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 1cy2_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKALVIVESP AKAKTINKYL GSDYVVKSSV GHIRDLPXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX DERGALVNRM GVDPWHNWEA HYEVLPGKEK VVSELKQLAE DATA SEQUENCE KADHIYLATD LDREGEAIAW HLREVIGGDD ARYSRVVFNE ITKNAIRQAF DATA SEQUENCE NKPGELNIDR VNAQQARRFM DRVVGYMVSP LLWKKIARGL SAGRVQSVAV DATA SEQUENCE RLVVEREREI KAFVPEEFWE VDASTTTPSG EALALQVTHQ NDKPFRPVNK DATA SEQUENCE EQTQAAVSLL EKARYSVLER EDKPTTSKPG APFITSTLQQ AASTRLGFGV DATA SEQUENCE KKTMMMAQRL YEAGYITYMR TDSTNLSQDA VNMVRGYISD NFGKKYLPES DATA SEQUENCE PNQYAXXXXX XXAHEAIRPS DVNVMAESLK DMEADAQKLY QLIWRQFVAC DATA SEQUENCE QMTPAKYDST TLTVGAGDFR LKARGRILRF DGWTKVMPAL XXXXXXRILP DATA SEQUENCE AVNKGDALTL VELTPAQHFT KPPARFSEAS LVKELEKRGI GRPSTYASII DATA SEQUENCE STIQDRGYVR VENRRFYAEK MGEIVTDRLE ENFRELMNYD FTAQMENSLD DATA SEQUENCE QVANHEAEWK AVLDHFFSDF TQQLDKAEKD PEEGGMRPNQ MVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.885 174.900 -0.024 0.000 0.946 2 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 3 K N 0.573 120.956 120.400 -0.028 0.000 2.219 3 K HA 0.643 4.962 4.320 -0.002 0.000 0.258 3 K C 0.496 177.092 176.600 -0.007 0.000 1.008 3 K CA 0.049 56.306 56.287 -0.050 0.000 0.928 3 K CB 1.425 33.899 32.500 -0.043 0.000 0.983 3 K HN 0.244 nan 8.250 nan 0.000 0.484 4 A N 1.952 124.756 122.820 -0.027 0.000 2.327 4 A HA 0.340 4.659 4.320 -0.002 0.000 0.283 4 A C -0.824 176.895 177.584 0.226 0.000 1.127 4 A CA -0.604 51.529 52.037 0.159 0.000 0.810 4 A CB 0.366 19.512 19.000 0.243 0.000 1.066 4 A HN 0.570 nan 8.150 nan 0.000 0.492 5 L N 3.223 124.609 121.223 0.273 0.000 2.307 5 L HA 0.676 5.014 4.340 -0.002 0.000 0.282 5 L C -0.748 176.340 176.870 0.364 0.000 1.051 5 L CA -0.013 54.968 54.840 0.235 0.000 0.804 5 L CB 1.642 43.779 42.059 0.130 0.000 1.197 5 L HN 0.374 nan 8.230 nan 0.000 0.431 6 V N 6.625 126.716 119.914 0.295 0.000 2.483 6 V HA 0.476 4.595 4.120 -0.002 0.000 0.297 6 V C -0.068 176.159 176.094 0.222 0.000 1.027 6 V CA -0.415 62.084 62.300 0.332 0.000 0.855 6 V CB 1.451 33.445 31.823 0.285 0.000 0.995 6 V HN 0.639 nan 8.190 nan 0.000 0.424 7 I N 5.804 126.504 120.570 0.217 0.000 2.377 7 I HA 0.714 4.883 4.170 -0.002 0.000 0.293 7 I C -0.059 176.146 176.117 0.146 0.000 0.987 7 I CA -0.785 60.605 61.300 0.149 0.000 1.185 7 I CB 1.890 39.962 38.000 0.120 0.000 1.341 7 I HN 0.528 nan 8.210 nan 0.000 0.455 8 V N 2.491 122.474 119.914 0.115 0.000 3.164 8 V HA 0.546 4.665 4.120 -0.002 0.000 0.313 8 V C 0.455 176.589 176.094 0.066 0.000 1.188 8 V CA -0.592 61.775 62.300 0.113 0.000 1.058 8 V CB 1.910 33.812 31.823 0.131 0.000 1.110 8 V HN 0.825 nan 8.190 nan 0.000 0.453 9 E N 0.686 120.920 120.200 0.056 0.000 2.481 9 E HA 0.206 4.555 4.350 -0.002 0.000 0.198 9 E C 0.457 177.079 176.600 0.036 0.000 1.027 9 E CA 0.736 57.149 56.400 0.021 0.000 0.900 9 E CB 0.523 30.207 29.700 -0.025 0.000 0.993 9 E HN 0.954 nan 8.360 nan 0.000 0.482 10 S N -0.463 115.269 115.700 0.052 0.000 2.556 10 S HA 0.443 4.911 4.470 -0.002 0.000 0.271 10 S C -2.604 172.016 174.600 0.033 0.000 1.135 10 S CA -1.317 56.911 58.200 0.047 0.000 0.858 10 S CB 2.443 65.680 63.200 0.061 0.000 1.114 10 S HN -0.333 nan 8.310 nan 0.000 0.468 11 P HA -0.036 nan 4.420 nan 0.000 0.215 11 P C 1.661 178.957 177.300 -0.006 0.000 1.153 11 P CA 2.085 65.189 63.100 0.008 0.000 0.853 11 P CB -0.131 31.573 31.700 0.007 0.000 0.788 12 A N 0.122 122.941 122.820 -0.002 0.000 1.865 12 A HA -0.263 4.056 4.320 -0.002 0.000 0.217 12 A C 2.170 179.728 177.584 -0.044 0.000 1.191 12 A CA 1.991 54.015 52.037 -0.022 0.000 0.623 12 A CB -1.225 17.772 19.000 -0.005 0.000 0.826 12 A HN 0.103 nan 8.150 nan 0.000 0.444 13 K N -0.575 119.814 120.400 -0.019 0.000 2.032 13 K HA -0.133 4.186 4.320 -0.002 0.000 0.209 13 K C 2.367 178.945 176.600 -0.036 0.000 1.048 13 K CA 1.175 57.444 56.287 -0.029 0.000 0.927 13 K CB -0.385 32.144 32.500 0.048 0.000 0.712 13 K HN 0.464 nan 8.250 nan 0.000 0.441 14 A N 2.086 124.898 122.820 -0.013 0.000 1.873 14 A HA -0.265 4.054 4.320 -0.002 0.000 0.218 14 A C 2.083 179.625 177.584 -0.070 0.000 1.193 14 A CA 1.840 53.863 52.037 -0.023 0.000 0.629 14 A CB -0.535 18.461 19.000 -0.006 0.000 0.826 14 A HN 0.218 nan 8.150 nan 0.000 0.447 15 K N -0.978 119.377 120.400 -0.075 0.000 2.001 15 K HA -0.197 4.122 4.320 -0.002 0.000 0.214 15 K C 2.119 178.621 176.600 -0.163 0.000 1.050 15 K CA 2.293 58.517 56.287 -0.105 0.000 0.934 15 K CB -0.662 31.784 32.500 -0.090 0.000 0.718 15 K HN 0.512 nan 8.250 nan 0.000 0.443 16 T N 2.086 116.540 114.554 -0.167 0.000 2.652 16 T HA -0.165 4.184 4.350 -0.002 0.000 0.267 16 T C 1.929 176.482 174.700 -0.245 0.000 1.039 16 T CA 1.549 63.519 62.100 -0.217 0.000 1.153 16 T CB -0.267 68.488 68.868 -0.189 0.000 0.863 16 T HN 0.310 nan 8.240 nan 0.000 0.428 17 I N 1.359 121.829 120.570 -0.167 0.000 2.361 17 I HA -0.216 3.953 4.170 -0.002 0.000 0.251 17 I C 2.300 178.274 176.117 -0.238 0.000 1.133 17 I CA 1.165 62.369 61.300 -0.161 0.000 1.413 17 I CB -0.155 37.759 38.000 -0.142 0.000 1.073 17 I HN 0.166 nan 8.210 nan 0.000 0.424 18 N N 1.183 119.745 118.700 -0.231 0.000 2.289 18 N HA -0.215 4.524 4.740 -0.002 0.000 0.184 18 N C 1.672 177.003 175.510 -0.299 0.000 1.016 18 N CA 1.335 54.250 53.050 -0.225 0.000 0.872 18 N CB -0.030 38.363 38.487 -0.157 0.000 0.973 18 N HN 0.262 nan 8.380 nan 0.000 0.433 19 K N -1.178 118.941 120.400 -0.468 0.000 2.283 19 K HA -0.098 4.221 4.320 -0.002 0.000 0.202 19 K C 0.414 176.625 176.600 -0.648 0.000 1.048 19 K CA 0.966 56.878 56.287 -0.625 0.000 0.948 19 K CB 0.015 31.955 32.500 -0.933 0.000 0.742 19 K HN 0.376 nan 8.250 nan 0.000 0.458 20 Y N -0.237 119.936 120.300 -0.211 0.000 2.467 20 Y HA 0.275 4.824 4.550 -0.002 0.000 0.250 20 Y C 0.094 175.800 175.900 -0.322 0.000 1.155 20 Y CA -0.381 57.576 58.100 -0.238 0.000 1.249 20 Y CB 0.354 38.659 38.460 -0.259 0.000 1.146 20 Y HN -0.169 nan 8.280 nan 0.000 0.524 21 L N 0.261 121.330 121.223 -0.257 0.000 2.296 21 L HA 0.584 4.923 4.340 -0.002 0.000 0.286 21 L C 1.047 177.869 176.870 -0.080 0.000 1.023 21 L CA -0.887 53.733 54.840 -0.365 0.000 0.812 21 L CB 1.336 43.051 42.059 -0.573 0.000 1.223 21 L HN 0.216 nan 8.230 nan 0.000 0.421 22 G N 0.551 109.403 108.800 0.087 0.000 2.661 22 G HA2 -0.043 3.915 3.960 -0.002 0.000 0.272 22 G HA3 -0.043 3.915 3.960 -0.002 0.000 0.272 22 G C 0.964 175.922 174.900 0.098 0.000 1.296 22 G CA 0.073 45.236 45.100 0.105 0.000 0.998 22 G HN 0.638 nan 8.290 nan 0.000 0.553 23 S N -1.099 114.613 115.700 0.019 0.000 2.447 23 S HA -0.101 4.367 4.470 -0.002 0.000 0.233 23 S C 1.745 176.313 174.600 -0.052 0.000 1.006 23 S CA 1.564 59.757 58.200 -0.012 0.000 0.957 23 S CB -0.364 62.822 63.200 -0.024 0.000 0.773 23 S HN 0.501 nan 8.310 nan 0.000 0.507 24 D N -0.026 120.294 120.400 -0.133 0.000 2.309 24 D HA 0.023 4.662 4.640 -0.002 0.000 0.212 24 D C -0.278 175.772 176.300 -0.415 0.000 0.968 24 D CA 0.866 54.675 54.000 -0.319 0.000 0.882 24 D CB -0.051 40.439 40.800 -0.518 0.000 0.918 24 D HN 0.511 nan 8.370 nan 0.000 0.503 25 Y N -0.842 119.414 120.300 -0.072 0.000 2.420 25 Y HA 0.481 5.030 4.550 -0.002 0.000 0.334 25 Y C 0.141 176.009 175.900 -0.054 0.000 1.094 25 Y CA -1.071 56.983 58.100 -0.077 0.000 1.126 25 Y CB 1.821 40.167 38.460 -0.189 0.000 1.217 25 Y HN -0.434 nan 8.280 nan 0.000 0.462 26 V N 3.991 123.992 119.914 0.144 0.000 2.357 26 V HA 0.270 4.388 4.120 -0.002 0.000 0.281 26 V C -0.650 175.498 176.094 0.089 0.000 1.015 26 V CA -0.896 61.453 62.300 0.081 0.000 0.827 26 V CB 1.068 32.926 31.823 0.059 0.000 1.018 26 V HN 0.565 nan 8.190 nan 0.000 0.432 27 V N 4.574 124.518 119.914 0.051 0.000 2.530 27 V HA 0.526 4.644 4.120 -0.002 0.000 0.282 27 V C 0.081 176.201 176.094 0.043 0.000 1.048 27 V CA -0.345 61.983 62.300 0.047 0.000 0.997 27 V CB 1.425 33.246 31.823 -0.003 0.000 0.987 27 V HN 0.779 nan 8.190 nan 0.000 0.477 28 K N 2.874 123.311 120.400 0.062 0.000 2.468 28 K HA 0.537 4.855 4.320 -0.002 0.000 0.252 28 K C -0.576 176.055 176.600 0.053 0.000 0.932 28 K CA -0.213 56.103 56.287 0.049 0.000 0.794 28 K CB 2.111 34.642 32.500 0.052 0.000 1.241 28 K HN 0.683 nan 8.250 nan 0.000 0.428 29 S N 1.611 117.334 115.700 0.039 0.000 2.525 29 S HA 0.231 4.700 4.470 -0.002 0.000 0.278 29 S C 0.694 175.314 174.600 0.034 0.000 1.234 29 S CA 0.043 58.266 58.200 0.038 0.000 1.058 29 S CB 0.676 63.894 63.200 0.030 0.000 0.983 29 S HN 0.670 nan 8.310 nan 0.000 0.495 30 S N 3.137 118.855 115.700 0.031 0.000 2.496 30 S HA 0.045 4.514 4.470 -0.002 0.000 0.224 30 S C 0.527 175.141 174.600 0.024 0.000 0.996 30 S CA 0.316 58.529 58.200 0.023 0.000 0.927 30 S CB -0.795 62.411 63.200 0.010 0.000 0.774 30 S HN 1.363 nan 8.310 nan 0.000 0.524 31 V N 1.717 121.647 119.914 0.027 0.000 5.981 31 V HA 0.095 4.213 4.120 -0.002 0.000 0.233 31 V C 0.918 177.039 176.094 0.045 0.000 0.653 31 V CA 0.593 62.914 62.300 0.034 0.000 0.677 31 V CB -2.479 29.362 31.823 0.031 0.000 0.632 31 V HN 1.437 nan 8.190 nan 0.000 0.464 32 G N 2.046 110.877 108.800 0.053 0.000 2.549 32 G HA2 -0.075 3.883 3.960 -0.002 0.000 0.404 32 G HA3 -0.075 3.883 3.960 -0.002 0.000 0.404 32 G C -0.187 174.756 174.900 0.071 0.000 1.292 32 G CA 0.410 45.574 45.100 0.106 0.000 0.935 32 G HN 0.892 nan 8.290 nan 0.000 0.512 33 H N 0.129 119.203 119.070 0.006 0.000 2.548 33 H HA 0.265 4.820 4.556 -0.002 0.000 0.268 33 H C 2.472 177.772 175.328 -0.047 0.000 0.975 33 H CA 0.981 57.020 56.048 -0.014 0.000 1.195 33 H CB 0.073 29.818 29.762 -0.028 0.000 1.397 33 H HN 0.591 nan 8.280 nan 0.000 0.572 34 I N -1.272 119.338 120.570 0.066 0.000 4.497 34 I HA -0.422 3.747 4.170 -0.002 0.000 0.059 34 I C 0.957 177.065 176.117 -0.016 0.000 0.607 34 I CA 1.611 62.920 61.300 0.015 0.000 0.958 34 I CB -0.848 37.148 38.000 -0.007 0.000 0.864 34 I HN 0.336 nan 8.210 nan 0.000 0.166 35 R N 0.918 121.365 120.500 -0.088 0.000 2.771 35 R HA 0.575 4.914 4.340 -0.002 0.000 0.274 35 R C -1.032 175.078 176.300 -0.315 0.000 0.987 35 R CA -0.360 55.638 56.100 -0.169 0.000 0.908 35 R CB 2.672 32.848 30.300 -0.207 0.000 1.213 35 R HN 0.354 nan 8.270 nan 0.000 0.468 36 D N 1.417 121.745 120.400 -0.120 0.000 2.879 36 D HA 0.212 4.851 4.640 -0.002 0.000 0.346 36 D C -0.946 175.501 176.300 0.245 0.000 1.390 36 D CA -0.487 53.515 54.000 0.005 0.000 0.838 36 D CB 0.892 41.683 40.800 -0.015 0.000 1.416 36 D HN 0.361 nan 8.370 nan 0.000 0.493 37 L N 1.647 123.026 121.223 0.260 0.000 2.472 37 L HA 0.325 4.664 4.340 -0.002 0.000 0.260 37 L C -1.360 175.558 176.870 0.081 0.000 1.209 37 L CA -1.100 53.841 54.840 0.169 0.000 0.817 37 L CB 0.179 42.294 42.059 0.094 0.000 1.106 37 L HN 0.355 nan 8.230 nan 0.000 0.479 63 E N 0.923 120.148 120.200 -1.624 0.000 2.319 63 E HA 0.552 4.900 4.350 -0.002 0.000 0.268 63 E C -0.243 175.892 176.600 -0.775 0.000 1.050 63 E CA -0.860 54.460 56.400 -1.801 0.000 0.878 63 E CB 1.161 30.108 29.700 -1.255 0.000 1.066 63 E HN -0.044 nan 8.360 nan 0.000 0.406 64 R N 2.749 122.930 120.500 -0.531 0.000 2.422 64 R HA 0.315 4.654 4.340 -0.002 0.000 0.307 64 R C 0.720 176.938 176.300 -0.137 0.000 1.004 64 R CA 0.250 56.208 56.100 -0.236 0.000 0.882 64 R CB 0.944 31.168 30.300 -0.126 0.000 1.164 64 R HN 0.781 nan 8.270 nan 0.000 0.489 65 G N 2.574 111.304 108.800 -0.116 0.000 2.545 65 G HA2 -0.372 3.586 3.960 -0.002 0.000 0.222 65 G HA3 -0.372 3.586 3.960 -0.002 0.000 0.222 65 G C 1.128 176.011 174.900 -0.028 0.000 1.126 65 G CA 1.079 46.142 45.100 -0.062 0.000 0.754 65 G HN 0.685 nan 8.290 nan 0.000 0.583 66 A N 0.132 122.942 122.820 -0.017 0.000 1.930 66 A HA 0.189 4.508 4.320 -0.002 0.000 0.217 66 A C 2.365 179.974 177.584 0.040 0.000 1.175 66 A CA 1.278 53.322 52.037 0.012 0.000 0.627 66 A CB -0.350 18.662 19.000 0.021 0.000 0.815 66 A HN 0.386 nan 8.150 nan 0.000 0.443 67 L N -0.107 121.147 121.223 0.051 0.000 1.994 67 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 67 L C 2.463 179.382 176.870 0.082 0.000 1.071 67 L CA 1.603 56.509 54.840 0.111 0.000 0.745 67 L CB -0.312 41.835 42.059 0.145 0.000 0.892 67 L HN 0.258 nan 8.230 nan 0.000 0.431 68 V N 0.449 120.393 119.914 0.051 0.000 2.332 68 V HA -0.357 3.762 4.120 -0.002 0.000 0.248 68 V C 2.073 178.131 176.094 -0.060 0.000 1.055 68 V CA 2.447 64.743 62.300 -0.005 0.000 1.038 68 V CB -0.957 30.857 31.823 -0.015 0.000 0.651 68 V HN 0.557 nan 8.190 nan 0.000 0.450 69 N N -0.370 118.305 118.700 -0.042 0.000 2.084 69 N HA -0.173 4.566 4.740 -0.002 0.000 0.190 69 N C 2.056 177.516 175.510 -0.084 0.000 1.030 69 N CA 1.253 54.256 53.050 -0.080 0.000 0.849 69 N CB -0.155 38.303 38.487 -0.048 0.000 1.012 69 N HN 0.468 nan 8.380 nan 0.000 0.423 70 R N 0.541 121.041 120.500 -0.001 0.000 2.075 70 R HA -0.020 4.318 4.340 -0.002 0.000 0.232 70 R C 2.233 178.477 176.300 -0.093 0.000 1.126 70 R CA 1.152 57.296 56.100 0.073 0.000 0.963 70 R CB -0.255 30.207 30.300 0.269 0.000 0.858 70 R HN 0.323 nan 8.270 nan 0.000 0.435 71 M N -0.845 118.621 119.600 -0.225 0.000 2.099 71 M HA 0.013 4.492 4.480 -0.002 0.000 0.262 71 M C 1.431 177.520 176.300 -0.353 0.000 1.067 71 M CA 1.689 56.693 55.300 -0.493 0.000 1.124 71 M CB -0.064 32.320 32.600 -0.359 0.000 1.353 71 M HN 0.544 nan 8.290 nan 0.000 0.410 72 G N 0.663 109.309 108.800 -0.257 0.000 2.157 72 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.239 72 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.239 72 G C -0.173 174.544 174.900 -0.305 0.000 0.982 72 G CA 0.113 45.074 45.100 -0.231 0.000 0.650 72 G HN 0.437 nan 8.290 nan 0.000 0.527 73 V N -0.168 119.532 119.914 -0.355 0.000 2.888 73 V HA 0.717 4.835 4.120 -0.002 0.000 0.309 73 V C -1.729 174.144 176.094 -0.369 0.000 1.114 73 V CA -0.691 61.322 62.300 -0.477 0.000 0.940 73 V CB 2.223 33.571 31.823 -0.792 0.000 1.021 73 V HN 0.172 nan 8.190 nan 0.000 0.426 74 D N 6.211 126.385 120.400 -0.376 0.000 2.464 74 D HA 0.478 5.117 4.640 -0.002 0.000 0.243 74 D C -2.089 173.666 176.300 -0.907 0.000 1.104 74 D CA -1.808 51.936 54.000 -0.427 0.000 0.883 74 D CB 2.459 43.139 40.800 -0.199 0.000 1.050 74 D HN 0.298 nan 8.370 nan 0.000 0.524 75 P HA -0.033 nan 4.420 nan 0.000 0.220 75 P C 1.136 177.389 177.300 -1.744 0.000 1.148 75 P CA 0.771 62.297 63.100 -2.623 0.000 0.803 75 P CB 0.181 29.885 31.700 -3.326 0.000 0.782 76 W N -1.854 118.984 121.300 -0.771 0.000 3.139 76 W HA 0.110 4.769 4.660 -0.002 0.000 0.260 76 W C 0.523 176.902 176.519 -0.233 0.000 1.312 76 W CA 0.582 57.668 57.345 -0.431 0.000 1.606 76 W CB -0.693 28.545 29.460 -0.370 0.000 1.118 76 W HN 0.253 nan 8.180 nan 0.000 0.675 77 H N 0.541 119.488 119.070 -0.205 0.000 2.429 77 H HA 0.123 4.677 4.556 -0.002 0.000 0.237 77 H C 0.368 175.572 175.328 -0.207 0.000 1.378 77 H CA -0.340 55.625 56.048 -0.139 0.000 1.170 77 H CB -0.442 29.277 29.762 -0.072 0.000 1.671 77 H HN 0.013 nan 8.280 nan 0.000 0.541 78 N N 1.305 119.903 118.700 -0.169 0.000 2.710 78 N HA -0.234 4.504 4.740 -0.002 0.000 0.249 78 N C -0.840 174.639 175.510 -0.052 0.000 1.059 78 N CA 0.550 53.530 53.050 -0.116 0.000 0.720 78 N CB -0.488 38.000 38.487 0.001 0.000 0.983 78 N HN 0.725 nan 8.380 nan 0.000 0.544 79 W N -1.057 120.150 121.300 -0.155 0.000 4.706 79 W HA -0.208 4.451 4.660 -0.002 0.000 0.366 79 W C 0.443 176.948 176.519 -0.024 0.000 1.382 79 W CA 0.549 57.809 57.345 -0.142 0.000 0.832 79 W CB -2.015 27.366 29.460 -0.132 0.000 2.504 79 W HN 0.296 nan 8.180 nan 0.000 1.403 80 E N 1.180 121.409 120.200 0.047 0.000 2.376 80 E HA 0.424 4.773 4.350 -0.002 0.000 0.266 80 E C 0.612 177.217 176.600 0.009 0.000 1.009 80 E CA 0.515 56.970 56.400 0.092 0.000 0.902 80 E CB 0.506 30.248 29.700 0.071 0.000 0.972 80 E HN 0.222 nan 8.360 nan 0.000 0.439 81 A N 4.524 127.364 122.820 0.033 0.000 2.337 81 A HA 0.309 4.628 4.320 -0.002 0.000 0.331 81 A C -1.153 176.323 177.584 -0.180 0.000 1.137 81 A CA -0.619 51.294 52.037 -0.206 0.000 0.807 81 A CB 1.261 20.057 19.000 -0.339 0.000 1.250 81 A HN 0.758 nan 8.150 nan 0.000 0.468 82 H N 2.012 120.885 119.070 -0.329 0.000 2.632 82 H HA 0.410 4.965 4.556 -0.002 0.000 0.258 82 H C -1.737 173.507 175.328 -0.140 0.000 1.278 82 H CA -0.489 55.463 56.048 -0.159 0.000 1.352 82 H CB -0.195 29.512 29.762 -0.092 0.000 1.418 82 H HN 0.526 nan 8.280 nan 0.000 0.513 83 Y N 2.203 122.641 120.300 0.230 0.000 2.316 83 Y HA 0.260 4.808 4.550 -0.002 0.000 0.331 83 Y C 0.778 176.772 175.900 0.156 0.000 1.083 83 Y CA -0.289 57.935 58.100 0.206 0.000 1.206 83 Y CB 1.025 39.612 38.460 0.211 0.000 1.195 83 Y HN 0.468 nan 8.280 nan 0.000 0.497 84 E N 1.565 121.946 120.200 0.302 0.000 2.277 84 E HA 0.544 4.892 4.350 -0.002 0.000 0.266 84 E C -1.121 175.544 176.600 0.108 0.000 0.901 84 E CA -1.391 55.128 56.400 0.198 0.000 0.782 84 E CB 2.390 32.209 29.700 0.198 0.000 1.228 84 E HN 0.449 nan 8.360 nan 0.000 0.424 85 V N 0.272 120.229 119.914 0.072 0.000 2.614 85 V HA 0.267 4.385 4.120 -0.002 0.000 0.291 85 V C 0.250 176.368 176.094 0.040 0.000 1.049 85 V CA -0.724 61.597 62.300 0.036 0.000 1.038 85 V CB -0.086 31.753 31.823 0.027 0.000 0.980 85 V HN 0.513 nan 8.190 nan 0.000 0.481 86 L N 4.542 125.783 121.223 0.030 0.000 2.473 86 L HA 0.315 4.654 4.340 -0.002 0.000 0.268 86 L C -1.920 174.969 176.870 0.032 0.000 1.215 86 L CA -1.440 53.420 54.840 0.033 0.000 0.823 86 L CB -0.069 42.010 42.059 0.032 0.000 1.099 86 L HN 0.449 nan 8.230 nan 0.000 0.483 87 P HA -0.032 nan 4.420 nan 0.000 0.264 87 P C 0.578 177.894 177.300 0.026 0.000 1.183 87 P CA 0.783 63.899 63.100 0.027 0.000 0.763 87 P CB 0.461 32.176 31.700 0.025 0.000 0.807 88 G N 2.391 111.205 108.800 0.023 0.000 2.233 88 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.270 88 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.270 88 G C 0.935 175.848 174.900 0.022 0.000 1.011 88 G CA 0.132 45.244 45.100 0.021 0.000 0.762 88 G HN 0.520 nan 8.290 nan 0.000 0.511 89 K N -0.661 119.753 120.400 0.023 0.000 2.360 89 K HA 0.163 4.482 4.320 -0.002 0.000 0.196 89 K C 1.838 178.449 176.600 0.018 0.000 1.049 89 K CA 0.476 56.777 56.287 0.022 0.000 1.049 89 K CB 0.448 32.962 32.500 0.024 0.000 0.881 89 K HN 0.342 nan 8.250 nan 0.000 0.542 90 E N 2.051 122.262 120.200 0.018 0.000 2.204 90 E HA -0.122 4.227 4.350 -0.002 0.000 0.194 90 E C 1.827 178.436 176.600 0.015 0.000 0.989 90 E CA 1.141 57.550 56.400 0.016 0.000 0.824 90 E CB 0.142 29.852 29.700 0.017 0.000 0.756 90 E HN 0.140 nan 8.360 nan 0.000 0.477 91 K N -0.334 120.075 120.400 0.015 0.000 2.025 91 K HA -0.094 4.225 4.320 -0.002 0.000 0.207 91 K C 1.829 178.438 176.600 0.015 0.000 1.049 91 K CA 1.418 57.713 56.287 0.014 0.000 0.933 91 K CB 0.011 32.520 32.500 0.014 0.000 0.714 91 K HN 0.048 nan 8.250 nan 0.000 0.438 92 V N 1.000 120.923 119.914 0.016 0.000 2.427 92 V HA -0.203 3.916 4.120 -0.002 0.000 0.248 92 V C 2.377 178.481 176.094 0.017 0.000 1.051 92 V CA 1.276 63.586 62.300 0.018 0.000 1.048 92 V CB -0.153 31.681 31.823 0.020 0.000 0.666 92 V HN 0.136 nan 8.190 nan 0.000 0.456 93 V N 1.349 121.271 119.914 0.014 0.000 2.233 93 V HA -0.269 3.850 4.120 -0.002 0.000 0.247 93 V C 2.694 178.796 176.094 0.013 0.000 1.050 93 V CA 2.552 64.859 62.300 0.011 0.000 1.010 93 V CB -0.985 30.842 31.823 0.007 0.000 0.637 93 V HN 0.771 nan 8.190 nan 0.000 0.444 94 S N -0.813 114.895 115.700 0.013 0.000 2.474 94 S HA -0.174 4.295 4.470 -0.002 0.000 0.235 94 S C 1.722 176.330 174.600 0.014 0.000 0.997 94 S CA 1.389 59.596 58.200 0.012 0.000 0.949 94 S CB -0.409 62.797 63.200 0.011 0.000 0.766 94 S HN 0.716 nan 8.310 nan 0.000 0.517 95 E N 0.982 121.192 120.200 0.016 0.000 2.112 95 E HA 0.070 4.419 4.350 -0.002 0.000 0.190 95 E C 1.941 178.554 176.600 0.022 0.000 0.979 95 E CA 0.854 57.265 56.400 0.017 0.000 0.814 95 E CB -0.186 29.525 29.700 0.018 0.000 0.762 95 E HN 0.537 nan 8.360 nan 0.000 0.460 96 L N 0.730 121.968 121.223 0.025 0.000 2.068 96 L HA -0.132 4.207 4.340 -0.002 0.000 0.204 96 L C 2.379 179.268 176.870 0.031 0.000 1.076 96 L CA 1.020 55.880 54.840 0.033 0.000 0.753 96 L CB -0.290 41.792 42.059 0.038 0.000 0.910 96 L HN -0.010 nan 8.230 nan 0.000 0.439 97 K N -0.032 120.383 120.400 0.026 0.000 2.044 97 K HA -0.293 4.026 4.320 -0.002 0.000 0.210 97 K C 2.147 178.757 176.600 0.016 0.000 1.049 97 K CA 1.785 58.085 56.287 0.023 0.000 0.927 97 K CB -0.232 32.278 32.500 0.017 0.000 0.713 97 K HN 0.293 nan 8.250 nan 0.000 0.443 98 Q N 0.947 120.756 119.800 0.015 0.000 2.096 98 Q HA -0.170 4.169 4.340 -0.002 0.000 0.204 98 Q C 1.976 177.983 176.000 0.012 0.000 0.982 98 Q CA 1.402 57.212 55.803 0.011 0.000 0.850 98 Q CB -0.003 28.742 28.738 0.011 0.000 0.901 98 Q HN 0.330 nan 8.270 nan 0.000 0.422 99 L N -0.155 121.078 121.223 0.017 0.000 2.313 99 L HA -0.003 4.336 4.340 -0.002 0.000 0.214 99 L C 2.427 179.306 176.870 0.016 0.000 1.119 99 L CA 0.464 55.316 54.840 0.019 0.000 0.809 99 L CB -0.388 41.688 42.059 0.029 0.000 0.933 99 L HN 0.249 nan 8.230 nan 0.000 0.449 100 A N 1.219 124.046 122.820 0.011 0.000 1.898 100 A HA -0.213 4.106 4.320 -0.002 0.000 0.216 100 A C 2.216 179.787 177.584 -0.022 0.000 1.181 100 A CA 1.623 53.655 52.037 -0.009 0.000 0.620 100 A CB -0.386 18.613 19.000 -0.001 0.000 0.819 100 A HN 0.594 nan 8.150 nan 0.000 0.442 101 E N 0.512 120.706 120.200 -0.010 0.000 2.077 101 E HA -0.217 4.132 4.350 -0.002 0.000 0.193 101 E C 1.649 178.243 176.600 -0.010 0.000 0.989 101 E CA 1.426 57.819 56.400 -0.012 0.000 0.800 101 E CB -0.378 29.319 29.700 -0.005 0.000 0.746 101 E HN 0.598 nan 8.360 nan 0.000 0.452 102 K N 0.751 121.149 120.400 -0.003 0.000 2.362 102 K HA 0.105 4.424 4.320 -0.002 0.000 0.200 102 K C 0.565 177.165 176.600 0.001 0.000 1.046 102 K CA 0.613 56.900 56.287 -0.001 0.000 0.952 102 K CB 0.166 32.668 32.500 0.003 0.000 0.753 102 K HN 0.164 nan 8.250 nan 0.000 0.466 103 A N 1.270 124.091 122.820 0.001 0.000 2.312 103 A HA 0.176 4.494 4.320 -0.002 0.000 0.326 103 A C -0.023 177.562 177.584 0.002 0.000 1.172 103 A CA -0.741 51.303 52.037 0.012 0.000 0.821 103 A CB 0.691 19.708 19.000 0.028 0.000 1.166 103 A HN 0.001 nan 8.150 nan 0.000 0.493 104 D N -0.382 120.035 120.400 0.028 0.000 2.249 104 D HA 0.036 4.675 4.640 -0.002 0.000 0.205 104 D C -0.101 176.246 176.300 0.078 0.000 0.962 104 D CA 1.607 55.627 54.000 0.033 0.000 0.860 104 D CB 0.152 40.971 40.800 0.032 0.000 0.955 104 D HN 0.667 nan 8.370 nan 0.000 0.505 105 H N -0.962 118.080 119.070 -0.046 0.000 2.974 105 H HA 0.441 4.995 4.556 -0.002 0.000 0.366 105 H C -1.326 173.937 175.328 -0.109 0.000 1.155 105 H CA -0.574 55.394 56.048 -0.132 0.000 1.186 105 H CB 1.283 30.974 29.762 -0.118 0.000 1.799 105 H HN -0.260 nan 8.280 nan 0.000 0.541 106 I N 4.771 124.893 120.570 -0.748 0.000 2.354 106 I HA 0.203 4.372 4.170 -0.002 0.000 0.292 106 I C -0.879 174.976 176.117 -0.437 0.000 0.989 106 I CA -0.721 60.333 61.300 -0.410 0.000 1.188 106 I CB 0.978 38.704 38.000 -0.456 0.000 1.342 106 I HN 0.511 nan 8.210 nan 0.000 0.457 107 Y N 6.286 126.598 120.300 0.019 0.000 2.342 107 Y HA 0.429 4.977 4.550 -0.002 0.000 0.338 107 Y C -0.105 175.852 175.900 0.096 0.000 0.965 107 Y CA -0.658 57.489 58.100 0.078 0.000 1.159 107 Y CB 1.146 39.746 38.460 0.233 0.000 1.157 107 Y HN 0.334 nan 8.280 nan 0.000 0.486 108 L N 4.126 125.442 121.223 0.155 0.000 2.312 108 L HA 0.456 4.795 4.340 -0.002 0.000 0.287 108 L C 0.538 177.455 176.870 0.079 0.000 1.091 108 L CA -0.482 54.422 54.840 0.107 0.000 0.846 108 L CB 0.668 42.751 42.059 0.040 0.000 1.219 108 L HN 0.779 nan 8.230 nan 0.000 0.439 109 A N 2.309 125.215 122.820 0.143 0.000 3.264 109 A HA 0.351 4.669 4.320 -0.002 0.000 0.299 109 A C 0.794 178.425 177.584 0.079 0.000 1.272 109 A CA -0.501 51.639 52.037 0.171 0.000 1.030 109 A CB -0.420 18.859 19.000 0.465 0.000 1.102 109 A HN 0.669 nan 8.150 nan 0.000 0.615 110 T N -1.945 112.587 114.554 -0.038 0.000 2.754 110 T HA 0.303 4.652 4.350 -0.002 0.000 0.286 110 T C -0.116 174.464 174.700 -0.199 0.000 0.997 110 T CA -0.605 61.455 62.100 -0.066 0.000 0.982 110 T CB 0.485 69.308 68.868 -0.076 0.000 1.027 110 T HN 0.315 nan 8.240 nan 0.000 0.529 111 D N 0.912 121.210 120.400 -0.170 0.000 2.400 111 D HA 0.095 4.734 4.640 -0.002 0.000 0.238 111 D C 1.545 177.544 176.300 -0.501 0.000 1.157 111 D CA -0.393 53.391 54.000 -0.361 0.000 0.889 111 D CB 0.742 41.414 40.800 -0.212 0.000 1.199 111 D HN 0.595 nan 8.370 nan 0.000 0.436 112 L N -0.096 120.664 121.223 -0.771 0.000 2.447 112 L HA -0.037 4.302 4.340 -0.002 0.000 0.225 112 L C 0.573 177.233 176.870 -0.350 0.000 1.148 112 L CA 0.874 55.388 54.840 -0.543 0.000 0.808 112 L CB -1.113 40.632 42.059 -0.523 0.000 0.928 112 L HN 0.189 nan 8.230 nan 0.000 0.448 113 D N -0.721 119.488 120.400 -0.318 0.000 2.433 113 D HA 0.079 4.718 4.640 -0.002 0.000 0.255 113 D C 1.194 177.428 176.300 -0.111 0.000 1.226 113 D CA -0.452 53.468 54.000 -0.134 0.000 1.015 113 D CB 0.450 41.248 40.800 -0.003 0.000 1.091 113 D HN 0.047 nan 8.370 nan 0.000 0.527 114 R N -0.514 119.933 120.500 -0.089 0.000 2.083 114 R HA -0.185 4.154 4.340 -0.002 0.000 0.237 114 R C 2.101 178.345 176.300 -0.093 0.000 1.137 114 R CA 1.826 57.862 56.100 -0.106 0.000 0.951 114 R CB -0.389 29.843 30.300 -0.115 0.000 0.851 114 R HN 0.738 nan 8.270 nan 0.000 0.434 115 E N 0.220 120.390 120.200 -0.051 0.000 2.085 115 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 115 E C 2.033 178.623 176.600 -0.017 0.000 0.994 115 E CA 1.480 57.879 56.400 -0.001 0.000 0.801 115 E CB -0.235 29.494 29.700 0.049 0.000 0.743 115 E HN 0.432 nan 8.360 nan 0.000 0.453 116 G N 0.491 109.259 108.800 -0.054 0.000 2.422 116 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.218 116 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.218 116 G C 1.498 176.342 174.900 -0.095 0.000 1.146 116 G CA 0.891 45.937 45.100 -0.090 0.000 0.769 116 G HN 0.308 nan 8.290 nan 0.000 0.547 117 E N 0.698 120.835 120.200 -0.106 0.000 2.072 117 E HA 0.073 4.421 4.350 -0.002 0.000 0.191 117 E C 2.693 179.243 176.600 -0.082 0.000 0.985 117 E CA 1.272 57.606 56.400 -0.110 0.000 0.801 117 E CB -0.392 29.224 29.700 -0.141 0.000 0.750 117 E HN 0.294 nan 8.360 nan 0.000 0.452 118 A N 0.269 123.044 122.820 -0.076 0.000 1.930 118 A HA -0.093 4.226 4.320 -0.002 0.000 0.217 118 A C 2.257 179.903 177.584 0.104 0.000 1.175 118 A CA 1.193 53.207 52.037 -0.038 0.000 0.627 118 A CB -0.584 18.398 19.000 -0.030 0.000 0.815 118 A HN 0.321 nan 8.150 nan 0.000 0.443 119 I N -0.173 120.450 120.570 0.088 0.000 2.226 119 I HA -0.288 3.881 4.170 -0.002 0.000 0.245 119 I C 2.968 179.102 176.117 0.029 0.000 1.100 119 I CA 1.043 62.389 61.300 0.077 0.000 1.374 119 I CB -0.322 37.623 38.000 -0.091 0.000 1.057 119 I HN 0.361 nan 8.210 nan 0.000 0.413 120 A N 0.164 122.977 122.820 -0.013 0.000 1.902 120 A HA -0.277 4.042 4.320 -0.002 0.000 0.217 120 A C 2.090 179.635 177.584 -0.065 0.000 1.181 120 A CA 1.612 53.624 52.037 -0.041 0.000 0.623 120 A CB -1.167 17.803 19.000 -0.051 0.000 0.818 120 A HN 0.659 nan 8.150 nan 0.000 0.443 121 W N 0.461 121.609 121.300 -0.253 0.000 2.333 121 W HA -0.230 4.429 4.660 -0.002 0.000 0.316 121 W C 2.143 178.458 176.519 -0.339 0.000 1.215 121 W CA 2.196 59.336 57.345 -0.342 0.000 1.278 121 W CB -0.816 28.381 29.460 -0.438 0.000 1.154 121 W HN 0.583 nan 8.180 nan 0.000 0.486 122 H N -0.423 118.491 119.070 -0.260 0.000 2.352 122 H HA -0.195 4.360 4.556 -0.002 0.000 0.299 122 H C 2.316 177.419 175.328 -0.374 0.000 1.097 122 H CA 2.413 58.187 56.048 -0.456 0.000 1.311 122 H CB -0.546 29.074 29.762 -0.236 0.000 1.377 122 H HN 0.141 nan 8.280 nan 0.000 0.504 123 L N 0.037 121.181 121.223 -0.130 0.000 2.046 123 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 123 L C 2.688 179.412 176.870 -0.243 0.000 1.077 123 L CA 1.303 56.067 54.840 -0.127 0.000 0.747 123 L CB -0.327 41.693 42.059 -0.064 0.000 0.896 123 L HN 0.244 nan 8.230 nan 0.000 0.432 124 R N -0.062 120.173 120.500 -0.442 0.000 2.092 124 R HA -0.156 4.183 4.340 -0.002 0.000 0.231 124 R C 2.190 178.160 176.300 -0.549 0.000 1.119 124 R CA 1.182 56.818 56.100 -0.772 0.000 0.970 124 R CB 0.052 29.750 30.300 -1.003 0.000 0.864 124 R HN 0.297 nan 8.270 nan 0.000 0.440 125 E N 0.207 120.066 120.200 -0.568 0.000 2.051 125 E HA -0.138 4.211 4.350 -0.002 0.000 0.192 125 E C 2.116 178.559 176.600 -0.261 0.000 0.991 125 E CA 1.174 57.290 56.400 -0.473 0.000 0.799 125 E CB -0.414 28.867 29.700 -0.698 0.000 0.748 125 E HN 0.178 nan 8.360 nan 0.000 0.449 126 V N 1.957 121.739 119.914 -0.219 0.000 2.223 126 V HA -0.233 3.886 4.120 -0.002 0.000 0.244 126 V C 2.482 178.541 176.094 -0.059 0.000 1.045 126 V CA 1.690 63.923 62.300 -0.111 0.000 1.000 126 V CB -0.553 31.222 31.823 -0.081 0.000 0.635 126 V HN 0.204 nan 8.190 nan 0.000 0.445 127 I N 0.284 120.833 120.570 -0.034 0.000 2.657 127 I HA -0.044 4.124 4.170 -0.002 0.000 0.261 127 I C 1.553 177.718 176.117 0.080 0.000 1.212 127 I CA 0.798 62.129 61.300 0.051 0.000 1.453 127 I CB -1.340 36.747 38.000 0.146 0.000 1.092 127 I HN 0.556 nan 8.210 nan 0.000 0.452 128 G N 0.786 109.599 108.800 0.021 0.000 2.707 128 G HA2 0.016 3.974 3.960 -0.002 0.000 0.279 128 G HA3 0.016 3.974 3.960 -0.002 0.000 0.279 128 G C 0.312 175.308 174.900 0.160 0.000 1.345 128 G CA -0.182 44.942 45.100 0.039 0.000 0.912 128 G HN 1.118 nan 8.290 nan 0.000 0.563 129 G N -1.878 106.987 108.800 0.110 0.000 2.483 129 G HA2 0.324 4.282 3.960 -0.002 0.000 0.521 129 G HA3 0.324 4.282 3.960 -0.002 0.000 0.521 129 G C -0.599 174.380 174.900 0.132 0.000 1.278 129 G CA 0.396 45.561 45.100 0.108 0.000 0.965 129 G HN 1.306 nan 8.290 nan 0.000 0.504 130 D N 0.203 120.654 120.400 0.084 0.000 2.382 130 D HA 0.292 4.931 4.640 -0.002 0.000 0.245 130 D C 0.852 177.247 176.300 0.158 0.000 1.120 130 D CA -0.141 53.909 54.000 0.084 0.000 0.890 130 D CB 1.158 41.980 40.800 0.038 0.000 1.201 130 D HN 0.344 nan 8.370 nan 0.000 0.433 131 D N 1.539 122.029 120.400 0.150 0.000 2.221 131 D HA -0.124 4.515 4.640 -0.002 0.000 0.204 131 D C 1.812 178.212 176.300 0.167 0.000 0.982 131 D CA 0.805 54.917 54.000 0.188 0.000 0.857 131 D CB -0.033 40.825 40.800 0.097 0.000 0.934 131 D HN 0.490 nan 8.370 nan 0.000 0.475 132 A N 0.244 123.122 122.820 0.097 0.000 2.121 132 A HA -0.106 4.213 4.320 -0.002 0.000 0.218 132 A C 1.954 179.592 177.584 0.090 0.000 1.154 132 A CA 0.721 52.807 52.037 0.080 0.000 0.679 132 A CB -0.265 18.763 19.000 0.047 0.000 0.795 132 A HN 0.126 nan 8.150 nan 0.000 0.458 133 R N -1.960 118.517 120.500 -0.037 0.000 2.299 133 R HA 0.079 4.418 4.340 -0.002 0.000 0.197 133 R C -0.707 175.124 176.300 -0.781 0.000 0.971 133 R CA 0.295 56.222 56.100 -0.288 0.000 1.030 133 R CB -0.006 30.014 30.300 -0.466 0.000 0.932 133 R HN 0.569 nan 8.270 nan 0.000 0.477 134 Y N -0.549 119.591 120.300 -0.267 0.000 2.352 134 Y HA 0.346 4.895 4.550 -0.002 0.000 0.339 134 Y C 0.106 175.850 175.900 -0.261 0.000 0.992 134 Y CA -0.650 57.230 58.100 -0.366 0.000 1.100 134 Y CB 2.132 40.479 38.460 -0.189 0.000 1.192 134 Y HN -0.244 nan 8.280 nan 0.000 0.458 135 S N 3.137 118.714 115.700 -0.206 0.000 2.536 135 S HA 0.530 4.999 4.470 -0.002 0.000 0.298 135 S C -1.032 173.543 174.600 -0.043 0.000 1.083 135 S CA -0.954 57.207 58.200 -0.064 0.000 0.995 135 S CB 1.587 64.747 63.200 -0.067 0.000 1.058 135 S HN 0.465 nan 8.310 nan 0.000 0.488 136 R N 2.878 123.364 120.500 -0.023 0.000 2.288 136 R HA 0.419 4.758 4.340 -0.002 0.000 0.326 136 R C -0.984 175.275 176.300 -0.068 0.000 0.959 136 R CA -0.479 55.595 56.100 -0.043 0.000 0.834 136 R CB 0.445 30.711 30.300 -0.057 0.000 1.157 136 R HN 0.612 nan 8.270 nan 0.000 0.470 137 V N 2.256 122.111 119.914 -0.099 0.000 2.465 137 V HA 0.581 4.700 4.120 -0.002 0.000 0.279 137 V C 0.017 175.988 176.094 -0.205 0.000 1.045 137 V CA -0.738 61.466 62.300 -0.160 0.000 0.938 137 V CB 1.635 33.219 31.823 -0.399 0.000 0.986 137 V HN 0.277 nan 8.190 nan 0.000 0.467 138 V N 6.260 126.075 119.914 -0.164 0.000 2.555 138 V HA 0.811 4.929 4.120 -0.002 0.000 0.302 138 V C -0.473 175.549 176.094 -0.120 0.000 1.038 138 V CA -0.353 61.773 62.300 -0.289 0.000 0.887 138 V CB 1.360 33.083 31.823 -0.167 0.000 0.991 138 V HN 1.046 nan 8.190 nan 0.000 0.434 139 F N 1.473 121.412 119.950 -0.017 0.000 2.650 139 F HA 0.518 5.043 4.527 -0.002 0.000 0.310 139 F C -0.063 175.767 175.800 0.051 0.000 1.112 139 F CA -1.393 56.625 58.000 0.030 0.000 0.986 139 F CB 1.044 40.078 39.000 0.057 0.000 1.285 139 F HN 0.402 nan 8.300 nan 0.000 0.440 140 N N -0.332 118.542 118.700 0.290 0.000 2.280 140 N HA 0.167 4.906 4.740 -0.002 0.000 0.192 140 N C -0.793 174.978 175.510 0.435 0.000 1.109 140 N CA 0.164 53.376 53.050 0.270 0.000 0.855 140 N CB 0.276 38.879 38.487 0.193 0.000 0.974 140 N HN 0.860 nan 8.380 nan 0.000 0.482 141 E N -0.335 120.140 120.200 0.458 0.000 2.390 141 E HA 0.291 4.640 4.350 -0.002 0.000 0.280 141 E C -1.384 175.292 176.600 0.127 0.000 0.992 141 E CA -0.884 55.718 56.400 0.336 0.000 0.790 141 E CB 0.917 30.729 29.700 0.187 0.000 1.248 141 E HN -0.011 nan 8.360 nan 0.000 0.447 142 I N 2.641 123.183 120.570 -0.046 0.000 2.318 142 I HA 0.223 4.392 4.170 -0.002 0.000 0.285 142 I C -0.251 175.736 176.117 -0.216 0.000 1.127 142 I CA -0.220 60.951 61.300 -0.215 0.000 1.243 142 I CB 0.332 38.193 38.000 -0.231 0.000 1.498 142 I HN 0.612 nan 8.210 nan 0.000 0.535 143 T N -0.613 113.696 114.554 -0.409 0.000 2.916 143 T HA 0.328 4.677 4.350 -0.002 0.000 0.292 143 T C 0.884 174.922 174.700 -1.103 0.000 1.064 143 T CA -0.877 60.796 62.100 -0.712 0.000 1.011 143 T CB 2.706 71.382 68.868 -0.320 0.000 1.152 143 T HN 0.396 nan 8.240 nan 0.000 0.510 144 K N 0.815 120.376 120.400 -1.398 0.000 2.020 144 K HA -0.246 4.073 4.320 -0.002 0.000 0.212 144 K C 1.701 178.081 176.600 -0.367 0.000 1.050 144 K CA 2.335 58.130 56.287 -0.820 0.000 0.929 144 K CB -0.423 31.879 32.500 -0.330 0.000 0.714 144 K HN 0.601 nan 8.250 nan 0.000 0.443 145 N N 0.146 118.694 118.700 -0.254 0.000 2.120 145 N HA -0.111 4.627 4.740 -0.002 0.000 0.188 145 N C 1.566 177.019 175.510 -0.096 0.000 1.024 145 N CA 1.490 54.467 53.050 -0.123 0.000 0.852 145 N CB -0.254 38.191 38.487 -0.070 0.000 1.003 145 N HN 0.354 nan 8.380 nan 0.000 0.424 146 A N 0.380 123.124 122.820 -0.127 0.000 1.969 146 A HA -0.042 4.276 4.320 -0.002 0.000 0.218 146 A C 1.888 179.445 177.584 -0.045 0.000 1.169 146 A CA 0.856 52.864 52.037 -0.049 0.000 0.635 146 A CB -0.335 18.647 19.000 -0.029 0.000 0.810 146 A HN 0.127 nan 8.150 nan 0.000 0.445 147 I N -0.522 119.945 120.570 -0.172 0.000 2.406 147 I HA -0.109 4.059 4.170 -0.002 0.000 0.249 147 I C 2.435 178.577 176.117 0.042 0.000 1.122 147 I CA 1.175 62.404 61.300 -0.120 0.000 1.431 147 I CB -1.175 36.654 38.000 -0.283 0.000 1.087 147 I HN 0.428 nan 8.210 nan 0.000 0.424 148 R N 1.131 121.606 120.500 -0.042 0.000 2.082 148 R HA -0.225 4.114 4.340 -0.002 0.000 0.234 148 R C 2.254 178.605 176.300 0.085 0.000 1.136 148 R CA 1.943 58.047 56.100 0.006 0.000 0.935 148 R CB -0.157 30.131 30.300 -0.020 0.000 0.842 148 R HN 0.432 nan 8.270 nan 0.000 0.430 149 Q N -0.568 119.272 119.800 0.067 0.000 2.170 149 Q HA -0.117 4.222 4.340 -0.002 0.000 0.203 149 Q C 2.067 178.137 176.000 0.115 0.000 0.976 149 Q CA 1.481 57.333 55.803 0.082 0.000 0.858 149 Q CB -0.085 28.690 28.738 0.061 0.000 0.907 149 Q HN 0.448 nan 8.270 nan 0.000 0.433 150 A N 0.212 123.129 122.820 0.160 0.000 1.930 150 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 150 A C 1.460 179.084 177.584 0.067 0.000 1.175 150 A CA 0.983 53.116 52.037 0.161 0.000 0.627 150 A CB -0.377 18.814 19.000 0.320 0.000 0.815 150 A HN 0.310 nan 8.150 nan 0.000 0.443 151 F N -0.426 119.548 119.950 0.041 0.000 2.765 151 F HA 0.115 4.641 4.527 -0.002 0.000 0.302 151 F C 1.909 177.767 175.800 0.097 0.000 1.111 151 F CA 0.517 58.537 58.000 0.034 0.000 1.359 151 F CB -0.286 38.598 39.000 -0.194 0.000 1.097 151 F HN 0.311 nan 8.300 nan 0.000 0.577 152 N N 0.895 119.721 118.700 0.209 0.000 2.148 152 N HA -0.068 4.670 4.740 -0.002 0.000 0.186 152 N C 0.196 175.783 175.510 0.128 0.000 1.031 152 N CA 1.150 54.293 53.050 0.155 0.000 0.848 152 N CB 0.108 38.660 38.487 0.108 0.000 1.005 152 N HN -0.047 nan 8.380 nan 0.000 0.427 153 K N 0.968 121.428 120.400 0.100 0.000 2.533 153 K HA 0.338 4.657 4.320 -0.002 0.000 0.207 153 K C -2.556 174.083 176.600 0.064 0.000 1.052 153 K CA -1.545 54.785 56.287 0.073 0.000 1.030 153 K CB 1.669 34.198 32.500 0.048 0.000 1.522 153 K HN 0.228 nan 8.250 nan 0.000 0.543 154 P HA 0.041 nan 4.420 nan 0.000 0.271 154 P C 0.233 177.555 177.300 0.037 0.000 1.216 154 P CA -0.134 63.011 63.100 0.075 0.000 0.776 154 P CB 1.033 32.846 31.700 0.187 0.000 0.881 155 G N 1.427 110.231 108.800 0.006 0.000 2.557 155 G HA2 0.392 4.351 3.960 -0.002 0.000 0.302 155 G HA3 0.392 4.351 3.960 -0.002 0.000 0.302 155 G C -0.737 174.160 174.900 -0.006 0.000 1.311 155 G CA -0.495 44.601 45.100 -0.006 0.000 1.030 155 G HN 0.368 nan 8.290 nan 0.000 0.509 156 E N -0.662 119.529 120.200 -0.014 0.000 2.227 156 E HA 0.274 4.623 4.350 -0.002 0.000 0.268 156 E C -0.552 176.029 176.600 -0.031 0.000 0.990 156 E CA -0.959 55.434 56.400 -0.011 0.000 0.856 156 E CB 2.408 32.102 29.700 -0.010 0.000 1.159 156 E HN 0.236 nan 8.360 nan 0.000 0.401 157 L N 2.628 123.835 121.223 -0.028 0.000 2.499 157 L HA 0.022 4.360 4.340 -0.002 0.000 0.273 157 L C 0.181 177.011 176.870 -0.068 0.000 1.195 157 L CA 0.255 55.067 54.840 -0.048 0.000 0.882 157 L CB -0.007 42.033 42.059 -0.030 0.000 1.133 157 L HN 0.320 nan 8.230 nan 0.000 0.483 158 N N 4.712 123.355 118.700 -0.096 0.000 2.469 158 N HA -0.008 4.731 4.740 -0.002 0.000 0.239 158 N C 0.953 176.363 175.510 -0.167 0.000 1.053 158 N CA -0.188 52.794 53.050 -0.113 0.000 0.937 158 N CB 0.404 38.827 38.487 -0.107 0.000 1.163 158 N HN 0.764 nan 8.380 nan 0.000 0.509 159 I N 3.176 123.644 120.570 -0.170 0.000 2.335 159 I HA -0.213 3.956 4.170 -0.002 0.000 0.251 159 I C 1.277 177.206 176.117 -0.313 0.000 1.129 159 I CA 1.425 62.564 61.300 -0.268 0.000 1.402 159 I CB 0.053 37.938 38.000 -0.191 0.000 1.069 159 I HN 0.468 nan 8.210 nan 0.000 0.424 160 D N 0.327 120.613 120.400 -0.190 0.000 2.117 160 D HA -0.158 4.481 4.640 -0.002 0.000 0.197 160 D C 2.307 178.467 176.300 -0.234 0.000 0.987 160 D CA 1.122 55.024 54.000 -0.164 0.000 0.829 160 D CB -0.223 40.556 40.800 -0.035 0.000 0.961 160 D HN 0.430 nan 8.370 nan 0.000 0.460 161 R N 0.461 120.832 120.500 -0.214 0.000 2.092 161 R HA -0.032 4.307 4.340 -0.002 0.000 0.231 161 R C 2.461 178.574 176.300 -0.312 0.000 1.119 161 R CA 0.475 56.446 56.100 -0.215 0.000 0.970 161 R CB -0.322 29.883 30.300 -0.160 0.000 0.864 161 R HN 0.064 nan 8.270 nan 0.000 0.440 162 V N 2.056 121.726 119.914 -0.407 0.000 2.343 162 V HA -0.244 3.875 4.120 -0.002 0.000 0.247 162 V C 1.663 177.303 176.094 -0.756 0.000 1.051 162 V CA 1.753 63.707 62.300 -0.577 0.000 1.036 162 V CB -0.504 30.841 31.823 -0.796 0.000 0.654 162 V HN 0.334 nan 8.190 nan 0.000 0.451 163 N N 0.495 118.701 118.700 -0.824 0.000 2.244 163 N HA -0.067 4.672 4.740 -0.002 0.000 0.183 163 N C 1.819 176.919 175.510 -0.684 0.000 1.016 163 N CA 1.503 53.886 53.050 -1.112 0.000 0.866 163 N CB -0.419 37.389 38.487 -1.131 0.000 0.980 163 N HN 0.500 nan 8.380 nan 0.000 0.430 164 A N 0.635 123.197 122.820 -0.431 0.000 1.929 164 A HA -0.145 4.174 4.320 -0.002 0.000 0.216 164 A C 2.220 179.629 177.584 -0.292 0.000 1.176 164 A CA 1.367 53.236 52.037 -0.279 0.000 0.628 164 A CB -0.455 18.427 19.000 -0.197 0.000 0.816 164 A HN 0.239 nan 8.150 nan 0.000 0.444 165 Q N -0.585 119.018 119.800 -0.328 0.000 2.123 165 Q HA -0.130 4.209 4.340 -0.002 0.000 0.199 165 Q C 2.010 177.819 176.000 -0.318 0.000 0.966 165 Q CA 1.734 57.377 55.803 -0.266 0.000 0.845 165 Q CB -0.216 28.388 28.738 -0.224 0.000 0.907 165 Q HN 0.576 nan 8.270 nan 0.000 0.439 166 Q N -0.491 118.994 119.800 -0.526 0.000 2.187 166 Q HA 0.102 4.441 4.340 -0.002 0.000 0.199 166 Q C 1.991 177.529 176.000 -0.769 0.000 0.957 166 Q CA 1.229 56.611 55.803 -0.701 0.000 0.857 166 Q CB -0.478 27.634 28.738 -1.043 0.000 0.929 166 Q HN 0.483 nan 8.270 nan 0.000 0.453 167 A N 1.599 124.106 122.820 -0.520 0.000 1.908 167 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 167 A C 2.217 179.634 177.584 -0.279 0.000 1.181 167 A CA 1.750 53.607 52.037 -0.300 0.000 0.627 167 A CB -0.557 18.344 19.000 -0.166 0.000 0.818 167 A HN 0.285 nan 8.150 nan 0.000 0.445 168 R N 0.182 120.535 120.500 -0.245 0.000 2.070 168 R HA -0.215 4.124 4.340 -0.002 0.000 0.233 168 R C 2.518 178.745 176.300 -0.122 0.000 1.137 168 R CA 1.962 57.947 56.100 -0.191 0.000 0.945 168 R CB -0.346 29.862 30.300 -0.153 0.000 0.845 168 R HN 0.680 nan 8.270 nan 0.000 0.430 169 R N -0.711 119.756 120.500 -0.054 0.000 2.115 169 R HA -0.096 4.243 4.340 -0.002 0.000 0.230 169 R C 1.874 178.318 176.300 0.240 0.000 1.111 169 R CA 1.445 57.598 56.100 0.088 0.000 0.976 169 R CB -0.560 29.836 30.300 0.160 0.000 0.870 169 R HN 0.134 nan 8.270 nan 0.000 0.445 170 F N 2.402 122.329 119.950 -0.038 0.000 2.075 170 F HA -0.087 4.439 4.527 -0.002 0.000 0.297 170 F C 2.496 178.241 175.800 -0.091 0.000 1.113 170 F CA 1.268 59.261 58.000 -0.012 0.000 1.218 170 F CB -0.906 38.100 39.000 0.011 0.000 0.984 170 F HN 0.091 nan 8.300 nan 0.000 0.472 171 M N -1.244 118.295 119.600 -0.101 0.000 2.229 171 M HA -0.115 4.363 4.480 -0.002 0.000 0.264 171 M C 1.359 177.525 176.300 -0.225 0.000 1.063 171 M CA 1.896 56.946 55.300 -0.417 0.000 1.114 171 M CB -0.859 30.970 32.600 -1.285 0.000 1.387 171 M HN -0.127 nan 8.290 nan 0.000 0.420 172 D N 0.955 121.277 120.400 -0.131 0.000 2.117 172 D HA -0.127 4.511 4.640 -0.002 0.000 0.197 172 D C 2.147 178.465 176.300 0.029 0.000 0.987 172 D CA 1.304 55.276 54.000 -0.047 0.000 0.829 172 D CB -0.287 40.503 40.800 -0.017 0.000 0.961 172 D HN 0.310 nan 8.370 nan 0.000 0.460 173 R N 0.720 121.244 120.500 0.040 0.000 2.081 173 R HA -0.062 4.277 4.340 -0.002 0.000 0.235 173 R C 2.006 178.333 176.300 0.045 0.000 1.131 173 R CA 0.928 57.037 56.100 0.015 0.000 0.960 173 R CB -0.802 29.441 30.300 -0.095 0.000 0.856 173 R HN 0.030 nan 8.270 nan 0.000 0.436 174 V N -0.287 119.655 119.914 0.046 0.000 2.295 174 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 174 V C 2.316 178.377 176.094 -0.055 0.000 1.049 174 V CA 1.903 64.237 62.300 0.055 0.000 1.024 174 V CB -0.403 31.530 31.823 0.184 0.000 0.648 174 V HN 0.194 nan 8.190 nan 0.000 0.447 175 V N 0.682 120.513 119.914 -0.140 0.000 2.261 175 V HA -0.195 3.924 4.120 -0.002 0.000 0.246 175 V C 2.654 178.765 176.094 0.030 0.000 1.047 175 V CA 2.274 64.475 62.300 -0.164 0.000 1.015 175 V CB -1.565 30.219 31.823 -0.065 0.000 0.642 175 V HN 0.609 nan 8.190 nan 0.000 0.446 176 G N -1.193 107.664 108.800 0.095 0.000 2.514 176 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.217 176 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.217 176 G C 1.398 176.378 174.900 0.134 0.000 1.198 176 G CA 1.357 46.543 45.100 0.144 0.000 0.780 176 G HN 0.540 nan 8.290 nan 0.000 0.565 177 Y N -0.244 120.059 120.300 0.005 0.000 2.561 177 Y HA 0.323 4.872 4.550 -0.002 0.000 0.291 177 Y C 2.706 178.607 175.900 0.001 0.000 1.141 177 Y CA 0.471 58.574 58.100 0.006 0.000 1.303 177 Y CB 0.144 38.632 38.460 0.047 0.000 1.015 177 Y HN 0.152 nan 8.280 nan 0.000 0.547 178 M N -2.451 117.276 119.600 0.212 0.000 2.571 178 M HA 0.011 4.490 4.480 -0.002 0.000 0.259 178 M C 1.544 177.936 176.300 0.154 0.000 1.205 178 M CA 0.353 55.804 55.300 0.251 0.000 1.138 178 M CB 0.354 33.261 32.600 0.511 0.000 1.329 178 M HN -0.038 nan 8.290 nan 0.000 0.503 179 V N -0.781 119.192 119.914 0.098 0.000 2.599 179 V HA -0.080 4.039 4.120 -0.002 0.000 0.245 179 V C 2.202 178.148 176.094 -0.247 0.000 1.046 179 V CA 1.408 63.656 62.300 -0.086 0.000 1.065 179 V CB -0.056 31.637 31.823 -0.218 0.000 0.703 179 V HN 0.344 nan 8.190 nan 0.000 0.464 180 S N 0.483 115.982 115.700 -0.335 0.000 2.359 180 S HA -0.142 4.327 4.470 -0.002 0.000 0.224 180 S C -0.119 173.694 174.600 -1.311 0.000 1.035 180 S CA 2.141 59.959 58.200 -0.637 0.000 1.018 180 S CB -1.224 61.649 63.200 -0.545 0.000 0.876 180 S HN 0.465 nan 8.310 nan 0.000 0.448 181 P HA -0.074 nan 4.420 nan 0.000 0.216 181 P C 1.576 178.622 177.300 -0.423 0.000 1.150 181 P CA 0.667 63.099 63.100 -1.112 0.000 0.837 181 P CB -0.033 31.369 31.700 -0.496 0.000 0.786 182 L N -0.989 120.073 121.223 -0.270 0.000 2.083 182 L HA -0.128 4.211 4.340 -0.002 0.000 0.209 182 L C 2.064 178.903 176.870 -0.052 0.000 1.083 182 L CA 1.740 56.532 54.840 -0.081 0.000 0.752 182 L CB -1.284 40.776 42.059 0.001 0.000 0.899 182 L HN -0.094 nan 8.230 nan 0.000 0.433 183 L N -2.112 119.027 121.223 -0.140 0.000 2.141 183 L HA -0.198 4.141 4.340 -0.002 0.000 0.209 183 L C 2.365 179.321 176.870 0.144 0.000 1.094 183 L CA 0.786 55.619 54.840 -0.012 0.000 0.763 183 L CB -0.709 41.336 42.059 -0.023 0.000 0.908 183 L HN 0.425 nan 8.230 nan 0.000 0.437 184 W N 0.821 122.145 121.300 0.040 0.000 2.388 184 W HA -0.147 4.512 4.660 -0.002 0.000 0.294 184 W C 2.599 179.135 176.519 0.028 0.000 1.212 184 W CA 1.026 58.388 57.345 0.029 0.000 1.271 184 W CB -0.748 28.723 29.460 0.017 0.000 1.126 184 W HN 0.250 nan 8.180 nan 0.000 0.535 185 K N 0.502 121.051 120.400 0.248 0.000 2.167 185 K HA -0.078 4.241 4.320 -0.002 0.000 0.203 185 K C 1.781 178.445 176.600 0.107 0.000 1.052 185 K CA 1.118 57.496 56.287 0.153 0.000 0.956 185 K CB -0.100 32.468 32.500 0.113 0.000 0.735 185 K HN -0.190 nan 8.250 nan 0.000 0.451 186 K N 0.279 120.738 120.400 0.098 0.000 2.202 186 K HA 0.152 4.470 4.320 -0.002 0.000 0.201 186 K C 2.035 178.685 176.600 0.083 0.000 1.051 186 K CA 0.797 57.129 56.287 0.076 0.000 0.977 186 K CB 0.261 32.799 32.500 0.064 0.000 0.792 186 K HN 0.255 nan 8.250 nan 0.000 0.469 187 I N -0.133 120.502 120.570 0.107 0.000 3.578 187 I HA 0.150 4.319 4.170 -0.002 0.000 0.238 187 I C 0.359 176.549 176.117 0.121 0.000 1.080 187 I CA -0.094 61.272 61.300 0.109 0.000 1.538 187 I CB 0.428 38.499 38.000 0.119 0.000 1.477 187 I HN -0.113 nan 8.210 nan 0.000 0.464 188 A N 0.320 123.239 122.820 0.165 0.000 2.594 188 A HA 0.653 4.972 4.320 -0.002 0.000 0.296 188 A C -1.076 176.626 177.584 0.197 0.000 1.061 188 A CA -0.570 51.554 52.037 0.144 0.000 0.689 188 A CB 1.244 20.310 19.000 0.110 0.000 1.280 188 A HN 0.072 nan 8.150 nan 0.000 0.406 189 R N 0.238 120.785 120.500 0.077 0.000 2.679 189 R HA 0.466 4.805 4.340 -0.002 0.000 0.268 189 R C 1.569 177.789 176.300 -0.133 0.000 1.044 189 R CA 1.595 57.631 56.100 -0.106 0.000 1.105 189 R CB 0.225 30.416 30.300 -0.181 0.000 0.989 189 R HN 2.258 nan 8.270 nan 0.000 0.447 190 G N 1.448 110.010 108.800 -0.395 0.000 2.267 190 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.257 190 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.257 190 G C 0.110 175.098 174.900 0.148 0.000 0.998 190 G CA 0.274 45.286 45.100 -0.146 0.000 0.620 190 G HN 0.440 nan 8.290 nan 0.000 0.529 191 L N 1.220 122.635 121.223 0.321 0.000 2.483 191 L HA 0.481 4.820 4.340 -0.002 0.000 0.275 191 L C 0.711 177.797 176.870 0.359 0.000 1.220 191 L CA 0.195 55.215 54.840 0.301 0.000 0.833 191 L CB 0.987 43.246 42.059 0.333 0.000 1.102 191 L HN 0.194 nan 8.230 nan 0.000 0.490 192 S N 0.471 116.336 115.700 0.275 0.000 2.536 192 S HA 0.777 5.246 4.470 -0.002 0.000 0.298 192 S C -0.493 174.246 174.600 0.232 0.000 1.083 192 S CA -0.661 57.671 58.200 0.220 0.000 0.995 192 S CB 2.023 65.319 63.200 0.160 0.000 1.058 192 S HN 0.693 nan 8.310 nan 0.000 0.488 193 A N 1.163 124.037 122.820 0.091 0.000 2.350 193 A HA 0.895 5.214 4.320 -0.002 0.000 0.324 193 A C -0.061 177.548 177.584 0.041 0.000 1.118 193 A CA -0.726 51.325 52.037 0.023 0.000 0.783 193 A CB 1.285 20.234 19.000 -0.085 0.000 1.236 193 A HN 0.964 nan 8.150 nan 0.000 0.457 194 G N 0.426 109.242 108.800 0.027 0.000 2.732 194 G HA2 0.455 4.414 3.960 -0.002 0.000 0.295 194 G HA3 0.455 4.414 3.960 -0.002 0.000 0.295 194 G C 0.400 175.309 174.900 0.015 0.000 1.456 194 G CA -0.461 44.661 45.100 0.037 0.000 1.050 194 G HN 0.894 nan 8.290 nan 0.000 0.525 195 R N 1.501 122.009 120.500 0.013 0.000 2.115 195 R HA -0.153 4.185 4.340 -0.002 0.000 0.239 195 R C 1.810 178.125 176.300 0.025 0.000 1.133 195 R CA 2.445 58.555 56.100 0.017 0.000 0.935 195 R CB -0.169 30.117 30.300 -0.023 0.000 0.853 195 R HN 0.397 nan 8.270 nan 0.000 0.433 196 V N 0.051 119.975 119.914 0.016 0.000 2.992 196 V HA -0.063 4.056 4.120 -0.002 0.000 0.250 196 V C 2.024 178.134 176.094 0.026 0.000 1.090 196 V CA 1.069 63.385 62.300 0.025 0.000 1.101 196 V CB -0.052 31.778 31.823 0.012 0.000 0.743 196 V HN 0.318 nan 8.190 nan 0.000 0.468 197 Q N 0.516 120.332 119.800 0.027 0.000 2.135 197 Q HA -0.150 4.189 4.340 -0.002 0.000 0.204 197 Q C 2.424 178.430 176.000 0.009 0.000 0.981 197 Q CA 2.048 57.872 55.803 0.035 0.000 0.856 197 Q CB -0.452 28.331 28.738 0.074 0.000 0.902 197 Q HN 0.543 nan 8.270 nan 0.000 0.425 198 S N -0.494 115.199 115.700 -0.013 0.000 2.428 198 S HA -0.061 4.408 4.470 -0.002 0.000 0.230 198 S C 1.921 176.503 174.600 -0.031 0.000 1.014 198 S CA 0.851 59.009 58.200 -0.070 0.000 0.957 198 S CB -0.029 63.120 63.200 -0.085 0.000 0.784 198 S HN 0.156 nan 8.310 nan 0.000 0.499 199 V N 1.839 121.767 119.914 0.023 0.000 2.379 199 V HA -0.078 4.041 4.120 -0.002 0.000 0.245 199 V C 2.628 178.786 176.094 0.106 0.000 1.044 199 V CA 1.455 63.813 62.300 0.097 0.000 1.036 199 V CB -1.167 30.744 31.823 0.147 0.000 0.664 199 V HN 0.507 nan 8.190 nan 0.000 0.453 200 A N 0.142 122.973 122.820 0.017 0.000 1.877 200 A HA -0.164 4.155 4.320 -0.002 0.000 0.216 200 A C 2.397 179.912 177.584 -0.115 0.000 1.186 200 A CA 2.138 54.129 52.037 -0.076 0.000 0.620 200 A CB -0.744 18.202 19.000 -0.089 0.000 0.822 200 A HN 0.322 nan 8.150 nan 0.000 0.443 201 V N 0.162 120.031 119.914 -0.076 0.000 2.343 201 V HA -0.268 3.851 4.120 -0.002 0.000 0.247 201 V C 2.641 178.716 176.094 -0.031 0.000 1.051 201 V CA 2.271 64.524 62.300 -0.077 0.000 1.036 201 V CB -0.859 30.901 31.823 -0.104 0.000 0.654 201 V HN 0.686 nan 8.190 nan 0.000 0.451 202 R N -0.088 120.418 120.500 0.010 0.000 2.091 202 R HA -0.175 4.164 4.340 -0.002 0.000 0.238 202 R C 2.276 178.671 176.300 0.158 0.000 1.136 202 R CA 1.721 57.867 56.100 0.076 0.000 0.959 202 R CB -0.330 30.022 30.300 0.086 0.000 0.856 202 R HN 0.459 nan 8.270 nan 0.000 0.437 203 L N 0.116 121.425 121.223 0.143 0.000 2.083 203 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 203 L C 2.406 179.409 176.870 0.222 0.000 1.083 203 L CA 1.027 55.936 54.840 0.115 0.000 0.752 203 L CB -0.280 41.662 42.059 -0.194 0.000 0.899 203 L HN 0.109 nan 8.230 nan 0.000 0.433 204 V N -1.181 118.778 119.914 0.076 0.000 2.379 204 V HA -0.195 3.924 4.120 -0.002 0.000 0.245 204 V C 2.345 178.529 176.094 0.150 0.000 1.044 204 V CA 1.178 63.577 62.300 0.165 0.000 1.036 204 V CB -0.034 31.767 31.823 -0.036 0.000 0.664 204 V HN 0.177 nan 8.190 nan 0.000 0.453 205 V N -0.225 119.750 119.914 0.102 0.000 2.515 205 V HA -0.248 3.871 4.120 -0.002 0.000 0.250 205 V C 2.410 178.562 176.094 0.097 0.000 1.058 205 V CA 1.954 64.308 62.300 0.091 0.000 1.064 205 V CB -0.463 31.397 31.823 0.062 0.000 0.675 205 V HN 0.594 nan 8.190 nan 0.000 0.461 206 E N -0.230 120.045 120.200 0.125 0.000 2.072 206 E HA -0.249 4.099 4.350 -0.002 0.000 0.191 206 E C 2.409 179.061 176.600 0.087 0.000 0.985 206 E CA 1.125 57.598 56.400 0.120 0.000 0.801 206 E CB -0.076 29.728 29.700 0.173 0.000 0.750 206 E HN 0.303 nan 8.360 nan 0.000 0.452 207 R N 1.351 121.908 120.500 0.095 0.000 2.081 207 R HA -0.173 4.165 4.340 -0.002 0.000 0.235 207 R C 1.938 178.220 176.300 -0.030 0.000 1.131 207 R CA 1.852 57.931 56.100 -0.035 0.000 0.960 207 R CB -0.441 29.754 30.300 -0.174 0.000 0.856 207 R HN 0.027 nan 8.270 nan 0.000 0.436 208 E N 0.211 120.425 120.200 0.024 0.000 2.085 208 E HA -0.165 4.183 4.350 -0.002 0.000 0.194 208 E C 1.884 178.507 176.600 0.038 0.000 0.994 208 E CA 1.725 58.142 56.400 0.028 0.000 0.801 208 E CB -0.049 29.694 29.700 0.072 0.000 0.743 208 E HN 0.358 nan 8.360 nan 0.000 0.453 209 R N -0.227 120.303 120.500 0.050 0.000 2.153 209 R HA -0.005 4.334 4.340 -0.002 0.000 0.218 209 R C 2.319 178.653 176.300 0.058 0.000 1.072 209 R CA 1.183 57.316 56.100 0.056 0.000 0.990 209 R CB -0.074 30.261 30.300 0.058 0.000 0.889 209 R HN 0.266 nan 8.270 nan 0.000 0.452 210 E N 0.627 120.854 120.200 0.044 0.000 2.072 210 E HA -0.145 4.204 4.350 -0.002 0.000 0.191 210 E C 1.891 178.539 176.600 0.080 0.000 0.985 210 E CA 1.008 57.442 56.400 0.056 0.000 0.801 210 E CB 0.027 29.734 29.700 0.011 0.000 0.750 210 E HN 0.294 nan 8.360 nan 0.000 0.452 211 I N 0.772 121.355 120.570 0.022 0.000 2.202 211 I HA -0.251 3.918 4.170 -0.002 0.000 0.242 211 I C 2.430 178.606 176.117 0.098 0.000 1.091 211 I CA 0.953 62.265 61.300 0.021 0.000 1.368 211 I CB -0.128 37.846 38.000 -0.045 0.000 1.058 211 I HN -0.023 nan 8.210 nan 0.000 0.410 212 K N 1.406 121.853 120.400 0.079 0.000 2.063 212 K HA -0.103 4.215 4.320 -0.002 0.000 0.208 212 K C 1.835 178.492 176.600 0.096 0.000 1.048 212 K CA 1.638 57.976 56.287 0.084 0.000 0.928 212 K CB -0.211 32.331 32.500 0.070 0.000 0.713 212 K HN 0.304 nan 8.250 nan 0.000 0.442 213 A N -0.462 122.419 122.820 0.102 0.000 2.238 213 A HA 0.107 4.426 4.320 -0.002 0.000 0.208 213 A C 0.147 177.799 177.584 0.114 0.000 1.177 213 A CA -0.342 51.748 52.037 0.088 0.000 0.804 213 A CB -0.515 18.527 19.000 0.070 0.000 0.823 213 A HN 0.298 nan 8.150 nan 0.000 0.482 214 F N 0.551 120.506 119.950 0.008 0.000 2.467 214 F HA 0.407 4.933 4.527 -0.002 0.000 0.362 214 F C -0.047 175.760 175.800 0.012 0.000 1.090 214 F CA -0.206 57.800 58.000 0.010 0.000 1.202 214 F CB 1.116 40.121 39.000 0.009 0.000 1.113 214 F HN -0.150 nan 8.300 nan 0.000 0.541 215 V N 8.541 128.084 119.914 -0.619 0.000 2.275 215 V HA 0.250 4.369 4.120 -0.002 0.000 0.272 215 V C -2.041 173.717 176.094 -0.559 0.000 1.028 215 V CA -1.863 60.195 62.300 -0.403 0.000 0.810 215 V CB 0.594 32.265 31.823 -0.252 0.000 1.043 215 V HN 0.663 nan 8.190 nan 0.000 0.453 216 P HA 0.031 nan 4.420 nan 0.000 0.261 216 P C -0.248 177.053 177.300 0.003 0.000 1.173 216 P CA 0.534 63.641 63.100 0.012 0.000 0.760 216 P CB 0.444 32.207 31.700 0.106 0.000 0.783 217 E N 1.621 121.885 120.200 0.107 0.000 2.171 217 E HA 0.198 4.547 4.350 -0.002 0.000 0.271 217 E C -0.365 176.403 176.600 0.280 0.000 0.916 217 E CA -0.834 55.645 56.400 0.131 0.000 0.774 217 E CB 1.713 31.462 29.700 0.082 0.000 1.128 217 E HN 0.447 nan 8.360 nan 0.000 0.403 218 E N 3.545 123.882 120.200 0.229 0.000 2.313 218 E HA 0.314 4.663 4.350 -0.002 0.000 0.276 218 E C -1.243 175.552 176.600 0.326 0.000 1.031 218 E CA -0.379 56.158 56.400 0.228 0.000 0.857 218 E CB 0.514 30.324 29.700 0.183 0.000 1.040 218 E HN 0.369 nan 8.360 nan 0.000 0.408 219 F N 1.637 121.632 119.950 0.074 0.000 2.668 219 F HA 0.649 5.174 4.527 -0.002 0.000 0.309 219 F C -1.981 173.837 175.800 0.031 0.000 1.117 219 F CA -1.198 56.867 58.000 0.109 0.000 0.951 219 F CB 0.694 39.712 39.000 0.030 0.000 1.323 219 F HN 0.303 nan 8.300 nan 0.000 0.451 220 W N 0.975 122.263 121.300 -0.019 0.000 2.736 220 W HA 0.753 5.411 4.660 -0.002 0.000 0.355 220 W C -0.904 175.594 176.519 -0.034 0.000 1.102 220 W CA -0.476 56.816 57.345 -0.088 0.000 1.164 220 W CB 1.829 31.257 29.460 -0.054 0.000 1.422 220 W HN 0.575 nan 8.180 nan 0.000 0.572 221 E N 0.312 120.668 120.200 0.261 0.000 2.343 221 E HA 0.659 5.008 4.350 -0.002 0.000 0.270 221 E C -1.665 175.148 176.600 0.355 0.000 0.895 221 E CA -1.044 55.503 56.400 0.244 0.000 0.767 221 E CB 2.902 32.633 29.700 0.052 0.000 1.248 221 E HN 0.072 nan 8.360 nan 0.000 0.440 222 V N 2.316 122.461 119.914 0.386 0.000 2.525 222 V HA 0.280 4.399 4.120 -0.002 0.000 0.299 222 V C -1.210 174.988 176.094 0.173 0.000 1.034 222 V CA -0.793 61.682 62.300 0.292 0.000 0.863 222 V CB 1.946 33.955 31.823 0.310 0.000 0.999 222 V HN 0.632 nan 8.190 nan 0.000 0.423 223 D N 3.173 123.646 120.400 0.121 0.000 2.198 223 D HA 0.820 5.459 4.640 -0.002 0.000 0.247 223 D C -0.226 176.097 176.300 0.039 0.000 1.010 223 D CA 0.016 54.062 54.000 0.077 0.000 0.880 223 D CB 2.127 42.968 40.800 0.069 0.000 1.209 223 D HN 0.797 nan 8.370 nan 0.000 0.451 224 A N 0.958 123.788 122.820 0.017 0.000 2.343 224 A HA 0.602 4.921 4.320 -0.002 0.000 0.308 224 A C -0.603 176.942 177.584 -0.066 0.000 1.092 224 A CA -0.709 51.307 52.037 -0.036 0.000 0.751 224 A CB 1.008 19.988 19.000 -0.033 0.000 1.203 224 A HN 0.370 nan 8.150 nan 0.000 0.452 225 S N 1.614 117.261 115.700 -0.089 0.000 2.475 225 S HA 0.689 5.158 4.470 -0.002 0.000 0.281 225 S C 0.401 174.914 174.600 -0.145 0.000 1.198 225 S CA -0.110 58.039 58.200 -0.085 0.000 1.063 225 S CB 0.992 64.156 63.200 -0.061 0.000 0.972 225 S HN 1.081 nan 8.310 nan 0.000 0.486 226 T N -0.346 114.131 114.554 -0.128 0.000 2.887 226 T HA 0.708 5.057 4.350 -0.002 0.000 0.292 226 T C -0.579 174.067 174.700 -0.089 0.000 1.087 226 T CA -0.792 61.213 62.100 -0.159 0.000 1.009 226 T CB 1.625 70.375 68.868 -0.196 0.000 1.203 226 T HN 0.334 nan 8.240 nan 0.000 0.518 227 T N 2.182 116.688 114.554 -0.080 0.000 2.807 227 T HA 0.640 4.989 4.350 -0.002 0.000 0.279 227 T C 0.486 175.170 174.700 -0.028 0.000 0.993 227 T CA -0.611 61.462 62.100 -0.045 0.000 0.970 227 T CB 1.396 70.240 68.868 -0.041 0.000 0.950 227 T HN 1.048 nan 8.240 nan 0.000 0.441 228 T N 1.547 116.093 114.554 -0.014 0.000 2.754 228 T HA 0.277 4.625 4.350 -0.002 0.000 0.286 228 T C -1.742 172.958 174.700 -0.000 0.000 0.997 228 T CA -1.496 60.603 62.100 -0.002 0.000 0.982 228 T CB 0.241 69.111 68.868 0.002 0.000 1.027 228 T HN 0.153 nan 8.240 nan 0.000 0.529 229 P HA -0.037 nan 4.420 nan 0.000 0.217 229 P C 1.421 178.722 177.300 0.003 0.000 1.150 229 P CA 1.061 64.164 63.100 0.005 0.000 0.832 229 P CB -0.124 31.581 31.700 0.009 0.000 0.787 230 S N -1.721 113.980 115.700 0.003 0.000 2.754 230 S HA 0.303 4.772 4.470 -0.002 0.000 0.223 230 S C 1.590 176.189 174.600 -0.001 0.000 0.951 230 S CA 0.282 58.483 58.200 0.002 0.000 0.954 230 S CB -1.435 61.767 63.200 0.003 0.000 0.780 230 S HN 0.305 nan 8.310 nan 0.000 0.509 231 G N 0.648 109.446 108.800 -0.004 0.000 2.189 231 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.267 231 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.267 231 G C -0.132 174.763 174.900 -0.008 0.000 0.975 231 G CA 0.356 45.452 45.100 -0.007 0.000 0.644 231 G HN 0.636 nan 8.290 nan 0.000 0.537 232 E N 0.446 120.643 120.200 -0.006 0.000 2.390 232 E HA 0.525 4.874 4.350 -0.002 0.000 0.261 232 E C 0.723 177.317 176.600 -0.011 0.000 1.076 232 E CA 0.022 56.419 56.400 -0.006 0.000 0.905 232 E CB 0.858 30.558 29.700 -0.001 0.000 0.984 232 E HN 0.602 nan 8.360 nan 0.000 0.427 233 A N 2.311 125.125 122.820 -0.011 0.000 2.363 233 A HA 0.383 4.702 4.320 -0.002 0.000 0.270 233 A C -0.824 176.753 177.584 -0.012 0.000 1.121 233 A CA -0.325 51.703 52.037 -0.016 0.000 0.800 233 A CB 0.244 19.236 19.000 -0.014 0.000 1.052 233 A HN 0.335 nan 8.150 nan 0.000 0.493 234 L N 2.659 123.871 121.223 -0.019 0.000 2.446 234 L HA 0.673 5.012 4.340 -0.002 0.000 0.268 234 L C 0.007 176.868 176.870 -0.015 0.000 0.975 234 L CA -0.123 54.710 54.840 -0.011 0.000 0.848 234 L CB 1.353 43.408 42.059 -0.007 0.000 1.225 234 L HN 0.815 nan 8.230 nan 0.000 0.410 235 A N 6.227 129.045 122.820 -0.003 0.000 2.320 235 A HA 0.749 5.068 4.320 -0.002 0.000 0.287 235 A C -0.882 176.711 177.584 0.016 0.000 1.181 235 A CA -0.285 51.753 52.037 0.001 0.000 0.831 235 A CB 0.152 19.157 19.000 0.007 0.000 1.102 235 A HN 0.733 nan 8.150 nan 0.000 0.513 236 L N 1.423 122.658 121.223 0.021 0.000 2.341 236 L HA 0.606 4.945 4.340 -0.002 0.000 0.267 236 L C -0.107 176.798 176.870 0.058 0.000 1.009 236 L CA -0.710 54.158 54.840 0.047 0.000 0.819 236 L CB 2.195 44.295 42.059 0.068 0.000 1.323 236 L HN 0.855 nan 8.230 nan 0.000 0.425 237 Q N 1.235 121.080 119.800 0.073 0.000 2.331 237 Q HA 0.491 4.830 4.340 -0.002 0.000 0.267 237 Q C -1.418 174.645 176.000 0.105 0.000 1.006 237 Q CA -0.612 55.245 55.803 0.090 0.000 0.818 237 Q CB 2.121 30.911 28.738 0.085 0.000 1.276 237 Q HN 0.414 nan 8.270 nan 0.000 0.450 238 V N 4.170 124.148 119.914 0.107 0.000 2.572 238 V HA 0.123 4.241 4.120 -0.002 0.000 0.291 238 V C 1.076 177.276 176.094 0.177 0.000 1.039 238 V CA 0.991 63.333 62.300 0.069 0.000 1.055 238 V CB 0.792 32.514 31.823 -0.168 0.000 0.969 238 V HN 1.126 nan 8.190 nan 0.000 0.482 239 T N 0.877 115.539 114.554 0.180 0.000 3.019 239 T HA 0.226 4.575 4.350 -0.002 0.000 0.247 239 T C 0.402 175.092 174.700 -0.016 0.000 0.992 239 T CA 0.099 62.286 62.100 0.146 0.000 1.036 239 T CB 0.193 69.206 68.868 0.241 0.000 1.063 239 T HN 0.640 nan 8.240 nan 0.000 0.476 240 H N 0.344 119.496 119.070 0.136 0.000 2.821 240 H HA 0.758 5.313 4.556 -0.002 0.000 0.373 240 H C -1.081 174.247 175.328 -0.001 0.000 1.165 240 H CA -0.733 55.375 56.048 0.099 0.000 1.154 240 H CB 1.864 31.648 29.762 0.036 0.000 1.765 240 H HN 0.254 nan 8.280 nan 0.000 0.549 241 Q N 1.610 121.434 119.800 0.039 0.000 2.275 241 Q HA 0.287 4.626 4.340 -0.002 0.000 0.266 241 Q C -0.957 174.923 176.000 -0.200 0.000 1.002 241 Q CA -0.562 55.020 55.803 -0.368 0.000 0.761 241 Q CB 0.525 29.058 28.738 -0.341 0.000 1.255 241 Q HN 0.941 nan 8.270 nan 0.000 0.446 242 N N 4.119 122.672 118.700 -0.244 0.000 2.780 242 N HA -0.202 4.537 4.740 -0.002 0.000 0.248 242 N C -1.009 174.474 175.510 -0.045 0.000 1.102 242 N CA 0.618 53.589 53.050 -0.132 0.000 0.697 242 N CB -0.588 37.832 38.487 -0.112 0.000 1.028 242 N HN 0.899 nan 8.380 nan 0.000 0.554 243 D N -2.781 117.612 120.400 -0.012 0.000 2.978 243 D HA -0.175 4.464 4.640 -0.002 0.000 0.205 243 D C -0.194 176.197 176.300 0.152 0.000 1.093 243 D CA 1.375 55.396 54.000 0.035 0.000 1.006 243 D CB -0.333 40.458 40.800 -0.015 0.000 1.116 243 D HN 0.440 nan 8.370 nan 0.000 0.419 244 K N 0.338 120.822 120.400 0.139 0.000 2.156 244 K HA 0.496 4.814 4.320 -0.002 0.000 0.254 244 K C -2.479 174.185 176.600 0.107 0.000 0.950 244 K CA -1.804 54.558 56.287 0.125 0.000 0.849 244 K CB 1.160 33.694 32.500 0.057 0.000 1.100 244 K HN -0.142 nan 8.250 nan 0.000 0.434 245 P HA -0.041 nan 4.420 nan 0.000 0.265 245 P C -0.538 176.776 177.300 0.023 0.000 1.187 245 P CA 0.039 63.032 63.100 -0.179 0.000 0.766 245 P CB 0.186 31.806 31.700 -0.132 0.000 0.820 246 F N 4.887 124.767 119.950 -0.116 0.000 2.434 246 F HA 0.264 4.790 4.527 -0.002 0.000 0.358 246 F C 0.775 176.607 175.800 0.055 0.000 1.136 246 F CA 0.018 58.035 58.000 0.029 0.000 1.157 246 F CB -0.036 39.033 39.000 0.115 0.000 1.167 246 F HN 0.116 nan 8.300 nan 0.000 0.539 247 R N 7.000 127.357 120.500 -0.239 0.000 2.701 247 R HA 0.215 4.554 4.340 -0.002 0.000 0.281 247 R C -2.714 173.473 176.300 -0.188 0.000 1.367 247 R CA -1.526 54.456 56.100 -0.195 0.000 1.510 247 R CB 0.351 30.602 30.300 -0.082 0.000 1.306 247 R HN 0.413 nan 8.270 nan 0.000 0.682 248 P HA -0.017 nan 4.420 nan 0.000 0.266 248 P C 0.961 178.301 177.300 0.067 0.000 1.195 248 P CA 0.196 63.183 63.100 -0.189 0.000 0.768 248 P CB 1.082 32.594 31.700 -0.313 0.000 0.838 249 V N -0.521 119.445 119.914 0.087 0.000 3.644 249 V HA 0.151 4.270 4.120 -0.002 0.000 0.267 249 V C 0.743 176.997 176.094 0.267 0.000 1.277 249 V CA 0.380 62.801 62.300 0.202 0.000 1.096 249 V CB -0.956 30.939 31.823 0.119 0.000 0.828 249 V HN 0.711 nan 8.190 nan 0.000 0.446 250 N N -0.689 118.063 118.700 0.087 0.000 2.972 250 N HA 0.239 4.978 4.740 -0.002 0.000 0.262 250 N C 0.564 175.756 175.510 -0.530 0.000 1.478 250 N CA -0.520 52.542 53.050 0.019 0.000 0.841 250 N CB 2.037 40.543 38.487 0.031 0.000 1.512 250 N HN -0.090 nan 8.380 nan 0.000 0.548 251 K N 0.189 120.335 120.400 -0.424 0.000 2.097 251 K HA -0.148 4.171 4.320 -0.002 0.000 0.206 251 K C 1.058 177.386 176.600 -0.452 0.000 1.049 251 K CA 1.900 57.782 56.287 -0.674 0.000 0.933 251 K CB -0.005 32.341 32.500 -0.257 0.000 0.717 251 K HN 0.452 nan 8.250 nan 0.000 0.442 252 E N 0.710 120.764 120.200 -0.243 0.000 2.072 252 E HA -0.183 4.166 4.350 -0.002 0.000 0.191 252 E C 2.070 178.585 176.600 -0.142 0.000 0.985 252 E CA 1.422 57.731 56.400 -0.151 0.000 0.801 252 E CB -0.065 29.587 29.700 -0.081 0.000 0.750 252 E HN 0.384 nan 8.360 nan 0.000 0.452 253 Q N 0.005 119.712 119.800 -0.155 0.000 2.119 253 Q HA -0.094 4.245 4.340 -0.002 0.000 0.201 253 Q C 2.049 178.000 176.000 -0.082 0.000 0.972 253 Q CA 1.647 57.397 55.803 -0.088 0.000 0.847 253 Q CB -0.192 28.497 28.738 -0.080 0.000 0.903 253 Q HN 0.274 nan 8.270 nan 0.000 0.433 254 T N 1.186 115.584 114.554 -0.258 0.000 2.777 254 T HA -0.203 4.145 4.350 -0.002 0.000 0.266 254 T C 1.797 176.442 174.700 -0.091 0.000 1.040 254 T CA 1.371 63.350 62.100 -0.201 0.000 1.141 254 T CB -0.172 68.337 68.868 -0.598 0.000 0.868 254 T HN 0.350 nan 8.240 nan 0.000 0.444 255 Q N 1.041 120.745 119.800 -0.161 0.000 2.050 255 Q HA -0.123 4.216 4.340 -0.002 0.000 0.202 255 Q C 2.508 178.496 176.000 -0.019 0.000 0.980 255 Q CA 1.649 57.401 55.803 -0.086 0.000 0.840 255 Q CB -0.355 28.323 28.738 -0.099 0.000 0.898 255 Q HN 0.510 nan 8.270 nan 0.000 0.424 256 A N 1.013 123.833 122.820 -0.000 0.000 1.908 256 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 256 A C 2.320 179.966 177.584 0.103 0.000 1.181 256 A CA 1.916 53.981 52.037 0.046 0.000 0.627 256 A CB -0.975 18.055 19.000 0.051 0.000 0.818 256 A HN 0.594 nan 8.150 nan 0.000 0.445 257 A N -0.740 122.179 122.820 0.164 0.000 1.930 257 A HA 0.049 4.368 4.320 -0.002 0.000 0.217 257 A C 2.216 179.788 177.584 -0.020 0.000 1.175 257 A CA 1.646 53.829 52.037 0.244 0.000 0.627 257 A CB -0.848 18.451 19.000 0.498 0.000 0.815 257 A HN 0.376 nan 8.150 nan 0.000 0.443 258 V N 1.034 120.945 119.914 -0.004 0.000 2.343 258 V HA -0.235 3.884 4.120 -0.002 0.000 0.247 258 V C 2.966 179.031 176.094 -0.047 0.000 1.051 258 V CA 2.358 64.625 62.300 -0.054 0.000 1.036 258 V CB -0.830 30.986 31.823 -0.012 0.000 0.654 258 V HN 0.815 nan 8.190 nan 0.000 0.451 259 S N -0.496 115.198 115.700 -0.010 0.000 2.447 259 S HA -0.038 4.431 4.470 -0.002 0.000 0.233 259 S C 1.864 176.470 174.600 0.010 0.000 1.006 259 S CA 1.128 59.329 58.200 0.002 0.000 0.957 259 S CB -0.418 62.789 63.200 0.012 0.000 0.773 259 S HN 0.532 nan 8.310 nan 0.000 0.507 260 L N 0.231 121.465 121.223 0.019 0.000 2.127 260 L HA 0.183 4.522 4.340 -0.002 0.000 0.203 260 L C 2.469 179.324 176.870 -0.024 0.000 1.080 260 L CA 0.732 55.608 54.840 0.061 0.000 0.768 260 L CB -0.445 41.750 42.059 0.227 0.000 0.924 260 L HN 0.294 nan 8.230 nan 0.000 0.444 261 L N -0.362 120.742 121.223 -0.198 0.000 2.201 261 L HA -0.161 4.178 4.340 -0.002 0.000 0.212 261 L C 2.344 179.221 176.870 0.011 0.000 1.105 261 L CA 1.010 55.698 54.840 -0.252 0.000 0.775 261 L CB -0.321 41.479 42.059 -0.431 0.000 0.913 261 L HN 0.294 nan 8.230 nan 0.000 0.440 262 E N 0.116 120.319 120.200 0.004 0.000 2.208 262 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 262 E C 1.684 178.324 176.600 0.067 0.000 0.988 262 E CA 0.791 57.216 56.400 0.042 0.000 0.828 262 E CB 0.175 29.883 29.700 0.012 0.000 0.763 262 E HN 0.493 nan 8.360 nan 0.000 0.478 263 K N 0.154 120.585 120.400 0.052 0.000 2.354 263 K HA 0.235 4.553 4.320 -0.002 0.000 0.194 263 K C 0.687 177.321 176.600 0.058 0.000 1.038 263 K CA -0.078 56.240 56.287 0.052 0.000 1.052 263 K CB 0.805 33.325 32.500 0.034 0.000 0.861 263 K HN -0.063 nan 8.250 nan 0.000 0.535 264 A N 2.041 124.887 122.820 0.043 0.000 2.386 264 A HA 0.176 4.495 4.320 -0.002 0.000 0.246 264 A C 0.009 177.603 177.584 0.018 0.000 1.089 264 A CA -0.139 51.880 52.037 -0.031 0.000 0.790 264 A CB 0.320 19.208 19.000 -0.186 0.000 1.042 264 A HN 0.070 nan 8.150 nan 0.000 0.497 265 R N 0.247 120.727 120.500 -0.033 0.000 2.265 265 R HA 0.337 4.675 4.340 -0.002 0.000 0.319 265 R C -1.599 174.687 176.300 -0.023 0.000 1.006 265 R CA -0.017 56.113 56.100 0.050 0.000 0.880 265 R CB 0.634 30.951 30.300 0.028 0.000 1.077 265 R HN 0.663 nan 8.270 nan 0.000 0.454 266 Y N 0.521 120.821 120.300 0.001 0.000 2.310 266 Y HA 0.305 4.853 4.550 -0.002 0.000 0.326 266 Y C 0.821 176.723 175.900 0.004 0.000 1.151 266 Y CA -0.093 58.008 58.100 0.001 0.000 1.195 266 Y CB 1.608 40.063 38.460 -0.007 0.000 1.210 266 Y HN 0.581 nan 8.280 nan 0.000 0.483 267 S N 0.032 115.802 115.700 0.117 0.000 2.537 267 S HA 0.517 4.986 4.470 -0.002 0.000 0.271 267 S C -1.634 173.001 174.600 0.058 0.000 1.148 267 S CA -1.098 57.147 58.200 0.075 0.000 0.868 267 S CB 0.812 64.036 63.200 0.039 0.000 1.115 267 S HN 0.304 nan 8.310 nan 0.000 0.461 268 V N 4.016 123.960 119.914 0.049 0.000 2.415 268 V HA 0.161 4.280 4.120 -0.002 0.000 0.267 268 V C 1.185 177.292 176.094 0.023 0.000 1.042 268 V CA -0.080 62.243 62.300 0.038 0.000 1.000 268 V CB 0.019 31.862 31.823 0.034 0.000 1.015 268 V HN 0.919 nan 8.190 nan 0.000 0.478 269 L N 3.679 124.911 121.223 0.016 0.000 2.127 269 L HA 0.199 4.538 4.340 -0.002 0.000 0.203 269 L C 0.804 177.676 176.870 0.003 0.000 1.080 269 L CA 1.120 55.962 54.840 0.004 0.000 0.768 269 L CB 0.225 42.280 42.059 -0.007 0.000 0.924 269 L HN 0.651 nan 8.230 nan 0.000 0.444 270 E N -0.524 119.681 120.200 0.007 0.000 2.331 270 E HA 0.371 4.720 4.350 -0.002 0.000 0.275 270 E C -1.052 175.556 176.600 0.013 0.000 0.895 270 E CA -0.687 55.717 56.400 0.006 0.000 0.753 270 E CB 2.511 32.211 29.700 -0.000 0.000 1.216 270 E HN -0.112 nan 8.360 nan 0.000 0.434 271 R N 2.442 122.950 120.500 0.012 0.000 2.358 271 R HA 0.123 4.462 4.340 -0.002 0.000 0.309 271 R C -1.065 175.244 176.300 0.014 0.000 1.026 271 R CA -0.325 55.784 56.100 0.015 0.000 0.909 271 R CB 0.815 31.124 30.300 0.015 0.000 1.153 271 R HN 0.422 nan 8.270 nan 0.000 0.515 272 E N 4.055 124.265 120.200 0.016 0.000 2.055 272 E HA 0.132 4.481 4.350 -0.002 0.000 0.274 272 E C -1.169 175.443 176.600 0.020 0.000 0.949 272 E CA -0.376 56.034 56.400 0.016 0.000 0.775 272 E CB 0.890 30.599 29.700 0.015 0.000 1.097 272 E HN 0.610 nan 8.360 nan 0.000 0.404 273 D N 5.368 125.780 120.400 0.020 0.000 2.414 273 D HA 0.201 4.840 4.640 -0.002 0.000 0.232 273 D C -0.351 175.964 176.300 0.026 0.000 1.070 273 D CA -0.297 53.717 54.000 0.024 0.000 0.839 273 D CB 1.320 42.133 40.800 0.022 0.000 1.079 273 D HN 0.425 nan 8.370 nan 0.000 0.521 274 K N 0.744 121.164 120.400 0.032 0.000 2.422 274 K HA 0.668 4.986 4.320 -0.002 0.000 0.251 274 K C -3.241 173.388 176.600 0.049 0.000 0.933 274 K CA -2.055 54.252 56.287 0.034 0.000 0.798 274 K CB 2.537 35.055 32.500 0.030 0.000 1.238 274 K HN -0.125 nan 8.250 nan 0.000 0.428 275 P HA 0.114 nan 4.420 nan 0.000 0.282 275 P C -0.940 176.409 177.300 0.082 0.000 1.262 275 P CA -0.130 63.009 63.100 0.066 0.000 0.773 275 P CB 1.188 32.916 31.700 0.047 0.000 0.879 276 T N -0.535 114.095 114.554 0.126 0.000 2.907 276 T HA 0.856 5.205 4.350 -0.002 0.000 0.290 276 T C -0.350 174.485 174.700 0.225 0.000 1.066 276 T CA -0.663 61.520 62.100 0.139 0.000 1.012 276 T CB 1.626 70.558 68.868 0.106 0.000 1.184 276 T HN 0.416 nan 8.240 nan 0.000 0.522 277 T N -1.871 112.812 114.554 0.215 0.000 2.864 277 T HA 0.764 5.113 4.350 -0.002 0.000 0.299 277 T C -0.723 174.150 174.700 0.289 0.000 1.166 277 T CA -0.730 61.536 62.100 0.277 0.000 1.007 277 T CB 1.524 70.500 68.868 0.180 0.000 1.219 277 T HN 1.300 nan 8.240 nan 0.000 0.506 278 S N 0.574 116.513 115.700 0.399 0.000 2.532 278 S HA 0.738 5.207 4.470 -0.002 0.000 0.299 278 S C -0.990 173.859 174.600 0.415 0.000 1.105 278 S CA -1.037 57.401 58.200 0.397 0.000 1.018 278 S CB 1.246 64.773 63.200 0.545 0.000 1.021 278 S HN 0.806 nan 8.310 nan 0.000 0.483 279 K N 2.565 123.045 120.400 0.133 0.000 2.095 279 K HA 0.647 4.966 4.320 -0.002 0.000 0.252 279 K C -2.482 173.732 176.600 -0.644 0.000 0.977 279 K CA -2.104 54.114 56.287 -0.117 0.000 0.900 279 K CB 0.694 33.148 32.500 -0.077 0.000 1.060 279 K HN 0.478 nan 8.250 nan 0.000 0.449 280 P HA 0.115 nan 4.420 nan 0.000 0.276 280 P C -0.250 176.594 177.300 -0.760 0.000 1.244 280 P CA -0.495 61.651 63.100 -1.591 0.000 0.801 280 P CB 0.896 31.906 31.700 -1.149 0.000 1.006 281 G N 0.252 108.627 108.800 -0.710 0.000 2.616 281 G HA2 0.449 4.407 3.960 -0.002 0.000 0.268 281 G HA3 0.449 4.407 3.960 -0.002 0.000 0.268 281 G C -0.175 174.353 174.900 -0.621 0.000 1.213 281 G CA -0.337 44.477 45.100 -0.476 0.000 0.926 281 G HN 0.676 nan 8.290 nan 0.000 0.523 282 A N 0.923 123.337 122.820 -0.677 0.000 2.366 282 A HA 0.627 4.946 4.320 -0.002 0.000 0.249 282 A C -1.481 175.621 177.584 -0.805 0.000 1.084 282 A CA -0.969 50.336 52.037 -1.220 0.000 0.794 282 A CB 0.120 18.681 19.000 -0.731 0.000 1.034 282 A HN 0.596 nan 8.150 nan 0.000 0.491 283 P HA 0.089 nan 4.420 nan 0.000 0.270 283 P C -0.598 176.525 177.300 -0.295 0.000 1.227 283 P CA 0.086 62.941 63.100 -0.408 0.000 0.788 283 P CB 0.213 31.837 31.700 -0.127 0.000 0.926 284 F N 0.682 120.575 119.950 -0.094 0.000 2.496 284 F HA 0.196 4.722 4.527 -0.002 0.000 0.344 284 F C 1.294 177.063 175.800 -0.052 0.000 1.155 284 F CA 0.150 58.106 58.000 -0.073 0.000 1.302 284 F CB -0.260 38.710 39.000 -0.050 0.000 1.159 284 F HN 0.197 nan 8.300 nan 0.000 0.595 285 I N -2.604 118.096 120.570 0.216 0.000 3.294 285 I HA 0.474 4.643 4.170 -0.002 0.000 0.311 285 I C 0.758 176.915 176.117 0.067 0.000 1.111 285 I CA -0.868 60.494 61.300 0.104 0.000 0.976 285 I CB 1.390 39.440 38.000 0.083 0.000 1.260 285 I HN 0.420 nan 8.210 nan 0.000 0.474 286 T N 0.944 115.524 114.554 0.044 0.000 2.635 286 T HA -0.206 4.142 4.350 -0.002 0.000 0.267 286 T C 1.913 176.616 174.700 0.006 0.000 1.040 286 T CA 2.568 64.686 62.100 0.030 0.000 1.156 286 T CB -0.525 68.392 68.868 0.082 0.000 0.863 286 T HN 0.856 nan 8.240 nan 0.000 0.430 287 S N 1.835 117.535 115.700 0.000 0.000 2.368 287 S HA -0.154 4.315 4.470 -0.002 0.000 0.224 287 S C 2.305 176.828 174.600 -0.129 0.000 1.029 287 S CA 1.716 59.804 58.200 -0.187 0.000 0.988 287 S CB -1.196 61.802 63.200 -0.337 0.000 0.838 287 S HN 0.719 nan 8.310 nan 0.000 0.462 288 T N 0.347 114.878 114.554 -0.038 0.000 2.951 288 T HA 0.113 4.462 4.350 -0.002 0.000 0.268 288 T C 1.712 176.305 174.700 -0.178 0.000 1.073 288 T CA 0.883 62.992 62.100 0.015 0.000 1.134 288 T CB -0.623 68.367 68.868 0.204 0.000 0.884 288 T HN 0.284 nan 8.240 nan 0.000 0.479 289 L N 1.284 122.305 121.223 -0.337 0.000 2.056 289 L HA 0.008 4.347 4.340 -0.002 0.000 0.207 289 L C 2.606 179.209 176.870 -0.446 0.000 1.078 289 L CA 1.683 56.053 54.840 -0.783 0.000 0.749 289 L CB -0.832 40.955 42.059 -0.453 0.000 0.901 289 L HN 0.253 nan 8.230 nan 0.000 0.433 290 Q N -0.992 118.671 119.800 -0.229 0.000 2.119 290 Q HA -0.226 4.113 4.340 -0.002 0.000 0.201 290 Q C 2.211 178.142 176.000 -0.115 0.000 0.972 290 Q CA 1.826 57.550 55.803 -0.130 0.000 0.847 290 Q CB -0.226 28.460 28.738 -0.087 0.000 0.903 290 Q HN 0.668 nan 8.270 nan 0.000 0.433 291 Q N 0.362 120.088 119.800 -0.124 0.000 2.020 291 Q HA -0.146 4.193 4.340 -0.002 0.000 0.202 291 Q C 2.185 178.143 176.000 -0.071 0.000 0.982 291 Q CA 1.434 57.192 55.803 -0.074 0.000 0.838 291 Q CB -0.237 28.471 28.738 -0.051 0.000 0.899 291 Q HN 0.381 nan 8.270 nan 0.000 0.423 292 A N 1.054 123.806 122.820 -0.114 0.000 1.898 292 A HA -0.085 4.234 4.320 -0.002 0.000 0.216 292 A C 2.298 179.810 177.584 -0.121 0.000 1.181 292 A CA 1.520 53.512 52.037 -0.075 0.000 0.620 292 A CB -0.803 18.184 19.000 -0.021 0.000 0.819 292 A HN 0.395 nan 8.150 nan 0.000 0.442 293 A N -0.871 121.837 122.820 -0.187 0.000 1.972 293 A HA -0.081 4.237 4.320 -0.002 0.000 0.219 293 A C 2.449 179.964 177.584 -0.116 0.000 1.169 293 A CA 2.155 54.100 52.037 -0.154 0.000 0.635 293 A CB -0.737 18.239 19.000 -0.040 0.000 0.810 293 A HN 0.556 nan 8.150 nan 0.000 0.446 294 S N -1.204 114.465 115.700 -0.052 0.000 2.362 294 S HA -0.100 4.369 4.470 -0.002 0.000 0.221 294 S C 2.083 176.661 174.600 -0.037 0.000 1.032 294 S CA 1.966 60.157 58.200 -0.014 0.000 0.973 294 S CB -0.522 62.679 63.200 0.002 0.000 0.849 294 S HN 0.589 nan 8.310 nan 0.000 0.465 295 T N 2.210 116.741 114.554 -0.038 0.000 2.737 295 T HA 0.025 4.374 4.350 -0.002 0.000 0.265 295 T C 1.992 176.666 174.700 -0.044 0.000 1.038 295 T CA 1.140 63.224 62.100 -0.027 0.000 1.144 295 T CB -0.181 68.683 68.868 -0.008 0.000 0.866 295 T HN 0.400 nan 8.240 nan 0.000 0.434 296 R N 0.451 120.911 120.500 -0.066 0.000 2.080 296 R HA 0.243 4.582 4.340 -0.002 0.000 0.222 296 R C 1.985 178.188 176.300 -0.162 0.000 1.107 296 R CA 0.774 56.827 56.100 -0.080 0.000 0.980 296 R CB -0.166 30.106 30.300 -0.046 0.000 0.879 296 R HN 0.319 nan 8.270 nan 0.000 0.439 297 L N -0.467 120.576 121.223 -0.299 0.000 2.640 297 L HA 0.334 4.672 4.340 -0.002 0.000 0.230 297 L C 0.946 177.553 176.870 -0.437 0.000 1.123 297 L CA 0.161 54.663 54.840 -0.562 0.000 0.900 297 L CB 0.513 41.830 42.059 -1.237 0.000 1.146 297 L HN 0.426 nan 8.230 nan 0.000 0.484 298 G N 0.290 108.987 108.800 -0.171 0.000 2.166 298 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.260 298 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.260 298 G C 0.122 175.134 174.900 0.188 0.000 0.986 298 G CA -0.114 44.989 45.100 0.005 0.000 0.683 298 G HN 0.148 nan 8.290 nan 0.000 0.527 299 F N 1.456 121.398 119.950 -0.014 0.000 2.443 299 F HA 0.552 5.078 4.527 -0.002 0.000 0.353 299 F C 1.369 177.155 175.800 -0.024 0.000 1.101 299 F CA -0.866 57.124 58.000 -0.017 0.000 1.226 299 F CB 0.512 39.501 39.000 -0.019 0.000 1.140 299 F HN 0.181 nan 8.300 nan 0.000 0.557 300 G N 1.844 110.736 108.800 0.152 0.000 2.539 300 G HA2 0.360 4.319 3.960 -0.002 0.000 0.258 300 G HA3 0.360 4.319 3.960 -0.002 0.000 0.258 300 G C 0.833 175.766 174.900 0.056 0.000 1.202 300 G CA -0.686 44.453 45.100 0.066 0.000 0.851 300 G HN 0.508 nan 8.290 nan 0.000 0.556 301 V N 1.704 121.643 119.914 0.042 0.000 2.282 301 V HA -0.211 3.908 4.120 -0.002 0.000 0.249 301 V C 3.059 179.172 176.094 0.030 0.000 1.057 301 V CA 2.432 64.756 62.300 0.040 0.000 1.032 301 V CB -0.460 31.395 31.823 0.055 0.000 0.645 301 V HN 0.878 nan 8.190 nan 0.000 0.447 302 K N 1.510 121.926 120.400 0.026 0.000 2.026 302 K HA -0.250 4.068 4.320 -0.002 0.000 0.208 302 K C 2.083 178.676 176.600 -0.012 0.000 1.048 302 K CA 2.140 58.435 56.287 0.013 0.000 0.929 302 K CB -0.614 31.894 32.500 0.014 0.000 0.713 302 K HN 0.454 nan 8.250 nan 0.000 0.439 303 K N 0.890 121.269 120.400 -0.035 0.000 2.032 303 K HA -0.111 4.208 4.320 -0.002 0.000 0.209 303 K C 2.046 178.590 176.600 -0.094 0.000 1.048 303 K CA 1.964 58.190 56.287 -0.102 0.000 0.927 303 K CB -0.217 32.173 32.500 -0.184 0.000 0.712 303 K HN 0.215 nan 8.250 nan 0.000 0.441 304 T N 1.449 115.989 114.554 -0.023 0.000 2.652 304 T HA -0.145 4.204 4.350 -0.002 0.000 0.267 304 T C 1.785 176.491 174.700 0.011 0.000 1.039 304 T CA 1.606 63.724 62.100 0.032 0.000 1.153 304 T CB -0.078 68.829 68.868 0.065 0.000 0.863 304 T HN 0.195 nan 8.240 nan 0.000 0.428 305 M N 0.600 120.201 119.600 0.002 0.000 2.296 305 M HA 0.101 4.580 4.480 -0.002 0.000 0.265 305 M C 2.223 178.525 176.300 0.003 0.000 1.064 305 M CA 1.043 56.340 55.300 -0.005 0.000 1.109 305 M CB -1.098 31.500 32.600 -0.004 0.000 1.396 305 M HN 0.264 nan 8.290 nan 0.000 0.430 306 M N -0.078 119.522 119.600 -0.000 0.000 2.123 306 M HA -0.127 4.352 4.480 -0.002 0.000 0.263 306 M C 1.933 178.244 176.300 0.020 0.000 1.069 306 M CA 1.595 56.900 55.300 0.008 0.000 1.133 306 M CB -0.380 32.214 32.600 -0.010 0.000 1.356 306 M HN 0.222 nan 8.290 nan 0.000 0.415 307 M N -0.085 119.516 119.600 0.002 0.000 2.132 307 M HA -0.098 4.381 4.480 -0.002 0.000 0.263 307 M C 2.321 178.671 176.300 0.085 0.000 1.065 307 M CA 1.575 56.892 55.300 0.028 0.000 1.122 307 M CB -0.751 31.843 32.600 -0.011 0.000 1.365 307 M HN 0.405 nan 8.290 nan 0.000 0.411 308 A N 0.385 123.249 122.820 0.074 0.000 1.883 308 A HA -0.285 4.034 4.320 -0.002 0.000 0.217 308 A C 2.017 179.680 177.584 0.132 0.000 1.186 308 A CA 2.210 54.305 52.037 0.097 0.000 0.624 308 A CB -0.973 18.046 19.000 0.032 0.000 0.822 308 A HN 0.603 nan 8.150 nan 0.000 0.444 309 Q N -0.514 119.346 119.800 0.100 0.000 2.061 309 Q HA -0.217 4.122 4.340 -0.002 0.000 0.204 309 Q C 2.274 178.400 176.000 0.211 0.000 0.984 309 Q CA 1.933 57.832 55.803 0.159 0.000 0.846 309 Q CB -0.189 28.614 28.738 0.108 0.000 0.902 309 Q HN 0.649 nan 8.270 nan 0.000 0.421 310 R N -0.143 120.443 120.500 0.143 0.000 2.096 310 R HA -0.102 4.237 4.340 -0.002 0.000 0.235 310 R C 2.429 178.822 176.300 0.156 0.000 1.127 310 R CA 1.446 57.620 56.100 0.124 0.000 0.968 310 R CB -0.296 30.059 30.300 0.091 0.000 0.861 310 R HN 0.355 nan 8.270 nan 0.000 0.440 311 L N -0.660 120.692 121.223 0.214 0.000 2.083 311 L HA -0.214 4.125 4.340 -0.002 0.000 0.209 311 L C 2.411 179.442 176.870 0.269 0.000 1.083 311 L CA 1.207 56.229 54.840 0.303 0.000 0.752 311 L CB -0.507 41.755 42.059 0.338 0.000 0.899 311 L HN 0.216 nan 8.230 nan 0.000 0.433 312 Y N 1.116 121.508 120.300 0.153 0.000 2.163 312 Y HA -0.211 4.338 4.550 -0.002 0.000 0.288 312 Y C 2.384 178.354 175.900 0.116 0.000 1.136 312 Y CA 1.521 59.711 58.100 0.149 0.000 1.147 312 Y CB -0.207 38.347 38.460 0.157 0.000 0.987 312 Y HN 0.175 nan 8.280 nan 0.000 0.509 313 E N 0.077 120.188 120.200 -0.148 0.000 2.268 313 E HA -0.091 4.258 4.350 -0.002 0.000 0.195 313 E C 1.934 178.396 176.600 -0.230 0.000 0.995 313 E CA 0.738 56.989 56.400 -0.247 0.000 0.836 313 E CB -0.195 29.495 29.700 -0.017 0.000 0.763 313 E HN 0.557 nan 8.360 nan 0.000 0.491 314 A N 0.522 123.218 122.820 -0.207 0.000 2.251 314 A HA 0.286 4.604 4.320 -0.002 0.000 0.209 314 A C 1.677 178.897 177.584 -0.608 0.000 1.187 314 A CA 0.675 52.486 52.037 -0.376 0.000 0.823 314 A CB -0.232 18.561 19.000 -0.344 0.000 0.846 314 A HN 0.298 nan 8.150 nan 0.000 0.486 315 G N -2.102 106.472 108.800 -0.378 0.000 2.143 315 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.248 315 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.248 315 G C 0.493 175.314 174.900 -0.131 0.000 0.991 315 G CA 0.750 45.698 45.100 -0.253 0.000 0.689 315 G HN 0.472 nan 8.290 nan 0.000 0.522 316 Y N -0.054 120.286 120.300 0.067 0.000 2.448 316 Y HA 0.396 4.944 4.550 -0.002 0.000 0.289 316 Y C 1.941 178.011 175.900 0.282 0.000 1.114 316 Y CA 0.646 58.818 58.100 0.120 0.000 1.235 316 Y CB 0.112 38.573 38.460 0.001 0.000 1.045 316 Y HN 0.677 nan 8.280 nan 0.000 0.554 317 I N -3.463 117.348 120.570 0.402 0.000 3.174 317 I HA 0.584 4.753 4.170 -0.002 0.000 0.313 317 I C 0.055 176.366 176.117 0.322 0.000 1.155 317 I CA -1.298 60.200 61.300 0.330 0.000 0.977 317 I CB 1.926 40.117 38.000 0.319 0.000 1.248 317 I HN -0.126 nan 8.210 nan 0.000 0.453 318 T N -0.421 114.272 114.554 0.232 0.000 2.726 318 T HA 0.202 4.551 4.350 -0.002 0.000 0.294 318 T C -0.119 174.766 174.700 0.308 0.000 1.013 318 T CA -0.056 62.211 62.100 0.278 0.000 0.996 318 T CB 0.326 69.277 68.868 0.138 0.000 1.016 318 T HN 0.513 nan 8.240 nan 0.000 0.529 319 Y N 2.706 123.030 120.300 0.040 0.000 2.810 319 Y HA 0.083 4.632 4.550 -0.002 0.000 0.332 319 Y C 1.578 177.337 175.900 -0.236 0.000 1.243 319 Y CA -1.012 56.836 58.100 -0.420 0.000 1.537 319 Y CB 0.433 38.657 38.460 -0.393 0.000 1.265 319 Y HN 0.623 nan 8.280 nan 0.000 0.572 320 M N 4.823 123.988 119.600 -0.726 0.000 2.494 320 M HA 0.257 4.735 4.480 -0.002 0.000 0.232 320 M C -0.681 175.316 176.300 -0.504 0.000 1.137 320 M CA 0.959 55.992 55.300 -0.445 0.000 1.012 320 M CB -0.526 31.922 32.600 -0.254 0.000 1.567 320 M HN 0.559 nan 8.290 nan 0.000 0.486 321 R N 0.994 120.994 120.500 -0.834 0.000 2.335 321 R HA 0.545 4.884 4.340 -0.002 0.000 0.302 321 R C -0.723 175.430 176.300 -0.245 0.000 1.147 321 R CA -0.033 55.773 56.100 -0.491 0.000 1.111 321 R CB 1.098 31.076 30.300 -0.537 0.000 1.122 321 R HN 0.307 nan 8.270 nan 0.000 0.557 322 T N -0.197 114.280 114.554 -0.129 0.000 2.821 322 T HA 0.155 4.504 4.350 -0.002 0.000 0.306 322 T C -1.141 173.568 174.700 0.016 0.000 1.313 322 T CA -0.657 61.408 62.100 -0.058 0.000 1.012 322 T CB 1.532 70.388 68.868 -0.020 0.000 1.298 322 T HN 0.603 nan 8.240 nan 0.000 0.502 323 D N 0.754 121.183 120.400 0.049 0.000 2.636 323 D HA 0.191 4.830 4.640 -0.002 0.000 0.270 323 D C -0.037 176.314 176.300 0.085 0.000 1.430 323 D CA -0.285 53.763 54.000 0.079 0.000 0.796 323 D CB 0.235 41.088 40.800 0.088 0.000 1.117 323 D HN 0.340 nan 8.370 nan 0.000 0.480 324 S N 0.268 116.024 115.700 0.094 0.000 2.451 324 S HA 0.402 4.871 4.470 -0.002 0.000 0.301 324 S C 0.903 175.557 174.600 0.089 0.000 1.116 324 S CA -0.237 58.026 58.200 0.105 0.000 1.093 324 S CB 1.318 64.607 63.200 0.148 0.000 1.017 324 S HN 0.175 nan 8.310 nan 0.000 0.482 325 T N 1.361 115.967 114.554 0.087 0.000 3.163 325 T HA 0.202 4.550 4.350 -0.002 0.000 0.252 325 T C 0.431 175.204 174.700 0.121 0.000 1.056 325 T CA -0.475 61.673 62.100 0.079 0.000 0.947 325 T CB -0.752 68.162 68.868 0.076 0.000 1.016 325 T HN 0.596 nan 8.240 nan 0.000 0.554 326 N N 1.287 120.056 118.700 0.114 0.000 2.479 326 N HA 0.346 5.084 4.740 -0.002 0.000 0.257 326 N C -0.854 174.729 175.510 0.121 0.000 1.232 326 N CA -0.271 52.848 53.050 0.115 0.000 0.920 326 N CB 0.312 38.853 38.487 0.089 0.000 1.105 326 N HN 0.334 nan 8.380 nan 0.000 0.444 327 L N 1.409 122.712 121.223 0.133 0.000 2.408 327 L HA 0.399 4.738 4.340 -0.002 0.000 0.268 327 L C 0.063 177.005 176.870 0.120 0.000 0.986 327 L CA -1.085 53.845 54.840 0.150 0.000 0.820 327 L CB 1.901 44.098 42.059 0.229 0.000 1.303 327 L HN 0.692 nan 8.230 nan 0.000 0.411 328 S N 0.806 116.571 115.700 0.108 0.000 2.593 328 S HA 0.044 4.513 4.470 -0.002 0.000 0.269 328 S C 0.720 175.377 174.600 0.094 0.000 1.334 328 S CA -0.307 57.946 58.200 0.088 0.000 1.015 328 S CB 1.500 64.746 63.200 0.078 0.000 0.912 328 S HN 0.816 nan 8.310 nan 0.000 0.541 329 Q N 0.536 120.379 119.800 0.072 0.000 2.124 329 Q HA -0.202 4.137 4.340 -0.002 0.000 0.202 329 Q C 0.913 176.959 176.000 0.077 0.000 0.977 329 Q CA 1.906 57.749 55.803 0.066 0.000 0.850 329 Q CB -0.293 28.474 28.738 0.048 0.000 0.901 329 Q HN 0.825 nan 8.270 nan 0.000 0.429 330 D N 0.143 120.589 120.400 0.077 0.000 2.117 330 D HA -0.136 4.503 4.640 -0.002 0.000 0.197 330 D C 1.730 178.099 176.300 0.116 0.000 0.987 330 D CA 1.310 55.359 54.000 0.082 0.000 0.829 330 D CB -0.134 40.706 40.800 0.067 0.000 0.961 330 D HN 0.370 nan 8.370 nan 0.000 0.460 331 A N 0.898 123.801 122.820 0.138 0.000 1.902 331 A HA -0.131 4.187 4.320 -0.002 0.000 0.217 331 A C 2.584 180.345 177.584 0.295 0.000 1.181 331 A CA 1.222 53.393 52.037 0.224 0.000 0.623 331 A CB -0.763 18.356 19.000 0.198 0.000 0.818 331 A HN 0.137 nan 8.150 nan 0.000 0.443 332 V N 0.981 121.015 119.914 0.201 0.000 2.343 332 V HA -0.237 3.881 4.120 -0.002 0.000 0.247 332 V C 2.218 178.360 176.094 0.080 0.000 1.051 332 V CA 2.087 64.459 62.300 0.120 0.000 1.036 332 V CB -0.939 30.935 31.823 0.084 0.000 0.654 332 V HN 0.544 nan 8.190 nan 0.000 0.451 333 N N 0.347 119.101 118.700 0.089 0.000 2.244 333 N HA -0.132 4.607 4.740 -0.002 0.000 0.183 333 N C 1.877 177.445 175.510 0.097 0.000 1.016 333 N CA 1.858 54.955 53.050 0.077 0.000 0.866 333 N CB -0.368 38.160 38.487 0.068 0.000 0.980 333 N HN 0.703 nan 8.380 nan 0.000 0.430 334 M N -0.753 118.925 119.600 0.129 0.000 2.200 334 M HA 0.010 4.489 4.480 -0.002 0.000 0.265 334 M C 1.928 178.331 176.300 0.172 0.000 1.066 334 M CA 1.350 56.745 55.300 0.158 0.000 1.127 334 M CB -0.360 32.349 32.600 0.182 0.000 1.379 334 M HN -0.137 nan 8.290 nan 0.000 0.420 335 V N 1.113 121.099 119.914 0.121 0.000 2.453 335 V HA -0.143 3.975 4.120 -0.002 0.000 0.247 335 V C 2.453 178.572 176.094 0.040 0.000 1.048 335 V CA 1.731 64.027 62.300 -0.007 0.000 1.049 335 V CB -0.496 31.055 31.823 -0.452 0.000 0.672 335 V HN 0.579 nan 8.190 nan 0.000 0.457 336 R N -0.107 120.413 120.500 0.034 0.000 2.120 336 R HA -0.074 4.265 4.340 -0.002 0.000 0.234 336 R C 2.297 178.659 176.300 0.104 0.000 1.123 336 R CA 1.326 57.462 56.100 0.059 0.000 0.975 336 R CB -0.743 29.582 30.300 0.042 0.000 0.866 336 R HN 0.613 nan 8.270 nan 0.000 0.446 337 G N -0.162 108.707 108.800 0.116 0.000 2.408 337 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.217 337 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.217 337 G C 1.197 176.178 174.900 0.134 0.000 1.150 337 G CA 0.369 45.536 45.100 0.112 0.000 0.776 337 G HN 0.319 nan 8.290 nan 0.000 0.542 338 Y N 1.196 121.544 120.300 0.080 0.000 2.145 338 Y HA -0.040 4.508 4.550 -0.002 0.000 0.286 338 Y C 2.577 178.551 175.900 0.124 0.000 1.145 338 Y CA 1.331 59.495 58.100 0.106 0.000 1.148 338 Y CB -0.127 38.417 38.460 0.140 0.000 0.981 338 Y HN 0.169 nan 8.280 nan 0.000 0.507 339 I N -0.867 119.913 120.570 0.350 0.000 2.226 339 I HA -0.349 3.819 4.170 -0.002 0.000 0.245 339 I C 2.443 178.697 176.117 0.228 0.000 1.100 339 I CA 1.579 63.108 61.300 0.381 0.000 1.374 339 I CB -0.559 37.602 38.000 0.269 0.000 1.057 339 I HN 0.126 nan 8.210 nan 0.000 0.413 340 S N 0.548 116.330 115.700 0.138 0.000 2.356 340 S HA -0.199 4.269 4.470 -0.002 0.000 0.223 340 S C 1.603 176.215 174.600 0.020 0.000 1.032 340 S CA 1.658 59.914 58.200 0.093 0.000 1.005 340 S CB -0.359 62.882 63.200 0.068 0.000 0.867 340 S HN 0.439 nan 8.310 nan 0.000 0.449 341 D N 1.385 121.755 120.400 -0.050 0.000 2.117 341 D HA -0.002 4.637 4.640 -0.002 0.000 0.198 341 D C 1.526 177.678 176.300 -0.246 0.000 0.982 341 D CA 0.881 54.803 54.000 -0.131 0.000 0.828 341 D CB -0.341 40.365 40.800 -0.157 0.000 0.967 341 D HN 0.335 nan 8.370 nan 0.000 0.464 342 N N -1.112 117.339 118.700 -0.415 0.000 2.325 342 N HA 0.062 4.801 4.740 -0.002 0.000 0.182 342 N C 0.598 175.579 175.510 -0.882 0.000 1.088 342 N CA 0.232 52.865 53.050 -0.695 0.000 0.879 342 N CB 0.579 38.404 38.487 -1.104 0.000 0.983 342 N HN 0.173 nan 8.380 nan 0.000 0.471 343 F N -0.076 119.792 119.950 -0.136 0.000 2.658 343 F HA 0.367 4.892 4.527 -0.002 0.000 0.293 343 F C 1.279 177.058 175.800 -0.036 0.000 0.986 343 F CA 0.343 58.202 58.000 -0.235 0.000 1.182 343 F CB 0.546 39.301 39.000 -0.409 0.000 0.965 343 F HN -0.072 nan 8.300 nan 0.000 0.659 344 G N 0.657 109.604 108.800 0.244 0.000 2.497 344 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.686 344 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.686 344 G C 0.234 175.324 174.900 0.318 0.000 1.288 344 G CA -0.659 44.604 45.100 0.271 0.000 0.899 344 G HN -0.163 nan 8.290 nan 0.000 0.608 345 K N 0.453 120.969 120.400 0.193 0.000 2.103 345 K HA -0.124 4.195 4.320 -0.002 0.000 0.207 345 K C 2.656 179.320 176.600 0.107 0.000 1.048 345 K CA 2.000 58.364 56.287 0.128 0.000 0.930 345 K CB -0.261 32.275 32.500 0.060 0.000 0.716 345 K HN 0.708 nan 8.250 nan 0.000 0.444 346 K N -0.035 120.411 120.400 0.076 0.000 2.362 346 K HA -0.133 4.186 4.320 -0.002 0.000 0.200 346 K C 1.414 177.979 176.600 -0.059 0.000 1.046 346 K CA 1.220 57.421 56.287 -0.143 0.000 0.952 346 K CB -0.461 31.787 32.500 -0.420 0.000 0.753 346 K HN 0.241 nan 8.250 nan 0.000 0.466 347 Y N 0.509 120.968 120.300 0.266 0.000 2.482 347 Y HA 0.228 4.777 4.550 -0.001 0.000 0.270 347 Y C 0.580 176.568 175.900 0.146 0.000 1.152 347 Y CA -0.681 57.573 58.100 0.258 0.000 1.292 347 Y CB 0.379 38.954 38.460 0.193 0.000 1.070 347 Y HN -0.075 nan 8.280 nan 0.000 0.528 348 L N 2.660 124.019 121.223 0.227 0.000 2.257 348 L HA 0.473 4.812 4.340 -0.002 0.000 0.290 348 L C -2.613 174.304 176.870 0.077 0.000 1.044 348 L CA -2.454 52.469 54.840 0.139 0.000 0.810 348 L CB 0.603 42.735 42.059 0.122 0.000 1.193 348 L HN -0.190 nan 8.230 nan 0.000 0.425 349 P HA 0.140 nan 4.420 nan 0.000 0.272 349 P C 0.188 177.495 177.300 0.012 0.000 1.230 349 P CA -0.265 62.851 63.100 0.026 0.000 0.788 349 P CB 0.779 32.486 31.700 0.013 0.000 0.949 350 E N 0.337 120.536 120.200 -0.002 0.000 2.049 350 E HA -0.103 4.246 4.350 -0.002 0.000 0.198 350 E C 0.003 176.600 176.600 -0.005 0.000 1.007 350 E CA 1.652 58.048 56.400 -0.006 0.000 0.809 350 E CB -0.124 29.567 29.700 -0.014 0.000 0.749 350 E HN 0.382 nan 8.360 nan 0.000 0.450 351 S N 0.026 115.718 115.700 -0.013 0.000 2.568 351 S HA 0.525 4.994 4.470 -0.002 0.000 0.302 351 S C -2.598 171.987 174.600 -0.025 0.000 1.082 351 S CA -1.466 56.723 58.200 -0.017 0.000 1.009 351 S CB 1.751 64.936 63.200 -0.025 0.000 1.069 351 S HN -0.045 nan 8.310 nan 0.000 0.500 352 P HA 0.159 nan 4.420 nan 0.000 0.268 352 P C -0.696 176.564 177.300 -0.067 0.000 1.205 352 P CA -0.225 62.858 63.100 -0.029 0.000 0.771 352 P CB 0.310 32.004 31.700 -0.010 0.000 0.858 353 N N 2.619 121.266 118.700 -0.088 0.000 2.520 353 N HA 0.091 4.830 4.740 -0.002 0.000 0.273 353 N C -0.150 175.197 175.510 -0.272 0.000 1.155 353 N CA 0.167 53.085 53.050 -0.221 0.000 0.967 353 N CB 0.401 38.754 38.487 -0.225 0.000 1.092 353 N HN 0.403 nan 8.380 nan 0.000 0.457 354 Q N 2.413 121.973 119.800 -0.399 0.000 2.340 354 Q HA 0.312 4.651 4.340 -0.002 0.000 0.268 354 Q C -1.504 174.217 176.000 -0.465 0.000 1.031 354 Q CA -0.541 55.102 55.803 -0.266 0.000 0.804 354 Q CB 1.030 29.690 28.738 -0.129 0.000 1.286 354 Q HN 0.475 nan 8.270 nan 0.000 0.448 355 Y N 1.092 121.380 120.300 -0.019 0.000 2.352 355 Y HA 0.585 5.134 4.550 -0.002 0.000 0.339 355 Y C 0.796 176.690 175.900 -0.009 0.000 0.992 355 Y CA 0.216 58.302 58.100 -0.024 0.000 1.100 355 Y CB 1.710 40.150 38.460 -0.034 0.000 1.192 355 Y HN 0.887 nan 8.280 nan 0.000 0.458 365 H N 0.873 119.955 119.070 0.021 0.000 2.430 365 H HA 0.553 5.108 4.556 -0.002 0.000 0.359 365 H C 0.306 175.662 175.328 0.047 0.000 1.672 365 H CA 0.282 56.350 56.048 0.033 0.000 1.445 365 H CB 0.665 30.449 29.762 0.037 0.000 1.642 365 H HN 0.755 nan 8.280 nan 0.000 0.593 366 E N -1.051 119.276 120.200 0.211 0.000 2.416 366 E HA 0.575 4.924 4.350 -0.002 0.000 0.273 366 E C -0.836 175.823 176.600 0.099 0.000 0.935 366 E CA -1.114 55.364 56.400 0.131 0.000 0.784 366 E CB 2.876 32.639 29.700 0.106 0.000 1.301 366 E HN 0.673 nan 8.360 nan 0.000 0.454 367 A N 1.239 124.102 122.820 0.073 0.000 2.327 367 A HA 0.363 4.681 4.320 -0.002 0.000 0.255 367 A C -0.011 177.591 177.584 0.029 0.000 1.099 367 A CA -0.162 51.906 52.037 0.052 0.000 0.801 367 A CB 0.100 19.124 19.000 0.039 0.000 1.062 367 A HN 0.512 nan 8.150 nan 0.000 0.496 368 I N 1.134 121.732 120.570 0.048 0.000 2.337 368 I HA 0.359 4.527 4.170 -0.002 0.000 0.291 368 I C 0.657 176.770 176.117 -0.006 0.000 1.046 368 I CA 0.143 61.470 61.300 0.045 0.000 1.324 368 I CB 0.090 38.144 38.000 0.089 0.000 1.409 368 I HN 0.827 nan 8.210 nan 0.000 0.494 369 R N 7.239 127.666 120.500 -0.121 0.000 2.781 369 R HA 0.661 5.000 4.340 -0.002 0.000 0.269 369 R C -3.154 172.973 176.300 -0.287 0.000 1.025 369 R CA -1.902 53.963 56.100 -0.391 0.000 0.914 369 R CB 1.339 31.070 30.300 -0.949 0.000 1.236 369 R HN 0.107 nan 8.270 nan 0.000 0.465 370 P HA 0.091 nan 4.420 nan 0.000 0.274 370 P C -0.214 177.083 177.300 -0.005 0.000 1.231 370 P CA -0.321 62.782 63.100 0.004 0.000 0.790 370 P CB 1.359 33.135 31.700 0.126 0.000 0.951 371 S N -0.338 115.467 115.700 0.175 0.000 2.428 371 S HA -0.045 4.424 4.470 -0.002 0.000 0.230 371 S C 0.650 175.329 174.600 0.131 0.000 1.014 371 S CA 1.116 59.387 58.200 0.119 0.000 0.957 371 S CB -0.277 63.009 63.200 0.143 0.000 0.784 371 S HN 0.607 nan 8.310 nan 0.000 0.499 372 D N 0.684 121.217 120.400 0.222 0.000 2.602 372 D HA 0.197 4.836 4.640 -0.002 0.000 0.245 372 D C 0.837 177.337 176.300 0.333 0.000 1.325 372 D CA -0.306 53.835 54.000 0.235 0.000 0.952 372 D CB 1.853 42.781 40.800 0.213 0.000 1.317 372 D HN 0.020 nan 8.370 nan 0.000 0.577 373 V N 2.044 122.157 119.914 0.331 0.000 2.867 373 V HA -0.098 4.021 4.120 -0.002 0.000 0.260 373 V C 1.237 177.614 176.094 0.472 0.000 1.099 373 V CA 1.081 63.621 62.300 0.401 0.000 1.122 373 V CB -0.449 31.498 31.823 0.208 0.000 0.708 373 V HN 0.434 nan 8.190 nan 0.000 0.490 374 N N 0.513 119.440 118.700 0.379 0.000 2.461 374 N HA 0.115 4.854 4.740 -0.002 0.000 0.188 374 N C 0.325 175.985 175.510 0.251 0.000 1.134 374 N CA 0.380 53.645 53.050 0.357 0.000 0.878 374 N CB 0.753 39.413 38.487 0.288 0.000 0.972 374 N HN 0.457 nan 8.380 nan 0.000 0.456 375 V N 3.081 123.149 119.914 0.257 0.000 2.348 375 V HA 0.210 4.328 4.120 -0.002 0.000 0.270 375 V C 0.327 176.466 176.094 0.075 0.000 1.037 375 V CA -0.315 62.067 62.300 0.137 0.000 0.872 375 V CB 1.148 33.058 31.823 0.144 0.000 1.002 375 V HN 0.066 nan 8.190 nan 0.000 0.464 376 M N 3.099 122.647 119.600 -0.086 0.000 2.291 376 M HA 0.400 4.878 4.480 -0.002 0.000 0.324 376 M C 1.482 177.664 176.300 -0.197 0.000 1.148 376 M CA -0.295 54.862 55.300 -0.239 0.000 1.104 376 M CB 0.916 33.370 32.600 -0.243 0.000 1.483 376 M HN 0.637 nan 8.290 nan 0.000 0.467 377 A N 1.566 124.315 122.820 -0.118 0.000 1.986 377 A HA -0.168 4.151 4.320 -0.002 0.000 0.220 377 A C 1.726 179.216 177.584 -0.156 0.000 1.171 377 A CA 1.847 53.861 52.037 -0.037 0.000 0.640 377 A CB -0.509 18.537 19.000 0.076 0.000 0.811 377 A HN 0.866 nan 8.150 nan 0.000 0.451 378 E N 0.151 120.266 120.200 -0.141 0.000 2.274 378 E HA -0.020 4.329 4.350 -0.002 0.000 0.194 378 E C 1.749 178.269 176.600 -0.133 0.000 0.996 378 E CA 1.127 57.458 56.400 -0.115 0.000 0.840 378 E CB -0.112 29.535 29.700 -0.089 0.000 0.772 378 E HN 0.533 nan 8.360 nan 0.000 0.491 379 S N 0.176 115.773 115.700 -0.172 0.000 2.575 379 S HA 0.171 4.640 4.470 -0.002 0.000 0.215 379 S C 0.469 174.930 174.600 -0.231 0.000 0.966 379 S CA -0.187 57.920 58.200 -0.156 0.000 0.911 379 S CB 0.037 63.169 63.200 -0.113 0.000 0.780 379 S HN 0.146 nan 8.310 nan 0.000 0.514 380 L N 2.633 123.630 121.223 -0.375 0.000 2.462 380 L HA 0.222 4.561 4.340 -0.002 0.000 0.272 380 L C 0.509 177.244 176.870 -0.224 0.000 1.166 380 L CA 0.010 54.512 54.840 -0.564 0.000 0.880 380 L CB 0.304 41.898 42.059 -0.775 0.000 1.142 380 L HN 0.096 nan 8.230 nan 0.000 0.473 381 K N 3.126 123.509 120.400 -0.029 0.000 2.205 381 K HA 0.115 4.434 4.320 -0.002 0.000 0.279 381 K C 0.112 176.770 176.600 0.097 0.000 1.027 381 K CA -0.311 56.014 56.287 0.065 0.000 0.932 381 K CB 0.661 33.229 32.500 0.114 0.000 1.032 381 K HN 0.756 nan 8.250 nan 0.000 0.466 382 D N 2.330 122.755 120.400 0.043 0.000 2.701 382 D HA -0.207 4.432 4.640 -0.002 0.000 0.235 382 D C -0.831 175.497 176.300 0.048 0.000 1.155 382 D CA 0.883 54.906 54.000 0.039 0.000 0.649 382 D CB -0.807 40.016 40.800 0.039 0.000 1.050 382 D HN 0.229 nan 8.370 nan 0.000 0.425 383 M N 0.885 120.498 119.600 0.021 0.000 2.259 383 M HA 0.252 4.731 4.480 -0.002 0.000 0.304 383 M C 0.452 176.751 176.300 -0.002 0.000 1.019 383 M CA -0.744 54.565 55.300 0.016 0.000 0.922 383 M CB 1.871 34.461 32.600 -0.018 0.000 1.600 383 M HN 0.253 nan 8.290 nan 0.000 0.433 384 E N 2.657 122.860 120.200 0.004 0.000 2.410 384 E HA 0.266 4.614 4.350 -0.002 0.000 0.255 384 E C 0.636 177.242 176.600 0.010 0.000 1.194 384 E CA 0.226 56.626 56.400 0.000 0.000 0.955 384 E CB 0.354 30.049 29.700 -0.008 0.000 0.988 384 E HN 0.675 nan 8.360 nan 0.000 0.461 385 A N 2.148 124.979 122.820 0.018 0.000 1.896 385 A HA -0.309 4.009 4.320 -0.002 0.000 0.220 385 A C 1.661 179.300 177.584 0.092 0.000 1.206 385 A CA 2.465 54.528 52.037 0.044 0.000 0.647 385 A CB -0.933 18.095 19.000 0.047 0.000 0.828 385 A HN 0.696 nan 8.150 nan 0.000 0.455 386 D N -0.403 120.049 120.400 0.086 0.000 2.178 386 D HA 0.011 4.650 4.640 -0.002 0.000 0.201 386 D C 2.090 178.487 176.300 0.161 0.000 0.980 386 D CA 1.448 55.542 54.000 0.157 0.000 0.842 386 D CB -0.330 40.372 40.800 -0.165 0.000 0.948 386 D HN 0.488 nan 8.370 nan 0.000 0.472 387 A N 0.287 123.147 122.820 0.067 0.000 2.014 387 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 387 A C 2.025 179.696 177.584 0.144 0.000 1.163 387 A CA 0.976 53.070 52.037 0.096 0.000 0.652 387 A CB -0.342 18.691 19.000 0.055 0.000 0.808 387 A HN 0.192 nan 8.150 nan 0.000 0.449 388 Q N -0.259 119.604 119.800 0.105 0.000 2.123 388 Q HA -0.097 4.242 4.340 -0.002 0.000 0.199 388 Q C 1.888 177.996 176.000 0.181 0.000 0.966 388 Q CA 1.312 57.172 55.803 0.094 0.000 0.845 388 Q CB -0.157 28.593 28.738 0.020 0.000 0.907 388 Q HN 0.602 nan 8.270 nan 0.000 0.439 389 K N 0.431 120.949 120.400 0.196 0.000 2.097 389 K HA -0.146 4.172 4.320 -0.002 0.000 0.206 389 K C 2.024 178.751 176.600 0.212 0.000 1.049 389 K CA 0.770 57.171 56.287 0.190 0.000 0.933 389 K CB -0.089 32.538 32.500 0.212 0.000 0.717 389 K HN 0.074 nan 8.250 nan 0.000 0.442 390 L N 0.249 121.660 121.223 0.314 0.000 2.056 390 L HA -0.160 4.179 4.340 -0.002 0.000 0.207 390 L C 2.152 179.161 176.870 0.232 0.000 1.078 390 L CA 1.536 56.540 54.840 0.274 0.000 0.749 390 L CB -0.600 41.643 42.059 0.306 0.000 0.901 390 L HN 0.131 nan 8.230 nan 0.000 0.433 391 Y N 0.209 120.594 120.300 0.141 0.000 2.145 391 Y HA -0.316 4.233 4.550 -0.002 0.000 0.286 391 Y C 2.804 178.820 175.900 0.194 0.000 1.145 391 Y CA 2.353 60.538 58.100 0.142 0.000 1.148 391 Y CB -0.344 38.149 38.460 0.055 0.000 0.981 391 Y HN 0.433 nan 8.280 nan 0.000 0.507 392 Q N -0.312 119.618 119.800 0.216 0.000 2.096 392 Q HA -0.245 4.094 4.340 -0.002 0.000 0.204 392 Q C 2.239 178.359 176.000 0.198 0.000 0.982 392 Q CA 1.947 57.849 55.803 0.165 0.000 0.850 392 Q CB -0.395 28.422 28.738 0.131 0.000 0.901 392 Q HN 0.569 nan 8.270 nan 0.000 0.422 393 L N 0.645 121.972 121.223 0.175 0.000 2.017 393 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 393 L C 2.088 179.157 176.870 0.332 0.000 1.073 393 L CA 1.644 56.616 54.840 0.220 0.000 0.745 393 L CB -0.364 41.783 42.059 0.147 0.000 0.894 393 L HN 0.318 nan 8.230 nan 0.000 0.432 394 I N -2.104 118.623 120.570 0.262 0.000 2.315 394 I HA -0.299 3.869 4.170 -0.002 0.000 0.248 394 I C 2.242 178.424 176.117 0.108 0.000 1.117 394 I CA 1.558 63.019 61.300 0.268 0.000 1.404 394 I CB -0.425 37.646 38.000 0.118 0.000 1.071 394 I HN 0.497 nan 8.210 nan 0.000 0.419 395 W N 2.161 123.345 121.300 -0.194 0.000 2.378 395 W HA -0.151 4.508 4.660 -0.002 0.000 0.313 395 W C 2.720 179.226 176.519 -0.021 0.000 1.197 395 W CA 1.303 58.538 57.345 -0.184 0.000 1.304 395 W CB -0.108 29.140 29.460 -0.353 0.000 1.148 395 W HN -0.139 nan 8.180 nan 0.000 0.494 396 R N -0.189 120.476 120.500 0.275 0.000 2.096 396 R HA -0.217 4.122 4.340 -0.002 0.000 0.235 396 R C 2.100 178.341 176.300 -0.097 0.000 1.127 396 R CA 1.743 57.903 56.100 0.099 0.000 0.968 396 R CB -0.792 29.670 30.300 0.269 0.000 0.861 396 R HN 0.229 nan 8.270 nan 0.000 0.440 397 Q N 0.521 120.265 119.800 -0.093 0.000 2.084 397 Q HA -0.170 4.169 4.340 -0.002 0.000 0.202 397 Q C 1.717 177.534 176.000 -0.306 0.000 0.978 397 Q CA 1.545 57.162 55.803 -0.310 0.000 0.844 397 Q CB -0.341 27.956 28.738 -0.734 0.000 0.898 397 Q HN 0.272 nan 8.270 nan 0.000 0.426 398 F N -0.485 119.230 119.950 -0.391 0.000 2.102 398 F HA -0.146 4.380 4.527 -0.002 0.000 0.298 398 F C 1.818 177.390 175.800 -0.381 0.000 1.105 398 F CA 1.388 59.168 58.000 -0.367 0.000 1.239 398 F CB -0.634 38.162 39.000 -0.340 0.000 0.991 398 F HN -0.026 nan 8.300 nan 0.000 0.474 399 V N 0.672 120.174 119.914 -0.688 0.000 2.307 399 V HA -0.265 3.854 4.120 -0.002 0.000 0.245 399 V C 2.808 178.633 176.094 -0.449 0.000 1.045 399 V CA 1.810 63.658 62.300 -0.752 0.000 1.024 399 V CB -1.654 29.615 31.823 -0.923 0.000 0.651 399 V HN 0.478 nan 8.190 nan 0.000 0.449 400 A N 0.296 122.930 122.820 -0.311 0.000 1.940 400 A HA -0.301 4.018 4.320 -0.002 0.000 0.219 400 A C 2.416 179.887 177.584 -0.188 0.000 1.176 400 A CA 2.151 54.113 52.037 -0.125 0.000 0.631 400 A CB -1.209 17.817 19.000 0.043 0.000 0.814 400 A HN 0.836 nan 8.150 nan 0.000 0.446 401 C N -1.904 117.220 119.300 -0.293 0.000 2.422 401 C HA -0.007 4.452 4.460 -0.002 0.000 0.286 401 C C 1.743 176.686 174.990 -0.078 0.000 1.412 401 C CA 1.068 59.941 59.018 -0.241 0.000 1.786 401 C CB -1.024 26.496 27.740 -0.366 0.000 1.835 401 C HN 0.541 nan 8.230 nan 0.000 0.533 402 Q N 0.141 119.836 119.800 -0.175 0.000 2.198 402 Q HA 0.438 4.777 4.340 -0.002 0.000 0.209 402 Q C 0.225 176.193 176.000 -0.053 0.000 0.848 402 Q CA 0.256 55.989 55.803 -0.117 0.000 0.974 402 Q CB 0.313 28.918 28.738 -0.221 0.000 1.115 402 Q HN 0.758 nan 8.270 nan 0.000 0.494 403 M N 0.399 119.986 119.600 -0.021 0.000 2.573 403 M HA 0.253 4.732 4.480 -0.002 0.000 0.309 403 M C 0.572 176.948 176.300 0.126 0.000 1.202 403 M CA -0.536 54.809 55.300 0.075 0.000 0.975 403 M CB 1.450 34.101 32.600 0.084 0.000 1.600 403 M HN -0.060 nan 8.290 nan 0.000 0.479 404 T N -0.781 113.881 114.554 0.180 0.000 2.802 404 T HA 0.315 4.664 4.350 -0.002 0.000 0.305 404 T C -2.605 172.251 174.700 0.259 0.000 1.053 404 T CA -1.365 60.846 62.100 0.186 0.000 1.058 404 T CB -0.168 68.828 68.868 0.213 0.000 0.988 404 T HN 0.276 nan 8.240 nan 0.000 0.539 405 P HA 0.391 nan 4.420 nan 0.000 0.272 405 P C -0.727 176.740 177.300 0.278 0.000 1.223 405 P CA -0.435 62.850 63.100 0.308 0.000 0.784 405 P CB 0.262 32.077 31.700 0.192 0.000 0.923 406 A N 2.846 125.827 122.820 0.269 0.000 2.354 406 A HA 0.347 4.666 4.320 -0.002 0.000 0.269 406 A C -0.080 177.469 177.584 -0.059 0.000 1.109 406 A CA -0.152 51.827 52.037 -0.096 0.000 0.800 406 A CB 0.022 18.875 19.000 -0.245 0.000 1.045 406 A HN 0.431 nan 8.150 nan 0.000 0.489 407 K N 1.158 121.436 120.400 -0.203 0.000 2.244 407 K HA 0.557 4.876 4.320 -0.002 0.000 0.260 407 K C -1.793 174.619 176.600 -0.313 0.000 0.951 407 K CA -0.141 56.092 56.287 -0.090 0.000 0.826 407 K CB 1.636 34.167 32.500 0.051 0.000 1.108 407 K HN 0.675 nan 8.250 nan 0.000 0.433 408 Y N 0.146 120.477 120.300 0.052 0.000 2.536 408 Y HA 0.248 4.797 4.550 -0.003 0.000 0.347 408 Y C -0.333 175.586 175.900 0.031 0.000 1.000 408 Y CA -1.128 56.993 58.100 0.034 0.000 1.051 408 Y CB 1.663 40.138 38.460 0.025 0.000 1.259 408 Y HN 0.447 nan 8.280 nan 0.000 0.468 409 D N 1.394 121.906 120.400 0.187 0.000 2.454 409 D HA 0.276 4.915 4.640 -0.002 0.000 0.225 409 D C -0.817 175.547 176.300 0.106 0.000 1.081 409 D CA -0.127 53.941 54.000 0.113 0.000 0.864 409 D CB 1.309 42.152 40.800 0.072 0.000 1.040 409 D HN 0.361 nan 8.370 nan 0.000 0.517 410 S N 1.010 116.764 115.700 0.090 0.000 2.562 410 S HA 0.514 4.982 4.470 -0.002 0.000 0.275 410 S C 0.251 174.876 174.600 0.041 0.000 1.281 410 S CA -0.326 57.908 58.200 0.056 0.000 1.045 410 S CB 1.207 64.430 63.200 0.037 0.000 0.962 410 S HN 0.260 nan 8.310 nan 0.000 0.503 411 T N 2.630 117.203 114.554 0.032 0.000 2.861 411 T HA 0.542 4.891 4.350 -0.002 0.000 0.287 411 T C -0.663 174.052 174.700 0.024 0.000 1.003 411 T CA -0.562 61.555 62.100 0.028 0.000 0.977 411 T CB 1.658 70.543 68.868 0.028 0.000 0.996 411 T HN 0.462 nan 8.240 nan 0.000 0.448 412 T N 3.649 118.218 114.554 0.024 0.000 2.840 412 T HA 0.526 4.875 4.350 -0.002 0.000 0.287 412 T C -0.569 174.147 174.700 0.026 0.000 0.991 412 T CA -0.555 61.560 62.100 0.025 0.000 0.964 412 T CB 0.516 69.399 68.868 0.024 0.000 0.954 412 T HN 0.338 nan 8.240 nan 0.000 0.438 413 L N 3.151 124.393 121.223 0.031 0.000 2.296 413 L HA 0.514 4.853 4.340 -0.002 0.000 0.286 413 L C 0.203 177.096 176.870 0.039 0.000 1.023 413 L CA -0.689 54.171 54.840 0.033 0.000 0.812 413 L CB 1.563 43.643 42.059 0.035 0.000 1.223 413 L HN 0.557 nan 8.230 nan 0.000 0.421 414 T N 2.919 117.493 114.554 0.033 0.000 2.756 414 T HA 0.450 4.798 4.350 -0.002 0.000 0.290 414 T C -0.105 174.617 174.700 0.036 0.000 0.985 414 T CA -0.352 61.768 62.100 0.033 0.000 0.955 414 T CB 1.540 70.414 68.868 0.011 0.000 0.930 414 T HN 0.146 nan 8.240 nan 0.000 0.451 415 V N 2.762 122.709 119.914 0.054 0.000 2.483 415 V HA 0.761 4.880 4.120 -0.002 0.000 0.295 415 V C 0.746 176.859 176.094 0.032 0.000 1.035 415 V CA -0.797 61.541 62.300 0.063 0.000 0.896 415 V CB 1.913 33.809 31.823 0.122 0.000 0.986 415 V HN 0.984 nan 8.190 nan 0.000 0.447 416 G N 2.515 111.315 108.800 0.001 0.000 2.372 416 G HA2 0.648 4.606 3.960 -0.002 0.000 0.323 416 G HA3 0.648 4.606 3.960 -0.002 0.000 0.323 416 G C -0.485 174.334 174.900 -0.135 0.000 1.152 416 G CA -0.275 44.799 45.100 -0.043 0.000 0.906 416 G HN 1.135 nan 8.290 nan 0.000 0.460 417 A N 2.368 125.065 122.820 -0.205 0.000 2.702 417 A HA 0.767 5.085 4.320 -0.002 0.000 0.305 417 A C 0.962 178.445 177.584 -0.169 0.000 1.213 417 A CA 0.495 52.256 52.037 -0.460 0.000 0.745 417 A CB 0.162 18.551 19.000 -1.018 0.000 1.161 417 A HN 2.448 nan 8.150 nan 0.000 0.445 418 G N 2.802 111.533 108.800 -0.117 0.000 2.629 418 G HA2 -0.388 3.570 3.960 -0.002 0.000 0.313 418 G HA3 -0.388 3.570 3.960 -0.002 0.000 0.313 418 G C 0.439 175.322 174.900 -0.028 0.000 1.217 418 G CA 1.038 46.119 45.100 -0.033 0.000 0.994 418 G HN 0.997 nan 8.290 nan 0.000 0.549 419 D N 0.900 121.281 120.400 -0.032 0.000 2.349 419 D HA 0.313 4.951 4.640 -0.002 0.000 0.224 419 D C 0.739 176.845 176.300 -0.323 0.000 1.029 419 D CA 0.411 54.297 54.000 -0.190 0.000 0.879 419 D CB -0.127 40.503 40.800 -0.283 0.000 0.906 419 D HN 0.274 nan 8.370 nan 0.000 0.528 420 F N 0.503 120.372 119.950 -0.133 0.000 2.440 420 F HA 0.467 4.993 4.527 -0.002 0.000 0.328 420 F C 0.894 176.627 175.800 -0.112 0.000 1.070 420 F CA -1.186 56.729 58.000 -0.142 0.000 1.011 420 F CB 1.386 40.248 39.000 -0.230 0.000 1.226 420 F HN -0.392 nan 8.300 nan 0.000 0.491 421 R N 1.961 122.554 120.500 0.156 0.000 2.561 421 R HA 0.742 5.081 4.340 -0.002 0.000 0.297 421 R C -2.015 174.373 176.300 0.146 0.000 0.969 421 R CA -0.651 55.510 56.100 0.103 0.000 0.879 421 R CB 1.139 31.474 30.300 0.059 0.000 1.178 421 R HN 0.623 nan 8.270 nan 0.000 0.445 422 L N 2.585 123.873 121.223 0.108 0.000 2.323 422 L HA 0.618 4.957 4.340 -0.002 0.000 0.265 422 L C -0.754 176.180 176.870 0.106 0.000 1.012 422 L CA -0.817 54.092 54.840 0.116 0.000 0.820 422 L CB 1.720 43.853 42.059 0.123 0.000 1.334 422 L HN 0.459 nan 8.230 nan 0.000 0.427 423 K N 0.824 121.285 120.400 0.102 0.000 2.371 423 K HA 0.903 5.222 4.320 -0.002 0.000 0.251 423 K C -1.568 175.072 176.600 0.066 0.000 0.934 423 K CA -0.358 55.980 56.287 0.084 0.000 0.798 423 K CB 2.190 34.746 32.500 0.093 0.000 1.204 423 K HN 0.672 nan 8.250 nan 0.000 0.427 424 A N 3.955 126.807 122.820 0.053 0.000 2.353 424 A HA 0.689 5.007 4.320 -0.002 0.000 0.299 424 A C -1.095 176.509 177.584 0.034 0.000 1.089 424 A CA -0.825 51.237 52.037 0.041 0.000 0.736 424 A CB 0.947 19.969 19.000 0.037 0.000 1.195 424 A HN 0.552 nan 8.150 nan 0.000 0.447 425 R N 1.378 121.894 120.500 0.028 0.000 2.445 425 R HA 0.676 5.014 4.340 -0.002 0.000 0.308 425 R C -0.065 176.244 176.300 0.015 0.000 0.961 425 R CA -0.221 55.891 56.100 0.020 0.000 0.862 425 R CB 2.251 32.560 30.300 0.016 0.000 1.144 425 R HN 0.914 nan 8.270 nan 0.000 0.447 426 G N 1.172 109.981 108.800 0.015 0.000 2.658 426 G HA2 0.694 4.652 3.960 -0.002 0.000 0.292 426 G HA3 0.694 4.652 3.960 -0.002 0.000 0.292 426 G C -1.292 173.619 174.900 0.018 0.000 1.320 426 G CA -0.540 44.570 45.100 0.016 0.000 0.933 426 G HN 0.411 nan 8.290 nan 0.000 0.476 427 R N -0.178 120.338 120.500 0.026 0.000 2.561 427 R HA 0.540 4.879 4.340 -0.002 0.000 0.266 427 R C -2.148 174.208 176.300 0.093 0.000 1.091 427 R CA -0.707 55.423 56.100 0.049 0.000 0.927 427 R CB 2.020 32.311 30.300 -0.015 0.000 1.240 427 R HN 0.567 nan 8.270 nan 0.000 0.449 428 I N 4.828 125.485 120.570 0.145 0.000 2.499 428 I HA 0.300 4.469 4.170 -0.002 0.000 0.288 428 I C -1.180 175.043 176.117 0.177 0.000 1.048 428 I CA -1.239 60.141 61.300 0.134 0.000 1.062 428 I CB 1.658 39.703 38.000 0.075 0.000 1.238 428 I HN 0.667 nan 8.210 nan 0.000 0.426 429 L N 8.123 129.426 121.223 0.133 0.000 2.477 429 L HA 0.246 4.585 4.340 -0.002 0.000 0.272 429 L C 1.084 177.899 176.870 -0.092 0.000 1.157 429 L CA 0.791 55.587 54.840 -0.074 0.000 0.889 429 L CB 0.351 42.348 42.059 -0.103 0.000 1.158 429 L HN 0.732 nan 8.230 nan 0.000 0.473 430 R N 4.297 124.712 120.500 -0.141 0.000 2.175 430 R HA 0.121 4.460 4.340 -0.002 0.000 0.202 430 R C -0.783 175.537 176.300 0.034 0.000 1.018 430 R CA 0.334 56.413 56.100 -0.035 0.000 1.029 430 R CB 0.346 30.640 30.300 -0.009 0.000 0.959 430 R HN 0.561 nan 8.270 nan 0.000 0.480 431 F N 1.726 121.525 119.950 -0.252 0.000 2.722 431 F HA 0.170 4.696 4.527 -0.002 0.000 0.336 431 F C -0.373 175.253 175.800 -0.291 0.000 1.216 431 F CA -1.548 56.313 58.000 -0.231 0.000 1.065 431 F CB 1.257 40.126 39.000 -0.219 0.000 1.325 431 F HN -0.003 nan 8.300 nan 0.000 0.524 432 D N 3.074 122.993 120.400 -0.802 0.000 2.218 432 D HA 0.134 4.772 4.640 -0.002 0.000 0.204 432 D C 1.619 177.419 176.300 -0.832 0.000 0.976 432 D CA 1.316 54.893 54.000 -0.705 0.000 0.853 432 D CB -0.564 39.988 40.800 -0.414 0.000 0.939 432 D HN 0.966 nan 8.370 nan 0.000 0.481 433 G N 1.294 109.254 108.800 -1.400 0.000 2.627 433 G HA2 -0.405 3.554 3.960 -0.002 0.000 0.312 433 G HA3 -0.405 3.554 3.960 -0.002 0.000 0.312 433 G C 1.083 175.871 174.900 -0.187 0.000 1.299 433 G CA 1.282 45.966 45.100 -0.693 0.000 0.989 433 G HN 0.493 nan 8.290 nan 0.000 0.547 434 W N 0.903 122.126 121.300 -0.128 0.000 2.341 434 W HA -0.137 4.522 4.660 -0.003 0.000 0.283 434 W C 2.155 178.574 176.519 -0.167 0.000 1.215 434 W CA 3.179 60.438 57.345 -0.144 0.000 1.211 434 W CB -1.898 27.498 29.460 -0.108 0.000 1.131 434 W HN 0.945 nan 8.180 nan 0.000 0.552 435 T N -0.597 113.332 114.554 -1.043 0.000 3.051 435 T HA -0.150 4.199 4.350 -0.002 0.000 0.269 435 T C 1.612 176.050 174.700 -0.438 0.000 1.127 435 T CA 1.516 63.053 62.100 -0.939 0.000 1.107 435 T CB -0.356 67.940 68.868 -0.954 0.000 0.898 435 T HN 0.032 nan 8.240 nan 0.000 0.517 436 K N 1.890 122.071 120.400 -0.364 0.000 2.147 436 K HA -0.033 4.286 4.320 -0.002 0.000 0.205 436 K C 2.082 178.557 176.600 -0.209 0.000 1.049 436 K CA 1.486 57.612 56.287 -0.269 0.000 0.936 436 K CB -0.780 31.502 32.500 -0.363 0.000 0.722 436 K HN 0.526 nan 8.250 nan 0.000 0.446 437 V N -1.685 118.069 119.914 -0.267 0.000 3.461 437 V HA 0.193 4.312 4.120 -0.002 0.000 0.267 437 V C 0.647 176.781 176.094 0.068 0.000 1.186 437 V CA -0.039 62.229 62.300 -0.053 0.000 1.154 437 V CB -0.420 31.341 31.823 -0.102 0.000 0.802 437 V HN 0.002 nan 8.190 nan 0.000 0.474 438 M N 0.929 120.518 119.600 -0.018 0.000 2.342 438 M HA 0.556 5.034 4.480 -0.002 0.000 0.332 438 M C -2.269 174.032 176.300 0.002 0.000 1.166 438 M CA -2.675 52.632 55.300 0.011 0.000 1.086 438 M CB 0.068 32.639 32.600 -0.049 0.000 1.541 438 M HN -0.004 nan 8.290 nan 0.000 0.462 439 P HA 0.069 nan 4.420 nan 0.000 0.269 439 P C -0.811 176.483 177.300 -0.011 0.000 1.205 439 P CA -0.038 63.071 63.100 0.016 0.000 0.780 439 P CB 0.309 32.020 31.700 0.020 0.000 0.858 440 A N 2.634 125.451 122.820 -0.005 0.000 2.511 440 A HA 0.172 4.490 4.320 -0.002 0.000 0.242 440 A C 0.441 178.014 177.584 -0.018 0.000 1.069 440 A CA -0.164 51.864 52.037 -0.016 0.000 0.763 440 A CB -0.676 18.321 19.000 -0.005 0.000 1.001 440 A HN 0.498 nan 8.150 nan 0.000 0.498 449 I N 4.017 124.598 120.570 0.017 0.000 2.306 449 I HA 0.257 4.426 4.170 -0.002 0.000 0.288 449 I C -0.087 176.040 176.117 0.017 0.000 1.036 449 I CA -0.466 60.846 61.300 0.020 0.000 1.221 449 I CB 1.206 39.217 38.000 0.019 0.000 1.385 449 I HN 0.455 nan 8.210 nan 0.000 0.472 450 L N 8.689 129.923 121.223 0.019 0.000 2.410 450 L HA 0.307 4.646 4.340 -0.002 0.000 0.273 450 L C -1.592 175.288 176.870 0.016 0.000 1.152 450 L CA -1.561 53.289 54.840 0.017 0.000 0.855 450 L CB 0.163 42.234 42.059 0.020 0.000 1.129 450 L HN 0.396 nan 8.230 nan 0.000 0.463 451 P HA 0.094 nan 4.420 nan 0.000 0.272 451 P C -0.832 176.476 177.300 0.013 0.000 1.230 451 P CA -0.570 62.536 63.100 0.011 0.000 0.788 451 P CB 0.792 32.496 31.700 0.007 0.000 0.949 452 A N 1.725 124.553 122.820 0.012 0.000 2.444 452 A HA 0.468 4.787 4.320 -0.002 0.000 0.273 452 A C 0.341 177.933 177.584 0.013 0.000 1.136 452 A CA -0.189 51.856 52.037 0.013 0.000 0.799 452 A CB -0.663 18.344 19.000 0.011 0.000 1.081 452 A HN 0.473 nan 8.150 nan 0.000 0.509 453 V N 1.062 120.985 119.914 0.015 0.000 2.888 453 V HA 0.588 4.707 4.120 -0.002 0.000 0.309 453 V C -0.689 175.414 176.094 0.016 0.000 1.114 453 V CA -1.157 61.153 62.300 0.016 0.000 0.940 453 V CB 1.595 33.429 31.823 0.019 0.000 1.021 453 V HN 0.860 nan 8.190 nan 0.000 0.426 454 N N 2.201 120.910 118.700 0.015 0.000 2.466 454 N HA 0.467 5.205 4.740 -0.002 0.000 0.294 454 N C -0.826 174.693 175.510 0.015 0.000 1.129 454 N CA -1.119 51.940 53.050 0.014 0.000 0.931 454 N CB 1.755 40.249 38.487 0.011 0.000 1.193 454 N HN 0.902 nan 8.380 nan 0.000 0.500 455 K N 0.034 120.442 120.400 0.013 0.000 2.436 455 K HA 0.217 4.535 4.320 -0.002 0.000 0.275 455 K C 0.803 177.411 176.600 0.012 0.000 0.999 455 K CA 0.147 56.442 56.287 0.013 0.000 0.980 455 K CB 0.468 32.973 32.500 0.009 0.000 0.919 455 K HN 0.733 nan 8.250 nan 0.000 0.484 456 G N 1.605 110.414 108.800 0.014 0.000 2.258 456 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.233 456 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.233 456 G C -0.438 174.473 174.900 0.019 0.000 1.006 456 G CA 0.108 45.216 45.100 0.014 0.000 0.620 456 G HN 0.764 nan 8.290 nan 0.000 0.511 457 D N 1.653 122.066 120.400 0.021 0.000 2.443 457 D HA 0.499 5.138 4.640 -0.002 0.000 0.239 457 D C 0.832 177.153 176.300 0.035 0.000 1.136 457 D CA 1.018 55.032 54.000 0.024 0.000 0.879 457 D CB 1.202 42.015 40.800 0.022 0.000 1.195 457 D HN 0.761 nan 8.370 nan 0.000 0.443 458 A N 2.908 125.749 122.820 0.035 0.000 2.331 458 A HA 0.512 4.830 4.320 -0.002 0.000 0.283 458 A C -0.082 177.533 177.584 0.051 0.000 1.142 458 A CA -0.479 51.587 52.037 0.049 0.000 0.812 458 A CB 0.331 19.355 19.000 0.040 0.000 1.074 458 A HN 0.532 nan 8.150 nan 0.000 0.497 459 L N 1.564 122.835 121.223 0.081 0.000 2.334 459 L HA 0.506 4.845 4.340 -0.002 0.000 0.273 459 L C 0.031 176.914 176.870 0.021 0.000 1.013 459 L CA -0.571 54.298 54.840 0.049 0.000 0.816 459 L CB 2.213 44.313 42.059 0.068 0.000 1.278 459 L HN 0.639 nan 8.230 nan 0.000 0.431 460 T N 2.942 117.469 114.554 -0.046 0.000 2.767 460 T HA 0.371 4.719 4.350 -0.002 0.000 0.284 460 T C -0.333 174.253 174.700 -0.189 0.000 0.973 460 T CA -0.412 61.644 62.100 -0.074 0.000 0.996 460 T CB 1.352 70.192 68.868 -0.046 0.000 0.927 460 T HN 0.210 nan 8.240 nan 0.000 0.456 461 L N 5.121 126.185 121.223 -0.266 0.000 2.410 461 L HA 0.279 4.617 4.340 -0.002 0.000 0.273 461 L C 0.714 177.466 176.870 -0.196 0.000 1.152 461 L CA 0.581 55.187 54.840 -0.390 0.000 0.855 461 L CB 0.624 42.435 42.059 -0.413 0.000 1.129 461 L HN 0.555 nan 8.230 nan 0.000 0.463 462 V N 2.375 122.183 119.914 -0.177 0.000 3.013 462 V HA 0.368 4.486 4.120 -0.002 0.000 0.238 462 V C 0.074 176.119 176.094 -0.082 0.000 1.161 462 V CA 0.384 62.623 62.300 -0.103 0.000 1.170 462 V CB 0.206 31.979 31.823 -0.082 0.000 0.917 462 V HN 0.832 nan 8.190 nan 0.000 0.478 463 E N -0.854 119.290 120.200 -0.094 0.000 2.388 463 E HA 0.558 4.907 4.350 -0.002 0.000 0.280 463 E C -1.873 174.692 176.600 -0.059 0.000 1.019 463 E CA -0.372 55.992 56.400 -0.060 0.000 0.806 463 E CB 1.573 31.251 29.700 -0.036 0.000 1.246 463 E HN 0.141 nan 8.360 nan 0.000 0.443 464 L N 2.176 123.381 121.223 -0.030 0.000 2.346 464 L HA 0.678 5.017 4.340 -0.002 0.000 0.276 464 L C -0.691 176.192 176.870 0.021 0.000 1.006 464 L CA -0.644 54.189 54.840 -0.011 0.000 0.817 464 L CB 2.374 44.425 42.059 -0.013 0.000 1.272 464 L HN 0.555 nan 8.230 nan 0.000 0.421 465 T N 2.996 117.578 114.554 0.047 0.000 2.934 465 T HA 0.381 4.730 4.350 -0.002 0.000 0.328 465 T C -2.610 172.171 174.700 0.135 0.000 1.068 465 T CA -1.222 60.923 62.100 0.075 0.000 1.018 465 T CB 1.535 70.437 68.868 0.057 0.000 1.009 465 T HN 0.192 nan 8.240 nan 0.000 0.471 466 P HA 0.613 nan 4.420 nan 0.000 0.284 466 P C -1.282 176.233 177.300 0.357 0.000 1.253 466 P CA -0.484 62.814 63.100 0.329 0.000 0.800 466 P CB 0.871 32.756 31.700 0.308 0.000 0.961 467 A N 2.330 125.356 122.820 0.344 0.000 2.398 467 A HA 0.428 4.747 4.320 -0.002 0.000 0.301 467 A C -0.795 176.491 177.584 -0.496 0.000 1.041 467 A CA -0.620 51.405 52.037 -0.020 0.000 0.711 467 A CB 1.095 20.110 19.000 0.026 0.000 1.240 467 A HN 0.491 nan 8.150 nan 0.000 0.420 468 Q N 1.397 120.507 119.800 -1.150 0.000 2.267 468 Q HA 0.480 4.818 4.340 -0.002 0.000 0.255 468 Q C -0.986 174.366 176.000 -1.079 0.000 0.923 468 Q CA -0.012 54.780 55.803 -1.684 0.000 0.925 468 Q CB 0.474 28.337 28.738 -1.458 0.000 1.195 468 Q HN 0.868 nan 8.270 nan 0.000 0.417 469 H N 1.821 120.201 119.070 -1.150 0.000 2.855 469 H HA 0.586 5.141 4.556 -0.002 0.000 0.363 469 H C -1.335 173.507 175.328 -0.810 0.000 1.185 469 H CA -0.494 54.863 56.048 -1.150 0.000 1.174 469 H CB 1.298 30.085 29.762 -1.624 0.000 1.857 469 H HN 0.544 nan 8.280 nan 0.000 0.565 470 F N -1.816 118.037 119.950 -0.161 0.000 2.574 470 F HA 0.431 4.957 4.527 -0.002 0.000 0.313 470 F C -0.214 175.790 175.800 0.340 0.000 1.130 470 F CA -1.426 56.637 58.000 0.105 0.000 0.936 470 F CB 0.290 39.308 39.000 0.030 0.000 1.219 470 F HN 0.490 nan 8.300 nan 0.000 0.445 471 T N 0.639 115.576 114.554 0.638 0.000 2.934 471 T HA 0.198 4.547 4.350 -0.002 0.000 0.306 471 T C -0.210 174.817 174.700 0.545 0.000 1.042 471 T CA -0.713 61.696 62.100 0.515 0.000 1.145 471 T CB 0.424 69.572 68.868 0.468 0.000 0.982 471 T HN 0.565 nan 8.240 nan 0.000 0.544 472 K N 4.115 124.679 120.400 0.274 0.000 2.172 472 K HA 0.395 4.713 4.320 -0.002 0.000 0.276 472 K C -2.052 174.287 176.600 -0.435 0.000 1.013 472 K CA -2.318 54.021 56.287 0.086 0.000 0.913 472 K CB 1.131 33.658 32.500 0.044 0.000 1.055 472 K HN 0.558 nan 8.250 nan 0.000 0.461 473 P HA 0.196 nan 4.420 nan 0.000 0.272 473 P C -2.508 174.400 177.300 -0.652 0.000 1.240 473 P CA -1.264 61.028 63.100 -1.347 0.000 0.791 473 P CB -0.524 30.795 31.700 -0.635 0.000 0.978 474 P HA 0.034 nan 4.420 nan 0.000 0.264 474 P C -0.118 177.012 177.300 -0.282 0.000 1.183 474 P CA 0.503 63.404 63.100 -0.330 0.000 0.763 474 P CB 0.010 31.547 31.700 -0.272 0.000 0.807 475 A N 4.281 126.956 122.820 -0.241 0.000 2.425 475 A HA 0.156 4.475 4.320 -0.002 0.000 0.242 475 A C 0.475 177.897 177.584 -0.271 0.000 1.077 475 A CA -0.083 51.832 52.037 -0.204 0.000 0.781 475 A CB 0.076 18.987 19.000 -0.149 0.000 1.020 475 A HN 0.490 nan 8.150 nan 0.000 0.494 476 R N -0.034 120.334 120.500 -0.219 0.000 2.490 476 R HA 0.314 4.653 4.340 -0.002 0.000 0.278 476 R C -0.969 175.248 176.300 -0.137 0.000 1.069 476 R CA -0.303 55.657 56.100 -0.233 0.000 1.080 476 R CB 0.359 30.515 30.300 -0.239 0.000 1.030 476 R HN 0.596 nan 8.270 nan 0.000 0.491 477 F N 0.518 120.484 119.950 0.027 0.000 2.553 477 F HA -0.010 4.516 4.527 -0.002 0.000 0.356 477 F C 0.984 176.897 175.800 0.189 0.000 1.142 477 F CA 0.768 58.836 58.000 0.113 0.000 1.322 477 F CB 0.579 39.662 39.000 0.138 0.000 1.126 477 F HN 0.410 nan 8.300 nan 0.000 0.599 478 S N 1.570 117.498 115.700 0.380 0.000 2.786 478 S HA 0.265 4.734 4.470 -0.002 0.000 0.307 478 S C 1.020 175.746 174.600 0.211 0.000 1.121 478 S CA -0.912 57.400 58.200 0.187 0.000 0.975 478 S CB 1.346 64.604 63.200 0.096 0.000 1.220 478 S HN 0.580 nan 8.310 nan 0.000 0.550 479 E N 0.965 121.198 120.200 0.056 0.000 2.058 479 E HA -0.180 4.169 4.350 -0.002 0.000 0.194 479 E C 2.040 178.697 176.600 0.095 0.000 0.997 479 E CA 1.417 57.856 56.400 0.065 0.000 0.801 479 E CB -0.445 29.257 29.700 0.004 0.000 0.746 479 E HN 0.586 nan 8.360 nan 0.000 0.450 480 A N 2.044 124.899 122.820 0.058 0.000 1.826 480 A HA -0.153 4.165 4.320 -0.002 0.000 0.214 480 A C 2.464 180.067 177.584 0.032 0.000 1.212 480 A CA 2.115 54.164 52.037 0.021 0.000 0.605 480 A CB -0.929 18.075 19.000 0.006 0.000 0.861 480 A HN 0.327 nan 8.150 nan 0.000 0.447 481 S N -0.278 115.477 115.700 0.092 0.000 2.441 481 S HA -0.213 4.255 4.470 -0.002 0.000 0.242 481 S C 1.725 176.416 174.600 0.152 0.000 1.018 481 S CA 1.733 60.021 58.200 0.146 0.000 0.988 481 S CB -0.605 62.725 63.200 0.217 0.000 0.778 481 S HN 0.456 nan 8.310 nan 0.000 0.498 482 L N 1.416 122.684 121.223 0.074 0.000 2.095 482 L HA 0.195 4.533 4.340 -0.002 0.000 0.204 482 L C 2.501 179.228 176.870 -0.239 0.000 1.080 482 L CA 1.246 55.928 54.840 -0.263 0.000 0.759 482 L CB -0.795 41.114 42.059 -0.250 0.000 0.914 482 L HN 0.215 nan 8.230 nan 0.000 0.439 483 V N 0.198 120.017 119.914 -0.158 0.000 2.343 483 V HA -0.303 3.816 4.120 -0.002 0.000 0.247 483 V C 2.685 178.583 176.094 -0.328 0.000 1.051 483 V CA 2.039 64.170 62.300 -0.281 0.000 1.036 483 V CB -0.751 30.873 31.823 -0.331 0.000 0.654 483 V HN 0.503 nan 8.190 nan 0.000 0.451 484 K N 0.007 120.286 120.400 -0.202 0.000 2.032 484 K HA -0.277 4.041 4.320 -0.002 0.000 0.209 484 K C 2.213 178.746 176.600 -0.111 0.000 1.048 484 K CA 2.066 58.266 56.287 -0.144 0.000 0.927 484 K CB -0.078 32.388 32.500 -0.058 0.000 0.712 484 K HN 0.430 nan 8.250 nan 0.000 0.441 485 E N 0.978 121.118 120.200 -0.099 0.000 2.077 485 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 485 E C 1.980 178.489 176.600 -0.152 0.000 0.989 485 E CA 1.131 57.471 56.400 -0.099 0.000 0.800 485 E CB -0.192 29.430 29.700 -0.129 0.000 0.746 485 E HN 0.327 nan 8.360 nan 0.000 0.452 486 L N 0.354 121.470 121.223 -0.177 0.000 2.093 486 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 486 L C 2.671 179.544 176.870 0.005 0.000 1.085 486 L CA 1.527 56.313 54.840 -0.090 0.000 0.755 486 L CB -0.403 41.639 42.059 -0.029 0.000 0.904 486 L HN 0.277 nan 8.230 nan 0.000 0.435 487 E N 0.612 120.780 120.200 -0.053 0.000 2.047 487 E HA -0.290 4.059 4.350 -0.002 0.000 0.191 487 E C 2.209 178.817 176.600 0.014 0.000 0.987 487 E CA 1.317 57.728 56.400 0.020 0.000 0.799 487 E CB 0.084 29.711 29.700 -0.121 0.000 0.752 487 E HN 0.292 nan 8.360 nan 0.000 0.449 488 K N 0.513 120.894 120.400 -0.030 0.000 2.063 488 K HA -0.165 4.154 4.320 -0.002 0.000 0.208 488 K C 1.939 178.526 176.600 -0.022 0.000 1.048 488 K CA 1.437 57.710 56.287 -0.023 0.000 0.928 488 K CB -0.006 32.474 32.500 -0.033 0.000 0.713 488 K HN -0.005 nan 8.250 nan 0.000 0.442 489 R N -0.791 119.683 120.500 -0.044 0.000 2.313 489 R HA 0.053 4.392 4.340 -0.002 0.000 0.199 489 R C 0.756 177.058 176.300 0.004 0.000 0.958 489 R CA 0.506 56.578 56.100 -0.046 0.000 1.047 489 R CB 0.285 30.503 30.300 -0.135 0.000 0.955 489 R HN 0.508 nan 8.270 nan 0.000 0.481 490 G N 1.278 110.093 108.800 0.026 0.000 2.198 490 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.260 490 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.260 490 G C 0.658 175.590 174.900 0.053 0.000 1.025 490 G CA 0.113 45.241 45.100 0.046 0.000 0.769 490 G HN 0.218 nan 8.290 nan 0.000 0.507 491 I N 0.472 121.077 120.570 0.059 0.000 2.385 491 I HA 0.143 4.311 4.170 -0.002 0.000 0.244 491 I C 2.524 178.675 176.117 0.057 0.000 1.089 491 I CA 1.514 62.851 61.300 0.061 0.000 1.410 491 I CB -1.630 36.402 38.000 0.053 0.000 1.117 491 I HN 0.245 nan 8.210 nan 0.000 0.429 492 G N 0.309 109.193 108.800 0.140 0.000 2.467 492 G HA2 0.203 4.162 3.960 -0.002 0.000 0.243 492 G HA3 0.203 4.162 3.960 -0.002 0.000 0.243 492 G C -0.429 174.325 174.900 -0.244 0.000 1.521 492 G CA 0.207 45.359 45.100 0.087 0.000 1.055 492 G HN 0.266 nan 8.290 nan 0.000 0.553 493 R N -1.836 118.080 120.500 -0.974 0.000 4.287 493 R HA 0.246 4.585 4.340 -0.002 0.000 0.240 493 R C -2.237 173.318 176.300 -1.242 0.000 1.008 493 R CA -0.813 54.817 56.100 -0.784 0.000 1.248 493 R CB 0.955 31.033 30.300 -0.369 0.000 1.227 493 R HN 0.180 nan 8.270 nan 0.000 0.590 494 P HA -0.292 nan 4.420 nan 0.000 0.225 494 P C 0.459 177.579 177.300 -0.302 0.000 1.154 494 P CA 2.335 65.231 63.100 -0.339 0.000 0.933 494 P CB 0.167 31.787 31.700 -0.133 0.000 0.790 495 S N -3.220 112.312 115.700 -0.280 0.000 2.671 495 S HA 0.083 4.552 4.470 -0.002 0.000 0.220 495 S C 1.191 175.693 174.600 -0.163 0.000 0.951 495 S CA 0.839 58.933 58.200 -0.177 0.000 0.932 495 S CB -1.105 62.025 63.200 -0.117 0.000 0.777 495 S HN 0.322 nan 8.310 nan 0.000 0.508 496 T N -3.659 110.740 114.554 -0.259 0.000 2.966 496 T HA 0.238 4.587 4.350 -0.002 0.000 0.254 496 T C 1.164 175.818 174.700 -0.076 0.000 0.961 496 T CA -0.225 61.777 62.100 -0.163 0.000 0.915 496 T CB -0.564 68.197 68.868 -0.179 0.000 1.186 496 T HN 0.164 nan 8.240 nan 0.000 0.505 497 Y N 3.068 123.351 120.300 -0.028 0.000 2.040 497 Y HA 0.035 4.583 4.550 -0.002 0.000 0.275 497 Y C 3.147 179.041 175.900 -0.010 0.000 1.171 497 Y CA 1.120 59.205 58.100 -0.026 0.000 1.123 497 Y CB -1.404 37.036 38.460 -0.033 0.000 0.963 497 Y HN 0.402 nan 8.280 nan 0.000 0.493 498 A N 0.072 122.991 122.820 0.166 0.000 1.883 498 A HA -0.246 4.072 4.320 -0.002 0.000 0.217 498 A C 2.517 180.147 177.584 0.077 0.000 1.186 498 A CA 2.766 54.861 52.037 0.098 0.000 0.624 498 A CB -1.310 17.726 19.000 0.061 0.000 0.822 498 A HN 0.554 nan 8.150 nan 0.000 0.444 499 S N 0.213 115.945 115.700 0.053 0.000 2.368 499 S HA -0.154 4.315 4.470 -0.002 0.000 0.225 499 S C 1.880 176.514 174.600 0.056 0.000 1.030 499 S CA 1.517 59.744 58.200 0.044 0.000 0.999 499 S CB -0.852 62.361 63.200 0.022 0.000 0.844 499 S HN 0.482 nan 8.310 nan 0.000 0.459 500 I N 1.491 122.095 120.570 0.057 0.000 2.179 500 I HA -0.145 4.024 4.170 -0.002 0.000 0.242 500 I C 2.277 178.437 176.117 0.072 0.000 1.088 500 I CA 1.069 62.403 61.300 0.057 0.000 1.357 500 I CB -0.444 37.588 38.000 0.053 0.000 1.051 500 I HN 0.269 nan 8.210 nan 0.000 0.409 501 I N 0.836 121.465 120.570 0.098 0.000 2.286 501 I HA -0.241 3.928 4.170 -0.002 0.000 0.248 501 I C 2.810 179.030 176.117 0.172 0.000 1.115 501 I CA 1.934 63.324 61.300 0.151 0.000 1.392 501 I CB -1.352 36.754 38.000 0.177 0.000 1.065 501 I HN 0.355 nan 8.210 nan 0.000 0.418 502 S N -0.499 115.272 115.700 0.120 0.000 2.377 502 S HA -0.091 4.377 4.470 -0.002 0.000 0.223 502 S C 1.998 176.655 174.600 0.096 0.000 1.030 502 S CA 1.229 59.491 58.200 0.103 0.000 0.970 502 S CB -0.817 62.426 63.200 0.071 0.000 0.830 502 S HN 0.343 nan 8.310 nan 0.000 0.473 503 T N 3.882 118.488 114.554 0.086 0.000 2.788 503 T HA 0.028 4.376 4.350 -0.002 0.000 0.268 503 T C 1.709 176.472 174.700 0.104 0.000 1.044 503 T CA 1.603 63.752 62.100 0.082 0.000 1.139 503 T CB -0.706 68.207 68.868 0.076 0.000 0.867 503 T HN 0.739 nan 8.240 nan 0.000 0.454 504 I N -0.989 119.656 120.570 0.124 0.000 3.444 504 I HA 0.085 4.254 4.170 -0.002 0.000 0.287 504 I C 1.993 178.217 176.117 0.179 0.000 1.302 504 I CA 0.872 62.273 61.300 0.168 0.000 1.368 504 I CB -0.347 37.716 38.000 0.104 0.000 1.048 504 I HN 0.184 nan 8.210 nan 0.000 0.487 505 Q N 1.570 121.465 119.800 0.158 0.000 2.287 505 Q HA -0.043 4.295 4.340 -0.002 0.000 0.201 505 Q C 1.059 177.103 176.000 0.073 0.000 0.946 505 Q CA 1.090 56.989 55.803 0.160 0.000 0.868 505 Q CB 0.263 29.109 28.738 0.180 0.000 0.967 505 Q HN 0.670 nan 8.270 nan 0.000 0.516 506 D N -0.037 120.387 120.400 0.040 0.000 2.323 506 D HA -0.043 4.596 4.640 -0.002 0.000 0.239 506 D C 0.471 176.739 176.300 -0.054 0.000 1.129 506 D CA 0.311 54.311 54.000 0.001 0.000 0.865 506 D CB 0.121 40.926 40.800 0.008 0.000 0.913 506 D HN 0.097 nan 8.370 nan 0.000 0.517 507 R N -0.081 120.349 120.500 -0.116 0.000 2.629 507 R HA 0.282 4.621 4.340 -0.002 0.000 0.386 507 R C 0.846 176.843 176.300 -0.505 0.000 1.071 507 R CA 0.017 55.946 56.100 -0.285 0.000 1.104 507 R CB 0.890 31.005 30.300 -0.308 0.000 1.370 507 R HN 0.117 nan 8.270 nan 0.000 0.574 508 G N 0.833 109.481 108.800 -0.254 0.000 2.249 508 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.273 508 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.273 508 G C 0.067 174.921 174.900 -0.076 0.000 1.036 508 G CA 0.507 45.510 45.100 -0.160 0.000 0.824 508 G HN 0.347 nan 8.290 nan 0.000 0.504 509 Y N -1.154 119.196 120.300 0.083 0.000 2.539 509 Y HA 0.453 5.002 4.550 -0.002 0.000 0.284 509 Y C 1.554 177.516 175.900 0.104 0.000 1.134 509 Y CA 0.227 58.375 58.100 0.080 0.000 1.251 509 Y CB 0.193 38.689 38.460 0.060 0.000 1.260 509 Y HN 0.774 nan 8.280 nan 0.000 0.528 510 V N -0.322 119.768 119.914 0.294 0.000 3.114 510 V HA 0.790 4.908 4.120 -0.002 0.000 0.308 510 V C -0.913 175.377 176.094 0.326 0.000 1.168 510 V CA -1.336 61.146 62.300 0.303 0.000 1.015 510 V CB 2.656 34.637 31.823 0.263 0.000 1.050 510 V HN 0.266 nan 8.190 nan 0.000 0.433 511 R N 1.429 122.150 120.500 0.368 0.000 2.725 511 R HA 0.864 5.203 4.340 -0.002 0.000 0.277 511 R C -1.986 174.468 176.300 0.257 0.000 0.987 511 R CA -0.821 55.434 56.100 0.260 0.000 0.901 511 R CB 2.243 32.633 30.300 0.151 0.000 1.207 511 R HN 0.575 nan 8.270 nan 0.000 0.463 512 V N 2.095 122.043 119.914 0.058 0.000 2.406 512 V HA 0.295 4.414 4.120 -0.002 0.000 0.272 512 V C -0.146 175.954 176.094 0.011 0.000 1.043 512 V CA -0.197 62.041 62.300 -0.104 0.000 0.915 512 V CB 0.990 32.626 31.823 -0.313 0.000 0.988 512 V HN 0.841 nan 8.190 nan 0.000 0.466 513 E N 4.866 125.139 120.200 0.122 0.000 2.241 513 E HA 0.355 4.704 4.350 -0.002 0.000 0.263 513 E C 0.010 176.689 176.600 0.132 0.000 0.882 513 E CA -0.614 55.826 56.400 0.066 0.000 0.769 513 E CB 0.808 30.427 29.700 -0.135 0.000 1.185 513 E HN 0.650 nan 8.360 nan 0.000 0.415 514 N N 3.979 122.710 118.700 0.052 0.000 2.758 514 N HA -0.227 4.511 4.740 -0.002 0.000 0.248 514 N C -0.884 174.652 175.510 0.042 0.000 1.076 514 N CA 1.361 54.444 53.050 0.055 0.000 0.696 514 N CB -0.908 37.634 38.487 0.091 0.000 0.979 514 N HN 0.839 nan 8.380 nan 0.000 0.550 515 R N -2.941 117.562 120.500 0.004 0.000 3.641 515 R HA -0.270 4.069 4.340 -0.002 0.000 0.286 515 R C -0.278 175.989 176.300 -0.055 0.000 1.153 515 R CA 1.344 57.421 56.100 -0.038 0.000 0.775 515 R CB -1.270 29.022 30.300 -0.013 0.000 1.215 515 R HN 0.431 nan 8.270 nan 0.000 0.474 516 R N -0.302 120.181 120.500 -0.028 0.000 2.725 516 R HA 0.495 4.833 4.340 -0.002 0.000 0.277 516 R C -0.924 175.372 176.300 -0.006 0.000 0.987 516 R CA -0.735 55.355 56.100 -0.017 0.000 0.901 516 R CB 0.977 31.294 30.300 0.028 0.000 1.207 516 R HN 0.022 nan 8.270 nan 0.000 0.463 517 F N 2.537 122.523 119.950 0.061 0.000 2.412 517 F HA 0.377 4.903 4.527 -0.002 0.000 0.348 517 F C -0.287 175.476 175.800 -0.063 0.000 1.102 517 F CA 0.258 58.317 58.000 0.098 0.000 1.196 517 F CB 0.813 39.896 39.000 0.139 0.000 1.144 517 F HN 0.351 nan 8.300 nan 0.000 0.541 518 Y N 1.642 122.142 120.300 0.333 0.000 2.406 518 Y HA 0.559 5.108 4.550 -0.002 0.000 0.340 518 Y C -0.042 175.985 175.900 0.212 0.000 0.975 518 Y CA -1.316 56.910 58.100 0.210 0.000 1.056 518 Y CB 1.678 40.220 38.460 0.136 0.000 1.210 518 Y HN 0.614 nan 8.280 nan 0.000 0.448 519 A N 3.511 126.498 122.820 0.278 0.000 2.366 519 A HA 0.469 4.788 4.320 -0.002 0.000 0.272 519 A C -0.075 177.638 177.584 0.214 0.000 1.135 519 A CA -0.670 51.498 52.037 0.219 0.000 0.804 519 A CB 0.223 19.314 19.000 0.152 0.000 1.064 519 A HN 0.653 nan 8.150 nan 0.000 0.499 520 E N 1.748 122.071 120.200 0.206 0.000 2.345 520 E HA 0.145 4.494 4.350 -0.002 0.000 0.259 520 E C 0.448 177.139 176.600 0.152 0.000 1.117 520 E CA -0.429 56.075 56.400 0.172 0.000 0.913 520 E CB 0.649 30.449 29.700 0.168 0.000 1.057 520 E HN 0.605 nan 8.360 nan 0.000 0.432 521 K N 0.475 120.949 120.400 0.123 0.000 2.063 521 K HA -0.177 4.141 4.320 -0.002 0.000 0.208 521 K C 1.793 178.466 176.600 0.121 0.000 1.048 521 K CA 1.315 57.666 56.287 0.106 0.000 0.928 521 K CB -0.217 32.333 32.500 0.085 0.000 0.713 521 K HN 0.255 nan 8.250 nan 0.000 0.442 522 M N 0.550 120.241 119.600 0.151 0.000 2.213 522 M HA 0.019 4.498 4.480 -0.002 0.000 0.263 522 M C 1.865 178.321 176.300 0.260 0.000 1.062 522 M CA 1.591 57.013 55.300 0.203 0.000 1.105 522 M CB -0.836 31.896 32.600 0.221 0.000 1.385 522 M HN 0.214 nan 8.290 nan 0.000 0.417 523 G N -0.639 108.323 108.800 0.270 0.000 2.402 523 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.216 523 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.216 523 G C 1.427 176.345 174.900 0.031 0.000 1.162 523 G CA 0.793 45.989 45.100 0.160 0.000 0.777 523 G HN 0.596 nan 8.290 nan 0.000 0.539 524 E N 0.013 120.256 120.200 0.072 0.000 2.107 524 E HA 0.006 4.355 4.350 -0.002 0.000 0.191 524 E C 2.488 179.110 176.600 0.036 0.000 0.982 524 E CA 0.333 56.762 56.400 0.049 0.000 0.809 524 E CB -0.078 29.662 29.700 0.066 0.000 0.756 524 E HN 0.446 nan 8.360 nan 0.000 0.459 525 I N 0.909 121.512 120.570 0.055 0.000 2.179 525 I HA -0.255 3.914 4.170 -0.002 0.000 0.242 525 I C 2.361 178.498 176.117 0.034 0.000 1.088 525 I CA 0.907 62.239 61.300 0.054 0.000 1.357 525 I CB -0.127 37.919 38.000 0.077 0.000 1.051 525 I HN -0.020 nan 8.210 nan 0.000 0.409 526 V N 0.129 120.050 119.914 0.012 0.000 2.323 526 V HA -0.247 3.872 4.120 -0.002 0.000 0.244 526 V C 2.456 178.503 176.094 -0.078 0.000 1.041 526 V CA 2.310 64.583 62.300 -0.046 0.000 1.025 526 V CB -0.867 30.860 31.823 -0.161 0.000 0.656 526 V HN 0.442 nan 8.190 nan 0.000 0.451 527 T N -0.286 114.208 114.554 -0.101 0.000 2.759 527 T HA -0.201 4.148 4.350 -0.002 0.000 0.269 527 T C 1.629 176.318 174.700 -0.018 0.000 1.042 527 T CA 1.717 63.774 62.100 -0.071 0.000 1.140 527 T CB -0.349 68.485 68.868 -0.057 0.000 0.864 527 T HN 0.464 nan 8.240 nan 0.000 0.455 528 D N 0.630 121.030 120.400 0.000 0.000 2.117 528 D HA -0.018 4.621 4.640 -0.002 0.000 0.198 528 D C 2.472 178.785 176.300 0.023 0.000 0.982 528 D CA 0.671 54.679 54.000 0.014 0.000 0.828 528 D CB -0.105 40.708 40.800 0.020 0.000 0.967 528 D HN 0.149 nan 8.370 nan 0.000 0.464 529 R N 0.532 121.050 120.500 0.031 0.000 2.083 529 R HA -0.044 4.294 4.340 -0.002 0.000 0.237 529 R C 2.592 178.955 176.300 0.105 0.000 1.137 529 R CA 0.496 56.630 56.100 0.057 0.000 0.951 529 R CB -1.124 29.214 30.300 0.064 0.000 0.851 529 R HN 0.309 nan 8.270 nan 0.000 0.434 530 L N 0.747 122.030 121.223 0.099 0.000 2.093 530 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 530 L C 2.310 179.269 176.870 0.148 0.000 1.085 530 L CA 1.312 56.260 54.840 0.180 0.000 0.755 530 L CB -0.441 41.640 42.059 0.036 0.000 0.904 530 L HN 0.232 nan 8.230 nan 0.000 0.435 531 E N 0.059 120.292 120.200 0.055 0.000 2.150 531 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 531 E C 2.017 178.623 176.600 0.010 0.000 0.985 531 E CA 1.038 57.450 56.400 0.021 0.000 0.814 531 E CB 0.035 29.731 29.700 -0.006 0.000 0.752 531 E HN 0.556 nan 8.360 nan 0.000 0.466 532 E N 0.322 120.528 120.200 0.010 0.000 2.076 532 E HA -0.035 4.314 4.350 -0.002 0.000 0.190 532 E C 1.564 178.119 176.600 -0.074 0.000 0.979 532 E CA 0.605 56.991 56.400 -0.023 0.000 0.807 532 E CB 0.177 29.868 29.700 -0.016 0.000 0.761 532 E HN 0.147 nan 8.360 nan 0.000 0.454 533 N N -0.783 117.864 118.700 -0.088 0.000 2.197 533 N HA 0.079 4.818 4.740 -0.002 0.000 0.201 533 N C -0.374 174.751 175.510 -0.641 0.000 1.148 533 N CA 0.277 53.132 53.050 -0.325 0.000 0.883 533 N CB 0.801 39.073 38.487 -0.358 0.000 1.012 533 N HN 0.032 nan 8.380 nan 0.000 0.507 534 F N 0.535 120.436 119.950 -0.082 0.000 2.623 534 F HA 0.373 4.899 4.527 -0.002 0.000 0.361 534 F C 1.521 177.284 175.800 -0.061 0.000 1.469 534 F CA -0.621 57.330 58.000 -0.082 0.000 1.126 534 F CB 0.431 39.404 39.000 -0.045 0.000 1.221 534 F HN -0.209 nan 8.300 nan 0.000 0.536 535 R N 1.000 121.505 120.500 0.009 0.000 2.096 535 R HA -0.210 4.128 4.340 -0.002 0.000 0.240 535 R C 2.071 178.396 176.300 0.043 0.000 1.139 535 R CA 2.336 58.446 56.100 0.016 0.000 0.952 535 R CB -0.097 30.197 30.300 -0.010 0.000 0.854 535 R HN 0.522 nan 8.270 nan 0.000 0.436 536 E N 0.327 120.516 120.200 -0.019 0.000 2.085 536 E HA -0.225 4.123 4.350 -0.002 0.000 0.194 536 E C 2.078 178.686 176.600 0.012 0.000 0.994 536 E CA 1.299 57.630 56.400 -0.115 0.000 0.801 536 E CB -0.111 29.357 29.700 -0.387 0.000 0.743 536 E HN 0.456 nan 8.360 nan 0.000 0.453 537 L N 0.167 121.444 121.223 0.091 0.000 2.141 537 L HA -0.125 4.213 4.340 -0.002 0.000 0.209 537 L C 2.111 179.054 176.870 0.121 0.000 1.094 537 L CA 0.759 55.695 54.840 0.161 0.000 0.763 537 L CB 0.051 42.265 42.059 0.258 0.000 0.908 537 L HN 0.239 nan 8.230 nan 0.000 0.437 538 M N -0.950 118.701 119.600 0.084 0.000 2.541 538 M HA 0.025 4.503 4.480 -0.002 0.000 0.252 538 M C 0.579 176.818 176.300 -0.101 0.000 1.125 538 M CA 0.181 55.481 55.300 -0.001 0.000 1.091 538 M CB -1.391 31.197 32.600 -0.020 0.000 1.420 538 M HN 0.224 nan 8.290 nan 0.000 0.486 539 N N 0.332 119.037 118.700 0.007 0.000 2.468 539 N HA -0.070 4.669 4.740 -0.002 0.000 0.265 539 N C 0.469 175.995 175.510 0.025 0.000 1.199 539 N CA 0.109 53.155 53.050 -0.007 0.000 0.928 539 N CB 0.579 39.245 38.487 0.299 0.000 1.059 539 N HN -0.045 nan 8.380 nan 0.000 0.467 540 Y N 1.944 122.294 120.300 0.083 0.000 2.128 540 Y HA -0.202 4.347 4.550 -0.002 0.000 0.284 540 Y C 1.788 177.711 175.900 0.039 0.000 1.154 540 Y CA 1.119 59.250 58.100 0.052 0.000 1.149 540 Y CB -0.400 38.076 38.460 0.026 0.000 0.976 540 Y HN 0.623 nan 8.280 nan 0.000 0.505 541 D N -0.673 119.810 120.400 0.138 0.000 2.097 541 D HA -0.165 4.474 4.640 -0.002 0.000 0.195 541 D C 2.094 178.397 176.300 0.004 0.000 0.989 541 D CA 1.252 55.254 54.000 0.003 0.000 0.827 541 D CB -0.658 40.052 40.800 -0.150 0.000 0.966 541 D HN 0.223 nan 8.370 nan 0.000 0.456 542 F N 1.202 121.198 119.950 0.077 0.000 2.216 542 F HA -0.120 4.406 4.527 -0.002 0.000 0.300 542 F C 2.612 178.461 175.800 0.082 0.000 1.085 542 F CA 0.935 58.981 58.000 0.076 0.000 1.326 542 F CB -0.796 38.244 39.000 0.068 0.000 1.027 542 F HN -0.081 nan 8.300 nan 0.000 0.497 543 T N -0.607 114.106 114.554 0.265 0.000 2.812 543 T HA -0.071 4.278 4.350 -0.002 0.000 0.264 543 T C 2.302 177.080 174.700 0.130 0.000 1.042 543 T CA 1.142 63.351 62.100 0.182 0.000 1.140 543 T CB -0.516 68.456 68.868 0.173 0.000 0.870 543 T HN 0.251 nan 8.240 nan 0.000 0.445 544 A N 1.392 124.284 122.820 0.121 0.000 1.930 544 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 544 A C 2.257 179.883 177.584 0.070 0.000 1.175 544 A CA 1.768 53.852 52.037 0.078 0.000 0.627 544 A CB -0.660 18.378 19.000 0.064 0.000 0.815 544 A HN 0.428 nan 8.150 nan 0.000 0.443 545 Q N -0.906 118.950 119.800 0.093 0.000 2.170 545 Q HA -0.168 4.171 4.340 -0.002 0.000 0.203 545 Q C 1.837 177.898 176.000 0.101 0.000 0.976 545 Q CA 2.156 58.018 55.803 0.098 0.000 0.858 545 Q CB -0.455 28.368 28.738 0.142 0.000 0.907 545 Q HN 0.506 nan 8.270 nan 0.000 0.433 546 M N 0.126 119.793 119.600 0.112 0.000 2.175 546 M HA -0.083 4.396 4.480 -0.002 0.000 0.264 546 M C 1.360 177.670 176.300 0.015 0.000 1.063 546 M CA 1.611 56.952 55.300 0.069 0.000 1.119 546 M CB -0.194 32.438 32.600 0.054 0.000 1.377 546 M HN 0.151 nan 8.290 nan 0.000 0.415 547 E N 0.185 120.393 120.200 0.014 0.000 2.110 547 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 547 E C 1.839 178.434 176.600 -0.009 0.000 0.988 547 E CA 1.296 57.688 56.400 -0.013 0.000 0.804 547 E CB -0.692 29.002 29.700 -0.009 0.000 0.745 547 E HN 0.716 nan 8.360 nan 0.000 0.458 548 N N 0.308 119.015 118.700 0.012 0.000 2.142 548 N HA -0.088 4.651 4.740 -0.002 0.000 0.186 548 N C 1.893 177.406 175.510 0.005 0.000 1.023 548 N CA 1.014 54.071 53.050 0.011 0.000 0.852 548 N CB -0.001 38.499 38.487 0.022 0.000 0.998 548 N HN -0.036 nan 8.380 nan 0.000 0.424 549 S N 1.106 116.816 115.700 0.016 0.000 2.383 549 S HA 0.000 4.469 4.470 -0.002 0.000 0.227 549 S C 1.984 176.571 174.600 -0.021 0.000 1.026 549 S CA 0.699 58.905 58.200 0.010 0.000 0.981 549 S CB -0.125 63.100 63.200 0.042 0.000 0.818 549 S HN 0.245 nan 8.310 nan 0.000 0.472 550 L N 1.181 122.381 121.223 -0.039 0.000 2.141 550 L HA -0.091 4.248 4.340 -0.002 0.000 0.209 550 L C 1.901 178.733 176.870 -0.063 0.000 1.094 550 L CA 0.873 55.671 54.840 -0.070 0.000 0.763 550 L CB -0.504 41.498 42.059 -0.094 0.000 0.908 550 L HN 0.192 nan 8.230 nan 0.000 0.437 551 D N -0.258 120.116 120.400 -0.043 0.000 2.183 551 D HA -0.154 4.485 4.640 -0.002 0.000 0.203 551 D C 2.239 178.521 176.300 -0.029 0.000 0.969 551 D CA 0.918 54.897 54.000 -0.035 0.000 0.842 551 D CB -0.007 40.782 40.800 -0.020 0.000 0.957 551 D HN 0.413 nan 8.370 nan 0.000 0.484 552 Q N 0.274 120.059 119.800 -0.025 0.000 2.079 552 Q HA -0.079 4.259 4.340 -0.002 0.000 0.200 552 Q C 2.393 178.373 176.000 -0.033 0.000 0.974 552 Q CA 0.754 56.544 55.803 -0.022 0.000 0.840 552 Q CB 0.104 28.831 28.738 -0.019 0.000 0.898 552 Q HN 0.122 nan 8.270 nan 0.000 0.430 553 V N 0.972 120.860 119.914 -0.043 0.000 2.295 553 V HA -0.280 3.838 4.120 -0.002 0.000 0.246 553 V C 2.247 178.304 176.094 -0.061 0.000 1.049 553 V CA 1.839 64.108 62.300 -0.052 0.000 1.024 553 V CB -0.963 30.827 31.823 -0.056 0.000 0.648 553 V HN 0.409 nan 8.190 nan 0.000 0.447 554 A N -0.055 122.723 122.820 -0.071 0.000 2.019 554 A HA -0.172 4.146 4.320 -0.002 0.000 0.219 554 A C 1.748 179.311 177.584 -0.034 0.000 1.164 554 A CA 1.700 53.693 52.037 -0.075 0.000 0.644 554 A CB -0.445 18.510 19.000 -0.075 0.000 0.805 554 A HN 0.608 nan 8.150 nan 0.000 0.449 555 N N -0.874 117.820 118.700 -0.009 0.000 2.273 555 N HA 0.029 4.768 4.740 -0.002 0.000 0.231 555 N C -0.205 175.360 175.510 0.092 0.000 1.134 555 N CA 0.039 53.102 53.050 0.021 0.000 0.856 555 N CB -0.148 38.343 38.487 0.006 0.000 1.068 555 N HN 0.588 nan 8.380 nan 0.000 0.510 556 H N 0.570 119.614 119.070 -0.044 0.000 2.741 556 H HA -0.152 4.403 4.556 -0.002 0.000 0.305 556 H C -0.336 174.980 175.328 -0.020 0.000 1.169 556 H CA 0.924 56.953 56.048 -0.031 0.000 1.144 556 H CB -0.895 28.848 29.762 -0.032 0.000 1.397 556 H HN 0.477 nan 8.280 nan 0.000 0.409 557 E N -0.895 119.279 120.200 -0.043 0.000 2.498 557 E HA 0.517 4.866 4.350 -0.002 0.000 0.203 557 E C 0.409 176.960 176.600 -0.082 0.000 1.013 557 E CA 0.473 56.845 56.400 -0.048 0.000 0.927 557 E CB 1.053 30.745 29.700 -0.013 0.000 1.012 557 E HN 0.482 nan 8.360 nan 0.000 0.482 558 A N 0.897 123.648 122.820 -0.114 0.000 2.612 558 A HA 0.401 4.719 4.320 -0.002 0.000 0.293 558 A C -1.548 175.974 177.584 -0.103 0.000 1.075 558 A CA -0.742 51.239 52.037 -0.094 0.000 0.680 558 A CB 1.586 20.554 19.000 -0.052 0.000 1.279 558 A HN -0.020 nan 8.150 nan 0.000 0.411 559 E N 1.710 121.868 120.200 -0.069 0.000 2.151 559 E HA 0.217 4.566 4.350 -0.002 0.000 0.275 559 E C 0.709 177.327 176.600 0.030 0.000 0.936 559 E CA -0.759 55.631 56.400 -0.016 0.000 0.777 559 E CB 0.643 30.315 29.700 -0.046 0.000 1.108 559 E HN 0.826 nan 8.360 nan 0.000 0.401 560 W N 6.664 127.866 121.300 -0.164 0.000 2.318 560 W HA -0.191 4.467 4.660 -0.002 0.000 0.313 560 W C 0.800 177.178 176.519 -0.236 0.000 1.221 560 W CA 0.938 58.154 57.345 -0.215 0.000 1.266 560 W CB -0.659 28.639 29.460 -0.270 0.000 1.150 560 W HN 0.458 nan 8.180 nan 0.000 0.496 561 K N 0.858 120.739 120.400 -0.865 0.000 2.147 561 K HA -0.037 4.282 4.320 -0.002 0.000 0.205 561 K C 2.594 179.001 176.600 -0.323 0.000 1.049 561 K CA 1.694 57.506 56.287 -0.791 0.000 0.936 561 K CB -0.432 31.660 32.500 -0.679 0.000 0.722 561 K HN 0.182 nan 8.250 nan 0.000 0.446 562 A N 0.904 123.613 122.820 -0.185 0.000 1.929 562 A HA -0.079 4.239 4.320 -0.002 0.000 0.216 562 A C 2.307 179.885 177.584 -0.010 0.000 1.176 562 A CA 1.062 53.067 52.037 -0.053 0.000 0.628 562 A CB -0.391 18.581 19.000 -0.045 0.000 0.816 562 A HN 0.052 nan 8.150 nan 0.000 0.444 563 V N 0.023 119.905 119.914 -0.053 0.000 2.358 563 V HA -0.205 3.914 4.120 -0.002 0.000 0.246 563 V C 2.504 178.599 176.094 0.001 0.000 1.047 563 V CA 1.728 64.031 62.300 0.005 0.000 1.035 563 V CB -0.659 31.150 31.823 -0.024 0.000 0.658 563 V HN 0.557 nan 8.190 nan 0.000 0.452 564 L N -0.313 120.774 121.223 -0.226 0.000 2.093 564 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 564 L C 2.343 179.245 176.870 0.053 0.000 1.085 564 L CA 1.329 55.915 54.840 -0.424 0.000 0.755 564 L CB -0.613 40.540 42.059 -1.510 0.000 0.904 564 L HN 0.356 nan 8.230 nan 0.000 0.435 565 D N -1.228 119.279 120.400 0.178 0.000 2.117 565 D HA -0.220 4.419 4.640 -0.002 0.000 0.198 565 D C 1.975 178.468 176.300 0.321 0.000 0.982 565 D CA 1.174 55.410 54.000 0.394 0.000 0.828 565 D CB -0.237 40.730 40.800 0.279 0.000 0.967 565 D HN 0.419 nan 8.370 nan 0.000 0.464 566 H N -0.361 118.800 119.070 0.152 0.000 2.353 566 H HA -0.154 4.401 4.556 -0.002 0.000 0.300 566 H C 2.174 177.582 175.328 0.133 0.000 1.090 566 H CA 1.140 57.256 56.048 0.113 0.000 1.327 566 H CB -0.180 29.631 29.762 0.081 0.000 1.383 566 H HN 0.123 nan 8.280 nan 0.000 0.508 567 F N 0.641 120.593 119.950 0.004 0.000 2.134 567 F HA -0.190 4.335 4.527 -0.002 0.000 0.299 567 F C 2.177 178.040 175.800 0.104 0.000 1.097 567 F CA 1.302 59.283 58.000 -0.032 0.000 1.264 567 F CB -0.958 38.036 39.000 -0.011 0.000 1.001 567 F HN 0.088 nan 8.300 nan 0.000 0.479 568 F N 0.526 120.324 119.950 -0.253 0.000 2.186 568 F HA -0.074 4.452 4.527 -0.002 0.000 0.299 568 F C 2.801 178.509 175.800 -0.153 0.000 1.090 568 F CA 1.462 59.320 58.000 -0.236 0.000 1.307 568 F CB -1.033 38.092 39.000 0.207 0.000 1.019 568 F HN 0.165 nan 8.300 nan 0.000 0.489 569 S N -0.081 115.555 115.700 -0.105 0.000 2.348 569 S HA -0.202 4.266 4.470 -0.002 0.000 0.221 569 S C 1.927 176.357 174.600 -0.284 0.000 1.033 569 S CA 1.849 59.948 58.200 -0.168 0.000 1.010 569 S CB -0.570 62.608 63.200 -0.038 0.000 0.891 569 S HN 0.428 nan 8.310 nan 0.000 0.442 570 D N 0.283 120.487 120.400 -0.326 0.000 2.097 570 D HA -0.086 4.553 4.640 -0.002 0.000 0.195 570 D C 1.632 177.734 176.300 -0.330 0.000 0.989 570 D CA 1.073 54.872 54.000 -0.335 0.000 0.827 570 D CB -0.586 39.982 40.800 -0.387 0.000 0.966 570 D HN 0.488 nan 8.370 nan 0.000 0.456 571 F N 2.048 121.657 119.950 -0.568 0.000 2.069 571 F HA -0.259 4.267 4.527 -0.002 0.000 0.298 571 F C 2.552 178.104 175.800 -0.413 0.000 1.113 571 F CA 2.463 60.154 58.000 -0.516 0.000 1.214 571 F CB -0.848 37.663 39.000 -0.815 0.000 0.978 571 F HN -0.007 nan 8.300 nan 0.000 0.474 572 T N -1.774 112.367 114.554 -0.689 0.000 2.833 572 T HA -0.217 4.132 4.350 -0.002 0.000 0.269 572 T C 1.804 176.227 174.700 -0.462 0.000 1.054 572 T CA 1.530 63.236 62.100 -0.656 0.000 1.135 572 T CB -0.682 67.790 68.868 -0.659 0.000 0.869 572 T HN 0.492 nan 8.240 nan 0.000 0.466 573 Q N 0.893 120.459 119.800 -0.391 0.000 2.050 573 Q HA -0.129 4.209 4.340 -0.002 0.000 0.202 573 Q C 2.733 178.519 176.000 -0.357 0.000 0.980 573 Q CA 1.656 57.278 55.803 -0.301 0.000 0.840 573 Q CB -0.248 28.343 28.738 -0.245 0.000 0.898 573 Q HN 0.674 nan 8.270 nan 0.000 0.424 574 Q N 0.200 119.738 119.800 -0.435 0.000 2.020 574 Q HA -0.188 4.151 4.340 -0.002 0.000 0.202 574 Q C 2.154 177.728 176.000 -0.710 0.000 0.982 574 Q CA 1.210 56.678 55.803 -0.558 0.000 0.838 574 Q CB -0.220 28.211 28.738 -0.511 0.000 0.899 574 Q HN 0.240 nan 8.270 nan 0.000 0.423 575 L N 1.314 122.145 121.223 -0.653 0.000 2.079 575 L HA -0.213 4.125 4.340 -0.002 0.000 0.210 575 L C 1.458 178.140 176.870 -0.312 0.000 1.081 575 L CA 1.892 56.460 54.840 -0.453 0.000 0.752 575 L CB -0.465 41.267 42.059 -0.544 0.000 0.896 575 L HN 0.150 nan 8.230 nan 0.000 0.433 576 D N -0.271 119.950 120.400 -0.297 0.000 2.117 576 D HA -0.171 4.467 4.640 -0.002 0.000 0.198 576 D C 2.099 178.283 176.300 -0.193 0.000 0.982 576 D CA 1.328 55.209 54.000 -0.197 0.000 0.828 576 D CB -0.004 40.695 40.800 -0.169 0.000 0.967 576 D HN 0.459 nan 8.370 nan 0.000 0.464 577 K N 0.784 121.035 120.400 -0.247 0.000 2.097 577 K HA 0.008 4.327 4.320 -0.002 0.000 0.205 577 K C 2.150 178.616 176.600 -0.224 0.000 1.050 577 K CA 0.967 57.121 56.287 -0.221 0.000 0.938 577 K CB 0.000 32.353 32.500 -0.245 0.000 0.718 577 K HN -0.003 nan 8.250 nan 0.000 0.442 578 A N 2.051 124.684 122.820 -0.312 0.000 1.933 578 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 578 A C 1.831 179.350 177.584 -0.109 0.000 1.175 578 A CA 1.374 53.258 52.037 -0.254 0.000 0.628 578 A CB -0.343 18.429 19.000 -0.380 0.000 0.814 578 A HN 0.309 nan 8.150 nan 0.000 0.444 579 E N 0.247 120.391 120.200 -0.094 0.000 2.338 579 E HA -0.082 4.267 4.350 -0.002 0.000 0.197 579 E C 0.461 177.034 176.600 -0.045 0.000 1.007 579 E CA 0.408 56.781 56.400 -0.046 0.000 0.849 579 E CB -0.042 29.632 29.700 -0.042 0.000 0.774 579 E HN 0.556 nan 8.360 nan 0.000 0.506 580 K N 1.432 121.793 120.400 -0.066 0.000 2.156 580 K HA 0.038 4.357 4.320 -0.002 0.000 0.242 580 K C 0.047 176.622 176.600 -0.041 0.000 1.033 580 K CA -0.468 55.787 56.287 -0.055 0.000 0.878 580 K CB 0.365 32.824 32.500 -0.069 0.000 1.057 580 K HN -0.082 nan 8.250 nan 0.000 0.505 581 D N 1.132 121.512 120.400 -0.033 0.000 2.368 581 D HA -0.004 4.635 4.640 -0.002 0.000 0.240 581 D C -1.668 174.615 176.300 -0.029 0.000 1.169 581 D CA -1.492 52.493 54.000 -0.024 0.000 0.906 581 D CB 0.403 41.191 40.800 -0.020 0.000 1.187 581 D HN 0.192 nan 8.370 nan 0.000 0.435 582 P HA -0.142 nan 4.420 nan 0.000 0.216 582 P C 1.097 178.382 177.300 -0.026 0.000 1.150 582 P CA 1.204 64.290 63.100 -0.023 0.000 0.837 582 P CB 0.180 31.872 31.700 -0.012 0.000 0.786 583 E N 0.205 120.392 120.200 -0.022 0.000 2.418 583 E HA -0.151 4.197 4.350 -0.002 0.000 0.197 583 E C 0.947 177.530 176.600 -0.030 0.000 1.026 583 E CA 0.996 57.382 56.400 -0.023 0.000 0.862 583 E CB -0.744 28.945 29.700 -0.018 0.000 0.799 583 E HN 0.445 nan 8.360 nan 0.000 0.518 584 E N 0.251 120.430 120.200 -0.036 0.000 2.463 584 E HA 0.214 4.563 4.350 -0.002 0.000 0.193 584 E C 0.548 177.113 176.600 -0.057 0.000 1.041 584 E CA 0.223 56.597 56.400 -0.044 0.000 0.879 584 E CB 0.534 30.206 29.700 -0.046 0.000 0.997 584 E HN 0.420 nan 8.360 nan 0.000 0.478 585 G N 1.338 110.104 108.800 -0.056 0.000 2.141 585 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.231 585 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.231 585 G C 0.489 175.336 174.900 -0.089 0.000 0.984 585 G CA -0.290 44.767 45.100 -0.070 0.000 0.660 585 G HN 0.459 nan 8.290 nan 0.000 0.525 586 G N -0.817 107.938 108.800 -0.076 0.000 2.580 586 G HA2 0.570 4.529 3.960 -0.002 0.000 0.278 586 G HA3 0.570 4.529 3.960 -0.002 0.000 0.278 586 G C 0.518 175.380 174.900 -0.063 0.000 1.212 586 G CA -0.041 45.010 45.100 -0.082 0.000 0.939 586 G HN 0.810 nan 8.290 nan 0.000 0.513 587 M N 0.219 119.788 119.600 -0.052 0.000 2.251 587 M HA 0.147 4.626 4.480 -0.002 0.000 0.343 587 M C 0.570 176.871 176.300 0.001 0.000 1.245 587 M CA 0.204 55.496 55.300 -0.014 0.000 1.061 587 M CB 0.396 33.014 32.600 0.030 0.000 1.723 587 M HN 0.398 nan 8.290 nan 0.000 0.449 588 R N 6.124 126.629 120.500 0.008 0.000 2.389 588 R HA 0.334 4.672 4.340 -0.002 0.000 0.295 588 R C -2.262 174.053 176.300 0.026 0.000 1.075 588 R CA -1.372 54.735 56.100 0.013 0.000 1.005 588 R CB -0.013 30.295 30.300 0.013 0.000 0.987 588 R HN 0.485 nan 8.270 nan 0.000 0.452 589 P HA -0.002 nan 4.420 nan 0.000 0.274 589 P C -0.555 176.768 177.300 0.038 0.000 1.246 589 P CA -0.408 62.714 63.100 0.036 0.000 0.795 589 P CB 0.580 32.299 31.700 0.031 0.000 1.006 590 N N -0.132 118.596 118.700 0.046 0.000 2.416 590 N HA -0.042 4.696 4.740 -0.002 0.000 0.215 590 N C 0.114 175.647 175.510 0.038 0.000 1.208 590 N CA 0.156 53.234 53.050 0.046 0.000 0.834 590 N CB -0.426 38.095 38.487 0.057 0.000 1.072 590 N HN 0.354 nan 8.380 nan 0.000 0.472 591 Q N -0.233 119.587 119.800 0.032 0.000 2.368 591 Q HA 0.193 4.532 4.340 -0.002 0.000 0.237 591 Q C -0.172 175.842 176.000 0.024 0.000 0.987 591 Q CA -0.071 55.748 55.803 0.027 0.000 0.896 591 Q CB 0.959 29.711 28.738 0.023 0.000 1.241 591 Q HN 0.190 nan 8.270 nan 0.000 0.485 592 M N 2.774 122.387 119.600 0.021 0.000 2.944 592 M HA 0.200 4.679 4.480 -0.002 0.000 0.235 592 M C -1.434 174.875 176.300 0.015 0.000 1.188 592 M CA -0.590 54.721 55.300 0.019 0.000 0.688 592 M CB 0.320 32.932 32.600 0.020 0.000 1.406 592 M HN 0.388 nan 8.290 nan 0.000 0.479 593 V N 2.441 122.364 119.914 0.014 0.000 2.953 593 V HA -0.049 4.070 4.120 -0.002 0.000 0.304 593 V C 1.213 177.313 176.094 0.010 0.000 1.138 593 V CA 0.378 62.685 62.300 0.011 0.000 1.266 593 V CB -0.015 31.814 31.823 0.010 0.000 0.923 593 V HN 0.572 nan 8.190 nan 0.000 0.505 594 L N 0.000 121.228 121.223 0.009 0.000 2.949 594 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 594 L CA 0.000 54.845 54.840 0.008 0.000 0.813 594 L CB 0.000 42.063 42.059 0.007 0.000 0.961 594 L HN 0.000 nan 8.230 nan 0.000 0.502