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 2j5q_1_C DATA FIRST_RESID 22 DATA SEQUENCE TKVSVVGAGT VGAAAGYNIA LRDIADEVVF VDDKEDDTVG QAADTNHGIA DATA SEQUENCE YDSNTRVRQG XXGYEDTAGS DVVVITAGIP RQXPGQTRID LAGDNAPIME DATA SEQUENCE DIQSSLDEHN DYISLTTSNP VDLLNRHLYE AGDRSREQVI GFGGRLDSAR DATA SEQUENCE FRYVLSEEFD APVQNVEGTI LGEHGDAQVP VFSKVRVDTD PXXXXXXEFS DATA SEQUENCE GDEKEQLLGD LQESAMDVIE RKGATEWGPA RGVAHMVEAI LHDTGEVLPA DATA SEQUENCE SVKLEGEFGX HEDTAFGVPV RLGSNGVEXE IVEWDLDDYE QDLMADAAEK DATA SEQUENCE LSDQYDKIS 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.721 174.700 0.034 0.000 1.109 22 T CA 0.000 62.123 62.100 0.038 0.000 1.349 22 T CB 0.000 68.899 68.868 0.052 0.000 0.612 23 K N 2.684 123.105 120.400 0.036 0.000 2.316 23 K HA 0.771 5.077 4.320 -0.024 0.000 0.251 23 K C -1.472 175.152 176.600 0.041 0.000 0.934 23 K CA -0.863 55.443 56.287 0.031 0.000 0.802 23 K CB 2.261 34.773 32.500 0.021 0.000 1.171 23 K HN 0.588 nan 8.250 nan 0.000 0.426 24 V N 2.288 122.228 119.914 0.043 0.000 2.604 24 V HA 0.386 4.492 4.120 -0.024 0.000 0.305 24 V C -0.610 175.524 176.094 0.066 0.000 1.043 24 V CA -0.706 61.627 62.300 0.055 0.000 0.888 24 V CB 1.918 33.775 31.823 0.057 0.000 0.995 24 V HN 0.833 nan 8.190 nan 0.000 0.429 25 S N 2.680 118.417 115.700 0.061 0.000 2.578 25 S HA 0.776 5.231 4.470 -0.024 0.000 0.301 25 S C -0.694 173.947 174.600 0.068 0.000 1.091 25 S CA -0.589 57.653 58.200 0.070 0.000 1.032 25 S CB 2.031 65.253 63.200 0.036 0.000 1.064 25 S HN 0.462 nan 8.310 nan 0.000 0.508 26 V N 2.836 122.793 119.914 0.072 0.000 2.443 26 V HA 0.399 4.505 4.120 -0.024 0.000 0.293 26 V C -0.723 175.347 176.094 -0.039 0.000 1.021 26 V CA -0.668 61.625 62.300 -0.012 0.000 0.848 26 V CB 1.636 33.385 31.823 -0.123 0.000 0.998 26 V HN 0.678 nan 8.190 nan 0.000 0.424 27 V N 3.636 123.540 119.914 -0.018 0.000 2.350 27 V HA 0.881 4.986 4.120 -0.024 0.000 0.276 27 V C 0.651 176.723 176.094 -0.036 0.000 1.028 27 V CA 0.228 62.520 62.300 -0.013 0.000 0.860 27 V CB 0.940 32.815 31.823 0.086 0.000 0.990 27 V HN 1.263 nan 8.190 nan 0.000 0.453 28 G N 4.164 112.922 108.800 -0.071 0.000 3.017 28 G HA2 0.343 4.289 3.960 -0.024 0.000 0.680 28 G HA3 0.343 4.289 3.960 -0.024 0.000 0.680 28 G C 0.565 175.382 174.900 -0.138 0.000 1.179 28 G CA -0.365 44.690 45.100 -0.076 0.000 1.142 28 G HN 1.924 nan 8.290 nan 0.000 0.489 29 A N -0.271 122.471 122.820 -0.130 0.000 3.148 29 A HA -0.022 4.284 4.320 -0.024 0.000 0.282 29 A C 2.461 179.997 177.584 -0.080 0.000 1.043 29 A CA 3.130 55.119 52.037 -0.079 0.000 1.128 29 A CB -0.996 17.978 19.000 -0.044 0.000 0.692 29 A HN 2.605 nan 8.150 nan 0.000 0.419 30 G N -3.272 105.471 108.800 -0.095 0.000 2.588 30 G HA2 0.412 4.358 3.960 -0.024 0.000 0.281 30 G HA3 0.412 4.358 3.960 -0.024 0.000 0.281 30 G C 0.871 175.711 174.900 -0.099 0.000 1.236 30 G CA 0.571 45.621 45.100 -0.083 0.000 0.969 30 G HN 0.331 nan 8.290 nan 0.000 0.504 31 T N -0.197 114.300 114.554 -0.095 0.000 2.588 31 T HA -0.167 4.169 4.350 -0.024 0.000 0.261 31 T C 2.657 177.278 174.700 -0.132 0.000 1.069 31 T CA 1.748 63.776 62.100 -0.120 0.000 1.172 31 T CB -0.404 68.387 68.868 -0.129 0.000 0.863 31 T HN 0.159 nan 8.240 nan 0.000 0.408 32 V N 1.442 121.285 119.914 -0.117 0.000 2.343 32 V HA -0.101 4.005 4.120 -0.024 0.000 0.247 32 V C 2.872 178.889 176.094 -0.129 0.000 1.051 32 V CA 1.908 64.138 62.300 -0.116 0.000 1.036 32 V CB -1.562 30.203 31.823 -0.096 0.000 0.654 32 V HN 0.641 nan 8.190 nan 0.000 0.451 33 G N -0.106 108.609 108.800 -0.142 0.000 2.476 33 G HA2 -0.266 3.680 3.960 -0.024 0.000 0.218 33 G HA3 -0.266 3.680 3.960 -0.024 0.000 0.218 33 G C 1.763 176.493 174.900 -0.283 0.000 1.164 33 G CA 1.304 46.285 45.100 -0.199 0.000 0.768 33 G HN 0.631 nan 8.290 nan 0.000 0.560 34 A N 1.055 123.731 122.820 -0.239 0.000 1.873 34 A HA 0.321 4.626 4.320 -0.024 0.000 0.215 34 A C 2.824 180.375 177.584 -0.055 0.000 1.186 34 A CA 2.303 54.205 52.037 -0.225 0.000 0.616 34 A CB -0.827 18.104 19.000 -0.114 0.000 0.823 34 A HN 0.856 nan 8.150 nan 0.000 0.442 35 A N -0.364 122.458 122.820 0.002 0.000 1.969 35 A HA 0.237 4.543 4.320 -0.024 0.000 0.218 35 A C 2.423 180.093 177.584 0.144 0.000 1.169 35 A CA 1.856 53.989 52.037 0.161 0.000 0.635 35 A CB -0.798 18.272 19.000 0.116 0.000 0.810 35 A HN 0.965 nan 8.150 nan 0.000 0.445 36 A N -0.379 122.441 122.820 0.001 0.000 1.897 36 A HA 0.210 4.516 4.320 -0.024 0.000 0.215 36 A C 2.390 179.969 177.584 -0.007 0.000 1.181 36 A CA 1.695 53.708 52.037 -0.038 0.000 0.620 36 A CB -1.341 17.584 19.000 -0.124 0.000 0.821 36 A HN 0.658 nan 8.150 nan 0.000 0.443 37 G N -1.036 107.735 108.800 -0.047 0.000 2.491 37 G HA2 -0.334 3.612 3.960 -0.024 0.000 0.218 37 G HA3 -0.334 3.612 3.960 -0.024 0.000 0.218 37 G C 1.579 176.660 174.900 0.303 0.000 1.180 37 G CA 1.438 46.583 45.100 0.075 0.000 0.774 37 G HN 0.618 nan 8.290 nan 0.000 0.562 38 Y N 1.960 122.378 120.300 0.196 0.000 2.181 38 Y HA -0.105 4.431 4.550 -0.023 0.000 0.288 38 Y C 2.609 178.574 175.900 0.108 0.000 1.146 38 Y CA 1.971 60.175 58.100 0.173 0.000 1.164 38 Y CB -0.445 38.107 38.460 0.152 0.000 0.982 38 Y HN 0.153 nan 8.280 nan 0.000 0.515 39 N N 0.469 119.056 118.700 -0.187 0.000 2.223 39 N HA -0.175 4.550 4.740 -0.024 0.000 0.185 39 N C 1.928 177.332 175.510 -0.175 0.000 1.016 39 N CA 1.778 54.662 53.050 -0.277 0.000 0.863 39 N CB -0.202 38.238 38.487 -0.078 0.000 0.983 39 N HN 0.453 nan 8.380 nan 0.000 0.429 40 I N 1.084 121.610 120.570 -0.073 0.000 2.286 40 I HA -0.187 3.969 4.170 -0.024 0.000 0.245 40 I C 2.333 178.423 176.117 -0.045 0.000 1.104 40 I CA 0.741 62.016 61.300 -0.042 0.000 1.397 40 I CB -0.107 37.898 38.000 0.009 0.000 1.072 40 I HN 0.041 nan 8.210 nan 0.000 0.417 41 A N 0.235 123.042 122.820 -0.021 0.000 1.968 41 A HA -0.170 4.136 4.320 -0.024 0.000 0.217 41 A C 2.188 179.732 177.584 -0.066 0.000 1.169 41 A CA 1.096 53.125 52.037 -0.013 0.000 0.638 41 A CB -0.691 18.337 19.000 0.047 0.000 0.812 41 A HN 0.366 nan 8.150 nan 0.000 0.446 42 L N -0.134 120.979 121.223 -0.184 0.000 2.079 42 L HA -0.150 4.176 4.340 -0.024 0.000 0.210 42 L C 2.241 179.047 176.870 -0.107 0.000 1.081 42 L CA 1.751 56.472 54.840 -0.199 0.000 0.752 42 L CB -0.480 41.323 42.059 -0.426 0.000 0.896 42 L HN 0.232 nan 8.230 nan 0.000 0.433 43 R N -0.115 120.321 120.500 -0.107 0.000 2.193 43 R HA -0.109 4.217 4.340 -0.024 0.000 0.229 43 R C 0.375 176.653 176.300 -0.036 0.000 1.110 43 R CA 0.791 56.847 56.100 -0.073 0.000 0.988 43 R CB -1.297 28.948 30.300 -0.091 0.000 0.871 43 R HN 0.450 nan 8.270 nan 0.000 0.458 44 D N 0.170 120.556 120.400 -0.023 0.000 2.746 44 D HA -0.159 4.467 4.640 -0.024 0.000 0.241 44 D C 0.648 176.967 176.300 0.033 0.000 1.140 44 D CA 0.713 54.719 54.000 0.011 0.000 0.707 44 D CB -1.055 39.761 40.800 0.027 0.000 1.034 44 D HN 0.549 nan 8.370 nan 0.000 0.423 45 I N -3.253 117.313 120.570 -0.007 0.000 4.187 45 I HA 0.504 4.660 4.170 -0.024 0.000 0.326 45 I C 0.796 176.942 176.117 0.050 0.000 1.302 45 I CA -0.143 61.144 61.300 -0.022 0.000 1.196 45 I CB 0.516 38.363 38.000 -0.255 0.000 1.095 45 I HN 0.196 nan 8.210 nan 0.000 0.411 46 A N 1.226 124.065 122.820 0.031 0.000 2.401 46 A HA 0.476 4.782 4.320 -0.024 0.000 0.310 46 A C -0.094 177.508 177.584 0.030 0.000 1.075 46 A CA -0.499 51.561 52.037 0.038 0.000 0.746 46 A CB 1.142 20.159 19.000 0.028 0.000 1.277 46 A HN 0.126 nan 8.150 nan 0.000 0.425 47 D N 0.658 121.075 120.400 0.029 0.000 2.183 47 D HA -0.026 4.600 4.640 -0.024 0.000 0.203 47 D C 0.323 176.624 176.300 0.002 0.000 0.969 47 D CA 1.622 55.632 54.000 0.016 0.000 0.842 47 D CB 0.378 41.187 40.800 0.015 0.000 0.957 47 D HN 0.829 nan 8.370 nan 0.000 0.484 48 E N -0.399 119.803 120.200 0.002 0.000 2.366 48 E HA 0.529 4.865 4.350 -0.024 0.000 0.278 48 E C -1.386 175.211 176.600 -0.005 0.000 0.923 48 E CA -0.866 55.526 56.400 -0.014 0.000 0.761 48 E CB 2.443 32.132 29.700 -0.019 0.000 1.231 48 E HN -0.279 nan 8.360 nan 0.000 0.443 49 V N 1.764 121.662 119.914 -0.026 0.000 2.588 49 V HA 0.344 4.450 4.120 -0.024 0.000 0.304 49 V C -0.584 175.499 176.094 -0.017 0.000 1.042 49 V CA -0.865 61.447 62.300 0.019 0.000 0.877 49 V CB 1.821 33.687 31.823 0.071 0.000 0.996 49 V HN 0.614 nan 8.190 nan 0.000 0.425 50 V N 5.049 125.002 119.914 0.065 0.000 2.398 50 V HA 0.499 4.605 4.120 -0.024 0.000 0.286 50 V C -0.667 175.580 176.094 0.256 0.000 1.026 50 V CA -0.478 61.857 62.300 0.059 0.000 0.868 50 V CB 1.534 33.367 31.823 0.015 0.000 0.982 50 V HN 0.610 nan 8.190 nan 0.000 0.443 51 F N 4.469 124.389 119.950 -0.051 0.000 2.405 51 F HA 0.577 5.090 4.527 -0.024 0.000 0.355 51 F C 0.201 175.948 175.800 -0.088 0.000 1.121 51 F CA -0.971 56.995 58.000 -0.056 0.000 1.112 51 F CB 1.545 40.518 39.000 -0.044 0.000 1.126 51 F HN 0.130 nan 8.300 nan 0.000 0.481 52 V N 4.338 124.277 119.914 0.043 0.000 2.680 52 V HA 0.541 4.647 4.120 -0.024 0.000 0.309 52 V C -0.263 175.757 176.094 -0.122 0.000 1.052 52 V CA -0.467 61.772 62.300 -0.101 0.000 0.908 52 V CB 2.125 33.816 31.823 -0.220 0.000 1.001 52 V HN 0.752 nan 8.190 nan 0.000 0.431 53 D N 0.587 120.902 120.400 -0.142 0.000 4.892 53 D HA 0.040 4.666 4.640 -0.024 0.000 0.286 53 D C 0.894 177.132 176.300 -0.103 0.000 1.827 53 D CA 0.886 54.824 54.000 -0.104 0.000 1.031 53 D CB 0.735 41.495 40.800 -0.065 0.000 1.740 53 D HN 0.503 nan 8.370 nan 0.000 0.658 54 D N -0.242 120.154 120.400 -0.006 0.000 5.939 54 D HA -0.276 4.350 4.640 -0.024 0.000 0.171 54 D C 0.921 177.217 176.300 -0.008 0.000 2.081 54 D CA 1.981 55.978 54.000 -0.005 0.000 0.701 54 D CB -0.888 39.911 40.800 -0.002 0.000 0.555 54 D HN 0.383 nan 8.370 nan 0.000 0.808 55 K N -0.375 120.018 120.400 -0.012 0.000 2.440 55 K HA 0.393 4.699 4.320 -0.024 0.000 0.206 55 K C 2.276 178.869 176.600 -0.012 0.000 1.025 55 K CA 0.630 56.910 56.287 -0.013 0.000 1.135 55 K CB 0.553 33.042 32.500 -0.018 0.000 0.856 55 K HN 0.492 nan 8.250 nan 0.000 0.502 56 E N 1.718 121.910 120.200 -0.013 0.000 2.085 56 E HA -0.260 4.076 4.350 -0.024 0.000 0.194 56 E C 1.358 177.956 176.600 -0.004 0.000 0.994 56 E CA 1.980 58.373 56.400 -0.013 0.000 0.801 56 E CB -0.502 29.189 29.700 -0.016 0.000 0.743 56 E HN 0.221 nan 8.360 nan 0.000 0.453 57 D N 0.839 121.237 120.400 -0.004 0.000 2.104 57 D HA -0.102 4.524 4.640 -0.024 0.000 0.194 57 D C 1.773 178.076 176.300 0.005 0.000 0.994 57 D CA 1.579 55.579 54.000 -0.001 0.000 0.830 57 D CB -0.655 40.144 40.800 -0.001 0.000 0.959 57 D HN 0.607 nan 8.370 nan 0.000 0.452 58 D N -0.602 119.800 120.400 0.004 0.000 2.123 58 D HA -0.125 4.501 4.640 -0.024 0.000 0.196 58 D C 1.906 178.222 176.300 0.028 0.000 0.992 58 D CA 1.601 55.606 54.000 0.008 0.000 0.833 58 D CB -0.358 40.440 40.800 -0.003 0.000 0.954 58 D HN 0.150 nan 8.370 nan 0.000 0.455 59 T N 0.015 114.588 114.554 0.033 0.000 2.777 59 T HA -0.100 4.236 4.350 -0.024 0.000 0.266 59 T C 2.201 176.960 174.700 0.098 0.000 1.040 59 T CA 0.640 62.790 62.100 0.084 0.000 1.141 59 T CB -0.395 68.508 68.868 0.058 0.000 0.868 59 T HN -0.010 nan 8.240 nan 0.000 0.444 60 V N 1.530 121.466 119.914 0.036 0.000 2.343 60 V HA -0.120 3.986 4.120 -0.024 0.000 0.247 60 V C 2.872 178.965 176.094 -0.002 0.000 1.051 60 V CA 2.025 64.328 62.300 0.005 0.000 1.036 60 V CB -1.336 30.482 31.823 -0.008 0.000 0.654 60 V HN 0.605 nan 8.190 nan 0.000 0.451 61 G N -1.311 107.495 108.800 0.010 0.000 2.422 61 G HA2 -0.220 3.726 3.960 -0.024 0.000 0.218 61 G HA3 -0.220 3.726 3.960 -0.024 0.000 0.218 61 G C 1.502 176.406 174.900 0.007 0.000 1.146 61 G CA 0.423 45.521 45.100 -0.003 0.000 0.769 61 G HN 0.455 nan 8.290 nan 0.000 0.547 62 Q N 0.311 120.160 119.800 0.080 0.000 2.172 62 Q HA 0.056 4.381 4.340 -0.024 0.000 0.200 62 Q C 2.966 179.100 176.000 0.224 0.000 0.964 62 Q CA 1.190 57.096 55.803 0.172 0.000 0.855 62 Q CB -0.383 28.496 28.738 0.234 0.000 0.918 62 Q HN 0.462 nan 8.270 nan 0.000 0.444 63 A N 1.155 124.027 122.820 0.088 0.000 1.873 63 A HA -0.065 4.241 4.320 -0.024 0.000 0.215 63 A C 2.339 179.783 177.584 -0.234 0.000 1.186 63 A CA 1.768 53.624 52.037 -0.303 0.000 0.616 63 A CB -0.660 18.132 19.000 -0.347 0.000 0.823 63 A HN 0.352 nan 8.150 nan 0.000 0.442 64 A N -0.016 122.686 122.820 -0.197 0.000 1.865 64 A HA -0.238 4.068 4.320 -0.024 0.000 0.217 64 A C 1.913 179.139 177.584 -0.596 0.000 1.191 64 A CA 2.212 54.042 52.037 -0.345 0.000 0.623 64 A CB -0.828 18.022 19.000 -0.250 0.000 0.826 64 A HN 0.470 nan 8.150 nan 0.000 0.444 65 D N -1.013 119.176 120.400 -0.350 0.000 2.182 65 D HA -0.109 4.517 4.640 -0.024 0.000 0.201 65 D C 1.932 178.151 176.300 -0.134 0.000 0.986 65 D CA 1.840 55.689 54.000 -0.252 0.000 0.847 65 D CB -0.240 40.506 40.800 -0.089 0.000 0.942 65 D HN 0.389 nan 8.370 nan 0.000 0.467 66 T N -0.019 114.507 114.554 -0.045 0.000 2.812 66 T HA -0.076 4.260 4.350 -0.024 0.000 0.264 66 T C 1.674 176.429 174.700 0.091 0.000 1.042 66 T CA 0.778 62.950 62.100 0.121 0.000 1.140 66 T CB -0.177 68.819 68.868 0.213 0.000 0.870 66 T HN 0.169 nan 8.240 nan 0.000 0.445 67 N N 0.991 119.668 118.700 -0.038 0.000 2.104 67 N HA -0.093 4.632 4.740 -0.024 0.000 0.190 67 N C 1.689 177.296 175.510 0.162 0.000 1.024 67 N CA 1.254 54.318 53.050 0.024 0.000 0.853 67 N CB -0.395 38.081 38.487 -0.019 0.000 1.008 67 N HN 0.645 nan 8.380 nan 0.000 0.424 68 H N -0.624 118.477 119.070 0.052 0.000 2.357 68 H HA -0.010 4.532 4.556 -0.023 0.000 0.301 68 H C 2.083 177.472 175.328 0.103 0.000 1.082 68 H CA 0.768 56.855 56.048 0.065 0.000 1.342 68 H CB -0.130 29.656 29.762 0.040 0.000 1.389 68 H HN 0.268 nan 8.280 nan 0.000 0.511 69 G N 1.438 110.377 108.800 0.232 0.000 2.432 69 G HA2 -0.207 3.739 3.960 -0.024 0.000 0.219 69 G HA3 -0.207 3.739 3.960 -0.024 0.000 0.219 69 G C 1.566 176.646 174.900 0.300 0.000 1.135 69 G CA 1.112 46.352 45.100 0.234 0.000 0.767 69 G HN 0.587 nan 8.290 nan 0.000 0.550 70 I N -2.428 118.298 120.570 0.261 0.000 3.976 70 I HA 0.576 4.731 4.170 -0.024 0.000 0.337 70 I C 2.205 178.416 176.117 0.157 0.000 1.359 70 I CA 0.431 61.846 61.300 0.193 0.000 1.098 70 I CB 0.385 38.464 38.000 0.132 0.000 1.027 70 I HN 0.030 nan 8.210 nan 0.000 0.394 71 A N 1.273 124.200 122.820 0.178 0.000 2.024 71 A HA -0.190 4.116 4.320 -0.024 0.000 0.220 71 A C 1.744 179.335 177.584 0.012 0.000 1.164 71 A CA 1.633 53.724 52.037 0.090 0.000 0.643 71 A CB -0.918 18.124 19.000 0.070 0.000 0.806 71 A HN 0.639 nan 8.150 nan 0.000 0.451 72 Y N -0.587 119.735 120.300 0.037 0.000 2.482 72 Y HA 0.097 4.632 4.550 -0.024 0.000 0.270 72 Y C 1.250 177.163 175.900 0.021 0.000 1.152 72 Y CA 0.599 58.714 58.100 0.024 0.000 1.292 72 Y CB 0.486 38.959 38.460 0.022 0.000 1.070 72 Y HN 0.381 nan 8.280 nan 0.000 0.528 73 D N -2.247 118.242 120.400 0.147 0.000 2.480 73 D HA 0.121 4.746 4.640 -0.024 0.000 0.243 73 D C 0.154 176.484 176.300 0.049 0.000 1.120 73 D CA 0.344 54.398 54.000 0.090 0.000 0.835 73 D CB 0.837 41.688 40.800 0.085 0.000 1.204 73 D HN 0.035 nan 8.370 nan 0.000 0.513 74 S N -0.118 115.608 115.700 0.044 0.000 2.564 74 S HA 0.295 4.751 4.470 -0.024 0.000 0.274 74 S C -0.233 174.377 174.600 0.017 0.000 1.124 74 S CA -0.526 57.689 58.200 0.025 0.000 0.869 74 S CB 1.572 64.782 63.200 0.016 0.000 1.105 74 S HN -0.212 nan 8.310 nan 0.000 0.472 75 N N 1.361 120.067 118.700 0.011 0.000 2.336 75 N HA 0.112 4.838 4.740 -0.024 0.000 0.189 75 N C -0.198 175.312 175.510 0.001 0.000 1.113 75 N CA 0.257 53.309 53.050 0.003 0.000 0.858 75 N CB 0.153 38.642 38.487 0.004 0.000 0.970 75 N HN 0.593 nan 8.380 nan 0.000 0.471 76 T N 2.060 116.616 114.554 0.003 0.000 2.866 76 T HA 0.020 4.356 4.350 -0.024 0.000 0.293 76 T C 0.679 175.366 174.700 -0.022 0.000 1.005 76 T CA 0.368 62.465 62.100 -0.006 0.000 1.162 76 T CB 0.464 69.330 68.868 -0.003 0.000 0.968 76 T HN 0.011 nan 8.240 nan 0.000 0.530 77 R N 2.762 123.242 120.500 -0.033 0.000 2.198 77 R HA 0.418 4.744 4.340 -0.024 0.000 0.339 77 R C -0.678 175.564 176.300 -0.097 0.000 1.020 77 R CA -0.530 55.537 56.100 -0.054 0.000 0.864 77 R CB 0.858 31.132 30.300 -0.043 0.000 1.105 77 R HN 0.363 nan 8.270 nan 0.000 0.463 78 V N 4.802 124.626 119.914 -0.150 0.000 2.472 78 V HA 0.501 4.607 4.120 -0.024 0.000 0.290 78 V C 0.176 176.089 176.094 -0.302 0.000 1.037 78 V CA -0.588 61.535 62.300 -0.294 0.000 0.908 78 V CB 1.370 32.941 31.823 -0.421 0.000 0.985 78 V HN 0.812 nan 8.190 nan 0.000 0.454 79 R N 3.034 123.334 120.500 -0.334 0.000 2.680 79 R HA 0.556 4.882 4.340 -0.024 0.000 0.269 79 R C -1.202 174.978 176.300 -0.200 0.000 1.026 79 R CA -0.867 55.094 56.100 -0.232 0.000 0.889 79 R CB 1.757 31.979 30.300 -0.131 0.000 1.241 79 R HN 0.544 nan 8.270 nan 0.000 0.463 80 Q N 1.530 121.261 119.800 -0.116 0.000 2.260 80 Q HA 0.612 4.938 4.340 -0.024 0.000 0.242 80 Q C -0.909 175.067 176.000 -0.040 0.000 0.932 80 Q CA 0.119 55.906 55.803 -0.026 0.000 0.891 80 Q CB 1.778 30.515 28.738 -0.003 0.000 1.222 80 Q HN 0.888 nan 8.270 nan 0.000 0.453 85 Y N 1.102 121.353 120.300 -0.082 0.000 2.333 85 Y HA -0.066 4.470 4.550 -0.023 0.000 0.290 85 Y C 3.020 178.706 175.900 -0.358 0.000 1.144 85 Y CA 1.922 59.966 58.100 -0.094 0.000 1.228 85 Y CB 0.153 38.645 38.460 0.052 0.000 0.985 85 Y HN 0.641 nan 8.280 nan 0.000 0.542 86 E N -0.189 119.749 120.200 -0.437 0.000 2.153 86 E HA -0.202 4.134 4.350 -0.024 0.000 0.194 86 E C 0.749 177.153 176.600 -0.327 0.000 0.988 86 E CA 1.510 57.427 56.400 -0.803 0.000 0.811 86 E CB -0.489 28.931 29.700 -0.466 0.000 0.746 86 E HN 0.494 nan 8.360 nan 0.000 0.466 87 D N 1.527 121.818 120.400 -0.182 0.000 2.371 87 D HA -0.073 4.553 4.640 -0.024 0.000 0.221 87 D C 1.654 177.915 176.300 -0.064 0.000 0.986 87 D CA 1.552 55.491 54.000 -0.101 0.000 0.899 87 D CB -0.056 40.695 40.800 -0.082 0.000 0.902 87 D HN 0.441 nan 8.370 nan 0.000 0.530 88 T N -2.035 112.487 114.554 -0.052 0.000 3.129 88 T HA 0.293 4.629 4.350 -0.024 0.000 0.251 88 T C 1.017 175.708 174.700 -0.014 0.000 1.117 88 T CA -0.204 61.886 62.100 -0.016 0.000 1.034 88 T CB 0.048 68.928 68.868 0.020 0.000 0.968 88 T HN 0.066 nan 8.240 nan 0.000 0.526 89 A N 0.875 123.693 122.820 -0.004 0.000 2.580 89 A HA 0.460 4.766 4.320 -0.024 0.000 0.244 89 A C 1.701 179.295 177.584 0.017 0.000 1.045 89 A CA 0.391 52.447 52.037 0.032 0.000 0.761 89 A CB -1.272 17.750 19.000 0.037 0.000 0.962 89 A HN 1.619 nan 8.150 nan 0.000 0.512 90 G N 2.265 111.079 108.800 0.025 0.000 2.136 90 G HA2 -0.194 3.751 3.960 -0.024 0.000 0.242 90 G HA3 -0.194 3.751 3.960 -0.024 0.000 0.242 90 G C 0.411 175.328 174.900 0.030 0.000 0.989 90 G CA 0.333 45.451 45.100 0.030 0.000 0.682 90 G HN 1.210 nan 8.290 nan 0.000 0.522 91 S N 0.263 115.970 115.700 0.012 0.000 2.562 91 S HA 0.325 4.781 4.470 -0.024 0.000 0.281 91 S C 1.062 175.704 174.600 0.070 0.000 1.333 91 S CA -0.024 58.189 58.200 0.022 0.000 1.052 91 S CB 1.081 64.269 63.200 -0.020 0.000 0.884 91 S HN 0.307 nan 8.310 nan 0.000 0.506 92 D N 0.817 121.264 120.400 0.079 0.000 2.216 92 D HA 0.090 4.716 4.640 -0.024 0.000 0.208 92 D C 0.062 176.442 176.300 0.134 0.000 0.960 92 D CA 0.991 55.051 54.000 0.101 0.000 0.861 92 D CB 0.386 41.231 40.800 0.076 0.000 0.985 92 D HN 0.237 nan 8.370 nan 0.000 0.493 93 V N 1.216 121.200 119.914 0.117 0.000 2.760 93 V HA 0.311 4.417 4.120 -0.024 0.000 0.309 93 V C -0.419 175.749 176.094 0.122 0.000 1.077 93 V CA -0.830 61.550 62.300 0.133 0.000 0.910 93 V CB 2.924 34.798 31.823 0.084 0.000 1.008 93 V HN -0.262 nan 8.190 nan 0.000 0.424 94 V N 4.555 124.571 119.914 0.171 0.000 2.444 94 V HA 0.464 4.570 4.120 -0.024 0.000 0.294 94 V C -0.226 175.936 176.094 0.114 0.000 1.022 94 V CA -0.699 61.675 62.300 0.123 0.000 0.850 94 V CB 1.885 33.777 31.823 0.114 0.000 0.992 94 V HN 0.609 nan 8.190 nan 0.000 0.426 95 V N 6.503 126.454 119.914 0.062 0.000 2.406 95 V HA 0.431 4.537 4.120 -0.024 0.000 0.272 95 V C 0.033 176.145 176.094 0.030 0.000 1.043 95 V CA -0.204 62.113 62.300 0.028 0.000 0.915 95 V CB 1.330 33.140 31.823 -0.021 0.000 0.988 95 V HN 0.670 nan 8.190 nan 0.000 0.466 96 I N 5.106 125.702 120.570 0.044 0.000 2.328 96 I HA 0.295 4.451 4.170 -0.024 0.000 0.287 96 I C 1.055 177.187 176.117 0.025 0.000 1.012 96 I CA -0.145 61.186 61.300 0.051 0.000 1.195 96 I CB 1.665 39.717 38.000 0.088 0.000 1.350 96 I HN 0.768 nan 8.210 nan 0.000 0.464 97 T N 1.215 115.769 114.554 -0.001 0.000 2.985 97 T HA 0.326 4.662 4.350 -0.024 0.000 0.254 97 T C 0.872 175.571 174.700 -0.000 0.000 1.021 97 T CA -0.208 61.883 62.100 -0.015 0.000 0.957 97 T CB 0.355 69.187 68.868 -0.060 0.000 1.047 97 T HN 0.508 nan 8.240 nan 0.000 0.511 98 A N 0.698 123.525 122.820 0.013 0.000 2.520 98 A HA 0.622 4.927 4.320 -0.024 0.000 0.235 98 A C 0.814 178.417 177.584 0.033 0.000 1.065 98 A CA 0.390 52.440 52.037 0.022 0.000 0.764 98 A CB -0.589 18.437 19.000 0.044 0.000 1.002 98 A HN 1.249 nan 8.150 nan 0.000 0.502 99 G N 0.018 108.833 108.800 0.026 0.000 2.384 99 G HA2 0.440 4.386 3.960 -0.024 0.000 0.300 99 G HA3 0.440 4.386 3.960 -0.024 0.000 0.300 99 G C -0.927 173.984 174.900 0.019 0.000 1.582 99 G CA -0.941 44.177 45.100 0.030 0.000 0.875 99 G HN 0.742 nan 8.290 nan 0.000 0.628 100 I N 2.987 123.569 120.570 0.020 0.000 2.471 100 I HA 0.243 4.398 4.170 -0.024 0.000 0.286 100 I C -1.378 174.744 176.117 0.009 0.000 1.079 100 I CA -1.442 59.866 61.300 0.012 0.000 1.398 100 I CB 1.410 39.417 38.000 0.012 0.000 1.403 100 I HN 0.246 nan 8.210 nan 0.000 0.530 101 P HA 0.137 nan 4.420 nan 0.000 0.274 101 P C -0.624 176.676 177.300 0.000 0.000 1.231 101 P CA -0.642 62.459 63.100 0.001 0.000 0.790 101 P CB 0.768 32.466 31.700 -0.004 0.000 0.951 102 R N 1.826 122.325 120.500 -0.000 0.000 2.537 102 R HA 0.071 4.397 4.340 -0.024 0.000 0.280 102 R C 0.485 176.782 176.300 -0.005 0.000 1.058 102 R CA 0.021 56.119 56.100 -0.003 0.000 1.057 102 R CB 0.336 30.633 30.300 -0.004 0.000 0.973 102 R HN 0.481 nan 8.270 nan 0.000 0.438 106 G N 0.737 109.532 108.800 -0.009 0.000 2.159 106 G HA2 -0.256 3.690 3.960 -0.024 0.000 0.256 106 G HA3 -0.256 3.690 3.960 -0.024 0.000 0.256 106 G C 0.125 175.019 174.900 -0.010 0.000 0.977 106 G CA 0.475 45.570 45.100 -0.009 0.000 0.652 106 G HN 0.825 nan 8.290 nan 0.000 0.531 107 Q N 1.447 121.240 119.800 -0.010 0.000 2.278 107 Q HA 0.559 4.885 4.340 -0.024 0.000 0.257 107 Q C 1.043 177.036 176.000 -0.013 0.000 0.928 107 Q CA 0.090 55.886 55.803 -0.011 0.000 0.932 107 Q CB 0.801 29.533 28.738 -0.010 0.000 1.221 107 Q HN 0.518 nan 8.270 nan 0.000 0.434 108 T N 0.512 115.058 114.554 -0.015 0.000 2.726 108 T HA 0.112 4.448 4.350 -0.024 0.000 0.294 108 T C 1.030 175.721 174.700 -0.015 0.000 1.013 108 T CA -0.193 61.898 62.100 -0.016 0.000 0.996 108 T CB 1.029 69.886 68.868 -0.018 0.000 1.016 108 T HN 0.874 nan 8.240 nan 0.000 0.529 109 R N 0.315 120.806 120.500 -0.016 0.000 2.066 109 R HA -0.010 4.316 4.340 -0.024 0.000 0.232 109 R C 2.242 178.536 176.300 -0.010 0.000 1.131 109 R CA 1.611 57.704 56.100 -0.012 0.000 0.955 109 R CB -0.664 29.627 30.300 -0.015 0.000 0.851 109 R HN 0.781 nan 8.270 nan 0.000 0.432 110 I N 1.588 122.149 120.570 -0.015 0.000 2.394 110 I HA -0.212 3.943 4.170 -0.024 0.000 0.251 110 I C 2.285 178.384 176.117 -0.030 0.000 1.136 110 I CA 1.404 62.691 61.300 -0.021 0.000 1.425 110 I CB -0.540 37.445 38.000 -0.025 0.000 1.079 110 I HN 0.427 nan 8.210 nan 0.000 0.425 111 D N 1.245 121.630 120.400 -0.026 0.000 2.183 111 D HA -0.171 4.455 4.640 -0.024 0.000 0.203 111 D C 2.195 178.481 176.300 -0.024 0.000 0.969 111 D CA 0.967 54.950 54.000 -0.028 0.000 0.842 111 D CB 0.227 41.013 40.800 -0.022 0.000 0.957 111 D HN 0.212 nan 8.370 nan 0.000 0.484 112 L N 1.352 122.566 121.223 -0.016 0.000 2.017 112 L HA -0.049 4.277 4.340 -0.024 0.000 0.208 112 L C 2.490 179.354 176.870 -0.010 0.000 1.073 112 L CA 2.135 56.969 54.840 -0.009 0.000 0.745 112 L CB -1.027 41.032 42.059 -0.001 0.000 0.894 112 L HN 0.037 nan 8.230 nan 0.000 0.432 113 A N -0.406 122.406 122.820 -0.013 0.000 1.892 113 A HA -0.181 4.125 4.320 -0.024 0.000 0.218 113 A C 2.375 179.925 177.584 -0.058 0.000 1.188 113 A CA 1.915 53.941 52.037 -0.019 0.000 0.631 113 A CB -1.739 17.253 19.000 -0.014 0.000 0.822 113 A HN 0.544 nan 8.150 nan 0.000 0.447 114 G N -0.575 108.184 108.800 -0.069 0.000 2.469 114 G HA2 -0.283 3.663 3.960 -0.024 0.000 0.220 114 G HA3 -0.283 3.663 3.960 -0.024 0.000 0.220 114 G C 1.133 175.995 174.900 -0.063 0.000 1.136 114 G CA 1.419 46.466 45.100 -0.089 0.000 0.759 114 G HN 0.490 nan 8.290 nan 0.000 0.562 115 D N 0.171 120.550 120.400 -0.036 0.000 2.183 115 D HA -0.030 4.596 4.640 -0.024 0.000 0.203 115 D C 2.265 178.562 176.300 -0.005 0.000 0.969 115 D CA 0.562 54.551 54.000 -0.018 0.000 0.842 115 D CB -0.055 40.739 40.800 -0.010 0.000 0.957 115 D HN 0.198 nan 8.370 nan 0.000 0.484 116 N N -0.033 118.666 118.700 -0.003 0.000 2.405 116 N HA 0.065 4.791 4.740 -0.024 0.000 0.175 116 N C 1.616 177.148 175.510 0.037 0.000 1.051 116 N CA 0.498 53.562 53.050 0.023 0.000 0.899 116 N CB 0.239 38.747 38.487 0.034 0.000 1.000 116 N HN 0.050 nan 8.380 nan 0.000 0.451 117 A N 2.328 125.139 122.820 -0.016 0.000 1.892 117 A HA -0.108 4.198 4.320 -0.024 0.000 0.218 117 A C -0.282 177.382 177.584 0.133 0.000 1.188 117 A CA 1.527 53.546 52.037 -0.031 0.000 0.631 117 A CB -1.457 17.282 19.000 -0.435 0.000 0.822 117 A HN 0.186 nan 8.150 nan 0.000 0.447 118 P HA -0.071 nan 4.420 nan 0.000 0.219 118 P C 1.352 178.703 177.300 0.085 0.000 1.150 118 P CA 0.749 63.903 63.100 0.090 0.000 0.814 118 P CB -0.091 31.635 31.700 0.043 0.000 0.787 119 I N -1.805 118.809 120.570 0.074 0.000 2.252 119 I HA -0.210 3.946 4.170 -0.024 0.000 0.245 119 I C 2.215 178.384 176.117 0.087 0.000 1.102 119 I CA 1.341 62.684 61.300 0.071 0.000 1.385 119 I CB -0.587 37.450 38.000 0.062 0.000 1.064 119 I HN -0.046 nan 8.210 nan 0.000 0.414 120 M N 0.363 120.033 119.600 0.117 0.000 2.086 120 M HA -0.186 4.279 4.480 -0.024 0.000 0.261 120 M C 2.156 178.512 176.300 0.093 0.000 1.067 120 M CA 1.785 57.160 55.300 0.125 0.000 1.116 120 M CB -1.151 31.558 32.600 0.182 0.000 1.348 120 M HN 0.261 nan 8.290 nan 0.000 0.407 121 E N 0.020 120.283 120.200 0.105 0.000 2.110 121 E HA -0.230 4.106 4.350 -0.024 0.000 0.193 121 E C 1.654 178.260 176.600 0.009 0.000 0.988 121 E CA 1.447 57.866 56.400 0.032 0.000 0.804 121 E CB -0.189 29.540 29.700 0.048 0.000 0.745 121 E HN 0.489 nan 8.360 nan 0.000 0.458 122 D N 0.836 121.250 120.400 0.024 0.000 2.097 122 D HA -0.121 4.505 4.640 -0.024 0.000 0.197 122 D C 1.882 178.145 176.300 -0.061 0.000 0.984 122 D CA 0.920 54.915 54.000 -0.009 0.000 0.826 122 D CB -0.033 40.778 40.800 0.019 0.000 0.973 122 D HN 0.078 nan 8.370 nan 0.000 0.460 123 I N 0.215 120.776 120.570 -0.015 0.000 2.226 123 I HA -0.256 3.899 4.170 -0.024 0.000 0.245 123 I C 2.554 178.597 176.117 -0.122 0.000 1.100 123 I CA 1.210 62.484 61.300 -0.043 0.000 1.374 123 I CB -0.387 37.675 38.000 0.103 0.000 1.057 123 I HN 0.201 nan 8.210 nan 0.000 0.413 124 Q N 0.142 119.928 119.800 -0.022 0.000 2.224 124 Q HA -0.194 4.132 4.340 -0.024 0.000 0.203 124 Q C 2.241 178.219 176.000 -0.037 0.000 0.970 124 Q CA 1.646 57.462 55.803 0.021 0.000 0.865 124 Q CB 0.033 28.804 28.738 0.054 0.000 0.922 124 Q HN 0.340 nan 8.270 nan 0.000 0.445 125 S N -0.753 114.895 115.700 -0.087 0.000 2.387 125 S HA -0.077 4.378 4.470 -0.024 0.000 0.226 125 S C 1.940 176.434 174.600 -0.177 0.000 1.026 125 S CA 1.316 59.455 58.200 -0.102 0.000 0.972 125 S CB -0.153 62.997 63.200 -0.085 0.000 0.814 125 S HN 0.459 nan 8.310 nan 0.000 0.477 126 S N 1.110 116.622 115.700 -0.313 0.000 2.383 126 S HA 0.112 4.568 4.470 -0.024 0.000 0.227 126 S C 1.698 176.054 174.600 -0.407 0.000 1.026 126 S CA 0.965 58.856 58.200 -0.516 0.000 0.981 126 S CB -0.291 62.170 63.200 -1.233 0.000 0.818 126 S HN 0.437 nan 8.310 nan 0.000 0.472 127 L N 1.046 122.067 121.223 -0.337 0.000 2.131 127 L HA -0.044 4.282 4.340 -0.024 0.000 0.206 127 L C 1.941 178.730 176.870 -0.134 0.000 1.087 127 L CA 0.828 55.563 54.840 -0.174 0.000 0.767 127 L CB -0.434 41.486 42.059 -0.232 0.000 0.917 127 L HN 0.144 nan 8.230 nan 0.000 0.441 128 D N 0.445 120.809 120.400 -0.060 0.000 2.263 128 D HA -0.197 4.428 4.640 -0.024 0.000 0.208 128 D C 1.855 178.097 176.300 -0.096 0.000 0.971 128 D CA 1.225 55.232 54.000 0.011 0.000 0.867 128 D CB 0.070 40.881 40.800 0.019 0.000 0.929 128 D HN 0.603 nan 8.370 nan 0.000 0.492 129 E N -0.691 119.365 120.200 -0.241 0.000 2.435 129 E HA -0.099 4.237 4.350 -0.024 0.000 0.195 129 E C 0.957 177.216 176.600 -0.568 0.000 1.029 129 E CA 0.753 56.910 56.400 -0.405 0.000 0.865 129 E CB -0.058 29.345 29.700 -0.495 0.000 0.833 129 E HN 0.390 nan 8.360 nan 0.000 0.510 130 H N -0.622 118.429 119.070 -0.032 0.000 3.046 130 H HA 0.341 4.883 4.556 -0.023 0.000 0.262 130 H C 0.227 175.538 175.328 -0.028 0.000 1.044 130 H CA -0.211 55.824 56.048 -0.022 0.000 1.209 130 H CB 0.609 30.363 29.762 -0.012 0.000 1.507 130 H HN 0.080 nan 8.280 nan 0.000 0.507 131 N N 0.512 119.228 118.700 0.026 0.000 3.167 131 N HA 0.009 4.734 4.740 -0.024 0.000 0.323 131 N C -0.479 175.103 175.510 0.121 0.000 1.478 131 N CA -0.581 52.492 53.050 0.038 0.000 0.753 131 N CB 1.602 40.011 38.487 -0.130 0.000 1.721 131 N HN 0.057 nan 8.380 nan 0.000 0.618 132 D N 0.450 120.982 120.400 0.219 0.000 2.571 132 D HA -0.023 4.603 4.640 -0.024 0.000 0.231 132 D C -1.015 175.460 176.300 0.292 0.000 1.133 132 D CA 1.283 55.375 54.000 0.154 0.000 0.862 132 D CB 0.042 40.884 40.800 0.070 0.000 1.179 132 D HN 0.383 nan 8.370 nan 0.000 0.474 133 Y N -0.101 120.211 120.300 0.020 0.000 2.717 133 Y HA 0.409 4.947 4.550 -0.019 0.000 0.345 133 Y C -1.480 174.435 175.900 0.024 0.000 1.187 133 Y CA -1.229 56.887 58.100 0.026 0.000 1.128 133 Y CB 0.243 38.724 38.460 0.034 0.000 1.360 133 Y HN 0.196 nan 8.280 nan 0.000 0.467 134 I N 3.192 123.825 120.570 0.106 0.000 2.385 134 I HA 0.582 4.738 4.170 -0.024 0.000 0.294 134 I C -0.157 176.033 176.117 0.121 0.000 0.988 134 I CA -0.623 60.691 61.300 0.023 0.000 1.265 134 I CB 1.810 39.833 38.000 0.037 0.000 1.388 134 I HN 0.754 nan 8.210 nan 0.000 0.480 135 S N 6.784 122.514 115.700 0.050 0.000 2.503 135 S HA 0.729 5.184 4.470 -0.024 0.000 0.301 135 S C -0.921 173.723 174.600 0.074 0.000 1.087 135 S CA -0.792 57.483 58.200 0.126 0.000 1.042 135 S CB 2.153 65.442 63.200 0.148 0.000 1.043 135 S HN 0.438 nan 8.310 nan 0.000 0.489 136 L N 2.489 123.761 121.223 0.081 0.000 2.377 136 L HA 0.582 4.908 4.340 -0.024 0.000 0.270 136 L C -0.717 176.193 176.870 0.067 0.000 0.991 136 L CA 0.140 55.020 54.840 0.066 0.000 0.851 136 L CB 1.551 43.638 42.059 0.047 0.000 1.218 136 L HN 0.917 nan 8.230 nan 0.000 0.420 137 T N 2.449 117.052 114.554 0.083 0.000 2.771 137 T HA 0.412 4.748 4.350 -0.024 0.000 0.281 137 T C 1.018 175.786 174.700 0.114 0.000 0.982 137 T CA 0.207 62.358 62.100 0.085 0.000 0.978 137 T CB 1.364 70.283 68.868 0.084 0.000 0.930 137 T HN 0.739 nan 8.240 nan 0.000 0.447 138 T N -0.845 113.764 114.554 0.093 0.000 2.990 138 T HA 0.135 4.471 4.350 -0.024 0.000 0.249 138 T C 0.971 175.738 174.700 0.112 0.000 1.039 138 T CA -0.293 61.883 62.100 0.128 0.000 1.036 138 T CB 0.061 68.957 68.868 0.046 0.000 0.994 138 T HN 0.395 nan 8.240 nan 0.000 0.489 139 S N 3.148 118.898 115.700 0.084 0.000 2.702 139 S HA 0.126 4.582 4.470 -0.024 0.000 0.314 139 S C -0.051 174.606 174.600 0.095 0.000 1.244 139 S CA -0.117 58.130 58.200 0.078 0.000 1.058 139 S CB -0.194 63.050 63.200 0.074 0.000 0.783 139 S HN 0.543 nan 8.310 nan 0.000 0.503 140 N N 2.997 121.750 118.700 0.088 0.000 2.417 140 N HA 0.417 5.143 4.740 -0.024 0.000 0.300 140 N C -2.663 172.885 175.510 0.063 0.000 1.102 140 N CA -1.720 51.385 53.050 0.093 0.000 0.886 140 N CB 0.835 39.383 38.487 0.101 0.000 1.203 140 N HN 0.299 nan 8.380 nan 0.000 0.496 141 P HA -0.022 nan 4.420 nan 0.000 0.269 141 P C 0.835 178.195 177.300 0.099 0.000 1.263 141 P CA 0.058 63.202 63.100 0.073 0.000 0.813 141 P CB 0.909 32.639 31.700 0.049 0.000 0.868 142 V N 4.094 124.087 119.914 0.131 0.000 2.278 142 V HA -0.278 3.828 4.120 -0.024 0.000 0.251 142 V C 1.920 178.070 176.094 0.093 0.000 1.062 142 V CA 2.291 64.661 62.300 0.117 0.000 1.038 142 V CB -0.640 31.254 31.823 0.119 0.000 0.646 142 V HN 0.480 nan 8.190 nan 0.000 0.447 143 D N -0.469 119.987 120.400 0.093 0.000 2.104 143 D HA -0.178 4.448 4.640 -0.024 0.000 0.194 143 D C 2.095 178.444 176.300 0.081 0.000 0.994 143 D CA 1.936 55.980 54.000 0.074 0.000 0.830 143 D CB -0.138 40.714 40.800 0.087 0.000 0.959 143 D HN 0.440 nan 8.370 nan 0.000 0.452 144 L N 0.454 121.745 121.223 0.112 0.000 2.072 144 L HA -0.083 4.243 4.340 -0.024 0.000 0.205 144 L C 2.691 179.680 176.870 0.200 0.000 1.079 144 L CA 0.418 55.363 54.840 0.175 0.000 0.752 144 L CB -0.281 41.882 42.059 0.173 0.000 0.906 144 L HN 0.009 nan 8.230 nan 0.000 0.436 145 L N -0.137 121.177 121.223 0.152 0.000 2.046 145 L HA -0.232 4.094 4.340 -0.024 0.000 0.208 145 L C 2.320 179.293 176.870 0.171 0.000 1.077 145 L CA 1.479 56.420 54.840 0.169 0.000 0.747 145 L CB -0.557 41.576 42.059 0.124 0.000 0.896 145 L HN 0.383 nan 8.230 nan 0.000 0.432 146 N N 0.482 119.251 118.700 0.116 0.000 2.142 146 N HA -0.233 4.493 4.740 -0.024 0.000 0.186 146 N C 1.981 177.537 175.510 0.077 0.000 1.023 146 N CA 1.198 54.298 53.050 0.083 0.000 0.852 146 N CB -0.062 38.450 38.487 0.042 0.000 0.998 146 N HN 0.077 nan 8.380 nan 0.000 0.424 147 R N -1.064 119.466 120.500 0.050 0.000 2.105 147 R HA -0.206 4.120 4.340 -0.024 0.000 0.239 147 R C 2.029 178.350 176.300 0.036 0.000 1.135 147 R CA 1.581 57.664 56.100 -0.027 0.000 0.967 147 R CB -0.447 29.725 30.300 -0.213 0.000 0.861 147 R HN 0.414 nan 8.270 nan 0.000 0.442 148 H N 0.426 119.544 119.070 0.079 0.000 2.353 148 H HA -0.082 4.460 4.556 -0.024 0.000 0.300 148 H C 1.913 177.301 175.328 0.099 0.000 1.090 148 H CA 2.000 58.160 56.048 0.187 0.000 1.327 148 H CB -0.278 29.627 29.762 0.238 0.000 1.383 148 H HN 0.158 nan 8.280 nan 0.000 0.508 149 L N -0.855 120.405 121.223 0.061 0.000 2.013 149 L HA -0.265 4.061 4.340 -0.024 0.000 0.212 149 L C 2.301 179.147 176.870 -0.040 0.000 1.073 149 L CA 1.851 56.686 54.840 -0.010 0.000 0.753 149 L CB -0.586 41.508 42.059 0.058 0.000 0.890 149 L HN 0.363 nan 8.230 nan 0.000 0.432 150 Y N 0.698 120.936 120.300 -0.102 0.000 2.133 150 Y HA -0.233 4.301 4.550 -0.026 0.000 0.287 150 Y C 2.583 178.407 175.900 -0.125 0.000 1.134 150 Y CA 1.560 59.589 58.100 -0.118 0.000 1.133 150 Y CB -0.138 38.248 38.460 -0.123 0.000 0.987 150 Y HN 0.113 nan 8.280 nan 0.000 0.502 151 E N 0.550 120.572 120.200 -0.296 0.000 2.085 151 E HA -0.204 4.132 4.350 -0.024 0.000 0.194 151 E C 2.328 178.735 176.600 -0.322 0.000 0.994 151 E CA 1.341 57.535 56.400 -0.344 0.000 0.801 151 E CB -0.720 28.953 29.700 -0.045 0.000 0.743 151 E HN 0.598 nan 8.360 nan 0.000 0.453 152 A N 1.081 123.705 122.820 -0.327 0.000 2.072 152 A HA 0.182 4.488 4.320 -0.024 0.000 0.216 152 A C 1.538 178.987 177.584 -0.225 0.000 1.156 152 A CA 1.113 52.971 52.037 -0.299 0.000 0.701 152 A CB -0.287 18.436 19.000 -0.461 0.000 0.816 152 A HN 0.234 nan 8.150 nan 0.000 0.458 153 G N -1.323 107.337 108.800 -0.234 0.000 2.606 153 G HA2 0.358 4.303 3.960 -0.024 0.000 0.262 153 G HA3 0.358 4.303 3.960 -0.024 0.000 0.262 153 G C -0.064 174.716 174.900 -0.200 0.000 1.394 153 G CA 0.628 45.624 45.100 -0.173 0.000 1.044 153 G HN 0.402 nan 8.290 nan 0.000 0.553 154 D N -2.126 118.187 120.400 -0.146 0.000 2.535 154 D HA 0.290 4.916 4.640 -0.024 0.000 0.229 154 D C 0.542 176.780 176.300 -0.103 0.000 1.238 154 D CA -0.501 53.421 54.000 -0.129 0.000 0.824 154 D CB 0.180 40.927 40.800 -0.088 0.000 1.045 154 D HN 0.355 nan 8.370 nan 0.000 0.500 155 R N 0.538 120.972 120.500 -0.111 0.000 2.404 155 R HA 0.533 4.859 4.340 -0.024 0.000 0.291 155 R C 0.525 176.829 176.300 0.006 0.000 1.025 155 R CA -0.410 55.634 56.100 -0.093 0.000 0.991 155 R CB 1.555 31.738 30.300 -0.194 0.000 1.053 155 R HN 0.167 nan 8.270 nan 0.000 0.479 156 S N 0.729 116.437 115.700 0.013 0.000 2.569 156 S HA -0.060 4.396 4.470 -0.024 0.000 0.274 156 S C 1.437 176.090 174.600 0.088 0.000 1.353 156 S CA -0.189 58.054 58.200 0.072 0.000 1.023 156 S CB 0.539 63.743 63.200 0.008 0.000 0.876 156 S HN 0.710 nan 8.310 nan 0.000 0.540 157 R N 1.323 121.835 120.500 0.019 0.000 2.237 157 R HA 0.004 4.330 4.340 -0.024 0.000 0.219 157 R C 1.082 177.274 176.300 -0.181 0.000 1.080 157 R CA 1.442 57.386 56.100 -0.259 0.000 0.995 157 R CB -0.336 29.594 30.300 -0.616 0.000 0.875 157 R HN 0.510 nan 8.270 nan 0.000 0.462 158 E N 1.305 121.437 120.200 -0.113 0.000 2.347 158 E HA -0.100 4.236 4.350 -0.024 0.000 0.196 158 E C 1.381 177.934 176.600 -0.077 0.000 1.008 158 E CA 1.008 57.352 56.400 -0.095 0.000 0.852 158 E CB 0.089 29.747 29.700 -0.069 0.000 0.783 158 E HN 0.562 nan 8.360 nan 0.000 0.505 159 Q N -0.344 119.411 119.800 -0.075 0.000 2.356 159 Q HA 0.141 4.466 4.340 -0.024 0.000 0.205 159 Q C -0.234 175.716 176.000 -0.084 0.000 0.901 159 Q CA 0.152 55.905 55.803 -0.083 0.000 0.938 159 Q CB 1.184 29.851 28.738 -0.120 0.000 1.081 159 Q HN 0.053 nan 8.270 nan 0.000 0.517 160 V N 2.690 122.562 119.914 -0.069 0.000 2.217 160 V HA 0.284 4.390 4.120 -0.024 0.000 0.264 160 V C -0.274 175.789 176.094 -0.051 0.000 1.107 160 V CA -0.260 62.015 62.300 -0.042 0.000 0.913 160 V CB 0.042 31.876 31.823 0.018 0.000 1.153 160 V HN 0.171 nan 8.190 nan 0.000 0.469 161 I N 2.894 123.445 120.570 -0.031 0.000 2.342 161 I HA 0.577 4.733 4.170 -0.024 0.000 0.291 161 I C 1.044 177.164 176.117 0.006 0.000 1.010 161 I CA -0.021 61.262 61.300 -0.029 0.000 1.308 161 I CB 1.318 39.307 38.000 -0.018 0.000 1.400 161 I HN 0.532 nan 8.210 nan 0.000 0.488 162 G N 5.518 114.309 108.800 -0.014 0.000 2.332 162 G HA2 0.480 4.425 3.960 -0.024 0.000 0.310 162 G HA3 0.480 4.425 3.960 -0.024 0.000 0.310 162 G C -1.181 173.727 174.900 0.014 0.000 1.123 162 G CA -0.352 44.758 45.100 0.017 0.000 0.873 162 G HN 0.446 nan 8.290 nan 0.000 0.460 163 F N 2.359 122.258 119.950 -0.085 0.000 2.385 163 F HA 0.640 5.153 4.527 -0.024 0.000 0.336 163 F C 0.902 176.552 175.800 -0.249 0.000 1.100 163 F CA 0.934 58.857 58.000 -0.128 0.000 1.116 163 F CB 2.027 40.970 39.000 -0.095 0.000 1.166 163 F HN 0.715 nan 8.300 nan 0.000 0.511 164 G N 2.883 110.862 108.800 -1.368 0.000 4.338 164 G HA2 -0.062 3.884 3.960 -0.024 0.000 0.195 164 G HA3 -0.062 3.884 3.960 -0.024 0.000 0.195 164 G C 1.254 175.573 174.900 -0.968 0.000 1.164 164 G CA 0.175 44.428 45.100 -1.412 0.000 0.872 164 G HN 1.083 nan 8.290 nan 0.000 0.301 165 G N 1.046 109.504 108.800 -0.571 0.000 2.475 165 G HA2 -0.186 3.759 3.960 -0.024 0.000 0.220 165 G HA3 -0.186 3.759 3.960 -0.024 0.000 0.220 165 G C 1.675 176.398 174.900 -0.296 0.000 1.125 165 G CA 2.040 46.955 45.100 -0.308 0.000 0.755 165 G HN 0.664 nan 8.290 nan 0.000 0.565 166 R N 0.201 120.421 120.500 -0.466 0.000 2.148 166 R HA 0.051 4.376 4.340 -0.024 0.000 0.227 166 R C 2.226 178.463 176.300 -0.105 0.000 1.103 166 R CA 1.324 57.285 56.100 -0.232 0.000 0.983 166 R CB -0.620 29.593 30.300 -0.146 0.000 0.874 166 R HN 0.404 nan 8.270 nan 0.000 0.451 167 L N -0.152 120.910 121.223 -0.268 0.000 2.162 167 L HA 0.112 4.438 4.340 -0.024 0.000 0.205 167 L C 1.063 177.975 176.870 0.070 0.000 1.086 167 L CA 1.739 56.602 54.840 0.039 0.000 0.778 167 L CB -0.370 41.767 42.059 0.131 0.000 0.928 167 L HN 0.059 nan 8.230 nan 0.000 0.446 168 D N -0.310 120.099 120.400 0.015 0.000 2.117 168 D HA -0.127 4.499 4.640 -0.024 0.000 0.198 168 D C 2.141 178.502 176.300 0.101 0.000 0.982 168 D CA 1.579 55.622 54.000 0.072 0.000 0.828 168 D CB -0.002 40.823 40.800 0.041 0.000 0.967 168 D HN 0.382 nan 8.370 nan 0.000 0.464 169 S N 0.702 116.455 115.700 0.088 0.000 2.423 169 S HA -0.084 4.372 4.470 -0.024 0.000 0.231 169 S C 2.084 176.817 174.600 0.222 0.000 1.014 169 S CA 0.885 59.199 58.200 0.189 0.000 0.965 169 S CB -0.046 63.240 63.200 0.142 0.000 0.785 169 S HN 0.347 nan 8.310 nan 0.000 0.495 170 A N 2.157 125.083 122.820 0.177 0.000 1.873 170 A HA -0.065 4.241 4.320 -0.024 0.000 0.215 170 A C 2.170 179.885 177.584 0.218 0.000 1.186 170 A CA 1.074 53.220 52.037 0.182 0.000 0.616 170 A CB -0.416 18.688 19.000 0.172 0.000 0.823 170 A HN 0.393 nan 8.150 nan 0.000 0.442 171 R N -1.886 118.749 120.500 0.226 0.000 2.081 171 R HA -0.106 4.219 4.340 -0.024 0.000 0.235 171 R C 2.010 178.502 176.300 0.320 0.000 1.131 171 R CA 1.492 57.754 56.100 0.269 0.000 0.960 171 R CB -0.527 29.901 30.300 0.213 0.000 0.856 171 R HN 0.541 nan 8.270 nan 0.000 0.436 172 F N 2.053 122.057 119.950 0.089 0.000 2.069 172 F HA -0.182 4.331 4.527 -0.024 0.000 0.298 172 F C 2.174 178.009 175.800 0.058 0.000 1.113 172 F CA 1.531 59.551 58.000 0.033 0.000 1.214 172 F CB -0.323 38.656 39.000 -0.036 0.000 0.978 172 F HN -0.166 nan 8.300 nan 0.000 0.474 173 R N -1.498 119.023 120.500 0.035 0.000 2.091 173 R HA -0.248 4.078 4.340 -0.024 0.000 0.238 173 R C 2.222 178.540 176.300 0.029 0.000 1.136 173 R CA 1.873 57.934 56.100 -0.065 0.000 0.959 173 R CB -1.124 29.194 30.300 0.030 0.000 0.856 173 R HN 0.434 nan 8.270 nan 0.000 0.437 174 Y N 1.722 122.044 120.300 0.036 0.000 2.097 174 Y HA -0.247 4.289 4.550 -0.024 0.000 0.282 174 Y C 2.158 178.098 175.900 0.067 0.000 1.152 174 Y CA 1.649 59.783 58.100 0.056 0.000 1.136 174 Y CB -0.514 37.994 38.460 0.080 0.000 0.975 174 Y HN -0.087 nan 8.280 nan 0.000 0.498 175 V N -1.351 118.465 119.914 -0.164 0.000 2.626 175 V HA -0.215 3.891 4.120 -0.024 0.000 0.252 175 V C 2.237 178.262 176.094 -0.115 0.000 1.067 175 V CA 1.831 63.993 62.300 -0.230 0.000 1.081 175 V CB -1.186 30.654 31.823 0.028 0.000 0.686 175 V HN 0.445 nan 8.190 nan 0.000 0.468 176 L N 1.936 123.118 121.223 -0.069 0.000 2.056 176 L HA -0.123 4.203 4.340 -0.024 0.000 0.207 176 L C 3.060 179.987 176.870 0.095 0.000 1.078 176 L CA 1.963 56.828 54.840 0.041 0.000 0.749 176 L CB -0.735 41.217 42.059 -0.180 0.000 0.901 176 L HN 0.604 nan 8.230 nan 0.000 0.433 177 S N -0.876 114.803 115.700 -0.035 0.000 2.382 177 S HA -0.176 4.280 4.470 -0.024 0.000 0.228 177 S C 1.818 176.413 174.600 -0.008 0.000 1.027 177 S CA 0.949 59.149 58.200 0.000 0.000 0.991 177 S CB -0.314 62.888 63.200 0.003 0.000 0.823 177 S HN 0.371 nan 8.310 nan 0.000 0.469 178 E N 1.375 121.489 120.200 -0.144 0.000 2.051 178 E HA -0.124 4.212 4.350 -0.024 0.000 0.192 178 E C 2.161 178.740 176.600 -0.035 0.000 0.991 178 E CA 1.497 57.818 56.400 -0.132 0.000 0.799 178 E CB -0.534 29.006 29.700 -0.267 0.000 0.748 178 E HN 0.691 nan 8.360 nan 0.000 0.449 179 E N 0.193 120.395 120.200 0.004 0.000 2.077 179 E HA -0.143 4.193 4.350 -0.024 0.000 0.193 179 E C 1.498 178.041 176.600 -0.095 0.000 0.989 179 E CA 1.109 57.497 56.400 -0.019 0.000 0.800 179 E CB -0.272 29.453 29.700 0.041 0.000 0.746 179 E HN 0.178 nan 8.360 nan 0.000 0.452 180 F N 0.173 120.116 119.950 -0.012 0.000 2.776 180 F HA 0.178 4.691 4.527 -0.023 0.000 0.300 180 F C 0.434 176.224 175.800 -0.017 0.000 1.116 180 F CA 0.606 58.600 58.000 -0.010 0.000 1.375 180 F CB 0.064 39.060 39.000 -0.006 0.000 1.109 180 F HN -0.034 nan 8.300 nan 0.000 0.585 181 D N 0.638 121.114 120.400 0.126 0.000 2.699 181 D HA -0.169 4.457 4.640 -0.024 0.000 0.239 181 D C -0.376 175.972 176.300 0.080 0.000 1.136 181 D CA 0.674 54.716 54.000 0.071 0.000 0.668 181 D CB -0.851 39.973 40.800 0.039 0.000 1.060 181 D HN 0.307 nan 8.370 nan 0.000 0.429 182 A N 0.439 123.311 122.820 0.087 0.000 2.380 182 A HA 0.807 5.113 4.320 -0.024 0.000 0.315 182 A C -2.592 175.015 177.584 0.039 0.000 1.101 182 A CA -1.529 50.542 52.037 0.056 0.000 0.771 182 A CB 1.385 20.411 19.000 0.044 0.000 1.287 182 A HN 0.143 nan 8.150 nan 0.000 0.436 183 P HA 0.065 nan 4.420 nan 0.000 0.265 183 P C 0.950 178.267 177.300 0.028 0.000 1.193 183 P CA -0.051 63.067 63.100 0.031 0.000 0.765 183 P CB 0.832 32.544 31.700 0.022 0.000 0.823 184 V N 3.499 123.442 119.914 0.048 0.000 2.720 184 V HA -0.233 3.873 4.120 -0.024 0.000 0.256 184 V C 1.576 177.687 176.094 0.028 0.000 1.082 184 V CA 1.936 64.266 62.300 0.049 0.000 1.101 184 V CB -0.752 31.133 31.823 0.104 0.000 0.693 184 V HN 0.540 nan 8.190 nan 0.000 0.479 185 Q N -0.335 119.479 119.800 0.023 0.000 2.444 185 Q HA 0.011 4.337 4.340 -0.024 0.000 0.206 185 Q C 0.870 176.871 176.000 0.001 0.000 0.948 185 Q CA 0.552 56.363 55.803 0.014 0.000 0.946 185 Q CB 0.002 28.748 28.738 0.013 0.000 1.027 185 Q HN 0.601 nan 8.270 nan 0.000 0.513 186 N N -0.463 118.232 118.700 -0.008 0.000 2.230 186 N HA 0.069 4.795 4.740 -0.024 0.000 0.202 186 N C -0.853 174.625 175.510 -0.053 0.000 1.119 186 N CA 0.160 53.195 53.050 -0.024 0.000 0.851 186 N CB 1.120 39.595 38.487 -0.021 0.000 0.990 186 N HN -0.100 nan 8.380 nan 0.000 0.497 187 V N 0.813 120.696 119.914 -0.053 0.000 2.384 187 V HA 0.308 4.413 4.120 -0.024 0.000 0.287 187 V C 0.012 176.059 176.094 -0.078 0.000 1.020 187 V CA -0.879 61.363 62.300 -0.098 0.000 0.850 187 V CB 2.091 33.852 31.823 -0.104 0.000 0.987 187 V HN 0.069 nan 8.190 nan 0.000 0.436 188 E N 3.303 123.445 120.200 -0.097 0.000 2.155 188 E HA 0.698 5.033 4.350 -0.024 0.000 0.264 188 E C -0.302 176.253 176.600 -0.075 0.000 0.886 188 E CA -0.389 55.979 56.400 -0.052 0.000 0.752 188 E CB 1.707 31.384 29.700 -0.038 0.000 1.133 188 E HN 0.882 nan 8.360 nan 0.000 0.414 189 G N 2.166 110.949 108.800 -0.029 0.000 2.742 189 G HA2 0.521 4.467 3.960 -0.024 0.000 0.296 189 G HA3 0.521 4.467 3.960 -0.024 0.000 0.296 189 G C -1.102 173.968 174.900 0.284 0.000 1.436 189 G CA -0.361 44.749 45.100 0.016 0.000 0.928 189 G HN 0.373 nan 8.290 nan 0.000 0.520 190 T N 1.339 116.159 114.554 0.443 0.000 2.909 190 T HA 0.582 4.918 4.350 -0.024 0.000 0.299 190 T C -0.807 173.979 174.700 0.144 0.000 1.073 190 T CA -0.478 61.825 62.100 0.338 0.000 0.999 190 T CB 1.533 70.655 68.868 0.423 0.000 1.098 190 T HN 0.359 nan 8.240 nan 0.000 0.477 191 I N 3.474 124.038 120.570 -0.010 0.000 2.389 191 I HA 0.477 4.633 4.170 -0.024 0.000 0.288 191 I C -0.240 175.795 176.117 -0.136 0.000 0.999 191 I CA -0.554 60.630 61.300 -0.192 0.000 1.129 191 I CB 1.297 39.166 38.000 -0.218 0.000 1.288 191 I HN 0.473 nan 8.210 nan 0.000 0.444 192 L N 4.124 125.252 121.223 -0.159 0.000 2.341 192 L HA 0.897 5.223 4.340 -0.024 0.000 0.267 192 L C 0.984 177.769 176.870 -0.141 0.000 1.022 192 L CA -0.546 54.204 54.840 -0.150 0.000 0.844 192 L CB 1.449 43.392 42.059 -0.194 0.000 1.436 192 L HN 0.784 nan 8.230 nan 0.000 0.483 193 G N 0.474 109.239 108.800 -0.059 0.000 2.512 193 G HA2 -0.242 3.703 3.960 -0.024 0.000 0.240 193 G HA3 -0.242 3.703 3.960 -0.024 0.000 0.240 193 G C -0.372 174.507 174.900 -0.036 0.000 1.246 193 G CA 0.006 45.014 45.100 -0.154 0.000 0.919 193 G HN 0.756 nan 8.290 nan 0.000 0.577 194 E N 0.128 120.253 120.200 -0.125 0.000 2.373 194 E HA 0.305 4.641 4.350 -0.024 0.000 0.267 194 E C 0.188 176.786 176.600 -0.003 0.000 1.032 194 E CA -0.264 56.113 56.400 -0.038 0.000 0.889 194 E CB 0.356 30.005 29.700 -0.085 0.000 0.984 194 E HN 0.649 nan 8.360 nan 0.000 0.425 195 H N 3.285 122.316 119.070 -0.065 0.000 2.768 195 H HA 0.351 4.893 4.556 -0.024 0.000 0.228 195 H C -0.207 175.088 175.328 -0.055 0.000 1.812 195 H CA 0.581 56.584 56.048 -0.074 0.000 1.273 195 H CB -0.380 29.340 29.762 -0.071 0.000 1.631 195 H HN 0.565 nan 8.280 nan 0.000 0.526 196 G N 0.471 109.173 108.800 -0.164 0.000 2.635 196 G HA2 -0.063 3.883 3.960 -0.024 0.000 0.194 196 G HA3 -0.063 3.883 3.960 -0.024 0.000 0.194 196 G C 0.040 174.861 174.900 -0.133 0.000 1.198 196 G CA -0.012 44.978 45.100 -0.183 0.000 0.972 196 G HN 0.300 nan 8.290 nan 0.000 0.520 197 D N 0.036 120.372 120.400 -0.106 0.000 2.178 197 D HA 0.103 4.729 4.640 -0.024 0.000 0.201 197 D C 1.955 178.193 176.300 -0.103 0.000 0.980 197 D CA 1.714 55.659 54.000 -0.091 0.000 0.842 197 D CB -0.109 40.648 40.800 -0.072 0.000 0.948 197 D HN 0.566 nan 8.370 nan 0.000 0.472 198 A N 0.722 123.471 122.820 -0.120 0.000 3.019 198 A HA 0.165 4.470 4.320 -0.024 0.000 0.262 198 A C 0.306 177.775 177.584 -0.192 0.000 1.509 198 A CA -0.472 51.471 52.037 -0.156 0.000 1.159 198 A CB -0.921 17.974 19.000 -0.174 0.000 1.042 198 A HN 0.452 nan 8.150 nan 0.000 0.641 199 Q N -0.833 118.867 119.800 -0.166 0.000 2.368 199 Q HA 0.496 4.822 4.340 -0.024 0.000 0.237 199 Q C -0.855 175.014 176.000 -0.218 0.000 0.987 199 Q CA -0.444 55.250 55.803 -0.182 0.000 0.896 199 Q CB 1.108 29.749 28.738 -0.162 0.000 1.241 199 Q HN 0.085 nan 8.270 nan 0.000 0.485 200 V N 2.383 122.153 119.914 -0.240 0.000 2.313 200 V HA 0.282 4.388 4.120 -0.024 0.000 0.262 200 V C -2.211 173.725 176.094 -0.264 0.000 1.011 200 V CA -1.628 60.522 62.300 -0.251 0.000 0.858 200 V CB 0.677 32.342 31.823 -0.263 0.000 1.104 200 V HN 0.779 nan 8.190 nan 0.000 0.456 201 P HA 0.049 nan 4.420 nan 0.000 0.267 201 P C -0.052 176.996 177.300 -0.420 0.000 1.209 201 P CA 0.355 63.039 63.100 -0.694 0.000 0.763 201 P CB 1.586 32.685 31.700 -1.000 0.000 0.816 202 V N 5.368 125.125 119.914 -0.262 0.000 2.112 202 V HA 0.072 4.178 4.120 -0.024 0.000 0.271 202 V C 1.375 177.553 176.094 0.139 0.000 1.465 202 V CA -0.004 62.331 62.300 0.058 0.000 1.419 202 V CB -1.646 30.320 31.823 0.238 0.000 1.409 202 V HN 0.415 nan 8.190 nan 0.000 0.495 203 F N 1.694 121.766 119.950 0.202 0.000 2.250 203 F HA -0.211 4.302 4.527 -0.024 0.000 0.301 203 F C 2.683 178.643 175.800 0.267 0.000 1.077 203 F CA 1.625 59.735 58.000 0.183 0.000 1.348 203 F CB -0.333 38.659 39.000 -0.014 0.000 1.040 203 F HN 0.574 nan 8.300 nan 0.000 0.509 204 S N -0.226 115.712 115.700 0.397 0.000 2.469 204 S HA -0.148 4.308 4.470 -0.024 0.000 0.238 204 S C 1.414 176.123 174.600 0.182 0.000 0.998 204 S CA 0.938 59.306 58.200 0.281 0.000 0.957 204 S CB -0.362 62.974 63.200 0.228 0.000 0.764 204 S HN 0.468 nan 8.310 nan 0.000 0.514 205 K N 0.687 121.175 120.400 0.147 0.000 2.413 205 K HA 0.340 4.645 4.320 -0.024 0.000 0.204 205 K C -0.606 176.010 176.600 0.028 0.000 1.041 205 K CA -0.183 56.114 56.287 0.017 0.000 1.082 205 K CB 1.119 33.527 32.500 -0.154 0.000 0.871 205 K HN 0.167 nan 8.250 nan 0.000 0.535 206 V N 2.368 122.362 119.914 0.134 0.000 2.599 206 V HA 0.004 4.110 4.120 -0.024 0.000 0.300 206 V C 0.243 176.336 176.094 -0.001 0.000 1.034 206 V CA 0.383 62.729 62.300 0.077 0.000 1.115 206 V CB 0.488 32.444 31.823 0.222 0.000 0.934 206 V HN 0.246 nan 8.190 nan 0.000 0.485 207 R N 3.561 124.006 120.500 -0.091 0.000 2.532 207 R HA 0.702 5.027 4.340 -0.024 0.000 0.297 207 R C -1.980 174.207 176.300 -0.188 0.000 0.984 207 R CA -0.491 55.538 56.100 -0.120 0.000 0.884 207 R CB 2.050 32.299 30.300 -0.085 0.000 1.182 207 R HN 0.506 nan 8.270 nan 0.000 0.442 208 V N 5.245 125.017 119.914 -0.238 0.000 2.483 208 V HA 0.238 4.343 4.120 -0.024 0.000 0.297 208 V C 0.112 176.121 176.094 -0.143 0.000 1.027 208 V CA -0.453 61.691 62.300 -0.261 0.000 0.855 208 V CB 1.619 33.126 31.823 -0.526 0.000 0.995 208 V HN 1.032 nan 8.190 nan 0.000 0.424 209 D N 2.168 122.515 120.400 -0.087 0.000 3.110 209 D HA -0.235 4.391 4.640 -0.024 0.000 0.175 209 D C 0.642 176.916 176.300 -0.043 0.000 1.727 209 D CA 2.818 56.790 54.000 -0.046 0.000 1.964 209 D CB -0.615 40.170 40.800 -0.025 0.000 1.348 209 D HN 1.357 nan 8.370 nan 0.000 0.416 210 T N -3.764 110.755 114.554 -0.060 0.000 3.048 210 T HA 0.030 4.366 4.350 -0.024 0.000 0.314 210 T C -1.984 172.673 174.700 -0.072 0.000 1.690 210 T CA -0.313 61.755 62.100 -0.054 0.000 0.988 210 T CB -0.066 68.776 68.868 -0.044 0.000 2.074 210 T HN -0.083 nan 8.240 nan 0.000 0.541 211 D N 3.348 123.718 120.400 -0.051 0.000 2.485 211 D HA 0.402 5.028 4.640 -0.024 0.000 0.256 211 D C -1.412 174.861 176.300 -0.045 0.000 1.141 211 D CA -0.794 53.182 54.000 -0.040 0.000 0.942 211 D CB 1.051 41.840 40.800 -0.019 0.000 1.003 211 D HN 0.589 nan 8.370 nan 0.000 0.507 220 F N 0.921 120.868 119.950 -0.006 0.000 2.547 220 F HA 0.338 4.850 4.527 -0.024 0.000 0.316 220 F C 0.858 176.560 175.800 -0.163 0.000 1.121 220 F CA -0.616 57.329 58.000 -0.092 0.000 0.911 220 F CB 1.913 40.790 39.000 -0.206 0.000 1.179 220 F HN 0.336 nan 8.300 nan 0.000 0.443 221 S N 1.094 116.804 115.700 0.017 0.000 2.645 221 S HA 0.450 4.906 4.470 -0.024 0.000 0.266 221 S C 1.314 175.845 174.600 -0.116 0.000 1.258 221 S CA -0.163 58.005 58.200 -0.054 0.000 0.990 221 S CB 1.319 64.491 63.200 -0.047 0.000 0.967 221 S HN 0.865 nan 8.310 nan 0.000 0.556 222 G N 0.434 109.152 108.800 -0.137 0.000 2.440 222 G HA2 -0.200 3.746 3.960 -0.024 0.000 0.218 222 G HA3 -0.200 3.746 3.960 -0.024 0.000 0.218 222 G C 0.958 175.778 174.900 -0.134 0.000 1.154 222 G CA 0.921 45.916 45.100 -0.174 0.000 0.767 222 G HN 0.807 nan 8.290 nan 0.000 0.552 223 D N 0.510 120.861 120.400 -0.083 0.000 2.178 223 D HA -0.049 4.577 4.640 -0.024 0.000 0.202 223 D C 2.404 178.676 176.300 -0.047 0.000 0.974 223 D CA 0.823 54.790 54.000 -0.056 0.000 0.841 223 D CB -0.064 40.713 40.800 -0.038 0.000 0.953 223 D HN 0.481 nan 8.370 nan 0.000 0.478 224 E N 0.868 121.046 120.200 -0.037 0.000 2.106 224 E HA -0.111 4.225 4.350 -0.024 0.000 0.192 224 E C 2.056 178.638 176.600 -0.030 0.000 0.984 224 E CA 0.696 57.111 56.400 0.026 0.000 0.806 224 E CB 0.142 29.922 29.700 0.133 0.000 0.750 224 E HN 0.235 nan 8.360 nan 0.000 0.458 225 K N 0.598 120.854 120.400 -0.241 0.000 2.026 225 K HA -0.166 4.140 4.320 -0.024 0.000 0.208 225 K C 2.555 179.071 176.600 -0.140 0.000 1.048 225 K CA 1.557 57.520 56.287 -0.540 0.000 0.929 225 K CB -0.284 31.663 32.500 -0.922 0.000 0.713 225 K HN 0.166 nan 8.250 nan 0.000 0.439 226 E N 1.714 121.858 120.200 -0.094 0.000 2.097 226 E HA -0.306 4.030 4.350 -0.024 0.000 0.196 226 E C 1.887 178.504 176.600 0.029 0.000 1.000 226 E CA 1.909 58.303 56.400 -0.010 0.000 0.804 226 E CB -0.725 28.963 29.700 -0.020 0.000 0.740 226 E HN 0.325 nan 8.360 nan 0.000 0.454 227 Q N -0.035 119.778 119.800 0.022 0.000 2.020 227 Q HA -0.001 4.325 4.340 -0.024 0.000 0.202 227 Q C 2.195 178.247 176.000 0.087 0.000 0.982 227 Q CA 1.738 57.567 55.803 0.044 0.000 0.838 227 Q CB -0.469 28.289 28.738 0.032 0.000 0.899 227 Q HN 0.610 nan 8.270 nan 0.000 0.423 228 L N -0.301 121.000 121.223 0.130 0.000 2.042 228 L HA -0.175 4.151 4.340 -0.024 0.000 0.210 228 L C 2.261 179.269 176.870 0.231 0.000 1.076 228 L CA 1.018 55.989 54.840 0.218 0.000 0.749 228 L CB -0.372 41.897 42.059 0.350 0.000 0.893 228 L HN 0.313 nan 8.230 nan 0.000 0.432 229 L N -1.095 120.262 121.223 0.222 0.000 2.291 229 L HA -0.065 4.261 4.340 -0.024 0.000 0.214 229 L C 2.546 179.480 176.870 0.106 0.000 1.120 229 L CA 0.847 55.788 54.840 0.168 0.000 0.799 229 L CB -0.971 41.184 42.059 0.160 0.000 0.925 229 L HN 0.296 nan 8.230 nan 0.000 0.446 230 G N -0.082 108.774 108.800 0.093 0.000 2.394 230 G HA2 -0.217 3.729 3.960 -0.024 0.000 0.214 230 G HA3 -0.217 3.729 3.960 -0.024 0.000 0.214 230 G C 1.107 176.053 174.900 0.075 0.000 1.176 230 G CA 0.542 45.682 45.100 0.067 0.000 0.786 230 G HN 0.254 nan 8.290 nan 0.000 0.533 231 D N 0.348 120.802 120.400 0.090 0.000 2.116 231 D HA -0.130 4.496 4.640 -0.024 0.000 0.193 231 D C 2.396 178.766 176.300 0.117 0.000 0.998 231 D CA 0.794 54.851 54.000 0.094 0.000 0.836 231 D CB -0.427 40.428 40.800 0.092 0.000 0.951 231 D HN 0.226 nan 8.370 nan 0.000 0.449 232 L N 1.048 122.353 121.223 0.135 0.000 2.012 232 L HA -0.217 4.109 4.340 -0.024 0.000 0.210 232 L C 2.229 179.161 176.870 0.105 0.000 1.073 232 L CA 1.850 56.777 54.840 0.145 0.000 0.748 232 L CB -1.127 41.017 42.059 0.143 0.000 0.891 232 L HN -0.091 nan 8.230 nan 0.000 0.431 233 Q N 0.249 120.095 119.800 0.076 0.000 2.030 233 Q HA -0.278 4.048 4.340 -0.024 0.000 0.204 233 Q C 2.303 178.337 176.000 0.057 0.000 0.986 233 Q CA 2.452 58.285 55.803 0.050 0.000 0.843 233 Q CB -0.551 28.209 28.738 0.037 0.000 0.904 233 Q HN 0.691 nan 8.270 nan 0.000 0.420 234 E N -0.872 119.368 120.200 0.066 0.000 2.058 234 E HA -0.216 4.120 4.350 -0.024 0.000 0.194 234 E C 1.937 178.587 176.600 0.085 0.000 0.997 234 E CA 1.426 57.866 56.400 0.067 0.000 0.801 234 E CB -0.412 29.328 29.700 0.068 0.000 0.746 234 E HN 0.385 nan 8.360 nan 0.000 0.450 235 S N -0.656 115.115 115.700 0.119 0.000 2.383 235 S HA -0.106 4.350 4.470 -0.024 0.000 0.227 235 S C 1.933 176.600 174.600 0.111 0.000 1.026 235 S CA 1.106 59.396 58.200 0.149 0.000 0.981 235 S CB -0.257 63.092 63.200 0.247 0.000 0.818 235 S HN 0.448 nan 8.310 nan 0.000 0.472 236 A N 1.713 124.591 122.820 0.096 0.000 1.902 236 A HA -0.009 4.297 4.320 -0.024 0.000 0.217 236 A C 2.210 179.822 177.584 0.047 0.000 1.181 236 A CA 1.527 53.606 52.037 0.070 0.000 0.623 236 A CB -0.536 18.495 19.000 0.050 0.000 0.818 236 A HN 0.533 nan 8.150 nan 0.000 0.443 237 M N -0.034 119.592 119.600 0.042 0.000 2.229 237 M HA -0.097 4.368 4.480 -0.024 0.000 0.264 237 M C 1.301 177.620 176.300 0.032 0.000 1.063 237 M CA 1.110 56.428 55.300 0.029 0.000 1.114 237 M CB -1.421 31.195 32.600 0.027 0.000 1.387 237 M HN 0.340 nan 8.290 nan 0.000 0.420 238 D N 0.299 120.727 120.400 0.047 0.000 2.133 238 D HA -0.127 4.499 4.640 -0.024 0.000 0.195 238 D C 2.219 178.538 176.300 0.032 0.000 0.997 238 D CA 1.211 55.239 54.000 0.046 0.000 0.840 238 D CB -0.140 40.698 40.800 0.063 0.000 0.947 238 D HN 0.173 nan 8.370 nan 0.000 0.452 239 V N 0.925 120.858 119.914 0.031 0.000 2.283 239 V HA -0.155 3.951 4.120 -0.024 0.000 0.243 239 V C 2.534 178.627 176.094 -0.002 0.000 1.039 239 V CA 0.965 63.273 62.300 0.013 0.000 1.016 239 V CB -0.291 31.542 31.823 0.017 0.000 0.650 239 V HN 0.159 nan 8.190 nan 0.000 0.449 240 I N -0.034 120.538 120.570 0.005 0.000 2.315 240 I HA -0.199 3.957 4.170 -0.024 0.000 0.248 240 I C 2.452 178.565 176.117 -0.006 0.000 1.117 240 I CA 1.681 62.978 61.300 -0.004 0.000 1.404 240 I CB -0.283 37.716 38.000 -0.001 0.000 1.071 240 I HN 0.429 nan 8.210 nan 0.000 0.419 241 E N 0.324 120.524 120.200 0.001 0.000 2.132 241 E HA 0.010 4.346 4.350 -0.024 0.000 0.193 241 E C 2.299 178.900 176.600 0.002 0.000 0.951 241 E CA 0.233 56.634 56.400 0.001 0.000 0.843 241 E CB 0.052 29.755 29.700 0.006 0.000 0.807 241 E HN 0.399 nan 8.360 nan 0.000 0.467 242 R N 1.469 121.974 120.500 0.008 0.000 2.055 242 R HA -0.028 4.297 4.340 -0.024 0.000 0.226 242 R C 2.423 178.726 176.300 0.006 0.000 1.135 242 R CA 1.356 57.463 56.100 0.011 0.000 0.959 242 R CB -0.158 30.154 30.300 0.021 0.000 0.854 242 R HN -0.038 nan 8.270 nan 0.000 0.431 243 K N -0.280 120.120 120.400 0.001 0.000 2.167 243 K HA -0.044 4.262 4.320 -0.024 0.000 0.203 243 K C 0.874 177.458 176.600 -0.028 0.000 1.052 243 K CA 1.454 57.734 56.287 -0.011 0.000 0.956 243 K CB 0.269 32.757 32.500 -0.021 0.000 0.735 243 K HN 0.309 nan 8.250 nan 0.000 0.451 244 G N -0.218 108.565 108.800 -0.028 0.000 2.157 244 G HA2 -0.161 3.785 3.960 -0.024 0.000 0.239 244 G HA3 -0.161 3.785 3.960 -0.024 0.000 0.239 244 G C -0.034 174.837 174.900 -0.048 0.000 0.982 244 G CA 0.102 45.183 45.100 -0.032 0.000 0.650 244 G HN 0.817 nan 8.290 nan 0.000 0.527 245 A N -1.196 121.582 122.820 -0.069 0.000 2.560 245 A HA 0.740 5.046 4.320 -0.024 0.000 0.300 245 A C -0.304 177.207 177.584 -0.122 0.000 1.062 245 A CA 0.775 52.757 52.037 -0.091 0.000 0.767 245 A CB 0.724 19.653 19.000 -0.118 0.000 1.288 245 A HN 1.571 nan 8.150 nan 0.000 0.396 246 T N 0.742 115.243 114.554 -0.088 0.000 2.814 246 T HA 0.462 4.797 4.350 -0.024 0.000 0.297 246 T C 0.604 175.207 174.700 -0.160 0.000 0.956 246 T CA 0.994 63.046 62.100 -0.080 0.000 1.123 246 T CB 0.497 69.369 68.868 0.006 0.000 0.902 246 T HN 0.788 nan 8.240 nan 0.000 0.528 247 E N 2.636 122.672 120.200 -0.274 0.000 3.844 247 E HA 0.137 4.473 4.350 -0.024 0.000 0.201 247 E C 1.178 177.635 176.600 -0.238 0.000 1.278 247 E CA -0.261 55.885 56.400 -0.422 0.000 1.565 247 E CB -0.153 29.019 29.700 -0.880 0.000 1.543 247 E HN 0.816 nan 8.360 nan 0.000 0.584 248 W N 1.350 122.666 121.300 0.025 0.000 2.358 248 W HA 0.003 4.649 4.660 -0.024 0.000 0.303 248 W C 2.115 178.657 176.519 0.037 0.000 1.208 248 W CA 0.519 57.881 57.345 0.029 0.000 1.274 248 W CB -0.494 28.978 29.460 0.021 0.000 1.138 248 W HN 0.308 nan 8.180 nan 0.000 0.515 249 G N 1.903 110.846 108.800 0.237 0.000 2.545 249 G HA2 -0.280 3.666 3.960 -0.024 0.000 0.217 249 G HA3 -0.280 3.666 3.960 -0.024 0.000 0.217 249 G C -0.415 174.610 174.900 0.208 0.000 1.218 249 G CA 1.629 46.850 45.100 0.201 0.000 0.787 249 G HN 0.140 nan 8.290 nan 0.000 0.571 250 P HA -0.016 nan 4.420 nan 0.000 0.217 250 P C 2.105 179.306 177.300 -0.165 0.000 1.151 250 P CA 1.964 65.100 63.100 0.061 0.000 0.828 250 P CB -0.212 31.508 31.700 0.034 0.000 0.788 251 A N 0.599 123.394 122.820 -0.041 0.000 1.865 251 A HA -0.230 4.076 4.320 -0.024 0.000 0.217 251 A C 2.538 180.118 177.584 -0.007 0.000 1.191 251 A CA 2.408 54.429 52.037 -0.026 0.000 0.623 251 A CB -1.238 17.829 19.000 0.112 0.000 0.826 251 A HN 0.058 nan 8.150 nan 0.000 0.444 252 R N -0.234 120.312 120.500 0.076 0.000 2.073 252 R HA 0.011 4.337 4.340 -0.024 0.000 0.229 252 R C 2.188 178.548 176.300 0.100 0.000 1.120 252 R CA 1.787 57.933 56.100 0.076 0.000 0.967 252 R CB -1.298 29.061 30.300 0.099 0.000 0.862 252 R HN 0.396 nan 8.270 nan 0.000 0.436 253 G N -0.273 108.618 108.800 0.151 0.000 2.421 253 G HA2 -0.210 3.735 3.960 -0.024 0.000 0.216 253 G HA3 -0.210 3.735 3.960 -0.024 0.000 0.216 253 G C 1.449 176.428 174.900 0.132 0.000 1.171 253 G CA 1.044 46.329 45.100 0.308 0.000 0.775 253 G HN 0.222 nan 8.290 nan 0.000 0.543 254 V N 1.764 121.476 119.914 -0.337 0.000 2.252 254 V HA -0.219 3.887 4.120 -0.024 0.000 0.249 254 V C 3.372 179.410 176.094 -0.093 0.000 1.056 254 V CA 2.246 64.318 62.300 -0.381 0.000 1.022 254 V CB -1.043 30.476 31.823 -0.506 0.000 0.641 254 V HN 0.493 nan 8.190 nan 0.000 0.445 255 A N -1.219 121.571 122.820 -0.051 0.000 1.940 255 A HA -0.318 3.988 4.320 -0.024 0.000 0.219 255 A C 2.151 179.776 177.584 0.067 0.000 1.176 255 A CA 2.238 54.270 52.037 -0.008 0.000 0.631 255 A CB -0.995 17.990 19.000 -0.025 0.000 0.814 255 A HN 0.795 nan 8.150 nan 0.000 0.446 256 H N -0.887 118.179 119.070 -0.005 0.000 2.319 256 H HA -0.134 4.409 4.556 -0.022 0.000 0.299 256 H C 2.103 177.446 175.328 0.024 0.000 1.092 256 H CA 1.826 57.885 56.048 0.019 0.000 1.302 256 H CB -0.120 29.680 29.762 0.062 0.000 1.373 256 H HN 0.479 nan 8.280 nan 0.000 0.497 257 M N -0.130 119.504 119.600 0.057 0.000 2.229 257 M HA -0.140 4.326 4.480 -0.024 0.000 0.264 257 M C 2.452 178.757 176.300 0.007 0.000 1.063 257 M CA 0.829 56.117 55.300 -0.020 0.000 1.114 257 M CB 0.168 32.791 32.600 0.039 0.000 1.387 257 M HN 0.154 nan 8.290 nan 0.000 0.420 258 V N 0.345 120.267 119.914 0.014 0.000 2.358 258 V HA -0.246 3.860 4.120 -0.024 0.000 0.246 258 V C 2.209 178.293 176.094 -0.018 0.000 1.047 258 V CA 2.024 64.324 62.300 0.001 0.000 1.035 258 V CB -0.661 31.157 31.823 -0.009 0.000 0.658 258 V HN 0.504 nan 8.190 nan 0.000 0.452 259 E N 0.288 120.470 120.200 -0.031 0.000 2.077 259 E HA -0.235 4.101 4.350 -0.024 0.000 0.193 259 E C 2.237 178.816 176.600 -0.035 0.000 0.989 259 E CA 1.383 57.713 56.400 -0.116 0.000 0.800 259 E CB -0.265 29.380 29.700 -0.091 0.000 0.746 259 E HN 0.564 nan 8.360 nan 0.000 0.452 260 A N 0.626 123.469 122.820 0.038 0.000 1.940 260 A HA -0.180 4.126 4.320 -0.024 0.000 0.219 260 A C 2.090 179.706 177.584 0.053 0.000 1.176 260 A CA 1.378 53.447 52.037 0.055 0.000 0.631 260 A CB -0.518 18.487 19.000 0.009 0.000 0.814 260 A HN 0.329 nan 8.150 nan 0.000 0.446 261 I N -0.735 119.855 120.570 0.034 0.000 2.235 261 I HA -0.170 3.986 4.170 -0.024 0.000 0.241 261 I C 2.312 178.470 176.117 0.068 0.000 1.085 261 I CA 0.893 62.218 61.300 0.041 0.000 1.378 261 I CB -0.309 37.709 38.000 0.029 0.000 1.076 261 I HN 0.241 nan 8.210 nan 0.000 0.415 262 L N -0.204 121.061 121.223 0.069 0.000 2.141 262 L HA -0.205 4.121 4.340 -0.024 0.000 0.209 262 L C 2.115 179.143 176.870 0.263 0.000 1.094 262 L CA 1.470 56.386 54.840 0.126 0.000 0.763 262 L CB -0.709 41.404 42.059 0.090 0.000 0.908 262 L HN 0.392 nan 8.230 nan 0.000 0.437 263 H N -1.342 117.747 119.070 0.032 0.000 2.539 263 H HA -0.035 4.506 4.556 -0.024 0.000 0.269 263 H C 0.035 175.380 175.328 0.028 0.000 0.980 263 H CA -0.221 55.845 56.048 0.030 0.000 1.152 263 H CB 0.415 30.198 29.762 0.034 0.000 1.407 263 H HN 0.190 nan 8.280 nan 0.000 0.564 264 D N 1.180 121.664 120.400 0.140 0.000 2.697 264 D HA -0.166 4.460 4.640 -0.024 0.000 0.238 264 D C 1.521 177.866 176.300 0.074 0.000 1.152 264 D CA 0.950 54.998 54.000 0.080 0.000 0.666 264 D CB -0.865 39.968 40.800 0.056 0.000 1.037 264 D HN 0.565 nan 8.370 nan 0.000 0.423 265 T N -2.847 111.761 114.554 0.090 0.000 2.985 265 T HA 0.201 4.537 4.350 -0.024 0.000 0.266 265 T C 2.041 176.777 174.700 0.061 0.000 1.076 265 T CA 1.204 63.354 62.100 0.083 0.000 1.135 265 T CB -0.040 68.891 68.868 0.106 0.000 0.890 265 T HN 1.214 nan 8.240 nan 0.000 0.480 266 G N 1.335 110.164 108.800 0.049 0.000 2.162 266 G HA2 -0.257 3.689 3.960 -0.024 0.000 0.260 266 G HA3 -0.257 3.689 3.960 -0.024 0.000 0.260 266 G C -0.178 174.749 174.900 0.045 0.000 0.976 266 G CA 0.250 45.374 45.100 0.039 0.000 0.655 266 G HN 0.721 nan 8.290 nan 0.000 0.533 267 E N -0.457 119.775 120.200 0.053 0.000 2.437 267 E HA 0.348 4.684 4.350 -0.024 0.000 0.263 267 E C 0.222 176.847 176.600 0.043 0.000 1.030 267 E CA 0.004 56.441 56.400 0.062 0.000 0.934 267 E CB 1.272 31.018 29.700 0.076 0.000 0.943 267 E HN 0.118 nan 8.360 nan 0.000 0.444 268 V N 4.767 124.724 119.914 0.071 0.000 2.350 268 V HA 0.322 4.428 4.120 -0.024 0.000 0.276 268 V C -0.048 176.085 176.094 0.065 0.000 1.028 268 V CA -0.263 62.082 62.300 0.075 0.000 0.860 268 V CB 0.331 32.246 31.823 0.153 0.000 0.990 268 V HN 0.451 nan 8.190 nan 0.000 0.453 269 L N 6.814 128.030 121.223 -0.011 0.000 2.327 269 L HA 0.647 4.973 4.340 -0.024 0.000 0.258 269 L C -2.524 174.290 176.870 -0.093 0.000 1.024 269 L CA -2.011 52.804 54.840 -0.041 0.000 0.825 269 L CB 3.364 45.352 42.059 -0.118 0.000 1.386 269 L HN 0.378 nan 8.230 nan 0.000 0.417 270 P HA 0.393 nan 4.420 nan 0.000 0.280 270 P C -1.456 175.739 177.300 -0.174 0.000 1.244 270 P CA -0.146 62.856 63.100 -0.162 0.000 0.784 270 P CB 1.737 33.351 31.700 -0.143 0.000 0.913 271 A N 1.947 124.663 122.820 -0.173 0.000 2.594 271 A HA 0.480 4.786 4.320 -0.024 0.000 0.296 271 A C -0.669 176.822 177.584 -0.155 0.000 1.061 271 A CA -0.605 51.335 52.037 -0.161 0.000 0.689 271 A CB 1.086 20.017 19.000 -0.115 0.000 1.280 271 A HN 0.391 nan 8.150 nan 0.000 0.406 272 S N 0.739 116.356 115.700 -0.138 0.000 2.439 272 S HA 0.593 5.049 4.470 -0.024 0.000 0.282 272 S C -0.407 174.099 174.600 -0.156 0.000 1.170 272 S CA -0.203 57.916 58.200 -0.135 0.000 1.054 272 S CB -0.253 62.899 63.200 -0.080 0.000 0.956 272 S HN 1.046 nan 8.310 nan 0.000 0.490 273 V N 4.370 124.149 119.914 -0.225 0.000 3.102 273 V HA 0.505 4.611 4.120 -0.024 0.000 0.312 273 V C -0.351 175.547 176.094 -0.326 0.000 1.135 273 V CA -1.209 60.940 62.300 -0.251 0.000 1.022 273 V CB 2.281 33.967 31.823 -0.229 0.000 1.056 273 V HN 0.785 nan 8.190 nan 0.000 0.436 274 K N 2.330 122.489 120.400 -0.401 0.000 2.379 274 K HA 0.390 4.696 4.320 -0.024 0.000 0.284 274 K C -0.974 175.413 176.600 -0.355 0.000 1.044 274 K CA 0.372 56.394 56.287 -0.442 0.000 0.974 274 K CB -0.084 31.944 32.500 -0.787 0.000 0.962 274 K HN 0.528 nan 8.250 nan 0.000 0.474 275 L N 4.191 125.243 121.223 -0.284 0.000 2.325 275 L HA 0.394 4.720 4.340 -0.024 0.000 0.279 275 L C 0.172 176.971 176.870 -0.118 0.000 1.054 275 L CA -0.348 54.368 54.840 -0.206 0.000 0.804 275 L CB 1.417 43.346 42.059 -0.216 0.000 1.200 275 L HN 0.706 nan 8.230 nan 0.000 0.436 276 E N 1.912 122.060 120.200 -0.087 0.000 4.129 276 E HA 0.295 4.631 4.350 -0.024 0.000 0.222 276 E C 0.541 177.122 176.600 -0.032 0.000 1.179 276 E CA 0.096 56.467 56.400 -0.048 0.000 1.334 276 E CB 1.125 30.791 29.700 -0.057 0.000 1.202 276 E HN 0.998 nan 8.360 nan 0.000 0.428 277 G N 1.303 110.100 108.800 -0.006 0.000 2.218 277 G HA2 -0.242 3.703 3.960 -0.024 0.000 0.216 277 G HA3 -0.242 3.703 3.960 -0.024 0.000 0.216 277 G C 0.153 175.034 174.900 -0.032 0.000 0.994 277 G CA -0.528 44.565 45.100 -0.012 0.000 0.637 277 G HN 0.307 nan 8.290 nan 0.000 0.505 278 E N -0.428 119.748 120.200 -0.040 0.000 2.413 278 E HA 0.541 4.877 4.350 -0.024 0.000 0.263 278 E C 0.831 177.469 176.600 0.063 0.000 1.015 278 E CA -0.014 56.321 56.400 -0.109 0.000 0.916 278 E CB -0.180 29.436 29.700 -0.140 0.000 0.947 278 E HN 0.478 nan 8.360 nan 0.000 0.440 279 F N 0.673 120.603 119.950 -0.034 0.000 3.006 279 F HA -0.276 4.242 4.527 -0.015 0.000 0.289 279 F C 1.057 176.702 175.800 -0.258 0.000 0.772 279 F CA 0.925 58.903 58.000 -0.037 0.000 1.162 279 F CB -1.786 37.297 39.000 0.138 0.000 1.382 279 F HN 0.851 nan 8.300 nan 0.000 0.406 283 E N -0.267 120.053 120.200 0.199 0.000 2.433 283 E HA 0.354 4.690 4.350 -0.024 0.000 0.264 283 E C -0.881 175.769 176.600 0.084 0.000 0.960 283 E CA -0.920 55.536 56.400 0.093 0.000 0.866 283 E CB 1.848 31.583 29.700 0.057 0.000 1.615 283 E HN 0.366 nan 8.360 nan 0.000 0.442 284 D N -0.519 119.910 120.400 0.048 0.000 2.702 284 D HA -0.190 4.436 4.640 -0.024 0.000 0.233 284 D C -1.173 175.160 176.300 0.054 0.000 1.164 284 D CA 2.067 56.099 54.000 0.053 0.000 0.638 284 D CB -0.829 40.015 40.800 0.074 0.000 1.041 284 D HN 0.626 nan 8.370 nan 0.000 0.422 285 T N -1.846 112.720 114.554 0.019 0.000 2.749 285 T HA 0.772 5.108 4.350 -0.024 0.000 0.310 285 T C -2.110 172.547 174.700 -0.072 0.000 1.496 285 T CA 0.035 62.157 62.100 0.036 0.000 1.006 285 T CB 1.329 70.285 68.868 0.147 0.000 1.457 285 T HN 0.722 nan 8.240 nan 0.000 0.497 286 A N 2.181 124.975 122.820 -0.043 0.000 2.513 286 A HA 0.845 5.151 4.320 -0.024 0.000 0.296 286 A C -1.382 176.165 177.584 -0.061 0.000 1.052 286 A CA -0.669 51.243 52.037 -0.208 0.000 0.714 286 A CB 0.542 19.428 19.000 -0.189 0.000 1.279 286 A HN 1.349 nan 8.150 nan 0.000 0.397 287 F N -0.124 119.761 119.950 -0.109 0.000 2.877 287 F HA 0.764 5.280 4.527 -0.019 0.000 0.319 287 F C 0.381 176.096 175.800 -0.142 0.000 1.174 287 F CA -0.755 57.173 58.000 -0.120 0.000 0.903 287 F CB 0.537 39.453 39.000 -0.141 0.000 1.357 287 F HN 0.884 nan 8.300 nan 0.000 0.472 288 G N 1.021 109.901 108.800 0.133 0.000 2.299 288 G HA2 0.507 4.452 3.960 -0.024 0.000 0.256 288 G HA3 0.507 4.452 3.960 -0.024 0.000 0.256 288 G C -0.801 174.060 174.900 -0.064 0.000 1.259 288 G CA 0.203 45.286 45.100 -0.028 0.000 0.943 288 G HN 1.369 nan 8.290 nan 0.000 0.479 289 V N 0.766 120.572 119.914 -0.180 0.000 3.078 289 V HA 0.754 4.860 4.120 -0.024 0.000 0.311 289 V C -2.813 173.131 176.094 -0.249 0.000 1.138 289 V CA -3.091 59.092 62.300 -0.196 0.000 1.007 289 V CB 2.373 34.152 31.823 -0.074 0.000 1.045 289 V HN 0.465 nan 8.190 nan 0.000 0.432 290 P HA 0.442 nan 4.420 nan 0.000 0.276 290 P C -0.669 176.498 177.300 -0.221 0.000 1.243 290 P CA -0.041 62.793 63.100 -0.443 0.000 0.768 290 P CB 1.071 32.188 31.700 -0.973 0.000 0.856 291 V N 1.410 121.237 119.914 -0.145 0.000 2.789 291 V HA 0.575 4.681 4.120 -0.024 0.000 0.311 291 V C -0.353 175.710 176.094 -0.051 0.000 1.073 291 V CA -1.232 61.011 62.300 -0.095 0.000 0.921 291 V CB 2.316 34.079 31.823 -0.100 0.000 1.009 291 V HN 0.342 nan 8.190 nan 0.000 0.426 292 R N 3.229 123.711 120.500 -0.030 0.000 2.340 292 R HA 0.635 4.961 4.340 -0.024 0.000 0.300 292 R C -1.091 175.199 176.300 -0.017 0.000 1.069 292 R CA -0.506 55.591 56.100 -0.006 0.000 0.984 292 R CB 0.860 31.165 30.300 0.007 0.000 1.003 292 R HN 0.874 nan 8.270 nan 0.000 0.459 293 L N 3.307 124.523 121.223 -0.011 0.000 2.334 293 L HA 0.695 5.021 4.340 -0.024 0.000 0.275 293 L C 0.667 177.542 176.870 0.009 0.000 1.036 293 L CA -0.393 54.441 54.840 -0.011 0.000 0.807 293 L CB 2.003 44.049 42.059 -0.022 0.000 1.231 293 L HN 0.920 nan 8.230 nan 0.000 0.438 294 G N -0.252 108.555 108.800 0.012 0.000 2.427 294 G HA2 0.162 4.108 3.960 -0.024 0.000 0.306 294 G HA3 0.162 4.108 3.960 -0.024 0.000 0.306 294 G C 0.135 175.051 174.900 0.027 0.000 1.280 294 G CA 0.093 45.209 45.100 0.026 0.000 0.837 294 G HN 0.434 nan 8.290 nan 0.000 0.482 295 S N 0.366 116.086 115.700 0.033 0.000 2.389 295 S HA -0.200 4.256 4.470 -0.024 0.000 0.231 295 S C 1.810 176.424 174.600 0.022 0.000 1.052 295 S CA 1.827 60.047 58.200 0.033 0.000 1.053 295 S CB -0.216 63.002 63.200 0.029 0.000 0.886 295 S HN 0.558 nan 8.310 nan 0.000 0.456 296 N N 0.794 119.501 118.700 0.011 0.000 2.412 296 N HA 0.197 4.923 4.740 -0.024 0.000 0.184 296 N C 1.298 176.802 175.510 -0.009 0.000 1.101 296 N CA 0.863 53.913 53.050 0.000 0.000 0.881 296 N CB 0.488 38.971 38.487 -0.006 0.000 0.969 296 N HN 0.549 nan 8.380 nan 0.000 0.459 297 G N 0.288 109.084 108.800 -0.006 0.000 3.050 297 G HA2 -0.266 3.680 3.960 -0.024 0.000 0.234 297 G HA3 -0.266 3.680 3.960 -0.024 0.000 0.234 297 G C -0.650 174.235 174.900 -0.026 0.000 1.521 297 G CA -0.213 44.878 45.100 -0.015 0.000 1.090 297 G HN 0.050 nan 8.290 nan 0.000 0.556 298 V N 3.498 123.386 119.914 -0.043 0.000 2.389 298 V HA 0.450 4.556 4.120 -0.024 0.000 0.264 298 V C 0.594 176.661 176.094 -0.045 0.000 1.049 298 V CA -0.421 61.847 62.300 -0.053 0.000 0.932 298 V CB 1.144 32.920 31.823 -0.079 0.000 1.011 298 V HN 0.548 nan 8.190 nan 0.000 0.475 302 I N 1.841 122.356 120.570 -0.092 0.000 2.315 302 I HA 0.274 4.430 4.170 -0.024 0.000 0.291 302 I C -0.475 175.566 176.117 -0.126 0.000 1.006 302 I CA -1.235 59.997 61.300 -0.113 0.000 1.265 302 I CB 1.650 39.571 38.000 -0.131 0.000 1.387 302 I HN 0.323 nan 8.210 nan 0.000 0.475 303 V N 6.431 126.277 119.914 -0.113 0.000 2.348 303 V HA 0.147 4.253 4.120 -0.024 0.000 0.270 303 V C 0.343 176.347 176.094 -0.150 0.000 1.037 303 V CA -0.616 61.642 62.300 -0.069 0.000 0.872 303 V CB 0.717 32.570 31.823 0.050 0.000 1.002 303 V HN 0.687 nan 8.190 nan 0.000 0.464 304 E N 5.226 125.292 120.200 -0.223 0.000 1.892 304 E HA 0.101 4.437 4.350 -0.024 0.000 0.271 304 E C -0.638 175.996 176.600 0.056 0.000 1.146 304 E CA -0.419 55.685 56.400 -0.494 0.000 1.096 304 E CB 0.324 29.598 29.700 -0.709 0.000 1.155 304 E HN 0.590 nan 8.360 nan 0.000 0.458 305 W N 1.490 122.896 121.300 0.176 0.000 2.209 305 W HA -0.031 4.616 4.660 -0.022 0.000 0.344 305 W C 0.769 177.419 176.519 0.219 0.000 1.285 305 W CA -0.641 56.818 57.345 0.189 0.000 1.267 305 W CB -0.127 29.462 29.460 0.215 0.000 1.167 305 W HN 0.344 nan 8.180 nan 0.000 0.574 306 D N 2.529 123.139 120.400 0.350 0.000 2.380 306 D HA 0.353 4.979 4.640 -0.024 0.000 0.230 306 D C -0.449 175.997 176.300 0.244 0.000 1.154 306 D CA -0.087 54.058 54.000 0.242 0.000 0.859 306 D CB 0.142 41.026 40.800 0.140 0.000 1.045 306 D HN 0.144 nan 8.370 nan 0.000 0.495 307 L N 2.313 123.697 121.223 0.267 0.000 2.431 307 L HA 0.386 4.712 4.340 -0.024 0.000 0.260 307 L C 0.804 177.778 176.870 0.173 0.000 1.098 307 L CA -1.233 53.742 54.840 0.226 0.000 0.800 307 L CB 0.674 42.859 42.059 0.210 0.000 1.210 307 L HN 0.451 nan 8.230 nan 0.000 0.465 308 D N -1.320 119.187 120.400 0.178 0.000 2.383 308 D HA 0.009 4.635 4.640 -0.024 0.000 0.248 308 D C 0.318 176.712 176.300 0.158 0.000 1.170 308 D CA -0.428 53.672 54.000 0.168 0.000 0.977 308 D CB 0.621 41.540 40.800 0.198 0.000 1.120 308 D HN 0.402 nan 8.370 nan 0.000 0.481 309 D N -0.587 119.899 120.400 0.144 0.000 2.133 309 D HA -0.237 4.389 4.640 -0.024 0.000 0.195 309 D C 1.548 177.928 176.300 0.134 0.000 0.997 309 D CA 1.352 55.425 54.000 0.122 0.000 0.840 309 D CB -0.628 40.238 40.800 0.110 0.000 0.947 309 D HN 0.606 nan 8.370 nan 0.000 0.452 310 Y N 1.638 121.974 120.300 0.060 0.000 2.181 310 Y HA -0.185 4.352 4.550 -0.022 0.000 0.288 310 Y C 1.877 177.807 175.900 0.049 0.000 1.146 310 Y CA 1.747 59.878 58.100 0.052 0.000 1.164 310 Y CB -0.151 38.344 38.460 0.060 0.000 0.982 310 Y HN -0.000 nan 8.280 nan 0.000 0.515 311 E N -0.205 119.927 120.200 -0.113 0.000 2.158 311 E HA -0.166 4.170 4.350 -0.024 0.000 0.191 311 E C 2.133 178.644 176.600 -0.149 0.000 0.982 311 E CA 1.017 57.285 56.400 -0.219 0.000 0.823 311 E CB -0.132 29.578 29.700 0.017 0.000 0.766 311 E HN 0.645 nan 8.360 nan 0.000 0.468 312 Q N 0.745 120.524 119.800 -0.035 0.000 2.124 312 Q HA -0.173 4.153 4.340 -0.024 0.000 0.202 312 Q C 1.384 177.364 176.000 -0.033 0.000 0.977 312 Q CA 1.154 56.961 55.803 0.007 0.000 0.850 312 Q CB 0.008 28.786 28.738 0.067 0.000 0.901 312 Q HN 0.250 nan 8.270 nan 0.000 0.429 313 D N 0.636 120.994 120.400 -0.070 0.000 2.178 313 D HA -0.083 4.543 4.640 -0.024 0.000 0.202 313 D C 1.878 178.082 176.300 -0.159 0.000 0.974 313 D CA 0.833 54.785 54.000 -0.080 0.000 0.841 313 D CB -0.016 40.751 40.800 -0.054 0.000 0.953 313 D HN 0.209 nan 8.370 nan 0.000 0.478 314 L N -0.017 121.047 121.223 -0.265 0.000 2.156 314 L HA -0.009 4.317 4.340 -0.024 0.000 0.208 314 L C 2.455 179.136 176.870 -0.316 0.000 1.095 314 L CA 0.467 55.127 54.840 -0.300 0.000 0.770 314 L CB -0.258 41.565 42.059 -0.394 0.000 0.914 314 L HN 0.038 nan 8.230 nan 0.000 0.439 315 M N -0.105 119.314 119.600 -0.302 0.000 2.132 315 M HA -0.182 4.283 4.480 -0.024 0.000 0.263 315 M C 2.373 178.382 176.300 -0.484 0.000 1.065 315 M CA 1.936 56.982 55.300 -0.424 0.000 1.122 315 M CB -0.054 32.381 32.600 -0.275 0.000 1.365 315 M HN 0.259 nan 8.290 nan 0.000 0.411 316 A N 0.209 122.896 122.820 -0.222 0.000 1.933 316 A HA -0.190 4.116 4.320 -0.024 0.000 0.218 316 A C 1.626 179.055 177.584 -0.258 0.000 1.175 316 A CA 2.062 53.979 52.037 -0.201 0.000 0.628 316 A CB -0.874 18.165 19.000 0.064 0.000 0.814 316 A HN 0.530 nan 8.150 nan 0.000 0.444 317 D N 0.206 120.473 120.400 -0.222 0.000 2.097 317 D HA -0.074 4.552 4.640 -0.024 0.000 0.195 317 D C 2.255 178.399 176.300 -0.260 0.000 0.989 317 D CA 1.624 55.508 54.000 -0.194 0.000 0.827 317 D CB -0.493 40.209 40.800 -0.163 0.000 0.966 317 D HN 0.411 nan 8.370 nan 0.000 0.456 318 A N 0.992 123.582 122.820 -0.384 0.000 1.933 318 A HA -0.072 4.234 4.320 -0.024 0.000 0.218 318 A C 2.293 179.580 177.584 -0.496 0.000 1.175 318 A CA 2.329 54.088 52.037 -0.463 0.000 0.628 318 A CB -0.748 17.851 19.000 -0.669 0.000 0.814 318 A HN 0.242 nan 8.150 nan 0.000 0.444 319 A N 0.121 122.554 122.820 -0.644 0.000 1.845 319 A HA -0.206 4.100 4.320 -0.024 0.000 0.215 319 A C 1.922 179.408 177.584 -0.163 0.000 1.195 319 A CA 1.714 53.496 52.037 -0.426 0.000 0.616 319 A CB -0.718 17.834 19.000 -0.746 0.000 0.832 319 A HN 0.633 nan 8.150 nan 0.000 0.443 320 E N -0.412 119.696 120.200 -0.155 0.000 2.077 320 E HA -0.229 4.107 4.350 -0.024 0.000 0.193 320 E C 2.122 178.697 176.600 -0.042 0.000 0.989 320 E CA 1.402 57.766 56.400 -0.060 0.000 0.800 320 E CB -0.203 29.468 29.700 -0.049 0.000 0.746 320 E HN 0.670 nan 8.360 nan 0.000 0.452 321 K N 1.229 121.585 120.400 -0.073 0.000 2.032 321 K HA -0.162 4.144 4.320 -0.024 0.000 0.209 321 K C 2.153 178.747 176.600 -0.011 0.000 1.048 321 K CA 1.142 57.400 56.287 -0.048 0.000 0.927 321 K CB -0.091 32.365 32.500 -0.073 0.000 0.712 321 K HN 0.079 nan 8.250 nan 0.000 0.441 322 L N 0.487 121.706 121.223 -0.006 0.000 2.141 322 L HA -0.132 4.194 4.340 -0.024 0.000 0.209 322 L C 2.650 179.585 176.870 0.109 0.000 1.094 322 L CA 0.879 55.755 54.840 0.059 0.000 0.763 322 L CB -0.373 41.736 42.059 0.082 0.000 0.908 322 L HN 0.281 nan 8.230 nan 0.000 0.437 323 S N -0.168 115.583 115.700 0.085 0.000 2.348 323 S HA -0.201 4.254 4.470 -0.024 0.000 0.221 323 S C 1.656 176.324 174.600 0.113 0.000 1.033 323 S CA 1.598 59.864 58.200 0.111 0.000 1.010 323 S CB -0.116 63.130 63.200 0.077 0.000 0.891 323 S HN 0.391 nan 8.310 nan 0.000 0.442 324 D N 0.973 121.410 120.400 0.063 0.000 2.084 324 D HA -0.088 4.537 4.640 -0.024 0.000 0.194 324 D C 2.315 178.637 176.300 0.037 0.000 0.990 324 D CA 1.182 55.206 54.000 0.041 0.000 0.826 324 D CB -0.574 40.235 40.800 0.015 0.000 0.971 324 D HN 0.546 nan 8.370 nan 0.000 0.453 325 Q N -0.733 119.091 119.800 0.040 0.000 2.152 325 Q HA -0.218 4.108 4.340 -0.024 0.000 0.206 325 Q C 2.073 178.090 176.000 0.028 0.000 0.985 325 Q CA 1.122 56.941 55.803 0.027 0.000 0.863 325 Q CB -0.260 28.499 28.738 0.035 0.000 0.904 325 Q HN 0.389 nan 8.270 nan 0.000 0.422 326 Y N 1.924 122.233 120.300 0.014 0.000 2.224 326 Y HA -0.230 4.309 4.550 -0.020 0.000 0.289 326 Y C 1.629 177.542 175.900 0.020 0.000 1.146 326 Y CA 1.463 59.578 58.100 0.025 0.000 1.182 326 Y CB -0.063 38.428 38.460 0.051 0.000 0.983 326 Y HN 0.099 nan 8.280 nan 0.000 0.524 327 D N -0.177 120.181 120.400 -0.070 0.000 2.263 327 D HA -0.136 4.490 4.640 -0.024 0.000 0.208 327 D C 1.830 178.035 176.300 -0.158 0.000 0.971 327 D CA 1.076 55.014 54.000 -0.103 0.000 0.867 327 D CB 0.026 40.825 40.800 -0.001 0.000 0.929 327 D HN 0.455 nan 8.370 nan 0.000 0.492 328 K N 0.196 120.504 120.400 -0.153 0.000 2.098 328 K HA 0.035 4.341 4.320 -0.024 0.000 0.203 328 K C 2.064 178.551 176.600 -0.188 0.000 1.051 328 K CA 0.591 56.799 56.287 -0.132 0.000 0.957 328 K CB 0.130 32.579 32.500 -0.085 0.000 0.738 328 K HN 0.230 nan 8.250 nan 0.000 0.447 329 I N -1.700 118.703 120.570 -0.277 0.000 3.875 329 I HA 0.129 4.285 4.170 -0.024 0.000 0.329 329 I C 0.817 176.658 176.117 -0.459 0.000 1.295 329 I CA -0.452 60.662 61.300 -0.309 0.000 1.129 329 I CB 0.428 38.266 38.000 -0.271 0.000 1.008 329 I HN -0.123 nan 8.210 nan 0.000 0.413 330 S N 0.000 115.364 115.700 -0.560 0.000 2.498 330 S HA 0.000 4.456 4.470 -0.024 0.000 0.327 330 S CA 0.000 57.886 58.200 -0.523 0.000 1.107 330 S CB 0.000 62.944 63.200 -0.427 0.000 0.593 330 S HN 0.000 nan 8.310 nan 0.000 0.517