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 3jsz_1_A DATA FIRST_RESID 6 DATA SEQUENCE SNELSKLRXR FFSALNHTSE IDLHTLFDNL KSNLTLGSIE HLQEGSVTYA DATA SEQUENCE IIQELLKGAD AQKKIESFLK GAIKNVIHPG VIKGLTPNEI NWNVAKAYPE DATA SEQUENCE YYEHEKLPDV TFGGFKVRDS NEFKFKTNVQ TSIWFSIKPE LFXPSKQQEA DATA SEQUENCE LKRRREQYPG CKIRLIYSSS LLNPEANRQX KAFAKKQNIS LIDIDSVKTD DATA SEQUENCE SPLYPLIKAE LANLGXGGNP AAASDLCRWI PELFNEGFYV DIDLPVDSSK DATA SEQUENCE IVEGHQITGG VPIXLNXGSI ISEPIAPHHR RQEAVCXATD IIAYANDRET DATA SEQUENCE QVXXDTVALH LKNIYDDPYT ALKDTPLAQT AFFNRCEEEG KNIFELRKGL DATA SEQUENCE QDAFRSDSLL ELYVFLGPAK FKEVFKLKET QIKYIDDHIS EFNEHDLLLH DATA SEQUENCE LISDNPSEIN QHTLDFGRAK VXYXDIAKEH YSAFYKPLVE EISGPGAIYN DATA SEQUENCE ALGGASNFTT THRRSTGPXL PTTPPRVLQV FCDAHDKGPF VSDNIARWQT DATA SEQUENCE NVRELGVLNR EGLSWLPSVG 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.610 174.600 0.017 0.000 1.055 6 S CA 0.000 58.209 58.200 0.016 0.000 1.107 6 S CB 0.000 63.211 63.200 0.017 0.000 0.593 7 N N 0.779 119.486 118.700 0.012 0.000 2.309 7 N HA -0.047 4.698 4.740 0.008 0.000 0.182 7 N C 1.285 176.807 175.510 0.020 0.000 1.018 7 N CA 1.915 54.972 53.050 0.011 0.000 0.876 7 N CB -0.949 37.542 38.487 0.007 0.000 0.972 7 N HN 0.747 nan 8.380 nan 0.000 0.434 8 E N -0.522 119.694 120.200 0.027 0.000 2.031 8 E HA -0.119 4.235 4.350 0.008 0.000 0.193 8 E C 2.040 178.676 176.600 0.060 0.000 0.994 8 E CA 1.257 57.680 56.400 0.038 0.000 0.800 8 E CB -0.148 29.573 29.700 0.035 0.000 0.752 8 E HN 0.494 nan 8.360 nan 0.000 0.447 9 L N 0.872 122.136 121.223 0.067 0.000 2.046 9 L HA -0.155 4.190 4.340 0.008 0.000 0.208 9 L C 2.403 179.324 176.870 0.086 0.000 1.077 9 L CA 1.752 56.661 54.840 0.115 0.000 0.747 9 L CB -0.651 41.476 42.059 0.112 0.000 0.896 9 L HN -0.014 nan 8.230 nan 0.000 0.432 10 S N -0.591 115.126 115.700 0.029 0.000 2.356 10 S HA -0.241 4.234 4.470 0.008 0.000 0.223 10 S C 2.321 176.904 174.600 -0.029 0.000 1.032 10 S CA 1.947 60.134 58.200 -0.022 0.000 1.005 10 S CB -0.289 62.899 63.200 -0.020 0.000 0.867 10 S HN 0.575 nan 8.310 nan 0.000 0.449 11 K N 1.158 121.563 120.400 0.008 0.000 2.002 11 K HA 0.019 4.344 4.320 0.008 0.000 0.209 11 K C 2.083 178.709 176.600 0.043 0.000 1.048 11 K CA 1.650 57.948 56.287 0.019 0.000 0.930 11 K CB -1.567 30.951 32.500 0.029 0.000 0.714 11 K HN 0.405 nan 8.250 nan 0.000 0.438 12 L N 0.554 121.829 121.223 0.088 0.000 1.990 12 L HA -0.084 4.261 4.340 0.008 0.000 0.213 12 L C 1.815 178.774 176.870 0.150 0.000 1.072 12 L CA 1.733 56.677 54.840 0.173 0.000 0.755 12 L CB -0.500 41.715 42.059 0.261 0.000 0.889 12 L HN 0.567 nan 8.230 nan 0.000 0.432 16 F N 1.094 121.086 119.950 0.070 0.000 2.102 16 F HA -0.031 4.501 4.527 0.007 0.000 0.298 16 F C 1.957 177.754 175.800 -0.004 0.000 1.105 16 F CA 1.835 59.886 58.000 0.085 0.000 1.239 16 F CB -0.183 38.954 39.000 0.228 0.000 0.991 16 F HN -0.017 nan 8.300 nan 0.000 0.474 17 F N -0.640 119.233 119.950 -0.130 0.000 2.186 17 F HA -0.198 4.334 4.527 0.008 0.000 0.299 17 F C 2.895 178.310 175.800 -0.641 0.000 1.090 17 F CA 1.400 59.196 58.000 -0.339 0.000 1.307 17 F CB -0.868 37.993 39.000 -0.232 0.000 1.019 17 F HN 0.004 nan 8.300 nan 0.000 0.489 18 S N -0.002 115.518 115.700 -0.299 0.000 2.348 18 S HA -0.219 4.255 4.470 0.008 0.000 0.221 18 S C 2.331 176.792 174.600 -0.233 0.000 1.033 18 S CA 1.234 59.250 58.200 -0.307 0.000 1.010 18 S CB -0.599 62.562 63.200 -0.064 0.000 0.891 18 S HN 0.318 nan 8.310 nan 0.000 0.442 19 A N 1.333 124.037 122.820 -0.192 0.000 1.917 19 A HA 0.008 4.332 4.320 0.008 0.000 0.219 19 A C 1.838 179.342 177.584 -0.133 0.000 1.182 19 A CA 1.429 53.369 52.037 -0.161 0.000 0.633 19 A CB -0.687 18.221 19.000 -0.154 0.000 0.819 19 A HN 0.591 nan 8.150 nan 0.000 0.448 20 L N -0.962 120.077 121.223 -0.307 0.000 2.688 20 L HA 0.104 4.449 4.340 0.008 0.000 0.234 20 L C 0.664 177.443 176.870 -0.152 0.000 1.192 20 L CA 0.266 54.959 54.840 -0.245 0.000 0.984 20 L CB -0.757 40.981 42.059 -0.534 0.000 1.232 20 L HN 0.570 nan 8.230 nan 0.000 0.465 21 N N 1.298 119.936 118.700 -0.104 0.000 2.741 21 N HA -0.274 4.470 4.740 0.008 0.000 0.250 21 N C 0.375 175.923 175.510 0.064 0.000 1.115 21 N CA 0.618 53.682 53.050 0.022 0.000 0.724 21 N CB -1.243 37.331 38.487 0.147 0.000 1.090 21 N HN 0.558 nan 8.380 nan 0.000 0.558 22 H N -2.608 116.451 119.070 -0.018 0.000 2.776 22 H HA -0.209 4.352 4.556 0.008 0.000 0.300 22 H C 0.369 175.688 175.328 -0.016 0.000 1.161 22 H CA 1.535 57.596 56.048 0.022 0.000 1.147 22 H CB -2.230 27.576 29.762 0.072 0.000 1.366 22 H HN 0.513 nan 8.280 nan 0.000 0.397 23 T N 0.513 115.058 114.554 -0.016 0.000 2.940 23 T HA 0.192 4.547 4.350 0.008 0.000 0.309 23 T C 1.313 176.005 174.700 -0.012 0.000 1.056 23 T CA 0.475 62.562 62.100 -0.022 0.000 1.137 23 T CB 0.481 69.300 68.868 -0.083 0.000 0.976 23 T HN 0.482 nan 8.240 nan 0.000 0.547 24 S N 3.047 118.755 115.700 0.013 0.000 2.554 24 S HA 0.208 4.683 4.470 0.008 0.000 0.226 24 S C 1.269 175.874 174.600 0.008 0.000 0.980 24 S CA -0.552 57.663 58.200 0.025 0.000 0.939 24 S CB 0.196 63.422 63.200 0.044 0.000 0.832 24 S HN 0.785 nan 8.310 nan 0.000 0.486 25 E N 1.640 121.831 120.200 -0.014 0.000 2.152 25 E HA 0.092 4.447 4.350 0.008 0.000 0.192 25 E C 1.039 177.627 176.600 -0.021 0.000 0.983 25 E CA 0.795 57.182 56.400 -0.021 0.000 0.818 25 E CB -0.066 29.610 29.700 -0.040 0.000 0.758 25 E HN 0.800 nan 8.360 nan 0.000 0.467 26 I N -2.349 118.204 120.570 -0.028 0.000 3.206 26 I HA 0.393 4.568 4.170 0.008 0.000 0.313 26 I C -0.288 175.829 176.117 -0.000 0.000 1.103 26 I CA -1.208 60.083 61.300 -0.015 0.000 0.985 26 I CB 1.746 39.730 38.000 -0.026 0.000 1.240 26 I HN -0.393 nan 8.210 nan 0.000 0.464 27 D N 2.365 122.781 120.400 0.027 0.000 2.393 27 D HA 0.281 4.925 4.640 0.008 0.000 0.232 27 D C 0.751 177.078 176.300 0.045 0.000 1.192 27 D CA 0.008 54.047 54.000 0.066 0.000 0.882 27 D CB 1.015 41.874 40.800 0.099 0.000 1.038 27 D HN 0.624 nan 8.370 nan 0.000 0.499 28 L N 3.479 124.670 121.223 -0.052 0.000 2.217 28 L HA -0.131 4.213 4.340 0.008 0.000 0.211 28 L C 2.124 178.975 176.870 -0.032 0.000 1.107 28 L CA 0.493 55.201 54.840 -0.220 0.000 0.783 28 L CB -0.249 41.283 42.059 -0.878 0.000 0.919 28 L HN 0.527 nan 8.230 nan 0.000 0.442 29 H N -0.287 118.942 119.070 0.264 0.000 2.321 29 H HA -0.123 4.438 4.556 0.008 0.000 0.300 29 H C 2.309 177.781 175.328 0.240 0.000 1.087 29 H CA 2.009 58.281 56.048 0.373 0.000 1.319 29 H CB -0.269 29.673 29.762 0.299 0.000 1.379 29 H HN 0.260 nan 8.280 nan 0.000 0.501 30 T N 1.871 116.590 114.554 0.275 0.000 2.684 30 T HA -0.140 4.215 4.350 0.008 0.000 0.267 30 T C 2.230 176.991 174.700 0.101 0.000 1.036 30 T CA 1.155 63.348 62.100 0.155 0.000 1.148 30 T CB -0.504 68.428 68.868 0.108 0.000 0.863 30 T HN 0.070 nan 8.240 nan 0.000 0.436 31 L N 0.640 121.925 121.223 0.103 0.000 2.017 31 L HA 0.047 4.391 4.340 0.008 0.000 0.208 31 L C 2.062 178.901 176.870 -0.052 0.000 1.073 31 L CA 1.641 56.520 54.840 0.065 0.000 0.745 31 L CB -0.901 41.245 42.059 0.144 0.000 0.894 31 L HN 0.285 nan 8.230 nan 0.000 0.432 32 F N 0.490 120.302 119.950 -0.230 0.000 2.069 32 F HA -0.280 4.252 4.527 0.007 0.000 0.298 32 F C 2.183 177.825 175.800 -0.263 0.000 1.113 32 F CA 2.111 59.783 58.000 -0.547 0.000 1.214 32 F CB -0.368 38.444 39.000 -0.314 0.000 0.978 32 F HN 0.202 nan 8.300 nan 0.000 0.474 33 D N 0.275 120.651 120.400 -0.040 0.000 2.149 33 D HA -0.189 4.455 4.640 0.008 0.000 0.198 33 D C 1.739 177.919 176.300 -0.200 0.000 0.990 33 D CA 1.268 55.206 54.000 -0.104 0.000 0.839 33 D CB -0.554 40.292 40.800 0.078 0.000 0.948 33 D HN 0.345 nan 8.370 nan 0.000 0.460 34 N N -0.168 118.441 118.700 -0.153 0.000 2.457 34 N HA 0.017 4.762 4.740 0.008 0.000 0.180 34 N C 1.645 177.040 175.510 -0.190 0.000 1.050 34 N CA 0.233 53.204 53.050 -0.132 0.000 0.906 34 N CB 0.162 38.611 38.487 -0.064 0.000 0.968 34 N HN 0.283 nan 8.380 nan 0.000 0.445 35 L N 0.403 121.441 121.223 -0.308 0.000 2.556 35 L HA 0.132 4.476 4.340 0.008 0.000 0.226 35 L C 1.967 178.591 176.870 -0.410 0.000 1.089 35 L CA 0.106 54.755 54.840 -0.319 0.000 0.864 35 L CB -0.000 41.870 42.059 -0.314 0.000 1.067 35 L HN 0.112 nan 8.230 nan 0.000 0.477 36 K N 0.596 120.636 120.400 -0.601 0.000 2.209 36 K HA -0.134 4.191 4.320 0.008 0.000 0.204 36 K C 2.081 178.478 176.600 -0.338 0.000 1.048 36 K CA 1.564 57.461 56.287 -0.649 0.000 0.940 36 K CB -0.428 31.517 32.500 -0.925 0.000 0.729 36 K HN 0.250 nan 8.250 nan 0.000 0.451 37 S N 0.788 116.335 115.700 -0.254 0.000 2.419 37 S HA -0.212 4.263 4.470 0.008 0.000 0.235 37 S C 1.402 175.902 174.600 -0.167 0.000 1.019 37 S CA 1.316 59.413 58.200 -0.171 0.000 0.982 37 S CB -0.470 62.650 63.200 -0.133 0.000 0.789 37 S HN 0.593 nan 8.310 nan 0.000 0.490 38 N N -0.286 118.300 118.700 -0.191 0.000 2.416 38 N HA 0.284 5.029 4.740 0.008 0.000 0.267 38 N C -1.281 174.100 175.510 -0.215 0.000 1.294 38 N CA -0.236 52.691 53.050 -0.206 0.000 0.891 38 N CB 0.356 38.738 38.487 -0.174 0.000 1.238 38 N HN 0.242 nan 8.380 nan 0.000 0.508 39 L N 1.525 122.633 121.223 -0.191 0.000 2.333 39 L HA 0.482 4.827 4.340 0.008 0.000 0.280 39 L C -0.064 176.769 176.870 -0.061 0.000 1.004 39 L CA -0.188 54.577 54.840 -0.125 0.000 0.820 39 L CB 1.548 43.500 42.059 -0.179 0.000 1.247 39 L HN 0.078 nan 8.230 nan 0.000 0.416 40 T N 1.079 115.636 114.554 0.004 0.000 2.930 40 T HA 0.425 4.780 4.350 0.008 0.000 0.290 40 T C 1.278 176.038 174.700 0.100 0.000 1.052 40 T CA -0.796 61.336 62.100 0.053 0.000 1.017 40 T CB 0.937 69.850 68.868 0.075 0.000 1.137 40 T HN 0.501 nan 8.240 nan 0.000 0.511 41 L N 1.171 122.452 121.223 0.096 0.000 2.043 41 L HA 0.021 4.366 4.340 0.008 0.000 0.212 41 L C 2.957 179.883 176.870 0.093 0.000 1.075 41 L CA 1.905 56.802 54.840 0.095 0.000 0.752 41 L CB -0.949 41.152 42.059 0.070 0.000 0.891 41 L HN 1.021 nan 8.230 nan 0.000 0.432 42 G N -1.287 107.575 108.800 0.103 0.000 2.442 42 G HA2 -0.243 3.722 3.960 0.008 0.000 0.219 42 G HA3 -0.243 3.722 3.960 0.008 0.000 0.219 42 G C 1.734 176.752 174.900 0.196 0.000 1.141 42 G CA 0.989 46.164 45.100 0.124 0.000 0.763 42 G HN 0.358 nan 8.290 nan 0.000 0.554 43 S N 0.250 116.073 115.700 0.206 0.000 2.406 43 S HA 0.040 4.515 4.470 0.008 0.000 0.228 43 S C 2.224 176.952 174.600 0.214 0.000 1.020 43 S CA 0.457 58.804 58.200 0.246 0.000 0.965 43 S CB -0.142 63.162 63.200 0.174 0.000 0.798 43 S HN 0.388 nan 8.310 nan 0.000 0.488 44 I N 1.609 122.271 120.570 0.153 0.000 2.454 44 I HA -0.174 4.000 4.170 0.008 0.000 0.254 44 I C 2.553 178.684 176.117 0.023 0.000 1.156 44 I CA 1.024 62.401 61.300 0.128 0.000 1.433 44 I CB -0.309 37.791 38.000 0.166 0.000 1.082 44 I HN 0.366 nan 8.210 nan 0.000 0.432 45 E N 0.759 120.920 120.200 -0.065 0.000 2.130 45 E HA -0.263 4.091 4.350 0.008 0.000 0.196 45 E C 1.581 177.987 176.600 -0.324 0.000 0.998 45 E CA 1.300 57.552 56.400 -0.246 0.000 0.806 45 E CB 0.009 29.468 29.700 -0.401 0.000 0.738 45 E HN 0.610 nan 8.360 nan 0.000 0.459 46 H N -0.965 118.113 119.070 0.014 0.000 2.533 46 H HA 0.035 4.596 4.556 0.008 0.000 0.271 46 H C 0.943 176.283 175.328 0.020 0.000 1.000 46 H CA 0.231 56.285 56.048 0.010 0.000 1.149 46 H CB 0.588 30.357 29.762 0.012 0.000 1.375 46 H HN 0.172 nan 8.280 nan 0.000 0.582 47 L N 0.388 121.658 121.223 0.078 0.000 2.616 47 L HA 0.112 4.456 4.340 0.008 0.000 0.229 47 L C 0.936 177.856 176.870 0.083 0.000 1.110 47 L CA 0.484 55.369 54.840 0.076 0.000 0.884 47 L CB 0.165 42.245 42.059 0.036 0.000 1.115 47 L HN 0.080 nan 8.230 nan 0.000 0.481 48 Q N 0.292 120.083 119.800 -0.015 0.000 2.368 48 Q HA 0.095 4.440 4.340 0.008 0.000 0.237 48 Q C 0.192 176.004 176.000 -0.313 0.000 0.987 48 Q CA -0.264 55.466 55.803 -0.123 0.000 0.896 48 Q CB 0.743 29.390 28.738 -0.152 0.000 1.241 48 Q HN 0.124 nan 8.270 nan 0.000 0.485 49 E N -0.380 119.369 120.200 -0.751 0.000 2.529 49 E HA -0.011 4.343 4.350 0.008 0.000 0.259 49 E C 0.447 176.774 176.600 -0.455 0.000 0.966 49 E CA 1.059 56.770 56.400 -1.149 0.000 0.937 49 E CB -0.086 29.034 29.700 -0.967 0.000 0.923 49 E HN 0.775 nan 8.360 nan 0.000 0.468 50 G N 2.936 111.564 108.800 -0.286 0.000 2.238 50 G HA2 -0.284 3.681 3.960 0.008 0.000 0.217 50 G HA3 -0.284 3.681 3.960 0.008 0.000 0.217 50 G C 0.148 175.029 174.900 -0.032 0.000 0.996 50 G CA 0.175 45.210 45.100 -0.108 0.000 0.632 50 G HN 0.882 nan 8.290 nan 0.000 0.503 51 S N -0.203 115.490 115.700 -0.011 0.000 2.646 51 S HA 0.685 5.159 4.470 0.008 0.000 0.276 51 S C 1.451 176.099 174.600 0.080 0.000 1.222 51 S CA 0.085 58.311 58.200 0.042 0.000 1.014 51 S CB 2.182 65.420 63.200 0.063 0.000 0.991 51 S HN 0.710 nan 8.310 nan 0.000 0.533 52 V N 1.860 121.774 119.914 -0.000 0.000 2.343 52 V HA -0.164 3.961 4.120 0.008 0.000 0.247 52 V C 2.733 178.851 176.094 0.041 0.000 1.051 52 V CA 2.521 64.747 62.300 -0.123 0.000 1.036 52 V CB -1.502 30.094 31.823 -0.379 0.000 0.654 52 V HN 1.053 nan 8.190 nan 0.000 0.451 53 T N -1.025 113.596 114.554 0.113 0.000 2.720 53 T HA -0.262 4.092 4.350 0.008 0.000 0.268 53 T C 1.738 176.568 174.700 0.216 0.000 1.037 53 T CA 2.151 64.385 62.100 0.224 0.000 1.144 53 T CB -0.409 68.546 68.868 0.144 0.000 0.864 53 T HN 0.590 nan 8.240 nan 0.000 0.444 54 Y N 1.847 122.176 120.300 0.048 0.000 2.181 54 Y HA -0.074 4.480 4.550 0.007 0.000 0.288 54 Y C 2.523 178.430 175.900 0.013 0.000 1.146 54 Y CA 1.056 59.162 58.100 0.010 0.000 1.164 54 Y CB -0.520 37.930 38.460 -0.016 0.000 0.982 54 Y HN 0.192 nan 8.280 nan 0.000 0.515 55 A N 0.228 123.190 122.820 0.236 0.000 1.902 55 A HA -0.170 4.155 4.320 0.008 0.000 0.217 55 A C 2.236 179.839 177.584 0.032 0.000 1.181 55 A CA 1.918 54.064 52.037 0.182 0.000 0.623 55 A CB -1.055 18.137 19.000 0.322 0.000 0.818 55 A HN 0.582 nan 8.150 nan 0.000 0.443 56 I N -0.399 120.170 120.570 -0.001 0.000 2.252 56 I HA -0.248 3.927 4.170 0.008 0.000 0.245 56 I C 2.276 178.167 176.117 -0.377 0.000 1.102 56 I CA 1.243 62.394 61.300 -0.249 0.000 1.385 56 I CB -0.305 37.394 38.000 -0.502 0.000 1.064 56 I HN 0.299 nan 8.210 nan 0.000 0.414 57 I N 0.309 120.724 120.570 -0.259 0.000 2.208 57 I HA -0.318 3.856 4.170 0.008 0.000 0.245 57 I C 2.589 178.524 176.117 -0.302 0.000 1.097 57 I CA 1.191 62.334 61.300 -0.262 0.000 1.363 57 I CB -0.420 37.445 38.000 -0.225 0.000 1.051 57 I HN 0.319 nan 8.210 nan 0.000 0.413 58 Q N 0.502 120.104 119.800 -0.331 0.000 2.124 58 Q HA -0.181 4.163 4.340 0.008 0.000 0.202 58 Q C 2.051 177.942 176.000 -0.182 0.000 0.977 58 Q CA 1.285 56.927 55.803 -0.269 0.000 0.850 58 Q CB -0.370 28.233 28.738 -0.226 0.000 0.901 58 Q HN 0.550 nan 8.270 nan 0.000 0.429 59 E N 0.437 120.528 120.200 -0.182 0.000 2.112 59 E HA -0.018 4.336 4.350 0.008 0.000 0.190 59 E C 2.279 178.766 176.600 -0.188 0.000 0.979 59 E CA 0.318 56.622 56.400 -0.159 0.000 0.814 59 E CB -0.148 29.466 29.700 -0.142 0.000 0.762 59 E HN 0.339 nan 8.360 nan 0.000 0.460 60 L N 0.632 121.693 121.223 -0.270 0.000 2.131 60 L HA -0.136 4.209 4.340 0.008 0.000 0.210 60 L C 2.504 179.277 176.870 -0.161 0.000 1.092 60 L CA 0.646 55.333 54.840 -0.255 0.000 0.759 60 L CB -0.438 41.413 42.059 -0.347 0.000 0.903 60 L HN 0.087 nan 8.230 nan 0.000 0.435 61 L N -0.281 120.849 121.223 -0.155 0.000 2.187 61 L HA -0.222 4.122 4.340 0.008 0.000 0.213 61 L C 2.306 179.126 176.870 -0.084 0.000 1.100 61 L CA 1.290 56.062 54.840 -0.114 0.000 0.765 61 L CB -0.364 41.620 42.059 -0.126 0.000 0.904 61 L HN 0.265 nan 8.230 nan 0.000 0.437 62 K N -0.344 120.005 120.400 -0.084 0.000 2.400 62 K HA 0.095 4.419 4.320 0.008 0.000 0.194 62 K C 1.034 177.605 176.600 -0.048 0.000 1.033 62 K CA 0.240 56.491 56.287 -0.059 0.000 1.021 62 K CB 0.163 32.628 32.500 -0.057 0.000 0.808 62 K HN 0.270 nan 8.250 nan 0.000 0.505 63 G N 0.668 109.435 108.800 -0.055 0.000 2.488 63 G HA2 0.542 4.506 3.960 0.008 0.000 0.318 63 G HA3 0.542 4.506 3.960 0.008 0.000 0.318 63 G C -0.678 174.204 174.900 -0.029 0.000 1.188 63 G CA -0.658 44.419 45.100 -0.038 0.000 0.944 63 G HN 0.171 nan 8.290 nan 0.000 0.495 64 A N -0.614 122.196 122.820 -0.016 0.000 2.386 64 A HA 0.459 4.783 4.320 0.008 0.000 0.246 64 A C 0.853 178.433 177.584 -0.006 0.000 1.089 64 A CA 0.854 52.886 52.037 -0.009 0.000 0.790 64 A CB -0.137 18.862 19.000 -0.001 0.000 1.042 64 A HN 1.245 nan 8.150 nan 0.000 0.497 65 D N -1.254 119.146 120.400 -0.001 0.000 2.837 65 D HA -0.191 4.453 4.640 0.008 0.000 0.230 65 D C 1.095 177.395 176.300 -0.001 0.000 1.152 65 D CA 1.463 55.466 54.000 0.005 0.000 0.736 65 D CB -1.077 39.731 40.800 0.014 0.000 1.084 65 D HN 0.884 nan 8.370 nan 0.000 0.429 66 A N -0.466 122.345 122.820 -0.015 0.000 1.902 66 A HA -0.224 4.100 4.320 0.008 0.000 0.217 66 A C 2.005 179.579 177.584 -0.017 0.000 1.181 66 A CA 2.201 54.219 52.037 -0.032 0.000 0.623 66 A CB -0.425 18.546 19.000 -0.047 0.000 0.818 66 A HN 0.442 nan 8.150 nan 0.000 0.443 67 Q N -0.040 119.757 119.800 -0.004 0.000 2.045 67 Q HA -0.241 4.104 4.340 0.008 0.000 0.206 67 Q C 2.070 178.083 176.000 0.021 0.000 0.991 67 Q CA 2.550 58.358 55.803 0.009 0.000 0.851 67 Q CB -0.218 28.529 28.738 0.016 0.000 0.911 67 Q HN 0.525 nan 8.270 nan 0.000 0.418 68 K N 0.111 120.524 120.400 0.023 0.000 2.062 68 K HA -0.045 4.279 4.320 0.008 0.000 0.205 68 K C 1.792 178.423 176.600 0.050 0.000 1.051 68 K CA 1.524 57.832 56.287 0.034 0.000 0.941 68 K CB -0.024 32.496 32.500 0.033 0.000 0.719 68 K HN 0.148 nan 8.250 nan 0.000 0.440 69 K N 0.070 120.496 120.400 0.044 0.000 2.097 69 K HA -0.054 4.271 4.320 0.008 0.000 0.206 69 K C 2.100 178.747 176.600 0.080 0.000 1.049 69 K CA 1.634 57.959 56.287 0.064 0.000 0.933 69 K CB -0.191 32.325 32.500 0.026 0.000 0.717 69 K HN 0.172 nan 8.250 nan 0.000 0.442 70 I N 0.904 121.499 120.570 0.042 0.000 2.252 70 I HA -0.236 3.938 4.170 0.008 0.000 0.245 70 I C 2.586 178.770 176.117 0.113 0.000 1.102 70 I CA 1.105 62.454 61.300 0.083 0.000 1.385 70 I CB -0.175 37.837 38.000 0.021 0.000 1.064 70 I HN 0.256 nan 8.210 nan 0.000 0.414 71 E N 0.837 121.080 120.200 0.071 0.000 2.077 71 E HA -0.206 4.149 4.350 0.008 0.000 0.193 71 E C 2.249 178.882 176.600 0.055 0.000 0.989 71 E CA 1.656 58.085 56.400 0.049 0.000 0.800 71 E CB 0.122 29.840 29.700 0.031 0.000 0.746 71 E HN 0.361 nan 8.360 nan 0.000 0.452 72 S N 0.214 115.971 115.700 0.094 0.000 2.368 72 S HA -0.140 4.335 4.470 0.008 0.000 0.224 72 S C 1.511 176.213 174.600 0.170 0.000 1.029 72 S CA 1.146 59.417 58.200 0.119 0.000 0.988 72 S CB -0.451 62.833 63.200 0.140 0.000 0.838 72 S HN 0.431 nan 8.310 nan 0.000 0.462 73 F N 2.174 122.154 119.950 0.050 0.000 2.075 73 F HA -0.118 4.414 4.527 0.007 0.000 0.297 73 F C 1.891 177.657 175.800 -0.056 0.000 1.113 73 F CA 1.373 59.372 58.000 -0.003 0.000 1.218 73 F CB -0.242 38.701 39.000 -0.095 0.000 0.984 73 F HN 0.074 nan 8.300 nan 0.000 0.472 74 L N 0.374 121.365 121.223 -0.385 0.000 2.093 74 L HA -0.206 4.138 4.340 0.008 0.000 0.208 74 L C 2.512 179.238 176.870 -0.240 0.000 1.085 74 L CA 1.338 55.908 54.840 -0.450 0.000 0.755 74 L CB -0.662 41.294 42.059 -0.172 0.000 0.904 74 L HN 0.145 nan 8.230 nan 0.000 0.435 75 K N -0.067 120.263 120.400 -0.116 0.000 2.009 75 K HA -0.161 4.164 4.320 0.008 0.000 0.210 75 K C 2.089 178.659 176.600 -0.050 0.000 1.049 75 K CA 1.549 57.794 56.287 -0.070 0.000 0.929 75 K CB -0.482 31.999 32.500 -0.031 0.000 0.714 75 K HN 0.407 nan 8.250 nan 0.000 0.440 76 G N 0.768 109.564 108.800 -0.007 0.000 2.402 76 G HA2 -0.223 3.742 3.960 0.008 0.000 0.216 76 G HA3 -0.223 3.742 3.960 0.008 0.000 0.216 76 G C 1.611 176.553 174.900 0.069 0.000 1.162 76 G CA 0.910 46.053 45.100 0.072 0.000 0.777 76 G HN 0.366 nan 8.290 nan 0.000 0.539 77 A N 0.713 123.494 122.820 -0.065 0.000 1.902 77 A HA 0.043 4.367 4.320 0.008 0.000 0.217 77 A C 2.403 179.944 177.584 -0.072 0.000 1.181 77 A CA 1.314 53.288 52.037 -0.106 0.000 0.623 77 A CB -0.347 18.273 19.000 -0.634 0.000 0.818 77 A HN 0.380 nan 8.150 nan 0.000 0.443 78 I N -0.689 119.819 120.570 -0.103 0.000 2.163 78 I HA -0.237 3.938 4.170 0.008 0.000 0.240 78 I C 2.561 178.690 176.117 0.019 0.000 1.081 78 I CA 1.835 63.114 61.300 -0.034 0.000 1.353 78 I CB -0.238 37.731 38.000 -0.051 0.000 1.054 78 I HN 0.360 nan 8.210 nan 0.000 0.407 79 K N 0.797 121.198 120.400 0.001 0.000 2.057 79 K HA -0.165 4.160 4.320 0.008 0.000 0.207 79 K C 1.664 178.292 176.600 0.047 0.000 1.049 79 K CA 1.617 57.918 56.287 0.023 0.000 0.931 79 K CB 0.070 32.572 32.500 0.002 0.000 0.714 79 K HN 0.281 nan 8.250 nan 0.000 0.440 80 N N -0.617 118.105 118.700 0.037 0.000 2.388 80 N HA -0.006 4.738 4.740 0.008 0.000 0.176 80 N C 1.315 176.837 175.510 0.020 0.000 1.062 80 N CA 0.626 53.692 53.050 0.027 0.000 0.895 80 N CB 0.934 39.434 38.487 0.021 0.000 1.018 80 N HN 0.034 nan 8.380 nan 0.000 0.456 81 V N 0.162 120.093 119.914 0.028 0.000 3.054 81 V HA 0.212 4.337 4.120 0.008 0.000 0.227 81 V C 1.992 178.073 176.094 -0.022 0.000 1.252 81 V CA 0.049 62.355 62.300 0.010 0.000 1.279 81 V CB 0.188 32.040 31.823 0.048 0.000 1.118 81 V HN -0.059 nan 8.190 nan 0.000 0.504 82 I N 0.483 121.040 120.570 -0.020 0.000 2.193 82 I HA -0.198 3.977 4.170 0.008 0.000 0.240 82 I C 2.608 178.707 176.117 -0.030 0.000 1.084 82 I CA 2.223 63.483 61.300 -0.065 0.000 1.365 82 I CB -0.438 37.547 38.000 -0.025 0.000 1.064 82 I HN 0.445 nan 8.210 nan 0.000 0.410 83 H N 1.667 120.710 119.070 -0.045 0.000 2.353 83 H HA -0.086 4.474 4.556 0.008 0.000 0.300 83 H C -0.797 174.516 175.328 -0.026 0.000 1.090 83 H CA 1.804 57.837 56.048 -0.025 0.000 1.327 83 H CB -1.159 28.594 29.762 -0.015 0.000 1.383 83 H HN 0.087 nan 8.280 nan 0.000 0.508 84 P HA -0.071 nan 4.420 nan 0.000 0.217 84 P C 1.665 178.883 177.300 -0.136 0.000 1.150 84 P CA 1.952 64.965 63.100 -0.145 0.000 0.832 84 P CB -0.404 31.267 31.700 -0.048 0.000 0.787 85 G N -0.313 108.420 108.800 -0.113 0.000 2.402 85 G HA2 -0.208 3.757 3.960 0.008 0.000 0.216 85 G HA3 -0.208 3.757 3.960 0.008 0.000 0.216 85 G C 1.636 176.465 174.900 -0.118 0.000 1.162 85 G CA 0.600 45.637 45.100 -0.105 0.000 0.777 85 G HN 0.138 nan 8.290 nan 0.000 0.539 86 V N 1.611 121.435 119.914 -0.149 0.000 2.295 86 V HA -0.155 3.969 4.120 0.008 0.000 0.246 86 V C 2.781 178.820 176.094 -0.093 0.000 1.049 86 V CA 1.190 63.438 62.300 -0.086 0.000 1.024 86 V CB -0.334 31.478 31.823 -0.019 0.000 0.648 86 V HN 0.264 nan 8.190 nan 0.000 0.447 87 I N 0.079 120.536 120.570 -0.188 0.000 2.361 87 I HA -0.201 3.974 4.170 0.008 0.000 0.251 87 I C 2.317 178.390 176.117 -0.072 0.000 1.133 87 I CA 1.632 62.838 61.300 -0.156 0.000 1.413 87 I CB -1.100 36.749 38.000 -0.251 0.000 1.073 87 I HN 0.371 nan 8.210 nan 0.000 0.424 88 K N 0.566 120.930 120.400 -0.060 0.000 2.418 88 K HA 0.042 4.366 4.320 0.008 0.000 0.195 88 K C 1.156 177.772 176.600 0.026 0.000 1.035 88 K CA 0.833 57.114 56.287 -0.009 0.000 1.003 88 K CB 0.161 32.656 32.500 -0.008 0.000 0.793 88 K HN 0.380 nan 8.250 nan 0.000 0.494 89 G N 1.140 109.948 108.800 0.014 0.000 2.130 89 G HA2 -0.204 3.760 3.960 0.008 0.000 0.216 89 G HA3 -0.204 3.760 3.960 0.008 0.000 0.216 89 G C -0.118 174.813 174.900 0.051 0.000 0.999 89 G CA -0.068 45.054 45.100 0.038 0.000 0.686 89 G HN 0.159 nan 8.290 nan 0.000 0.515 90 L N 1.517 122.758 121.223 0.031 0.000 2.461 90 L HA 0.381 4.726 4.340 0.008 0.000 0.272 90 L C 1.720 178.611 176.870 0.036 0.000 1.197 90 L CA 0.475 55.337 54.840 0.036 0.000 0.836 90 L CB 0.373 42.437 42.059 0.008 0.000 1.105 90 L HN 0.475 nan 8.230 nan 0.000 0.477 91 T N -0.941 113.636 114.554 0.038 0.000 2.816 91 T HA 0.209 4.563 4.350 0.008 0.000 0.282 91 T C -1.865 172.894 174.700 0.098 0.000 0.993 91 T CA -1.661 60.467 62.100 0.048 0.000 0.994 91 T CB 1.173 70.032 68.868 -0.015 0.000 1.025 91 T HN 0.349 nan 8.240 nan 0.000 0.529 92 P HA -0.091 nan 4.420 nan 0.000 0.216 92 P C 1.411 178.758 177.300 0.078 0.000 1.150 92 P CA 0.927 64.156 63.100 0.215 0.000 0.837 92 P CB -0.054 31.696 31.700 0.083 0.000 0.786 93 N N -0.240 118.450 118.700 -0.017 0.000 2.084 93 N HA -0.156 4.588 4.740 0.008 0.000 0.190 93 N C 1.646 177.124 175.510 -0.054 0.000 1.030 93 N CA 1.302 54.304 53.050 -0.081 0.000 0.849 93 N CB -0.625 37.741 38.487 -0.202 0.000 1.012 93 N HN 0.348 nan 8.380 nan 0.000 0.423 94 E N 0.527 120.696 120.200 -0.051 0.000 2.072 94 E HA -0.036 4.318 4.350 0.008 0.000 0.191 94 E C 2.064 178.729 176.600 0.108 0.000 0.985 94 E CA 0.555 56.982 56.400 0.046 0.000 0.801 94 E CB -0.056 29.688 29.700 0.074 0.000 0.750 94 E HN 0.328 nan 8.360 nan 0.000 0.452 95 I N 1.564 122.146 120.570 0.021 0.000 2.226 95 I HA -0.261 3.913 4.170 0.008 0.000 0.245 95 I C 1.996 178.121 176.117 0.013 0.000 1.100 95 I CA 0.641 61.917 61.300 -0.040 0.000 1.374 95 I CB -0.269 37.578 38.000 -0.256 0.000 1.057 95 I HN 0.103 nan 8.210 nan 0.000 0.413 96 N N 0.430 119.157 118.700 0.045 0.000 2.104 96 N HA -0.258 4.487 4.740 0.008 0.000 0.190 96 N C 1.529 177.062 175.510 0.038 0.000 1.024 96 N CA 1.418 54.480 53.050 0.020 0.000 0.853 96 N CB -0.487 38.007 38.487 0.012 0.000 1.008 96 N HN 0.559 nan 8.380 nan 0.000 0.424 97 W N 1.885 123.128 121.300 -0.095 0.000 2.355 97 W HA -0.137 4.523 4.660 0.001 0.000 0.309 97 W C 1.124 177.607 176.519 -0.059 0.000 1.206 97 W CA 0.850 58.148 57.345 -0.079 0.000 1.284 97 W CB -0.113 29.353 29.460 0.010 0.000 1.145 97 W HN 0.075 nan 8.180 nan 0.000 0.502 98 N N 0.625 119.296 118.700 -0.048 0.000 2.223 98 N HA -0.158 4.587 4.740 0.008 0.000 0.185 98 N C 1.676 177.105 175.510 -0.134 0.000 1.016 98 N CA 1.776 54.736 53.050 -0.150 0.000 0.863 98 N CB -0.885 37.590 38.487 -0.019 0.000 0.983 98 N HN 0.061 nan 8.380 nan 0.000 0.429 99 V N 1.348 121.230 119.914 -0.053 0.000 2.307 99 V HA -0.169 3.955 4.120 0.008 0.000 0.245 99 V C 2.408 178.531 176.094 0.048 0.000 1.045 99 V CA 1.746 64.092 62.300 0.077 0.000 1.024 99 V CB -1.045 30.826 31.823 0.080 0.000 0.651 99 V HN 0.282 nan 8.190 nan 0.000 0.449 100 A N -0.291 122.410 122.820 -0.199 0.000 1.908 100 A HA -0.271 4.054 4.320 0.008 0.000 0.218 100 A C 2.309 179.654 177.584 -0.399 0.000 1.181 100 A CA 2.126 53.971 52.037 -0.319 0.000 0.627 100 A CB -0.470 18.202 19.000 -0.547 0.000 0.818 100 A HN 0.539 nan 8.150 nan 0.000 0.445 101 K N -0.637 119.391 120.400 -0.621 0.000 2.097 101 K HA -0.030 4.295 4.320 0.008 0.000 0.205 101 K C 2.218 178.696 176.600 -0.204 0.000 1.050 101 K CA 1.059 57.068 56.287 -0.463 0.000 0.938 101 K CB -0.273 31.865 32.500 -0.603 0.000 0.718 101 K HN 0.454 nan 8.250 nan 0.000 0.442 102 A N 0.214 122.924 122.820 -0.184 0.000 2.066 102 A HA -0.093 4.232 4.320 0.008 0.000 0.218 102 A C 0.407 177.680 177.584 -0.519 0.000 1.157 102 A CA 0.969 52.825 52.037 -0.302 0.000 0.670 102 A CB -0.117 18.718 19.000 -0.275 0.000 0.804 102 A HN 0.290 nan 8.150 nan 0.000 0.453 103 Y N -0.807 119.514 120.300 0.036 0.000 2.470 103 Y HA 0.262 4.816 4.550 0.007 0.000 0.352 103 Y C -1.768 174.178 175.900 0.077 0.000 0.967 103 Y CA -2.002 56.135 58.100 0.061 0.000 1.121 103 Y CB 0.856 39.450 38.460 0.223 0.000 1.149 103 Y HN 0.210 nan 8.280 nan 0.000 0.641 104 P HA -0.221 nan 4.420 nan 0.000 0.220 104 P C 1.162 178.505 177.300 0.073 0.000 1.148 104 P CA 1.532 64.723 63.100 0.151 0.000 0.803 104 P CB 0.436 32.169 31.700 0.054 0.000 0.782 105 E N -0.765 119.413 120.200 -0.037 0.000 2.338 105 E HA -0.176 4.179 4.350 0.008 0.000 0.197 105 E C 0.792 177.373 176.600 -0.032 0.000 1.007 105 E CA 1.160 57.486 56.400 -0.124 0.000 0.849 105 E CB -0.692 28.825 29.700 -0.305 0.000 0.774 105 E HN 0.291 nan 8.360 nan 0.000 0.506 106 Y N -1.122 119.236 120.300 0.098 0.000 2.430 106 Y HA 0.309 4.863 4.550 0.008 0.000 0.248 106 Y C -0.259 175.715 175.900 0.123 0.000 1.108 106 Y CA -0.740 57.379 58.100 0.031 0.000 1.264 106 Y CB 0.415 38.809 38.460 -0.109 0.000 1.172 106 Y HN -0.017 nan 8.280 nan 0.000 0.520 107 Y N 1.006 121.427 120.300 0.202 0.000 2.307 107 Y HA 0.288 4.841 4.550 0.005 0.000 0.323 107 Y C -0.503 175.542 175.900 0.240 0.000 1.100 107 Y CA -1.430 56.782 58.100 0.186 0.000 1.140 107 Y CB 0.979 39.547 38.460 0.179 0.000 1.159 107 Y HN -0.066 nan 8.280 nan 0.000 0.436 108 E N 6.383 126.563 120.200 -0.032 0.000 2.290 108 E HA 0.208 4.562 4.350 0.008 0.000 0.277 108 E C -1.110 175.593 176.600 0.172 0.000 1.035 108 E CA -0.107 56.306 56.400 0.022 0.000 0.873 108 E CB 0.444 30.101 29.700 -0.071 0.000 1.029 108 E HN 0.767 nan 8.360 nan 0.000 0.419 109 H N 1.884 121.039 119.070 0.141 0.000 3.037 109 H HA 0.345 4.906 4.556 0.009 0.000 0.355 109 H C -0.917 174.530 175.328 0.199 0.000 1.263 109 H CA -0.985 55.201 56.048 0.230 0.000 1.129 109 H CB 0.618 30.614 29.762 0.390 0.000 1.861 109 H HN 0.437 nan 8.280 nan 0.000 0.546 110 E N 1.346 121.707 120.200 0.268 0.000 2.342 110 E HA 0.162 4.517 4.350 0.008 0.000 0.257 110 E C 0.024 176.843 176.600 0.364 0.000 1.150 110 E CA -0.912 55.605 56.400 0.194 0.000 0.926 110 E CB 1.535 31.329 29.700 0.156 0.000 1.074 110 E HN 0.572 nan 8.360 nan 0.000 0.449 111 K N 0.447 120.997 120.400 0.251 0.000 2.138 111 K HA 0.213 4.537 4.320 0.008 0.000 0.251 111 K C -0.121 176.665 176.600 0.309 0.000 1.015 111 K CA -0.700 55.779 56.287 0.321 0.000 0.917 111 K CB 0.439 33.045 32.500 0.178 0.000 1.021 111 K HN 0.247 nan 8.250 nan 0.000 0.485 112 L N 2.978 124.407 121.223 0.344 0.000 2.534 112 L HA 0.120 4.465 4.340 0.008 0.000 0.271 112 L C -2.136 174.785 176.870 0.085 0.000 1.178 112 L CA -1.046 53.884 54.840 0.150 0.000 0.907 112 L CB -0.143 42.027 42.059 0.184 0.000 1.164 112 L HN 0.640 nan 8.230 nan 0.000 0.482 113 P HA 0.059 nan 4.420 nan 0.000 0.272 113 P C -1.161 176.158 177.300 0.032 0.000 1.240 113 P CA -0.397 62.727 63.100 0.040 0.000 0.791 113 P CB 0.498 32.218 31.700 0.033 0.000 0.978 114 D N 0.925 121.341 120.400 0.027 0.000 2.365 114 D HA 0.230 4.875 4.640 0.008 0.000 0.237 114 D C -0.968 175.348 176.300 0.026 0.000 1.190 114 D CA -0.079 53.931 54.000 0.015 0.000 0.867 114 D CB -0.105 40.699 40.800 0.006 0.000 1.050 114 D HN -0.083 nan 8.370 nan 0.000 0.491 115 V N 3.671 123.610 119.914 0.042 0.000 2.487 115 V HA 0.381 4.506 4.120 0.008 0.000 0.298 115 V C 0.335 176.491 176.094 0.103 0.000 1.028 115 V CA -0.778 61.571 62.300 0.082 0.000 0.860 115 V CB 2.092 33.992 31.823 0.129 0.000 0.991 115 V HN 0.471 nan 8.190 nan 0.000 0.427 116 T N 5.420 120.030 114.554 0.094 0.000 2.767 116 T HA 0.620 4.974 4.350 0.008 0.000 0.284 116 T C -0.915 173.923 174.700 0.229 0.000 0.973 116 T CA -0.108 62.059 62.100 0.111 0.000 0.996 116 T CB 0.791 69.667 68.868 0.014 0.000 0.927 116 T HN 0.488 nan 8.240 nan 0.000 0.456 117 F N 1.897 121.938 119.950 0.153 0.000 2.579 117 F HA 0.527 5.056 4.527 0.005 0.000 0.325 117 F C 0.723 176.632 175.800 0.181 0.000 1.162 117 F CA -0.301 57.833 58.000 0.224 0.000 0.946 117 F CB 1.039 40.200 39.000 0.268 0.000 1.211 117 F HN 0.805 nan 8.300 nan 0.000 0.447 118 G N 3.642 112.277 108.800 -0.275 0.000 2.305 118 G HA2 0.052 4.017 3.960 0.008 0.000 0.287 118 G HA3 0.052 4.017 3.960 0.008 0.000 0.287 118 G C 1.043 175.950 174.900 0.011 0.000 1.036 118 G CA 0.587 45.566 45.100 -0.201 0.000 0.887 118 G HN 2.283 nan 8.290 nan 0.000 0.505 119 G N -2.147 106.671 108.800 0.030 0.000 2.153 119 G HA2 -0.057 3.908 3.960 0.008 0.000 0.252 119 G HA3 -0.057 3.908 3.960 0.008 0.000 0.252 119 G C 0.197 175.212 174.900 0.193 0.000 0.994 119 G CA 0.734 45.879 45.100 0.075 0.000 0.698 119 G HN 1.898 nan 8.290 nan 0.000 0.521 120 F N 0.363 120.354 119.950 0.069 0.000 2.556 120 F HA 0.663 5.198 4.527 0.014 0.000 0.314 120 F C 0.089 175.966 175.800 0.127 0.000 1.106 120 F CA -1.464 56.598 58.000 0.103 0.000 0.911 120 F CB 1.476 40.550 39.000 0.124 0.000 1.190 120 F HN -0.008 nan 8.300 nan 0.000 0.448 121 K N 5.192 125.300 120.400 -0.486 0.000 2.312 121 K HA 0.416 4.740 4.320 0.008 0.000 0.287 121 K C -0.966 175.490 176.600 -0.239 0.000 1.062 121 K CA -0.422 55.696 56.287 -0.281 0.000 0.934 121 K CB 0.742 33.071 32.500 -0.284 0.000 1.027 121 K HN 0.567 nan 8.250 nan 0.000 0.478 122 V N 5.724 125.670 119.914 0.053 0.000 2.599 122 V HA 0.038 4.163 4.120 0.008 0.000 0.300 122 V C 0.661 176.752 176.094 -0.006 0.000 1.034 122 V CA 0.244 62.629 62.300 0.142 0.000 1.115 122 V CB 0.431 32.328 31.823 0.123 0.000 0.934 122 V HN 0.787 nan 8.190 nan 0.000 0.485 123 R N 3.201 123.719 120.500 0.030 0.000 2.643 123 R HA 0.418 4.763 4.340 0.008 0.000 0.272 123 R C -0.032 175.972 176.300 -0.495 0.000 0.995 123 R CA -0.662 55.372 56.100 -0.109 0.000 1.032 123 R CB 1.113 31.452 30.300 0.066 0.000 1.126 123 R HN 0.855 nan 8.270 nan 0.000 0.505 124 D N -0.603 119.538 120.400 -0.431 0.000 2.462 124 D HA -0.057 4.588 4.640 0.008 0.000 0.221 124 D C 0.665 176.909 176.300 -0.094 0.000 1.173 124 D CA -0.088 53.585 54.000 -0.545 0.000 0.831 124 D CB 0.218 40.982 40.800 -0.059 0.000 1.001 124 D HN 0.410 nan 8.370 nan 0.000 0.499 125 S N 0.296 115.944 115.700 -0.087 0.000 2.561 125 S HA -0.117 4.358 4.470 0.008 0.000 0.225 125 S C 0.780 175.377 174.600 -0.004 0.000 0.977 125 S CA -0.125 58.057 58.200 -0.031 0.000 0.926 125 S CB -0.666 62.492 63.200 -0.070 0.000 0.769 125 S HN 0.235 nan 8.310 nan 0.000 0.533 126 N N 1.833 120.555 118.700 0.037 0.000 2.714 126 N HA -0.213 4.532 4.740 0.008 0.000 0.250 126 N C 0.656 176.183 175.510 0.029 0.000 1.117 126 N CA 1.292 54.406 53.050 0.107 0.000 0.719 126 N CB -1.706 36.860 38.487 0.132 0.000 1.081 126 N HN 0.991 nan 8.380 nan 0.000 0.557 127 E N -0.555 119.576 120.200 -0.115 0.000 2.299 127 E HA -0.052 4.302 4.350 0.008 0.000 0.193 127 E C -0.134 176.264 176.600 -0.337 0.000 0.998 127 E CA 0.252 56.489 56.400 -0.273 0.000 0.851 127 E CB -0.023 29.416 29.700 -0.434 0.000 0.795 127 E HN 0.230 nan 8.360 nan 0.000 0.492 128 F N 2.308 122.283 119.950 0.042 0.000 2.420 128 F HA 0.366 4.896 4.527 0.005 0.000 0.352 128 F C 0.273 176.012 175.800 -0.102 0.000 1.108 128 F CA -0.444 57.505 58.000 -0.085 0.000 1.162 128 F CB 1.142 40.095 39.000 -0.079 0.000 1.118 128 F HN -0.257 nan 8.300 nan 0.000 0.510 129 K N 3.825 124.165 120.400 -0.101 0.000 2.221 129 K HA 0.651 4.976 4.320 0.008 0.000 0.258 129 K C -1.429 175.035 176.600 -0.227 0.000 0.944 129 K CA -0.535 55.741 56.287 -0.018 0.000 0.823 129 K CB 1.560 34.075 32.500 0.025 0.000 1.113 129 K HN 0.373 nan 8.250 nan 0.000 0.431 130 F N 1.372 121.416 119.950 0.156 0.000 2.540 130 F HA 0.388 4.919 4.527 0.006 0.000 0.317 130 F C -0.005 175.933 175.800 0.230 0.000 1.104 130 F CA -1.096 57.009 58.000 0.174 0.000 0.913 130 F CB 1.776 40.865 39.000 0.149 0.000 1.170 130 F HN 0.100 nan 8.300 nan 0.000 0.450 131 K N 0.802 121.448 120.400 0.411 0.000 2.258 131 K HA 0.272 4.597 4.320 0.008 0.000 0.284 131 K C 0.728 177.605 176.600 0.462 0.000 1.051 131 K CA -0.191 56.307 56.287 0.352 0.000 0.923 131 K CB 1.256 33.904 32.500 0.247 0.000 1.046 131 K HN 0.790 nan 8.250 nan 0.000 0.474 132 T N -1.655 113.099 114.554 0.333 0.000 3.081 132 T HA -0.054 4.301 4.350 0.008 0.000 0.250 132 T C 0.872 175.618 174.700 0.077 0.000 1.100 132 T CA 0.321 62.515 62.100 0.157 0.000 1.038 132 T CB -0.398 68.465 68.868 -0.009 0.000 0.962 132 T HN 0.693 nan 8.240 nan 0.000 0.516 133 N N 0.435 119.198 118.700 0.106 0.000 2.235 133 N HA 0.278 5.022 4.740 0.008 0.000 0.209 133 N C -0.557 174.980 175.510 0.044 0.000 1.122 133 N CA -0.466 52.578 53.050 -0.011 0.000 0.845 133 N CB 0.606 38.961 38.487 -0.220 0.000 1.004 133 N HN 0.196 nan 8.380 nan 0.000 0.499 134 V N 0.932 120.929 119.914 0.139 0.000 2.483 134 V HA 0.361 4.485 4.120 0.008 0.000 0.297 134 V C -0.900 175.317 176.094 0.206 0.000 1.027 134 V CA -0.633 61.751 62.300 0.140 0.000 0.855 134 V CB 1.420 33.328 31.823 0.141 0.000 0.995 134 V HN 0.239 nan 8.190 nan 0.000 0.424 135 Q N 2.309 122.193 119.800 0.140 0.000 2.323 135 Q HA 0.669 5.014 4.340 0.008 0.000 0.271 135 Q C -0.979 175.066 176.000 0.075 0.000 1.048 135 Q CA -0.561 55.314 55.803 0.120 0.000 0.792 135 Q CB 2.892 31.671 28.738 0.068 0.000 1.280 135 Q HN 0.713 nan 8.270 nan 0.000 0.441 136 T N 1.229 115.847 114.554 0.107 0.000 2.824 136 T HA 0.659 5.014 4.350 0.008 0.000 0.282 136 T C -0.562 174.211 174.700 0.122 0.000 0.993 136 T CA -0.528 61.642 62.100 0.116 0.000 0.967 136 T CB 1.460 70.386 68.868 0.097 0.000 0.960 136 T HN 0.456 nan 8.240 nan 0.000 0.441 137 S N 1.723 117.487 115.700 0.106 0.000 2.709 137 S HA 0.787 5.262 4.470 0.008 0.000 0.302 137 S C -0.930 173.805 174.600 0.226 0.000 1.127 137 S CA -0.815 57.454 58.200 0.116 0.000 0.905 137 S CB 1.183 64.393 63.200 0.016 0.000 1.151 137 S HN 0.586 nan 8.310 nan 0.000 0.510 138 I N 1.253 121.967 120.570 0.241 0.000 2.569 138 I HA 0.416 4.591 4.170 0.008 0.000 0.290 138 I C -1.599 174.560 176.117 0.070 0.000 1.088 138 I CA -0.290 61.049 61.300 0.065 0.000 1.047 138 I CB 1.959 39.952 38.000 -0.011 0.000 1.237 138 I HN 0.562 nan 8.210 nan 0.000 0.421 139 W N 7.534 128.673 121.300 -0.268 0.000 2.802 139 W HA 0.449 5.113 4.660 0.007 0.000 0.331 139 W C -2.259 174.183 176.519 -0.130 0.000 1.021 139 W CA -0.497 56.751 57.345 -0.161 0.000 1.259 139 W CB 1.652 31.101 29.460 -0.017 0.000 1.323 139 W HN 0.238 nan 8.180 nan 0.000 0.432 140 F N 3.637 123.315 119.950 -0.453 0.000 2.385 140 F HA 0.219 4.750 4.527 0.007 0.000 0.360 140 F C 0.873 176.381 175.800 -0.487 0.000 1.122 140 F CA -0.620 57.204 58.000 -0.293 0.000 1.090 140 F CB 1.431 40.312 39.000 -0.198 0.000 1.150 140 F HN 0.050 nan 8.300 nan 0.000 0.472 141 S N 4.111 119.836 115.700 0.041 0.000 2.523 141 S HA 0.342 4.817 4.470 0.008 0.000 0.275 141 S C 1.215 175.860 174.600 0.076 0.000 1.281 141 S CA -0.673 57.587 58.200 0.100 0.000 1.050 141 S CB 0.234 63.607 63.200 0.288 0.000 0.937 141 S HN 0.619 nan 8.310 nan 0.000 0.492 142 I N 1.672 122.280 120.570 0.064 0.000 3.793 142 I HA 0.377 4.552 4.170 0.008 0.000 0.315 142 I C -0.054 176.110 176.117 0.078 0.000 1.275 142 I CA -0.010 61.326 61.300 0.061 0.000 1.214 142 I CB -0.067 37.966 38.000 0.054 0.000 1.018 142 I HN 0.321 nan 8.210 nan 0.000 0.439 143 K N 2.014 122.477 120.400 0.105 0.000 2.449 143 K HA 0.387 4.712 4.320 0.008 0.000 0.257 143 K C -2.131 174.533 176.600 0.108 0.000 0.989 143 K CA -1.746 54.598 56.287 0.095 0.000 0.916 143 K CB 1.705 34.261 32.500 0.093 0.000 1.136 143 K HN -0.202 nan 8.250 nan 0.000 0.439 144 P HA -0.204 nan 4.420 nan 0.000 0.220 144 P C 0.105 177.473 177.300 0.113 0.000 1.144 144 P CA 1.264 64.425 63.100 0.101 0.000 0.800 144 P CB 0.316 32.061 31.700 0.074 0.000 0.772 145 E N -1.557 118.701 120.200 0.097 0.000 2.481 145 E HA 0.088 4.443 4.350 0.008 0.000 0.195 145 E C 0.339 177.007 176.600 0.114 0.000 1.047 145 E CA 0.232 56.690 56.400 0.096 0.000 0.867 145 E CB -0.312 29.430 29.700 0.070 0.000 0.858 145 E HN 0.151 nan 8.360 nan 0.000 0.513 146 L N 1.772 123.066 121.223 0.118 0.000 2.345 146 L HA 0.339 4.684 4.340 0.008 0.000 0.274 146 L C -0.518 176.423 176.870 0.120 0.000 0.999 146 L CA -1.360 53.526 54.840 0.076 0.000 0.849 146 L CB 0.282 42.357 42.059 0.026 0.000 1.220 146 L HN 0.036 nan 8.230 nan 0.000 0.422 150 S N -0.181 115.345 115.700 -0.291 0.000 2.383 150 S HA -0.239 4.236 4.470 0.008 0.000 0.229 150 S C 1.665 176.145 174.600 -0.200 0.000 1.030 150 S CA 1.547 59.614 58.200 -0.222 0.000 1.002 150 S CB -0.256 62.866 63.200 -0.130 0.000 0.829 150 S HN 0.657 nan 8.310 nan 0.000 0.467 151 K N 1.045 121.329 120.400 -0.194 0.000 2.032 151 K HA -0.229 4.096 4.320 0.008 0.000 0.209 151 K C 2.292 178.774 176.600 -0.197 0.000 1.048 151 K CA 1.815 58.008 56.287 -0.157 0.000 0.927 151 K CB -0.239 32.181 32.500 -0.133 0.000 0.712 151 K HN 0.318 nan 8.250 nan 0.000 0.441 152 Q N 0.576 120.171 119.800 -0.343 0.000 2.083 152 Q HA -0.093 4.252 4.340 0.008 0.000 0.198 152 Q C 2.118 177.951 176.000 -0.277 0.000 0.969 152 Q CA 1.578 57.144 55.803 -0.396 0.000 0.838 152 Q CB 0.004 28.264 28.738 -0.796 0.000 0.900 152 Q HN 0.411 nan 8.270 nan 0.000 0.436 153 Q N 0.087 119.686 119.800 -0.335 0.000 2.061 153 Q HA -0.185 4.159 4.340 0.008 0.000 0.204 153 Q C 1.841 177.878 176.000 0.063 0.000 0.984 153 Q CA 1.172 56.857 55.803 -0.196 0.000 0.846 153 Q CB -0.030 28.517 28.738 -0.318 0.000 0.902 153 Q HN 0.332 nan 8.270 nan 0.000 0.421 154 E N 0.403 120.595 120.200 -0.014 0.000 2.106 154 E HA -0.135 4.220 4.350 0.008 0.000 0.192 154 E C 1.952 178.575 176.600 0.037 0.000 0.984 154 E CA 1.023 57.440 56.400 0.028 0.000 0.806 154 E CB -0.208 29.489 29.700 -0.006 0.000 0.750 154 E HN 0.355 nan 8.360 nan 0.000 0.458 155 A N 1.305 124.129 122.820 0.007 0.000 1.902 155 A HA -0.147 4.178 4.320 0.008 0.000 0.217 155 A C 2.382 180.003 177.584 0.061 0.000 1.181 155 A CA 1.126 53.176 52.037 0.022 0.000 0.623 155 A CB -0.712 18.281 19.000 -0.011 0.000 0.818 155 A HN 0.180 nan 8.150 nan 0.000 0.443 156 L N -0.948 120.329 121.223 0.091 0.000 2.056 156 L HA -0.187 4.157 4.340 0.008 0.000 0.207 156 L C 2.592 179.529 176.870 0.112 0.000 1.078 156 L CA 1.652 56.571 54.840 0.132 0.000 0.749 156 L CB -0.425 41.778 42.059 0.240 0.000 0.901 156 L HN 0.361 nan 8.230 nan 0.000 0.433 157 K N -0.139 120.337 120.400 0.127 0.000 2.057 157 K HA -0.214 4.111 4.320 0.008 0.000 0.207 157 K C 2.250 178.881 176.600 0.052 0.000 1.049 157 K CA 1.327 57.653 56.287 0.066 0.000 0.931 157 K CB -0.165 32.384 32.500 0.082 0.000 0.714 157 K HN 0.092 nan 8.250 nan 0.000 0.440 158 R N 0.930 121.469 120.500 0.064 0.000 2.120 158 R HA -0.056 4.289 4.340 0.008 0.000 0.234 158 R C 2.206 178.570 176.300 0.106 0.000 1.123 158 R CA 1.253 57.392 56.100 0.064 0.000 0.975 158 R CB 0.095 30.432 30.300 0.062 0.000 0.866 158 R HN 0.084 nan 8.270 nan 0.000 0.446 159 R N -0.638 119.939 120.500 0.129 0.000 2.090 159 R HA -0.083 4.262 4.340 0.008 0.000 0.228 159 R C 2.256 178.672 176.300 0.194 0.000 1.110 159 R CA 1.337 57.556 56.100 0.199 0.000 0.973 159 R CB -0.117 30.274 30.300 0.152 0.000 0.869 159 R HN 0.037 nan 8.270 nan 0.000 0.440 160 R N 1.907 122.464 120.500 0.096 0.000 2.073 160 R HA -0.124 4.221 4.340 0.008 0.000 0.229 160 R C 1.978 178.285 176.300 0.012 0.000 1.120 160 R CA 2.122 58.251 56.100 0.048 0.000 0.967 160 R CB -0.356 29.938 30.300 -0.010 0.000 0.862 160 R HN 0.403 nan 8.270 nan 0.000 0.436 161 E N -0.041 120.152 120.200 -0.011 0.000 2.106 161 E HA -0.229 4.125 4.350 0.008 0.000 0.192 161 E C 1.946 178.471 176.600 -0.125 0.000 0.984 161 E CA 1.057 57.425 56.400 -0.053 0.000 0.806 161 E CB -0.336 29.340 29.700 -0.041 0.000 0.750 161 E HN 0.495 nan 8.360 nan 0.000 0.458 162 Q N -0.440 119.260 119.800 -0.167 0.000 2.079 162 Q HA -0.062 4.283 4.340 0.008 0.000 0.200 162 Q C -0.155 175.287 176.000 -0.930 0.000 0.974 162 Q CA 1.057 56.551 55.803 -0.515 0.000 0.840 162 Q CB 0.203 28.674 28.738 -0.444 0.000 0.898 162 Q HN 0.376 nan 8.270 nan 0.000 0.430 163 Y N -0.688 119.610 120.300 -0.003 0.000 2.402 163 Y HA 0.384 4.939 4.550 0.008 0.000 0.325 163 Y C -2.365 173.526 175.900 -0.016 0.000 1.009 163 Y CA -2.559 55.538 58.100 -0.005 0.000 1.278 163 Y CB 1.509 39.969 38.460 -0.001 0.000 1.105 163 Y HN 0.027 nan 8.280 nan 0.000 0.476 164 P HA 0.307 nan 4.420 nan 0.000 0.314 164 P C 0.260 177.594 177.300 0.057 0.000 1.306 164 P CA -0.699 62.429 63.100 0.046 0.000 0.782 164 P CB 1.044 32.746 31.700 0.005 0.000 1.337 165 G N -0.221 108.578 108.800 -0.003 0.000 3.458 165 G HA2 0.271 4.235 3.960 0.008 0.000 0.256 165 G HA3 0.271 4.235 3.960 0.008 0.000 0.256 165 G C 0.320 175.197 174.900 -0.038 0.000 0.938 165 G CA -0.169 44.920 45.100 -0.018 0.000 1.890 165 G HN 0.672 nan 8.290 nan 0.000 0.639 166 C N 0.446 119.748 119.300 0.002 0.000 2.601 166 C HA 0.638 5.102 4.460 0.008 0.000 0.409 166 C C 0.618 175.612 174.990 0.007 0.000 1.293 166 C CA -1.580 57.433 59.018 -0.009 0.000 2.101 166 C CB 0.716 28.473 27.740 0.028 0.000 2.639 166 C HN 0.515 nan 8.230 nan 0.000 0.592 167 K N 3.155 123.559 120.400 0.006 0.000 2.258 167 K HA 0.564 4.889 4.320 0.008 0.000 0.284 167 K C -0.919 175.698 176.600 0.027 0.000 1.051 167 K CA -0.280 56.014 56.287 0.012 0.000 0.923 167 K CB 0.365 32.871 32.500 0.011 0.000 1.046 167 K HN 0.833 nan 8.250 nan 0.000 0.474 168 I N 5.338 125.920 120.570 0.020 0.000 2.389 168 I HA 0.342 4.517 4.170 0.008 0.000 0.288 168 I C -0.244 175.884 176.117 0.018 0.000 0.999 168 I CA -0.844 60.473 61.300 0.028 0.000 1.129 168 I CB 1.722 39.741 38.000 0.031 0.000 1.288 168 I HN 0.506 nan 8.210 nan 0.000 0.444 169 R N 5.507 126.019 120.500 0.019 0.000 2.589 169 R HA 0.753 5.097 4.340 0.008 0.000 0.293 169 R C -1.389 174.933 176.300 0.036 0.000 0.963 169 R CA -0.965 55.139 56.100 0.007 0.000 0.905 169 R CB 2.425 32.699 30.300 -0.043 0.000 1.144 169 R HN 0.351 nan 8.270 nan 0.000 0.459 170 L N 3.541 124.800 121.223 0.060 0.000 2.406 170 L HA 0.500 4.845 4.340 0.008 0.000 0.272 170 L C -1.287 175.674 176.870 0.152 0.000 0.980 170 L CA -0.364 54.542 54.840 0.110 0.000 0.831 170 L CB 1.626 43.764 42.059 0.133 0.000 1.253 170 L HN 0.580 nan 8.230 nan 0.000 0.406 171 I N 6.094 126.750 120.570 0.143 0.000 2.365 171 I HA 0.404 4.579 4.170 0.008 0.000 0.291 171 I C -0.660 175.583 176.117 0.209 0.000 1.004 171 I CA -0.457 60.949 61.300 0.176 0.000 1.311 171 I CB 0.908 38.978 38.000 0.116 0.000 1.401 171 I HN 0.685 nan 8.210 nan 0.000 0.491 172 Y N 3.750 124.134 120.300 0.140 0.000 2.715 172 Y HA 0.696 5.251 4.550 0.007 0.000 0.331 172 Y C -0.978 175.185 175.900 0.438 0.000 1.197 172 Y CA -1.793 56.449 58.100 0.237 0.000 1.079 172 Y CB 1.275 39.874 38.460 0.233 0.000 1.298 172 Y HN 0.356 nan 8.280 nan 0.000 0.477 173 S N 0.596 116.368 115.700 0.120 0.000 2.596 173 S HA 0.381 4.856 4.470 0.008 0.000 0.318 173 S C 0.547 174.984 174.600 -0.270 0.000 1.097 173 S CA -0.049 58.043 58.200 -0.179 0.000 1.080 173 S CB 0.602 63.778 63.200 -0.039 0.000 0.991 173 S HN 1.066 nan 8.310 nan 0.000 0.471 174 S N 3.703 119.140 115.700 -0.439 0.000 2.402 174 S HA -0.118 4.356 4.470 0.008 0.000 0.229 174 S C 1.975 176.584 174.600 0.015 0.000 1.021 174 S CA 1.332 59.484 58.200 -0.081 0.000 0.974 174 S CB -0.772 62.405 63.200 -0.038 0.000 0.800 174 S HN 0.950 nan 8.310 nan 0.000 0.484 175 S N 2.131 117.809 115.700 -0.038 0.000 2.447 175 S HA 0.120 4.595 4.470 0.008 0.000 0.233 175 S C 1.719 176.323 174.600 0.007 0.000 1.006 175 S CA 0.711 58.900 58.200 -0.018 0.000 0.957 175 S CB -0.848 62.320 63.200 -0.053 0.000 0.773 175 S HN 0.553 nan 8.310 nan 0.000 0.507 176 L N 0.379 121.617 121.223 0.024 0.000 2.552 176 L HA 0.327 4.671 4.340 0.008 0.000 0.227 176 L C 0.330 177.264 176.870 0.105 0.000 1.146 176 L CA 0.281 55.153 54.840 0.054 0.000 0.858 176 L CB -0.271 41.828 42.059 0.068 0.000 0.969 176 L HN 0.288 nan 8.230 nan 0.000 0.451 177 L N 0.258 121.562 121.223 0.134 0.000 2.334 177 L HA 0.304 4.648 4.340 0.008 0.000 0.276 177 L C -0.099 176.843 176.870 0.120 0.000 1.014 177 L CA -0.972 53.966 54.840 0.164 0.000 0.815 177 L CB 1.528 43.734 42.059 0.245 0.000 1.268 177 L HN 0.110 nan 8.230 nan 0.000 0.428 178 N N 2.386 121.152 118.700 0.109 0.000 2.354 178 N HA 0.186 4.931 4.740 0.008 0.000 0.246 178 N C -2.273 173.290 175.510 0.088 0.000 1.285 178 N CA -1.462 51.639 53.050 0.084 0.000 0.925 178 N CB 0.045 38.575 38.487 0.072 0.000 1.174 178 N HN 0.181 nan 8.380 nan 0.000 0.478 179 P HA -0.155 nan 4.420 nan 0.000 0.215 179 P C 1.092 178.429 177.300 0.061 0.000 1.153 179 P CA 1.523 64.661 63.100 0.062 0.000 0.853 179 P CB 0.158 31.886 31.700 0.046 0.000 0.788 180 E N 0.080 120.316 120.200 0.061 0.000 2.077 180 E HA -0.153 4.201 4.350 0.008 0.000 0.193 180 E C 1.948 178.590 176.600 0.069 0.000 0.989 180 E CA 1.647 58.081 56.400 0.056 0.000 0.800 180 E CB -1.165 28.570 29.700 0.058 0.000 0.746 180 E HN 0.055 nan 8.360 nan 0.000 0.452 181 A N 0.462 123.347 122.820 0.108 0.000 1.933 181 A HA -0.196 4.129 4.320 0.008 0.000 0.218 181 A C 2.173 179.827 177.584 0.117 0.000 1.175 181 A CA 1.752 53.889 52.037 0.166 0.000 0.628 181 A CB -0.869 18.262 19.000 0.217 0.000 0.814 181 A HN 0.349 nan 8.150 nan 0.000 0.444 182 N N -0.202 118.568 118.700 0.118 0.000 2.120 182 N HA -0.130 4.614 4.740 0.008 0.000 0.188 182 N C 1.862 177.379 175.510 0.011 0.000 1.024 182 N CA 1.538 54.658 53.050 0.116 0.000 0.852 182 N CB -0.311 38.268 38.487 0.153 0.000 1.003 182 N HN 0.495 nan 8.380 nan 0.000 0.424 183 R N -0.016 120.485 120.500 0.001 0.000 2.081 183 R HA -0.045 4.300 4.340 0.008 0.000 0.235 183 R C 0.907 177.136 176.300 -0.117 0.000 1.131 183 R CA 0.850 56.928 56.100 -0.035 0.000 0.960 183 R CB -0.196 30.098 30.300 -0.010 0.000 0.856 183 R HN 0.486 nan 8.270 nan 0.000 0.436 187 A N 1.280 124.023 122.820 -0.127 0.000 1.898 187 A HA -0.117 4.208 4.320 0.008 0.000 0.216 187 A C 1.842 179.384 177.584 -0.070 0.000 1.181 187 A CA 1.527 53.511 52.037 -0.088 0.000 0.620 187 A CB -0.629 18.325 19.000 -0.078 0.000 0.819 187 A HN 0.324 nan 8.150 nan 0.000 0.442 188 F N 1.107 120.904 119.950 -0.255 0.000 2.095 188 F HA -0.131 4.400 4.527 0.007 0.000 0.298 188 F C 2.506 178.241 175.800 -0.110 0.000 1.104 188 F CA 1.478 59.373 58.000 -0.175 0.000 1.232 188 F CB -0.440 38.416 39.000 -0.241 0.000 0.987 188 F HN 0.244 nan 8.300 nan 0.000 0.475 189 A N 0.003 122.782 122.820 -0.069 0.000 1.902 189 A HA -0.215 4.109 4.320 0.008 0.000 0.217 189 A C 2.294 179.782 177.584 -0.160 0.000 1.181 189 A CA 1.824 53.788 52.037 -0.122 0.000 0.623 189 A CB -0.847 18.127 19.000 -0.043 0.000 0.818 189 A HN 0.489 nan 8.150 nan 0.000 0.443 190 K N -0.075 120.251 120.400 -0.124 0.000 2.026 190 K HA -0.186 4.139 4.320 0.008 0.000 0.208 190 K C 2.182 178.704 176.600 -0.130 0.000 1.048 190 K CA 1.820 58.046 56.287 -0.103 0.000 0.929 190 K CB -0.197 32.259 32.500 -0.073 0.000 0.713 190 K HN 0.426 nan 8.250 nan 0.000 0.439 191 K N -0.022 120.280 120.400 -0.164 0.000 2.097 191 K HA -0.144 4.181 4.320 0.008 0.000 0.206 191 K C 1.544 178.015 176.600 -0.215 0.000 1.049 191 K CA 1.382 57.568 56.287 -0.168 0.000 0.933 191 K CB 0.203 32.606 32.500 -0.160 0.000 0.717 191 K HN 0.153 nan 8.250 nan 0.000 0.442 192 Q N 0.251 119.851 119.800 -0.332 0.000 2.320 192 Q HA -0.000 4.344 4.340 0.008 0.000 0.201 192 Q C -0.362 175.523 176.000 -0.191 0.000 0.910 192 Q CA 0.107 55.717 55.803 -0.321 0.000 0.946 192 Q CB 0.079 28.477 28.738 -0.566 0.000 1.062 192 Q HN 0.461 nan 8.270 nan 0.000 0.503 193 N N 0.652 119.264 118.700 -0.148 0.000 2.738 193 N HA -0.193 4.552 4.740 0.008 0.000 0.249 193 N C -1.096 174.369 175.510 -0.074 0.000 1.047 193 N CA -0.080 52.916 53.050 -0.090 0.000 0.707 193 N CB -0.743 37.704 38.487 -0.067 0.000 0.937 193 N HN 0.230 nan 8.380 nan 0.000 0.545 194 I N 0.957 121.475 120.570 -0.085 0.000 2.377 194 I HA 0.109 4.284 4.170 0.008 0.000 0.293 194 I C 0.655 176.758 176.117 -0.024 0.000 0.987 194 I CA -0.504 60.770 61.300 -0.044 0.000 1.185 194 I CB 1.726 39.706 38.000 -0.033 0.000 1.341 194 I HN 0.086 nan 8.210 nan 0.000 0.455 195 S N 6.592 122.288 115.700 -0.008 0.000 2.455 195 S HA 0.318 4.792 4.470 0.008 0.000 0.278 195 S C -0.527 174.087 174.600 0.023 0.000 1.216 195 S CA -0.544 57.656 58.200 0.000 0.000 1.055 195 S CB 0.089 63.285 63.200 -0.007 0.000 0.939 195 S HN 0.341 nan 8.310 nan 0.000 0.494 196 L N 6.597 127.844 121.223 0.039 0.000 2.292 196 L HA 0.613 4.958 4.340 0.008 0.000 0.284 196 L C -0.675 176.284 176.870 0.148 0.000 1.065 196 L CA -0.009 54.886 54.840 0.092 0.000 0.806 196 L CB 1.164 43.255 42.059 0.055 0.000 1.175 196 L HN 0.648 nan 8.230 nan 0.000 0.431 197 I N 3.814 124.511 120.570 0.212 0.000 2.410 197 I HA 0.253 4.427 4.170 0.008 0.000 0.286 197 I C -0.813 175.444 176.117 0.234 0.000 1.009 197 I CA -0.669 60.730 61.300 0.167 0.000 1.111 197 I CB 1.722 39.758 38.000 0.061 0.000 1.262 197 I HN 0.442 nan 8.210 nan 0.000 0.443 198 D N 5.808 126.287 120.400 0.132 0.000 2.339 198 D HA 0.135 4.780 4.640 0.008 0.000 0.241 198 D C 0.806 177.101 176.300 -0.008 0.000 1.183 198 D CA -0.193 53.754 54.000 -0.089 0.000 0.859 198 D CB 1.237 41.972 40.800 -0.107 0.000 1.067 198 D HN 0.443 nan 8.370 nan 0.000 0.484 199 I N 3.421 124.018 120.570 0.045 0.000 2.567 199 I HA -0.209 3.966 4.170 0.008 0.000 0.257 199 I C 1.136 177.348 176.117 0.158 0.000 1.184 199 I CA 1.141 62.537 61.300 0.160 0.000 1.451 199 I CB 0.036 38.186 38.000 0.251 0.000 1.089 199 I HN 0.340 nan 8.210 nan 0.000 0.441 200 D N -0.086 120.331 120.400 0.027 0.000 2.219 200 D HA -0.033 4.612 4.640 0.008 0.000 0.205 200 D C 1.081 177.441 176.300 0.101 0.000 0.970 200 D CA 1.358 55.369 54.000 0.019 0.000 0.851 200 D CB -0.120 40.649 40.800 -0.052 0.000 0.943 200 D HN 0.481 nan 8.370 nan 0.000 0.488 201 S N -0.168 115.591 115.700 0.098 0.000 2.235 201 S HA 0.440 4.915 4.470 0.008 0.000 0.152 201 S C -0.498 174.123 174.600 0.036 0.000 1.649 201 S CA -0.825 57.425 58.200 0.083 0.000 1.277 201 S CB 0.476 63.699 63.200 0.038 0.000 1.299 201 S HN -0.176 nan 8.310 nan 0.000 0.388 202 V N 2.077 121.991 119.914 0.000 0.000 2.532 202 V HA 0.489 4.614 4.120 0.008 0.000 0.295 202 V C 0.168 176.095 176.094 -0.278 0.000 1.041 202 V CA -0.771 61.407 62.300 -0.204 0.000 0.926 202 V CB 1.882 33.457 31.823 -0.414 0.000 0.992 202 V HN 0.717 nan 8.190 nan 0.000 0.457 203 K N 2.808 123.090 120.400 -0.197 0.000 2.267 203 K HA 0.569 4.893 4.320 0.008 0.000 0.282 203 K C -0.600 175.882 176.600 -0.196 0.000 1.078 203 K CA 0.038 56.234 56.287 -0.153 0.000 0.903 203 K CB 0.868 33.320 32.500 -0.081 0.000 1.111 203 K HN 0.860 nan 8.250 nan 0.000 0.475 204 T N 2.054 116.481 114.554 -0.212 0.000 2.957 204 T HA 0.163 4.518 4.350 0.008 0.000 0.336 204 T C -0.967 173.690 174.700 -0.072 0.000 1.462 204 T CA -0.716 61.285 62.100 -0.165 0.000 1.073 204 T CB 1.167 69.881 68.868 -0.257 0.000 1.319 204 T HN 0.561 nan 8.240 nan 0.000 0.485 205 D N 1.722 122.107 120.400 -0.024 0.000 2.368 205 D HA 0.183 4.827 4.640 0.008 0.000 0.218 205 D C 0.706 177.028 176.300 0.036 0.000 1.112 205 D CA 0.147 54.157 54.000 0.016 0.000 0.834 205 D CB 0.625 41.433 40.800 0.013 0.000 0.953 205 D HN 0.425 nan 8.370 nan 0.000 0.505 206 S N 2.063 117.786 115.700 0.039 0.000 2.549 206 S HA 0.083 4.557 4.470 0.008 0.000 0.283 206 S C -1.204 173.446 174.600 0.083 0.000 1.320 206 S CA -1.061 57.177 58.200 0.063 0.000 1.058 206 S CB 1.259 64.503 63.200 0.073 0.000 0.882 206 S HN -0.051 nan 8.310 nan 0.000 0.498 207 P HA -0.051 nan 4.420 nan 0.000 0.225 207 P C 1.150 178.460 177.300 0.017 0.000 1.148 207 P CA 0.864 63.985 63.100 0.035 0.000 0.779 207 P CB -0.006 31.705 31.700 0.017 0.000 0.780 208 L N -2.591 118.655 121.223 0.038 0.000 2.395 208 L HA -0.075 4.269 4.340 0.008 0.000 0.218 208 L C 2.674 179.574 176.870 0.049 0.000 1.130 208 L CA 0.712 55.553 54.840 0.002 0.000 0.826 208 L CB -0.994 41.095 42.059 0.049 0.000 0.941 208 L HN -0.089 nan 8.230 nan 0.000 0.451 209 Y N 2.198 122.476 120.300 -0.037 0.000 2.145 209 Y HA -0.095 4.459 4.550 0.007 0.000 0.286 209 Y C -0.397 175.470 175.900 -0.056 0.000 1.145 209 Y CA 0.964 59.044 58.100 -0.034 0.000 1.148 209 Y CB -1.453 36.997 38.460 -0.016 0.000 0.981 209 Y HN 0.098 nan 8.280 nan 0.000 0.507 210 P HA -0.164 nan 4.420 nan 0.000 0.218 210 P C 1.818 179.012 177.300 -0.178 0.000 1.148 210 P CA 1.797 64.773 63.100 -0.207 0.000 0.822 210 P CB -0.173 31.473 31.700 -0.091 0.000 0.784 211 L N -1.545 119.584 121.223 -0.157 0.000 2.056 211 L HA -0.127 4.218 4.340 0.008 0.000 0.207 211 L C 2.467 179.241 176.870 -0.160 0.000 1.078 211 L CA 1.255 55.980 54.840 -0.192 0.000 0.749 211 L CB -0.860 40.917 42.059 -0.471 0.000 0.901 211 L HN -0.090 nan 8.230 nan 0.000 0.433 212 I N 0.011 120.479 120.570 -0.170 0.000 2.179 212 I HA -0.303 3.872 4.170 0.008 0.000 0.242 212 I C 2.576 178.551 176.117 -0.237 0.000 1.088 212 I CA 1.495 62.704 61.300 -0.151 0.000 1.357 212 I CB -0.280 37.685 38.000 -0.059 0.000 1.051 212 I HN 0.196 nan 8.210 nan 0.000 0.409 213 K N 0.724 120.935 120.400 -0.314 0.000 2.097 213 K HA -0.129 4.196 4.320 0.008 0.000 0.206 213 K C 2.239 178.677 176.600 -0.270 0.000 1.049 213 K CA 1.444 57.528 56.287 -0.338 0.000 0.933 213 K CB -0.237 32.005 32.500 -0.430 0.000 0.717 213 K HN 0.330 nan 8.250 nan 0.000 0.442 214 A N 1.699 124.385 122.820 -0.222 0.000 1.898 214 A HA -0.158 4.166 4.320 0.008 0.000 0.216 214 A C 1.953 179.300 177.584 -0.395 0.000 1.181 214 A CA 1.186 53.058 52.037 -0.274 0.000 0.620 214 A CB -0.234 18.694 19.000 -0.121 0.000 0.819 214 A HN 0.156 nan 8.150 nan 0.000 0.442 215 E N 0.163 120.289 120.200 -0.123 0.000 2.070 215 E HA -0.205 4.150 4.350 0.008 0.000 0.197 215 E C 2.040 178.549 176.600 -0.152 0.000 1.004 215 E CA 1.398 57.796 56.400 -0.004 0.000 0.805 215 E CB -0.411 29.359 29.700 0.116 0.000 0.744 215 E HN 0.686 nan 8.360 nan 0.000 0.451 216 L N 0.057 121.142 121.223 -0.230 0.000 2.131 216 L HA -0.048 4.297 4.340 0.008 0.000 0.206 216 L C 2.562 179.309 176.870 -0.205 0.000 1.087 216 L CA 0.824 55.515 54.840 -0.249 0.000 0.767 216 L CB -0.481 41.350 42.059 -0.380 0.000 0.917 216 L HN 0.036 nan 8.230 nan 0.000 0.441 217 A N 0.052 122.733 122.820 -0.231 0.000 2.019 217 A HA -0.149 4.175 4.320 0.008 0.000 0.219 217 A C 1.676 179.140 177.584 -0.200 0.000 1.164 217 A CA 1.465 53.381 52.037 -0.200 0.000 0.644 217 A CB -0.387 18.488 19.000 -0.209 0.000 0.805 217 A HN 0.426 nan 8.150 nan 0.000 0.449 218 N N -0.024 118.510 118.700 -0.276 0.000 2.276 218 N HA 0.197 4.941 4.740 0.008 0.000 0.212 218 N C -0.333 175.113 175.510 -0.107 0.000 1.127 218 N CA -0.024 52.871 53.050 -0.260 0.000 0.834 218 N CB 0.003 38.151 38.487 -0.564 0.000 1.014 218 N HN 0.430 nan 8.380 nan 0.000 0.491 219 L N 0.862 122.042 121.223 -0.072 0.000 2.540 219 L HA 0.154 4.499 4.340 0.008 0.000 0.276 219 L C 1.324 178.201 176.870 0.013 0.000 1.212 219 L CA 0.433 55.272 54.840 -0.003 0.000 0.893 219 L CB -0.253 41.802 42.059 -0.007 0.000 1.138 219 L HN 0.259 nan 8.230 nan 0.000 0.491 223 G N -0.031 108.930 108.800 0.267 0.000 2.572 223 G HA2 0.460 4.424 3.960 0.008 0.000 0.261 223 G HA3 0.460 4.424 3.960 0.008 0.000 0.261 223 G C -0.597 174.449 174.900 0.243 0.000 1.197 223 G CA -0.209 45.045 45.100 0.255 0.000 0.870 223 G HN 0.383 nan 8.290 nan 0.000 0.548 224 N N -0.243 118.588 118.700 0.219 0.000 2.425 224 N HA 0.407 5.151 4.740 0.008 0.000 0.289 224 N C -1.755 173.822 175.510 0.113 0.000 1.074 224 N CA -1.454 51.717 53.050 0.202 0.000 0.905 224 N CB 2.982 41.622 38.487 0.255 0.000 1.586 224 N HN 0.149 nan 8.380 nan 0.000 0.490 225 P HA -0.019 nan 4.420 nan 0.000 0.222 225 P C 0.762 178.113 177.300 0.084 0.000 1.153 225 P CA 0.685 63.835 63.100 0.083 0.000 0.798 225 P CB 0.269 31.989 31.700 0.033 0.000 0.796 226 A N 0.847 123.650 122.820 -0.028 0.000 1.933 226 A HA -0.018 4.306 4.320 0.008 0.000 0.218 226 A C 2.496 179.973 177.584 -0.179 0.000 1.175 226 A CA 1.988 53.904 52.037 -0.202 0.000 0.628 226 A CB -1.494 17.088 19.000 -0.697 0.000 0.814 226 A HN 0.227 nan 8.150 nan 0.000 0.444 227 A N -0.030 122.708 122.820 -0.136 0.000 1.902 227 A HA 0.161 4.486 4.320 0.008 0.000 0.217 227 A C 2.517 180.136 177.584 0.058 0.000 1.181 227 A CA 2.067 54.084 52.037 -0.034 0.000 0.623 227 A CB -1.060 17.967 19.000 0.046 0.000 0.818 227 A HN 1.053 nan 8.150 nan 0.000 0.443 228 A N -0.658 122.209 122.820 0.080 0.000 1.883 228 A HA -0.164 4.160 4.320 0.008 0.000 0.217 228 A C 2.512 180.249 177.584 0.254 0.000 1.186 228 A CA 2.371 54.464 52.037 0.093 0.000 0.624 228 A CB -1.084 17.856 19.000 -0.100 0.000 0.822 228 A HN 0.613 nan 8.150 nan 0.000 0.444 229 S N -0.436 115.444 115.700 0.301 0.000 2.368 229 S HA -0.203 4.271 4.470 0.008 0.000 0.225 229 S C 1.710 176.313 174.600 0.004 0.000 1.030 229 S CA 1.749 60.061 58.200 0.186 0.000 0.999 229 S CB -0.581 62.654 63.200 0.059 0.000 0.844 229 S HN 0.555 nan 8.310 nan 0.000 0.459 230 D N 1.258 121.647 120.400 -0.019 0.000 2.104 230 D HA -0.081 4.563 4.640 0.008 0.000 0.194 230 D C 1.929 178.272 176.300 0.071 0.000 0.994 230 D CA 1.179 55.161 54.000 -0.029 0.000 0.830 230 D CB -0.446 40.352 40.800 -0.003 0.000 0.959 230 D HN 0.406 nan 8.370 nan 0.000 0.452 231 L N 0.099 121.386 121.223 0.107 0.000 2.109 231 L HA -0.128 4.216 4.340 0.008 0.000 0.207 231 L C 2.606 179.570 176.870 0.156 0.000 1.086 231 L CA 0.484 55.417 54.840 0.156 0.000 0.760 231 L CB -0.278 41.810 42.059 0.048 0.000 0.910 231 L HN 0.113 nan 8.230 nan 0.000 0.437 232 C N 0.051 119.427 119.300 0.127 0.000 2.403 232 C HA -0.166 4.299 4.460 0.008 0.000 0.279 232 C C 2.720 177.745 174.990 0.058 0.000 1.269 232 C CA 0.737 59.867 59.018 0.186 0.000 1.774 232 C CB -1.157 26.765 27.740 0.304 0.000 1.993 232 C HN 0.434 nan 8.230 nan 0.000 0.496 233 R N -1.139 119.135 120.500 -0.378 0.000 2.328 233 R HA -0.107 4.238 4.340 0.008 0.000 0.207 233 R C 0.778 176.438 176.300 -1.067 0.000 1.056 233 R CA 0.951 56.366 56.100 -1.141 0.000 1.016 233 R CB -0.147 29.369 30.300 -1.306 0.000 0.872 233 R HN 0.686 nan 8.270 nan 0.000 0.471 234 W N 0.106 121.374 121.300 -0.053 0.000 2.653 234 W HA 0.361 5.026 4.660 0.008 0.000 0.391 234 W C -0.400 176.153 176.519 0.058 0.000 0.962 234 W CA -0.582 56.778 57.345 0.024 0.000 1.900 234 W CB 0.622 30.084 29.460 0.005 0.000 1.176 234 W HN -0.171 nan 8.180 nan 0.000 0.582 235 I N 2.925 123.609 120.570 0.189 0.000 2.312 235 I HA 0.179 4.353 4.170 0.008 0.000 0.290 235 I C -1.394 174.780 176.117 0.096 0.000 1.008 235 I CA -2.059 59.326 61.300 0.142 0.000 1.226 235 I CB 1.884 39.954 38.000 0.116 0.000 1.371 235 I HN -0.303 nan 8.210 nan 0.000 0.468 236 P HA -0.150 nan 4.420 nan 0.000 0.218 236 P C 0.963 178.246 177.300 -0.028 0.000 1.148 236 P CA 1.205 64.319 63.100 0.024 0.000 0.822 236 P CB 0.307 32.027 31.700 0.033 0.000 0.784 237 E N -1.103 119.072 120.200 -0.042 0.000 2.268 237 E HA -0.070 4.284 4.350 0.008 0.000 0.195 237 E C 1.836 178.361 176.600 -0.124 0.000 0.995 237 E CA 0.810 57.160 56.400 -0.082 0.000 0.836 237 E CB -0.668 28.971 29.700 -0.102 0.000 0.763 237 E HN 0.268 nan 8.360 nan 0.000 0.491 238 L N -1.416 119.732 121.223 -0.125 0.000 2.221 238 L HA 0.171 4.516 4.340 0.008 0.000 0.202 238 L C -0.002 176.510 176.870 -0.597 0.000 1.074 238 L CA 0.227 54.898 54.840 -0.282 0.000 0.795 238 L CB 0.292 42.272 42.059 -0.131 0.000 0.960 238 L HN 0.009 nan 8.230 nan 0.000 0.458 239 F N 1.135 120.909 119.950 -0.293 0.000 2.496 239 F HA 0.298 4.830 4.527 0.008 0.000 0.341 239 F C 0.564 176.040 175.800 -0.540 0.000 1.134 239 F CA -0.708 56.947 58.000 -0.575 0.000 0.968 239 F CB 0.960 39.325 39.000 -1.059 0.000 1.205 239 F HN 0.021 nan 8.300 nan 0.000 0.436 240 N N 1.835 120.392 118.700 -0.239 0.000 1.986 240 N HA 0.074 4.818 4.740 0.008 0.000 0.227 240 N C -0.614 174.896 175.510 -0.001 0.000 1.387 240 N CA -0.177 52.818 53.050 -0.093 0.000 0.810 240 N CB 1.323 39.774 38.487 -0.060 0.000 1.140 240 N HN 0.711 nan 8.380 nan 0.000 0.504 241 E N -0.258 119.956 120.200 0.024 0.000 2.416 241 E HA 0.493 4.848 4.350 0.008 0.000 0.280 241 E C 0.032 176.773 176.600 0.234 0.000 1.055 241 E CA -0.558 55.922 56.400 0.134 0.000 0.825 241 E CB 1.539 31.289 29.700 0.084 0.000 1.312 241 E HN 0.013 nan 8.360 nan 0.000 0.452 242 G N 0.310 109.305 108.800 0.325 0.000 2.569 242 G HA2 -0.248 3.717 3.960 0.008 0.000 0.259 242 G HA3 -0.248 3.717 3.960 0.008 0.000 0.259 242 G C -0.835 174.409 174.900 0.574 0.000 1.263 242 G CA -0.035 45.343 45.100 0.463 0.000 0.928 242 G HN 0.487 nan 8.290 nan 0.000 0.572 243 F N -0.545 119.603 119.950 0.332 0.000 2.508 243 F HA 0.587 5.119 4.527 0.008 0.000 0.325 243 F C 0.235 176.221 175.800 0.309 0.000 1.090 243 F CA -0.763 57.411 58.000 0.290 0.000 0.945 243 F CB 1.961 41.030 39.000 0.115 0.000 1.156 243 F HN 0.637 nan 8.300 nan 0.000 0.463 244 Y N 3.936 124.488 120.300 0.421 0.000 2.316 244 Y HA 0.549 5.103 4.550 0.007 0.000 0.331 244 Y C -0.804 175.127 175.900 0.051 0.000 1.083 244 Y CA -0.834 57.416 58.100 0.249 0.000 1.206 244 Y CB 0.885 39.321 38.460 -0.041 0.000 1.195 244 Y HN 0.330 nan 8.280 nan 0.000 0.497 245 V N 2.665 121.892 119.914 -1.146 0.000 2.760 245 V HA 0.419 4.544 4.120 0.008 0.000 0.309 245 V C -0.826 174.640 176.094 -1.046 0.000 1.077 245 V CA -1.212 60.489 62.300 -0.998 0.000 0.910 245 V CB 1.630 32.909 31.823 -0.907 0.000 1.008 245 V HN 0.718 nan 8.190 nan 0.000 0.424 246 D N 2.095 122.184 120.400 -0.518 0.000 2.525 246 D HA 0.073 4.718 4.640 0.008 0.000 0.235 246 D C 1.164 177.399 176.300 -0.108 0.000 1.137 246 D CA 0.620 54.552 54.000 -0.114 0.000 0.868 246 D CB 1.205 42.047 40.800 0.071 0.000 1.180 246 D HN 0.771 nan 8.370 nan 0.000 0.465 247 I N 1.640 122.220 120.570 0.016 0.000 2.315 247 I HA -0.299 3.876 4.170 0.008 0.000 0.251 247 I C 1.262 177.376 176.117 -0.005 0.000 1.125 247 I CA 1.501 62.811 61.300 0.017 0.000 1.392 247 I CB 0.210 38.267 38.000 0.095 0.000 1.065 247 I HN 0.369 nan 8.210 nan 0.000 0.424 248 D N 0.209 120.619 120.400 0.016 0.000 2.368 248 D HA 0.039 4.683 4.640 0.008 0.000 0.218 248 D C 0.510 176.828 176.300 0.029 0.000 1.112 248 D CA -0.108 53.900 54.000 0.014 0.000 0.834 248 D CB -0.519 40.293 40.800 0.019 0.000 0.953 248 D HN 0.264 nan 8.370 nan 0.000 0.505 249 L N 1.464 122.699 121.223 0.021 0.000 2.410 249 L HA 0.248 4.593 4.340 0.008 0.000 0.273 249 L C -1.966 174.965 176.870 0.102 0.000 1.144 249 L CA -1.422 53.452 54.840 0.057 0.000 0.863 249 L CB 0.204 42.287 42.059 0.040 0.000 1.140 249 L HN -0.205 nan 8.230 nan 0.000 0.463 250 P HA 0.139 nan 4.420 nan 0.000 0.274 250 P C -0.622 176.760 177.300 0.136 0.000 1.237 250 P CA -0.405 62.760 63.100 0.109 0.000 0.793 250 P CB 0.839 32.587 31.700 0.079 0.000 0.977 251 V N 1.812 121.778 119.914 0.087 0.000 2.439 251 V HA 0.150 4.275 4.120 0.008 0.000 0.282 251 V C 0.293 176.364 176.094 -0.039 0.000 1.039 251 V CA -0.194 62.075 62.300 -0.052 0.000 0.913 251 V CB 1.122 32.827 31.823 -0.196 0.000 0.983 251 V HN 0.513 nan 8.190 nan 0.000 0.460 252 D N 3.296 123.636 120.400 -0.099 0.000 2.393 252 D HA 0.123 4.768 4.640 0.008 0.000 0.232 252 D C 1.425 177.676 176.300 -0.083 0.000 1.192 252 D CA 0.235 54.199 54.000 -0.061 0.000 0.882 252 D CB 1.336 42.099 40.800 -0.061 0.000 1.038 252 D HN 0.608 nan 8.370 nan 0.000 0.499 253 S N 2.046 117.747 115.700 0.002 0.000 2.387 253 S HA -0.277 4.197 4.470 0.008 0.000 0.230 253 S C 1.932 176.529 174.600 -0.004 0.000 1.035 253 S CA 1.435 59.667 58.200 0.053 0.000 1.014 253 S CB -0.549 62.726 63.200 0.126 0.000 0.836 253 S HN 0.462 nan 8.310 nan 0.000 0.466 254 S N 1.817 117.504 115.700 -0.021 0.000 2.469 254 S HA 0.015 4.490 4.470 0.008 0.000 0.238 254 S C 1.545 176.108 174.600 -0.061 0.000 0.998 254 S CA 0.712 58.893 58.200 -0.032 0.000 0.957 254 S CB -0.445 62.740 63.200 -0.026 0.000 0.764 254 S HN 0.652 nan 8.310 nan 0.000 0.514 255 K N 0.388 120.730 120.400 -0.096 0.000 2.393 255 K HA 0.345 4.669 4.320 0.008 0.000 0.193 255 K C 0.062 176.567 176.600 -0.158 0.000 1.026 255 K CA -0.124 56.085 56.287 -0.130 0.000 1.064 255 K CB 0.070 32.470 32.500 -0.167 0.000 0.833 255 K HN 0.452 nan 8.250 nan 0.000 0.521 256 I N 2.351 122.828 120.570 -0.155 0.000 2.618 256 I HA -0.049 4.126 4.170 0.008 0.000 0.284 256 I C 0.170 176.202 176.117 -0.141 0.000 1.146 256 I CA -0.048 61.153 61.300 -0.166 0.000 1.425 256 I CB 0.689 38.621 38.000 -0.114 0.000 1.383 256 I HN -0.231 nan 8.210 nan 0.000 0.562 257 V N 7.060 126.874 119.914 -0.166 0.000 2.439 257 V HA 0.035 4.160 4.120 0.008 0.000 0.282 257 V C 1.255 177.170 176.094 -0.298 0.000 1.039 257 V CA -0.381 61.824 62.300 -0.158 0.000 0.913 257 V CB 1.449 33.215 31.823 -0.094 0.000 0.983 257 V HN 0.909 nan 8.190 nan 0.000 0.460 258 E N 3.890 123.953 120.200 -0.229 0.000 2.204 258 E HA -0.123 4.232 4.350 0.008 0.000 0.194 258 E C 1.700 178.094 176.600 -0.343 0.000 0.989 258 E CA 1.356 57.586 56.400 -0.283 0.000 0.824 258 E CB -0.087 29.543 29.700 -0.118 0.000 0.756 258 E HN 0.788 nan 8.360 nan 0.000 0.477 259 G N -0.126 108.555 108.800 -0.199 0.000 2.920 259 G HA2 -0.134 3.830 3.960 0.008 0.000 0.208 259 G HA3 -0.134 3.830 3.960 0.008 0.000 0.208 259 G C 0.039 174.947 174.900 0.014 0.000 1.159 259 G CA 0.335 45.394 45.100 -0.068 0.000 0.784 259 G HN 0.393 nan 8.290 nan 0.000 0.535 260 H N -1.013 118.077 119.070 0.033 0.000 2.861 260 H HA -0.167 4.394 4.556 0.008 0.000 0.289 260 H C 0.438 175.818 175.328 0.087 0.000 1.176 260 H CA 1.578 57.651 56.048 0.041 0.000 1.146 260 H CB -1.404 28.384 29.762 0.042 0.000 1.330 260 H HN 0.637 nan 8.280 nan 0.000 0.379 261 Q N 0.463 120.353 119.800 0.151 0.000 2.347 261 Q HA 0.650 4.994 4.340 0.008 0.000 0.271 261 Q C -0.356 175.746 176.000 0.170 0.000 1.064 261 Q CA -0.860 55.052 55.803 0.182 0.000 0.800 261 Q CB 2.136 30.961 28.738 0.146 0.000 1.304 261 Q HN 0.417 nan 8.270 nan 0.000 0.438 262 I N -0.700 120.021 120.570 0.252 0.000 3.206 262 I HA 0.788 4.963 4.170 0.008 0.000 0.313 262 I C -0.514 175.817 176.117 0.357 0.000 1.103 262 I CA -0.878 60.562 61.300 0.233 0.000 0.985 262 I CB 2.341 40.454 38.000 0.188 0.000 1.240 262 I HN 0.703 nan 8.210 nan 0.000 0.464 263 T N -0.676 114.065 114.554 0.312 0.000 2.864 263 T HA 0.929 5.283 4.350 0.008 0.000 0.289 263 T C -0.312 174.635 174.700 0.411 0.000 1.082 263 T CA -0.439 61.919 62.100 0.430 0.000 1.009 263 T CB 1.703 70.738 68.868 0.278 0.000 1.234 263 T HN 1.302 nan 8.240 nan 0.000 0.526 264 G N -1.421 107.723 108.800 0.573 0.000 2.600 264 G HA2 0.566 4.531 3.960 0.008 0.000 0.293 264 G HA3 0.566 4.531 3.960 0.008 0.000 0.293 264 G C 0.210 175.425 174.900 0.526 0.000 1.408 264 G CA -0.279 45.107 45.100 0.477 0.000 0.782 264 G HN 1.158 nan 8.290 nan 0.000 0.482 265 G N -1.350 107.698 108.800 0.414 0.000 3.126 265 G HA2 0.490 4.454 3.960 0.008 0.000 0.224 265 G HA3 0.490 4.454 3.960 0.008 0.000 0.224 265 G C 0.321 175.517 174.900 0.494 0.000 1.142 265 G CA 0.953 46.247 45.100 0.323 0.000 0.759 265 G HN 1.566 nan 8.290 nan 0.000 0.550 266 V N -3.965 116.116 119.914 0.278 0.000 3.078 266 V HA 0.650 4.774 4.120 0.008 0.000 0.311 266 V C -2.279 173.476 176.094 -0.564 0.000 1.138 266 V CA -2.175 60.023 62.300 -0.170 0.000 1.007 266 V CB 2.309 34.132 31.823 0.000 0.000 1.045 266 V HN -0.127 nan 8.190 nan 0.000 0.432 267 P HA 0.281 nan 4.420 nan 0.000 0.240 267 P C 0.241 177.466 177.300 -0.126 0.000 1.190 267 P CA 0.638 63.237 63.100 -0.835 0.000 0.781 267 P CB 0.531 31.661 31.700 -0.950 0.000 0.931 274 S N -1.466 113.822 115.700 -0.687 0.000 2.565 274 S HA 0.760 5.234 4.470 0.008 0.000 0.269 274 S C -1.391 173.118 174.600 -0.153 0.000 1.153 274 S CA -0.795 57.211 58.200 -0.323 0.000 0.835 274 S CB 1.698 64.846 63.200 -0.086 0.000 1.122 274 S HN 0.890 nan 8.310 nan 0.000 0.462 275 I N 2.193 122.700 120.570 -0.104 0.000 2.418 275 I HA 0.381 4.556 4.170 0.008 0.000 0.287 275 I C -0.903 175.167 176.117 -0.079 0.000 1.008 275 I CA -0.998 60.249 61.300 -0.088 0.000 1.104 275 I CB 1.630 39.577 38.000 -0.088 0.000 1.264 275 I HN 0.562 nan 8.210 nan 0.000 0.438 276 I N 5.346 125.846 120.570 -0.115 0.000 2.312 276 I HA 0.150 4.324 4.170 0.008 0.000 0.291 276 I C 0.952 177.005 176.117 -0.106 0.000 1.031 276 I CA 0.027 61.223 61.300 -0.172 0.000 1.293 276 I CB 0.860 38.674 38.000 -0.310 0.000 1.403 276 I HN 0.611 nan 8.210 nan 0.000 0.484 277 S N 6.405 122.061 115.700 -0.074 0.000 2.634 277 S HA 0.312 4.786 4.470 0.008 0.000 0.261 277 S C 0.273 174.840 174.600 -0.056 0.000 1.271 277 S CA -0.668 57.502 58.200 -0.050 0.000 0.985 277 S CB 1.155 64.338 63.200 -0.027 0.000 0.968 277 S HN 0.492 nan 8.310 nan 0.000 0.568 278 E N 1.370 121.539 120.200 -0.051 0.000 2.422 278 E HA 0.258 4.612 4.350 0.008 0.000 0.260 278 E C -2.323 174.218 176.600 -0.098 0.000 1.108 278 E CA -1.794 54.567 56.400 -0.065 0.000 0.943 278 E CB -0.605 29.066 29.700 -0.048 0.000 0.961 278 E HN 0.457 nan 8.360 nan 0.000 0.443 279 P HA 0.048 nan 4.420 nan 0.000 0.266 279 P C -0.369 176.810 177.300 -0.201 0.000 1.195 279 P CA 0.449 63.366 63.100 -0.306 0.000 0.768 279 P CB 0.287 31.480 31.700 -0.844 0.000 0.838 280 I N -1.069 119.439 120.570 -0.103 0.000 2.957 280 I HA 0.840 5.015 4.170 0.008 0.000 0.310 280 I C -0.347 175.786 176.117 0.026 0.000 1.063 280 I CA -1.786 59.502 61.300 -0.021 0.000 1.033 280 I CB 2.095 40.097 38.000 0.003 0.000 1.230 280 I HN 0.196 nan 8.210 nan 0.000 0.447 281 A N 3.104 125.944 122.820 0.034 0.000 2.406 281 A HA 0.539 4.863 4.320 0.008 0.000 0.243 281 A C -1.624 175.957 177.584 -0.004 0.000 1.082 281 A CA -0.874 51.176 52.037 0.020 0.000 0.786 281 A CB -0.592 18.412 19.000 0.007 0.000 1.029 281 A HN 0.810 nan 8.150 nan 0.000 0.495 282 P HA 0.113 nan 4.420 nan 0.000 0.267 282 P C 0.193 177.334 177.300 -0.265 0.000 1.289 282 P CA 0.758 63.733 63.100 -0.208 0.000 0.866 282 P CB 0.246 31.749 31.700 -0.328 0.000 1.309 283 H N -1.577 117.539 119.070 0.076 0.000 2.549 283 H HA 0.123 4.684 4.556 0.009 0.000 0.279 283 H C -0.097 175.323 175.328 0.153 0.000 1.018 283 H CA -0.179 55.922 56.048 0.088 0.000 1.175 283 H CB -0.296 29.504 29.762 0.063 0.000 1.485 283 H HN 0.218 nan 8.280 nan 0.000 0.543 284 H N 0.703 119.828 119.070 0.093 0.000 2.756 284 H HA -0.158 4.402 4.556 0.007 0.000 0.315 284 H C -0.354 175.025 175.328 0.086 0.000 1.210 284 H CA 0.280 56.370 56.048 0.070 0.000 1.150 284 H CB -1.091 28.703 29.762 0.053 0.000 1.463 284 H HN 0.337 nan 8.280 nan 0.000 0.427 285 R N 0.809 121.343 120.500 0.057 0.000 2.778 285 R HA 0.556 4.901 4.340 0.008 0.000 0.277 285 R C 0.128 176.434 176.300 0.010 0.000 0.977 285 R CA -1.116 55.014 56.100 0.049 0.000 0.950 285 R CB 1.506 31.865 30.300 0.099 0.000 1.165 285 R HN 0.217 nan 8.270 nan 0.000 0.474 286 R N 1.186 121.705 120.500 0.032 0.000 2.500 286 R HA 0.154 4.498 4.340 0.008 0.000 0.275 286 R C -0.176 176.175 176.300 0.085 0.000 1.051 286 R CA -0.381 55.736 56.100 0.028 0.000 1.088 286 R CB 1.029 31.340 30.300 0.018 0.000 1.063 286 R HN 0.442 nan 8.270 nan 0.000 0.511 287 Q N 1.434 121.264 119.800 0.051 0.000 2.337 287 Q HA 0.146 4.491 4.340 0.008 0.000 0.266 287 Q C -1.222 174.810 176.000 0.053 0.000 1.023 287 Q CA -0.532 55.319 55.803 0.080 0.000 0.829 287 Q CB 1.960 30.734 28.738 0.060 0.000 1.306 287 Q HN 0.536 nan 8.270 nan 0.000 0.449 288 E N 1.957 122.223 120.200 0.110 0.000 2.146 288 E HA 0.533 4.888 4.350 0.008 0.000 0.282 288 E C -1.676 174.997 176.600 0.121 0.000 0.989 288 E CA -0.396 56.060 56.400 0.092 0.000 0.799 288 E CB 1.150 30.974 29.700 0.206 0.000 1.088 288 E HN 0.594 nan 8.360 nan 0.000 0.397 289 A N 4.692 127.563 122.820 0.085 0.000 2.291 289 A HA 0.374 4.698 4.320 0.008 0.000 0.311 289 A C -0.565 177.073 177.584 0.090 0.000 1.224 289 A CA -0.704 51.406 52.037 0.122 0.000 0.821 289 A CB 1.095 20.150 19.000 0.092 0.000 1.172 289 A HN 0.482 nan 8.150 nan 0.000 0.494 290 V N 2.375 122.387 119.914 0.162 0.000 2.655 290 V HA 0.204 4.328 4.120 0.008 0.000 0.300 290 V C 0.911 177.001 176.094 -0.006 0.000 1.044 290 V CA 0.038 62.351 62.300 0.022 0.000 1.095 290 V CB -0.106 31.778 31.823 0.101 0.000 0.952 290 V HN 1.130 nan 8.190 nan 0.000 0.485 294 T N -2.078 112.522 114.554 0.077 0.000 3.182 294 T HA 0.211 4.565 4.350 0.008 0.000 0.277 294 T C 0.487 175.278 174.700 0.150 0.000 1.013 294 T CA 0.836 62.996 62.100 0.100 0.000 0.900 294 T CB -0.188 68.741 68.868 0.101 0.000 1.098 294 T HN 0.702 nan 8.240 nan 0.000 0.543 295 D N 1.722 122.216 120.400 0.157 0.000 2.312 295 D HA 0.023 4.667 4.640 0.008 0.000 0.211 295 D C 0.526 176.929 176.300 0.172 0.000 0.964 295 D CA 0.172 54.300 54.000 0.213 0.000 0.877 295 D CB 0.040 40.911 40.800 0.119 0.000 0.924 295 D HN 0.522 nan 8.370 nan 0.000 0.515 296 I N 0.556 121.220 120.570 0.157 0.000 2.500 296 I HA 0.363 4.538 4.170 0.008 0.000 0.286 296 I C -0.794 175.386 176.117 0.105 0.000 1.063 296 I CA -0.720 60.674 61.300 0.156 0.000 1.062 296 I CB 2.130 40.278 38.000 0.246 0.000 1.223 296 I HN -0.242 nan 8.210 nan 0.000 0.435 297 I N 5.055 125.642 120.570 0.028 0.000 2.582 297 I HA 0.716 4.891 4.170 0.008 0.000 0.292 297 I C -0.252 175.513 176.117 -0.587 0.000 1.066 297 I CA -0.662 60.461 61.300 -0.294 0.000 1.053 297 I CB 2.239 39.960 38.000 -0.464 0.000 1.241 297 I HN 0.592 nan 8.210 nan 0.000 0.421 298 A N 5.577 127.905 122.820 -0.820 0.000 2.342 298 A HA 0.811 5.136 4.320 0.008 0.000 0.323 298 A C -1.645 175.690 177.584 -0.415 0.000 1.125 298 A CA -0.340 51.140 52.037 -0.928 0.000 0.785 298 A CB 0.673 18.848 19.000 -1.375 0.000 1.221 298 A HN 0.601 nan 8.150 nan 0.000 0.463 299 Y N 1.259 121.639 120.300 0.133 0.000 2.328 299 Y HA 0.552 5.107 4.550 0.008 0.000 0.336 299 Y C 0.721 176.652 175.900 0.051 0.000 0.960 299 Y CA -0.424 57.762 58.100 0.143 0.000 1.134 299 Y CB 1.815 40.317 38.460 0.071 0.000 1.166 299 Y HN 0.856 nan 8.280 nan 0.000 0.464 300 A N 2.961 125.683 122.820 -0.163 0.000 2.407 300 A HA 0.204 4.529 4.320 0.008 0.000 0.248 300 A C 0.210 177.680 177.584 -0.189 0.000 1.082 300 A CA -0.719 50.940 52.037 -0.631 0.000 0.785 300 A CB 0.176 18.677 19.000 -0.831 0.000 1.020 300 A HN 0.835 nan 8.150 nan 0.000 0.489 301 N N 2.615 121.224 118.700 -0.151 0.000 2.671 301 N HA 0.080 4.824 4.740 0.008 0.000 0.274 301 N C -1.016 174.483 175.510 -0.018 0.000 1.188 301 N CA 0.569 53.594 53.050 -0.042 0.000 1.065 301 N CB 0.103 38.581 38.487 -0.014 0.000 1.415 301 N HN 0.696 nan 8.380 nan 0.000 0.511 302 D N 0.306 120.708 120.400 0.003 0.000 2.706 302 D HA 0.029 4.674 4.640 0.008 0.000 0.225 302 D C 0.928 177.255 176.300 0.044 0.000 1.241 302 D CA -0.424 53.609 54.000 0.055 0.000 0.784 302 D CB 1.674 42.575 40.800 0.168 0.000 1.521 302 D HN 0.333 nan 8.370 nan 0.000 0.461 303 R N 1.518 122.054 120.500 0.060 0.000 2.120 303 R HA -0.070 4.274 4.340 0.008 0.000 0.234 303 R C 0.769 177.095 176.300 0.043 0.000 1.123 303 R CA 0.996 57.126 56.100 0.050 0.000 0.975 303 R CB -0.051 30.282 30.300 0.055 0.000 0.866 303 R HN 0.288 nan 8.270 nan 0.000 0.446 304 E N 0.912 121.141 120.200 0.048 0.000 2.268 304 E HA -0.084 4.271 4.350 0.008 0.000 0.195 304 E C 1.746 178.279 176.600 -0.110 0.000 0.995 304 E CA 1.405 57.787 56.400 -0.030 0.000 0.836 304 E CB -0.180 29.472 29.700 -0.081 0.000 0.763 304 E HN 0.437 nan 8.360 nan 0.000 0.491 305 T N 1.583 116.086 114.554 -0.085 0.000 2.708 305 T HA -0.184 4.171 4.350 0.008 0.000 0.266 305 T C 1.816 176.546 174.700 0.051 0.000 1.037 305 T CA 1.434 63.515 62.100 -0.031 0.000 1.146 305 T CB -0.110 68.768 68.868 0.017 0.000 0.865 305 T HN 0.099 nan 8.240 nan 0.000 0.435 306 Q N 0.681 120.510 119.800 0.049 0.000 2.124 306 Q HA 0.050 4.395 4.340 0.008 0.000 0.202 306 Q C 1.293 177.333 176.000 0.068 0.000 0.977 306 Q CA 0.424 56.267 55.803 0.067 0.000 0.850 306 Q CB -0.714 28.053 28.738 0.049 0.000 0.901 306 Q HN 0.349 nan 8.270 nan 0.000 0.429 311 T N -0.212 114.351 114.554 0.015 0.000 2.746 311 T HA -0.100 4.255 4.350 0.008 0.000 0.267 311 T C 2.014 176.673 174.700 -0.069 0.000 1.039 311 T CA 1.865 63.952 62.100 -0.022 0.000 1.142 311 T CB -0.706 68.140 68.868 -0.037 0.000 0.866 311 T HN 0.020 nan 8.240 nan 0.000 0.444 312 V N 2.270 122.100 119.914 -0.140 0.000 2.358 312 V HA 0.004 4.129 4.120 0.008 0.000 0.246 312 V C 3.314 179.289 176.094 -0.198 0.000 1.047 312 V CA 1.494 63.606 62.300 -0.313 0.000 1.035 312 V CB -1.488 29.875 31.823 -0.768 0.000 0.658 312 V HN 0.704 nan 8.190 nan 0.000 0.452 313 A N -0.070 122.708 122.820 -0.070 0.000 1.908 313 A HA -0.162 4.163 4.320 0.008 0.000 0.218 313 A C 2.213 179.797 177.584 -0.001 0.000 1.181 313 A CA 1.767 53.806 52.037 0.004 0.000 0.627 313 A CB -0.548 18.501 19.000 0.082 0.000 0.818 313 A HN 0.505 nan 8.150 nan 0.000 0.445 314 L N -1.732 119.495 121.223 0.008 0.000 2.083 314 L HA -0.201 4.143 4.340 0.008 0.000 0.209 314 L C 2.633 179.508 176.870 0.009 0.000 1.083 314 L CA 1.809 56.656 54.840 0.011 0.000 0.752 314 L CB -0.713 41.356 42.059 0.018 0.000 0.899 314 L HN 0.601 nan 8.230 nan 0.000 0.433 315 H N 0.399 119.421 119.070 -0.081 0.000 2.326 315 H HA -0.122 4.439 4.556 0.009 0.000 0.301 315 H C 2.220 177.510 175.328 -0.063 0.000 1.081 315 H CA 1.610 57.606 56.048 -0.086 0.000 1.334 315 H CB -0.012 29.671 29.762 -0.132 0.000 1.385 315 H HN 0.115 nan 8.280 nan 0.000 0.504 316 L N 0.026 121.218 121.223 -0.051 0.000 2.046 316 L HA -0.177 4.168 4.340 0.008 0.000 0.208 316 L C 2.518 179.400 176.870 0.020 0.000 1.077 316 L CA 1.631 56.456 54.840 -0.025 0.000 0.747 316 L CB -0.425 41.627 42.059 -0.011 0.000 0.896 316 L HN 0.221 nan 8.230 nan 0.000 0.432 317 K N 0.597 120.986 120.400 -0.018 0.000 2.057 317 K HA -0.175 4.150 4.320 0.008 0.000 0.207 317 K C 1.858 178.450 176.600 -0.013 0.000 1.049 317 K CA 1.514 57.797 56.287 -0.006 0.000 0.931 317 K CB -0.296 32.195 32.500 -0.015 0.000 0.714 317 K HN 0.165 nan 8.250 nan 0.000 0.440 318 N N 0.506 119.157 118.700 -0.082 0.000 2.166 318 N HA -0.114 4.630 4.740 0.008 0.000 0.186 318 N C 1.827 177.251 175.510 -0.144 0.000 1.019 318 N CA 1.594 54.573 53.050 -0.117 0.000 0.856 318 N CB -0.129 38.258 38.487 -0.167 0.000 0.993 318 N HN 0.282 nan 8.380 nan 0.000 0.426 319 I N -0.281 120.169 120.570 -0.200 0.000 2.202 319 I HA -0.279 3.896 4.170 0.008 0.000 0.242 319 I C 1.812 177.820 176.117 -0.181 0.000 1.091 319 I CA 1.034 62.208 61.300 -0.210 0.000 1.368 319 I CB -0.360 37.502 38.000 -0.231 0.000 1.058 319 I HN 0.078 nan 8.210 nan 0.000 0.410 320 Y N 1.100 121.292 120.300 -0.181 0.000 2.224 320 Y HA -0.287 4.268 4.550 0.007 0.000 0.289 320 Y C 2.305 178.110 175.900 -0.157 0.000 1.146 320 Y CA 1.493 59.484 58.100 -0.181 0.000 1.182 320 Y CB -0.240 38.136 38.460 -0.140 0.000 0.983 320 Y HN 0.205 nan 8.280 nan 0.000 0.524 321 D N -0.701 119.713 120.400 0.023 0.000 2.183 321 D HA -0.095 4.549 4.640 0.008 0.000 0.203 321 D C 0.102 176.382 176.300 -0.033 0.000 0.969 321 D CA 1.408 55.406 54.000 -0.003 0.000 0.842 321 D CB -0.076 40.723 40.800 -0.003 0.000 0.957 321 D HN 0.271 nan 8.370 nan 0.000 0.484 322 D N -1.081 119.277 120.400 -0.069 0.000 2.472 322 D HA 0.120 4.764 4.640 0.008 0.000 0.248 322 D C -2.186 174.033 176.300 -0.135 0.000 1.271 322 D CA -1.399 52.574 54.000 -0.045 0.000 0.888 322 D CB 1.418 42.214 40.800 -0.005 0.000 1.337 322 D HN -0.158 nan 8.370 nan 0.000 0.526 323 P HA -0.058 nan 4.420 nan 0.000 0.236 323 P C 0.817 177.870 177.300 -0.411 0.000 1.177 323 P CA 0.392 63.224 63.100 -0.447 0.000 0.773 323 P CB 0.080 31.398 31.700 -0.636 0.000 0.878 324 Y N 0.564 120.795 120.300 -0.116 0.000 2.293 324 Y HA -0.105 4.449 4.550 0.007 0.000 0.291 324 Y C 2.650 178.605 175.900 0.091 0.000 1.137 324 Y CA 1.592 59.672 58.100 -0.034 0.000 1.202 324 Y CB -1.626 36.711 38.460 -0.204 0.000 0.990 324 Y HN -0.054 nan 8.280 nan 0.000 0.537 325 T N -0.134 114.492 114.554 0.121 0.000 2.708 325 T HA -0.206 4.148 4.350 0.008 0.000 0.266 325 T C 2.250 176.979 174.700 0.047 0.000 1.037 325 T CA 1.372 63.520 62.100 0.079 0.000 1.146 325 T CB -0.609 68.280 68.868 0.035 0.000 0.865 325 T HN 0.442 nan 8.240 nan 0.000 0.435 326 A N 0.974 123.790 122.820 -0.008 0.000 2.019 326 A HA 0.088 4.413 4.320 0.008 0.000 0.219 326 A C 1.999 179.580 177.584 -0.004 0.000 1.164 326 A CA 1.054 53.078 52.037 -0.021 0.000 0.644 326 A CB -0.621 18.328 19.000 -0.085 0.000 0.805 326 A HN 0.518 nan 8.150 nan 0.000 0.449 327 L N -0.323 120.916 121.223 0.028 0.000 2.628 327 L HA 0.033 4.377 4.340 0.008 0.000 0.229 327 L C 2.109 178.993 176.870 0.022 0.000 1.137 327 L CA 0.512 55.380 54.840 0.047 0.000 0.909 327 L CB -0.109 42.037 42.059 0.145 0.000 1.137 327 L HN 0.527 nan 8.230 nan 0.000 0.470 328 K N -0.669 119.767 120.400 0.060 0.000 2.209 328 K HA -0.151 4.174 4.320 0.008 0.000 0.204 328 K C 0.372 176.936 176.600 -0.059 0.000 1.048 328 K CA 1.408 57.713 56.287 0.030 0.000 0.940 328 K CB -0.023 32.518 32.500 0.069 0.000 0.729 328 K HN 0.215 nan 8.250 nan 0.000 0.451 329 D N 1.842 122.214 120.400 -0.045 0.000 2.402 329 D HA 0.013 4.658 4.640 0.008 0.000 0.216 329 D C 0.077 176.339 176.300 -0.064 0.000 1.128 329 D CA 0.291 54.261 54.000 -0.049 0.000 0.833 329 D CB 0.723 41.511 40.800 -0.021 0.000 0.971 329 D HN 0.419 nan 8.370 nan 0.000 0.503 330 T N -2.231 112.268 114.554 -0.093 0.000 2.918 330 T HA 0.290 4.644 4.350 0.008 0.000 0.283 330 T C -1.758 172.898 174.700 -0.073 0.000 1.001 330 T CA -1.591 60.466 62.100 -0.073 0.000 1.041 330 T CB 2.242 71.079 68.868 -0.052 0.000 1.028 330 T HN -0.328 nan 8.240 nan 0.000 0.511 331 P HA -0.084 nan 4.420 nan 0.000 0.216 331 P C 1.656 179.106 177.300 0.249 0.000 1.153 331 P CA 0.421 63.548 63.100 0.045 0.000 0.858 331 P CB -0.069 31.549 31.700 -0.136 0.000 0.789 332 L N -0.387 121.024 121.223 0.314 0.000 2.127 332 L HA -0.115 4.229 4.340 0.008 0.000 0.211 332 L C 2.148 178.871 176.870 -0.246 0.000 1.089 332 L CA 1.809 56.792 54.840 0.238 0.000 0.757 332 L CB -1.396 40.828 42.059 0.276 0.000 0.899 332 L HN -0.112 nan 8.230 nan 0.000 0.434 333 A N -1.532 120.896 122.820 -0.654 0.000 2.125 333 A HA -0.166 4.158 4.320 0.008 0.000 0.219 333 A C 1.930 179.204 177.584 -0.518 0.000 1.156 333 A CA 1.214 52.471 52.037 -1.299 0.000 0.671 333 A CB -0.374 18.078 19.000 -0.913 0.000 0.794 333 A HN 0.575 nan 8.150 nan 0.000 0.459 334 Q N 0.272 119.950 119.800 -0.204 0.000 2.403 334 Q HA 0.028 4.373 4.340 0.008 0.000 0.203 334 Q C 0.583 176.573 176.000 -0.018 0.000 0.932 334 Q CA 0.846 56.611 55.803 -0.063 0.000 0.945 334 Q CB -0.447 28.291 28.738 -0.000 0.000 1.045 334 Q HN 0.762 nan 8.270 nan 0.000 0.511 335 T N -3.612 110.921 114.554 -0.034 0.000 2.922 335 T HA 0.570 4.925 4.350 0.008 0.000 0.285 335 T C 1.303 175.969 174.700 -0.056 0.000 1.005 335 T CA -0.028 62.028 62.100 -0.075 0.000 1.061 335 T CB 1.791 70.512 68.868 -0.245 0.000 1.007 335 T HN 0.034 nan 8.240 nan 0.000 0.502 336 A N 2.005 124.764 122.820 -0.102 0.000 1.908 336 A HA 0.009 4.333 4.320 0.008 0.000 0.218 336 A C 1.854 179.396 177.584 -0.071 0.000 1.181 336 A CA 1.503 53.496 52.037 -0.074 0.000 0.627 336 A CB -1.233 17.720 19.000 -0.079 0.000 0.818 336 A HN 0.960 nan 8.150 nan 0.000 0.445 337 F N -0.657 119.082 119.950 -0.351 0.000 2.095 337 F HA -0.206 4.326 4.527 0.008 0.000 0.298 337 F C 1.955 177.677 175.800 -0.131 0.000 1.104 337 F CA 2.172 59.969 58.000 -0.338 0.000 1.232 337 F CB -0.345 38.145 39.000 -0.850 0.000 0.987 337 F HN 0.291 nan 8.300 nan 0.000 0.475 338 F N 1.380 121.150 119.950 -0.300 0.000 2.102 338 F HA -0.243 4.288 4.527 0.007 0.000 0.298 338 F C 2.297 177.956 175.800 -0.235 0.000 1.105 338 F CA 2.172 60.032 58.000 -0.233 0.000 1.239 338 F CB -0.832 38.141 39.000 -0.044 0.000 0.991 338 F HN 0.104 nan 8.300 nan 0.000 0.474 339 N N 0.181 118.919 118.700 0.063 0.000 2.104 339 N HA -0.202 4.543 4.740 0.008 0.000 0.190 339 N C 1.951 177.321 175.510 -0.234 0.000 1.024 339 N CA 1.701 54.716 53.050 -0.059 0.000 0.853 339 N CB -0.172 38.312 38.487 -0.006 0.000 1.008 339 N HN 0.243 nan 8.380 nan 0.000 0.424 340 R N -0.482 119.877 120.500 -0.235 0.000 2.073 340 R HA -0.051 4.294 4.340 0.008 0.000 0.234 340 R C 2.374 178.459 176.300 -0.357 0.000 1.134 340 R CA 1.549 57.501 56.100 -0.246 0.000 0.952 340 R CB -0.808 29.388 30.300 -0.174 0.000 0.850 340 R HN 0.365 nan 8.270 nan 0.000 0.433 341 C N 0.550 119.541 119.300 -0.515 0.000 2.413 341 C HA -0.112 4.353 4.460 0.008 0.000 0.276 341 C C 2.566 177.148 174.990 -0.680 0.000 1.248 341 C CA 0.727 59.429 59.018 -0.525 0.000 1.742 341 C CB -0.739 26.645 27.740 -0.595 0.000 2.017 341 C HN 0.565 nan 8.230 nan 0.000 0.481 342 E N 0.694 120.281 120.200 -1.021 0.000 2.051 342 E HA -0.203 4.151 4.350 0.008 0.000 0.192 342 E C 2.076 178.240 176.600 -0.727 0.000 0.991 342 E CA 1.137 56.671 56.400 -1.444 0.000 0.799 342 E CB -0.119 28.868 29.700 -1.187 0.000 0.748 342 E HN 0.632 nan 8.360 nan 0.000 0.449 343 E N 0.139 120.063 120.200 -0.460 0.000 2.110 343 E HA -0.199 4.156 4.350 0.008 0.000 0.193 343 E C 1.894 178.350 176.600 -0.241 0.000 0.988 343 E CA 1.187 57.416 56.400 -0.285 0.000 0.804 343 E CB 0.014 29.592 29.700 -0.204 0.000 0.745 343 E HN 0.363 nan 8.360 nan 0.000 0.458 344 E N -0.604 119.444 120.200 -0.253 0.000 2.358 344 E HA 0.010 4.365 4.350 0.008 0.000 0.195 344 E C 0.898 177.403 176.600 -0.158 0.000 1.010 344 E CA 0.352 56.647 56.400 -0.174 0.000 0.856 344 E CB 0.299 29.908 29.700 -0.151 0.000 0.795 344 E HN 0.330 nan 8.360 nan 0.000 0.504 345 G N 2.321 110.986 108.800 -0.225 0.000 2.246 345 G HA2 -0.265 3.700 3.960 0.008 0.000 0.273 345 G HA3 -0.265 3.700 3.960 0.008 0.000 0.273 345 G C -0.070 174.803 174.900 -0.044 0.000 1.055 345 G CA -0.039 44.978 45.100 -0.139 0.000 0.851 345 G HN -0.031 nan 8.290 nan 0.000 0.500 346 K N 0.358 120.729 120.400 -0.049 0.000 2.414 346 K HA 0.139 4.464 4.320 0.008 0.000 0.272 346 K C 1.068 177.702 176.600 0.057 0.000 0.993 346 K CA 0.176 56.470 56.287 0.012 0.000 0.964 346 K CB 0.522 33.009 32.500 -0.023 0.000 0.925 346 K HN 0.703 nan 8.250 nan 0.000 0.487 347 N N 0.421 119.135 118.700 0.024 0.000 2.405 347 N HA 0.023 4.767 4.740 0.008 0.000 0.269 347 N C 0.926 176.322 175.510 -0.189 0.000 1.249 347 N CA -0.500 52.511 53.050 -0.064 0.000 0.974 347 N CB 0.203 38.692 38.487 0.004 0.000 1.204 347 N HN 0.431 nan 8.380 nan 0.000 0.565 348 I N -0.854 119.455 120.570 -0.435 0.000 2.335 348 I HA -0.110 4.064 4.170 0.008 0.000 0.251 348 I C 1.160 177.055 176.117 -0.370 0.000 1.129 348 I CA 1.237 62.217 61.300 -0.532 0.000 1.402 348 I CB -0.504 37.029 38.000 -0.779 0.000 1.069 348 I HN 0.536 nan 8.210 nan 0.000 0.424 349 F N 0.838 120.796 119.950 0.014 0.000 2.146 349 F HA -0.118 4.413 4.527 0.008 0.000 0.298 349 F C 2.469 178.329 175.800 0.100 0.000 1.096 349 F CA 1.456 59.493 58.000 0.061 0.000 1.275 349 F CB -1.249 37.788 39.000 0.062 0.000 1.008 349 F HN 0.110 nan 8.300 nan 0.000 0.480 350 E N 0.399 120.745 120.200 0.243 0.000 2.106 350 E HA -0.158 4.197 4.350 0.008 0.000 0.192 350 E C 2.294 179.072 176.600 0.296 0.000 0.984 350 E CA 0.879 57.418 56.400 0.232 0.000 0.806 350 E CB -0.352 29.449 29.700 0.169 0.000 0.750 350 E HN 0.378 nan 8.360 nan 0.000 0.458 351 L N 0.637 121.981 121.223 0.202 0.000 1.994 351 L HA -0.200 4.144 4.340 0.008 0.000 0.208 351 L C 2.602 179.702 176.870 0.383 0.000 1.071 351 L CA 1.342 56.366 54.840 0.307 0.000 0.745 351 L CB -0.242 41.848 42.059 0.051 0.000 0.892 351 L HN 0.070 nan 8.230 nan 0.000 0.431 352 R N -0.273 120.351 120.500 0.208 0.000 2.081 352 R HA -0.202 4.143 4.340 0.008 0.000 0.235 352 R C 2.295 178.796 176.300 0.334 0.000 1.131 352 R CA 1.310 57.543 56.100 0.221 0.000 0.960 352 R CB -0.316 30.087 30.300 0.171 0.000 0.856 352 R HN 0.080 nan 8.270 nan 0.000 0.436 353 K N 0.580 121.162 120.400 0.303 0.000 2.148 353 K HA -0.044 4.280 4.320 0.008 0.000 0.204 353 K C 1.918 178.643 176.600 0.208 0.000 1.050 353 K CA 1.562 58.002 56.287 0.255 0.000 0.942 353 K CB -0.643 31.990 32.500 0.223 0.000 0.724 353 K HN 0.210 nan 8.250 nan 0.000 0.446 354 G N 0.795 109.752 108.800 0.262 0.000 2.408 354 G HA2 -0.199 3.766 3.960 0.008 0.000 0.217 354 G HA3 -0.199 3.766 3.960 0.008 0.000 0.217 354 G C 1.398 176.159 174.900 -0.231 0.000 1.150 354 G CA 0.868 46.016 45.100 0.079 0.000 0.776 354 G HN 0.343 nan 8.290 nan 0.000 0.542 355 L N 0.431 121.637 121.223 -0.028 0.000 2.017 355 L HA -0.044 4.301 4.340 0.008 0.000 0.208 355 L C 2.727 179.660 176.870 0.106 0.000 1.073 355 L CA 2.643 57.486 54.840 0.005 0.000 0.745 355 L CB -0.821 41.436 42.059 0.329 0.000 0.894 355 L HN 0.382 nan 8.230 nan 0.000 0.432 356 Q N -0.821 119.129 119.800 0.250 0.000 2.096 356 Q HA -0.254 4.091 4.340 0.008 0.000 0.204 356 Q C 1.770 177.796 176.000 0.043 0.000 0.982 356 Q CA 2.153 58.083 55.803 0.212 0.000 0.850 356 Q CB -0.142 28.730 28.738 0.224 0.000 0.901 356 Q HN 0.582 nan 8.270 nan 0.000 0.422 357 D N 0.175 120.578 120.400 0.005 0.000 2.123 357 D HA -0.144 4.500 4.640 0.008 0.000 0.196 357 D C 1.711 177.937 176.300 -0.124 0.000 0.992 357 D CA 1.408 55.385 54.000 -0.039 0.000 0.833 357 D CB -0.279 40.514 40.800 -0.011 0.000 0.954 357 D HN 0.419 nan 8.370 nan 0.000 0.455 358 A N -0.053 122.598 122.820 -0.282 0.000 1.902 358 A HA -0.133 4.192 4.320 0.008 0.000 0.217 358 A C 1.956 179.279 177.584 -0.436 0.000 1.181 358 A CA 0.963 52.711 52.037 -0.482 0.000 0.623 358 A CB -0.901 17.368 19.000 -1.218 0.000 0.818 358 A HN 0.200 nan 8.150 nan 0.000 0.443 359 F N -0.759 118.987 119.950 -0.339 0.000 2.710 359 F HA 0.104 4.636 4.527 0.008 0.000 0.298 359 F C 2.367 178.038 175.800 -0.216 0.000 1.137 359 F CA 0.649 58.495 58.000 -0.256 0.000 1.444 359 F CB 0.096 38.896 39.000 -0.333 0.000 1.111 359 F HN 0.076 nan 8.300 nan 0.000 0.580 360 R N -0.434 120.034 120.500 -0.054 0.000 2.297 360 R HA -0.021 4.323 4.340 0.008 0.000 0.197 360 R C 2.286 178.559 176.300 -0.045 0.000 0.943 360 R CA 0.866 56.933 56.100 -0.054 0.000 1.038 360 R CB -0.182 30.090 30.300 -0.047 0.000 0.957 360 R HN 0.252 nan 8.270 nan 0.000 0.484 361 S N 0.673 116.333 115.700 -0.066 0.000 2.419 361 S HA -0.182 4.293 4.470 0.008 0.000 0.233 361 S C 0.805 175.391 174.600 -0.022 0.000 1.016 361 S CA 1.193 59.366 58.200 -0.046 0.000 0.974 361 S CB -0.060 63.101 63.200 -0.064 0.000 0.786 361 S HN 0.379 nan 8.310 nan 0.000 0.492 362 D N 0.272 120.660 120.400 -0.020 0.000 2.837 362 D HA -0.173 4.471 4.640 0.008 0.000 0.230 362 D C -0.473 175.841 176.300 0.023 0.000 1.152 362 D CA 1.043 55.049 54.000 0.010 0.000 0.736 362 D CB -1.521 39.287 40.800 0.014 0.000 1.084 362 D HN 0.520 nan 8.370 nan 0.000 0.429 363 S N -0.738 114.970 115.700 0.014 0.000 2.647 363 S HA 0.498 4.972 4.470 0.008 0.000 0.300 363 S C 1.104 175.742 174.600 0.064 0.000 1.129 363 S CA -0.887 57.335 58.200 0.036 0.000 1.029 363 S CB 0.942 64.158 63.200 0.026 0.000 1.007 363 S HN 0.212 nan 8.310 nan 0.000 0.484 364 L N 4.686 125.968 121.223 0.097 0.000 2.141 364 L HA -0.047 4.298 4.340 0.008 0.000 0.209 364 L C 2.162 179.145 176.870 0.189 0.000 1.094 364 L CA 1.071 56.012 54.840 0.167 0.000 0.763 364 L CB -0.323 41.807 42.059 0.118 0.000 0.908 364 L HN 0.682 nan 8.230 nan 0.000 0.437 365 L N -0.443 120.845 121.223 0.108 0.000 2.027 365 L HA -0.208 4.137 4.340 0.008 0.000 0.206 365 L C 2.547 179.492 176.870 0.125 0.000 1.074 365 L CA 1.419 56.314 54.840 0.092 0.000 0.745 365 L CB -0.321 41.770 42.059 0.054 0.000 0.898 365 L HN 0.297 nan 8.230 nan 0.000 0.433 366 E N -0.268 119.987 120.200 0.092 0.000 2.110 366 E HA -0.263 4.092 4.350 0.008 0.000 0.193 366 E C 2.055 178.716 176.600 0.101 0.000 0.988 366 E CA 0.939 57.386 56.400 0.080 0.000 0.804 366 E CB -0.104 29.612 29.700 0.027 0.000 0.745 366 E HN 0.248 nan 8.360 nan 0.000 0.458 367 L N 0.238 121.518 121.223 0.095 0.000 2.046 367 L HA -0.198 4.146 4.340 0.008 0.000 0.208 367 L C 2.193 179.246 176.870 0.305 0.000 1.077 367 L CA 1.626 56.534 54.840 0.113 0.000 0.747 367 L CB -0.501 41.628 42.059 0.118 0.000 0.896 367 L HN 0.126 nan 8.230 nan 0.000 0.432 368 Y N -0.936 119.477 120.300 0.188 0.000 2.128 368 Y HA -0.272 4.283 4.550 0.008 0.000 0.284 368 Y C 2.362 178.279 175.900 0.030 0.000 1.154 368 Y CA 2.289 60.382 58.100 -0.011 0.000 1.149 368 Y CB -0.317 37.916 38.460 -0.378 0.000 0.976 368 Y HN 0.010 nan 8.280 nan 0.000 0.505 369 V N -0.009 120.042 119.914 0.228 0.000 2.343 369 V HA -0.309 3.815 4.120 0.008 0.000 0.247 369 V C 2.111 178.277 176.094 0.121 0.000 1.051 369 V CA 2.089 64.485 62.300 0.160 0.000 1.036 369 V CB -1.005 30.912 31.823 0.156 0.000 0.654 369 V HN 0.528 nan 8.190 nan 0.000 0.451 370 F N 0.226 120.184 119.950 0.012 0.000 2.075 370 F HA -0.164 4.367 4.527 0.008 0.000 0.297 370 F C 2.075 177.880 175.800 0.008 0.000 1.113 370 F CA 1.834 59.835 58.000 0.001 0.000 1.218 370 F CB -0.142 38.785 39.000 -0.122 0.000 0.984 370 F HN 0.001 nan 8.300 nan 0.000 0.472 371 L N -0.074 121.222 121.223 0.121 0.000 2.072 371 L HA 0.130 4.474 4.340 0.008 0.000 0.205 371 L C 1.324 178.133 176.870 -0.101 0.000 1.079 371 L CA 0.601 55.458 54.840 0.029 0.000 0.752 371 L CB -1.380 40.803 42.059 0.206 0.000 0.906 371 L HN 0.448 nan 8.230 nan 0.000 0.436 372 G N -0.785 107.876 108.800 -0.232 0.000 2.781 372 G HA2 -0.183 3.781 3.960 0.008 0.000 0.683 372 G HA3 -0.183 3.781 3.960 0.008 0.000 0.683 372 G C -2.130 172.554 174.900 -0.361 0.000 1.390 372 G CA -0.330 44.584 45.100 -0.310 0.000 0.850 372 G HN 0.029 nan 8.290 nan 0.000 0.557 373 P HA -0.091 nan 4.420 nan 0.000 0.216 373 P C 2.107 179.437 177.300 0.050 0.000 1.153 373 P CA 2.806 65.841 63.100 -0.108 0.000 0.848 373 P CB -0.166 31.552 31.700 0.029 0.000 0.787 374 A N 0.356 123.192 122.820 0.028 0.000 1.858 374 A HA -0.204 4.121 4.320 0.008 0.000 0.216 374 A C 2.374 180.006 177.584 0.080 0.000 1.190 374 A CA 2.418 54.489 52.037 0.057 0.000 0.617 374 A CB -1.165 17.854 19.000 0.031 0.000 0.827 374 A HN 0.078 nan 8.150 nan 0.000 0.443 375 K N -1.219 119.226 120.400 0.075 0.000 2.167 375 K HA 0.045 4.370 4.320 0.008 0.000 0.203 375 K C 1.520 178.193 176.600 0.121 0.000 1.052 375 K CA 0.946 57.293 56.287 0.099 0.000 0.956 375 K CB -0.558 32.026 32.500 0.139 0.000 0.735 375 K HN 0.404 nan 8.250 nan 0.000 0.451 376 F N 1.415 121.369 119.950 0.007 0.000 2.134 376 F HA -0.153 4.379 4.527 0.007 0.000 0.299 376 F C 2.096 178.020 175.800 0.207 0.000 1.097 376 F CA 1.758 59.832 58.000 0.122 0.000 1.264 376 F CB -0.102 38.922 39.000 0.041 0.000 1.001 376 F HN -0.013 nan 8.300 nan 0.000 0.479 377 K N 0.476 121.084 120.400 0.345 0.000 2.032 377 K HA -0.298 4.027 4.320 0.008 0.000 0.209 377 K C 2.213 178.884 176.600 0.118 0.000 1.048 377 K CA 2.065 58.500 56.287 0.248 0.000 0.927 377 K CB -0.455 32.164 32.500 0.199 0.000 0.712 377 K HN 0.473 nan 8.250 nan 0.000 0.441 378 E N 0.070 120.304 120.200 0.057 0.000 2.051 378 E HA -0.160 4.194 4.350 0.008 0.000 0.192 378 E C 1.942 178.486 176.600 -0.094 0.000 0.991 378 E CA 1.376 57.776 56.400 0.000 0.000 0.799 378 E CB 0.089 29.786 29.700 -0.004 0.000 0.748 378 E HN 0.169 nan 8.360 nan 0.000 0.449 379 V N 0.303 120.061 119.914 -0.260 0.000 2.343 379 V HA -0.218 3.907 4.120 0.008 0.000 0.247 379 V C 1.600 177.351 176.094 -0.571 0.000 1.051 379 V CA 1.603 63.556 62.300 -0.579 0.000 1.036 379 V CB -0.431 30.873 31.823 -0.866 0.000 0.654 379 V HN 0.286 nan 8.190 nan 0.000 0.451 380 F N -0.321 119.540 119.950 -0.149 0.000 2.641 380 F HA 0.339 4.871 4.527 0.008 0.000 0.302 380 F C 1.142 176.955 175.800 0.022 0.000 1.098 380 F CA -0.660 57.292 58.000 -0.080 0.000 1.318 380 F CB -0.614 38.228 39.000 -0.263 0.000 1.035 380 F HN 0.052 nan 8.300 nan 0.000 0.551 381 K N 1.009 121.489 120.400 0.133 0.000 3.148 381 K HA -0.204 4.121 4.320 0.008 0.000 0.267 381 K C -0.469 176.218 176.600 0.146 0.000 0.996 381 K CA 0.172 56.533 56.287 0.122 0.000 0.737 381 K CB -1.977 30.590 32.500 0.113 0.000 1.308 381 K HN 0.330 nan 8.250 nan 0.000 0.470 382 L N 0.701 122.024 121.223 0.167 0.000 2.379 382 L HA 0.299 4.644 4.340 0.008 0.000 0.269 382 L C 0.906 177.860 176.870 0.139 0.000 1.084 382 L CA -0.790 54.154 54.840 0.173 0.000 0.802 382 L CB 0.798 42.998 42.059 0.234 0.000 1.175 382 L HN 0.070 nan 8.230 nan 0.000 0.448 383 K N 0.601 121.076 120.400 0.125 0.000 2.168 383 K HA 0.030 4.354 4.320 0.008 0.000 0.258 383 K C 0.653 177.321 176.600 0.114 0.000 1.010 383 K CA -0.399 55.950 56.287 0.103 0.000 0.929 383 K CB 0.934 33.486 32.500 0.087 0.000 0.998 383 K HN 0.424 nan 8.250 nan 0.000 0.479 384 E N 1.014 121.271 120.200 0.095 0.000 2.085 384 E HA -0.202 4.153 4.350 0.008 0.000 0.194 384 E C 1.547 178.209 176.600 0.104 0.000 0.994 384 E CA 2.495 58.951 56.400 0.094 0.000 0.801 384 E CB -0.277 29.467 29.700 0.072 0.000 0.743 384 E HN 0.773 nan 8.360 nan 0.000 0.453 385 T N -1.699 112.913 114.554 0.098 0.000 2.833 385 T HA -0.170 4.185 4.350 0.008 0.000 0.269 385 T C 1.853 176.639 174.700 0.144 0.000 1.054 385 T CA 1.388 63.553 62.100 0.109 0.000 1.135 385 T CB -0.312 68.610 68.868 0.089 0.000 0.869 385 T HN 0.227 nan 8.240 nan 0.000 0.466 386 Q N 0.100 119.985 119.800 0.142 0.000 2.083 386 Q HA 0.129 4.474 4.340 0.008 0.000 0.198 386 Q C 2.290 178.414 176.000 0.207 0.000 0.969 386 Q CA 1.099 57.003 55.803 0.169 0.000 0.838 386 Q CB -0.283 28.548 28.738 0.155 0.000 0.900 386 Q HN 0.452 nan 8.270 nan 0.000 0.436 387 I N 0.962 121.653 120.570 0.201 0.000 2.439 387 I HA -0.213 3.961 4.170 0.008 0.000 0.251 387 I C 2.068 178.281 176.117 0.160 0.000 1.139 387 I CA 1.254 62.687 61.300 0.221 0.000 1.438 387 I CB -0.050 38.090 38.000 0.234 0.000 1.085 387 I HN -0.048 nan 8.210 nan 0.000 0.427 388 K N -0.003 120.480 120.400 0.138 0.000 2.026 388 K HA -0.282 4.043 4.320 0.008 0.000 0.208 388 K C 2.222 178.874 176.600 0.088 0.000 1.048 388 K CA 2.023 58.366 56.287 0.095 0.000 0.929 388 K CB -0.967 31.587 32.500 0.091 0.000 0.713 388 K HN 0.432 nan 8.250 nan 0.000 0.439 389 Y N 0.543 120.872 120.300 0.049 0.000 2.145 389 Y HA -0.096 4.459 4.550 0.008 0.000 0.286 389 Y C 1.802 177.697 175.900 -0.007 0.000 1.145 389 Y CA 1.946 60.087 58.100 0.067 0.000 1.148 389 Y CB -0.112 38.377 38.460 0.048 0.000 0.981 389 Y HN 0.040 nan 8.280 nan 0.000 0.507 390 I N -0.014 120.609 120.570 0.088 0.000 2.179 390 I HA -0.316 3.859 4.170 0.008 0.000 0.242 390 I C 2.090 177.971 176.117 -0.392 0.000 1.088 390 I CA 2.030 63.242 61.300 -0.147 0.000 1.357 390 I CB -0.423 37.554 38.000 -0.038 0.000 1.051 390 I HN 0.221 nan 8.210 nan 0.000 0.409 391 D N 0.713 121.006 120.400 -0.178 0.000 2.144 391 D HA -0.194 4.450 4.640 0.008 0.000 0.200 391 D C 1.706 177.841 176.300 -0.276 0.000 0.978 391 D CA 1.133 55.041 54.000 -0.154 0.000 0.833 391 D CB 0.017 40.833 40.800 0.026 0.000 0.961 391 D HN 0.180 nan 8.370 nan 0.000 0.470 392 D N -1.037 119.177 120.400 -0.309 0.000 2.218 392 D HA -0.112 4.532 4.640 0.008 0.000 0.204 392 D C 1.189 177.064 176.300 -0.708 0.000 0.976 392 D CA 0.992 54.720 54.000 -0.452 0.000 0.853 392 D CB -0.044 40.478 40.800 -0.462 0.000 0.939 392 D HN 0.511 nan 8.370 nan 0.000 0.481 393 H N -0.961 117.708 119.070 -0.670 0.000 2.755 393 H HA 0.153 4.714 4.556 0.008 0.000 0.273 393 H C 1.636 176.321 175.328 -1.072 0.000 1.055 393 H CA -0.279 55.304 56.048 -0.774 0.000 1.191 393 H CB 0.821 30.096 29.762 -0.811 0.000 1.536 393 H HN 0.059 nan 8.280 nan 0.000 0.529 394 I N 1.976 121.999 120.570 -0.911 0.000 2.335 394 I HA -0.242 3.932 4.170 0.008 0.000 0.251 394 I C 2.339 178.153 176.117 -0.504 0.000 1.129 394 I CA 1.212 61.955 61.300 -0.927 0.000 1.402 394 I CB -0.099 37.457 38.000 -0.739 0.000 1.069 394 I HN 0.117 nan 8.210 nan 0.000 0.424 395 S N -0.595 114.895 115.700 -0.350 0.000 2.469 395 S HA -0.139 4.336 4.470 0.008 0.000 0.238 395 S C 1.600 176.130 174.600 -0.116 0.000 0.998 395 S CA 1.216 59.304 58.200 -0.187 0.000 0.957 395 S CB -0.634 62.472 63.200 -0.156 0.000 0.764 395 S HN 0.676 nan 8.310 nan 0.000 0.514 396 E N -0.291 119.834 120.200 -0.125 0.000 2.452 396 E HA 0.247 4.602 4.350 0.008 0.000 0.197 396 E C -0.607 176.126 176.600 0.222 0.000 1.022 396 E CA -0.293 56.131 56.400 0.041 0.000 0.890 396 E CB 0.157 29.910 29.700 0.088 0.000 0.918 396 E HN 0.410 nan 8.360 nan 0.000 0.496 397 F N 2.902 122.813 119.950 -0.065 0.000 2.412 397 F HA 0.169 4.701 4.527 0.008 0.000 0.348 397 F C 0.928 176.697 175.800 -0.052 0.000 1.102 397 F CA -1.879 56.083 58.000 -0.063 0.000 1.196 397 F CB 0.227 39.151 39.000 -0.125 0.000 1.144 397 F HN -0.010 nan 8.300 nan 0.000 0.541 398 N N 0.557 119.327 118.700 0.117 0.000 2.491 398 N HA 0.137 4.881 4.740 0.008 0.000 0.279 398 N C 0.731 176.250 175.510 0.016 0.000 1.236 398 N CA -0.505 52.576 53.050 0.052 0.000 0.982 398 N CB 0.251 38.753 38.487 0.026 0.000 1.194 398 N HN 0.477 nan 8.380 nan 0.000 0.582 399 E N -0.996 119.214 120.200 0.017 0.000 2.085 399 E HA -0.294 4.061 4.350 0.008 0.000 0.194 399 E C 1.538 178.119 176.600 -0.031 0.000 0.994 399 E CA 1.562 57.967 56.400 0.008 0.000 0.801 399 E CB -0.410 29.306 29.700 0.027 0.000 0.743 399 E HN 0.682 nan 8.360 nan 0.000 0.453 400 H N -0.314 118.671 119.070 -0.142 0.000 2.389 400 H HA -0.103 4.457 4.556 0.008 0.000 0.299 400 H C 1.188 176.343 175.328 -0.289 0.000 1.081 400 H CA 1.581 57.492 56.048 -0.227 0.000 1.345 400 H CB 0.223 29.831 29.762 -0.256 0.000 1.393 400 H HN 0.239 nan 8.280 nan 0.000 0.520 401 D N 0.876 121.103 120.400 -0.288 0.000 2.104 401 D HA -0.167 4.478 4.640 0.008 0.000 0.194 401 D C 2.358 178.281 176.300 -0.630 0.000 0.994 401 D CA 0.719 54.400 54.000 -0.532 0.000 0.830 401 D CB -0.409 39.993 40.800 -0.663 0.000 0.959 401 D HN 0.303 nan 8.370 nan 0.000 0.452 402 L N 0.664 121.606 121.223 -0.468 0.000 2.056 402 L HA -0.089 4.255 4.340 0.008 0.000 0.207 402 L C 2.142 178.885 176.870 -0.213 0.000 1.078 402 L CA 1.166 55.859 54.840 -0.246 0.000 0.749 402 L CB -0.691 41.337 42.059 -0.052 0.000 0.901 402 L HN -0.008 nan 8.230 nan 0.000 0.433 403 L N -0.869 120.195 121.223 -0.265 0.000 2.046 403 L HA -0.188 4.156 4.340 0.008 0.000 0.208 403 L C 2.286 178.969 176.870 -0.312 0.000 1.077 403 L CA 1.766 56.439 54.840 -0.277 0.000 0.747 403 L CB -0.583 41.351 42.059 -0.209 0.000 0.896 403 L HN 0.290 nan 8.230 nan 0.000 0.432 404 L N -1.337 119.613 121.223 -0.456 0.000 2.083 404 L HA -0.236 4.109 4.340 0.008 0.000 0.209 404 L C 2.642 179.294 176.870 -0.363 0.000 1.083 404 L CA 1.137 55.716 54.840 -0.435 0.000 0.752 404 L CB -0.968 40.746 42.059 -0.575 0.000 0.899 404 L HN 0.438 nan 8.230 nan 0.000 0.433 405 H N -0.161 118.749 119.070 -0.268 0.000 2.357 405 H HA -0.083 4.478 4.556 0.008 0.000 0.301 405 H C 2.437 177.689 175.328 -0.127 0.000 1.082 405 H CA 1.249 57.202 56.048 -0.159 0.000 1.342 405 H CB 0.019 29.735 29.762 -0.078 0.000 1.389 405 H HN 0.318 nan 8.280 nan 0.000 0.511 406 L N 0.390 121.542 121.223 -0.118 0.000 2.012 406 L HA -0.198 4.146 4.340 0.008 0.000 0.210 406 L C 2.618 179.414 176.870 -0.124 0.000 1.073 406 L CA 1.082 55.748 54.840 -0.290 0.000 0.748 406 L CB -0.435 41.086 42.059 -0.897 0.000 0.891 406 L HN 0.179 nan 8.230 nan 0.000 0.431 407 I N -0.954 119.579 120.570 -0.062 0.000 2.208 407 I HA -0.334 3.840 4.170 0.008 0.000 0.245 407 I C 2.846 178.994 176.117 0.051 0.000 1.097 407 I CA 1.543 62.903 61.300 0.099 0.000 1.363 407 I CB -0.275 37.796 38.000 0.117 0.000 1.051 407 I HN 0.228 nan 8.210 nan 0.000 0.413 408 S N 0.286 115.974 115.700 -0.020 0.000 2.383 408 S HA -0.186 4.289 4.470 0.008 0.000 0.227 408 S C 1.645 176.254 174.600 0.015 0.000 1.026 408 S CA 1.670 59.855 58.200 -0.026 0.000 0.981 408 S CB -0.197 62.947 63.200 -0.094 0.000 0.818 408 S HN 0.369 nan 8.310 nan 0.000 0.472 409 D N 0.867 121.291 120.400 0.039 0.000 2.213 409 D HA 0.123 4.768 4.640 0.008 0.000 0.205 409 D C 0.564 176.919 176.300 0.091 0.000 0.961 409 D CA 0.735 54.776 54.000 0.069 0.000 0.853 409 D CB -0.073 40.785 40.800 0.098 0.000 0.967 409 D HN 0.332 nan 8.370 nan 0.000 0.496 410 N N -0.636 118.136 118.700 0.119 0.000 2.785 410 N HA 0.070 4.814 4.740 0.008 0.000 0.224 410 N C -2.438 173.201 175.510 0.215 0.000 1.448 410 N CA -0.904 52.242 53.050 0.159 0.000 0.748 410 N CB 1.333 39.936 38.487 0.193 0.000 1.385 410 N HN -0.158 nan 8.380 nan 0.000 0.538 411 P HA 0.061 nan 4.420 nan 0.000 0.231 411 P C 0.925 178.262 177.300 0.062 0.000 1.168 411 P CA 0.504 63.679 63.100 0.126 0.000 0.779 411 P CB 0.564 32.305 31.700 0.069 0.000 0.844 412 S N 0.624 116.360 115.700 0.060 0.000 2.383 412 S HA -0.127 4.348 4.470 0.008 0.000 0.227 412 S C 1.848 176.469 174.600 0.035 0.000 1.026 412 S CA 0.971 59.189 58.200 0.030 0.000 0.981 412 S CB -0.716 62.505 63.200 0.035 0.000 0.818 412 S HN 0.310 nan 8.310 nan 0.000 0.472 413 E N 0.143 120.388 120.200 0.075 0.000 2.147 413 E HA -0.180 4.175 4.350 0.008 0.000 0.199 413 E C 0.221 176.823 176.600 0.003 0.000 1.005 413 E CA 1.043 57.487 56.400 0.075 0.000 0.810 413 E CB -0.109 29.696 29.700 0.175 0.000 0.736 413 E HN 0.408 nan 8.360 nan 0.000 0.460 414 I N 1.046 121.582 120.570 -0.055 0.000 3.654 414 I HA 0.049 4.224 4.170 0.008 0.000 0.337 414 I C -0.461 175.664 176.117 0.013 0.000 1.568 414 I CA -0.169 61.081 61.300 -0.082 0.000 1.115 414 I CB 0.112 37.927 38.000 -0.308 0.000 1.300 414 I HN -0.078 nan 8.210 nan 0.000 0.471 415 N N 1.852 120.542 118.700 -0.017 0.000 2.716 415 N HA -0.300 4.445 4.740 0.008 0.000 0.250 415 N C 0.443 175.774 175.510 -0.298 0.000 1.033 415 N CA 0.830 53.819 53.050 -0.100 0.000 0.727 415 N CB -0.928 37.539 38.487 -0.033 0.000 0.950 415 N HN 0.540 nan 8.380 nan 0.000 0.541 416 Q N -1.671 118.026 119.800 -0.172 0.000 2.461 416 Q HA -0.234 4.111 4.340 0.008 0.000 0.264 416 Q C -0.658 175.200 176.000 -0.237 0.000 1.085 416 Q CA 1.069 56.772 55.803 -0.168 0.000 1.006 416 Q CB -0.983 27.669 28.738 -0.144 0.000 1.437 416 Q HN 0.588 nan 8.270 nan 0.000 0.514 417 H N -0.406 118.636 119.070 -0.046 0.000 2.998 417 H HA 0.106 4.667 4.556 0.008 0.000 0.241 417 H C 1.367 176.660 175.328 -0.059 0.000 1.852 417 H CA 1.091 57.105 56.048 -0.057 0.000 1.419 417 H CB -0.127 29.599 29.762 -0.061 0.000 1.793 417 H HN 0.440 nan 8.280 nan 0.000 0.553 418 T N -2.411 112.145 114.554 0.003 0.000 3.010 418 T HA 0.107 4.461 4.350 0.008 0.000 0.257 418 T C 1.848 176.443 174.700 -0.176 0.000 1.020 418 T CA -0.208 61.883 62.100 -0.016 0.000 0.938 418 T CB 0.136 69.014 68.868 0.016 0.000 1.049 418 T HN 0.220 nan 8.240 nan 0.000 0.522 419 L N 1.137 122.247 121.223 -0.189 0.000 2.179 419 L HA 0.213 4.558 4.340 0.008 0.000 0.208 419 L C 0.991 177.598 176.870 -0.438 0.000 1.096 419 L CA 0.847 55.502 54.840 -0.308 0.000 0.779 419 L CB -0.005 41.956 42.059 -0.163 0.000 0.922 419 L HN 0.271 nan 8.230 nan 0.000 0.443 420 D N -0.833 119.411 120.400 -0.259 0.000 2.396 420 D HA 0.038 4.682 4.640 0.008 0.000 0.225 420 D C 0.763 176.996 176.300 -0.111 0.000 1.121 420 D CA -0.268 53.624 54.000 -0.180 0.000 0.853 420 D CB 0.886 41.648 40.800 -0.064 0.000 1.043 420 D HN -0.075 nan 8.370 nan 0.000 0.500 421 F N 2.297 122.291 119.950 0.075 0.000 2.186 421 F HA 0.042 4.574 4.527 0.008 0.000 0.299 421 F C 2.544 178.400 175.800 0.093 0.000 1.090 421 F CA 1.064 59.126 58.000 0.103 0.000 1.307 421 F CB -0.756 38.341 39.000 0.162 0.000 1.019 421 F HN 0.513 nan 8.300 nan 0.000 0.489 422 G N -0.175 108.769 108.800 0.239 0.000 2.491 422 G HA2 -0.276 3.689 3.960 0.008 0.000 0.218 422 G HA3 -0.276 3.689 3.960 0.008 0.000 0.218 422 G C 1.908 176.873 174.900 0.108 0.000 1.180 422 G CA 0.832 46.021 45.100 0.147 0.000 0.774 422 G HN 0.231 nan 8.290 nan 0.000 0.562 423 R N 0.291 120.834 120.500 0.071 0.000 2.092 423 R HA 0.062 4.406 4.340 0.008 0.000 0.231 423 R C 3.055 179.385 176.300 0.049 0.000 1.119 423 R CA 1.022 57.141 56.100 0.032 0.000 0.970 423 R CB -0.308 29.983 30.300 -0.014 0.000 0.864 423 R HN 0.366 nan 8.270 nan 0.000 0.440 424 A N 1.391 124.270 122.820 0.100 0.000 1.877 424 A HA -0.234 4.091 4.320 0.008 0.000 0.216 424 A C 2.034 179.744 177.584 0.210 0.000 1.186 424 A CA 1.591 53.707 52.037 0.132 0.000 0.620 424 A CB -0.413 18.738 19.000 0.253 0.000 0.822 424 A HN 0.240 nan 8.150 nan 0.000 0.443 425 K N -0.248 120.299 120.400 0.243 0.000 2.063 425 K HA -0.055 4.269 4.320 0.008 0.000 0.208 425 K C 0.792 177.506 176.600 0.189 0.000 1.048 425 K CA 1.109 57.541 56.287 0.242 0.000 0.928 425 K CB -0.410 32.197 32.500 0.178 0.000 0.713 425 K HN 0.283 nan 8.250 nan 0.000 0.442 431 I N 1.898 122.576 120.570 0.180 0.000 2.163 431 I HA -0.220 3.955 4.170 0.008 0.000 0.243 431 I C 2.517 178.740 176.117 0.176 0.000 1.085 431 I CA 1.743 63.137 61.300 0.157 0.000 1.347 431 I CB -0.085 38.036 38.000 0.201 0.000 1.044 431 I HN 0.041 nan 8.210 nan 0.000 0.408 432 A N 0.696 123.628 122.820 0.188 0.000 1.902 432 A HA -0.220 4.104 4.320 0.008 0.000 0.217 432 A C 2.265 180.174 177.584 0.541 0.000 1.181 432 A CA 1.602 53.788 52.037 0.248 0.000 0.623 432 A CB -0.463 18.673 19.000 0.227 0.000 0.818 432 A HN 0.323 nan 8.150 nan 0.000 0.443 433 K N -0.085 120.569 120.400 0.424 0.000 2.280 433 K HA -0.130 4.194 4.320 0.008 0.000 0.202 433 K C 1.667 178.378 176.600 0.185 0.000 1.047 433 K CA 1.249 57.741 56.287 0.342 0.000 0.942 433 K CB -0.145 32.478 32.500 0.205 0.000 0.739 433 K HN 0.628 nan 8.250 nan 0.000 0.457 434 E N 0.039 120.320 120.200 0.136 0.000 2.219 434 E HA -0.187 4.168 4.350 0.008 0.000 0.198 434 E C 1.355 177.861 176.600 -0.155 0.000 0.998 434 E CA 0.926 57.301 56.400 -0.041 0.000 0.818 434 E CB -0.026 29.593 29.700 -0.134 0.000 0.741 434 E HN 0.498 nan 8.360 nan 0.000 0.477 435 H N -1.689 117.383 119.070 0.003 0.000 2.551 435 H HA -0.000 4.560 4.556 0.007 0.000 0.271 435 H C 1.319 176.553 175.328 -0.156 0.000 0.984 435 H CA 0.147 56.115 56.048 -0.134 0.000 1.164 435 H CB 0.220 29.900 29.762 -0.136 0.000 1.437 435 H HN 0.296 nan 8.280 nan 0.000 0.550 436 Y N 1.564 121.774 120.300 -0.150 0.000 2.145 436 Y HA -0.277 4.278 4.550 0.008 0.000 0.286 436 Y C 2.830 178.656 175.900 -0.124 0.000 1.145 436 Y CA 1.509 59.395 58.100 -0.358 0.000 1.148 436 Y CB 0.056 38.186 38.460 -0.550 0.000 0.981 436 Y HN 0.032 nan 8.280 nan 0.000 0.507 437 S N 0.015 115.587 115.700 -0.212 0.000 2.370 437 S HA -0.250 4.225 4.470 0.008 0.000 0.226 437 S C 2.204 176.696 174.600 -0.181 0.000 1.033 437 S CA 1.323 59.375 58.200 -0.246 0.000 1.011 437 S CB -0.822 62.282 63.200 -0.160 0.000 0.852 437 S HN 0.649 nan 8.310 nan 0.000 0.457 438 A N 0.183 122.888 122.820 -0.192 0.000 1.933 438 A HA 0.028 4.353 4.320 0.008 0.000 0.218 438 A C 1.838 179.329 177.584 -0.155 0.000 1.175 438 A CA 1.435 53.353 52.037 -0.198 0.000 0.628 438 A CB -0.865 17.966 19.000 -0.281 0.000 0.814 438 A HN 0.588 nan 8.150 nan 0.000 0.444 439 F N -2.266 117.645 119.950 -0.066 0.000 2.163 439 F HA -0.032 4.499 4.527 0.008 0.000 0.297 439 F C 2.173 177.936 175.800 -0.061 0.000 1.094 439 F CA 1.150 59.136 58.000 -0.023 0.000 1.290 439 F CB -0.864 38.159 39.000 0.038 0.000 1.017 439 F HN 0.403 nan 8.300 nan 0.000 0.483 440 Y N 0.716 120.936 120.300 -0.133 0.000 2.231 440 Y HA -0.027 4.528 4.550 0.008 0.000 0.294 440 Y C 2.260 178.160 175.900 -0.000 0.000 1.120 440 Y CA 1.380 59.380 58.100 -0.167 0.000 1.141 440 Y CB -0.281 37.862 38.460 -0.529 0.000 1.022 440 Y HN -0.156 nan 8.280 nan 0.000 0.523 441 K N -0.166 120.342 120.400 0.179 0.000 2.103 441 K HA -0.153 4.171 4.320 0.008 0.000 0.207 441 K C -0.745 175.962 176.600 0.178 0.000 1.048 441 K CA 1.797 58.266 56.287 0.303 0.000 0.930 441 K CB -1.329 31.286 32.500 0.191 0.000 0.716 441 K HN 0.317 nan 8.250 nan 0.000 0.444 442 P HA -0.117 nan 4.420 nan 0.000 0.222 442 P C 0.892 178.148 177.300 -0.074 0.000 1.147 442 P CA 1.003 64.100 63.100 -0.005 0.000 0.790 442 P CB -0.006 31.687 31.700 -0.011 0.000 0.780 443 L N -2.083 119.050 121.223 -0.150 0.000 2.549 443 L HA -0.060 4.284 4.340 0.008 0.000 0.229 443 L C 1.758 178.475 176.870 -0.255 0.000 1.158 443 L CA 0.755 55.439 54.840 -0.260 0.000 0.842 443 L CB -0.419 41.385 42.059 -0.426 0.000 0.952 443 L HN -0.056 nan 8.230 nan 0.000 0.452 444 V N -1.291 118.525 119.914 -0.162 0.000 2.854 444 V HA -0.058 4.067 4.120 0.008 0.000 0.236 444 V C 2.186 178.188 176.094 -0.154 0.000 1.157 444 V CA 0.755 62.933 62.300 -0.203 0.000 1.187 444 V CB 0.351 31.923 31.823 -0.418 0.000 0.949 444 V HN 0.232 nan 8.190 nan 0.000 0.488 445 E N 0.873 121.032 120.200 -0.067 0.000 2.085 445 E HA -0.238 4.116 4.350 0.008 0.000 0.194 445 E C 1.819 178.395 176.600 -0.040 0.000 0.994 445 E CA 1.688 58.071 56.400 -0.030 0.000 0.801 445 E CB 0.060 29.783 29.700 0.037 0.000 0.743 445 E HN 0.508 nan 8.360 nan 0.000 0.453 446 E N -0.524 119.643 120.200 -0.055 0.000 2.474 446 E HA 0.024 4.379 4.350 0.008 0.000 0.195 446 E C 1.344 177.892 176.600 -0.086 0.000 1.039 446 E CA 0.072 56.442 56.400 -0.050 0.000 0.881 446 E CB 0.568 30.241 29.700 -0.045 0.000 0.970 446 E HN 0.390 nan 8.360 nan 0.000 0.486 447 I N -0.084 120.406 120.570 -0.133 0.000 3.136 447 I HA -0.047 4.128 4.170 0.008 0.000 0.262 447 I C 1.955 178.026 176.117 -0.077 0.000 1.132 447 I CA 0.994 62.161 61.300 -0.221 0.000 1.450 447 I CB -0.667 37.093 38.000 -0.400 0.000 1.315 447 I HN -0.022 nan 8.210 nan 0.000 0.460 448 S N -0.460 115.230 115.700 -0.016 0.000 2.604 448 S HA 0.327 4.802 4.470 0.008 0.000 0.235 448 S C 1.091 175.708 174.600 0.028 0.000 1.043 448 S CA 0.050 58.300 58.200 0.083 0.000 0.997 448 S CB 0.299 63.583 63.200 0.139 0.000 0.956 448 S HN 0.266 nan 8.310 nan 0.000 0.535 449 G N 2.242 111.029 108.800 -0.022 0.000 2.543 449 G HA2 0.494 4.459 3.960 0.008 0.000 0.267 449 G HA3 0.494 4.459 3.960 0.008 0.000 0.267 449 G C -1.721 173.187 174.900 0.012 0.000 1.406 449 G CA -1.343 43.743 45.100 -0.023 0.000 1.048 449 G HN 0.129 nan 8.290 nan 0.000 0.548 450 P HA -0.068 nan 4.420 nan 0.000 0.220 450 P C 1.819 179.132 177.300 0.022 0.000 1.148 450 P CA 1.579 64.695 63.100 0.026 0.000 0.803 450 P CB -0.102 31.600 31.700 0.002 0.000 0.782 451 G N 0.787 109.588 108.800 0.001 0.000 2.421 451 G HA2 -0.211 3.754 3.960 0.008 0.000 0.216 451 G HA3 -0.211 3.754 3.960 0.008 0.000 0.216 451 G C 1.807 176.750 174.900 0.071 0.000 1.171 451 G CA 1.039 46.149 45.100 0.017 0.000 0.775 451 G HN 0.340 nan 8.290 nan 0.000 0.543 452 A N 0.798 123.643 122.820 0.041 0.000 1.902 452 A HA 0.030 4.355 4.320 0.008 0.000 0.217 452 A C 2.328 179.927 177.584 0.024 0.000 1.181 452 A CA 1.427 53.501 52.037 0.062 0.000 0.623 452 A CB -0.263 18.755 19.000 0.030 0.000 0.818 452 A HN 0.280 nan 8.150 nan 0.000 0.443 453 I N -1.761 118.796 120.570 -0.021 0.000 2.252 453 I HA -0.175 4.000 4.170 0.008 0.000 0.245 453 I C 2.314 178.391 176.117 -0.067 0.000 1.102 453 I CA 1.103 62.325 61.300 -0.129 0.000 1.385 453 I CB -1.657 36.303 38.000 -0.067 0.000 1.064 453 I HN 0.507 nan 8.210 nan 0.000 0.414 454 Y N 2.736 122.984 120.300 -0.087 0.000 2.114 454 Y HA -0.302 4.254 4.550 0.010 0.000 0.282 454 Y C 2.494 178.388 175.900 -0.010 0.000 1.165 454 Y CA 1.960 60.045 58.100 -0.024 0.000 1.148 454 Y CB -0.338 38.125 38.460 0.006 0.000 0.972 454 Y HN 0.239 nan 8.280 nan 0.000 0.504 455 N N 0.072 118.795 118.700 0.039 0.000 2.142 455 N HA -0.149 4.596 4.740 0.008 0.000 0.186 455 N C 1.983 177.222 175.510 -0.452 0.000 1.023 455 N CA 1.349 54.313 53.050 -0.143 0.000 0.852 455 N CB -0.757 37.722 38.487 -0.012 0.000 0.998 455 N HN 0.493 nan 8.380 nan 0.000 0.424 456 A N 0.994 123.481 122.820 -0.555 0.000 1.933 456 A HA -0.047 4.278 4.320 0.008 0.000 0.218 456 A C 2.185 179.499 177.584 -0.451 0.000 1.175 456 A CA 0.974 52.599 52.037 -0.687 0.000 0.628 456 A CB -0.572 18.148 19.000 -0.466 0.000 0.814 456 A HN 0.242 nan 8.150 nan 0.000 0.444 457 L N -2.208 118.793 121.223 -0.370 0.000 2.558 457 L HA 0.236 4.580 4.340 0.008 0.000 0.225 457 L C 1.702 178.414 176.870 -0.264 0.000 1.128 457 L CA 0.635 55.247 54.840 -0.380 0.000 0.868 457 L CB 0.174 41.916 42.059 -0.529 0.000 1.006 457 L HN 0.587 nan 8.230 nan 0.000 0.454 458 G N -1.535 107.083 108.800 -0.304 0.000 3.246 458 G HA2 0.131 4.096 3.960 0.008 0.000 0.218 458 G HA3 0.131 4.096 3.960 0.008 0.000 0.218 458 G C 0.557 175.135 174.900 -0.537 0.000 0.978 458 G CA -0.259 44.559 45.100 -0.469 0.000 0.825 458 G HN 0.554 nan 8.290 nan 0.000 0.546 459 G N -0.368 108.156 108.800 -0.461 0.000 2.758 459 G HA2 0.327 4.291 3.960 0.008 0.000 0.686 459 G HA3 0.327 4.291 3.960 0.008 0.000 0.686 459 G C 1.124 175.821 174.900 -0.338 0.000 1.389 459 G CA 0.800 45.694 45.100 -0.343 0.000 0.845 459 G HN 1.757 nan 8.290 nan 0.000 0.572 460 A N 0.565 123.430 122.820 0.074 0.000 1.873 460 A HA 0.013 4.338 4.320 0.008 0.000 0.218 460 A C 2.993 180.630 177.584 0.088 0.000 1.193 460 A CA 3.741 55.959 52.037 0.303 0.000 0.629 460 A CB -1.201 18.009 19.000 0.349 0.000 0.826 460 A HN 2.518 nan 8.150 nan 0.000 0.447 461 S N 0.413 116.112 115.700 -0.001 0.000 2.380 461 S HA -0.300 4.175 4.470 0.008 0.000 0.229 461 S C 1.838 176.375 174.600 -0.106 0.000 1.043 461 S CA 1.637 59.816 58.200 -0.034 0.000 1.038 461 S CB -0.979 62.191 63.200 -0.049 0.000 0.872 461 S HN 0.721 nan 8.310 nan 0.000 0.456 462 N N 0.203 118.730 118.700 -0.288 0.000 2.381 462 N HA -0.049 4.695 4.740 0.008 0.000 0.182 462 N C 0.071 175.303 175.510 -0.464 0.000 1.025 462 N CA 1.011 53.777 53.050 -0.473 0.000 0.888 462 N CB -0.080 37.931 38.487 -0.794 0.000 0.965 462 N HN 0.502 nan 8.380 nan 0.000 0.438 463 F N 0.006 119.948 119.950 -0.013 0.000 2.654 463 F HA 0.332 4.864 4.527 0.009 0.000 0.303 463 F C 0.070 175.938 175.800 0.113 0.000 1.099 463 F CA -0.168 57.868 58.000 0.060 0.000 1.270 463 F CB 0.524 39.546 39.000 0.037 0.000 1.024 463 F HN -0.278 nan 8.300 nan 0.000 0.548 464 T N 0.434 115.110 114.554 0.204 0.000 2.824 464 T HA 0.629 4.984 4.350 0.008 0.000 0.282 464 T C -0.007 174.766 174.700 0.121 0.000 0.993 464 T CA -0.556 61.645 62.100 0.168 0.000 0.967 464 T CB 2.055 71.008 68.868 0.141 0.000 0.960 464 T HN 0.118 nan 8.240 nan 0.000 0.441 465 T N -0.892 113.740 114.554 0.129 0.000 2.843 465 T HA 0.530 4.885 4.350 0.008 0.000 0.302 465 T C -0.304 174.466 174.700 0.117 0.000 1.232 465 T CA -0.874 61.292 62.100 0.111 0.000 1.009 465 T CB 1.131 70.070 68.868 0.118 0.000 1.254 465 T HN 0.341 nan 8.240 nan 0.000 0.504 466 T N 2.519 117.131 114.554 0.098 0.000 2.902 466 T HA 0.168 4.522 4.350 0.008 0.000 0.301 466 T C 0.066 174.848 174.700 0.135 0.000 1.012 466 T CA 0.276 62.439 62.100 0.104 0.000 1.151 466 T CB -0.269 68.641 68.868 0.070 0.000 0.946 466 T HN 0.764 nan 8.240 nan 0.000 0.542 467 H N 3.763 122.862 119.070 0.048 0.000 2.803 467 H HA 0.331 4.892 4.556 0.008 0.000 0.330 467 H C 0.193 175.546 175.328 0.042 0.000 1.057 467 H CA 0.052 56.131 56.048 0.051 0.000 1.458 467 H CB 0.346 30.136 29.762 0.047 0.000 1.470 467 H HN 0.497 nan 8.280 nan 0.000 0.560 468 R N 4.530 124.786 120.500 -0.407 0.000 2.604 468 R HA 0.402 4.747 4.340 0.008 0.000 0.281 468 R C -0.632 175.441 176.300 -0.379 0.000 1.020 468 R CA -1.108 54.803 56.100 -0.316 0.000 0.899 468 R CB 2.450 32.683 30.300 -0.112 0.000 1.205 468 R HN 0.770 nan 8.270 nan 0.000 0.450 469 R N 0.578 120.918 120.500 -0.267 0.000 2.854 469 R HA 0.629 4.973 4.340 0.008 0.000 0.271 469 R C -0.255 176.009 176.300 -0.060 0.000 0.996 469 R CA -0.649 55.355 56.100 -0.161 0.000 0.961 469 R CB 1.705 31.927 30.300 -0.131 0.000 1.182 469 R HN 0.626 nan 8.270 nan 0.000 0.479 470 S N -0.343 115.345 115.700 -0.020 0.000 2.924 470 S HA -0.224 4.251 4.470 0.008 0.000 0.634 470 S C -0.317 174.294 174.600 0.018 0.000 3.063 470 S CA 1.268 59.473 58.200 0.008 0.000 3.276 470 S CB -0.826 62.381 63.200 0.013 0.000 0.332 470 S HN 1.116 nan 8.310 nan 0.000 1.789 471 T N -0.218 114.357 114.554 0.034 0.000 2.855 471 T HA 0.691 5.046 4.350 0.008 0.000 0.281 471 T C 0.669 175.411 174.700 0.070 0.000 1.007 471 T CA 0.763 62.886 62.100 0.038 0.000 1.009 471 T CB 0.979 69.861 68.868 0.023 0.000 0.983 471 T HN 2.441 nan 8.240 nan 0.000 0.455 472 G N 3.209 112.052 108.800 0.072 0.000 2.615 472 G HA2 -0.014 3.951 3.960 0.008 0.000 0.218 472 G HA3 -0.014 3.951 3.960 0.008 0.000 0.218 472 G C -2.383 172.580 174.900 0.105 0.000 1.339 472 G CA -0.566 44.599 45.100 0.108 0.000 0.884 472 G HN 0.942 nan 8.290 nan 0.000 0.559 476 P HA 0.099 nan 4.420 nan 0.000 0.231 476 P C 0.339 177.414 177.300 -0.376 0.000 1.811 476 P CA -0.074 62.754 63.100 -0.453 0.000 1.051 476 P CB -0.155 31.216 31.700 -0.548 0.000 1.951 477 T N -2.434 112.011 114.554 -0.182 0.000 3.044 477 T HA 0.165 4.520 4.350 0.008 0.000 0.260 477 T C 0.654 175.346 174.700 -0.013 0.000 1.019 477 T CA -0.056 62.007 62.100 -0.061 0.000 0.921 477 T CB -0.142 68.753 68.868 0.045 0.000 1.053 477 T HN 0.361 nan 8.240 nan 0.000 0.533 478 T N -1.870 112.670 114.554 -0.023 0.000 2.883 478 T HA 0.575 4.929 4.350 0.008 0.000 0.296 478 T C -2.578 172.141 174.700 0.032 0.000 1.117 478 T CA -1.789 60.320 62.100 0.016 0.000 1.006 478 T CB 2.015 70.900 68.868 0.028 0.000 1.191 478 T HN -0.346 nan 8.240 nan 0.000 0.508 479 P HA 0.003 nan 4.420 nan 0.000 0.215 479 P C -1.370 176.021 177.300 0.151 0.000 1.153 479 P CA 1.404 64.573 63.100 0.114 0.000 0.853 479 P CB -1.003 30.777 31.700 0.133 0.000 0.788 480 P HA -0.101 nan 4.420 nan 0.000 0.219 480 P C 1.378 178.701 177.300 0.038 0.000 1.150 480 P CA 1.478 64.722 63.100 0.240 0.000 0.814 480 P CB -0.239 31.645 31.700 0.307 0.000 0.787 481 R N -0.178 120.292 120.500 -0.049 0.000 2.092 481 R HA 0.000 4.345 4.340 0.008 0.000 0.231 481 R C 2.346 178.504 176.300 -0.236 0.000 1.119 481 R CA 0.693 56.668 56.100 -0.208 0.000 0.970 481 R CB -1.720 28.483 30.300 -0.161 0.000 0.864 481 R HN 0.170 nan 8.270 nan 0.000 0.440 482 V N 1.483 121.341 119.914 -0.093 0.000 2.343 482 V HA -0.227 3.898 4.120 0.008 0.000 0.247 482 V C 2.350 178.461 176.094 0.029 0.000 1.051 482 V CA 1.487 63.794 62.300 0.011 0.000 1.036 482 V CB -0.434 31.445 31.823 0.092 0.000 0.654 482 V HN 0.091 nan 8.190 nan 0.000 0.451 483 L N -0.486 120.753 121.223 0.028 0.000 2.056 483 L HA -0.173 4.172 4.340 0.008 0.000 0.207 483 L C 2.530 179.353 176.870 -0.079 0.000 1.078 483 L CA 1.902 56.767 54.840 0.041 0.000 0.749 483 L CB -0.836 41.352 42.059 0.216 0.000 0.901 483 L HN 0.378 nan 8.230 nan 0.000 0.433 484 Q N -0.920 118.623 119.800 -0.428 0.000 2.124 484 Q HA -0.173 4.172 4.340 0.008 0.000 0.202 484 Q C 2.100 177.763 176.000 -0.561 0.000 0.977 484 Q CA 1.799 57.042 55.803 -0.932 0.000 0.850 484 Q CB 0.105 27.833 28.738 -1.683 0.000 0.901 484 Q HN 0.368 nan 8.270 nan 0.000 0.429 485 V N -0.454 119.134 119.914 -0.543 0.000 2.446 485 V HA -0.115 4.010 4.120 0.008 0.000 0.244 485 V C 1.196 176.912 176.094 -0.629 0.000 1.039 485 V CA 1.356 63.239 62.300 -0.694 0.000 1.045 485 V CB -0.227 30.969 31.823 -1.044 0.000 0.681 485 V HN 0.326 nan 8.190 nan 0.000 0.459 486 F N -2.038 117.833 119.950 -0.132 0.000 2.724 486 F HA 0.236 4.766 4.527 0.006 0.000 0.306 486 F C 1.557 177.297 175.800 -0.100 0.000 1.100 486 F CA -0.041 57.916 58.000 -0.072 0.000 1.255 486 F CB -0.065 38.913 39.000 -0.036 0.000 1.072 486 F HN 0.106 nan 8.300 nan 0.000 0.589 487 C N -1.088 118.199 119.300 -0.022 0.000 3.642 487 C HA 0.245 4.709 4.460 0.008 0.000 0.305 487 C C 0.289 175.196 174.990 -0.138 0.000 1.492 487 C CA -0.399 58.509 59.018 -0.185 0.000 1.809 487 C CB -0.378 27.078 27.740 -0.474 0.000 2.639 487 C HN 0.155 nan 8.230 nan 0.000 0.672 488 D N 1.117 121.496 120.400 -0.035 0.000 2.396 488 D HA 0.485 5.130 4.640 0.008 0.000 0.225 488 D C 0.844 177.159 176.300 0.025 0.000 1.121 488 D CA 0.057 54.103 54.000 0.076 0.000 0.853 488 D CB 1.465 42.409 40.800 0.239 0.000 1.043 488 D HN 0.248 nan 8.370 nan 0.000 0.500 489 A N 3.761 126.589 122.820 0.013 0.000 2.014 489 A HA -0.162 4.163 4.320 0.008 0.000 0.218 489 A C 1.814 179.546 177.584 0.246 0.000 1.163 489 A CA 1.361 53.418 52.037 0.032 0.000 0.652 489 A CB -0.590 18.359 19.000 -0.086 0.000 0.808 489 A HN 0.788 nan 8.150 nan 0.000 0.449 490 H N 0.250 119.414 119.070 0.157 0.000 2.333 490 H HA -0.118 4.442 4.556 0.007 0.000 0.302 490 H C 1.735 177.142 175.328 0.133 0.000 1.075 490 H CA 1.986 58.139 56.048 0.175 0.000 1.348 490 H CB -0.384 29.461 29.762 0.137 0.000 1.393 490 H HN 0.444 nan 8.280 nan 0.000 0.509 491 D N -0.322 120.020 120.400 -0.097 0.000 2.149 491 D HA -0.137 4.508 4.640 0.008 0.000 0.198 491 D C 1.801 178.023 176.300 -0.130 0.000 0.990 491 D CA 1.479 55.377 54.000 -0.170 0.000 0.839 491 D CB 0.045 40.836 40.800 -0.015 0.000 0.948 491 D HN 0.428 nan 8.370 nan 0.000 0.460 492 K N -0.516 119.859 120.400 -0.042 0.000 2.243 492 K HA 0.177 4.502 4.320 0.008 0.000 0.201 492 K C 1.264 177.858 176.600 -0.011 0.000 1.051 492 K CA 0.524 56.802 56.287 -0.016 0.000 0.970 492 K CB 0.330 32.838 32.500 0.013 0.000 0.755 492 K HN 0.084 nan 8.250 nan 0.000 0.465 493 G N 1.491 110.311 108.800 0.033 0.000 2.547 493 G HA2 0.142 4.107 3.960 0.008 0.000 0.291 493 G HA3 0.142 4.107 3.960 0.008 0.000 0.291 493 G C -2.173 172.519 174.900 -0.347 0.000 1.211 493 G CA -1.037 43.984 45.100 -0.130 0.000 0.950 493 G HN -0.070 nan 8.290 nan 0.000 0.504 494 P HA 0.227 nan 4.420 nan 0.000 0.266 494 P C -0.666 176.199 177.300 -0.725 0.000 1.381 494 P CA -0.204 62.467 63.100 -0.715 0.000 0.940 494 P CB 0.099 31.303 31.700 -0.827 0.000 1.435 495 F N -0.250 119.627 119.950 -0.122 0.000 2.399 495 F HA 0.317 4.848 4.527 0.007 0.000 0.334 495 F C 0.806 176.659 175.800 0.089 0.000 1.097 495 F CA -1.317 56.661 58.000 -0.036 0.000 1.076 495 F CB 1.051 40.032 39.000 -0.032 0.000 1.162 495 F HN -0.392 nan 8.300 nan 0.000 0.495 496 V N 1.967 122.035 119.914 0.256 0.000 2.407 496 V HA 0.509 4.633 4.120 0.008 0.000 0.278 496 V C -0.155 176.042 176.094 0.172 0.000 1.037 496 V CA -0.323 62.109 62.300 0.221 0.000 0.900 496 V CB 1.315 33.216 31.823 0.130 0.000 0.983 496 V HN 0.815 nan 8.190 nan 0.000 0.459 497 S N 2.191 117.953 115.700 0.103 0.000 2.548 497 S HA 0.564 5.038 4.470 0.008 0.000 0.286 497 S C -0.254 174.301 174.600 -0.075 0.000 1.098 497 S CA -0.567 57.612 58.200 -0.034 0.000 0.930 497 S CB 1.806 64.912 63.200 -0.156 0.000 1.070 497 S HN 0.920 nan 8.310 nan 0.000 0.480 498 D N 2.172 122.546 120.400 -0.043 0.000 2.535 498 D HA 0.191 4.835 4.640 0.008 0.000 0.229 498 D C 0.520 176.792 176.300 -0.047 0.000 1.238 498 D CA -0.183 53.793 54.000 -0.039 0.000 0.824 498 D CB -0.343 40.453 40.800 -0.007 0.000 1.045 498 D HN 0.348 nan 8.370 nan 0.000 0.500 499 N N 0.575 119.239 118.700 -0.060 0.000 2.270 499 N HA 0.110 4.854 4.740 0.008 0.000 0.181 499 N C 0.745 176.215 175.510 -0.066 0.000 1.016 499 N CA 0.945 53.971 53.050 -0.040 0.000 0.870 499 N CB 0.277 38.748 38.487 -0.025 0.000 0.979 499 N HN 0.586 nan 8.380 nan 0.000 0.431 500 I N -4.531 115.974 120.570 -0.108 0.000 3.074 500 I HA 0.699 4.874 4.170 0.008 0.000 0.310 500 I C -0.542 175.494 176.117 -0.136 0.000 1.153 500 I CA -1.758 59.465 61.300 -0.129 0.000 0.993 500 I CB 1.765 39.666 38.000 -0.165 0.000 1.237 500 I HN -0.222 nan 8.210 nan 0.000 0.443 501 A N 2.748 125.483 122.820 -0.141 0.000 2.507 501 A HA 0.306 4.631 4.320 0.008 0.000 0.235 501 A C 0.470 177.963 177.584 -0.151 0.000 1.070 501 A CA -0.050 51.911 52.037 -0.127 0.000 0.768 501 A CB 0.043 18.966 19.000 -0.129 0.000 1.011 501 A HN 0.802 nan 8.150 nan 0.000 0.502 502 R N -0.175 120.279 120.500 -0.077 0.000 2.801 502 R HA 0.075 4.419 4.340 0.008 0.000 0.273 502 R C -0.808 175.466 176.300 -0.043 0.000 1.080 502 R CA -0.041 56.048 56.100 -0.019 0.000 1.197 502 R CB 0.330 30.668 30.300 0.063 0.000 1.109 502 R HN 0.775 nan 8.270 nan 0.000 0.535 503 W N 1.466 122.780 121.300 0.023 0.000 2.223 503 W HA -0.060 4.604 4.660 0.006 0.000 0.334 503 W C 0.478 177.004 176.519 0.010 0.000 1.334 503 W CA 0.832 58.188 57.345 0.017 0.000 1.246 503 W CB 0.262 29.734 29.460 0.020 0.000 1.184 503 W HN 0.574 nan 8.180 nan 0.000 0.563 504 Q N 0.507 120.452 119.800 0.242 0.000 2.478 504 Q HA -0.193 4.151 4.340 0.008 0.000 0.286 504 Q C -0.381 175.644 176.000 0.041 0.000 1.299 504 Q CA 0.576 56.460 55.803 0.136 0.000 0.826 504 Q CB -2.224 26.633 28.738 0.199 0.000 1.199 504 Q HN 0.460 nan 8.270 nan 0.000 0.451 505 T N 1.321 115.873 114.554 -0.003 0.000 2.806 505 T HA 0.266 4.620 4.350 0.008 0.000 0.290 505 T C 0.423 175.091 174.700 -0.053 0.000 0.966 505 T CA -0.724 61.361 62.100 -0.025 0.000 1.060 505 T CB 0.712 69.557 68.868 -0.038 0.000 0.927 505 T HN 0.148 nan 8.240 nan 0.000 0.485 506 N N 1.938 120.611 118.700 -0.045 0.000 2.492 506 N HA 0.013 4.758 4.740 0.008 0.000 0.262 506 N C 1.371 176.851 175.510 -0.049 0.000 1.202 506 N CA -0.144 52.874 53.050 -0.054 0.000 0.926 506 N CB 1.502 39.968 38.487 -0.035 0.000 1.078 506 N HN 0.350 nan 8.380 nan 0.000 0.454 507 V N 4.012 123.894 119.914 -0.053 0.000 2.594 507 V HA -0.202 3.923 4.120 0.008 0.000 0.253 507 V C 2.281 178.351 176.094 -0.039 0.000 1.069 507 V CA 1.734 64.004 62.300 -0.049 0.000 1.082 507 V CB -0.323 31.471 31.823 -0.048 0.000 0.680 507 V HN 0.700 nan 8.190 nan 0.000 0.469 508 R N 1.327 121.807 120.500 -0.032 0.000 2.307 508 R HA -0.002 4.343 4.340 0.008 0.000 0.199 508 R C 0.768 177.054 176.300 -0.023 0.000 1.000 508 R CA 1.222 57.307 56.100 -0.025 0.000 1.023 508 R CB -0.196 30.093 30.300 -0.018 0.000 0.908 508 R HN 0.767 nan 8.270 nan 0.000 0.473 509 E N 0.805 120.990 120.200 -0.025 0.000 4.139 509 E HA 0.088 4.443 4.350 0.008 0.000 0.227 509 E C 0.249 176.834 176.600 -0.025 0.000 1.187 509 E CA -0.414 55.974 56.400 -0.021 0.000 1.324 509 E CB 0.647 30.339 29.700 -0.014 0.000 1.207 509 E HN -0.004 nan 8.360 nan 0.000 0.422 510 L N 1.224 122.427 121.223 -0.033 0.000 2.083 510 L HA 0.011 4.356 4.340 0.008 0.000 0.209 510 L C 1.663 178.512 176.870 -0.035 0.000 1.083 510 L CA 2.462 57.278 54.840 -0.041 0.000 0.752 510 L CB -1.519 40.510 42.059 -0.050 0.000 0.899 510 L HN 0.818 nan 8.230 nan 0.000 0.433 511 G N -0.061 108.722 108.800 -0.028 0.000 2.273 511 G HA2 -0.233 3.731 3.960 0.008 0.000 0.280 511 G HA3 -0.233 3.731 3.960 0.008 0.000 0.280 511 G C 0.082 174.967 174.900 -0.026 0.000 1.047 511 G CA 0.393 45.480 45.100 -0.022 0.000 0.869 511 G HN 0.200 nan 8.290 nan 0.000 0.502 512 V N 0.784 120.679 119.914 -0.033 0.000 2.409 512 V HA 0.577 4.701 4.120 0.008 0.000 0.291 512 V C 0.471 176.547 176.094 -0.030 0.000 1.020 512 V CA -1.032 61.247 62.300 -0.034 0.000 0.848 512 V CB 1.671 33.467 31.823 -0.046 0.000 0.990 512 V HN 0.470 nan 8.190 nan 0.000 0.430 513 L N 5.589 126.798 121.223 -0.024 0.000 2.410 513 L HA 0.335 4.680 4.340 0.008 0.000 0.273 513 L C 0.194 177.049 176.870 -0.025 0.000 1.144 513 L CA 0.631 55.458 54.840 -0.022 0.000 0.863 513 L CB 0.287 42.337 42.059 -0.016 0.000 1.140 513 L HN 0.690 nan 8.230 nan 0.000 0.463 514 N N 5.184 123.865 118.700 -0.032 0.000 2.546 514 N HA 0.379 5.123 4.740 0.008 0.000 0.238 514 N C -0.919 174.565 175.510 -0.043 0.000 0.984 514 N CA -0.616 52.411 53.050 -0.037 0.000 0.935 514 N CB 0.764 39.224 38.487 -0.046 0.000 1.122 514 N HN 0.531 nan 8.380 nan 0.000 0.510 515 R N 1.191 121.666 120.500 -0.042 0.000 2.490 515 R HA 0.107 4.451 4.340 0.008 0.000 0.278 515 R C 0.680 176.933 176.300 -0.078 0.000 1.069 515 R CA -0.181 55.889 56.100 -0.050 0.000 1.080 515 R CB 1.267 31.544 30.300 -0.038 0.000 1.030 515 R HN 0.628 nan 8.270 nan 0.000 0.491 516 E N 1.195 121.350 120.200 -0.076 0.000 2.042 516 E HA -0.018 4.336 4.350 0.008 0.000 0.189 516 E C 0.822 177.353 176.600 -0.115 0.000 0.974 516 E CA 0.599 56.945 56.400 -0.091 0.000 0.806 516 E CB 0.104 29.763 29.700 -0.069 0.000 0.769 516 E HN 0.735 nan 8.360 nan 0.000 0.451 517 G N 1.874 110.616 108.800 -0.097 0.000 3.343 517 G HA2 0.308 4.273 3.960 0.008 0.000 0.279 517 G HA3 0.308 4.273 3.960 0.008 0.000 0.279 517 G C -0.121 174.702 174.900 -0.129 0.000 0.919 517 G CA -0.272 44.767 45.100 -0.102 0.000 1.812 517 G HN -0.022 nan 8.290 nan 0.000 0.584 518 L N 1.218 122.301 121.223 -0.233 0.000 2.456 518 L HA 0.051 4.396 4.340 0.008 0.000 0.272 518 L C 2.129 178.846 176.870 -0.255 0.000 1.189 518 L CA -0.266 54.378 54.840 -0.328 0.000 0.846 518 L CB 1.186 42.807 42.059 -0.730 0.000 1.111 518 L HN 0.537 nan 8.230 nan 0.000 0.475 519 S N 2.188 117.836 115.700 -0.086 0.000 2.419 519 S HA -0.146 4.329 4.470 0.008 0.000 0.235 519 S C 1.200 175.869 174.600 0.115 0.000 1.019 519 S CA 0.848 59.096 58.200 0.080 0.000 0.982 519 S CB -0.217 63.135 63.200 0.253 0.000 0.789 519 S HN 0.877 nan 8.310 nan 0.000 0.490 520 W N 0.211 121.539 121.300 0.046 0.000 3.127 520 W HA 0.552 5.217 4.660 0.008 0.000 0.344 520 W C -0.224 176.294 176.519 -0.001 0.000 1.151 520 W CA -1.020 56.350 57.345 0.043 0.000 1.765 520 W CB -0.439 29.068 29.460 0.079 0.000 1.085 520 W HN 0.154 nan 8.180 nan 0.000 0.596 521 L N 5.096 126.127 121.223 -0.320 0.000 2.283 521 L HA 0.450 4.794 4.340 0.008 0.000 0.287 521 L C -2.205 174.520 176.870 -0.241 0.000 1.073 521 L CA -1.834 52.744 54.840 -0.436 0.000 0.822 521 L CB 0.312 42.057 42.059 -0.523 0.000 1.186 521 L HN -0.318 nan 8.230 nan 0.000 0.436 522 P HA 0.111 nan 4.420 nan 0.000 0.268 522 P C -0.531 176.730 177.300 -0.065 0.000 1.205 522 P CA -0.155 62.894 63.100 -0.085 0.000 0.771 522 P CB 0.768 32.450 31.700 -0.030 0.000 0.858 523 S N 1.002 116.664 115.700 -0.063 0.000 2.579 523 S HA 0.189 4.664 4.470 0.008 0.000 0.275 523 S C 0.980 175.480 174.600 -0.167 0.000 1.345 523 S CA -0.315 57.828 58.200 -0.095 0.000 1.031 523 S CB -0.000 63.161 63.200 -0.064 0.000 0.892 523 S HN 0.347 nan 8.310 nan 0.000 0.529 524 V N 1.023 120.788 119.914 -0.249 0.000 3.398 524 V HA 0.587 4.711 4.120 0.008 0.000 0.298 524 V C 0.973 176.979 176.094 -0.147 0.000 1.496 524 V CA 0.374 62.506 62.300 -0.280 0.000 1.044 524 V CB -1.043 30.431 31.823 -0.581 0.000 0.880 524 V HN 1.357 nan 8.190 nan 0.000 0.443 525 G N 0.000 108.736 108.800 -0.107 0.000 5.446 525 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 525 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 525 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 525 G HN 0.000 nan 8.290 nan 0.000 0.925