83 D HA -0.201 4.439 4.640 0.001 0.000 0.199 83 D C 2.119 178.397 176.300 -0.038 0.000 0.984 83 D CA 1.145 55.120 54.000 -0.041 0.000 0.834 83 D CB -0.110 40.674 40.800 -0.028 0.000 0.955 83 D HN 0.415 nan 8.370 nan 0.000 0.465 84 Q N -0.606 119.168 119.800 -0.044 0.000 2.472 84 Q HA 0.147 4.487 4.340 0.001 0.000 0.208 84 Q C 1.198 177.167 176.000 -0.052 0.000 0.958 84 Q CA 0.580 56.361 55.803 -0.037 0.000 0.932 84 Q CB 0.418 29.137 28.738 -0.033 0.000 1.007 84 Q HN 0.330 nan 8.270 nan 0.000 0.508 85 G N 0.772 109.530 108.800 -0.070 0.000 2.162 85 G HA2 -0.296 3.665 3.960 0.001 0.000 0.260 85 G HA3 -0.296 3.665 3.960 0.001 0.000 0.260 85 G C 0.714 175.559 174.900 -0.092 0.000 0.976 85 G CA 0.445 45.501 45.100 -0.073 0.000 0.655 85 G HN 0.417 nan 8.290 nan 0.000 0.533 86 I N -0.357 120.137 120.570 -0.127 0.000 2.617 86 I HA 0.178 4.348 4.170 0.001 0.000 0.256 86 I C 1.337 177.348 176.117 -0.178 0.000 1.167 86 I CA 0.875 62.079 61.300 -0.160 0.000 1.469 86 I CB -0.039 37.776 38.000 -0.309 0.000 1.098 86 I HN 0.131 nan 8.210 nan 0.000 0.436 87 L N 1.157 122.224 121.223 -0.259 0.000 2.346 87 L HA 0.563 4.903 4.340 0.001 0.000 0.274 87 L C -0.747 175.970 176.870 -0.256 0.000 1.007 87 L CA -0.756 53.855 54.840 -0.381 0.000 0.818 87 L CB 2.248 44.015 42.059 -0.488 0.000 1.284 87 L HN -0.169 nan 8.230 nan 0.000 0.424 88 V N 0.559 120.321 119.914 -0.254 0.000 3.049 88 V HA 0.641 4.762 4.120 0.001 0.000 0.309 88 V C -2.821 173.159 176.094 -0.191 0.000 1.148 88 V CA -2.410 59.784 62.300 -0.176 0.000 0.990 88 V CB 1.817 33.568 31.823 -0.119 0.000 1.039 88 V HN 0.473 nan 8.190 nan 0.000 0.430 89 P HA 0.523 nan 4.420 nan 0.000 0.269 89 P C -0.427 176.806 177.300 -0.110 0.000 1.215 89 P CA 0.047 63.072 63.100 -0.125 0.000 0.780 89 P CB 0.464 32.118 31.700 -0.077 0.000 0.898 90 C N -0.027 119.211 119.300 -0.104 0.000 3.275 90 C HA 0.505 4.965 4.460 0.001 0.000 0.340 90 C C -1.911 173.048 174.990 -0.051 0.000 1.366 90 C CA -0.642 58.333 59.018 -0.071 0.000 1.227 90 C CB 0.988 28.684 27.740 -0.073 0.000 1.512 90 C HN 0.536 nan 8.230 nan 0.000 0.461 91 Q N 1.668 121.454 119.800 -0.024 0.000 2.320 91 Q HA 0.654 4.995 4.340 0.001 0.000 0.268 91 Q C -0.803 175.206 176.000 0.016 0.000 1.023 91 Q CA 0.102 55.899 55.803 -0.009 0.000 0.744 91 Q CB 1.980 30.713 28.738 -0.009 0.000 1.246 91 Q HN 0.862 nan 8.270 nan 0.000 0.462 92 S N 1.930 117.650 115.700 0.034 0.000 2.548 92 S HA 0.557 5.027 4.470 0.001 0.000 0.286 92 S C -2.032 172.616 174.600 0.079 0.000 1.098 92 S CA -1.650 56.603 58.200 0.088 0.000 0.930 92 S CB 1.208 64.492 63.200 0.139 0.000 1.070 92 S HN 0.410 nan 8.310 nan 0.000 0.480 93 P HA 0.101 nan 4.420 nan 0.000 0.233 93 P C -0.470 176.742 177.300 -0.148 0.000 1.167 93 P CA 0.371 63.422 63.100 -0.082 0.000 0.770 93 P CB 0.032 31.634 31.700 -0.165 0.000 0.837 94 W N 1.073 122.358 121.300 -0.024 0.000 2.449 94 W HA 0.515 5.176 4.660 0.001 0.000 0.331 94 W C 0.251 176.774 176.519 0.006 0.000 1.119 94 W CA -0.140 57.192 57.345 -0.022 0.000 1.240 94 W CB 0.658 30.084 29.460 -0.055 0.000 1.251 94 W HN -0.157 nan 8.180 nan 0.000 0.576 95 N N 0.521 119.381 118.700 0.266 0.000 2.554 95 N HA 0.444 5.185 4.740 0.001 0.000 0.271 95 N C -1.444 174.181 175.510 0.193 0.000 1.081 95 N CA -0.399 52.773 53.050 0.203 0.000 0.994 95 N CB 1.216 39.774 38.487 0.119 0.000 1.641 95 N HN 0.333 nan 8.380 nan 0.000 0.511 96 T N 0.264 114.955 114.554 0.227 0.000 2.907 96 T HA 0.680 5.031 4.350 0.001 0.000 0.292 96 T C -2.954 171.834 174.700 0.147 0.000 1.043 96 T CA -1.981 60.227 62.100 0.180 0.000 1.003 96 T CB 1.944 70.944 68.868 0.219 0.000 1.084 96 T HN 0.136 nan 8.240 nan 0.000 0.483 97 P HA 0.394 nan 4.420 nan 0.000 0.271 97 P C -1.090 176.241 177.300 0.051 0.000 1.218 97 P CA -0.625 62.412 63.100 -0.105 0.000 0.780 97 P CB 0.378 31.861 31.700 -0.360 0.000 0.901 98 L N 3.867 125.137 121.223 0.079 0.000 2.329 98 L HA 0.523 4.864 4.340 0.001 0.000 0.279 98 L C -0.598 176.432 176.870 0.267 0.000 1.014 98 L CA -0.464 54.444 54.840 0.114 0.000 0.814 98 L CB 0.998 43.116 42.059 0.097 0.000 1.257 98 L HN 0.234 nan 8.230 nan 0.000 0.424 99 L N 2.467 123.832 121.223 0.237 0.000 2.333 99 L HA 0.812 5.152 4.340 0.001 0.000 0.269 99 L C -2.452 174.529 176.870 0.186 0.000 1.010 99 L CA -1.989 53.006 54.840 0.259 0.000 0.818 99 L CB 1.347 43.524 42.059 0.197 0.000 1.306 99 L HN 0.378 nan 8.230 nan 0.000 0.430 100 P HA 0.242 nan 4.420 nan 0.000 0.273 100 P C -0.815 176.518 177.300 0.056 0.000 1.428 100 P CA -0.037 63.195 63.100 0.221 0.000 0.995 100 P CB 0.891 32.742 31.700 0.251 0.000 1.286 101 V N 4.530 124.432 119.914 -0.019 0.000 2.732 101 V HA 0.550 4.671 4.120 0.001 0.000 0.310 101 V C 0.524 176.401 176.094 -0.361 0.000 1.053 101 V CA -0.439 61.776 62.300 -0.141 0.000 0.957 101 V CB 1.844 33.620 31.823 -0.078 0.000 1.018 101 V HN 0.569 nan 8.190 nan 0.000 0.452 102 K N 1.547 121.764 120.400 -0.305 0.000 3.310 102 K HA 0.230 4.551 4.320 0.001 0.000 0.179 102 K C 0.178 176.666 176.600 -0.187 0.000 1.298 102 K CA -0.660 55.424 56.287 -0.339 0.000 0.711 102 K CB -0.224 31.921 32.500 -0.592 0.000 1.083 102 K HN 0.361 nan 8.250 nan 0.000 0.493 103 K N 0.785 121.106 120.400 -0.131 0.000 2.091 103 K HA -0.259 4.061 4.320 0.001 0.000 0.225 103 K C -0.983 175.572 176.600 -0.076 0.000 1.028 103 K CA 2.763 58.996 56.287 -0.089 0.000 0.965 103 K CB -1.888 30.568 32.500 -0.073 0.000 0.786 103 K HN 0.345 nan 8.250 nan 0.000 0.459 104 P HA -0.095 nan 4.420 nan 0.000 0.199 104 P C 1.107 178.377 177.300 -0.051 0.000 1.118 104 P CA 2.067 65.137 63.100 -0.051 0.000 0.913 104 P CB -0.107 31.569 31.700 -0.040 0.000 0.738 105 G N -4.363 104.405 108.800 -0.053 0.000 3.847 105 G HA2 -0.054 3.907 3.960 0.001 0.000 0.189 105 G HA3 -0.054 3.907 3.960 0.001 0.000 0.189 105 G C -0.166 174.724 174.900 -0.016 0.000 0.907 105 G CA -0.047 45.028 45.100 -0.041 0.000 0.893 105 G HN 0.327 nan 8.290 nan 0.000 0.379 106 T N 2.968 117.521 114.554 -0.001 0.000 2.762 106 T HA 0.553 4.903 4.350 0.001 0.000 0.303 106 T C 0.437 175.168 174.700 0.053 0.000 0.977 106 T CA 0.398 62.517 62.100 0.032 0.000 0.961 106 T CB 1.064 69.949 68.868 0.028 0.000 0.944 106 T HN 0.515 nan 8.240 nan 0.000 0.481 107 N N 2.344 121.114 118.700 0.117 0.000 1.210 107 N HA -0.235 4.505 4.740 0.001 0.000 0.127 107 N C -0.613 174.990 175.510 0.156 0.000 0.844 107 N CA 1.603 54.775 53.050 0.203 0.000 0.899 107 N CB -0.850 37.723 38.487 0.143 0.000 1.086 107 N HN 1.039 nan 8.380 nan 0.000 0.588 108 D N -0.313 120.186 120.400 0.165 0.000 3.359 108 D HA -0.271 4.369 4.640 0.001 0.000 0.212 108 D C -1.221 175.113 176.300 0.056 0.000 1.160 108 D CA 0.955 55.023 54.000 0.114 0.000 1.008 108 D CB -1.459 39.358 40.800 0.028 0.000 0.809 108 D HN 0.434 nan 8.370 nan 0.000 0.387 109 Y N 1.100 121.451 120.300 0.085 0.000 2.496 109 Y HA 0.615 5.166 4.550 0.001 0.000 0.331 109 Y C 1.150 177.020 175.900 -0.049 0.000 1.140 109 Y CA -0.683 57.450 58.100 0.056 0.000 1.166 109 Y CB 1.668 40.192 38.460 0.107 0.000 1.249 109 Y HN 0.465 nan 8.280 nan 0.000 0.479 110 R N 0.787 121.288 120.500 0.002 0.000 2.579 110 R HA 0.491 4.831 4.340 0.001 0.000 0.260 110 R C -3.556 172.692 176.300 -0.086 0.000 1.103 110 R CA -2.122 53.824 56.100 -0.255 0.000 0.942 110 R CB 1.379 31.540 30.300 -0.231 0.000 1.251 110 R HN 0.252 nan 8.270 nan 0.000 0.450 111 P HA 0.129 nan 4.420 nan 0.000 0.276 111 P C -0.891 176.405 177.300 -0.007 0.000 1.253 111 P CA -0.434 62.661 63.100 -0.008 0.000 0.766 111 P CB 1.146 32.829 31.700 -0.029 0.000 0.845 112 V N 4.518 124.439 119.914 0.011 0.000 2.444 112 V HA 0.299 4.419 4.120 0.001 0.000 0.294 112 V C 0.065 176.176 176.094 0.029 0.000 1.022 112 V CA -0.532 61.773 62.300 0.008 0.000 0.850 112 V CB 1.557 33.385 31.823 0.008 0.000 0.992 112 V HN 0.469 nan 8.190 nan 0.000 0.426 113 Q N 2.754 122.568 119.800 0.023 0.000 2.257 113 Q HA 0.304 4.644 4.340 0.001 0.000 0.255 113 Q C -0.742 175.316 176.000 0.096 0.000 0.920 113 Q CA -0.613 55.223 55.803 0.056 0.000 0.927 113 Q CB 1.397 30.186 28.738 0.084 0.000 1.229 113 Q HN 0.771 nan 8.270 nan 0.000 0.433 114 D N 4.751 125.228 120.400 0.128 0.000 2.453 114 D HA 0.107 4.748 4.640 0.001 0.000 0.223 114 D C -0.058 176.335 176.300 0.155 0.000 1.183 114 D CA 0.019 54.102 54.000 0.138 0.000 0.933 114 D CB 0.327 41.226 40.800 0.166 0.000 1.038 114 D HN 0.641 nan 8.370 nan 0.000 0.513 115 L N 3.488 124.808 121.223 0.162 0.000 2.653 115 L HA 0.222 4.562 4.340 0.001 0.000 0.232 115 L C 2.185 179.165 176.870 0.183 0.000 1.169 115 L CA -0.196 54.766 54.840 0.204 0.000 0.951 115 L CB 0.058 42.276 42.059 0.265 0.000 1.181 115 L HN 0.229 nan 8.230 nan 0.000 0.460 116 R N 0.082 120.670 120.500 0.146 0.000 2.105 116 R HA -0.160 4.180 4.340 0.001 0.000 0.239 116 R C 1.744 178.123 176.300 0.133 0.000 1.135 116 R CA 1.151 57.326 56.100 0.125 0.000 0.967 116 R CB -0.022 30.339 30.300 0.101 0.000 0.861 116 R HN 0.308 nan 8.270 nan 0.000 0.442 117 E N 0.134 120.421 120.200 0.144 0.000 2.274 117 E HA -0.085 4.265 4.350 0.001 0.000 0.194 117 E C 2.026 178.743 176.600 0.196 0.000 0.996 117 E CA 0.689 57.180 56.400 0.153 0.000 0.840 117 E CB 0.091 29.880 29.700 0.147 0.000 0.772 117 E HN 0.154 nan 8.360 nan 0.000 0.491 118 V N 1.997 122.025 119.914 0.190 0.000 2.346 118 V HA -0.175 3.945 4.120 0.001 0.000 0.244 118 V C 1.904 178.082 176.094 0.140 0.000 1.037 118 V CA 1.205 63.584 62.300 0.131 0.000 1.029 118 V CB -0.396 31.426 31.823 -0.002 0.000 0.663 118 V HN 0.183 nan 8.190 nan 0.000 0.454 119 N N 0.756 119.575 118.700 0.199 0.000 2.094 119 N HA -0.210 4.530 4.740 0.001 0.000 0.191 119 N C 1.759 177.354 175.510 0.142 0.000 1.023 119 N CA 1.478 54.653 53.050 0.209 0.000 0.857 119 N CB -0.340 38.242 38.487 0.159 0.000 1.013 119 N HN 0.495 nan 8.380 nan 0.000 0.426 120 K N 0.424 120.899 120.400 0.125 0.000 2.280 120 K HA -0.001 4.319 4.320 0.001 0.000 0.202 120 K C 1.597 178.264 176.600 0.112 0.000 1.047 120 K CA 0.840 57.189 56.287 0.102 0.000 0.942 120 K CB 0.062 32.619 32.500 0.095 0.000 0.739 120 K HN 0.178 nan 8.250 nan 0.000 0.457 121 R N 0.140 120.726 120.500 0.144 0.000 2.362 121 R HA 0.136 4.476 4.340 0.001 0.000 0.227 121 R C -0.327 176.049 176.300 0.127 0.000 0.905 121 R CA -0.111 56.086 56.100 0.162 0.000 1.067 121 R CB 0.759 31.230 30.300 0.286 0.000 1.078 121 R HN -0.100 nan 8.270 nan 0.000 0.516 122 V N 1.636 121.619 119.914 0.114 0.000 2.481 122 V HA 0.086 4.207 4.120 0.001 0.000 0.286 122 V C 0.204 176.359 176.094 0.102 0.000 1.042 122 V CA -0.824 61.546 62.300 0.116 0.000 0.928 122 V CB 1.668 33.631 31.823 0.234 0.000 0.986 122 V HN 0.064 nan 8.190 nan 0.000 0.462 123 E N 3.323 123.575 120.200 0.086 0.000 2.452 123 E HA 0.007 4.357 4.350 0.001 0.000 0.261 123 E C -0.266 176.365 176.600 0.052 0.000 0.987 123 E CA 0.148 56.586 56.400 0.064 0.000 0.926 123 E CB 0.279 30.012 29.700 0.056 0.000 0.934 123 E HN 0.585 nan 8.360 nan 0.000 0.452 124 D N 3.032 123.453 120.400 0.034 0.000 2.372 124 D HA 0.220 4.861 4.640 0.001 0.000 0.243 124 D C 0.327 176.638 176.300 0.017 0.000 1.121 124 D CA 0.110 54.118 54.000 0.013 0.000 0.898 124 D CB 0.485 41.292 40.800 0.011 0.000 1.202 124 D HN 0.446 nan 8.370 nan 0.000 0.428 125 I N -1.790 118.778 120.570 -0.002 0.000 2.785 125 I HA 0.380 4.550 4.170 0.001 0.000 0.302 125 I C -0.141 175.994 176.117 0.031 0.000 1.069 125 I CA -1.168 60.144 61.300 0.020 0.000 1.045 125 I CB 1.917 39.917 38.000 0.001 0.000 1.236 125 I HN 0.135 nan 8.210 nan 0.000 0.429 126 H N 4.596 123.649 119.070 -0.027 0.000 2.964 126 H HA 0.289 4.846 4.556 0.001 0.000 0.328 126 H C -2.323 172.985 175.328 -0.034 0.000 1.030 126 H CA -0.975 55.057 56.048 -0.026 0.000 1.445 126 H CB 0.746 30.496 29.762 -0.021 0.000 1.449 126 H HN 0.375 nan 8.280 nan 0.000 0.581 127 P HA 0.061 nan 4.420 nan 0.000 0.273 127 P C 0.224 177.355 177.300 -0.281 0.000 1.428 127 P CA -0.060 62.851 63.100 -0.314 0.000 0.995 127 P CB 0.446 31.974 31.700 -0.287 0.000 1.286 128 T N -1.286 113.207 114.554 -0.101 0.000 3.081 128 T HA 0.076 4.426 4.350 0.001 0.000 0.250 128 T C 0.651 175.346 174.700 -0.009 0.000 1.100 128 T CA 0.027 62.121 62.100 -0.010 0.000 1.038 128 T CB -0.202 68.686 68.868 0.033 0.000 0.962 128 T HN 0.001 nan 8.240 nan 0.000 0.516 129 V N 5.234 125.131 119.914 -0.028 0.000 2.479 129 V HA 0.274 4.394 4.120 0.001 0.000 0.281 129 V C -1.538 174.593 176.094 0.061 0.000 1.031 129 V CA -1.836 60.463 62.300 -0.001 0.000 1.038 129 V CB 0.230 31.994 31.823 -0.099 0.000 0.981 129 V HN 0.441 nan 8.190 nan 0.000 0.478 130 P HA 0.182 nan 4.420 nan 0.000 0.274 130 P C -0.700 176.739 177.300 0.233 0.000 1.231 130 P CA -0.539 62.649 63.100 0.146 0.000 0.790 130 P CB 0.640 32.422 31.700 0.138 0.000 0.951 131 N N 1.597 120.397 118.700 0.167 0.000 2.525 131 N HA 0.135 4.875 4.740 0.001 0.000 0.271 131 N C -2.034 173.532 175.510 0.093 0.000 1.194 131 N CA -1.532 51.616 53.050 0.163 0.000 0.964 131 N CB -0.705 37.849 38.487 0.111 0.000 1.126 131 N HN 0.151 nan 8.380 nan 0.000 0.452 132 P HA -0.247 nan 4.420 nan 0.000 0.218 132 P C 0.856 178.119 177.300 -0.061 0.000 1.154 132 P CA 1.314 64.305 63.100 -0.182 0.000 0.872 132 P CB -0.139 31.419 31.700 -0.236 0.000 0.790 133 Y N 0.636 120.905 120.300 -0.051 0.000 2.081 133 Y HA -0.267 4.283 4.550 0.001 0.000 0.280 133 Y C 2.072 177.931 175.900 -0.070 0.000 1.163 133 Y CA 1.855 59.918 58.100 -0.061 0.000 1.135 133 Y CB -0.922 37.538 38.460 0.001 0.000 0.970 133 Y HN -0.090 nan 8.280 nan 0.000 0.498 134 N N 0.137 118.969 118.700 0.220 0.000 2.142 134 N HA -0.165 4.575 4.740 0.001 0.000 0.186 134 N C 1.880 177.411 175.510 0.034 0.000 1.023 134 N CA 1.301 54.434 53.050 0.138 0.000 0.852 134 N CB -0.790 37.776 38.487 0.130 0.000 0.998 134 N HN 0.392 nan 8.380 nan 0.000 0.424 135 L N 1.179 122.421 121.223 0.032 0.000 2.043 135 L HA -0.088 4.253 4.340 0.001 0.000 0.212 135 L C 1.809 178.661 176.870 -0.030 0.000 1.075 135 L CA 1.418 56.279 54.840 0.035 0.000 0.752 135 L CB -0.562 41.545 42.059 0.081 0.000 0.891 135 L HN 0.113 nan 8.230 nan 0.000 0.432 136 L N -0.350 120.794 121.223 -0.133 0.000 2.362 136 L HA -0.077 4.263 4.340 0.001 0.000 0.219 136 L C 2.642 179.392 176.870 -0.199 0.000 1.134 136 L CA 1.635 56.350 54.840 -0.209 0.000 0.807 136 L CB -1.633 40.176 42.059 -0.416 0.000 0.927 136 L HN 0.614 nan 8.230 nan 0.000 0.447 137 S N -0.778 114.821 115.700 -0.169 0.000 2.500 137 S HA -0.069 4.401 4.470 0.001 0.000 0.239 137 S C 1.703 176.262 174.600 -0.068 0.000 0.989 137 S CA 0.816 58.944 58.200 -0.119 0.000 0.951 137 S CB -0.520 62.650 63.200 -0.050 0.000 0.759 137 S HN 0.408 nan 8.310 nan 0.000 0.523 138 G N 0.479 109.245 108.800 -0.057 0.000 3.314 138 G HA2 0.372 4.333 3.960 0.001 0.000 0.238 138 G HA3 0.372 4.333 3.960 0.001 0.000 0.238 138 G C 0.021 174.886 174.900 -0.060 0.000 1.184 138 G CA -0.432 44.643 45.100 -0.041 0.000 0.806 138 G HN 0.518 nan 8.290 nan 0.000 0.536 139 L N 1.901 123.083 121.223 -0.069 0.000 2.272 139 L HA 0.363 4.703 4.340 0.001 0.000 0.284 139 L C -2.249 174.607 176.870 -0.023 0.000 1.045 139 L CA -1.785 53.022 54.840 -0.055 0.000 0.842 139 L CB 1.923 43.938 42.059 -0.073 0.000 1.224 139 L HN -0.053 nan 8.230 nan 0.000 0.430 140 P HA 0.241 nan 4.420 nan 0.000 0.275 140 P C -2.181 175.183 177.300 0.107 0.000 1.227 140 P CA -1.255 61.864 63.100 0.032 0.000 0.781 140 P CB 0.487 32.196 31.700 0.015 0.000 0.906 141 P HA -0.169 nan 4.420 nan 0.000 0.221 141 P C 1.205 178.565 177.300 0.099 0.000 1.145 141 P CA 1.301 64.448 63.100 0.080 0.000 0.795 141 P CB -0.140 31.588 31.700 0.047 0.000 0.775 142 S N -2.479 113.312 115.700 0.151 0.000 2.453 142 S HA -0.118 4.352 4.470 0.001 0.000 0.231 142 S C 0.571 175.217 174.600 0.077 0.000 1.005 142 S CA 0.692 58.969 58.200 0.129 0.000 0.949 142 S CB -1.110 62.191 63.200 0.169 0.000 0.774 142 S HN 0.249 nan 8.310 nan 0.000 0.510 143 H N 1.540 120.632 119.070 0.036 0.000 2.691 143 H HA 0.485 5.041 4.556 0.001 0.000 0.281 143 H C 0.173 175.468 175.328 -0.055 0.000 1.121 143 H CA -0.441 55.626 56.048 0.031 0.000 1.254 143 H CB 0.665 30.467 29.762 0.067 0.000 1.390 143 H HN 0.374 nan 8.280 nan 0.000 0.491 144 Q N 1.853 121.576 119.800 -0.129 0.000 2.179 144 Q HA 0.105 4.445 4.340 0.001 0.000 0.213 144 Q C -0.603 174.757 176.000 -1.066 0.000 0.833 144 Q CA -0.170 55.310 55.803 -0.538 0.000 0.990 144 Q CB 0.828 29.378 28.738 -0.313 0.000 1.132 144 Q HN 0.551 nan 8.270 nan 0.000 0.493 145 W N 0.838 121.717 121.300 -0.702 0.000 2.361 145 W HA 0.404 5.065 4.660 0.001 0.000 0.314 145 W C -0.656 175.582 176.519 -0.468 0.000 1.041 145 W CA -0.438 56.595 57.345 -0.520 0.000 1.241 145 W CB 0.707 30.029 29.460 -0.230 0.000 1.279 145 W HN 0.016 nan 8.180 nan 0.000 0.436 146 Y N 1.222 121.580 120.300 0.096 0.000 2.562 146 Y HA 0.791 5.342 4.550 0.001 0.000 0.343 146 Y C 0.368 176.263 175.900 -0.008 0.000 1.025 146 Y CA -1.353 56.757 58.100 0.017 0.000 1.082 146 Y CB 2.092 40.512 38.460 -0.068 0.000 1.264 146 Y HN -0.019 nan 8.280 nan 0.000 0.478 147 T N 1.743 116.367 114.554 0.118 0.000 2.928 147 T HA 0.535 4.885 4.350 0.001 0.000 0.296 147 T C -1.372 173.292 174.700 -0.059 0.000 1.000 147 T CA -0.636 61.458 62.100 -0.009 0.000 0.989 147 T CB 1.363 70.183 68.868 -0.080 0.000 1.005 147 T HN 0.380 nan 8.240 nan 0.000 0.442 148 V N 5.167 125.049 119.914 -0.054 0.000 2.495 148 V HA 0.646 4.767 4.120 0.001 0.000 0.298 148 V C -0.628 175.467 176.094 0.001 0.000 1.031 148 V CA -0.720 61.549 62.300 -0.052 0.000 0.871 148 V CB 1.580 33.404 31.823 0.001 0.000 0.988 148 V HN 0.699 nan 8.190 nan 0.000 0.432 149 L N 4.672 125.901 121.223 0.010 0.000 2.388 149 L HA 0.700 5.040 4.340 0.001 0.000 0.264 149 L C -1.088 175.812 176.870 0.050 0.000 0.998 149 L CA -0.670 54.193 54.840 0.037 0.000 0.817 149 L CB 2.562 44.611 42.059 -0.018 0.000 1.338 149 L HN 0.728 nan 8.230 nan 0.000 0.414 150 D N 2.856 123.288 120.400 0.053 0.000 2.505 150 D HA 0.400 5.040 4.640 0.001 0.000 0.249 150 D C -0.833 175.470 176.300 0.005 0.000 1.082 150 D CA -0.557 53.455 54.000 0.021 0.000 0.839 150 D CB 2.338 43.141 40.800 0.005 0.000 1.317 150 D HN 0.311 nan 8.370 nan 0.000 0.497 151 L N 1.199 122.401 121.223 -0.035 0.000 2.331 151 L HA 0.229 4.570 4.340 0.001 0.000 0.278 151 L C 0.601 177.420 176.870 -0.084 0.000 1.106 151 L CA -0.631 54.191 54.840 -0.029 0.000 0.824 151 L CB 0.598 42.651 42.059 -0.011 0.000 1.142 151 L HN 0.243 nan 8.230 nan 0.000 0.443 152 K N 2.794 123.179 120.400 -0.024 0.000 2.249 152 K HA 0.083 4.403 4.320 0.001 0.000 0.280 152 K C -0.145 176.407 176.600 -0.081 0.000 1.033 152 K CA -0.071 56.186 56.287 -0.050 0.000 0.946 152 K CB 0.419 32.934 32.500 0.025 0.000 1.005 152 K HN 0.509 nan 8.250 nan 0.000 0.469 153 D N 3.019 123.312 120.400 -0.180 0.000 2.686 153 D HA -0.246 4.394 4.640 0.001 0.000 0.235 153 D C 0.553 176.717 176.300 -0.226 0.000 1.160 153 D CA 0.975 54.832 54.000 -0.237 0.000 0.645 153 D CB -1.048 39.770 40.800 0.030 0.000 1.039 153 D HN 0.627 nan 8.370 nan 0.000 0.423 154 A N -0.035 122.527 122.820 -0.430 0.000 1.865 154 A HA -0.219 4.101 4.320 0.001 0.000 0.217 154 A C 1.903 179.331 177.584 -0.261 0.000 1.191 154 A CA 1.357 53.081 52.037 -0.520 0.000 0.623 154 A CB -0.494 17.752 19.000 -1.256 0.000 0.826 154 A HN 0.285 nan 8.150 nan 0.000 0.444 155 F N -0.815 118.861 119.950 -0.456 0.000 2.161 155 F HA -0.127 4.401 4.527 0.001 0.000 0.300 155 F C 2.037 177.897 175.800 0.100 0.000 1.089 155 F CA 0.344 58.246 58.000 -0.164 0.000 1.282 155 F CB -1.481 37.345 39.000 -0.289 0.000 1.010 155 F HN 0.211 nan 8.300 nan 0.000 0.485 156 F N -0.577 119.458 119.950 0.142 0.000 2.408 156 F HA -0.147 4.380 4.527 0.001 0.000 0.300 156 F C 2.415 178.291 175.800 0.127 0.000 1.090 156 F CA -0.033 58.035 58.000 0.115 0.000 1.427 156 F CB -1.768 37.281 39.000 0.080 0.000 1.070 156 F HN 0.014 nan 8.300 nan 0.000 0.549 157 C N -0.218 119.288 119.300 0.344 0.000 2.481 157 C HA 0.069 4.529 4.460 0.001 0.000 0.275 157 C C 1.373 176.486 174.990 0.206 0.000 1.419 157 C CA -0.210 58.950 59.018 0.236 0.000 1.773 157 C CB -1.372 26.516 27.740 0.246 0.000 1.862 157 C HN 0.020 nan 8.230 nan 0.000 0.530 158 L N 1.877 123.275 121.223 0.291 0.000 2.257 158 L HA 0.320 4.661 4.340 0.001 0.000 0.290 158 L C 0.322 177.290 176.870 0.163 0.000 1.044 158 L CA -0.132 54.839 54.840 0.218 0.000 0.810 158 L CB 0.431 42.648 42.059 0.265 0.000 1.193 158 L HN 0.244 nan 8.230 nan 0.000 0.425 159 R N 3.173 123.740 120.500 0.112 0.000 2.641 159 R HA 0.432 4.772 4.340 0.001 0.000 0.269 159 R C -0.643 175.716 176.300 0.099 0.000 1.074 159 R CA -0.361 55.794 56.100 0.092 0.000 1.133 159 R CB 0.724 31.061 30.300 0.062 0.000 1.029 159 R HN 0.499 nan 8.270 nan 0.000 0.488 160 L N 1.942 123.220 121.223 0.092 0.000 2.317 160 L HA 0.258 4.598 4.340 0.001 0.000 0.281 160 L C 0.071 177.005 176.870 0.106 0.000 1.024 160 L CA -0.879 54.026 54.840 0.108 0.000 0.810 160 L CB 1.439 43.564 42.059 0.110 0.000 1.240 160 L HN 0.624 nan 8.230 nan 0.000 0.427 161 H N 4.996 124.097 119.070 0.051 0.000 2.815 161 H HA 0.058 4.614 4.556 0.001 0.000 0.350 161 H C -1.835 173.515 175.328 0.036 0.000 1.080 161 H CA -0.635 55.437 56.048 0.038 0.000 1.433 161 H CB 1.189 30.971 29.762 0.032 0.000 1.432 161 H HN 0.296 nan 8.280 nan 0.000 0.592 162 P HA -0.177 nan 4.420 nan 0.000 0.217 162 P C 1.085 178.375 177.300 -0.018 0.000 1.148 162 P CA 1.914 64.891 63.100 -0.206 0.000 0.828 162 P CB 0.227 31.752 31.700 -0.292 0.000 0.783 163 T N -1.839 112.827 114.554 0.187 0.000 2.915 163 T HA -0.054 4.296 4.350 0.001 0.000 0.269 163 T C 1.738 176.505 174.700 0.111 0.000 1.071 163 T CA 1.481 63.712 62.100 0.218 0.000 1.132 163 T CB -0.503 68.553 68.868 0.314 0.000 0.878 163 T HN 0.115 nan 8.240 nan 0.000 0.479 164 S N 0.792 116.563 115.700 0.120 0.000 2.524 164 S HA 0.081 4.552 4.470 0.001 0.000 0.216 164 S C 1.986 176.589 174.600 0.005 0.000 0.987 164 S CA -0.040 58.169 58.200 0.015 0.000 0.909 164 S CB 0.006 63.245 63.200 0.066 0.000 0.781 164 S HN 0.495 nan 8.310 nan 0.000 0.521 165 Q N 1.179 121.020 119.800 0.068 0.000 2.096 165 Q HA -0.086 4.255 4.340 0.001 0.000 0.204 165 Q C -0.835 175.200 176.000 0.058 0.000 0.982 165 Q CA 1.498 57.371 55.803 0.116 0.000 0.850 165 Q CB -1.160 27.620 28.738 0.071 0.000 0.901 165 Q HN 0.410 nan 8.270 nan 0.000 0.422 166 P HA -0.174 nan 4.420 nan 0.000 0.219 166 P C 1.132 178.330 177.300 -0.171 0.000 1.146 166 P CA 0.818 63.911 63.100 -0.012 0.000 0.808 166 P CB -0.006 31.730 31.700 0.060 0.000 0.779 167 L N -1.343 119.544 121.223 -0.560 0.000 2.079 167 L HA -0.104 4.237 4.340 0.001 0.000 0.210 167 L C 1.278 177.609 176.870 -0.899 0.000 1.081 167 L CA 1.909 55.987 54.840 -1.269 0.000 0.752 167 L CB -1.176 39.923 42.059 -1.600 0.000 0.896 167 L HN -0.112 nan 8.230 nan 0.000 0.433 168 F N 0.124 120.008 119.950 -0.109 0.000 2.660 168 F HA 0.474 5.002 4.527 0.001 0.000 0.297 168 F C 1.188 177.173 175.800 0.308 0.000 1.132 168 F CA -0.211 57.867 58.000 0.130 0.000 1.372 168 F CB -1.208 37.928 39.000 0.226 0.000 1.003 168 F HN 0.030 nan 8.300 nan 0.000 0.524 169 A N 1.069 124.050 122.820 0.269 0.000 2.425 169 A HA 0.544 4.865 4.320 0.001 0.000 0.242 169 A C -0.395 177.367 177.584 0.296 0.000 1.077 169 A CA 0.016 52.155 52.037 0.170 0.000 0.781 169 A CB -0.044 19.001 19.000 0.075 0.000 1.020 169 A HN 0.388 nan 8.150 nan 0.000 0.494 170 F N -1.123 118.899 119.950 0.121 0.000 2.662 170 F HA 0.696 5.223 4.527 0.001 0.000 0.312 170 F C -0.514 175.355 175.800 0.114 0.000 1.113 170 F CA -1.053 57.025 58.000 0.129 0.000 0.951 170 F CB 1.208 40.311 39.000 0.171 0.000 1.344 170 F HN 0.662 nan 8.300 nan 0.000 0.462 171 E N 1.938 122.339 120.200 0.335 0.000 2.313 171 E HA 0.241 4.592 4.350 0.001 0.000 0.272 171 E C -1.827 175.031 176.600 0.430 0.000 1.038 171 E CA -0.623 55.909 56.400 0.221 0.000 0.863 171 E CB 1.454 31.237 29.700 0.139 0.000 1.060 171 E HN 0.735 nan 8.360 nan 0.000 0.402 172 W N 3.820 125.151 121.300 0.052 0.000 3.372 172 W HA 0.457 5.117 4.660 0.001 0.000 0.315 172 W C -1.475 175.060 176.519 0.027 0.000 1.223 172 W CA -0.568 56.827 57.345 0.083 0.000 1.202 172 W CB 2.027 31.539 29.460 0.086 0.000 1.367 172 W HN 0.710 nan 8.180 nan 0.000 0.531 173 R N 2.759 122.661 120.500 -0.997 0.000 2.728 173 R HA 0.370 4.710 4.340 0.001 0.000 0.274 173 R C -2.218 173.658 176.300 -0.707 0.000 1.032 173 R CA -0.290 55.445 56.100 -0.609 0.000 0.866 173 R CB 1.237 31.358 30.300 -0.298 0.000 1.263 173 R HN 0.320 nan 8.270 nan 0.000 0.475 174 D N 2.265 122.459 120.400 -0.344 0.000 2.481 174 D HA 0.346 4.986 4.640 0.001 0.000 0.244 174 D C -1.994 174.218 176.300 -0.147 0.000 1.057 174 D CA -1.624 52.240 54.000 -0.226 0.000 0.848 174 D CB 2.079 42.825 40.800 -0.089 0.000 1.388 174 D HN 0.248 nan 8.370 nan 0.000 0.475 175 P HA -0.195 nan 4.420 nan 0.000 0.222 175 P C -0.112 177.153 177.300 -0.058 0.000 1.139 175 P CA 1.609 64.660 63.100 -0.082 0.000 0.790 175 P CB 0.495 32.157 31.700 -0.063 0.000 0.757 176 E N -1.238 118.931 120.200 -0.053 0.000 3.788 176 E HA 0.198 4.548 4.350 0.001 0.000 0.252 176 E C 0.668 177.249 176.600 -0.032 0.000 1.028 176 E CA -0.265 56.115 56.400 -0.035 0.000 0.965 176 E CB -1.187 28.500 29.700 -0.022 0.000 2.914 176 E HN -0.111 nan 8.360 nan 0.000 0.544 177 M N 0.959 120.548 119.600 -0.018 0.000 3.168 177 M HA 0.424 4.905 4.480 0.001 0.000 0.202 177 M C 0.539 176.836 176.300 -0.005 0.000 1.310 177 M CA -0.292 55.002 55.300 -0.010 0.000 1.302 177 M CB -0.534 32.066 32.600 0.000 0.000 1.484 177 M HN 0.173 nan 8.290 nan 0.000 0.434 178 G N 0.698 109.480 108.800 -0.030 0.000 2.614 178 G HA2 0.423 4.384 3.960 0.001 0.000 0.239 178 G HA3 0.423 4.384 3.960 0.001 0.000 0.239 178 G C -0.049 174.849 174.900 -0.003 0.000 1.240 178 G CA -0.760 44.316 45.100 -0.040 0.000 0.842 178 G HN 0.455 nan 8.290 nan 0.000 0.584 179 I N 0.487 121.094 120.570 0.061 0.000 3.058 179 I HA -0.147 4.024 4.170 0.001 0.000 0.299 179 I C 2.080 178.210 176.117 0.021 0.000 1.238 179 I CA 0.697 62.046 61.300 0.081 0.000 1.423 179 I CB 0.358 38.479 38.000 0.201 0.000 1.330 179 I HN 0.551 nan 8.210 nan 0.000 0.589 180 S N 2.641 118.346 115.700 0.008 0.000 2.389 180 S HA -0.199 4.271 4.470 0.001 0.000 0.229 180 S C 1.335 175.926 174.600 -0.015 0.000 1.048 180 S CA 1.862 60.057 58.200 -0.009 0.000 1.117 180 S CB -0.515 62.675 63.200 -0.016 0.000 1.020 180 S HN 0.999 nan 8.310 nan 0.000 0.430 181 G N -0.601 108.191 108.800 -0.013 0.000 3.958 181 G HA2 0.231 4.192 3.960 0.001 0.000 0.127 181 G HA3 0.231 4.192 3.960 0.001 0.000 0.127 181 G C -0.649 174.241 174.900 -0.017 0.000 1.260 181 G CA -0.466 44.625 45.100 -0.015 0.000 1.105 181 G HN 0.376 nan 8.290 nan 0.000 0.431 182 Q N 0.155 119.921 119.800 -0.056 0.000 2.226 182 Q HA 0.777 5.117 4.340 0.001 0.000 0.256 182 Q C -1.060 174.792 176.000 -0.248 0.000 0.962 182 Q CA -0.347 55.375 55.803 -0.134 0.000 0.887 182 Q CB 2.496 31.173 28.738 -0.101 0.000 1.282 182 Q HN 0.288 nan 8.270 nan 0.000 0.449 183 L N 0.090 120.992 121.223 -0.536 0.000 2.371 183 L HA 0.729 5.069 4.340 0.001 0.000 0.262 183 L C -0.349 176.034 176.870 -0.812 0.000 1.006 183 L CA -0.657 53.783 54.840 -0.667 0.000 0.818 183 L CB 2.516 44.063 42.059 -0.852 0.000 1.354 183 L HN 0.585 nan 8.230 nan 0.000 0.415 184 T N -0.721 113.507 114.554 -0.543 0.000 2.787 184 T HA 0.544 4.894 4.350 0.001 0.000 0.297 184 T C -1.959 172.529 174.700 -0.354 0.000 1.221 184 T CA -0.403 61.486 62.100 -0.353 0.000 1.006 184 T CB 1.044 69.876 68.868 -0.060 0.000 1.328 184 T HN 0.377 nan 8.240 nan 0.000 0.509 185 W N 1.321 122.670 121.300 0.082 0.000 2.316 185 W HA 0.433 5.093 4.660 0.001 0.000 0.321 185 W C 1.532 178.047 176.519 -0.007 0.000 1.203 185 W CA -0.339 57.018 57.345 0.020 0.000 1.214 185 W CB 0.824 30.289 29.460 0.008 0.000 1.169 185 W HN 0.764 nan 8.180 nan 0.000 0.561 186 T N -1.361 113.291 114.554 0.163 0.000 3.054 186 T HA 0.325 4.676 4.350 0.001 0.000 0.255 186 T C 0.500 175.264 174.700 0.105 0.000 1.035 186 T CA -0.262 61.891 62.100 0.088 0.000 0.941 186 T CB 0.063 68.941 68.868 0.017 0.000 1.026 186 T HN 0.187 nan 8.240 nan 0.000 0.533 187 R N 0.401 120.996 120.500 0.158 0.000 2.888 187 R HA 0.532 4.872 4.340 0.001 0.000 0.266 187 R C -1.001 175.377 176.300 0.131 0.000 1.020 187 R CA -1.442 54.756 56.100 0.165 0.000 0.963 187 R CB 0.904 31.328 30.300 0.208 0.000 1.197 187 R HN 0.190 nan 8.270 nan 0.000 0.481 188 L N 5.019 126.310 121.223 0.115 0.000 2.628 188 L HA 0.092 4.432 4.340 0.001 0.000 0.274 188 L C -2.018 174.805 176.870 -0.078 0.000 1.209 188 L CA -0.367 54.450 54.840 -0.037 0.000 0.930 188 L CB 0.038 42.114 42.059 0.030 0.000 1.183 188 L HN 0.383 nan 8.230 nan 0.000 0.492 189 P HA 0.155 nan 4.420 nan 0.000 0.282 189 P C -1.230 175.858 177.300 -0.353 0.000 1.259 189 P CA -0.732 62.014 63.100 -0.590 0.000 0.826 189 P CB 0.916 31.913 31.700 -1.171 0.000 1.064 190 Q N 0.077 119.670 119.800 -0.345 0.000 2.394 190 Q HA 0.305 4.645 4.340 0.001 0.000 0.248 190 Q C 1.443 177.368 176.000 -0.124 0.000 0.992 190 Q CA 0.977 56.697 55.803 -0.139 0.000 0.888 190 Q CB 0.032 28.647 28.738 -0.205 0.000 1.257 190 Q HN 0.935 nan 8.270 nan 0.000 0.462 191 G N 1.404 110.189 108.800 -0.024 0.000 2.205 191 G HA2 -0.306 3.654 3.960 0.001 0.000 0.261 191 G HA3 -0.306 3.654 3.960 0.001 0.000 0.261 191 G C -0.233 174.725 174.900 0.097 0.000 0.980 191 G CA 0.198 45.309 45.100 0.019 0.000 0.632 191 G HN 0.507 nan 8.290 nan 0.000 0.533 192 F N 3.008 122.881 119.950 -0.129 0.000 2.420 192 F HA 0.516 5.044 4.527 0.001 0.000 0.352 192 F C 1.786 177.527 175.800 -0.098 0.000 1.108 192 F CA -1.033 56.917 58.000 -0.083 0.000 1.162 192 F CB 0.923 39.796 39.000 -0.213 0.000 1.118 192 F HN 0.243 nan 8.300 nan 0.000 0.510 193 K N 2.616 122.791 120.400 -0.375 0.000 2.160 193 K HA -0.207 4.113 4.320 0.001 0.000 0.206 193 K C 0.488 176.688 176.600 -0.666 0.000 1.047 193 K CA 1.994 58.019 56.287 -0.437 0.000 0.930 193 K CB -0.235 32.116 32.500 -0.249 0.000 0.720 193 K HN 0.478 nan 8.250 nan 0.000 0.450 194 N N 0.331 118.246 118.700 -1.308 0.000 2.280 194 N HA 0.079 4.819 4.740 0.001 0.000 0.192 194 N C 0.885 176.015 175.510 -0.634 0.000 1.109 194 N CA 0.289 52.821 53.050 -0.865 0.000 0.855 194 N CB 0.564 38.610 38.487 -0.734 0.000 0.974 194 N HN 0.183 nan 8.380 nan 0.000 0.482 195 S N 1.608 116.882 115.700 -0.710 0.000 2.359 195 S HA -0.070 4.400 4.470 0.001 0.000 0.224 195 S C -0.658 173.482 174.600 -0.768 0.000 1.035 195 S CA 1.230 58.963 58.200 -0.778 0.000 1.018 195 S CB -0.900 61.557 63.200 -1.239 0.000 0.876 195 S HN 0.310 nan 8.310 nan 0.000 0.448 196 P HA -0.053 nan 4.420 nan 0.000 0.214 196 P C 1.518 178.786 177.300 -0.053 0.000 1.163 196 P CA 1.388 64.435 63.100 -0.088 0.000 0.883 196 P CB -0.263 31.403 31.700 -0.055 0.000 0.788 197 T N -0.307 114.170 114.554 -0.128 0.000 2.746 197 T HA -0.089 4.262 4.350 0.001 0.000 0.267 197 T C 1.765 176.438 174.700 -0.045 0.000 1.039 197 T CA 1.087 63.137 62.100 -0.083 0.000 1.142 197 T CB -0.961 67.841 68.868 -0.111 0.000 0.866 197 T HN 0.034 nan 8.240 nan 0.000 0.444 198 L N -0.224 120.955 121.223 -0.073 0.000 2.083 198 L HA -0.026 4.315 4.340 0.001 0.000 0.209 198 L C 2.256 179.132 176.870 0.010 0.000 1.083 198 L CA 1.235 56.061 54.840 -0.025 0.000 0.752 198 L CB -0.502 41.550 42.059 -0.013 0.000 0.899 198 L HN 0.213 nan 8.230 nan 0.000 0.433 199 F N 1.173 121.087 119.950 -0.060 0.000 2.146 199 F HA -0.234 4.293 4.527 0.001 0.000 0.298 199 F C 2.181 178.002 175.800 0.035 0.000 1.096 199 F CA 1.893 59.919 58.000 0.044 0.000 1.275 199 F CB -0.167 38.943 39.000 0.183 0.000 1.008 199 F HN 0.082 nan 8.300 nan 0.000 0.480 200 D N 0.009 120.455 120.400 0.076 0.000 2.123 200 D HA -0.207 4.434 4.640 0.001 0.000 0.196 200 D C 2.052 178.363 176.300 0.017 0.000 0.992 200 D CA 1.830 55.847 54.000 0.030 0.000 0.833 200 D CB -0.103 40.746 40.800 0.082 0.000 0.954 200 D HN 0.479 nan 8.370 nan 0.000 0.455 201 E N -0.283 119.924 120.200 0.012 0.000 2.106 201 E HA -0.125 4.225 4.350 0.001 0.000 0.192 201 E C 2.121 178.708 176.600 -0.021 0.000 0.984 201 E CA 0.846 57.264 56.400 0.030 0.000 0.806 201 E CB -0.130 29.574 29.700 0.006 0.000 0.750 201 E HN 0.335 nan 8.360 nan 0.000 0.458 202 A N 1.255 124.002 122.820 -0.120 0.000 1.877 202 A HA -0.163 4.157 4.320 0.001 0.000 0.216 202 A C 2.160 179.627 177.584 -0.196 0.000 1.186 202 A CA 1.010 52.966 52.037 -0.135 0.000 0.620 202 A CB -0.510 18.400 19.000 -0.150 0.000 0.822 202 A HN 0.216 nan 8.150 nan 0.000 0.443 203 L N -0.935 120.019 121.223 -0.448 0.000 2.141 203 L HA -0.142 4.199 4.340 0.001 0.000 0.209 203 L C 2.302 178.997 176.870 -0.291 0.000 1.094 203 L CA 1.951 56.486 54.840 -0.510 0.000 0.763 203 L CB -0.763 40.836 42.059 -0.767 0.000 0.908 203 L HN 0.500 nan 8.230 nan 0.000 0.437 204 H N -0.088 118.880 119.070 -0.170 0.000 2.353 204 H HA -0.081 4.475 4.556 0.001 0.000 0.300 204 H C 2.373 177.673 175.328 -0.047 0.000 1.090 204 H CA 1.754 57.754 56.048 -0.082 0.000 1.327 204 H CB 0.160 29.889 29.762 -0.054 0.000 1.383 204 H HN 0.378 nan 8.280 nan 0.000 0.508 205 R N 0.233 120.776 120.500 0.071 0.000 2.081 205 R HA -0.105 4.235 4.340 0.001 0.000 0.235 205 R C 1.723 178.051 176.300 0.046 0.000 1.131 205 R CA 1.348 57.480 56.100 0.052 0.000 0.960 205 R CB -0.000 30.320 30.300 0.034 0.000 0.856 205 R HN 0.278 nan 8.270 nan 0.000 0.436 206 D N 0.380 120.796 120.400 0.026 0.000 2.269 206 D HA -0.040 4.601 4.640 0.001 0.000 0.208 206 D C 1.484 177.810 176.300 0.043 0.000 0.963 206 D CA 0.894 54.929 54.000 0.058 0.000 0.864 206 D CB 0.219 41.103 40.800 0.141 0.000 0.936 206 D HN 0.191 nan 8.370 nan 0.000 0.505 207 L N -0.007 121.216 121.223 -0.000 0.000 2.640 207 L HA 0.276 4.616 4.340 0.001 0.000 0.230 207 L C 2.106 179.058 176.870 0.138 0.000 1.123 207 L CA -0.137 54.722 54.840 0.032 0.000 0.900 207 L CB 0.137 42.137 42.059 -0.098 0.000 1.146 207 L HN -0.103 nan 8.230 nan 0.000 0.484 208 A N 0.759 123.648 122.820 0.114 0.000 1.883 208 A HA -0.302 4.018 4.320 0.001 0.000 0.217 208 A C 1.945 179.602 177.584 0.121 0.000 1.186 208 A CA 2.388 54.496 52.037 0.118 0.000 0.624 208 A CB -0.477 18.574 19.000 0.086 0.000 0.822 208 A HN 0.429 nan 8.150 nan 0.000 0.444 209 D N -1.601 118.871 120.400 0.120 0.000 2.117 209 D HA -0.176 4.465 4.640 0.001 0.000 0.197 209 D C 1.658 178.041 176.300 0.138 0.000 0.987 209 D CA 1.479 55.541 54.000 0.103 0.000 0.829 209 D CB -0.270 40.588 40.800 0.095 0.000 0.961 209 D HN 0.407 nan 8.370 nan 0.000 0.460 210 F N 1.173 121.167 119.950 0.074 0.000 2.126 210 F HA -0.112 4.415 4.527 0.001 0.000 0.299 210 F C 2.222 178.126 175.800 0.173 0.000 1.096 210 F CA 1.486 59.575 58.000 0.148 0.000 1.255 210 F CB -0.132 38.924 39.000 0.093 0.000 0.997 210 F HN -0.150 nan 8.300 nan 0.000 0.479 211 R N 0.360 120.985 120.500 0.208 0.000 2.096 211 R HA -0.140 4.200 4.340 0.001 0.000 0.235 211 R C 2.282 178.565 176.300 -0.028 0.000 1.127 211 R CA 1.982 58.133 56.100 0.086 0.000 0.968 211 R CB -0.542 29.846 30.300 0.147 0.000 0.861 211 R HN 0.398 nan 8.270 nan 0.000 0.440 212 I N 0.748 121.307 120.570 -0.018 0.000 2.315 212 I HA -0.230 3.940 4.170 0.001 0.000 0.248 212 I C 1.957 177.992 176.117 -0.137 0.000 1.117 212 I CA 1.030 62.299 61.300 -0.052 0.000 1.404 212 I CB -0.194 37.792 38.000 -0.023 0.000 1.071 212 I HN 0.152 nan 8.210 nan 0.000 0.419 213 Q N -0.086 119.580 119.800 -0.225 0.000 2.435 213 Q HA -0.003 4.338 4.340 0.001 0.000 0.207 213 Q C 0.254 175.791 176.000 -0.771 0.000 0.956 213 Q CA 0.995 56.534 55.803 -0.440 0.000 0.917 213 Q CB -0.027 28.434 28.738 -0.462 0.000 0.997 213 Q HN 0.611 nan 8.270 nan 0.000 0.497 214 H N -0.701 118.169 119.070 -0.334 0.000 2.379 214 H HA 0.220 4.776 4.556 0.001 0.000 0.229 214 H C -1.817 173.399 175.328 -0.187 0.000 1.423 214 H CA -1.643 54.213 56.048 -0.320 0.000 1.375 214 H CB 1.174 30.573 29.762 -0.605 0.000 1.592 214 H HN -0.002 nan 8.280 nan 0.000 0.507 215 P HA -0.115 nan 4.420 nan 0.000 0.219 215 P C 0.891 178.211 177.300 0.033 0.000 1.146 215 P CA 1.106 64.197 63.100 -0.014 0.000 0.808 215 P CB 0.479 32.163 31.700 -0.027 0.000 0.779 216 D N -1.369 119.065 120.400 0.057 0.000 2.349 216 D HA 0.072 4.712 4.640 0.001 0.000 0.224 216 D C 0.656 177.087 176.300 0.219 0.000 1.029 216 D CA 0.438 54.513 54.000 0.125 0.000 0.879 216 D CB -0.076 40.774 40.800 0.082 0.000 0.906 216 D HN 0.218 nan 8.370 nan 0.000 0.528 217 L N 0.761 122.069 121.223 0.142 0.000 2.344 217 L HA 0.350 4.691 4.340 0.001 0.000 0.272 217 L C -0.018 176.904 176.870 0.087 0.000 1.035 217 L CA -0.814 54.123 54.840 0.161 0.000 0.807 217 L CB 1.934 44.061 42.059 0.115 0.000 1.237 217 L HN -0.238 nan 8.230 nan 0.000 0.442 218 I N 3.440 124.045 120.570 0.058 0.000 2.354 218 I HA 0.329 4.500 4.170 0.001 0.000 0.292 218 I C -0.547 175.595 176.117 0.043 0.000 0.989 218 I CA -0.454 60.830 61.300 -0.026 0.000 1.188 218 I CB 1.696 39.604 38.000 -0.152 0.000 1.342 218 I HN 0.312 nan 8.210 nan 0.000 0.457 219 L N 8.291 129.548 121.223 0.057 0.000 2.343 219 L HA 0.539 4.879 4.340 0.001 0.000 0.278 219 L C -1.215 175.671 176.870 0.026 0.000 0.996 219 L CA -0.202 54.669 54.840 0.052 0.000 0.831 219 L CB 1.264 43.399 42.059 0.126 0.000 1.232 219 L HN 0.366 nan 8.230 nan 0.000 0.413 220 L N 5.154 126.366 121.223 -0.017 0.000 2.307 220 L HA 0.569 4.910 4.340 0.001 0.000 0.284 220 L C -0.372 176.548 176.870 0.082 0.000 1.023 220 L CA -0.515 54.350 54.840 0.042 0.000 0.810 220 L CB 1.564 43.637 42.059 0.024 0.000 1.231 220 L HN 0.606 nan 8.230 nan 0.000 0.423 221 Q N 2.919 122.792 119.800 0.122 0.000 2.330 221 Q HA 0.362 4.703 4.340 0.001 0.000 0.269 221 Q C -1.581 174.560 176.000 0.235 0.000 1.022 221 Q CA -0.640 55.216 55.803 0.089 0.000 0.796 221 Q CB 2.876 31.497 28.738 -0.195 0.000 1.271 221 Q HN 0.453 nan 8.270 nan 0.000 0.450 222 Y N 4.056 124.419 120.300 0.104 0.000 2.705 222 Y HA 0.271 4.821 4.550 0.001 0.000 0.355 222 Y C 0.152 176.094 175.900 0.070 0.000 1.039 222 Y CA -0.399 57.746 58.100 0.074 0.000 1.233 222 Y CB -0.112 38.348 38.460 0.001 0.000 1.103 222 Y HN 0.679 nan 8.280 nan 0.000 0.624 223 V N 1.064 120.917 119.914 -0.103 0.000 0.686 223 V HA -0.511 3.609 4.120 0.001 0.000 0.092 223 V C 1.208 177.402 176.094 0.167 0.000 0.856 223 V CA 2.184 64.511 62.300 0.045 0.000 3.113 223 V CB -1.036 30.701 31.823 -0.144 0.000 0.236 223 V HN 0.777 nan 8.190 nan 0.000 0.173 224 D N 0.814 121.198 120.400 -0.026 0.000 2.340 224 D HA 0.144 4.785 4.640 0.001 0.000 0.217 224 D C -0.026 176.272 176.300 -0.003 0.000 1.081 224 D CA 0.343 54.293 54.000 -0.083 0.000 0.842 224 D CB -0.195 40.383 40.800 -0.370 0.000 0.934 224 D HN 0.703 nan 8.370 nan 0.000 0.511 225 D N 1.113 121.566 120.400 0.089 0.000 2.349 225 D HA 0.314 4.954 4.640 0.001 0.000 0.232 225 D C 0.006 176.488 176.300 0.304 0.000 1.071 225 D CA -0.347 53.760 54.000 0.177 0.000 0.832 225 D CB 2.082 42.967 40.800 0.141 0.000 1.086 225 D HN 0.132 nan 8.370 nan 0.000 0.504 226 L N 1.941 123.290 121.223 0.211 0.000 2.334 226 L HA 0.522 4.862 4.340 0.001 0.000 0.276 226 L C -0.532 176.268 176.870 -0.117 0.000 1.014 226 L CA -0.977 53.904 54.840 0.069 0.000 0.815 226 L CB 2.299 44.319 42.059 -0.064 0.000 1.268 226 L HN 0.099 nan 8.230 nan 0.000 0.428 227 L N 4.269 125.283 121.223 -0.347 0.000 2.376 227 L HA 0.556 4.897 4.340 0.001 0.000 0.275 227 L C -1.573 175.148 176.870 -0.248 0.000 0.987 227 L CA -0.526 53.975 54.840 -0.566 0.000 0.828 227 L CB 1.927 43.244 42.059 -1.237 0.000 1.249 227 L HN 0.522 nan 8.230 nan 0.000 0.409 228 L N 5.015 126.162 121.223 -0.126 0.000 2.322 228 L HA 0.858 5.198 4.340 0.001 0.000 0.281 228 L C -0.547 176.381 176.870 0.097 0.000 1.014 228 L CA -0.025 54.811 54.840 -0.006 0.000 0.815 228 L CB 1.641 43.697 42.059 -0.005 0.000 1.247 228 L HN 0.778 nan 8.230 nan 0.000 0.421 229 A N 4.123 127.034 122.820 0.153 0.000 2.371 229 A HA 0.981 5.302 4.320 0.001 0.000 0.311 229 A C -0.961 176.804 177.584 0.302 0.000 1.068 229 A CA 0.010 52.205 52.037 0.265 0.000 0.744 229 A CB 1.432 20.628 19.000 0.326 0.000 1.239 229 A HN 1.050 nan 8.150 nan 0.000 0.435 230 A N 0.624 123.589 122.820 0.241 0.000 2.485 230 A HA 0.749 5.070 4.320 0.001 0.000 0.292 230 A C 0.927 178.503 177.584 -0.014 0.000 1.147 230 A CA 0.237 52.370 52.037 0.159 0.000 0.750 230 A CB 0.611 19.661 19.000 0.083 0.000 1.331 230 A HN 1.578 nan 8.150 nan 0.000 0.419 231 T N -1.800 112.612 114.554 -0.237 0.000 3.067 231 T HA 0.265 4.615 4.350 0.001 0.000 0.261 231 T C 0.704 175.372 174.700 -0.052 0.000 1.110 231 T CA 1.085 63.038 62.100 -0.245 0.000 1.113 231 T CB -0.601 68.063 68.868 -0.340 0.000 0.917 231 T HN 1.634 nan 8.240 nan 0.000 0.499 232 S N -0.755 114.846 115.700 -0.165 0.000 2.607 232 S HA 0.453 4.924 4.470 0.001 0.000 0.273 232 S C 0.557 174.595 174.600 -0.937 0.000 1.148 232 S CA -0.700 57.206 58.200 -0.490 0.000 0.833 232 S CB 2.131 65.141 63.200 -0.317 0.000 1.130 232 S HN 0.168 nan 8.310 nan 0.000 0.470 233 E N -0.169 119.012 120.200 -1.699 0.000 2.077 233 E HA -0.180 4.171 4.350 0.001 0.000 0.193 233 E C 1.754 178.021 176.600 -0.555 0.000 0.989 233 E CA 1.414 56.905 56.400 -1.516 0.000 0.800 233 E CB -0.207 28.483 29.700 -1.683 0.000 0.746 233 E HN 0.580 nan 8.360 nan 0.000 0.452 234 L N 1.662 122.638 121.223 -0.411 0.000 2.012 234 L HA -0.193 4.147 4.340 0.001 0.000 0.210 234 L C 1.653 178.458 176.870 -0.108 0.000 1.073 234 L CA 2.208 56.935 54.840 -0.187 0.000 0.748 234 L CB -0.590 41.379 42.059 -0.150 0.000 0.891 234 L HN 0.092 nan 8.230 nan 0.000 0.431 235 D N -1.231 119.089 120.400 -0.133 0.000 2.144 235 D HA -0.221 4.420 4.640 0.001 0.000 0.199 235 D C 2.365 178.662 176.300 -0.006 0.000 0.984 235 D CA 1.429 55.397 54.000 -0.053 0.000 0.834 235 D CB -0.578 40.184 40.800 -0.063 0.000 0.955 235 D HN 0.539 nan 8.370 nan 0.000 0.465 236 C N 0.456 119.738 119.300 -0.029 0.000 2.440 236 C HA -0.064 4.396 4.460 0.001 0.000 0.278 236 C C 2.527 177.576 174.990 0.099 0.000 1.295 236 C CA 0.658 59.705 59.018 0.048 0.000 1.738 236 C CB -0.906 26.890 27.740 0.092 0.000 1.987 236 C HN 0.314 nan 8.230 nan 0.000 0.492 237 Q N -0.194 119.683 119.800 0.128 0.000 2.050 237 Q HA -0.225 4.115 4.340 0.001 0.000 0.202 237 Q C 2.355 178.553 176.000 0.330 0.000 0.980 237 Q CA 1.865 57.873 55.803 0.342 0.000 0.840 237 Q CB -0.200 28.693 28.738 0.259 0.000 0.898 237 Q HN 0.743 nan 8.270 nan 0.000 0.424 238 Q N -0.466 119.433 119.800 0.165 0.000 2.119 238 Q HA -0.098 4.242 4.340 0.001 0.000 0.201 238 Q C 2.153 178.225 176.000 0.119 0.000 0.972 238 Q CA 1.175 57.062 55.803 0.140 0.000 0.847 238 Q CB -0.214 28.578 28.738 0.090 0.000 0.903 238 Q HN 0.463 nan 8.270 nan 0.000 0.433 239 G N 0.331 109.176 108.800 0.075 0.000 2.408 239 G HA2 -0.219 3.741 3.960 0.001 0.000 0.217 239 G HA3 -0.219 3.741 3.960 0.001 0.000 0.217 239 G C 1.384 176.315 174.900 0.052 0.000 1.150 239 G CA 1.221 46.325 45.100 0.005 0.000 0.776 239 G HN 0.245 nan 8.290 nan 0.000 0.542 240 T N 0.611 115.211 114.554 0.076 0.000 2.821 240 T HA -0.048 4.302 4.350 0.001 0.000 0.267 240 T C 2.489 177.193 174.700 0.007 0.000 1.046 240 T CA 0.920 63.016 62.100 -0.007 0.000 1.139 240 T CB -0.104 68.688 68.868 -0.127 0.000 0.871 240 T HN 0.251 nan 8.240 nan 0.000 0.454 241 R N 1.068 121.697 120.500 0.214 0.000 2.073 241 R HA 0.013 4.354 4.340 0.001 0.000 0.234 241 R C 2.853 179.079 176.300 -0.124 0.000 1.134 241 R CA 1.374 57.509 56.100 0.059 0.000 0.952 241 R CB -0.535 29.983 30.300 0.363 0.000 0.850 241 R HN 0.360 nan 8.270 nan 0.000 0.433 242 A N 1.313 124.159 122.820 0.044 0.000 1.902 242 A HA -0.159 4.161 4.320 0.001 0.000 0.217 242 A C 2.105 179.717 177.584 0.048 0.000 1.181 242 A CA 1.087 53.194 52.037 0.117 0.000 0.623 242 A CB -0.452 18.639 19.000 0.151 0.000 0.818 242 A HN 0.224 nan 8.150 nan 0.000 0.443 243 L N -0.262 120.902 121.223 -0.099 0.000 2.056 243 L HA -0.065 4.275 4.340 0.001 0.000 0.207 243 L C 2.286 178.904 176.870 -0.419 0.000 1.078 243 L CA 1.592 56.139 54.840 -0.488 0.000 0.749 243 L CB -0.512 41.190 42.059 -0.595 0.000 0.901 243 L HN 0.401 nan 8.230 nan 0.000 0.433 244 L N -0.985 119.953 121.223 -0.475 0.000 2.046 244 L HA -0.225 4.116 4.340 0.001 0.000 0.208 244 L C 2.640 179.252 176.870 -0.430 0.000 1.077 244 L CA 1.436 55.910 54.840 -0.609 0.000 0.747 244 L CB -0.589 40.877 42.059 -0.988 0.000 0.896 244 L HN 0.373 nan 8.230 nan 0.000 0.432 245 Q N -0.063 119.534 119.800 -0.338 0.000 2.050 245 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 245 Q C 2.063 178.059 176.000 -0.008 0.000 0.980 245 Q CA 2.547 58.338 55.803 -0.020 0.000 0.840 245 Q CB -0.388 28.431 28.738 0.134 0.000 0.898 245 Q HN 0.344 nan 8.270 nan 0.000 0.424 246 T N 0.807 115.343 114.554 -0.031 0.000 2.708 246 T HA -0.085 4.266 4.350 0.001 0.000 0.266 246 T C 1.740 176.431 174.700 -0.014 0.000 1.037 246 T CA 1.341 63.444 62.100 0.005 0.000 1.146 246 T CB -0.289 68.589 68.868 0.017 0.000 0.865 246 T HN 0.215 nan 8.240 nan 0.000 0.435 247 L N 0.619 121.786 121.223 -0.094 0.000 2.012 247 L HA -0.049 4.291 4.340 0.001 0.000 0.210 247 L C 3.009 179.910 176.870 0.051 0.000 1.073 247 L CA 1.485 56.322 54.840 -0.006 0.000 0.748 247 L CB -0.962 41.020 42.059 -0.128 0.000 0.891 247 L HN 0.366 nan 8.230 nan 0.000 0.431 248 G N -0.398 108.382 108.800 -0.034 0.000 2.418 248 G HA2 -0.339 3.621 3.960 0.001 0.000 0.217 248 G HA3 -0.339 3.621 3.960 0.001 0.000 0.217 248 G C 1.347 176.256 174.900 0.014 0.000 1.158 248 G CA 1.081 46.174 45.100 -0.011 0.000 0.771 248 G HN 0.378 nan 8.290 nan 0.000 0.545 249 N N 0.169 118.885 118.700 0.027 0.000 2.166 249 N HA -0.009 4.732 4.740 0.001 0.000 0.186 249 N C 2.120 177.640 175.510 0.016 0.000 1.019 249 N CA 0.767 53.836 53.050 0.031 0.000 0.856 249 N CB -0.266 38.251 38.487 0.049 0.000 0.993 249 N HN 0.322 nan 8.380 nan 0.000 0.426 250 L N -1.484 119.758 121.223 0.032 0.000 2.376 250 L HA 0.169 4.510 4.340 0.001 0.000 0.219 250 L C 1.310 178.069 176.870 -0.185 0.000 1.133 250 L CA 0.701 55.543 54.840 0.002 0.000 0.816 250 L CB -0.224 41.938 42.059 0.172 0.000 0.933 250 L HN 0.462 nan 8.230 nan 0.000 0.449 251 G N -1.976 106.731 108.800 -0.156 0.000 2.163 251 G HA2 -0.255 3.706 3.960 0.001 0.000 0.213 251 G HA3 -0.255 3.706 3.960 0.001 0.000 0.213 251 G C -0.108 174.619 174.900 -0.288 0.000 0.991 251 G CA -0.598 44.366 45.100 -0.226 0.000 0.653 251 G HN 0.157 nan 8.290 nan 0.000 0.518 252 Y N 0.403 120.719 120.300 0.026 0.000 2.374 252 Y HA 0.833 5.383 4.550 0.001 0.000 0.322 252 Y C 0.997 176.901 175.900 0.006 0.000 1.275 252 Y CA -0.728 57.397 58.100 0.042 0.000 1.307 252 Y CB 0.862 39.344 38.460 0.037 0.000 1.282 252 Y HN 0.005 nan 8.280 nan 0.000 0.509 253 R N 1.051 121.664 120.500 0.190 0.000 2.514 253 R HA 0.686 5.026 4.340 0.001 0.000 0.296 253 R C -1.150 175.207 176.300 0.096 0.000 1.012 253 R CA -1.054 55.109 56.100 0.105 0.000 0.897 253 R CB 1.692 32.059 30.300 0.112 0.000 1.184 253 R HN 0.760 nan 8.270 nan 0.000 0.440 254 A N 1.382 124.241 122.820 0.066 0.000 2.295 254 A HA 0.463 4.784 4.320 0.001 0.000 0.318 254 A C 0.021 177.811 177.584 0.343 0.000 1.134 254 A CA -0.443 51.671 52.037 0.128 0.000 0.827 254 A CB 1.230 20.229 19.000 -0.003 0.000 1.136 254 A HN 0.551 nan 8.150 nan 0.000 0.493 255 S N 0.983 116.845 115.700 0.269 0.000 2.422 255 S HA 0.388 4.858 4.470 0.001 0.000 0.283 255 S C 1.170 175.909 174.600 0.232 0.000 1.163 255 S CA -0.063 58.268 58.200 0.218 0.000 1.054 255 S CB 0.337 63.593 63.200 0.093 0.000 0.967 255 S HN 1.270 nan 8.310 nan 0.000 0.499 256 A N 6.246 129.121 122.820 0.091 0.000 1.968 256 A HA 0.001 4.322 4.320 0.001 0.000 0.217 256 A C 2.233 179.640 177.584 -0.294 0.000 1.169 256 A CA 0.869 52.602 52.037 -0.507 0.000 0.638 256 A CB -0.446 18.054 19.000 -0.834 0.000 0.812 256 A HN 0.746 nan 8.150 nan 0.000 0.446 257 K N 0.510 120.831 120.400 -0.132 0.000 2.097 257 K HA -0.111 4.210 4.320 0.001 0.000 0.206 257 K C 1.284 177.845 176.600 -0.064 0.000 1.049 257 K CA 1.732 57.965 56.287 -0.089 0.000 0.933 257 K CB -0.184 32.289 32.500 -0.045 0.000 0.717 257 K HN 0.510 nan 8.250 nan 0.000 0.442 258 K N -0.059 120.321 120.400 -0.033 0.000 2.374 258 K HA 0.188 4.509 4.320 0.001 0.000 0.196 258 K C 0.299 176.896 176.600 -0.004 0.000 1.023 258 K CA -0.066 56.213 56.287 -0.014 0.000 1.103 258 K CB 0.600 33.101 32.500 0.002 0.000 0.848 258 K HN 0.070 nan 8.250 nan 0.000 0.528 259 A N 1.930 124.745 122.820 -0.009 0.000 2.540 259 A HA -0.005 4.316 4.320 0.001 0.000 0.239 259 A C -0.392 177.173 177.584 -0.032 0.000 1.061 259 A CA 0.371 52.418 52.037 0.015 0.000 0.758 259 A CB 0.106 19.138 19.000 0.054 0.000 0.991 259 A HN 0.249 nan 8.150 nan 0.000 0.502 260 Q N 1.682 121.468 119.800 -0.024 0.000 2.381 260 Q HA 0.493 4.834 4.340 0.001 0.000 0.263 260 Q C -1.205 174.752 176.000 -0.072 0.000 1.030 260 Q CA 0.056 55.838 55.803 -0.035 0.000 0.772 260 Q CB 1.630 30.366 28.738 -0.004 0.000 1.232 260 Q HN 0.714 nan 8.270 nan 0.000 0.476 261 I N 1.263 121.751 120.570 -0.136 0.000 2.339 261 I HA 0.208 4.379 4.170 0.001 0.000 0.290 261 I C 0.035 176.085 176.117 -0.113 0.000 0.994 261 I CA -0.851 60.292 61.300 -0.261 0.000 1.191 261 I CB 1.531 39.135 38.000 -0.660 0.000 1.343 261 I HN 0.761 nan 8.210 nan 0.000 0.458 262 C N 4.966 124.247 119.300 -0.031 0.000 3.514 262 C HA -0.153 4.307 4.460 0.001 0.000 0.286 262 C C 0.371 175.527 174.990 0.277 0.000 1.302 262 C CA 0.213 59.342 59.018 0.184 0.000 2.239 262 C CB -2.603 25.258 27.740 0.202 0.000 1.429 262 C HN 0.670 nan 8.230 nan 0.000 0.565 263 Q N -0.076 119.812 119.800 0.146 0.000 2.348 263 Q HA 0.381 4.722 4.340 0.001 0.000 0.271 263 Q C 0.646 176.540 176.000 -0.177 0.000 1.067 263 Q CA -0.583 55.232 55.803 0.020 0.000 0.839 263 Q CB 1.388 30.145 28.738 0.030 0.000 1.354 263 Q HN 0.561 nan 8.270 nan 0.000 0.447 264 K N 0.346 120.501 120.400 -0.409 0.000 2.404 264 K HA 0.057 4.377 4.320 0.001 0.000 0.194 264 K C 0.245 176.761 176.600 -0.140 0.000 1.023 264 K CA 0.277 56.222 56.287 -0.570 0.000 1.094 264 K CB 0.737 32.764 32.500 -0.789 0.000 0.841 264 K HN 0.449 nan 8.250 nan 0.000 0.523 265 Q N 1.403 121.190 119.800 -0.022 0.000 2.275 265 Q HA 0.304 4.644 4.340 0.001 0.000 0.266 265 Q C -1.509 174.524 176.000 0.054 0.000 1.002 265 Q CA -0.615 55.212 55.803 0.041 0.000 0.761 265 Q CB 1.916 30.646 28.738 -0.014 0.000 1.255 265 Q HN 0.019 nan 8.270 nan 0.000 0.446 266 V N 0.109 120.049 119.914 0.043 0.000 3.114 266 V HA 0.666 4.787 4.120 0.001 0.000 0.308 266 V C -1.458 174.631 176.094 -0.008 0.000 1.168 266 V CA -1.126 61.180 62.300 0.009 0.000 1.015 266 V CB 2.192 34.015 31.823 0.000 0.000 1.050 266 V HN 0.699 nan 8.190 nan 0.000 0.433 267 K N 2.263 122.674 120.400 0.018 0.000 2.240 267 K HA 0.617 4.938 4.320 0.001 0.000 0.271 267 K C -1.775 174.889 176.600 0.106 0.000 1.018 267 K CA -0.397 55.911 56.287 0.036 0.000 0.874 267 K CB 1.512 34.019 32.500 0.012 0.000 1.098 267 K HN 0.782 nan 8.250 nan 0.000 0.458 268 Y N 3.367 123.634 120.300 -0.056 0.000 2.361 268 Y HA 0.195 4.745 4.550 0.001 0.000 0.328 268 Y C -0.099 175.798 175.900 -0.005 0.000 1.044 268 Y CA -1.129 56.935 58.100 -0.060 0.000 1.085 268 Y CB 0.798 39.183 38.460 -0.124 0.000 1.194 268 Y HN 0.614 nan 8.280 nan 0.000 0.438 269 L N 6.428 127.357 121.223 -0.491 0.000 3.678 269 L HA -0.334 4.007 4.340 0.001 0.000 0.425 269 L C 1.113 177.873 176.870 -0.184 0.000 1.240 269 L CA 1.191 55.769 54.840 -0.436 0.000 0.876 269 L CB -1.739 39.922 42.059 -0.665 0.000 1.766 269 L HN 1.216 nan 8.230 nan 0.000 0.917 270 G N -2.437 106.263 108.800 -0.166 0.000 2.205 270 G HA2 -0.346 3.615 3.960 0.001 0.000 0.261 270 G HA3 -0.346 3.615 3.960 0.001 0.000 0.261 270 G C -0.001 174.735 174.900 -0.274 0.000 0.980 270 G CA 0.524 45.486 45.100 -0.231 0.000 0.632 270 G HN 0.450 nan 8.290 nan 0.000 0.533 271 Y N -0.962 119.266 120.300 -0.120 0.000 2.419 271 Y HA 0.698 5.249 4.550 0.001 0.000 0.328 271 Y C 0.324 176.181 175.900 -0.070 0.000 1.162 271 Y CA -1.152 56.894 58.100 -0.091 0.000 1.174 271 Y CB 1.606 40.004 38.460 -0.103 0.000 1.228 271 Y HN 0.188 nan 8.280 nan 0.000 0.473 272 L N 3.870 125.157 121.223 0.107 0.000 2.276 272 L HA 0.467 4.808 4.340 0.001 0.000 0.286 272 L C -1.396 175.487 176.870 0.021 0.000 1.024 272 L CA -0.438 54.425 54.840 0.038 0.000 0.826 272 L CB 0.252 42.319 42.059 0.014 0.000 1.211 272 L HN 0.496 nan 8.230 nan 0.000 0.422 273 L N 5.936 127.136 121.223 -0.038 0.000 2.283 273 L HA 0.479 4.820 4.340 0.001 0.000 0.287 273 L C -0.009 176.862 176.870 0.001 0.000 1.073 273 L CA -0.200 54.581 54.840 -0.099 0.000 0.822 273 L CB 0.412 42.239 42.059 -0.386 0.000 1.186 273 L HN 0.646 nan 8.230 nan 0.000 0.436 274 K N 3.527 123.941 120.400 0.024 0.000 2.525 274 K HA 0.224 4.544 4.320 0.001 0.000 0.254 274 K C -0.478 176.134 176.600 0.020 0.000 0.934 274 K CA -0.565 55.740 56.287 0.031 0.000 0.802 274 K CB 1.422 33.926 32.500 0.007 0.000 1.295 274 K HN 0.591 nan 8.250 nan 0.000 0.433 275 E N 1.989 122.191 120.200 0.004 0.000 2.328 275 E HA -0.275 4.075 4.350 0.001 0.000 0.233 275 E C 0.479 177.085 176.600 0.010 0.000 1.219 275 E CA 0.762 57.157 56.400 -0.009 0.000 0.717 275 E CB -1.597 28.096 29.700 -0.012 0.000 1.210 275 E HN 1.122 nan 8.360 nan 0.000 0.381 276 G N -0.452 108.373 108.800 0.042 0.000 2.175 276 G HA2 -0.392 3.568 3.960 0.001 0.000 0.265 276 G HA3 -0.392 3.568 3.960 0.001 0.000 0.265 276 G C 0.196 175.103 174.900 0.011 0.000 0.979 276 G CA 0.893 46.021 45.100 0.047 0.000 0.663 276 G HN 0.282 nan 8.290 nan 0.000 0.533 277 Q N -0.272 119.530 119.800 0.004 0.000 2.259 277 Q HA 0.787 5.128 4.340 0.001 0.000 0.246 277 Q C 1.013 176.992 176.000 -0.036 0.000 0.920 277 Q CA -0.039 55.757 55.803 -0.013 0.000 0.895 277 Q CB 0.615 29.354 28.738 0.000 0.000 1.220 277 Q HN 0.553 nan 8.270 nan 0.000 0.439 278 R N 0.000 120.466 120.500 -0.056 0.000 2.786 278 R HA 0.000 4.340 4.340 0.001 0.000 0.208 278 R CA 0.000 56.036 56.100 -0.107 0.000 0.921 278 R CB 0.000 30.315 30.300 0.025 0.000 0.687 278 R HN 0.000 nan 8.270 nan 0.000 0.535