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 1z59_1_A DATA FIRST_RESID 9 DATA SEQUENCE SLSPAEFFKR NPELAGFPNP ARALYQTVRE LIENSLDATD VHGILPNIKI DATA SEQUENCE TIDLIDDARQ IYKVNVVDNG IGIPPQEVPN AFGRVLYSSK YVNRQTRGXY DATA SEQUENCE GLGVKAAVLY SQXHQDKPIE IETSPVNSKR IYTFKLKIDI NKNEPIIVER DATA SEQUENCE GSVENTRGFH GTSVAISIPG DWPKAKSRIY EYIKRTYIIT PYAEFIFKDP DATA SEQUENCE EGNVTYYPRL TNKIPKPPQE VKPHPYGVDR EEIKILINNL KRDYTIKEFL DATA SEQUENCE VNEFQSIGDT TADKILELAG LKPNKKVKNL TEEEITRLVE TFKKYEDFRS DATA SEQUENCE PSADSLSVIG EDLIELGLKK IFNPDFAASI TRKPKAYQGH PFIVEAGVAF DATA SEQUENCE GGSIPVGEEP IVLRYANKIP LIYDEKSDVI WKVVEELDWK RYGIESDQYQ DATA SEQUENCE XVVXVHLCST KIPYKSAGKE SIAEVEDIEK EIKNALXEVA RKLKQYLSEK DATA SEQUENCE RKEQEAKKKL LA 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.643 174.600 0.071 0.000 1.055 9 S CA 0.000 58.235 58.200 0.059 0.000 1.107 9 S CB 0.000 63.231 63.200 0.052 0.000 0.593 10 L N 2.666 123.957 121.223 0.113 0.000 2.397 10 L HA 0.469 4.800 4.340 -0.016 0.000 0.271 10 L C 1.325 178.266 176.870 0.118 0.000 1.148 10 L CA -0.583 54.340 54.840 0.137 0.000 0.825 10 L CB 1.484 43.679 42.059 0.225 0.000 1.117 10 L HN 0.873 nan 8.230 nan 0.000 0.456 11 S N 1.971 117.731 115.700 0.099 0.000 2.584 11 S HA 0.154 4.614 4.470 -0.016 0.000 0.270 11 S C -1.857 172.816 174.600 0.122 0.000 1.346 11 S CA -1.072 57.177 58.200 0.080 0.000 1.018 11 S CB 0.760 63.995 63.200 0.059 0.000 0.899 11 S HN 0.427 nan 8.310 nan 0.000 0.542 12 P HA -0.127 nan 4.420 nan 0.000 0.216 12 P C 1.628 179.029 177.300 0.168 0.000 1.153 12 P CA 2.027 65.194 63.100 0.112 0.000 0.858 12 P CB -0.266 31.459 31.700 0.043 0.000 0.789 13 A N -0.046 122.835 122.820 0.102 0.000 1.877 13 A HA -0.224 4.086 4.320 -0.016 0.000 0.216 13 A C 2.224 179.909 177.584 0.168 0.000 1.186 13 A CA 1.611 53.705 52.037 0.095 0.000 0.620 13 A CB -1.123 17.897 19.000 0.034 0.000 0.822 13 A HN 0.090 nan 8.150 nan 0.000 0.443 14 E N -1.201 119.085 120.200 0.142 0.000 2.106 14 E HA -0.132 4.208 4.350 -0.016 0.000 0.192 14 E C 1.743 178.431 176.600 0.146 0.000 0.984 14 E CA 0.809 57.282 56.400 0.122 0.000 0.806 14 E CB -0.388 29.367 29.700 0.092 0.000 0.750 14 E HN 0.695 nan 8.360 nan 0.000 0.458 15 F N 0.488 120.484 119.950 0.075 0.000 2.171 15 F HA -0.196 4.321 4.527 -0.016 0.000 0.300 15 F C 2.141 177.993 175.800 0.087 0.000 1.090 15 F CA 1.033 59.075 58.000 0.069 0.000 1.293 15 F CB -0.194 38.848 39.000 0.070 0.000 1.013 15 F HN -0.019 nan 8.300 nan 0.000 0.486 16 F N 1.284 121.330 119.950 0.160 0.000 2.102 16 F HA -0.164 4.353 4.527 -0.016 0.000 0.298 16 F C 2.261 178.044 175.800 -0.028 0.000 1.105 16 F CA 1.834 59.867 58.000 0.055 0.000 1.239 16 F CB -0.562 38.446 39.000 0.013 0.000 0.991 16 F HN -0.224 nan 8.300 nan 0.000 0.474 17 K N -0.295 120.152 120.400 0.078 0.000 2.103 17 K HA -0.176 4.135 4.320 -0.016 0.000 0.207 17 K C 1.985 178.482 176.600 -0.172 0.000 1.048 17 K CA 1.240 57.492 56.287 -0.059 0.000 0.930 17 K CB -0.153 32.367 32.500 0.033 0.000 0.716 17 K HN 0.169 nan 8.250 nan 0.000 0.444 18 R N 0.424 120.810 120.500 -0.191 0.000 2.173 18 R HA 0.086 4.417 4.340 -0.016 0.000 0.208 18 R C 0.435 176.558 176.300 -0.295 0.000 1.035 18 R CA 0.616 56.578 56.100 -0.230 0.000 1.004 18 R CB -0.106 30.042 30.300 -0.254 0.000 0.917 18 R HN 0.232 nan 8.270 nan 0.000 0.462 19 N N 0.778 119.257 118.700 -0.370 0.000 2.679 19 N HA 0.152 4.882 4.740 -0.016 0.000 0.302 19 N C -2.231 173.109 175.510 -0.284 0.000 1.941 19 N CA -0.975 51.879 53.050 -0.327 0.000 0.875 19 N CB 1.726 39.937 38.487 -0.460 0.000 1.278 19 N HN 0.001 nan 8.380 nan 0.000 0.490 20 P HA -0.129 nan 4.420 nan 0.000 0.221 20 P C 1.355 178.540 177.300 -0.192 0.000 1.150 20 P CA 1.118 63.899 63.100 -0.532 0.000 0.800 20 P CB 0.336 31.722 31.700 -0.524 0.000 0.787 21 E N 0.895 121.020 120.200 -0.125 0.000 2.338 21 E HA -0.121 4.220 4.350 -0.016 0.000 0.197 21 E C 1.568 178.148 176.600 -0.033 0.000 1.007 21 E CA 0.820 57.176 56.400 -0.073 0.000 0.849 21 E CB -0.986 28.672 29.700 -0.069 0.000 0.774 21 E HN 0.329 nan 8.360 nan 0.000 0.506 22 L N 0.071 121.292 121.223 -0.004 0.000 2.592 22 L HA 0.267 4.597 4.340 -0.016 0.000 0.227 22 L C 1.738 178.685 176.870 0.128 0.000 1.127 22 L CA 0.518 55.409 54.840 0.086 0.000 0.884 22 L CB 0.161 42.312 42.059 0.152 0.000 1.065 22 L HN 0.112 nan 8.230 nan 0.000 0.457 23 A N -0.788 122.051 122.820 0.032 0.000 2.603 23 A HA 0.541 4.852 4.320 -0.016 0.000 0.277 23 A C 1.374 178.659 177.584 -0.499 0.000 1.158 23 A CA 0.426 52.398 52.037 -0.109 0.000 0.962 23 A CB 0.294 19.462 19.000 0.281 0.000 1.189 23 A HN 0.363 nan 8.150 nan 0.000 0.552 24 G N -1.271 107.356 108.800 -0.289 0.000 2.176 24 G HA2 -0.264 3.686 3.960 -0.016 0.000 0.253 24 G HA3 -0.264 3.686 3.960 -0.016 0.000 0.253 24 G C 0.017 174.699 174.900 -0.364 0.000 0.979 24 G CA 0.343 45.258 45.100 -0.309 0.000 0.641 24 G HN 0.555 nan 8.290 nan 0.000 0.530 25 F N 0.999 120.812 119.950 -0.229 0.000 2.627 25 F HA 0.346 4.863 4.527 -0.016 0.000 0.329 25 F C -0.883 174.791 175.800 -0.209 0.000 1.378 25 F CA -1.469 56.375 58.000 -0.260 0.000 1.134 25 F CB 1.435 40.268 39.000 -0.278 0.000 1.229 25 F HN -0.015 nan 8.300 nan 0.000 0.537 26 P HA -0.061 nan 4.420 nan 0.000 0.225 26 P C -0.611 176.662 177.300 -0.046 0.000 1.156 26 P CA 1.072 64.129 63.100 -0.072 0.000 0.787 26 P CB 0.463 32.094 31.700 -0.114 0.000 0.802 27 N N -2.933 115.731 118.700 -0.059 0.000 3.046 27 N HA 0.182 4.912 4.740 -0.016 0.000 0.243 27 N C -2.933 172.569 175.510 -0.013 0.000 1.452 27 N CA -1.633 51.404 53.050 -0.022 0.000 0.882 27 N CB 0.926 39.383 38.487 -0.051 0.000 1.425 27 N HN -0.402 nan 8.380 nan 0.000 0.517 28 P HA -0.077 nan 4.420 nan 0.000 0.218 28 P C 1.318 178.627 177.300 0.016 0.000 1.149 28 P CA 1.888 65.048 63.100 0.099 0.000 0.817 28 P CB 0.004 31.784 31.700 0.133 0.000 0.785 29 A N -0.035 122.770 122.820 -0.025 0.000 1.877 29 A HA -0.205 4.105 4.320 -0.016 0.000 0.216 29 A C 2.275 179.799 177.584 -0.101 0.000 1.186 29 A CA 1.451 53.453 52.037 -0.059 0.000 0.620 29 A CB -0.885 18.071 19.000 -0.074 0.000 0.822 29 A HN -0.008 nan 8.150 nan 0.000 0.443 30 R N -0.521 119.875 120.500 -0.173 0.000 2.115 30 R HA 0.035 4.365 4.340 -0.016 0.000 0.226 30 R C 2.407 178.516 176.300 -0.319 0.000 1.100 30 R CA 1.199 57.158 56.100 -0.235 0.000 0.980 30 R CB -1.068 29.031 30.300 -0.335 0.000 0.875 30 R HN 0.532 nan 8.270 nan 0.000 0.445 31 A N 1.354 123.944 122.820 -0.384 0.000 1.908 31 A HA -0.179 4.132 4.320 -0.016 0.000 0.218 31 A C 2.181 179.584 177.584 -0.302 0.000 1.181 31 A CA 1.273 52.969 52.037 -0.570 0.000 0.627 31 A CB -0.552 18.154 19.000 -0.491 0.000 0.818 31 A HN 0.228 nan 8.150 nan 0.000 0.445 32 L N -1.416 119.741 121.223 -0.110 0.000 2.017 32 L HA -0.147 4.183 4.340 -0.016 0.000 0.208 32 L C 2.388 179.234 176.870 -0.040 0.000 1.073 32 L CA 2.549 57.370 54.840 -0.032 0.000 0.745 32 L CB -0.883 41.154 42.059 -0.037 0.000 0.894 32 L HN 0.571 nan 8.230 nan 0.000 0.432 33 Y N -0.333 119.859 120.300 -0.180 0.000 2.181 33 Y HA -0.288 4.252 4.550 -0.016 0.000 0.288 33 Y C 2.624 178.349 175.900 -0.292 0.000 1.146 33 Y CA 2.056 60.041 58.100 -0.193 0.000 1.164 33 Y CB -0.309 38.071 38.460 -0.134 0.000 0.982 33 Y HN 0.347 nan 8.280 nan 0.000 0.515 34 Q N 0.248 119.776 119.800 -0.452 0.000 2.167 34 Q HA -0.100 4.231 4.340 -0.016 0.000 0.202 34 Q C 2.125 177.896 176.000 -0.381 0.000 0.970 34 Q CA 2.376 57.815 55.803 -0.606 0.000 0.855 34 Q CB -0.550 27.679 28.738 -0.849 0.000 0.911 34 Q HN 0.527 nan 8.270 nan 0.000 0.438 35 T N -0.516 113.896 114.554 -0.235 0.000 2.777 35 T HA -0.100 4.241 4.350 -0.016 0.000 0.266 35 T C 1.764 176.420 174.700 -0.074 0.000 1.040 35 T CA 1.314 63.399 62.100 -0.025 0.000 1.141 35 T CB -0.345 68.572 68.868 0.082 0.000 0.868 35 T HN 0.082 nan 8.240 nan 0.000 0.444 36 V N 1.708 121.530 119.914 -0.154 0.000 2.287 36 V HA -0.240 3.870 4.120 -0.016 0.000 0.248 36 V C 2.653 178.602 176.094 -0.243 0.000 1.053 36 V CA 1.746 63.943 62.300 -0.172 0.000 1.027 36 V CB -0.569 31.127 31.823 -0.211 0.000 0.646 36 V HN 0.416 nan 8.190 nan 0.000 0.447 37 R N -0.283 119.917 120.500 -0.500 0.000 2.083 37 R HA -0.169 4.161 4.340 -0.016 0.000 0.237 37 R C 2.331 178.540 176.300 -0.153 0.000 1.137 37 R CA 1.613 57.397 56.100 -0.527 0.000 0.951 37 R CB -0.442 29.375 30.300 -0.805 0.000 0.851 37 R HN 0.528 nan 8.270 nan 0.000 0.434 38 E N 0.922 121.062 120.200 -0.100 0.000 2.077 38 E HA -0.165 4.175 4.350 -0.016 0.000 0.193 38 E C 2.187 178.818 176.600 0.052 0.000 0.989 38 E CA 1.056 57.465 56.400 0.016 0.000 0.800 38 E CB -0.206 29.534 29.700 0.066 0.000 0.746 38 E HN 0.376 nan 8.360 nan 0.000 0.452 39 L N 0.277 121.530 121.223 0.050 0.000 2.056 39 L HA -0.094 4.236 4.340 -0.016 0.000 0.207 39 L C 2.593 179.522 176.870 0.099 0.000 1.078 39 L CA 0.793 55.687 54.840 0.090 0.000 0.749 39 L CB -0.333 41.779 42.059 0.088 0.000 0.901 39 L HN 0.067 nan 8.230 nan 0.000 0.433 40 I N -0.242 120.380 120.570 0.087 0.000 2.252 40 I HA -0.242 3.918 4.170 -0.016 0.000 0.245 40 I C 2.388 178.590 176.117 0.142 0.000 1.102 40 I CA 1.238 62.614 61.300 0.128 0.000 1.385 40 I CB -0.163 37.918 38.000 0.134 0.000 1.064 40 I HN 0.285 nan 8.210 nan 0.000 0.414 41 E N 0.705 120.982 120.200 0.128 0.000 2.077 41 E HA -0.202 4.138 4.350 -0.016 0.000 0.193 41 E C 1.884 178.547 176.600 0.105 0.000 0.989 41 E CA 1.051 57.524 56.400 0.122 0.000 0.800 41 E CB -0.077 29.691 29.700 0.113 0.000 0.746 41 E HN 0.416 nan 8.360 nan 0.000 0.452 42 N N 0.362 119.118 118.700 0.094 0.000 2.104 42 N HA -0.112 4.618 4.740 -0.016 0.000 0.190 42 N C 1.869 177.441 175.510 0.105 0.000 1.024 42 N CA 1.126 54.228 53.050 0.087 0.000 0.853 42 N CB -0.367 38.168 38.487 0.081 0.000 1.008 42 N HN -0.028 nan 8.380 nan 0.000 0.424 43 S N 0.868 116.640 115.700 0.120 0.000 2.382 43 S HA 0.007 4.467 4.470 -0.016 0.000 0.228 43 S C 2.084 176.758 174.600 0.124 0.000 1.027 43 S CA 0.640 58.915 58.200 0.124 0.000 0.991 43 S CB -0.188 63.093 63.200 0.135 0.000 0.823 43 S HN 0.254 nan 8.310 nan 0.000 0.469 44 L N 1.005 122.309 121.223 0.134 0.000 2.056 44 L HA -0.101 4.229 4.340 -0.016 0.000 0.207 44 L C 1.952 178.901 176.870 0.131 0.000 1.078 44 L CA 1.040 55.961 54.840 0.135 0.000 0.749 44 L CB -0.475 41.669 42.059 0.142 0.000 0.901 44 L HN 0.157 nan 8.230 nan 0.000 0.433 45 D N -0.050 120.423 120.400 0.121 0.000 2.269 45 D HA -0.058 4.573 4.640 -0.016 0.000 0.208 45 D C 2.054 178.459 176.300 0.176 0.000 0.963 45 D CA 1.050 55.122 54.000 0.120 0.000 0.864 45 D CB 0.160 41.018 40.800 0.097 0.000 0.936 45 D HN 0.256 nan 8.370 nan 0.000 0.505 46 A N -0.092 122.822 122.820 0.157 0.000 2.167 46 A HA 0.014 4.324 4.320 -0.016 0.000 0.214 46 A C 1.987 179.676 177.584 0.176 0.000 1.151 46 A CA 1.577 53.706 52.037 0.152 0.000 0.735 46 A CB -0.236 18.812 19.000 0.079 0.000 0.802 46 A HN 0.336 nan 8.150 nan 0.000 0.467 47 T N -1.842 112.817 114.554 0.174 0.000 3.391 47 T HA -0.006 4.334 4.350 -0.016 0.000 0.233 47 T C 1.526 176.316 174.700 0.150 0.000 0.960 47 T CA 0.771 62.961 62.100 0.149 0.000 1.342 47 T CB -0.707 68.231 68.868 0.116 0.000 1.124 47 T HN 0.364 nan 8.240 nan 0.000 0.396 48 D N 1.811 122.292 120.400 0.136 0.000 2.219 48 D HA -0.057 4.573 4.640 -0.016 0.000 0.205 48 D C 1.991 178.293 176.300 0.004 0.000 0.970 48 D CA 0.599 54.653 54.000 0.091 0.000 0.851 48 D CB -0.964 39.959 40.800 0.206 0.000 0.943 48 D HN 0.360 nan 8.370 nan 0.000 0.488 49 V N 0.519 120.424 119.914 -0.016 0.000 2.720 49 V HA -0.161 3.949 4.120 -0.016 0.000 0.256 49 V C 1.422 177.286 176.094 -0.383 0.000 1.082 49 V CA 1.394 63.575 62.300 -0.199 0.000 1.101 49 V CB -0.764 30.913 31.823 -0.243 0.000 0.693 49 V HN 0.453 nan 8.190 nan 0.000 0.479 50 H N -0.816 118.247 119.070 -0.011 0.000 2.528 50 H HA 0.350 4.896 4.556 -0.016 0.000 0.282 50 H C 1.744 177.052 175.328 -0.034 0.000 1.097 50 H CA 0.731 56.762 56.048 -0.028 0.000 1.121 50 H CB 0.640 30.379 29.762 -0.038 0.000 1.590 50 H HN 0.449 nan 8.280 nan 0.000 0.553 51 G N 1.651 110.463 108.800 0.020 0.000 2.143 51 G HA2 -0.257 3.694 3.960 -0.016 0.000 0.249 51 G HA3 -0.257 3.694 3.960 -0.016 0.000 0.249 51 G C 0.113 175.021 174.900 0.014 0.000 0.981 51 G CA -0.014 45.083 45.100 -0.006 0.000 0.665 51 G HN 0.337 nan 8.290 nan 0.000 0.528 52 I N 1.087 121.686 120.570 0.048 0.000 2.354 52 I HA 0.388 4.548 4.170 -0.016 0.000 0.292 52 I C 0.882 177.045 176.117 0.077 0.000 0.989 52 I CA -1.056 60.287 61.300 0.071 0.000 1.188 52 I CB 1.448 39.510 38.000 0.103 0.000 1.342 52 I HN -0.073 nan 8.210 nan 0.000 0.457 53 L N 8.390 129.657 121.223 0.073 0.000 2.500 53 L HA 0.164 4.494 4.340 -0.016 0.000 0.272 53 L C -2.154 174.765 176.870 0.081 0.000 1.149 53 L CA -1.488 53.414 54.840 0.104 0.000 0.897 53 L CB -0.299 41.810 42.059 0.084 0.000 1.178 53 L HN 0.269 nan 8.230 nan 0.000 0.473 54 P HA 0.092 nan 4.420 nan 0.000 0.271 54 P C -1.064 176.170 177.300 -0.109 0.000 1.233 54 P CA -0.130 62.962 63.100 -0.013 0.000 0.764 54 P CB 0.488 32.163 31.700 -0.041 0.000 0.825 55 N N 3.896 122.562 118.700 -0.056 0.000 2.518 55 N HA 0.412 5.143 4.740 -0.016 0.000 0.254 55 N C -0.643 174.855 175.510 -0.021 0.000 0.979 55 N CA -0.187 52.831 53.050 -0.053 0.000 0.930 55 N CB 0.826 39.321 38.487 0.013 0.000 1.152 55 N HN 0.305 nan 8.380 nan 0.000 0.505 56 I N 2.208 122.747 120.570 -0.051 0.000 2.466 56 I HA 0.309 4.469 4.170 -0.016 0.000 0.289 56 I C -0.356 175.864 176.117 0.172 0.000 1.026 56 I CA -0.857 60.488 61.300 0.076 0.000 1.078 56 I CB 1.667 39.744 38.000 0.128 0.000 1.249 56 I HN 0.002 nan 8.210 nan 0.000 0.429 57 K N 7.269 127.770 120.400 0.168 0.000 2.221 57 K HA 0.701 5.011 4.320 -0.016 0.000 0.258 57 K C -1.042 175.668 176.600 0.183 0.000 0.944 57 K CA -0.661 55.738 56.287 0.187 0.000 0.823 57 K CB 2.499 35.086 32.500 0.144 0.000 1.113 57 K HN 0.411 nan 8.250 nan 0.000 0.431 58 I N 1.538 122.241 120.570 0.221 0.000 2.418 58 I HA 0.195 4.355 4.170 -0.016 0.000 0.287 58 I C -0.073 176.214 176.117 0.283 0.000 1.008 58 I CA -0.392 61.037 61.300 0.214 0.000 1.104 58 I CB 2.121 40.204 38.000 0.138 0.000 1.264 58 I HN 0.660 nan 8.210 nan 0.000 0.438 59 T N 4.236 118.900 114.554 0.183 0.000 2.863 59 T HA 0.830 5.171 4.350 -0.016 0.000 0.285 59 T C -0.559 174.200 174.700 0.098 0.000 1.009 59 T CA -0.670 61.502 62.100 0.120 0.000 0.989 59 T CB 1.634 70.536 68.868 0.056 0.000 1.004 59 T HN 0.319 nan 8.240 nan 0.000 0.455 60 I N 2.253 122.835 120.570 0.021 0.000 2.447 60 I HA 0.399 4.560 4.170 -0.016 0.000 0.287 60 I C -0.955 175.134 176.117 -0.047 0.000 1.023 60 I CA -0.846 60.453 61.300 -0.002 0.000 1.083 60 I CB 1.859 39.820 38.000 -0.064 0.000 1.245 60 I HN 0.627 nan 8.210 nan 0.000 0.434 61 D N 6.622 127.046 120.400 0.039 0.000 2.362 61 D HA 0.331 4.961 4.640 -0.016 0.000 0.247 61 D C -0.451 175.884 176.300 0.058 0.000 1.050 61 D CA -0.416 53.593 54.000 0.015 0.000 0.839 61 D CB 3.267 44.065 40.800 -0.002 0.000 1.283 61 D HN 0.368 nan 8.370 nan 0.000 0.477 62 L N 3.549 124.754 121.223 -0.030 0.000 2.407 62 L HA 0.177 4.508 4.340 -0.016 0.000 0.282 62 L C 1.387 178.141 176.870 -0.193 0.000 1.110 62 L CA -0.146 54.533 54.840 -0.269 0.000 0.863 62 L CB 0.176 42.102 42.059 -0.222 0.000 1.207 62 L HN 0.470 nan 8.230 nan 0.000 0.454 63 I N 0.231 120.683 120.570 -0.197 0.000 3.462 63 I HA 0.278 4.438 4.170 -0.016 0.000 0.290 63 I C 0.047 176.102 176.117 -0.103 0.000 1.236 63 I CA 0.176 61.413 61.300 -0.105 0.000 1.418 63 I CB 0.352 38.322 38.000 -0.050 0.000 1.102 63 I HN 0.407 nan 8.210 nan 0.000 0.441 64 D N 1.185 121.496 120.400 -0.148 0.000 2.479 64 D HA 0.079 4.710 4.640 -0.016 0.000 0.246 64 D C 0.042 176.264 176.300 -0.130 0.000 1.336 64 D CA -0.228 53.709 54.000 -0.105 0.000 0.967 64 D CB 1.498 42.257 40.800 -0.068 0.000 1.275 64 D HN -0.005 nan 8.370 nan 0.000 0.577 65 D N 2.796 123.139 120.400 -0.095 0.000 2.097 65 D HA -0.086 4.544 4.640 -0.016 0.000 0.197 65 D C 1.657 177.930 176.300 -0.044 0.000 0.984 65 D CA 1.351 55.305 54.000 -0.078 0.000 0.826 65 D CB 0.320 41.094 40.800 -0.043 0.000 0.973 65 D HN 0.459 nan 8.370 nan 0.000 0.460 66 A N 0.322 123.124 122.820 -0.029 0.000 1.930 66 A HA -0.062 4.248 4.320 -0.016 0.000 0.217 66 A C 2.254 179.834 177.584 -0.006 0.000 1.175 66 A CA 0.998 53.029 52.037 -0.010 0.000 0.627 66 A CB -0.300 18.696 19.000 -0.008 0.000 0.815 66 A HN 0.177 nan 8.150 nan 0.000 0.443 67 R N -1.013 119.477 120.500 -0.016 0.000 2.300 67 R HA 0.081 4.411 4.340 -0.016 0.000 0.199 67 R C -0.260 176.043 176.300 0.004 0.000 0.920 67 R CA 0.125 56.223 56.100 -0.003 0.000 1.046 67 R CB 0.190 30.487 30.300 -0.005 0.000 0.984 67 R HN 0.426 nan 8.270 nan 0.000 0.493 68 Q N 0.888 120.671 119.800 -0.028 0.000 2.453 68 Q HA -0.197 4.134 4.340 -0.016 0.000 0.330 68 Q C -0.763 175.221 176.000 -0.026 0.000 1.417 68 Q CA 0.888 56.667 55.803 -0.039 0.000 0.902 68 Q CB -1.275 27.542 28.738 0.132 0.000 1.154 68 Q HN 0.314 nan 8.270 nan 0.000 0.395 69 I N 0.805 121.294 120.570 -0.135 0.000 2.353 69 I HA 0.350 4.510 4.170 -0.016 0.000 0.293 69 I C 0.400 176.403 176.117 -0.189 0.000 0.992 69 I CA -0.402 60.879 61.300 -0.032 0.000 1.268 69 I CB 0.645 38.644 38.000 -0.001 0.000 1.387 69 I HN 0.069 nan 8.210 nan 0.000 0.478 70 Y N 3.891 124.242 120.300 0.085 0.000 2.485 70 Y HA 0.423 4.964 4.550 -0.016 0.000 0.345 70 Y C 0.272 176.212 175.900 0.068 0.000 0.998 70 Y CA -0.871 57.270 58.100 0.067 0.000 1.059 70 Y CB 2.188 40.699 38.460 0.085 0.000 1.234 70 Y HN 0.412 nan 8.280 nan 0.000 0.461 71 K N 2.397 122.910 120.400 0.188 0.000 2.265 71 K HA 0.647 4.958 4.320 -0.016 0.000 0.267 71 K C -1.792 174.884 176.600 0.126 0.000 0.994 71 K CA -0.505 55.860 56.287 0.129 0.000 0.860 71 K CB 0.939 33.483 32.500 0.073 0.000 1.099 71 K HN 0.536 nan 8.250 nan 0.000 0.448 72 V N 4.909 124.896 119.914 0.122 0.000 2.370 72 V HA 0.286 4.396 4.120 -0.016 0.000 0.283 72 V C -0.242 175.904 176.094 0.087 0.000 1.023 72 V CA -0.856 61.506 62.300 0.104 0.000 0.857 72 V CB 1.207 33.090 31.823 0.101 0.000 0.985 72 V HN 0.854 nan 8.190 nan 0.000 0.443 73 N N 3.690 122.441 118.700 0.084 0.000 2.399 73 N HA 0.607 5.337 4.740 -0.016 0.000 0.284 73 N C -1.782 173.784 175.510 0.093 0.000 1.025 73 N CA -0.333 52.765 53.050 0.079 0.000 0.885 73 N CB 2.275 40.803 38.487 0.067 0.000 1.339 73 N HN 0.416 nan 8.380 nan 0.000 0.487 74 V N 3.446 123.417 119.914 0.095 0.000 2.487 74 V HA 0.447 4.558 4.120 -0.016 0.000 0.298 74 V C -0.326 175.837 176.094 0.116 0.000 1.028 74 V CA -0.655 61.711 62.300 0.110 0.000 0.860 74 V CB 1.730 33.618 31.823 0.109 0.000 0.991 74 V HN 0.392 nan 8.190 nan 0.000 0.427 75 V N 4.623 124.612 119.914 0.124 0.000 2.495 75 V HA 0.665 4.775 4.120 -0.016 0.000 0.298 75 V C -0.578 175.595 176.094 0.132 0.000 1.031 75 V CA -0.550 61.829 62.300 0.131 0.000 0.871 75 V CB 1.940 33.839 31.823 0.126 0.000 0.988 75 V HN 1.108 nan 8.190 nan 0.000 0.432 76 D N 2.144 122.623 120.400 0.131 0.000 2.566 76 D HA 0.389 5.019 4.640 -0.016 0.000 0.254 76 D C -0.191 176.157 176.300 0.080 0.000 1.090 76 D CA -0.836 53.227 54.000 0.104 0.000 1.034 76 D CB 1.149 42.010 40.800 0.101 0.000 1.434 76 D HN 0.385 nan 8.370 nan 0.000 0.509 77 N N -0.551 118.177 118.700 0.047 0.000 2.458 77 N HA 0.254 4.984 4.740 -0.016 0.000 0.274 77 N C 0.297 175.860 175.510 0.088 0.000 1.242 77 N CA -0.588 52.450 53.050 -0.021 0.000 0.904 77 N CB 0.602 39.068 38.487 -0.035 0.000 1.206 77 N HN 0.503 nan 8.380 nan 0.000 0.510 78 G N 0.775 109.627 108.800 0.087 0.000 2.510 78 G HA2 0.351 4.302 3.960 -0.016 0.000 0.280 78 G HA3 0.351 4.302 3.960 -0.016 0.000 0.280 78 G C 1.058 175.972 174.900 0.023 0.000 1.386 78 G CA -0.607 44.540 45.100 0.079 0.000 1.047 78 G HN 0.306 nan 8.290 nan 0.000 0.527 79 I N -1.765 118.735 120.570 -0.116 0.000 3.176 79 I HA 0.337 4.497 4.170 -0.016 0.000 0.275 79 I C 1.188 177.227 176.117 -0.131 0.000 1.298 79 I CA 0.520 61.677 61.300 -0.239 0.000 1.445 79 I CB -0.946 36.810 38.000 -0.406 0.000 1.075 79 I HN 0.931 nan 8.210 nan 0.000 0.482 80 G N 1.984 110.760 108.800 -0.042 0.000 2.750 80 G HA2 -0.192 3.758 3.960 -0.016 0.000 0.228 80 G HA3 -0.192 3.758 3.960 -0.016 0.000 0.228 80 G C -0.649 174.265 174.900 0.022 0.000 1.367 80 G CA -0.050 45.064 45.100 0.024 0.000 0.871 80 G HN 0.421 nan 8.290 nan 0.000 0.560 81 I N 0.677 121.290 120.570 0.072 0.000 2.512 81 I HA 0.334 4.495 4.170 -0.016 0.000 0.287 81 I C -2.453 173.693 176.117 0.048 0.000 1.069 81 I CA -2.068 59.263 61.300 0.050 0.000 1.056 81 I CB 2.639 40.690 38.000 0.085 0.000 1.229 81 I HN 0.215 nan 8.210 nan 0.000 0.429 82 P HA 0.029 nan 4.420 nan 0.000 0.261 82 P C -1.865 175.399 177.300 -0.060 0.000 1.183 82 P CA -0.778 62.302 63.100 -0.034 0.000 0.761 82 P CB 0.083 31.759 31.700 -0.040 0.000 0.785 83 P HA -0.245 nan 4.420 nan 0.000 0.216 83 P C 1.310 178.606 177.300 -0.006 0.000 1.150 83 P CA 1.624 64.669 63.100 -0.091 0.000 0.843 83 P CB -0.198 31.157 31.700 -0.575 0.000 0.787 84 Q N 0.332 120.098 119.800 -0.057 0.000 2.436 84 Q HA -0.114 4.216 4.340 -0.016 0.000 0.209 84 Q C 1.301 177.277 176.000 -0.040 0.000 0.965 84 Q CA 1.367 57.154 55.803 -0.027 0.000 0.910 84 Q CB -0.602 28.117 28.738 -0.031 0.000 0.980 84 Q HN 0.372 nan 8.270 nan 0.000 0.491 85 E N 0.250 120.415 120.200 -0.057 0.000 2.415 85 E HA 0.039 4.379 4.350 -0.016 0.000 0.197 85 E C 1.971 178.517 176.600 -0.090 0.000 1.007 85 E CA 0.281 56.642 56.400 -0.065 0.000 0.890 85 E CB 0.465 30.131 29.700 -0.057 0.000 0.891 85 E HN 0.104 nan 8.360 nan 0.000 0.496 86 V N 1.984 121.812 119.914 -0.144 0.000 2.255 86 V HA -0.221 3.889 4.120 -0.016 0.000 0.247 86 V C -0.776 175.237 176.094 -0.136 0.000 1.051 86 V CA 2.135 64.312 62.300 -0.205 0.000 1.018 86 V CB -1.373 30.019 31.823 -0.718 0.000 0.641 86 V HN 0.203 nan 8.190 nan 0.000 0.445 87 P HA -0.107 nan 4.420 nan 0.000 0.215 87 P C 1.261 178.548 177.300 -0.022 0.000 1.157 87 P CA 1.466 64.515 63.100 -0.085 0.000 0.868 87 P CB -0.126 31.548 31.700 -0.045 0.000 0.788 88 N N -0.731 117.944 118.700 -0.042 0.000 2.216 88 N HA -0.061 4.670 4.740 -0.016 0.000 0.183 88 N C 1.718 177.177 175.510 -0.084 0.000 1.017 88 N CA 1.312 54.333 53.050 -0.047 0.000 0.861 88 N CB -1.061 37.397 38.487 -0.049 0.000 0.986 88 N HN 0.019 nan 8.380 nan 0.000 0.428 89 A N -0.287 122.455 122.820 -0.131 0.000 1.940 89 A HA -0.103 4.207 4.320 -0.016 0.000 0.219 89 A C 1.464 178.765 177.584 -0.471 0.000 1.176 89 A CA 1.281 53.125 52.037 -0.321 0.000 0.631 89 A CB -0.599 18.143 19.000 -0.431 0.000 0.814 89 A HN 0.292 nan 8.150 nan 0.000 0.446 90 F N -2.133 117.765 119.950 -0.086 0.000 2.724 90 F HA 0.336 4.854 4.527 -0.016 0.000 0.306 90 F C 1.927 177.688 175.800 -0.066 0.000 1.100 90 F CA 0.490 58.448 58.000 -0.071 0.000 1.255 90 F CB 0.620 39.577 39.000 -0.072 0.000 1.072 90 F HN 0.252 nan 8.300 nan 0.000 0.589 91 G N -0.052 108.792 108.800 0.073 0.000 3.829 91 G HA2 0.212 4.162 3.960 -0.016 0.000 0.279 91 G HA3 0.212 4.162 3.960 -0.016 0.000 0.279 91 G C 0.000 174.899 174.900 -0.002 0.000 1.008 91 G CA -0.202 44.920 45.100 0.037 0.000 0.840 91 G HN 0.064 nan 8.290 nan 0.000 0.474 92 R N 0.916 121.402 120.500 -0.024 0.000 2.507 92 R HA 0.459 4.789 4.340 -0.016 0.000 0.298 92 R C -1.134 175.138 176.300 -0.046 0.000 1.087 92 R CA -0.317 55.765 56.100 -0.030 0.000 0.917 92 R CB 1.770 32.054 30.300 -0.027 0.000 1.173 92 R HN -0.045 nan 8.270 nan 0.000 0.472 93 V N 6.133 126.019 119.914 -0.046 0.000 2.572 93 V HA 0.117 4.227 4.120 -0.016 0.000 0.291 93 V C 0.869 176.942 176.094 -0.034 0.000 1.039 93 V CA -0.169 62.099 62.300 -0.054 0.000 1.055 93 V CB 0.896 32.683 31.823 -0.060 0.000 0.969 93 V HN 0.657 nan 8.190 nan 0.000 0.482 94 L N 3.896 125.098 121.223 -0.035 0.000 2.461 94 L HA 0.165 4.495 4.340 -0.016 0.000 0.272 94 L C 1.745 178.610 176.870 -0.009 0.000 1.197 94 L CA 0.206 55.033 54.840 -0.021 0.000 0.836 94 L CB -0.045 42.001 42.059 -0.020 0.000 1.105 94 L HN 0.906 nan 8.230 nan 0.000 0.477 95 Y N 0.718 121.017 120.300 -0.002 0.000 2.509 95 Y HA 0.041 4.581 4.550 -0.016 0.000 0.293 95 Y C 1.301 177.205 175.900 0.007 0.000 1.133 95 Y CA 0.470 58.573 58.100 0.006 0.000 1.283 95 Y CB -0.342 38.123 38.460 0.008 0.000 1.001 95 Y HN 0.732 nan 8.280 nan 0.000 0.555 96 S N -2.397 113.307 115.700 0.006 0.000 2.625 96 S HA 0.514 4.974 4.470 -0.016 0.000 0.271 96 S C -0.906 173.700 174.600 0.009 0.000 1.161 96 S CA -0.387 57.818 58.200 0.008 0.000 0.820 96 S CB 1.090 64.301 63.200 0.018 0.000 1.137 96 S HN 0.334 nan 8.310 nan 0.000 0.470 97 S N 1.680 117.387 115.700 0.011 0.000 2.481 97 S HA 0.584 5.045 4.470 -0.016 0.000 0.276 97 S C 0.589 175.208 174.600 0.031 0.000 1.247 97 S CA -0.472 57.736 58.200 0.013 0.000 1.053 97 S CB 0.117 63.319 63.200 0.003 0.000 0.925 97 S HN 0.972 nan 8.310 nan 0.000 0.491 98 K N 2.528 122.950 120.400 0.037 0.000 2.319 98 K HA 0.166 4.476 4.320 -0.016 0.000 0.265 98 K C -0.284 176.378 176.600 0.103 0.000 1.000 98 K CA -0.288 56.043 56.287 0.073 0.000 0.943 98 K CB -0.044 32.492 32.500 0.060 0.000 0.950 98 K HN 0.702 nan 8.250 nan 0.000 0.485 99 Y N 1.511 121.830 120.300 0.033 0.000 2.717 99 Y HA 0.211 4.752 4.550 -0.016 0.000 0.330 99 Y C 0.384 176.320 175.900 0.060 0.000 1.217 99 Y CA 0.227 58.360 58.100 0.055 0.000 1.506 99 Y CB 0.481 38.974 38.460 0.054 0.000 1.268 99 Y HN 0.336 nan 8.280 nan 0.000 0.561 100 V N 7.418 127.232 119.914 -0.165 0.000 2.455 100 V HA 0.052 4.162 4.120 -0.016 0.000 0.273 100 V C 0.306 176.482 176.094 0.137 0.000 1.045 100 V CA -0.196 62.094 62.300 -0.016 0.000 0.976 100 V CB 0.785 32.557 31.823 -0.084 0.000 0.993 100 V HN 0.843 nan 8.190 nan 0.000 0.475 101 N N 4.067 122.864 118.700 0.163 0.000 2.170 101 N HA 0.210 4.941 4.740 -0.016 0.000 0.222 101 N C 0.214 175.779 175.510 0.091 0.000 1.218 101 N CA -0.021 53.124 53.050 0.159 0.000 0.889 101 N CB 1.104 39.675 38.487 0.141 0.000 1.083 101 N HN 0.605 nan 8.380 nan 0.000 0.520 102 R N 0.786 121.330 120.500 0.074 0.000 2.566 102 R HA 0.150 4.481 4.340 -0.016 0.000 0.271 102 R C -1.069 175.261 176.300 0.050 0.000 1.071 102 R CA -0.485 55.645 56.100 0.051 0.000 0.915 102 R CB 1.980 32.299 30.300 0.032 0.000 1.228 102 R HN -0.005 nan 8.270 nan 0.000 0.449 103 Q N 2.394 122.223 119.800 0.050 0.000 2.311 103 Q HA 0.141 4.471 4.340 -0.016 0.000 0.272 103 Q C -0.943 175.087 176.000 0.050 0.000 1.012 103 Q CA 0.538 56.374 55.803 0.055 0.000 0.891 103 Q CB 0.804 29.580 28.738 0.063 0.000 1.201 103 Q HN 0.710 nan 8.270 nan 0.000 0.391 104 T N 1.106 115.693 114.554 0.056 0.000 2.883 104 T HA 0.544 4.884 4.350 -0.016 0.000 0.296 104 T C -0.564 174.181 174.700 0.075 0.000 1.117 104 T CA -1.089 61.046 62.100 0.058 0.000 1.006 104 T CB 1.267 70.163 68.868 0.046 0.000 1.191 104 T HN 0.660 nan 8.240 nan 0.000 0.508 105 R N 0.512 121.060 120.500 0.081 0.000 2.490 105 R HA 0.638 4.969 4.340 -0.016 0.000 0.280 105 R C 0.776 177.123 176.300 0.079 0.000 1.077 105 R CA 0.508 56.666 56.100 0.096 0.000 1.065 105 R CB 0.673 31.035 30.300 0.104 0.000 1.003 105 R HN 1.245 nan 8.270 nan 0.000 0.470 109 G N 0.766 109.664 108.800 0.164 0.000 2.422 109 G HA2 -0.171 3.779 3.960 -0.016 0.000 0.218 109 G HA3 -0.171 3.779 3.960 -0.016 0.000 0.218 109 G C 1.157 176.079 174.900 0.037 0.000 1.146 109 G CA 0.987 46.131 45.100 0.074 0.000 0.769 109 G HN 0.482 nan 8.290 nan 0.000 0.547 110 L N 0.758 121.996 121.223 0.025 0.000 2.291 110 L HA 0.248 4.579 4.340 -0.016 0.000 0.214 110 L C 2.177 179.006 176.870 -0.069 0.000 1.120 110 L CA 1.138 55.929 54.840 -0.082 0.000 0.799 110 L CB -0.817 41.090 42.059 -0.253 0.000 0.925 110 L HN 0.476 nan 8.230 nan 0.000 0.446 111 G N -0.537 108.274 108.800 0.017 0.000 2.566 111 G HA2 -0.398 3.553 3.960 -0.016 0.000 0.280 111 G HA3 -0.398 3.553 3.960 -0.016 0.000 0.280 111 G C 1.008 175.913 174.900 0.009 0.000 1.225 111 G CA 0.297 45.413 45.100 0.027 0.000 0.966 111 G HN 0.112 nan 8.290 nan 0.000 0.560 112 V N 1.259 121.171 119.914 -0.003 0.000 2.720 112 V HA -0.062 4.048 4.120 -0.016 0.000 0.256 112 V C 2.711 178.810 176.094 0.008 0.000 1.082 112 V CA 3.156 65.481 62.300 0.042 0.000 1.101 112 V CB -0.539 31.332 31.823 0.081 0.000 0.693 112 V HN 0.643 nan 8.190 nan 0.000 0.479 113 K N -0.011 120.343 120.400 -0.076 0.000 2.211 113 K HA -0.047 4.264 4.320 -0.016 0.000 0.203 113 K C 2.198 178.639 176.600 -0.265 0.000 1.050 113 K CA 1.206 57.422 56.287 -0.118 0.000 0.945 113 K CB -0.324 32.094 32.500 -0.138 0.000 0.732 113 K HN 0.580 nan 8.250 nan 0.000 0.451 114 A N 1.424 124.007 122.820 -0.395 0.000 1.898 114 A HA -0.103 4.207 4.320 -0.016 0.000 0.216 114 A C 2.355 179.557 177.584 -0.635 0.000 1.181 114 A CA 1.745 53.266 52.037 -0.861 0.000 0.620 114 A CB -0.608 17.828 19.000 -0.942 0.000 0.819 114 A HN 0.315 nan 8.150 nan 0.000 0.442 115 A N -0.495 122.216 122.820 -0.181 0.000 1.933 115 A HA 0.020 4.330 4.320 -0.016 0.000 0.218 115 A C 2.221 179.868 177.584 0.105 0.000 1.175 115 A CA 1.767 53.864 52.037 0.101 0.000 0.628 115 A CB -0.870 18.274 19.000 0.240 0.000 0.814 115 A HN 0.375 nan 8.150 nan 0.000 0.444 116 V N -0.263 119.677 119.914 0.043 0.000 2.261 116 V HA -0.223 3.887 4.120 -0.016 0.000 0.246 116 V C 2.457 178.565 176.094 0.024 0.000 1.047 116 V CA 1.870 64.205 62.300 0.058 0.000 1.015 116 V CB -0.880 30.986 31.823 0.072 0.000 0.642 116 V HN 0.551 nan 8.190 nan 0.000 0.446 117 L N -0.508 120.683 121.223 -0.053 0.000 2.013 117 L HA -0.230 4.101 4.340 -0.016 0.000 0.212 117 L C 2.308 179.216 176.870 0.063 0.000 1.073 117 L CA 2.217 57.035 54.840 -0.038 0.000 0.753 117 L CB -1.106 40.864 42.059 -0.149 0.000 0.890 117 L HN 0.460 nan 8.230 nan 0.000 0.432 118 Y N -0.523 119.766 120.300 -0.018 0.000 2.128 118 Y HA -0.312 4.228 4.550 -0.016 0.000 0.284 118 Y C 3.013 179.003 175.900 0.150 0.000 1.154 118 Y CA 2.142 60.311 58.100 0.115 0.000 1.149 118 Y CB -0.643 37.883 38.460 0.109 0.000 0.976 118 Y HN 0.356 nan 8.280 nan 0.000 0.505 119 S N -0.247 115.587 115.700 0.223 0.000 2.359 119 S HA -0.233 4.228 4.470 -0.016 0.000 0.223 119 S C 1.144 175.755 174.600 0.018 0.000 1.039 119 S CA 1.140 59.417 58.200 0.129 0.000 1.042 119 S CB -0.385 62.901 63.200 0.143 0.000 0.915 119 S HN 0.540 nan 8.310 nan 0.000 0.439 123 Q N -0.430 119.382 119.800 0.020 0.000 2.737 123 Q HA 0.358 4.688 4.340 -0.016 0.000 0.307 123 Q C -0.909 175.097 176.000 0.010 0.000 0.905 123 Q CA -0.638 55.180 55.803 0.025 0.000 0.753 123 Q CB 0.875 29.640 28.738 0.046 0.000 1.463 123 Q HN -0.189 nan 8.270 nan 0.000 0.455 124 D N -0.587 119.821 120.400 0.013 0.000 2.423 124 D HA 0.125 4.755 4.640 -0.016 0.000 0.208 124 D C -0.391 175.916 176.300 0.012 0.000 1.068 124 D CA 0.085 54.090 54.000 0.008 0.000 0.860 124 D CB 0.643 41.446 40.800 0.005 0.000 0.992 124 D HN 0.298 nan 8.370 nan 0.000 0.504 125 K N 2.783 123.194 120.400 0.019 0.000 2.270 125 K HA 0.218 4.528 4.320 -0.016 0.000 0.276 125 K C -2.287 174.327 176.600 0.023 0.000 1.023 125 K CA -1.321 54.978 56.287 0.021 0.000 0.955 125 K CB 0.981 33.495 32.500 0.025 0.000 0.975 125 K HN 0.028 nan 8.250 nan 0.000 0.471 126 P HA 0.130 nan 4.420 nan 0.000 0.274 126 P C 0.111 177.420 177.300 0.015 0.000 1.246 126 P CA -0.462 62.650 63.100 0.019 0.000 0.795 126 P CB 0.449 32.160 31.700 0.020 0.000 1.006 127 I N -1.838 118.734 120.570 0.003 0.000 2.720 127 I HA 0.315 4.475 4.170 -0.016 0.000 0.287 127 I C -0.325 175.768 176.117 -0.040 0.000 1.090 127 I CA -0.329 60.957 61.300 -0.022 0.000 1.384 127 I CB 0.512 38.479 38.000 -0.055 0.000 1.420 127 I HN 0.248 nan 8.210 nan 0.000 0.575 128 E N 6.433 126.606 120.200 -0.046 0.000 2.165 128 E HA 0.609 4.949 4.350 -0.016 0.000 0.266 128 E C -1.151 175.413 176.600 -0.059 0.000 0.889 128 E CA -0.567 55.819 56.400 -0.023 0.000 0.756 128 E CB 2.463 32.165 29.700 0.003 0.000 1.131 128 E HN 0.542 nan 8.360 nan 0.000 0.411 129 I N 2.269 122.828 120.570 -0.020 0.000 2.545 129 I HA 0.277 4.437 4.170 -0.016 0.000 0.292 129 I C -0.422 175.780 176.117 0.143 0.000 1.040 129 I CA -0.563 60.726 61.300 -0.018 0.000 1.068 129 I CB 1.863 39.753 38.000 -0.183 0.000 1.251 129 I HN 0.374 nan 8.210 nan 0.000 0.424 130 E N 3.745 124.028 120.200 0.138 0.000 2.246 130 E HA 0.568 4.908 4.350 -0.016 0.000 0.266 130 E C -1.079 175.660 176.600 0.232 0.000 0.880 130 E CA -0.708 55.804 56.400 0.185 0.000 0.762 130 E CB 2.850 32.624 29.700 0.124 0.000 1.180 130 E HN 0.470 nan 8.360 nan 0.000 0.416 131 T N 0.755 115.486 114.554 0.296 0.000 2.916 131 T HA 0.467 4.807 4.350 -0.016 0.000 0.305 131 T C -1.651 173.246 174.700 0.328 0.000 1.119 131 T CA -0.597 61.680 62.100 0.295 0.000 1.008 131 T CB 1.729 70.762 68.868 0.274 0.000 1.129 131 T HN 0.290 nan 8.240 nan 0.000 0.480 132 S N 4.660 120.513 115.700 0.256 0.000 2.737 132 S HA 0.626 5.086 4.470 -0.016 0.000 0.269 132 S C -2.956 171.723 174.600 0.132 0.000 1.150 132 S CA -1.089 57.252 58.200 0.235 0.000 1.077 132 S CB 1.128 64.493 63.200 0.275 0.000 1.075 132 S HN 0.490 nan 8.310 nan 0.000 0.476 133 P HA 0.076 nan 4.420 nan 0.000 0.270 133 P C -0.391 176.928 177.300 0.032 0.000 1.227 133 P CA -0.380 62.754 63.100 0.056 0.000 0.788 133 P CB 0.360 32.102 31.700 0.070 0.000 0.926 134 V N 3.154 123.028 119.914 -0.067 0.000 2.617 134 V HA -0.087 4.024 4.120 -0.016 0.000 0.304 134 V C 1.066 177.165 176.094 0.008 0.000 1.040 134 V CA 0.852 63.099 62.300 -0.089 0.000 1.149 134 V CB -1.000 30.690 31.823 -0.222 0.000 0.914 134 V HN 0.719 nan 8.190 nan 0.000 0.487 135 N N 1.430 120.164 118.700 0.057 0.000 2.828 135 N HA -0.167 4.563 4.740 -0.016 0.000 0.248 135 N C 0.493 176.049 175.510 0.077 0.000 1.044 135 N CA 1.369 54.457 53.050 0.063 0.000 0.851 135 N CB -1.009 37.501 38.487 0.038 0.000 1.136 135 N HN 0.770 nan 8.380 nan 0.000 0.572 136 S N -0.180 115.580 115.700 0.100 0.000 2.564 136 S HA 0.232 4.693 4.470 -0.016 0.000 0.278 136 S C 1.268 175.923 174.600 0.091 0.000 1.333 136 S CA -0.038 58.236 58.200 0.124 0.000 1.048 136 S CB 0.932 64.244 63.200 0.187 0.000 0.900 136 S HN 0.205 nan 8.310 nan 0.000 0.505 137 K N 2.133 122.573 120.400 0.067 0.000 2.426 137 K HA 0.184 4.494 4.320 -0.016 0.000 0.193 137 K C 0.467 177.047 176.600 -0.034 0.000 1.028 137 K CA 0.510 56.814 56.287 0.027 0.000 1.047 137 K CB 0.267 32.782 32.500 0.026 0.000 0.821 137 K HN 0.398 nan 8.250 nan 0.000 0.513 138 R N 0.431 120.866 120.500 -0.108 0.000 2.807 138 R HA 0.421 4.751 4.340 -0.016 0.000 0.276 138 R C -0.639 175.447 176.300 -0.357 0.000 0.979 138 R CA -0.741 55.164 56.100 -0.325 0.000 0.928 138 R CB 1.763 31.665 30.300 -0.662 0.000 1.191 138 R HN -0.037 nan 8.270 nan 0.000 0.471 139 I N 2.572 122.963 120.570 -0.297 0.000 2.331 139 I HA 0.255 4.415 4.170 -0.016 0.000 0.292 139 I C -0.650 175.270 176.117 -0.328 0.000 0.998 139 I CA -0.659 60.545 61.300 -0.159 0.000 1.267 139 I CB 0.646 38.638 38.000 -0.014 0.000 1.386 139 I HN 0.325 nan 8.210 nan 0.000 0.476 140 Y N 3.903 124.255 120.300 0.087 0.000 2.326 140 Y HA 0.350 4.891 4.550 -0.016 0.000 0.337 140 Y C 0.904 176.797 175.900 -0.012 0.000 1.023 140 Y CA -0.718 57.387 58.100 0.008 0.000 1.143 140 Y CB 1.429 39.959 38.460 0.116 0.000 1.183 140 Y HN 0.502 nan 8.280 nan 0.000 0.485 141 T N 0.239 114.724 114.554 -0.115 0.000 2.918 141 T HA 0.833 5.173 4.350 -0.016 0.000 0.286 141 T C -1.015 173.457 174.700 -0.379 0.000 1.026 141 T CA -0.783 61.264 62.100 -0.089 0.000 1.031 141 T CB 1.126 69.955 68.868 -0.066 0.000 1.046 141 T HN 0.333 nan 8.240 nan 0.000 0.479 142 F N -0.110 119.854 119.950 0.024 0.000 2.608 142 F HA 0.547 5.064 4.527 -0.016 0.000 0.309 142 F C -0.061 175.724 175.800 -0.025 0.000 1.103 142 F CA -1.112 56.891 58.000 0.004 0.000 0.954 142 F CB 2.575 41.571 39.000 -0.007 0.000 1.267 142 F HN 0.446 nan 8.300 nan 0.000 0.444 143 K N 3.380 123.878 120.400 0.164 0.000 2.292 143 K HA 0.786 5.096 4.320 -0.016 0.000 0.257 143 K C -1.531 175.125 176.600 0.093 0.000 0.940 143 K CA -0.746 55.594 56.287 0.089 0.000 0.811 143 K CB 2.915 35.443 32.500 0.048 0.000 1.120 143 K HN 0.599 nan 8.250 nan 0.000 0.428 144 L N 1.971 123.224 121.223 0.049 0.000 2.434 144 L HA 0.534 4.865 4.340 -0.016 0.000 0.260 144 L C -1.690 175.193 176.870 0.022 0.000 0.983 144 L CA -0.638 54.226 54.840 0.040 0.000 0.820 144 L CB 2.060 44.121 42.059 0.004 0.000 1.361 144 L HN 0.556 nan 8.230 nan 0.000 0.410 145 K N 3.439 123.855 120.400 0.027 0.000 2.443 145 K HA 0.521 4.831 4.320 -0.016 0.000 0.251 145 K C -1.333 175.281 176.600 0.023 0.000 0.972 145 K CA -0.771 55.529 56.287 0.021 0.000 0.833 145 K CB 2.994 35.503 32.500 0.015 0.000 1.317 145 K HN 0.519 nan 8.250 nan 0.000 0.441 146 I N 1.137 121.717 120.570 0.018 0.000 2.396 146 I HA 0.082 4.242 4.170 -0.016 0.000 0.292 146 I C -0.368 175.750 176.117 0.002 0.000 0.999 146 I CA -0.262 61.044 61.300 0.010 0.000 1.310 146 I CB 0.881 38.883 38.000 0.002 0.000 1.404 146 I HN 0.542 nan 8.210 nan 0.000 0.496 147 D N 7.495 127.896 120.400 0.001 0.000 2.338 147 D HA 0.056 4.686 4.640 -0.016 0.000 0.255 147 D C 1.255 177.551 176.300 -0.007 0.000 1.237 147 D CA -0.085 53.914 54.000 -0.002 0.000 0.883 147 D CB 0.855 41.655 40.800 0.001 0.000 1.087 147 D HN 0.573 nan 8.370 nan 0.000 0.485 148 I N 1.550 122.112 120.570 -0.014 0.000 2.756 148 I HA -0.127 4.033 4.170 -0.016 0.000 0.262 148 I C 1.151 177.262 176.117 -0.010 0.000 1.225 148 I CA 0.520 61.810 61.300 -0.017 0.000 1.472 148 I CB -0.102 37.877 38.000 -0.035 0.000 1.094 148 I HN 0.112 nan 8.210 nan 0.000 0.454 149 N N 1.675 120.370 118.700 -0.008 0.000 2.402 149 N HA 0.020 4.751 4.740 -0.016 0.000 0.174 149 N C 1.483 176.993 175.510 0.001 0.000 1.027 149 N CA 0.803 53.851 53.050 -0.004 0.000 0.891 149 N CB 0.093 38.576 38.487 -0.006 0.000 1.016 149 N HN 0.486 nan 8.380 nan 0.000 0.439 150 K N 0.532 120.932 120.400 0.000 0.000 2.354 150 K HA 0.089 4.399 4.320 -0.016 0.000 0.194 150 K C -0.171 176.430 176.600 0.002 0.000 1.038 150 K CA -0.119 56.169 56.287 0.002 0.000 1.052 150 K CB 0.292 32.793 32.500 0.002 0.000 0.861 150 K HN -0.046 nan 8.250 nan 0.000 0.535 151 N N 2.507 121.207 118.700 0.000 0.000 2.714 151 N HA -0.199 4.531 4.740 -0.016 0.000 0.253 151 N C -1.519 173.989 175.510 -0.004 0.000 1.024 151 N CA 1.146 54.194 53.050 -0.003 0.000 0.726 151 N CB -0.947 37.539 38.487 -0.001 0.000 0.908 151 N HN 0.558 nan 8.380 nan 0.000 0.542 152 E N -1.790 118.409 120.200 -0.001 0.000 2.413 152 E HA 0.668 5.008 4.350 -0.016 0.000 0.277 152 E C -3.162 173.442 176.600 0.006 0.000 0.958 152 E CA -2.349 54.052 56.400 0.001 0.000 0.779 152 E CB 1.593 31.294 29.700 0.003 0.000 1.278 152 E HN -0.001 nan 8.360 nan 0.000 0.456 153 P HA 0.201 nan 4.420 nan 0.000 0.271 153 P C -0.723 176.592 177.300 0.023 0.000 1.216 153 P CA -0.001 63.110 63.100 0.019 0.000 0.776 153 P CB 0.453 32.164 31.700 0.017 0.000 0.881 154 I N 3.883 124.470 120.570 0.028 0.000 2.355 154 I HA 0.276 4.436 4.170 -0.016 0.000 0.288 154 I C -0.067 176.080 176.117 0.049 0.000 0.999 154 I CA -0.798 60.521 61.300 0.033 0.000 1.163 154 I CB 1.126 39.141 38.000 0.024 0.000 1.316 154 I HN 0.066 nan 8.210 nan 0.000 0.454 155 I N 7.656 128.264 120.570 0.064 0.000 2.291 155 I HA 0.101 4.261 4.170 -0.016 0.000 0.292 155 I C 1.065 177.226 176.117 0.073 0.000 1.064 155 I CA 0.102 61.460 61.300 0.097 0.000 1.269 155 I CB 1.057 39.134 38.000 0.127 0.000 1.418 155 I HN 0.408 nan 8.210 nan 0.000 0.485 156 V N 5.554 125.509 119.914 0.069 0.000 2.379 156 V HA 0.045 4.156 4.120 -0.016 0.000 0.243 156 V C 0.907 177.025 176.094 0.040 0.000 1.035 156 V CA 1.138 63.465 62.300 0.045 0.000 1.035 156 V CB -0.108 31.737 31.823 0.037 0.000 0.673 156 V HN 0.705 nan 8.190 nan 0.000 0.457 157 E N -0.878 119.353 120.200 0.052 0.000 2.356 157 E HA 0.611 4.952 4.350 -0.016 0.000 0.275 157 E C -0.741 175.864 176.600 0.008 0.000 0.904 157 E CA -0.714 55.699 56.400 0.022 0.000 0.757 157 E CB 2.590 32.295 29.700 0.008 0.000 1.232 157 E HN 0.197 nan 8.360 nan 0.000 0.442 158 R N 1.952 122.414 120.500 -0.063 0.000 2.548 158 R HA 0.701 5.031 4.340 -0.016 0.000 0.280 158 R C -1.322 174.860 176.300 -0.197 0.000 1.061 158 R CA -0.416 55.557 56.100 -0.211 0.000 0.915 158 R CB 1.620 31.842 30.300 -0.130 0.000 1.210 158 R HN 0.619 nan 8.270 nan 0.000 0.442 159 G N 0.602 109.236 108.800 -0.277 0.000 2.663 159 G HA2 0.572 4.523 3.960 -0.016 0.000 0.299 159 G HA3 0.572 4.523 3.960 -0.016 0.000 0.299 159 G C -1.556 173.253 174.900 -0.152 0.000 1.372 159 G CA -0.214 44.790 45.100 -0.160 0.000 0.781 159 G HN 0.781 nan 8.290 nan 0.000 0.491 160 S N -2.038 113.593 115.700 -0.116 0.000 2.565 160 S HA 0.786 5.246 4.470 -0.016 0.000 0.269 160 S C -1.634 172.875 174.600 -0.151 0.000 1.153 160 S CA -0.628 57.472 58.200 -0.166 0.000 0.835 160 S CB 1.822 64.902 63.200 -0.200 0.000 1.122 160 S HN 1.305 nan 8.310 nan 0.000 0.462 161 V N 1.274 121.077 119.914 -0.184 0.000 3.007 161 V HA 0.525 4.635 4.120 -0.016 0.000 0.311 161 V C -0.204 175.803 176.094 -0.145 0.000 1.120 161 V CA -0.862 61.357 62.300 -0.135 0.000 0.980 161 V CB 1.856 33.614 31.823 -0.109 0.000 1.033 161 V HN 1.071 nan 8.190 nan 0.000 0.429 162 E N 2.589 122.727 120.200 -0.103 0.000 2.415 162 E HA 0.010 4.350 4.350 -0.016 0.000 0.263 162 E C -0.248 176.307 176.600 -0.075 0.000 0.995 162 E CA -0.007 56.344 56.400 -0.082 0.000 0.915 162 E CB 0.524 30.190 29.700 -0.057 0.000 0.951 162 E HN 0.618 nan 8.360 nan 0.000 0.449 163 N N 2.025 120.696 118.700 -0.049 0.000 2.413 163 N HA 0.201 4.931 4.740 -0.016 0.000 0.266 163 N C -0.958 174.551 175.510 -0.000 0.000 1.238 163 N CA -0.140 52.907 53.050 -0.005 0.000 0.972 163 N CB 1.138 39.661 38.487 0.062 0.000 1.210 163 N HN 0.545 nan 8.380 nan 0.000 0.547 164 T N -1.958 112.609 114.554 0.021 0.000 2.949 164 T HA 0.395 4.735 4.350 -0.016 0.000 0.287 164 T C 0.194 174.939 174.700 0.074 0.000 1.034 164 T CA -0.922 61.191 62.100 0.022 0.000 1.018 164 T CB 0.848 69.702 68.868 -0.022 0.000 1.135 164 T HN 0.526 nan 8.240 nan 0.000 0.532 165 R N 0.141 120.671 120.500 0.050 0.000 2.485 165 R HA 0.260 4.591 4.340 -0.016 0.000 0.304 165 R C 1.513 177.861 176.300 0.080 0.000 0.934 165 R CA 1.631 57.766 56.100 0.057 0.000 1.102 165 R CB -0.961 29.360 30.300 0.036 0.000 0.906 165 R HN 1.266 nan 8.270 nan 0.000 0.407 166 G N 3.759 112.611 108.800 0.086 0.000 2.184 166 G HA2 -0.337 3.613 3.960 -0.016 0.000 0.264 166 G HA3 -0.337 3.613 3.960 -0.016 0.000 0.264 166 G C -0.100 174.827 174.900 0.046 0.000 0.975 166 G CA 0.273 45.419 45.100 0.077 0.000 0.642 166 G HN 0.629 nan 8.290 nan 0.000 0.536 167 F N 3.000 122.925 119.950 -0.043 0.000 2.410 167 F HA 0.648 5.165 4.527 -0.016 0.000 0.348 167 F C 0.481 176.267 175.800 -0.024 0.000 1.106 167 F CA -0.430 57.508 58.000 -0.104 0.000 1.163 167 F CB 0.670 39.634 39.000 -0.060 0.000 1.129 167 F HN 0.477 nan 8.300 nan 0.000 0.516 168 H N 2.683 121.124 119.070 -1.049 0.000 3.046 168 H HA 0.855 5.401 4.556 -0.016 0.000 0.363 168 H C -0.447 174.287 175.328 -0.989 0.000 1.203 168 H CA -1.035 54.522 56.048 -0.817 0.000 1.169 168 H CB 1.308 30.878 29.762 -0.320 0.000 1.851 168 H HN 0.921 nan 8.280 nan 0.000 0.546 169 G N 0.034 108.593 108.800 -0.400 0.000 2.362 169 G HA2 0.419 4.369 3.960 -0.016 0.000 0.288 169 G HA3 0.419 4.369 3.960 -0.016 0.000 0.288 169 G C -1.520 173.402 174.900 0.036 0.000 1.305 169 G CA -0.378 44.627 45.100 -0.158 0.000 0.910 169 G HN 0.841 nan 8.290 nan 0.000 0.518 170 T N -0.193 114.432 114.554 0.117 0.000 2.933 170 T HA 0.712 5.052 4.350 -0.016 0.000 0.305 170 T C -0.645 174.157 174.700 0.170 0.000 1.092 170 T CA 0.070 62.271 62.100 0.168 0.000 1.008 170 T CB 1.672 70.638 68.868 0.164 0.000 1.102 170 T HN 1.326 nan 8.240 nan 0.000 0.469 171 S N 1.851 117.646 115.700 0.158 0.000 2.519 171 S HA 0.754 5.215 4.470 -0.016 0.000 0.309 171 S C -1.072 173.570 174.600 0.071 0.000 1.100 171 S CA -0.498 57.775 58.200 0.121 0.000 1.059 171 S CB 0.693 63.962 63.200 0.115 0.000 1.008 171 S HN 0.504 nan 8.310 nan 0.000 0.478 172 V N 3.515 123.464 119.914 0.059 0.000 2.588 172 V HA 0.875 4.985 4.120 -0.016 0.000 0.304 172 V C 0.002 176.110 176.094 0.023 0.000 1.042 172 V CA -0.630 61.670 62.300 -0.001 0.000 0.877 172 V CB 1.360 33.200 31.823 0.029 0.000 0.996 172 V HN 1.093 nan 8.190 nan 0.000 0.425 173 A N 6.122 128.942 122.820 0.000 0.000 2.356 173 A HA 0.940 5.251 4.320 -0.016 0.000 0.310 173 A C -0.974 176.629 177.584 0.031 0.000 1.075 173 A CA -0.471 51.584 52.037 0.030 0.000 0.746 173 A CB 0.961 19.980 19.000 0.032 0.000 1.221 173 A HN 0.761 nan 8.150 nan 0.000 0.443 174 I N 1.505 122.115 120.570 0.066 0.000 2.498 174 I HA 0.344 4.504 4.170 -0.016 0.000 0.290 174 I C -0.191 175.997 176.117 0.119 0.000 1.032 174 I CA -0.410 60.944 61.300 0.089 0.000 1.073 174 I CB 2.502 40.572 38.000 0.116 0.000 1.251 174 I HN 0.515 nan 8.210 nan 0.000 0.426 175 S N 7.044 122.815 115.700 0.118 0.000 2.437 175 S HA 0.769 5.229 4.470 -0.016 0.000 0.305 175 S C -0.402 174.303 174.600 0.176 0.000 1.109 175 S CA -0.538 57.741 58.200 0.133 0.000 1.099 175 S CB 0.955 64.208 63.200 0.088 0.000 1.004 175 S HN 0.511 nan 8.310 nan 0.000 0.475 176 I N -0.159 120.552 120.570 0.235 0.000 2.994 176 I HA 0.616 4.776 4.170 -0.016 0.000 0.306 176 I C -3.180 173.130 176.117 0.322 0.000 1.195 176 I CA -3.327 58.163 61.300 0.316 0.000 1.001 176 I CB 1.886 40.158 38.000 0.453 0.000 1.244 176 I HN 0.230 nan 8.210 nan 0.000 0.437 177 P HA 0.290 nan 4.420 nan 0.000 0.265 177 P C -0.233 177.299 177.300 0.387 0.000 1.193 177 P CA 0.277 63.548 63.100 0.285 0.000 0.765 177 P CB 0.688 32.475 31.700 0.146 0.000 0.823 178 G N 0.985 110.044 108.800 0.431 0.000 2.788 178 G HA2 0.538 4.488 3.960 -0.016 0.000 0.293 178 G HA3 0.538 4.488 3.960 -0.016 0.000 0.293 178 G C -1.853 173.207 174.900 0.268 0.000 1.392 178 G CA -0.293 44.970 45.100 0.270 0.000 0.810 178 G HN 0.410 nan 8.290 nan 0.000 0.508 179 D N -0.616 119.818 120.400 0.057 0.000 2.323 179 D HA 0.086 4.717 4.640 -0.016 0.000 0.242 179 D C 0.494 176.815 176.300 0.035 0.000 1.347 179 D CA -0.718 53.352 54.000 0.118 0.000 0.988 179 D CB 0.603 41.451 40.800 0.080 0.000 1.314 179 D HN 0.480 nan 8.370 nan 0.000 0.564 180 W N 4.370 125.589 121.300 -0.135 0.000 2.379 180 W HA -0.027 4.623 4.660 -0.016 0.000 0.307 180 W C -1.327 175.202 176.519 0.016 0.000 1.200 180 W CA 0.863 58.133 57.345 -0.124 0.000 1.297 180 W CB -0.787 28.634 29.460 -0.065 0.000 1.140 180 W HN 0.349 nan 8.180 nan 0.000 0.507 181 P HA -0.201 nan 4.420 nan 0.000 0.216 181 P C 1.385 178.553 177.300 -0.219 0.000 1.153 181 P CA 2.475 65.466 63.100 -0.182 0.000 0.858 181 P CB -0.305 31.400 31.700 0.008 0.000 0.789 182 K N -0.870 119.447 120.400 -0.138 0.000 2.062 182 K HA 0.030 4.340 4.320 -0.016 0.000 0.205 182 K C 2.056 178.554 176.600 -0.170 0.000 1.051 182 K CA 1.383 57.596 56.287 -0.124 0.000 0.941 182 K CB -0.426 32.031 32.500 -0.071 0.000 0.719 182 K HN 0.037 nan 8.250 nan 0.000 0.440 183 A N 1.476 124.170 122.820 -0.210 0.000 2.123 183 A HA -0.078 4.232 4.320 -0.016 0.000 0.214 183 A C 1.901 179.301 177.584 -0.307 0.000 1.152 183 A CA 0.736 52.666 52.037 -0.178 0.000 0.728 183 A CB -0.165 18.796 19.000 -0.065 0.000 0.814 183 A HN 0.200 nan 8.150 nan 0.000 0.464 184 K N 1.057 121.066 120.400 -0.652 0.000 2.020 184 K HA -0.214 4.096 4.320 -0.016 0.000 0.212 184 K C 2.218 178.682 176.600 -0.227 0.000 1.050 184 K CA 2.260 57.966 56.287 -0.968 0.000 0.929 184 K CB -0.284 31.483 32.500 -1.221 0.000 0.714 184 K HN 0.540 nan 8.250 nan 0.000 0.443 185 S N 0.029 115.646 115.700 -0.139 0.000 2.383 185 S HA -0.091 4.369 4.470 -0.016 0.000 0.227 185 S C 2.034 176.656 174.600 0.036 0.000 1.026 185 S CA 0.793 58.996 58.200 0.004 0.000 0.981 185 S CB -0.245 62.927 63.200 -0.048 0.000 0.818 185 S HN 0.260 nan 8.310 nan 0.000 0.472 186 R N 1.105 121.580 120.500 -0.041 0.000 2.115 186 R HA 0.380 4.711 4.340 -0.016 0.000 0.226 186 R C 2.103 178.475 176.300 0.120 0.000 1.100 186 R CA 0.969 57.036 56.100 -0.055 0.000 0.980 186 R CB -0.906 29.253 30.300 -0.235 0.000 0.875 186 R HN 0.547 nan 8.270 nan 0.000 0.445 187 I N -0.880 119.773 120.570 0.138 0.000 2.252 187 I HA -0.290 3.870 4.170 -0.016 0.000 0.245 187 I C 1.474 177.630 176.117 0.065 0.000 1.102 187 I CA 1.221 62.608 61.300 0.145 0.000 1.385 187 I CB -0.260 37.832 38.000 0.154 0.000 1.064 187 I HN 0.115 nan 8.210 nan 0.000 0.414 188 Y N 0.955 121.361 120.300 0.177 0.000 2.128 188 Y HA -0.313 4.228 4.550 -0.016 0.000 0.284 188 Y C 2.638 178.599 175.900 0.101 0.000 1.154 188 Y CA 1.889 60.105 58.100 0.193 0.000 1.149 188 Y CB -0.392 38.203 38.460 0.226 0.000 0.976 188 Y HN 0.136 nan 8.280 nan 0.000 0.505 189 E N -0.795 119.539 120.200 0.223 0.000 2.106 189 E HA -0.239 4.102 4.350 -0.016 0.000 0.192 189 E C 2.029 178.681 176.600 0.086 0.000 0.984 189 E CA 1.200 57.676 56.400 0.128 0.000 0.806 189 E CB -0.671 29.068 29.700 0.065 0.000 0.750 189 E HN 0.526 nan 8.360 nan 0.000 0.458 190 Y N 0.625 120.921 120.300 -0.007 0.000 2.097 190 Y HA -0.216 4.324 4.550 -0.016 0.000 0.282 190 Y C 1.911 177.714 175.900 -0.161 0.000 1.152 190 Y CA 2.138 60.204 58.100 -0.057 0.000 1.136 190 Y CB -0.336 38.092 38.460 -0.055 0.000 0.975 190 Y HN 0.066 nan 8.280 nan 0.000 0.498 191 I N 0.158 120.543 120.570 -0.307 0.000 2.202 191 I HA -0.294 3.866 4.170 -0.016 0.000 0.242 191 I C 2.598 178.426 176.117 -0.482 0.000 1.091 191 I CA 1.672 62.597 61.300 -0.624 0.000 1.368 191 I CB -0.537 37.039 38.000 -0.707 0.000 1.058 191 I HN 0.149 nan 8.210 nan 0.000 0.410 192 K N 1.331 121.658 120.400 -0.121 0.000 2.020 192 K HA -0.225 4.085 4.320 -0.016 0.000 0.212 192 K C 2.338 178.950 176.600 0.020 0.000 1.050 192 K CA 1.736 58.065 56.287 0.071 0.000 0.929 192 K CB -0.063 32.525 32.500 0.146 0.000 0.714 192 K HN 0.213 nan 8.250 nan 0.000 0.443 193 R N -0.383 120.095 120.500 -0.036 0.000 2.115 193 R HA -0.050 4.281 4.340 -0.016 0.000 0.230 193 R C 2.330 178.657 176.300 0.044 0.000 1.111 193 R CA 1.586 57.713 56.100 0.044 0.000 0.976 193 R CB -0.248 30.058 30.300 0.009 0.000 0.870 193 R HN 0.278 nan 8.270 nan 0.000 0.445 194 T N 0.423 114.845 114.554 -0.220 0.000 2.708 194 T HA -0.214 4.126 4.350 -0.016 0.000 0.266 194 T C 1.402 176.040 174.700 -0.103 0.000 1.037 194 T CA 1.410 63.358 62.100 -0.253 0.000 1.146 194 T CB -0.415 68.094 68.868 -0.598 0.000 0.865 194 T HN 0.268 nan 8.240 nan 0.000 0.435 195 Y N 1.762 121.909 120.300 -0.256 0.000 2.165 195 Y HA -0.112 4.429 4.550 -0.016 0.000 0.286 195 Y C 2.012 177.870 175.900 -0.070 0.000 1.155 195 Y CA 0.509 58.564 58.100 -0.075 0.000 1.164 195 Y CB -0.764 37.663 38.460 -0.054 0.000 0.978 195 Y HN 0.198 nan 8.280 nan 0.000 0.513 196 I N 0.464 120.953 120.570 -0.135 0.000 2.185 196 I HA -0.335 3.826 4.170 -0.016 0.000 0.246 196 I C 2.085 178.054 176.117 -0.248 0.000 1.088 196 I CA 2.283 63.459 61.300 -0.206 0.000 1.347 196 I CB -0.479 37.511 38.000 -0.016 0.000 1.041 196 I HN 0.373 nan 8.210 nan 0.000 0.415 197 I N -3.267 117.142 120.570 -0.269 0.000 3.956 197 I HA 0.132 4.292 4.170 -0.016 0.000 0.333 197 I C 0.125 176.067 176.117 -0.291 0.000 1.302 197 I CA 0.228 61.319 61.300 -0.348 0.000 1.122 197 I CB 0.045 37.661 38.000 -0.640 0.000 1.013 197 I HN -0.102 nan 8.210 nan 0.000 0.405 198 T N 2.873 117.241 114.554 -0.309 0.000 3.532 198 T HA 0.331 4.671 4.350 -0.016 0.000 0.241 198 T C -1.917 172.458 174.700 -0.540 0.000 1.238 198 T CA -0.805 60.982 62.100 -0.522 0.000 1.405 198 T CB 0.457 69.118 68.868 -0.346 0.000 0.971 198 T HN 0.152 nan 8.240 nan 0.000 0.640 199 P HA -0.065 nan 4.420 nan 0.000 0.234 199 P C 0.863 178.084 177.300 -0.133 0.000 1.167 199 P CA 0.635 63.555 63.100 -0.301 0.000 0.763 199 P CB -0.250 31.320 31.700 -0.216 0.000 0.835 200 Y N -1.618 118.655 120.300 -0.044 0.000 2.490 200 Y HA 0.581 5.122 4.550 -0.017 0.000 0.281 200 Y C 1.005 176.875 175.900 -0.049 0.000 1.174 200 Y CA -1.044 57.035 58.100 -0.034 0.000 1.295 200 Y CB -0.984 37.455 38.460 -0.036 0.000 1.062 200 Y HN -0.148 nan 8.280 nan 0.000 0.522 201 A N 1.460 124.078 122.820 -0.336 0.000 2.286 201 A HA 0.448 4.759 4.320 -0.016 0.000 0.286 201 A C -0.355 177.033 177.584 -0.328 0.000 1.097 201 A CA -0.609 51.197 52.037 -0.385 0.000 0.821 201 A CB 0.657 19.248 19.000 -0.682 0.000 1.076 201 A HN 0.467 nan 8.150 nan 0.000 0.490 202 E N 0.804 120.733 120.200 -0.452 0.000 2.224 202 E HA 0.582 4.923 4.350 -0.016 0.000 0.265 202 E C -1.943 174.411 176.600 -0.410 0.000 0.878 202 E CA -0.313 55.924 56.400 -0.272 0.000 0.759 202 E CB 0.953 30.633 29.700 -0.034 0.000 1.164 202 E HN 0.469 nan 8.360 nan 0.000 0.414 203 F N 3.454 123.423 119.950 0.032 0.000 2.546 203 F HA 0.560 5.077 4.527 -0.016 0.000 0.320 203 F C -0.044 175.932 175.800 0.293 0.000 1.076 203 F CA -0.883 57.146 58.000 0.048 0.000 0.928 203 F CB 1.647 40.488 39.000 -0.266 0.000 1.189 203 F HN 0.331 nan 8.300 nan 0.000 0.465 204 I N 2.857 123.708 120.570 0.468 0.000 2.465 204 I HA 0.341 4.501 4.170 -0.016 0.000 0.291 204 I C -1.470 174.921 176.117 0.457 0.000 1.014 204 I CA -0.671 60.897 61.300 0.446 0.000 1.093 204 I CB 1.983 40.151 38.000 0.281 0.000 1.267 204 I HN 0.384 nan 8.210 nan 0.000 0.431 205 F N 7.368 127.484 119.950 0.278 0.000 2.499 205 F HA 0.485 5.002 4.527 -0.016 0.000 0.333 205 F C -0.732 175.140 175.800 0.119 0.000 1.138 205 F CA -1.115 56.987 58.000 0.170 0.000 0.945 205 F CB 1.199 40.318 39.000 0.199 0.000 1.181 205 F HN 0.278 nan 8.300 nan 0.000 0.435 206 K N 5.799 126.132 120.400 -0.113 0.000 2.339 206 K HA 0.291 4.601 4.320 -0.016 0.000 0.264 206 K C -0.867 175.366 176.600 -0.613 0.000 0.986 206 K CA -0.556 55.537 56.287 -0.322 0.000 0.866 206 K CB 0.833 33.265 32.500 -0.114 0.000 1.103 206 K HN 0.787 nan 8.250 nan 0.000 0.441 207 D N 3.885 123.805 120.400 -0.799 0.000 2.423 207 D HA 0.218 4.848 4.640 -0.016 0.000 0.255 207 D C -1.919 174.032 176.300 -0.582 0.000 1.174 207 D CA -1.961 51.510 54.000 -0.881 0.000 1.008 207 D CB 0.579 40.841 40.800 -0.896 0.000 1.101 207 D HN 0.193 nan 8.370 nan 0.000 0.516 208 P HA -0.031 nan 4.420 nan 0.000 0.226 208 P C 0.340 177.500 177.300 -0.233 0.000 1.153 208 P CA 1.001 63.847 63.100 -0.424 0.000 0.777 208 P CB 0.092 31.523 31.700 -0.448 0.000 0.794 209 E N -1.329 118.750 120.200 -0.203 0.000 2.489 209 E HA 0.186 4.526 4.350 -0.016 0.000 0.193 209 E C 1.304 177.875 176.600 -0.049 0.000 1.057 209 E CA 0.433 56.812 56.400 -0.035 0.000 0.866 209 E CB -0.360 29.397 29.700 0.095 0.000 0.916 209 E HN 0.159 nan 8.360 nan 0.000 0.500 210 G N 1.842 110.578 108.800 -0.107 0.000 2.176 210 G HA2 -0.250 3.701 3.960 -0.016 0.000 0.253 210 G HA3 -0.250 3.701 3.960 -0.016 0.000 0.253 210 G C 0.024 174.879 174.900 -0.074 0.000 0.979 210 G CA -0.214 44.834 45.100 -0.087 0.000 0.641 210 G HN 0.190 nan 8.290 nan 0.000 0.530 211 N N 0.191 118.853 118.700 -0.064 0.000 2.458 211 N HA 0.348 5.079 4.740 -0.016 0.000 0.258 211 N C 0.014 175.477 175.510 -0.078 0.000 1.219 211 N CA 0.523 53.555 53.050 -0.030 0.000 0.902 211 N CB 1.757 40.275 38.487 0.051 0.000 1.076 211 N HN 0.175 nan 8.380 nan 0.000 0.455 212 V N 1.925 121.822 119.914 -0.028 0.000 2.540 212 V HA 0.374 4.484 4.120 -0.016 0.000 0.302 212 V C 0.093 176.220 176.094 0.054 0.000 1.035 212 V CA -0.597 61.700 62.300 -0.006 0.000 0.873 212 V CB 1.977 33.799 31.823 -0.002 0.000 0.992 212 V HN 0.600 nan 8.190 nan 0.000 0.428 213 T N 4.354 118.986 114.554 0.129 0.000 2.841 213 T HA 0.523 4.863 4.350 -0.016 0.000 0.283 213 T C -1.348 173.419 174.700 0.113 0.000 1.000 213 T CA -0.356 61.786 62.100 0.070 0.000 0.977 213 T CB 1.307 70.237 68.868 0.103 0.000 0.979 213 T HN 0.523 nan 8.240 nan 0.000 0.446 214 Y N 2.887 123.073 120.300 -0.190 0.000 2.335 214 Y HA 0.534 5.074 4.550 -0.016 0.000 0.338 214 Y C -1.682 174.054 175.900 -0.274 0.000 0.977 214 Y CA -2.138 55.912 58.100 -0.083 0.000 1.114 214 Y CB 0.815 39.254 38.460 -0.036 0.000 1.182 214 Y HN 0.662 nan 8.280 nan 0.000 0.463 215 Y N 7.987 128.051 120.300 -0.395 0.000 2.686 215 Y HA 0.388 4.928 4.550 -0.016 0.000 0.331 215 Y C -2.337 173.114 175.900 -0.749 0.000 0.996 215 Y CA -2.585 55.067 58.100 -0.745 0.000 1.293 215 Y CB 0.770 38.702 38.460 -0.881 0.000 1.092 215 Y HN 0.478 nan 8.280 nan 0.000 0.524 216 P HA 0.085 nan 4.420 nan 0.000 0.275 216 P C -0.305 176.989 177.300 -0.009 0.000 1.228 216 P CA -0.596 62.205 63.100 -0.499 0.000 0.786 216 P CB 1.198 32.636 31.700 -0.437 0.000 0.927 217 R N 2.587 123.101 120.500 0.023 0.000 2.538 217 R HA 0.078 4.409 4.340 -0.016 0.000 0.282 217 R C 0.434 176.771 176.300 0.063 0.000 1.009 217 R CA 0.304 56.443 56.100 0.066 0.000 1.063 217 R CB -0.306 30.028 30.300 0.056 0.000 0.945 217 R HN 0.493 nan 8.270 nan 0.000 0.414 218 L N 2.661 123.915 121.223 0.052 0.000 2.701 218 L HA 0.244 4.574 4.340 -0.016 0.000 0.238 218 L C 0.660 177.546 176.870 0.025 0.000 1.106 218 L CA -0.027 54.827 54.840 0.023 0.000 0.898 218 L CB 0.820 42.864 42.059 -0.026 0.000 1.188 218 L HN 0.768 nan 8.230 nan 0.000 0.508 219 T N -0.898 113.685 114.554 0.049 0.000 2.786 219 T HA 0.156 4.496 4.350 -0.016 0.000 0.316 219 T C -0.803 173.944 174.700 0.080 0.000 1.503 219 T CA -0.535 61.597 62.100 0.053 0.000 1.019 219 T CB 1.340 70.237 68.868 0.048 0.000 1.415 219 T HN 0.161 nan 8.240 nan 0.000 0.496 220 N N 1.321 120.051 118.700 0.050 0.000 2.214 220 N HA 0.141 4.871 4.740 -0.016 0.000 0.214 220 N C -0.384 175.116 175.510 -0.016 0.000 1.132 220 N CA -0.376 52.696 53.050 0.037 0.000 0.856 220 N CB 0.139 38.640 38.487 0.024 0.000 1.020 220 N HN 0.483 nan 8.380 nan 0.000 0.509 221 K N 1.274 121.660 120.400 -0.023 0.000 2.310 221 K HA 0.305 4.615 4.320 -0.016 0.000 0.290 221 K C -0.347 176.108 176.600 -0.242 0.000 1.077 221 K CA -0.115 56.120 56.287 -0.087 0.000 0.922 221 K CB 1.191 33.664 32.500 -0.044 0.000 1.057 221 K HN 0.179 nan 8.250 nan 0.000 0.479 222 I N 5.357 125.719 120.570 -0.347 0.000 2.377 222 I HA 0.245 4.405 4.170 -0.016 0.000 0.293 222 I C -1.925 173.981 176.117 -0.352 0.000 0.987 222 I CA -2.498 58.429 61.300 -0.622 0.000 1.185 222 I CB 1.379 39.078 38.000 -0.500 0.000 1.341 222 I HN 0.342 nan 8.210 nan 0.000 0.455 223 P HA 0.049 nan 4.420 nan 0.000 0.269 223 P C -0.555 176.672 177.300 -0.121 0.000 1.215 223 P CA -0.572 62.439 63.100 -0.148 0.000 0.780 223 P CB 0.472 32.125 31.700 -0.079 0.000 0.898 224 K N 3.522 123.875 120.400 -0.079 0.000 2.491 224 K HA 0.038 4.349 4.320 -0.016 0.000 0.279 224 K C -2.005 174.562 176.600 -0.056 0.000 1.026 224 K CA -0.979 55.270 56.287 -0.063 0.000 1.070 224 K CB -0.305 32.169 32.500 -0.043 0.000 0.887 224 K HN 0.294 nan 8.250 nan 0.000 0.481 225 P HA 0.172 nan 4.420 nan 0.000 0.274 225 P C -2.646 174.626 177.300 -0.047 0.000 1.246 225 P CA -1.511 61.547 63.100 -0.069 0.000 0.795 225 P CB 0.043 31.676 31.700 -0.110 0.000 1.006 226 P HA 0.205 nan 4.420 nan 0.000 0.274 226 P C -0.722 176.561 177.300 -0.028 0.000 1.231 226 P CA 0.020 63.110 63.100 -0.018 0.000 0.790 226 P CB 0.734 32.434 31.700 0.000 0.000 0.951 227 Q N 0.056 119.847 119.800 -0.014 0.000 2.345 227 Q HA 0.297 4.627 4.340 -0.016 0.000 0.268 227 Q C -0.265 175.734 176.000 -0.001 0.000 1.054 227 Q CA -0.839 54.955 55.803 -0.015 0.000 0.835 227 Q CB 2.007 30.736 28.738 -0.015 0.000 1.339 227 Q HN 0.439 nan 8.270 nan 0.000 0.447 228 E N 1.347 121.546 120.200 -0.002 0.000 2.376 228 E HA 0.214 4.554 4.350 -0.016 0.000 0.266 228 E C -0.853 175.748 176.600 0.001 0.000 1.009 228 E CA -0.374 56.029 56.400 0.007 0.000 0.902 228 E CB 0.651 30.353 29.700 0.003 0.000 0.972 228 E HN 0.391 nan 8.360 nan 0.000 0.439 229 V N 1.360 121.279 119.914 0.008 0.000 3.046 229 V HA 0.561 4.671 4.120 -0.016 0.000 0.316 229 V C -0.502 175.576 176.094 -0.027 0.000 1.104 229 V CA -1.248 61.048 62.300 -0.007 0.000 1.006 229 V CB 1.832 33.658 31.823 0.006 0.000 1.058 229 V HN 0.489 nan 8.190 nan 0.000 0.440 230 K N 1.655 122.015 120.400 -0.067 0.000 2.154 230 K HA 0.484 4.794 4.320 -0.016 0.000 0.264 230 K C -2.640 173.879 176.600 -0.134 0.000 1.008 230 K CA -1.977 54.227 56.287 -0.139 0.000 0.937 230 K CB 0.717 33.106 32.500 -0.185 0.000 1.002 230 K HN 0.542 nan 8.250 nan 0.000 0.469 231 P HA -0.012 nan 4.420 nan 0.000 0.269 231 P C -0.333 176.893 177.300 -0.123 0.000 1.209 231 P CA 0.152 63.141 63.100 -0.185 0.000 0.776 231 P CB 0.350 31.737 31.700 -0.522 0.000 0.876 232 H N 4.393 123.358 119.070 -0.175 0.000 2.610 232 H HA 0.129 4.676 4.556 -0.016 0.000 0.336 232 H C -1.570 173.535 175.328 -0.373 0.000 1.087 232 H CA -1.727 54.147 56.048 -0.291 0.000 1.405 232 H CB 0.881 30.480 29.762 -0.272 0.000 1.460 232 H HN 0.207 nan 8.280 nan 0.000 0.538 233 P HA -0.181 nan 4.420 nan 0.000 0.216 233 P C 0.776 177.807 177.300 -0.448 0.000 1.150 233 P CA 1.219 63.545 63.100 -1.291 0.000 0.843 233 P CB -0.003 30.173 31.700 -2.540 0.000 0.787 234 Y N -0.819 119.411 120.300 -0.116 0.000 2.574 234 Y HA 0.086 4.626 4.550 -0.016 0.000 0.294 234 Y C 2.473 178.443 175.900 0.118 0.000 1.142 234 Y CA 0.711 58.880 58.100 0.115 0.000 1.314 234 Y CB -1.450 37.126 38.460 0.193 0.000 0.991 234 Y HN -0.024 nan 8.280 nan 0.000 0.555 235 G N -0.527 108.425 108.800 0.252 0.000 2.744 235 G HA2 0.176 4.126 3.960 -0.016 0.000 0.211 235 G HA3 0.176 4.126 3.960 -0.016 0.000 0.211 235 G C 0.175 175.305 174.900 0.384 0.000 1.146 235 G CA 0.505 45.770 45.100 0.276 0.000 0.787 235 G HN 0.133 nan 8.290 nan 0.000 0.534 236 V N 0.704 120.792 119.914 0.289 0.000 2.407 236 V HA 0.597 4.707 4.120 -0.016 0.000 0.278 236 V C -0.546 175.717 176.094 0.281 0.000 1.037 236 V CA -1.225 61.243 62.300 0.280 0.000 0.900 236 V CB 1.299 33.255 31.823 0.222 0.000 0.983 236 V HN 0.203 nan 8.190 nan 0.000 0.459 237 D N 4.449 124.993 120.400 0.239 0.000 2.529 237 D HA 0.281 4.911 4.640 -0.016 0.000 0.273 237 D C 1.342 177.734 176.300 0.154 0.000 1.197 237 D CA -0.381 53.728 54.000 0.183 0.000 1.070 237 D CB 0.751 41.641 40.800 0.150 0.000 1.134 237 D HN 0.592 nan 8.370 nan 0.000 0.590 238 R N -0.422 120.144 120.500 0.110 0.000 2.073 238 R HA -0.194 4.137 4.340 -0.016 0.000 0.234 238 R C 1.515 177.864 176.300 0.082 0.000 1.134 238 R CA 1.290 57.439 56.100 0.081 0.000 0.952 238 R CB -0.438 29.893 30.300 0.051 0.000 0.850 238 R HN 0.406 nan 8.270 nan 0.000 0.433 239 E N 1.029 121.278 120.200 0.081 0.000 2.110 239 E HA -0.173 4.167 4.350 -0.016 0.000 0.193 239 E C 1.670 178.323 176.600 0.087 0.000 0.988 239 E CA 1.776 58.220 56.400 0.073 0.000 0.804 239 E CB -0.070 29.671 29.700 0.068 0.000 0.745 239 E HN 0.577 nan 8.360 nan 0.000 0.458 240 E N -0.327 119.943 120.200 0.117 0.000 2.106 240 E HA -0.105 4.235 4.350 -0.016 0.000 0.192 240 E C 2.034 178.697 176.600 0.105 0.000 0.984 240 E CA 0.795 57.262 56.400 0.112 0.000 0.806 240 E CB -0.054 29.733 29.700 0.145 0.000 0.750 240 E HN 0.236 nan 8.360 nan 0.000 0.458 241 I N 1.448 122.113 120.570 0.159 0.000 2.163 241 I HA -0.300 3.861 4.170 -0.016 0.000 0.243 241 I C 2.089 178.291 176.117 0.143 0.000 1.085 241 I CA 1.550 62.987 61.300 0.229 0.000 1.347 241 I CB -0.812 37.321 38.000 0.221 0.000 1.044 241 I HN 0.127 nan 8.210 nan 0.000 0.408 242 K N 0.592 121.038 120.400 0.077 0.000 2.063 242 K HA -0.172 4.139 4.320 -0.016 0.000 0.208 242 K C 2.135 178.753 176.600 0.030 0.000 1.048 242 K CA 1.410 57.716 56.287 0.031 0.000 0.928 242 K CB -0.190 32.324 32.500 0.024 0.000 0.713 242 K HN 0.283 nan 8.250 nan 0.000 0.442 243 I N 1.009 121.606 120.570 0.045 0.000 2.226 243 I HA -0.286 3.874 4.170 -0.016 0.000 0.245 243 I C 2.163 178.299 176.117 0.032 0.000 1.100 243 I CA 1.063 62.383 61.300 0.034 0.000 1.374 243 I CB -0.152 37.873 38.000 0.042 0.000 1.057 243 I HN 0.130 nan 8.210 nan 0.000 0.413 244 L N 0.172 121.430 121.223 0.059 0.000 2.046 244 L HA -0.216 4.114 4.340 -0.016 0.000 0.208 244 L C 2.469 179.422 176.870 0.138 0.000 1.077 244 L CA 1.443 56.336 54.840 0.089 0.000 0.747 244 L CB -0.369 41.760 42.059 0.117 0.000 0.896 244 L HN 0.201 nan 8.230 nan 0.000 0.432 245 I N -0.090 120.527 120.570 0.078 0.000 2.179 245 I HA -0.282 3.879 4.170 -0.016 0.000 0.242 245 I C 2.003 178.091 176.117 -0.049 0.000 1.088 245 I CA 1.142 62.403 61.300 -0.066 0.000 1.357 245 I CB -0.340 37.546 38.000 -0.190 0.000 1.051 245 I HN 0.313 nan 8.210 nan 0.000 0.409 246 N N 0.783 119.466 118.700 -0.030 0.000 2.364 246 N HA -0.140 4.590 4.740 -0.016 0.000 0.183 246 N C 1.318 176.810 175.510 -0.030 0.000 1.022 246 N CA 0.998 54.030 53.050 -0.031 0.000 0.883 246 N CB -0.513 37.962 38.487 -0.019 0.000 0.965 246 N HN 0.442 nan 8.380 nan 0.000 0.438 247 N N -0.032 118.655 118.700 -0.021 0.000 2.424 247 N HA 0.064 4.794 4.740 -0.016 0.000 0.178 247 N C -0.217 175.262 175.510 -0.052 0.000 1.060 247 N CA -0.138 52.895 53.050 -0.029 0.000 0.901 247 N CB 0.401 38.876 38.487 -0.020 0.000 0.979 247 N HN 0.150 nan 8.380 nan 0.000 0.451 248 L N 1.475 122.659 121.223 -0.065 0.000 2.525 248 L HA -0.050 4.280 4.340 -0.016 0.000 0.278 248 L C 1.782 178.567 176.870 -0.142 0.000 1.218 248 L CA 0.131 54.891 54.840 -0.134 0.000 0.878 248 L CB 0.462 42.417 42.059 -0.173 0.000 1.127 248 L HN 0.166 nan 8.230 nan 0.000 0.492 249 K N 2.579 122.877 120.400 -0.170 0.000 2.314 249 K HA 0.252 4.562 4.320 -0.016 0.000 0.198 249 K C 1.059 177.570 176.600 -0.148 0.000 1.045 249 K CA 1.302 57.511 56.287 -0.129 0.000 0.988 249 K CB -0.307 32.134 32.500 -0.099 0.000 0.783 249 K HN 0.732 nan 8.250 nan 0.000 0.484 250 R N 0.612 120.957 120.500 -0.257 0.000 2.873 250 R HA 0.543 4.873 4.340 -0.016 0.000 0.264 250 R C -1.101 175.080 176.300 -0.199 0.000 1.026 250 R CA -0.218 55.751 56.100 -0.218 0.000 1.002 250 R CB 0.373 30.542 30.300 -0.218 0.000 1.174 250 R HN 0.279 nan 8.270 nan 0.000 0.488 251 D N 1.192 121.565 120.400 -0.045 0.000 2.619 251 D HA 0.188 4.819 4.640 -0.016 0.000 0.224 251 D C -0.788 175.607 176.300 0.158 0.000 1.133 251 D CA 0.164 54.177 54.000 0.021 0.000 1.017 251 D CB -0.610 40.204 40.800 0.023 0.000 1.077 251 D HN 0.389 nan 8.370 nan 0.000 0.503 252 Y N 0.927 121.245 120.300 0.030 0.000 2.411 252 Y HA 0.106 4.646 4.550 -0.016 0.000 0.333 252 Y C 1.563 177.488 175.900 0.041 0.000 1.186 252 Y CA -1.047 57.088 58.100 0.059 0.000 1.381 252 Y CB 0.142 38.682 38.460 0.133 0.000 1.273 252 Y HN 0.134 nan 8.280 nan 0.000 0.546 253 T N -0.036 114.623 114.554 0.175 0.000 2.860 253 T HA 0.262 4.602 4.350 -0.016 0.000 0.299 253 T C 1.645 176.420 174.700 0.126 0.000 1.045 253 T CA -0.610 61.548 62.100 0.097 0.000 1.071 253 T CB 0.594 69.490 68.868 0.047 0.000 0.985 253 T HN 0.530 nan 8.240 nan 0.000 0.537 254 I N 0.636 121.259 120.570 0.088 0.000 2.145 254 I HA -0.248 3.913 4.170 -0.016 0.000 0.244 254 I C 2.755 178.975 176.117 0.171 0.000 1.075 254 I CA 2.120 63.497 61.300 0.128 0.000 1.332 254 I CB -0.579 37.454 38.000 0.056 0.000 1.033 254 I HN 0.802 nan 8.210 nan 0.000 0.410 255 K N 1.467 121.914 120.400 0.079 0.000 2.001 255 K HA -0.251 4.059 4.320 -0.016 0.000 0.214 255 K C 2.006 178.612 176.600 0.010 0.000 1.050 255 K CA 1.999 58.309 56.287 0.039 0.000 0.934 255 K CB -0.172 32.330 32.500 0.003 0.000 0.718 255 K HN 0.297 nan 8.250 nan 0.000 0.443 256 E N -0.528 119.642 120.200 -0.049 0.000 2.130 256 E HA -0.221 4.119 4.350 -0.016 0.000 0.196 256 E C 1.855 178.302 176.600 -0.255 0.000 0.998 256 E CA 1.452 57.701 56.400 -0.252 0.000 0.806 256 E CB -0.254 29.187 29.700 -0.432 0.000 0.738 256 E HN 0.387 nan 8.360 nan 0.000 0.459 257 F N 1.235 121.127 119.950 -0.096 0.000 2.134 257 F HA -0.166 4.352 4.527 -0.016 0.000 0.299 257 F C 1.822 177.747 175.800 0.209 0.000 1.097 257 F CA 1.253 59.348 58.000 0.157 0.000 1.264 257 F CB -0.104 39.039 39.000 0.239 0.000 1.001 257 F HN -0.082 nan 8.300 nan 0.000 0.479 258 L N -0.145 121.160 121.223 0.137 0.000 2.056 258 L HA -0.160 4.170 4.340 -0.016 0.000 0.207 258 L C 2.679 179.566 176.870 0.029 0.000 1.078 258 L CA 1.422 56.301 54.840 0.067 0.000 0.749 258 L CB -1.000 41.091 42.059 0.053 0.000 0.901 258 L HN 0.291 nan 8.230 nan 0.000 0.433 259 V N -1.714 118.181 119.914 -0.032 0.000 2.591 259 V HA -0.096 4.015 4.120 -0.016 0.000 0.249 259 V C 1.848 177.896 176.094 -0.076 0.000 1.053 259 V CA 1.663 63.930 62.300 -0.056 0.000 1.068 259 V CB -0.404 31.380 31.823 -0.066 0.000 0.689 259 V HN 0.457 nan 8.190 nan 0.000 0.462 260 N N 0.022 118.654 118.700 -0.114 0.000 2.405 260 N HA 0.028 4.758 4.740 -0.016 0.000 0.175 260 N C 1.400 176.842 175.510 -0.113 0.000 1.051 260 N CA 0.919 53.912 53.050 -0.094 0.000 0.899 260 N CB 0.157 38.584 38.487 -0.099 0.000 1.000 260 N HN 0.572 nan 8.380 nan 0.000 0.451 261 E N -0.258 119.798 120.200 -0.241 0.000 2.481 261 E HA 0.182 4.522 4.350 -0.016 0.000 0.198 261 E C -0.375 175.711 176.600 -0.858 0.000 1.027 261 E CA 0.065 56.140 56.400 -0.543 0.000 0.900 261 E CB 0.404 29.595 29.700 -0.848 0.000 0.993 261 E HN 0.172 nan 8.360 nan 0.000 0.482 262 F N 0.417 120.167 119.950 -0.332 0.000 2.611 262 F HA 0.337 4.855 4.527 -0.016 0.000 0.324 262 F C 0.787 176.402 175.800 -0.308 0.000 1.061 262 F CA -1.010 56.772 58.000 -0.364 0.000 0.954 262 F CB 1.180 39.895 39.000 -0.474 0.000 1.301 262 F HN -0.373 nan 8.300 nan 0.000 0.482 263 Q N 0.104 119.823 119.800 -0.135 0.000 2.373 263 Q HA 0.194 4.524 4.340 -0.016 0.000 0.255 263 Q C 0.661 176.507 176.000 -0.257 0.000 0.980 263 Q CA 0.499 56.205 55.803 -0.162 0.000 0.882 263 Q CB 1.112 29.771 28.738 -0.133 0.000 1.249 263 Q HN 0.847 nan 8.270 nan 0.000 0.438 264 S N 1.481 117.096 115.700 -0.141 0.000 3.476 264 S HA -0.173 4.287 4.470 -0.016 0.000 0.309 264 S C -0.315 174.255 174.600 -0.051 0.000 1.222 264 S CA 0.401 58.548 58.200 -0.088 0.000 0.922 264 S CB -1.084 62.062 63.200 -0.089 0.000 1.023 264 S HN 0.564 nan 8.310 nan 0.000 0.591 265 I N 1.987 122.506 120.570 -0.086 0.000 2.428 265 I HA 0.469 4.630 4.170 -0.016 0.000 0.279 265 I C 1.056 177.154 176.117 -0.032 0.000 1.040 265 I CA -0.268 61.002 61.300 -0.049 0.000 1.171 265 I CB 0.998 38.937 38.000 -0.101 0.000 1.312 265 I HN 0.301 nan 8.210 nan 0.000 0.470 266 G N 2.705 111.498 108.800 -0.012 0.000 2.563 266 G HA2 0.021 3.972 3.960 -0.016 0.000 0.283 266 G HA3 0.021 3.972 3.960 -0.016 0.000 0.283 266 G C 0.566 175.456 174.900 -0.018 0.000 1.309 266 G CA -0.117 44.975 45.100 -0.015 0.000 1.022 266 G HN 0.604 nan 8.290 nan 0.000 0.501 267 D N -1.185 119.204 120.400 -0.018 0.000 2.116 267 D HA -0.136 4.494 4.640 -0.016 0.000 0.193 267 D C 2.471 178.762 176.300 -0.014 0.000 0.998 267 D CA 2.141 56.130 54.000 -0.020 0.000 0.836 267 D CB -0.106 40.683 40.800 -0.018 0.000 0.951 267 D HN 0.289 nan 8.370 nan 0.000 0.449 268 T N -1.269 113.280 114.554 -0.007 0.000 2.812 268 T HA -0.083 4.257 4.350 -0.016 0.000 0.264 268 T C 1.934 176.633 174.700 -0.001 0.000 1.042 268 T CA 1.629 63.728 62.100 -0.001 0.000 1.140 268 T CB -0.556 68.316 68.868 0.006 0.000 0.870 268 T HN 0.160 nan 8.240 nan 0.000 0.445 269 T N 2.009 116.563 114.554 -0.001 0.000 2.746 269 T HA -0.004 4.336 4.350 -0.016 0.000 0.267 269 T C 2.403 177.056 174.700 -0.079 0.000 1.039 269 T CA 1.121 63.208 62.100 -0.022 0.000 1.142 269 T CB -0.527 68.344 68.868 0.006 0.000 0.866 269 T HN 0.412 nan 8.240 nan 0.000 0.444 270 A N 1.981 124.770 122.820 -0.051 0.000 1.883 270 A HA -0.198 4.113 4.320 -0.016 0.000 0.217 270 A C 2.127 179.685 177.584 -0.043 0.000 1.186 270 A CA 1.955 53.964 52.037 -0.048 0.000 0.624 270 A CB -0.793 18.190 19.000 -0.029 0.000 0.822 270 A HN 0.345 nan 8.150 nan 0.000 0.444 271 D N -0.311 120.071 120.400 -0.029 0.000 2.104 271 D HA -0.143 4.488 4.640 -0.016 0.000 0.194 271 D C 1.993 178.279 176.300 -0.023 0.000 0.994 271 D CA 1.545 55.533 54.000 -0.020 0.000 0.830 271 D CB -0.247 40.546 40.800 -0.011 0.000 0.959 271 D HN 0.527 nan 8.370 nan 0.000 0.452 272 K N 0.101 120.485 120.400 -0.026 0.000 2.026 272 K HA -0.077 4.234 4.320 -0.016 0.000 0.208 272 K C 2.160 178.727 176.600 -0.056 0.000 1.048 272 K CA 0.555 56.834 56.287 -0.013 0.000 0.929 272 K CB 0.047 32.570 32.500 0.037 0.000 0.713 272 K HN 0.120 nan 8.250 nan 0.000 0.439 273 I N 1.479 121.963 120.570 -0.143 0.000 2.226 273 I HA -0.256 3.904 4.170 -0.016 0.000 0.245 273 I C 2.293 178.365 176.117 -0.075 0.000 1.100 273 I CA 1.460 62.664 61.300 -0.160 0.000 1.374 273 I CB -0.865 37.040 38.000 -0.157 0.000 1.057 273 I HN 0.185 nan 8.210 nan 0.000 0.413 274 L N 0.211 121.403 121.223 -0.052 0.000 2.017 274 L HA -0.228 4.102 4.340 -0.016 0.000 0.208 274 L C 2.590 179.444 176.870 -0.026 0.000 1.073 274 L CA 1.450 56.269 54.840 -0.034 0.000 0.745 274 L CB -0.575 41.472 42.059 -0.020 0.000 0.894 274 L HN 0.261 nan 8.230 nan 0.000 0.432 275 E N 0.334 120.524 120.200 -0.018 0.000 2.058 275 E HA -0.246 4.095 4.350 -0.016 0.000 0.194 275 E C 2.365 178.963 176.600 -0.004 0.000 0.997 275 E CA 1.240 57.636 56.400 -0.008 0.000 0.801 275 E CB -0.079 29.621 29.700 -0.000 0.000 0.746 275 E HN 0.407 nan 8.360 nan 0.000 0.450 276 L N -0.071 121.152 121.223 -0.000 0.000 2.131 276 L HA -0.158 4.173 4.340 -0.016 0.000 0.210 276 L C 2.273 179.142 176.870 -0.001 0.000 1.092 276 L CA 1.090 55.938 54.840 0.014 0.000 0.759 276 L CB -0.178 41.907 42.059 0.043 0.000 0.903 276 L HN 0.170 nan 8.230 nan 0.000 0.435 277 A N -0.685 122.120 122.820 -0.024 0.000 2.275 277 A HA 0.314 4.624 4.320 -0.016 0.000 0.212 277 A C 1.485 179.049 177.584 -0.034 0.000 1.201 277 A CA 0.530 52.542 52.037 -0.041 0.000 0.843 277 A CB -0.322 18.629 19.000 -0.082 0.000 0.873 277 A HN 0.434 nan 8.150 nan 0.000 0.492 278 G N -0.184 108.602 108.800 -0.023 0.000 2.359 278 G HA2 -0.190 3.760 3.960 -0.016 0.000 0.298 278 G HA3 -0.190 3.760 3.960 -0.016 0.000 0.298 278 G C -0.272 174.614 174.900 -0.024 0.000 1.030 278 G CA 0.611 45.699 45.100 -0.019 0.000 1.149 278 G HN 0.511 nan 8.290 nan 0.000 0.512 279 L N -1.061 120.147 121.223 -0.025 0.000 2.370 279 L HA 0.618 4.948 4.340 -0.016 0.000 0.266 279 L C 0.268 177.128 176.870 -0.016 0.000 1.002 279 L CA -1.382 53.444 54.840 -0.025 0.000 0.818 279 L CB 2.037 44.076 42.059 -0.033 0.000 1.325 279 L HN 0.017 nan 8.230 nan 0.000 0.418 280 K N 2.580 122.973 120.400 -0.013 0.000 2.312 280 K HA 0.237 4.547 4.320 -0.016 0.000 0.287 280 K C -1.769 174.830 176.600 -0.002 0.000 1.062 280 K CA -1.575 54.707 56.287 -0.008 0.000 0.934 280 K CB 1.184 33.679 32.500 -0.007 0.000 1.027 280 K HN 0.131 nan 8.250 nan 0.000 0.478 281 P HA -0.153 nan 4.420 nan 0.000 0.217 281 P C -0.068 177.238 177.300 0.009 0.000 1.148 281 P CA 1.253 64.356 63.100 0.004 0.000 0.828 281 P CB 0.332 32.032 31.700 -0.001 0.000 0.783 282 N N -1.543 117.161 118.700 0.006 0.000 2.236 282 N HA 0.010 4.741 4.740 -0.016 0.000 0.196 282 N C 0.539 176.055 175.510 0.011 0.000 1.114 282 N CA 0.101 53.156 53.050 0.009 0.000 0.859 282 N CB -0.044 38.447 38.487 0.006 0.000 0.982 282 N HN 0.211 nan 8.380 nan 0.000 0.493 283 K N 1.574 121.977 120.400 0.005 0.000 2.448 283 K HA -0.002 4.308 4.320 -0.016 0.000 0.278 283 K C -0.169 176.434 176.600 0.005 0.000 1.009 283 K CA 0.006 56.293 56.287 0.000 0.000 0.995 283 K CB 0.512 33.006 32.500 -0.010 0.000 0.917 283 K HN -0.252 nan 8.250 nan 0.000 0.481 284 K N 2.495 122.896 120.400 0.003 0.000 2.368 284 K HA -0.016 4.294 4.320 -0.016 0.000 0.282 284 K C 0.779 177.363 176.600 -0.026 0.000 1.035 284 K CA -0.008 56.283 56.287 0.006 0.000 0.973 284 K CB 1.267 33.769 32.500 0.004 0.000 0.957 284 K HN 0.410 nan 8.250 nan 0.000 0.474 285 V N 4.469 124.361 119.914 -0.037 0.000 2.626 285 V HA -0.217 3.893 4.120 -0.016 0.000 0.252 285 V C 1.728 177.720 176.094 -0.170 0.000 1.067 285 V CA 1.929 64.142 62.300 -0.144 0.000 1.081 285 V CB -0.429 31.231 31.823 -0.272 0.000 0.686 285 V HN 0.870 nan 8.190 nan 0.000 0.468 286 K N -0.333 120.000 120.400 -0.113 0.000 2.360 286 K HA -0.118 4.193 4.320 -0.016 0.000 0.201 286 K C 1.157 177.711 176.600 -0.077 0.000 1.046 286 K CA 1.732 57.959 56.287 -0.099 0.000 0.945 286 K CB -0.352 32.106 32.500 -0.070 0.000 0.750 286 K HN 0.412 nan 8.250 nan 0.000 0.464 287 N N 0.913 119.572 118.700 -0.067 0.000 2.270 287 N HA 0.100 4.830 4.740 -0.016 0.000 0.198 287 N C -0.295 175.180 175.510 -0.057 0.000 1.117 287 N CA 0.023 53.041 53.050 -0.052 0.000 0.845 287 N CB 0.291 38.756 38.487 -0.036 0.000 0.980 287 N HN 0.201 nan 8.380 nan 0.000 0.486 288 L N 2.237 123.412 121.223 -0.081 0.000 2.534 288 L HA 0.012 4.342 4.340 -0.016 0.000 0.271 288 L C 1.211 178.044 176.870 -0.062 0.000 1.178 288 L CA 0.211 55.003 54.840 -0.080 0.000 0.907 288 L CB 0.288 42.277 42.059 -0.117 0.000 1.164 288 L HN 0.164 nan 8.230 nan 0.000 0.482 289 T N -0.141 114.384 114.554 -0.048 0.000 2.788 289 T HA 0.080 4.420 4.350 -0.016 0.000 0.287 289 T C 1.132 175.811 174.700 -0.035 0.000 1.007 289 T CA -0.774 61.304 62.100 -0.037 0.000 1.005 289 T CB 1.124 69.975 68.868 -0.029 0.000 1.012 289 T HN 0.530 nan 8.240 nan 0.000 0.530 290 E N 0.487 120.671 120.200 -0.026 0.000 2.110 290 E HA -0.155 4.186 4.350 -0.016 0.000 0.193 290 E C 1.990 178.577 176.600 -0.021 0.000 0.988 290 E CA 1.358 57.746 56.400 -0.020 0.000 0.804 290 E CB -0.181 29.512 29.700 -0.012 0.000 0.745 290 E HN 0.820 nan 8.360 nan 0.000 0.458 291 E N 0.575 120.763 120.200 -0.021 0.000 2.106 291 E HA -0.154 4.187 4.350 -0.016 0.000 0.192 291 E C 1.950 178.531 176.600 -0.031 0.000 0.984 291 E CA 0.684 57.071 56.400 -0.021 0.000 0.806 291 E CB 0.103 29.793 29.700 -0.017 0.000 0.750 291 E HN 0.305 nan 8.360 nan 0.000 0.458 292 E N 0.174 120.351 120.200 -0.038 0.000 2.107 292 E HA -0.154 4.187 4.350 -0.016 0.000 0.191 292 E C 2.051 178.610 176.600 -0.069 0.000 0.982 292 E CA 0.611 56.980 56.400 -0.051 0.000 0.809 292 E CB 0.030 29.699 29.700 -0.052 0.000 0.756 292 E HN 0.245 nan 8.360 nan 0.000 0.459 293 I N 0.933 121.467 120.570 -0.061 0.000 2.226 293 I HA -0.261 3.900 4.170 -0.016 0.000 0.245 293 I C 2.341 178.418 176.117 -0.067 0.000 1.100 293 I CA 1.191 62.452 61.300 -0.065 0.000 1.374 293 I CB -0.208 37.770 38.000 -0.037 0.000 1.057 293 I HN 0.078 nan 8.210 nan 0.000 0.413 294 T N -0.040 114.489 114.554 -0.043 0.000 2.746 294 T HA -0.172 4.168 4.350 -0.016 0.000 0.267 294 T C 2.064 176.737 174.700 -0.045 0.000 1.039 294 T CA 1.166 63.248 62.100 -0.030 0.000 1.142 294 T CB -0.235 68.626 68.868 -0.013 0.000 0.866 294 T HN 0.272 nan 8.240 nan 0.000 0.444 295 R N 0.233 120.699 120.500 -0.057 0.000 2.092 295 R HA 0.094 4.424 4.340 -0.016 0.000 0.231 295 R C 2.473 178.701 176.300 -0.119 0.000 1.119 295 R CA 0.725 56.787 56.100 -0.063 0.000 0.970 295 R CB -0.443 29.826 30.300 -0.053 0.000 0.864 295 R HN 0.323 nan 8.270 nan 0.000 0.440 296 L N 0.610 121.718 121.223 -0.191 0.000 1.989 296 L HA -0.197 4.134 4.340 -0.016 0.000 0.211 296 L C 2.148 178.691 176.870 -0.544 0.000 1.071 296 L CA 1.626 56.225 54.840 -0.401 0.000 0.749 296 L CB -0.303 41.500 42.059 -0.427 0.000 0.890 296 L HN 0.095 nan 8.230 nan 0.000 0.431 297 V N -0.203 119.528 119.914 -0.306 0.000 2.343 297 V HA -0.291 3.819 4.120 -0.016 0.000 0.247 297 V C 2.323 178.443 176.094 0.042 0.000 1.051 297 V CA 1.853 64.089 62.300 -0.107 0.000 1.036 297 V CB -0.500 31.332 31.823 0.015 0.000 0.654 297 V HN 0.461 nan 8.190 nan 0.000 0.451 298 E N -0.266 119.942 120.200 0.014 0.000 2.150 298 E HA -0.163 4.177 4.350 -0.016 0.000 0.193 298 E C 2.294 178.957 176.600 0.104 0.000 0.985 298 E CA 1.645 58.083 56.400 0.064 0.000 0.814 298 E CB -0.128 29.592 29.700 0.033 0.000 0.752 298 E HN 0.610 nan 8.360 nan 0.000 0.466 299 T N 0.610 115.197 114.554 0.055 0.000 2.737 299 T HA -0.113 4.227 4.350 -0.016 0.000 0.265 299 T C 1.352 176.250 174.700 0.331 0.000 1.038 299 T CA 0.716 62.887 62.100 0.118 0.000 1.144 299 T CB -0.262 68.609 68.868 0.006 0.000 0.866 299 T HN 0.082 nan 8.240 nan 0.000 0.434 300 F N 2.266 122.313 119.950 0.162 0.000 2.063 300 F HA -0.112 4.406 4.527 -0.016 0.000 0.298 300 F C 2.327 178.426 175.800 0.498 0.000 1.109 300 F CA 0.932 59.112 58.000 0.299 0.000 1.212 300 F CB -0.795 38.279 39.000 0.124 0.000 0.973 300 F HN 0.103 nan 8.300 nan 0.000 0.480 301 K N 0.153 120.875 120.400 0.537 0.000 2.211 301 K HA -0.133 4.177 4.320 -0.016 0.000 0.203 301 K C 1.939 178.719 176.600 0.299 0.000 1.050 301 K CA 0.907 57.423 56.287 0.383 0.000 0.945 301 K CB -0.250 32.380 32.500 0.215 0.000 0.732 301 K HN 0.321 nan 8.250 nan 0.000 0.451 302 K N -0.459 120.124 120.400 0.304 0.000 2.284 302 K HA -0.008 4.303 4.320 -0.016 0.000 0.198 302 K C 0.348 177.091 176.600 0.238 0.000 1.048 302 K CA -0.165 56.248 56.287 0.209 0.000 0.987 302 K CB 0.120 32.710 32.500 0.151 0.000 0.800 302 K HN -0.049 nan 8.250 nan 0.000 0.486 303 Y N 2.466 122.878 120.300 0.186 0.000 2.620 303 Y HA -0.125 4.415 4.550 -0.016 0.000 0.330 303 Y C 0.675 176.584 175.900 0.015 0.000 1.186 303 Y CA 0.729 58.822 58.100 -0.013 0.000 1.467 303 Y CB 0.513 38.822 38.460 -0.252 0.000 1.262 303 Y HN 0.059 nan 8.280 nan 0.000 0.550 304 E N 2.650 122.524 120.200 -0.544 0.000 2.498 304 E HA 0.019 4.360 4.350 -0.016 0.000 0.203 304 E C -0.356 176.025 176.600 -0.365 0.000 1.013 304 E CA 0.258 56.498 56.400 -0.266 0.000 0.927 304 E CB 0.467 30.060 29.700 -0.179 0.000 1.012 304 E HN 0.688 nan 8.360 nan 0.000 0.482 305 D N 0.367 120.267 120.400 -0.835 0.000 2.593 305 D HA 0.099 4.730 4.640 -0.016 0.000 0.241 305 D C -0.419 175.758 176.300 -0.206 0.000 1.257 305 D CA -0.079 53.622 54.000 -0.499 0.000 0.828 305 D CB 0.143 40.617 40.800 -0.544 0.000 1.049 305 D HN -0.024 nan 8.370 nan 0.000 0.490 306 F N 1.336 121.315 119.950 0.048 0.000 2.389 306 F HA 0.280 4.797 4.527 -0.016 0.000 0.337 306 F C 1.599 177.425 175.800 0.044 0.000 1.112 306 F CA -0.602 57.405 58.000 0.012 0.000 1.192 306 F CB 0.618 39.497 39.000 -0.201 0.000 1.185 306 F HN -0.431 nan 8.300 nan 0.000 0.552 307 R N 0.664 121.320 120.500 0.261 0.000 2.734 307 R HA 0.171 4.501 4.340 -0.016 0.000 0.266 307 R C 0.099 176.523 176.300 0.206 0.000 1.044 307 R CA -0.225 55.978 56.100 0.172 0.000 1.128 307 R CB 0.340 30.707 30.300 0.112 0.000 1.010 307 R HN 0.642 nan 8.270 nan 0.000 0.461 308 S N 2.946 118.702 115.700 0.094 0.000 2.568 308 S HA 0.066 4.526 4.470 -0.016 0.000 0.282 308 S C -2.129 172.431 174.600 -0.066 0.000 1.338 308 S CA -0.905 57.292 58.200 -0.004 0.000 1.045 308 S CB 0.457 63.650 63.200 -0.011 0.000 0.873 308 S HN 0.400 nan 8.310 nan 0.000 0.516 309 P HA -0.008 nan 4.420 nan 0.000 0.261 309 P C -0.357 176.916 177.300 -0.046 0.000 1.173 309 P CA 0.241 63.227 63.100 -0.190 0.000 0.760 309 P CB 0.302 31.859 31.700 -0.239 0.000 0.783 310 S N 3.125 118.826 115.700 0.001 0.000 2.549 310 S HA 0.263 4.723 4.470 -0.016 0.000 0.283 310 S C 1.289 175.889 174.600 0.000 0.000 1.320 310 S CA -0.070 58.131 58.200 0.002 0.000 1.058 310 S CB -0.007 63.197 63.200 0.007 0.000 0.882 310 S HN 0.460 nan 8.310 nan 0.000 0.498 311 A N 3.848 126.663 122.820 -0.007 0.000 2.259 311 A HA 0.145 4.456 4.320 -0.016 0.000 0.208 311 A C 1.351 178.937 177.584 0.003 0.000 1.201 311 A CA 0.257 52.292 52.037 -0.004 0.000 0.824 311 A CB -0.345 18.641 19.000 -0.022 0.000 0.838 311 A HN 0.853 nan 8.150 nan 0.000 0.485 312 D N 0.496 120.897 120.400 0.002 0.000 2.263 312 D HA -0.109 4.522 4.640 -0.016 0.000 0.208 312 D C 2.068 178.373 176.300 0.007 0.000 0.971 312 D CA 1.600 55.600 54.000 0.001 0.000 0.867 312 D CB -0.051 40.747 40.800 -0.003 0.000 0.929 312 D HN 0.584 nan 8.370 nan 0.000 0.492 313 S N -0.855 114.858 115.700 0.020 0.000 2.593 313 S HA 0.102 4.563 4.470 -0.016 0.000 0.217 313 S C 0.919 175.542 174.600 0.038 0.000 0.966 313 S CA -0.157 58.063 58.200 0.032 0.000 0.914 313 S CB 0.148 63.380 63.200 0.054 0.000 0.776 313 S HN 0.085 nan 8.310 nan 0.000 0.523 314 L N 0.839 122.082 121.223 0.032 0.000 2.331 314 L HA 0.703 5.034 4.340 -0.016 0.000 0.268 314 L C 0.010 176.898 176.870 0.030 0.000 1.015 314 L CA -0.723 54.140 54.840 0.038 0.000 0.807 314 L CB 1.742 43.823 42.059 0.036 0.000 1.293 314 L HN 0.134 nan 8.230 nan 0.000 0.451 315 S N 0.643 116.371 115.700 0.048 0.000 2.668 315 S HA 0.533 4.993 4.470 -0.016 0.000 0.277 315 S C -0.812 173.843 174.600 0.092 0.000 1.170 315 S CA -0.686 57.543 58.200 0.049 0.000 0.994 315 S CB 1.253 64.478 63.200 0.041 0.000 1.051 315 S HN 0.417 nan 8.310 nan 0.000 0.484 316 V N 4.237 124.196 119.914 0.075 0.000 2.997 316 V HA 0.607 4.717 4.120 -0.016 0.000 0.311 316 V C 1.305 177.456 176.094 0.096 0.000 1.066 316 V CA -0.396 61.974 62.300 0.115 0.000 1.039 316 V CB 0.693 32.557 31.823 0.069 0.000 1.081 316 V HN 0.902 nan 8.190 nan 0.000 0.467 317 I N 1.590 122.219 120.570 0.099 0.000 2.233 317 I HA 0.375 4.535 4.170 -0.016 0.000 0.243 317 I C 1.356 177.481 176.117 0.014 0.000 1.093 317 I CA 1.621 62.928 61.300 0.013 0.000 1.380 317 I CB -0.585 37.356 38.000 -0.098 0.000 1.067 317 I HN 1.186 nan 8.210 nan 0.000 0.413 318 G N 0.846 109.657 108.800 0.019 0.000 2.784 318 G HA2 -0.144 3.806 3.960 -0.016 0.000 0.686 318 G HA3 -0.144 3.806 3.960 -0.016 0.000 0.686 318 G C 0.041 174.936 174.900 -0.008 0.000 1.156 318 G CA -0.418 44.685 45.100 0.005 0.000 0.757 318 G HN 0.285 nan 8.290 nan 0.000 0.642 319 E N 0.263 120.457 120.200 -0.010 0.000 2.085 319 E HA -0.188 4.152 4.350 -0.016 0.000 0.194 319 E C 2.283 178.864 176.600 -0.032 0.000 0.994 319 E CA 1.742 58.129 56.400 -0.020 0.000 0.801 319 E CB -0.009 29.680 29.700 -0.018 0.000 0.743 319 E HN 0.734 nan 8.360 nan 0.000 0.453 320 D N 1.037 121.421 120.400 -0.026 0.000 2.117 320 D HA -0.207 4.423 4.640 -0.016 0.000 0.197 320 D C 1.992 178.273 176.300 -0.032 0.000 0.987 320 D CA 1.144 55.127 54.000 -0.029 0.000 0.829 320 D CB -0.588 40.199 40.800 -0.021 0.000 0.961 320 D HN 0.253 nan 8.370 nan 0.000 0.460 321 L N -0.114 121.095 121.223 -0.024 0.000 2.109 321 L HA 0.006 4.337 4.340 -0.016 0.000 0.207 321 L C 2.870 179.702 176.870 -0.064 0.000 1.086 321 L CA 0.464 55.289 54.840 -0.026 0.000 0.760 321 L CB -0.320 41.751 42.059 0.019 0.000 0.910 321 L HN -0.032 nan 8.230 nan 0.000 0.437 322 I N 0.132 120.663 120.570 -0.066 0.000 2.163 322 I HA -0.309 3.851 4.170 -0.016 0.000 0.243 322 I C 2.485 178.560 176.117 -0.069 0.000 1.085 322 I CA 1.552 62.804 61.300 -0.080 0.000 1.347 322 I CB -0.262 37.702 38.000 -0.060 0.000 1.044 322 I HN 0.295 nan 8.210 nan 0.000 0.408 323 E N 0.417 120.575 120.200 -0.070 0.000 2.077 323 E HA -0.255 4.085 4.350 -0.016 0.000 0.193 323 E C 2.112 178.668 176.600 -0.074 0.000 0.989 323 E CA 1.126 57.476 56.400 -0.083 0.000 0.800 323 E CB -0.165 29.476 29.700 -0.098 0.000 0.746 323 E HN 0.298 nan 8.360 nan 0.000 0.452 324 L N 0.732 121.913 121.223 -0.069 0.000 2.012 324 L HA -0.097 4.233 4.340 -0.016 0.000 0.210 324 L C 2.172 178.983 176.870 -0.097 0.000 1.073 324 L CA 2.364 57.161 54.840 -0.071 0.000 0.748 324 L CB -0.915 41.107 42.059 -0.062 0.000 0.891 324 L HN 0.097 nan 8.230 nan 0.000 0.431 325 G N -0.456 108.271 108.800 -0.122 0.000 2.421 325 G HA2 -0.228 3.722 3.960 -0.016 0.000 0.216 325 G HA3 -0.228 3.722 3.960 -0.016 0.000 0.216 325 G C 1.608 176.447 174.900 -0.103 0.000 1.171 325 G CA 1.066 46.061 45.100 -0.175 0.000 0.775 325 G HN 0.441 nan 8.290 nan 0.000 0.543 326 L N -0.129 121.089 121.223 -0.009 0.000 2.046 326 L HA -0.085 4.245 4.340 -0.016 0.000 0.208 326 L C 2.989 179.929 176.870 0.117 0.000 1.077 326 L CA 1.444 56.368 54.840 0.140 0.000 0.747 326 L CB -0.297 41.822 42.059 0.099 0.000 0.896 326 L HN 0.182 nan 8.230 nan 0.000 0.432 327 K N -0.302 120.106 120.400 0.012 0.000 2.025 327 K HA -0.128 4.182 4.320 -0.016 0.000 0.207 327 K C 2.204 178.798 176.600 -0.010 0.000 1.049 327 K CA 1.023 57.311 56.287 0.002 0.000 0.933 327 K CB 0.005 32.486 32.500 -0.031 0.000 0.714 327 K HN 0.084 nan 8.250 nan 0.000 0.438 328 K N 0.485 120.852 120.400 -0.055 0.000 2.097 328 K HA -0.074 4.236 4.320 -0.016 0.000 0.205 328 K C 2.081 178.625 176.600 -0.093 0.000 1.050 328 K CA 1.151 57.397 56.287 -0.068 0.000 0.938 328 K CB -0.128 32.316 32.500 -0.094 0.000 0.718 328 K HN 0.089 nan 8.250 nan 0.000 0.442 329 I N -0.530 119.931 120.570 -0.182 0.000 2.480 329 I HA -0.114 4.046 4.170 -0.016 0.000 0.251 329 I C 1.553 177.422 176.117 -0.414 0.000 1.124 329 I CA 1.035 62.131 61.300 -0.340 0.000 1.444 329 I CB -0.073 37.605 38.000 -0.537 0.000 1.098 329 I HN -0.065 nan 8.210 nan 0.000 0.428 330 F N -0.411 119.534 119.950 -0.008 0.000 2.731 330 F HA 0.233 4.750 4.527 -0.016 0.000 0.298 330 F C 0.964 176.754 175.800 -0.017 0.000 1.106 330 F CA -0.403 57.590 58.000 -0.012 0.000 1.329 330 F CB -0.675 38.314 39.000 -0.020 0.000 1.100 330 F HN -0.001 nan 8.300 nan 0.000 0.592 331 N N 1.070 119.840 118.700 0.118 0.000 2.686 331 N HA -0.156 4.574 4.740 -0.016 0.000 0.261 331 N C -2.632 172.925 175.510 0.078 0.000 1.001 331 N CA 0.085 53.178 53.050 0.073 0.000 0.764 331 N CB -0.557 37.959 38.487 0.048 0.000 0.898 331 N HN 0.113 nan 8.380 nan 0.000 0.544 332 P HA 0.178 nan 4.420 nan 0.000 0.275 332 P C 0.138 177.474 177.300 0.060 0.000 1.266 332 P CA -0.220 62.912 63.100 0.054 0.000 0.793 332 P CB 0.709 32.433 31.700 0.039 0.000 1.074 333 D N -1.247 119.208 120.400 0.091 0.000 2.234 333 D HA 0.054 4.684 4.640 -0.016 0.000 0.205 333 D C 0.247 176.605 176.300 0.098 0.000 0.962 333 D CA 1.398 55.481 54.000 0.139 0.000 0.855 333 D CB -0.057 40.897 40.800 0.256 0.000 0.951 333 D HN 0.312 nan 8.370 nan 0.000 0.500 334 F N -0.378 119.466 119.950 -0.177 0.000 2.641 334 F HA 0.540 5.060 4.527 -0.012 0.000 0.308 334 F C -1.887 173.807 175.800 -0.177 0.000 1.105 334 F CA -0.958 56.824 58.000 -0.363 0.000 0.964 334 F CB 1.483 39.839 39.000 -1.074 0.000 1.294 334 F HN -0.181 nan 8.300 nan 0.000 0.442 335 A N 3.194 125.407 122.820 -1.012 0.000 2.549 335 A HA 1.010 5.321 4.320 -0.016 0.000 0.297 335 A C -1.843 175.137 177.584 -1.006 0.000 1.061 335 A CA -0.119 51.438 52.037 -0.801 0.000 0.690 335 A CB 1.433 20.234 19.000 -0.332 0.000 1.287 335 A HN 1.919 nan 8.150 nan 0.000 0.402 336 A N 0.417 122.875 122.820 -0.602 0.000 2.609 336 A HA 0.987 5.297 4.320 -0.016 0.000 0.291 336 A C -0.381 177.115 177.584 -0.148 0.000 1.096 336 A CA 0.140 51.966 52.037 -0.351 0.000 0.684 336 A CB 1.252 20.115 19.000 -0.229 0.000 1.282 336 A HN 2.541 nan 8.150 nan 0.000 0.412 337 S N -0.469 115.183 115.700 -0.080 0.000 2.588 337 S HA 0.810 5.271 4.470 -0.016 0.000 0.269 337 S C -1.289 173.304 174.600 -0.013 0.000 1.157 337 S CA -0.475 57.703 58.200 -0.036 0.000 0.824 337 S CB 1.275 64.449 63.200 -0.043 0.000 1.126 337 S HN 2.045 nan 8.310 nan 0.000 0.464 338 I N 0.667 121.238 120.570 0.002 0.000 2.656 338 I HA 0.613 4.773 4.170 -0.016 0.000 0.292 338 I C -1.181 174.944 176.117 0.013 0.000 1.144 338 I CA 0.060 61.364 61.300 0.006 0.000 1.038 338 I CB 2.422 40.427 38.000 0.008 0.000 1.244 338 I HN 0.829 nan 8.210 nan 0.000 0.420 339 T N 6.804 121.363 114.554 0.008 0.000 2.801 339 T HA 0.476 4.817 4.350 -0.016 0.000 0.306 339 T C 0.023 174.721 174.700 -0.003 0.000 1.020 339 T CA -0.635 61.471 62.100 0.010 0.000 0.948 339 T CB 0.320 69.194 68.868 0.010 0.000 0.962 339 T HN 0.370 nan 8.240 nan 0.000 0.465 340 R N 2.380 122.875 120.500 -0.009 0.000 2.679 340 R HA 0.309 4.640 4.340 -0.016 0.000 0.269 340 R C 0.406 176.678 176.300 -0.046 0.000 1.076 340 R CA -0.758 55.326 56.100 -0.026 0.000 1.160 340 R CB 0.476 30.759 30.300 -0.030 0.000 1.054 340 R HN 0.359 nan 8.270 nan 0.000 0.507 341 K N 1.836 122.202 120.400 -0.057 0.000 2.380 341 K HA 0.172 4.482 4.320 -0.016 0.000 0.267 341 K C -2.090 174.434 176.600 -0.125 0.000 0.990 341 K CA -1.944 54.298 56.287 -0.073 0.000 0.946 341 K CB -0.440 32.022 32.500 -0.064 0.000 0.937 341 K HN 0.341 nan 8.250 nan 0.000 0.491 342 P HA 0.133 nan 4.420 nan 0.000 0.271 342 P C -0.102 177.023 177.300 -0.291 0.000 1.216 342 P CA -0.003 62.976 63.100 -0.201 0.000 0.776 342 P CB 0.685 32.309 31.700 -0.126 0.000 0.881 343 K N 1.137 121.205 120.400 -0.553 0.000 2.296 343 K HA 0.920 5.230 4.320 -0.016 0.000 0.243 343 K C -0.555 175.776 176.600 -0.450 0.000 1.082 343 K CA -0.903 55.016 56.287 -0.614 0.000 0.929 343 K CB 1.317 33.181 32.500 -1.059 0.000 1.353 343 K HN 0.484 nan 8.250 nan 0.000 0.536 344 A N 0.198 122.910 122.820 -0.179 0.000 2.589 344 A HA 0.649 4.960 4.320 -0.016 0.000 0.296 344 A C -2.012 175.869 177.584 0.496 0.000 1.062 344 A CA -0.784 51.365 52.037 0.187 0.000 0.686 344 A CB 1.141 20.172 19.000 0.053 0.000 1.282 344 A HN 0.729 nan 8.150 nan 0.000 0.404 345 Y N -0.440 120.042 120.300 0.303 0.000 2.519 345 Y HA 0.588 5.129 4.550 -0.016 0.000 0.336 345 Y C 0.096 176.094 175.900 0.163 0.000 1.089 345 Y CA -0.832 57.390 58.100 0.203 0.000 1.025 345 Y CB 1.329 39.890 38.460 0.167 0.000 1.318 345 Y HN 0.865 nan 8.280 nan 0.000 0.452 346 Q N 3.276 123.019 119.800 -0.095 0.000 2.457 346 Q HA -0.220 4.110 4.340 -0.016 0.000 0.283 346 Q C 1.103 177.090 176.000 -0.022 0.000 1.234 346 Q CA 1.522 57.235 55.803 -0.150 0.000 0.877 346 Q CB -1.667 26.848 28.738 -0.371 0.000 1.250 346 Q HN 1.805 nan 8.270 nan 0.000 0.481 347 G N -1.020 107.798 108.800 0.031 0.000 2.159 347 G HA2 -0.301 3.649 3.960 -0.016 0.000 0.256 347 G HA3 -0.301 3.649 3.960 -0.016 0.000 0.256 347 G C -0.223 174.504 174.900 -0.288 0.000 0.977 347 G CA 0.372 45.443 45.100 -0.048 0.000 0.652 347 G HN 0.592 nan 8.290 nan 0.000 0.531 348 H N 0.259 119.287 119.070 -0.069 0.000 2.637 348 H HA 0.399 4.945 4.556 -0.016 0.000 0.363 348 H C -2.528 172.874 175.328 0.122 0.000 1.131 348 H CA -1.373 54.677 56.048 0.003 0.000 1.183 348 H CB 2.721 32.456 29.762 -0.044 0.000 1.637 348 H HN 0.140 nan 8.280 nan 0.000 0.531 349 P HA 0.157 nan 4.420 nan 0.000 0.277 349 P C -0.825 176.658 177.300 0.305 0.000 1.240 349 P CA -0.176 63.022 63.100 0.164 0.000 0.798 349 P CB 0.703 32.444 31.700 0.069 0.000 0.979 350 F N 0.274 120.271 119.950 0.078 0.000 2.613 350 F HA 0.773 5.290 4.527 -0.017 0.000 0.310 350 F C -1.565 174.222 175.800 -0.022 0.000 1.085 350 F CA -1.356 56.658 58.000 0.023 0.000 0.945 350 F CB 1.266 40.267 39.000 0.002 0.000 1.298 350 F HN 0.064 nan 8.300 nan 0.000 0.455 351 I N 3.026 123.644 120.570 0.080 0.000 2.582 351 I HA 0.549 4.710 4.170 -0.016 0.000 0.292 351 I C -1.180 174.958 176.117 0.036 0.000 1.066 351 I CA -1.291 59.993 61.300 -0.026 0.000 1.053 351 I CB 2.309 40.280 38.000 -0.047 0.000 1.241 351 I HN 0.530 nan 8.210 nan 0.000 0.421 352 V N 5.221 125.160 119.914 0.041 0.000 2.483 352 V HA 0.434 4.544 4.120 -0.016 0.000 0.295 352 V C -0.255 175.855 176.094 0.027 0.000 1.035 352 V CA -0.551 61.774 62.300 0.041 0.000 0.896 352 V CB 1.785 33.660 31.823 0.086 0.000 0.986 352 V HN 0.714 nan 8.190 nan 0.000 0.447 353 E N 2.725 122.957 120.200 0.053 0.000 2.277 353 E HA 0.871 5.211 4.350 -0.016 0.000 0.266 353 E C -0.713 175.944 176.600 0.094 0.000 0.901 353 E CA -0.882 55.565 56.400 0.078 0.000 0.782 353 E CB 2.624 32.395 29.700 0.118 0.000 1.228 353 E HN 0.786 nan 8.360 nan 0.000 0.424 354 A N 0.877 123.738 122.820 0.068 0.000 2.539 354 A HA 0.878 5.188 4.320 -0.016 0.000 0.296 354 A C -0.803 176.809 177.584 0.047 0.000 1.073 354 A CA -0.319 51.760 52.037 0.070 0.000 0.700 354 A CB 2.160 21.193 19.000 0.054 0.000 1.296 354 A HN 0.622 nan 8.150 nan 0.000 0.405 355 G N -0.704 108.127 108.800 0.052 0.000 2.718 355 G HA2 0.757 4.707 3.960 -0.016 0.000 0.295 355 G HA3 0.757 4.707 3.960 -0.016 0.000 0.295 355 G C -1.069 173.843 174.900 0.020 0.000 1.421 355 G CA 0.096 45.207 45.100 0.019 0.000 0.902 355 G HN 2.005 nan 8.290 nan 0.000 0.501 356 V N -1.850 118.057 119.914 -0.012 0.000 2.789 356 V HA 0.975 5.085 4.120 -0.016 0.000 0.311 356 V C -0.109 175.952 176.094 -0.055 0.000 1.073 356 V CA -0.874 61.419 62.300 -0.011 0.000 0.921 356 V CB 1.378 33.235 31.823 0.056 0.000 1.009 356 V HN 1.846 nan 8.190 nan 0.000 0.426 357 A N 3.769 126.558 122.820 -0.051 0.000 2.371 357 A HA 0.927 5.238 4.320 -0.016 0.000 0.311 357 A C -1.441 176.174 177.584 0.052 0.000 1.068 357 A CA -0.491 51.523 52.037 -0.038 0.000 0.744 357 A CB 1.574 20.529 19.000 -0.075 0.000 1.239 357 A HN 1.402 nan 8.150 nan 0.000 0.435 358 F N 2.005 121.937 119.950 -0.029 0.000 2.556 358 F HA 0.615 5.134 4.527 -0.012 0.000 0.314 358 F C 0.689 176.514 175.800 0.040 0.000 1.106 358 F CA 0.957 58.967 58.000 0.016 0.000 0.911 358 F CB 1.807 40.864 39.000 0.095 0.000 1.190 358 F HN 1.609 nan 8.300 nan 0.000 0.448 359 G N 2.928 111.318 108.800 -0.683 0.000 2.553 359 G HA2 0.292 4.242 3.960 -0.016 0.000 0.242 359 G HA3 0.292 4.242 3.960 -0.016 0.000 0.242 359 G C 0.668 175.487 174.900 -0.135 0.000 1.277 359 G CA 0.059 44.921 45.100 -0.396 0.000 0.910 359 G HN 2.302 nan 8.290 nan 0.000 0.576 360 G N -1.663 107.117 108.800 -0.033 0.000 2.591 360 G HA2 -0.095 3.855 3.960 -0.016 0.000 0.298 360 G HA3 -0.095 3.855 3.960 -0.016 0.000 0.298 360 G C 1.520 176.416 174.900 -0.007 0.000 1.195 360 G CA 1.847 46.952 45.100 0.008 0.000 0.989 360 G HN 2.167 nan 8.290 nan 0.000 0.551 361 S N 0.516 116.227 115.700 0.018 0.000 2.527 361 S HA 0.242 4.702 4.470 -0.016 0.000 0.222 361 S C 1.364 175.978 174.600 0.024 0.000 0.985 361 S CA 0.508 58.723 58.200 0.026 0.000 0.921 361 S CB -0.153 63.076 63.200 0.048 0.000 0.772 361 S HN 0.495 nan 8.310 nan 0.000 0.529 362 I N 3.335 123.904 120.570 -0.001 0.000 2.752 362 I HA 0.029 4.190 4.170 -0.016 0.000 0.289 362 I C -2.324 173.747 176.117 -0.076 0.000 1.197 362 I CA -1.642 59.631 61.300 -0.045 0.000 1.432 362 I CB 0.086 37.992 38.000 -0.156 0.000 1.359 362 I HN -0.043 nan 8.210 nan 0.000 0.571 363 P HA 0.041 nan 4.420 nan 0.000 0.268 363 P C -0.590 176.641 177.300 -0.114 0.000 1.205 363 P CA -0.274 62.785 63.100 -0.068 0.000 0.771 363 P CB 0.428 32.101 31.700 -0.046 0.000 0.858 364 V N 3.188 123.038 119.914 -0.106 0.000 2.485 364 V HA 0.425 4.535 4.120 -0.016 0.000 0.287 364 V C 1.137 177.138 176.094 -0.155 0.000 1.022 364 V CA 0.996 63.216 62.300 -0.133 0.000 1.067 364 V CB -0.033 31.733 31.823 -0.095 0.000 0.967 364 V HN 0.837 nan 8.190 nan 0.000 0.479 365 G N 3.490 112.144 108.800 -0.243 0.000 2.949 365 G HA2 0.597 4.547 3.960 -0.016 0.000 0.285 365 G HA3 0.597 4.547 3.960 -0.016 0.000 0.285 365 G C 0.154 174.811 174.900 -0.403 0.000 1.395 365 G CA -0.079 44.866 45.100 -0.258 0.000 0.901 365 G HN 0.673 nan 8.290 nan 0.000 0.519 366 E N -1.295 118.710 120.200 -0.325 0.000 2.481 366 E HA 0.182 4.522 4.350 -0.016 0.000 0.198 366 E C 0.230 176.611 176.600 -0.364 0.000 1.027 366 E CA 0.096 56.293 56.400 -0.340 0.000 0.900 366 E CB 0.255 29.873 29.700 -0.136 0.000 0.993 366 E HN 0.635 nan 8.360 nan 0.000 0.482 367 E N 0.977 120.969 120.200 -0.346 0.000 2.393 367 E HA 0.479 4.820 4.350 -0.016 0.000 0.273 367 E C -2.873 173.601 176.600 -0.209 0.000 0.918 367 E CA -2.817 53.466 56.400 -0.195 0.000 0.773 367 E CB 1.227 30.889 29.700 -0.064 0.000 1.275 367 E HN -0.219 nan 8.360 nan 0.000 0.451 368 P HA 0.206 nan 4.420 nan 0.000 0.272 368 P C -0.502 176.729 177.300 -0.114 0.000 1.223 368 P CA -0.232 62.806 63.100 -0.102 0.000 0.784 368 P CB 0.480 32.085 31.700 -0.158 0.000 0.923 369 I N 1.321 121.821 120.570 -0.117 0.000 2.396 369 I HA 0.093 4.253 4.170 -0.016 0.000 0.289 369 I C -0.108 175.983 176.117 -0.043 0.000 1.056 369 I CA -0.284 60.977 61.300 -0.065 0.000 1.365 369 I CB 0.577 38.504 38.000 -0.121 0.000 1.407 369 I HN -0.033 nan 8.210 nan 0.000 0.509 370 V N 8.074 128.020 119.914 0.053 0.000 2.370 370 V HA 0.382 4.492 4.120 -0.016 0.000 0.283 370 V C 0.040 176.201 176.094 0.112 0.000 1.023 370 V CA -0.595 61.753 62.300 0.080 0.000 0.857 370 V CB 1.322 33.208 31.823 0.105 0.000 0.985 370 V HN 0.448 nan 8.190 nan 0.000 0.443 371 L N 6.039 127.309 121.223 0.079 0.000 2.296 371 L HA 0.658 4.988 4.340 -0.016 0.000 0.286 371 L C 0.073 176.928 176.870 -0.024 0.000 1.023 371 L CA -0.572 54.279 54.840 0.018 0.000 0.812 371 L CB 1.371 43.501 42.059 0.117 0.000 1.223 371 L HN 0.530 nan 8.230 nan 0.000 0.421 372 R N 2.788 123.177 120.500 -0.186 0.000 2.445 372 R HA 0.657 4.987 4.340 -0.016 0.000 0.308 372 R C -1.585 174.506 176.300 -0.349 0.000 0.961 372 R CA -0.708 55.334 56.100 -0.098 0.000 0.862 372 R CB 1.883 32.185 30.300 0.004 0.000 1.144 372 R HN 0.385 nan 8.270 nan 0.000 0.447 373 Y N 0.094 120.480 120.300 0.144 0.000 2.512 373 Y HA 0.650 5.190 4.550 -0.017 0.000 0.348 373 Y C -0.328 175.737 175.900 0.274 0.000 0.990 373 Y CA -1.019 57.184 58.100 0.173 0.000 1.033 373 Y CB 2.550 41.063 38.460 0.088 0.000 1.259 373 Y HN 0.636 nan 8.280 nan 0.000 0.461 374 A N 2.214 125.274 122.820 0.401 0.000 2.375 374 A HA 0.556 4.867 4.320 -0.016 0.000 0.295 374 A C -0.600 177.173 177.584 0.315 0.000 1.066 374 A CA -0.993 51.219 52.037 0.291 0.000 0.722 374 A CB 0.343 19.455 19.000 0.187 0.000 1.206 374 A HN 0.878 nan 8.150 nan 0.000 0.435 375 N N 1.844 120.737 118.700 0.321 0.000 2.707 375 N HA -0.203 4.527 4.740 -0.016 0.000 0.253 375 N C 0.194 175.885 175.510 0.302 0.000 0.998 375 N CA 1.668 54.906 53.050 0.315 0.000 0.751 375 N CB -1.083 37.506 38.487 0.170 0.000 0.920 375 N HN 0.927 nan 8.380 nan 0.000 0.539 376 K N -3.030 117.569 120.400 0.332 0.000 3.512 376 K HA -0.223 4.087 4.320 -0.016 0.000 0.309 376 K C 0.440 177.107 176.600 0.111 0.000 1.350 376 K CA 1.469 57.767 56.287 0.019 0.000 0.960 376 K CB -1.633 30.877 32.500 0.016 0.000 1.290 376 K HN 0.724 nan 8.250 nan 0.000 0.454 377 I N -1.649 119.057 120.570 0.226 0.000 2.493 377 I HA 0.543 4.703 4.170 -0.016 0.000 0.298 377 I C -2.596 173.693 176.117 0.286 0.000 0.998 377 I CA -2.660 58.781 61.300 0.235 0.000 1.137 377 I CB 1.796 39.924 38.000 0.212 0.000 1.310 377 I HN -0.273 nan 8.210 nan 0.000 0.445 378 P HA 0.270 nan 4.420 nan 0.000 0.275 378 P C -0.984 176.336 177.300 0.034 0.000 1.227 378 P CA -0.144 62.893 63.100 -0.106 0.000 0.781 378 P CB 1.121 32.730 31.700 -0.153 0.000 0.906 379 L N 4.102 125.295 121.223 -0.050 0.000 2.275 379 L HA 0.297 4.628 4.340 -0.016 0.000 0.288 379 L C 1.414 178.288 176.870 0.007 0.000 1.046 379 L CA -0.627 54.244 54.840 0.050 0.000 0.805 379 L CB 0.978 43.084 42.059 0.078 0.000 1.193 379 L HN 0.305 nan 8.230 nan 0.000 0.426 380 I N 1.287 121.886 120.570 0.048 0.000 3.443 380 I HA 0.083 4.244 4.170 -0.016 0.000 0.277 380 I C 0.536 176.474 176.117 -0.298 0.000 1.169 380 I CA 0.470 61.701 61.300 -0.115 0.000 1.419 380 I CB -0.079 37.873 38.000 -0.081 0.000 1.331 380 I HN 0.373 nan 8.210 nan 0.000 0.458 381 Y N 1.885 122.153 120.300 -0.053 0.000 2.392 381 Y HA 0.228 4.768 4.550 -0.016 0.000 0.323 381 Y C 0.783 176.632 175.900 -0.084 0.000 1.291 381 Y CA -0.576 57.462 58.100 -0.104 0.000 1.345 381 Y CB 0.421 38.800 38.460 -0.135 0.000 1.320 381 Y HN 0.163 nan 8.280 nan 0.000 0.518 382 D N -0.351 120.087 120.400 0.063 0.000 2.981 382 D HA -0.228 4.402 4.640 -0.016 0.000 0.223 382 D C 1.053 177.295 176.300 -0.097 0.000 1.151 382 D CA 1.054 55.046 54.000 -0.014 0.000 0.827 382 D CB -1.044 39.778 40.800 0.037 0.000 1.101 382 D HN 0.930 nan 8.370 nan 0.000 0.426 383 E N 0.994 121.078 120.200 -0.192 0.000 2.204 383 E HA -0.173 4.168 4.350 -0.016 0.000 0.195 383 E C 1.597 177.892 176.600 -0.509 0.000 0.990 383 E CA 0.870 57.109 56.400 -0.268 0.000 0.821 383 E CB -0.087 29.428 29.700 -0.309 0.000 0.750 383 E HN 0.191 nan 8.360 nan 0.000 0.477 384 K N 0.387 120.391 120.400 -0.659 0.000 2.365 384 K HA 0.073 4.384 4.320 -0.016 0.000 0.199 384 K C 1.612 178.042 176.600 -0.283 0.000 1.045 384 K CA 0.937 56.748 56.287 -0.794 0.000 0.962 384 K CB 0.234 32.381 32.500 -0.589 0.000 0.759 384 K HN -0.003 nan 8.250 nan 0.000 0.469 385 S N 0.540 116.151 115.700 -0.148 0.000 2.575 385 S HA 0.003 4.464 4.470 -0.016 0.000 0.215 385 S C 0.140 174.759 174.600 0.032 0.000 0.966 385 S CA -0.102 58.082 58.200 -0.028 0.000 0.911 385 S CB 0.081 63.270 63.200 -0.018 0.000 0.780 385 S HN 0.271 nan 8.310 nan 0.000 0.514 386 D N 1.222 121.655 120.400 0.055 0.000 2.302 386 D HA 0.084 4.714 4.640 -0.016 0.000 0.248 386 D C 1.258 177.637 176.300 0.131 0.000 1.094 386 D CA -0.033 54.025 54.000 0.096 0.000 0.897 386 D CB 1.715 42.587 40.800 0.120 0.000 1.200 386 D HN -0.041 nan 8.370 nan 0.000 0.429 387 V N 5.152 125.109 119.914 0.071 0.000 2.380 387 V HA -0.249 3.861 4.120 -0.016 0.000 0.251 387 V C 2.194 178.336 176.094 0.080 0.000 1.063 387 V CA 1.636 63.968 62.300 0.054 0.000 1.055 387 V CB -0.334 31.482 31.823 -0.012 0.000 0.657 387 V HN 0.588 nan 8.190 nan 0.000 0.455 388 I N -0.950 119.678 120.570 0.098 0.000 2.226 388 I HA -0.259 3.901 4.170 -0.016 0.000 0.245 388 I C 2.353 178.560 176.117 0.149 0.000 1.100 388 I CA 2.152 63.515 61.300 0.105 0.000 1.374 388 I CB -0.523 37.545 38.000 0.114 0.000 1.057 388 I HN 0.554 nan 8.210 nan 0.000 0.413 389 W N 2.853 124.171 121.300 0.030 0.000 2.358 389 W HA -0.248 4.404 4.660 -0.014 0.000 0.303 389 W C 2.519 179.066 176.519 0.046 0.000 1.208 389 W CA 1.813 59.183 57.345 0.041 0.000 1.274 389 W CB -0.185 29.294 29.460 0.032 0.000 1.138 389 W HN 0.136 nan 8.180 nan 0.000 0.515 390 K N 0.443 120.990 120.400 0.245 0.000 2.032 390 K HA -0.202 4.109 4.320 -0.016 0.000 0.209 390 K C 1.833 178.448 176.600 0.024 0.000 1.048 390 K CA 2.117 58.483 56.287 0.132 0.000 0.927 390 K CB -0.530 32.042 32.500 0.119 0.000 0.712 390 K HN 0.017 nan 8.250 nan 0.000 0.441 391 V N 1.076 121.000 119.914 0.016 0.000 2.295 391 V HA -0.228 3.882 4.120 -0.016 0.000 0.246 391 V C 2.443 178.506 176.094 -0.052 0.000 1.049 391 V CA 1.591 63.879 62.300 -0.020 0.000 1.024 391 V CB -0.189 31.625 31.823 -0.014 0.000 0.648 391 V HN 0.183 nan 8.190 nan 0.000 0.447 392 V N -0.144 119.738 119.914 -0.053 0.000 2.343 392 V HA -0.291 3.820 4.120 -0.016 0.000 0.247 392 V C 2.431 178.505 176.094 -0.034 0.000 1.051 392 V CA 2.324 64.610 62.300 -0.024 0.000 1.036 392 V CB -0.591 31.200 31.823 -0.053 0.000 0.654 392 V HN 0.650 nan 8.190 nan 0.000 0.451 393 E N -0.018 120.082 120.200 -0.167 0.000 2.153 393 E HA -0.240 4.101 4.350 -0.016 0.000 0.194 393 E C 2.143 178.728 176.600 -0.024 0.000 0.988 393 E CA 1.356 57.688 56.400 -0.112 0.000 0.811 393 E CB -0.018 29.590 29.700 -0.152 0.000 0.746 393 E HN 0.686 nan 8.360 nan 0.000 0.466 394 E N -0.090 120.085 120.200 -0.042 0.000 2.285 394 E HA -0.058 4.283 4.350 -0.016 0.000 0.194 394 E C 0.125 176.671 176.600 -0.091 0.000 0.997 394 E CA -0.251 56.124 56.400 -0.042 0.000 0.845 394 E CB 0.169 29.849 29.700 -0.032 0.000 0.782 394 E HN 0.144 nan 8.360 nan 0.000 0.491 395 L N 2.115 123.232 121.223 -0.176 0.000 2.453 395 L HA -0.014 4.316 4.340 -0.016 0.000 0.272 395 L C -0.078 176.581 176.870 -0.351 0.000 1.182 395 L CA 0.428 55.059 54.840 -0.347 0.000 0.858 395 L CB 0.632 42.279 42.059 -0.688 0.000 1.120 395 L HN -0.178 nan 8.230 nan 0.000 0.474 396 D N 3.569 123.827 120.400 -0.236 0.000 2.411 396 D HA 0.037 4.668 4.640 -0.016 0.000 0.225 396 D C 0.284 176.528 176.300 -0.094 0.000 1.156 396 D CA -0.135 53.796 54.000 -0.116 0.000 0.874 396 D CB 0.340 41.099 40.800 -0.070 0.000 1.034 396 D HN 0.497 nan 8.370 nan 0.000 0.502 397 W N 3.143 124.473 121.300 0.050 0.000 2.595 397 W HA 0.033 4.682 4.660 -0.018 0.000 0.257 397 W C 2.106 178.627 176.519 0.003 0.000 1.267 397 W CA -0.072 57.298 57.345 0.042 0.000 1.300 397 W CB 0.229 29.609 29.460 -0.132 0.000 1.120 397 W HN 0.356 nan 8.180 nan 0.000 0.618 398 K N 0.322 120.803 120.400 0.135 0.000 2.148 398 K HA -0.094 4.217 4.320 -0.016 0.000 0.204 398 K C 1.941 178.514 176.600 -0.045 0.000 1.050 398 K CA 0.911 57.224 56.287 0.043 0.000 0.942 398 K CB -0.242 32.271 32.500 0.023 0.000 0.724 398 K HN 0.118 nan 8.250 nan 0.000 0.446 399 R N -0.175 120.243 120.500 -0.137 0.000 2.200 399 R HA -0.136 4.194 4.340 -0.016 0.000 0.234 399 R C 0.685 176.678 176.300 -0.513 0.000 1.127 399 R CA 1.217 57.091 56.100 -0.376 0.000 0.989 399 R CB -0.001 29.945 30.300 -0.590 0.000 0.869 399 R HN 0.294 nan 8.270 nan 0.000 0.459 400 Y N -1.202 119.079 120.300 -0.032 0.000 2.681 400 Y HA 0.278 4.819 4.550 -0.014 0.000 0.267 400 Y C 1.256 177.147 175.900 -0.016 0.000 1.166 400 Y CA 0.195 58.289 58.100 -0.009 0.000 1.209 400 Y CB 1.116 39.598 38.460 0.037 0.000 1.161 400 Y HN 0.185 nan 8.280 nan 0.000 0.534 401 G N 0.398 109.220 108.800 0.037 0.000 2.176 401 G HA2 -0.278 3.673 3.960 -0.016 0.000 0.232 401 G HA3 -0.278 3.673 3.960 -0.016 0.000 0.232 401 G C 0.107 174.984 174.900 -0.039 0.000 0.986 401 G CA -0.277 44.807 45.100 -0.027 0.000 0.643 401 G HN 0.288 nan 8.290 nan 0.000 0.522 402 I N 1.106 121.676 120.570 -0.000 0.000 2.452 402 I HA 0.277 4.437 4.170 -0.016 0.000 0.287 402 I C 1.311 177.438 176.117 0.018 0.000 1.079 402 I CA 0.110 61.392 61.300 -0.030 0.000 1.387 402 I CB 1.099 39.013 38.000 -0.144 0.000 1.404 402 I HN 0.225 nan 8.210 nan 0.000 0.522 403 E N 2.785 123.012 120.200 0.045 0.000 2.256 403 E HA 0.043 4.384 4.350 -0.016 0.000 0.198 403 E C 0.362 177.013 176.600 0.086 0.000 0.908 403 E CA 0.080 56.511 56.400 0.053 0.000 0.915 403 E CB 0.498 30.219 29.700 0.035 0.000 0.890 403 E HN 0.697 nan 8.360 nan 0.000 0.484 404 S N 1.305 117.080 115.700 0.125 0.000 2.614 404 S HA 0.096 4.556 4.470 -0.016 0.000 0.265 404 S C 0.439 175.160 174.600 0.202 0.000 1.303 404 S CA -0.583 57.702 58.200 0.142 0.000 1.000 404 S CB 0.817 64.102 63.200 0.140 0.000 0.935 404 S HN 0.053 nan 8.310 nan 0.000 0.551 405 D N 0.465 120.957 120.400 0.153 0.000 2.347 405 D HA 0.005 4.636 4.640 -0.016 0.000 0.213 405 D C 0.055 176.425 176.300 0.116 0.000 0.985 405 D CA 0.831 54.927 54.000 0.160 0.000 0.879 405 D CB 0.222 41.076 40.800 0.090 0.000 0.919 405 D HN 0.514 nan 8.370 nan 0.000 0.526 406 Q N 0.652 120.506 119.800 0.090 0.000 2.331 406 Q HA 0.411 4.741 4.340 -0.016 0.000 0.267 406 Q C -0.797 175.225 176.000 0.036 0.000 1.006 406 Q CA -0.716 55.056 55.803 -0.051 0.000 0.818 406 Q CB 2.057 30.766 28.738 -0.048 0.000 1.276 406 Q HN 0.145 nan 8.270 nan 0.000 0.450 407 Y N -0.965 119.307 120.300 -0.045 0.000 2.655 407 Y HA 0.592 5.133 4.550 -0.014 0.000 0.336 407 Y C -0.831 174.954 175.900 -0.191 0.000 1.154 407 Y CA -1.223 56.829 58.100 -0.080 0.000 1.055 407 Y CB 1.252 39.724 38.460 0.019 0.000 1.295 407 Y HN 0.417 nan 8.280 nan 0.000 0.465 414 H N 4.493 123.658 119.070 0.160 0.000 2.547 414 H HA 0.745 5.291 4.556 -0.016 0.000 0.342 414 H C -1.716 173.676 175.328 0.107 0.000 1.048 414 H CA -0.826 55.319 56.048 0.162 0.000 1.204 414 H CB 2.026 31.841 29.762 0.088 0.000 1.493 414 H HN 0.562 nan 8.280 nan 0.000 0.511 415 L N 7.148 128.317 121.223 -0.091 0.000 2.313 415 L HA 0.362 4.692 4.340 -0.016 0.000 0.283 415 L C -0.876 175.781 176.870 -0.354 0.000 1.013 415 L CA -0.538 54.184 54.840 -0.197 0.000 0.816 415 L CB 0.323 42.318 42.059 -0.107 0.000 1.236 415 L HN 0.737 nan 8.230 nan 0.000 0.419 416 C N 2.156 121.253 119.300 -0.337 0.000 2.507 416 C HA 0.994 5.445 4.460 -0.016 0.000 0.319 416 C C -0.039 174.961 174.990 0.017 0.000 1.208 416 C CA -0.668 58.252 59.018 -0.163 0.000 1.619 416 C CB 0.806 28.448 27.740 -0.165 0.000 2.230 416 C HN 1.004 nan 8.230 nan 0.000 0.492 417 S N 0.095 115.827 115.700 0.053 0.000 2.597 417 S HA 0.525 4.985 4.470 -0.016 0.000 0.274 417 S C 0.459 175.108 174.600 0.081 0.000 1.132 417 S CA 0.288 58.560 58.200 0.120 0.000 0.835 417 S CB 1.165 64.456 63.200 0.152 0.000 1.092 417 S HN 1.324 nan 8.310 nan 0.000 0.457 418 T N 0.195 114.818 114.554 0.114 0.000 3.148 418 T HA 0.291 4.631 4.350 -0.016 0.000 0.253 418 T C 0.440 175.023 174.700 -0.194 0.000 1.134 418 T CA 0.365 62.496 62.100 0.052 0.000 1.051 418 T CB -0.309 68.681 68.868 0.205 0.000 0.959 418 T HN 0.409 nan 8.240 nan 0.000 0.525 419 K N 1.696 121.975 120.400 -0.201 0.000 2.803 419 K HA 0.304 4.614 4.320 -0.016 0.000 0.229 419 K C -1.099 175.461 176.600 -0.066 0.000 1.084 419 K CA -0.639 55.474 56.287 -0.290 0.000 1.063 419 K CB 0.678 32.780 32.500 -0.664 0.000 1.254 419 K HN 0.130 nan 8.250 nan 0.000 0.551 420 I N 5.140 125.655 120.570 -0.091 0.000 2.471 420 I HA 0.167 4.327 4.170 -0.016 0.000 0.286 420 I C -1.896 174.064 176.117 -0.262 0.000 1.079 420 I CA -1.946 59.231 61.300 -0.205 0.000 1.398 420 I CB 0.543 38.369 38.000 -0.289 0.000 1.403 420 I HN 0.379 nan 8.210 nan 0.000 0.530 421 P HA 0.348 nan 4.420 nan 0.000 0.295 421 P C -1.310 175.809 177.300 -0.300 0.000 1.354 421 P CA -0.274 62.714 63.100 -0.187 0.000 0.814 421 P CB 0.323 31.960 31.700 -0.104 0.000 0.935 422 Y N 1.345 121.631 120.300 -0.024 0.000 2.352 422 Y HA 0.282 4.822 4.550 -0.016 0.000 0.326 422 Y C 2.003 177.901 175.900 -0.004 0.000 1.166 422 Y CA -0.307 57.781 58.100 -0.020 0.000 1.182 422 Y CB 1.598 40.040 38.460 -0.029 0.000 1.216 422 Y HN 0.240 nan 8.280 nan 0.000 0.474 423 K N 0.692 121.191 120.400 0.165 0.000 2.025 423 K HA 0.045 4.355 4.320 -0.016 0.000 0.207 423 K C -0.352 176.305 176.600 0.096 0.000 1.049 423 K CA 1.210 57.556 56.287 0.097 0.000 0.933 423 K CB 0.048 32.593 32.500 0.076 0.000 0.714 423 K HN 0.544 nan 8.250 nan 0.000 0.438 424 S N -0.522 115.244 115.700 0.110 0.000 2.543 424 S HA 0.429 4.889 4.470 -0.016 0.000 0.271 424 S C -1.153 173.503 174.600 0.093 0.000 1.148 424 S CA -1.094 57.160 58.200 0.089 0.000 0.914 424 S CB 2.034 65.276 63.200 0.069 0.000 1.096 424 S HN 0.295 nan 8.310 nan 0.000 0.471 425 A N 1.214 124.095 122.820 0.103 0.000 2.524 425 A HA 0.538 4.848 4.320 -0.016 0.000 0.250 425 A C 1.509 179.188 177.584 0.158 0.000 1.078 425 A CA 0.680 52.797 52.037 0.134 0.000 0.761 425 A CB -1.137 17.957 19.000 0.157 0.000 1.012 425 A HN 2.262 nan 8.150 nan 0.000 0.500 426 G N 1.941 110.881 108.800 0.234 0.000 2.175 426 G HA2 -0.202 3.749 3.960 -0.016 0.000 0.244 426 G HA3 -0.202 3.749 3.960 -0.016 0.000 0.244 426 G C 0.197 175.166 174.900 0.116 0.000 0.982 426 G CA 0.619 45.849 45.100 0.216 0.000 0.641 426 G HN 0.819 nan 8.290 nan 0.000 0.527 427 K N 0.143 120.589 120.400 0.076 0.000 2.203 427 K HA 0.495 4.806 4.320 -0.016 0.000 0.251 427 K C -0.015 176.609 176.600 0.039 0.000 0.944 427 K CA -0.679 55.639 56.287 0.053 0.000 0.829 427 K CB 1.528 34.059 32.500 0.051 0.000 1.125 427 K HN 0.205 nan 8.250 nan 0.000 0.430 428 E N 1.038 121.285 120.200 0.078 0.000 2.405 428 E HA 0.053 4.393 4.350 -0.016 0.000 0.214 428 E C -0.847 175.863 176.600 0.182 0.000 1.101 428 E CA -0.234 56.224 56.400 0.098 0.000 1.254 428 E CB 0.449 30.232 29.700 0.139 0.000 1.240 428 E HN 0.396 nan 8.360 nan 0.000 0.439 429 S N 0.438 116.260 115.700 0.204 0.000 2.449 429 S HA 0.453 4.913 4.470 -0.016 0.000 0.310 429 S C 0.160 174.874 174.600 0.190 0.000 1.096 429 S CA -0.821 57.478 58.200 0.164 0.000 1.095 429 S CB 1.414 64.666 63.200 0.087 0.000 1.007 429 S HN 0.124 nan 8.310 nan 0.000 0.474 430 I N 2.678 123.288 120.570 0.066 0.000 2.556 430 I HA 0.290 4.450 4.170 -0.016 0.000 0.284 430 I C 1.018 177.100 176.117 -0.058 0.000 1.114 430 I CA -0.338 60.903 61.300 -0.099 0.000 1.418 430 I CB 0.488 38.395 38.000 -0.155 0.000 1.394 430 I HN 0.842 nan 8.210 nan 0.000 0.552 431 A N 5.574 128.341 122.820 -0.088 0.000 2.425 431 A HA 0.144 4.455 4.320 -0.016 0.000 0.242 431 A C 0.441 177.979 177.584 -0.078 0.000 1.077 431 A CA -0.332 51.673 52.037 -0.053 0.000 0.781 431 A CB 0.035 19.008 19.000 -0.044 0.000 1.020 431 A HN 0.798 nan 8.150 nan 0.000 0.494 432 E N 1.046 121.219 120.200 -0.045 0.000 2.392 432 E HA 0.214 4.555 4.350 -0.016 0.000 0.307 432 E C -0.784 175.776 176.600 -0.067 0.000 1.505 432 E CA -0.300 56.070 56.400 -0.050 0.000 1.716 432 E CB -0.041 29.649 29.700 -0.016 0.000 1.450 432 E HN 0.387 nan 8.360 nan 0.000 0.484 433 V N 2.271 122.115 119.914 -0.117 0.000 2.529 433 V HA -0.106 4.005 4.120 -0.016 0.000 0.292 433 V C 1.783 177.795 176.094 -0.137 0.000 1.028 433 V CA 0.452 62.672 62.300 -0.132 0.000 1.074 433 V CB 0.967 32.651 31.823 -0.232 0.000 0.958 433 V HN 0.580 nan 8.190 nan 0.000 0.481 434 E N 3.321 123.476 120.200 -0.075 0.000 2.049 434 E HA -0.281 4.059 4.350 -0.016 0.000 0.198 434 E C 1.323 177.888 176.600 -0.058 0.000 1.007 434 E CA 2.108 58.478 56.400 -0.049 0.000 0.809 434 E CB 0.077 29.768 29.700 -0.015 0.000 0.749 434 E HN 0.865 nan 8.360 nan 0.000 0.450 435 D N 0.087 120.451 120.400 -0.061 0.000 2.149 435 D HA -0.155 4.475 4.640 -0.016 0.000 0.198 435 D C 1.972 178.227 176.300 -0.075 0.000 0.990 435 D CA 1.108 55.098 54.000 -0.016 0.000 0.839 435 D CB -0.094 40.730 40.800 0.041 0.000 0.948 435 D HN 0.351 nan 8.370 nan 0.000 0.460 436 I N 0.234 120.607 120.570 -0.329 0.000 2.339 436 I HA -0.123 4.038 4.170 -0.016 0.000 0.245 436 I C 2.388 178.397 176.117 -0.181 0.000 1.096 436 I CA 0.499 61.527 61.300 -0.454 0.000 1.408 436 I CB -0.120 37.433 38.000 -0.745 0.000 1.092 436 I HN -0.059 nan 8.210 nan 0.000 0.423 437 E N 1.792 121.905 120.200 -0.144 0.000 2.070 437 E HA -0.333 4.008 4.350 -0.016 0.000 0.197 437 E C 2.231 178.812 176.600 -0.033 0.000 1.004 437 E CA 1.752 58.108 56.400 -0.073 0.000 0.805 437 E CB -0.018 29.648 29.700 -0.057 0.000 0.744 437 E HN 0.277 nan 8.360 nan 0.000 0.451 438 K N 0.389 120.778 120.400 -0.018 0.000 2.032 438 K HA -0.260 4.051 4.320 -0.016 0.000 0.209 438 K C 2.157 178.772 176.600 0.024 0.000 1.048 438 K CA 1.848 58.138 56.287 0.005 0.000 0.927 438 K CB -0.118 32.392 32.500 0.017 0.000 0.712 438 K HN 0.002 nan 8.250 nan 0.000 0.441 439 E N 0.935 121.174 120.200 0.065 0.000 2.106 439 E HA -0.116 4.225 4.350 -0.016 0.000 0.192 439 E C 1.857 178.493 176.600 0.060 0.000 0.984 439 E CA 1.168 57.625 56.400 0.095 0.000 0.806 439 E CB -0.145 29.701 29.700 0.243 0.000 0.750 439 E HN 0.417 nan 8.360 nan 0.000 0.458 440 I N 0.556 121.148 120.570 0.037 0.000 2.226 440 I HA -0.277 3.883 4.170 -0.016 0.000 0.245 440 I C 2.563 178.679 176.117 -0.001 0.000 1.100 440 I CA 1.427 62.737 61.300 0.018 0.000 1.374 440 I CB -0.290 37.709 38.000 -0.001 0.000 1.057 440 I HN 0.133 nan 8.210 nan 0.000 0.413 441 K N 0.944 121.336 120.400 -0.014 0.000 2.057 441 K HA -0.198 4.112 4.320 -0.016 0.000 0.207 441 K C 1.970 178.547 176.600 -0.039 0.000 1.049 441 K CA 1.559 57.824 56.287 -0.037 0.000 0.931 441 K CB -0.029 32.449 32.500 -0.037 0.000 0.714 441 K HN 0.228 nan 8.250 nan 0.000 0.440 442 N N 0.897 119.587 118.700 -0.017 0.000 2.094 442 N HA -0.188 4.542 4.740 -0.016 0.000 0.191 442 N C 1.663 177.162 175.510 -0.019 0.000 1.023 442 N CA 1.555 54.596 53.050 -0.014 0.000 0.857 442 N CB -0.463 38.024 38.487 -0.001 0.000 1.013 442 N HN 0.333 nan 8.380 nan 0.000 0.426 443 A N 1.043 123.858 122.820 -0.009 0.000 1.873 443 A HA -0.032 4.278 4.320 -0.016 0.000 0.215 443 A C 1.344 178.914 177.584 -0.023 0.000 1.186 443 A CA 0.458 52.492 52.037 -0.005 0.000 0.616 443 A CB -0.760 18.249 19.000 0.016 0.000 0.823 443 A HN 0.272 nan 8.150 nan 0.000 0.442 447 V N 1.607 121.508 119.914 -0.022 0.000 2.453 447 V HA -0.099 4.011 4.120 -0.016 0.000 0.247 447 V C 2.373 178.482 176.094 0.025 0.000 1.048 447 V CA 2.081 64.392 62.300 0.019 0.000 1.049 447 V CB -0.357 31.485 31.823 0.033 0.000 0.672 447 V HN 0.430 nan 8.190 nan 0.000 0.457 448 A N 0.035 122.789 122.820 -0.109 0.000 1.933 448 A HA -0.213 4.097 4.320 -0.016 0.000 0.218 448 A C 2.361 179.895 177.584 -0.083 0.000 1.175 448 A CA 1.591 53.496 52.037 -0.221 0.000 0.628 448 A CB -0.477 17.941 19.000 -0.971 0.000 0.814 448 A HN 0.497 nan 8.150 nan 0.000 0.444 449 R N -0.145 120.348 120.500 -0.012 0.000 2.105 449 R HA -0.134 4.196 4.340 -0.016 0.000 0.239 449 R C 2.092 178.466 176.300 0.123 0.000 1.135 449 R CA 1.648 57.840 56.100 0.154 0.000 0.967 449 R CB -0.284 30.095 30.300 0.131 0.000 0.861 449 R HN 0.534 nan 8.270 nan 0.000 0.442 450 K N 0.462 120.938 120.400 0.126 0.000 2.097 450 K HA -0.145 4.165 4.320 -0.016 0.000 0.206 450 K C 2.083 178.800 176.600 0.194 0.000 1.049 450 K CA 0.973 57.376 56.287 0.193 0.000 0.933 450 K CB -0.220 32.431 32.500 0.252 0.000 0.717 450 K HN 0.048 nan 8.250 nan 0.000 0.442 451 L N 2.072 123.413 121.223 0.196 0.000 2.046 451 L HA -0.169 4.162 4.340 -0.016 0.000 0.208 451 L C 2.294 179.124 176.870 -0.068 0.000 1.077 451 L CA 1.782 56.645 54.840 0.038 0.000 0.747 451 L CB -0.331 41.797 42.059 0.114 0.000 0.896 451 L HN 0.025 nan 8.230 nan 0.000 0.432 452 K N -0.761 119.668 120.400 0.049 0.000 2.063 452 K HA -0.294 4.016 4.320 -0.016 0.000 0.208 452 K C 2.216 178.785 176.600 -0.053 0.000 1.048 452 K CA 2.103 58.408 56.287 0.031 0.000 0.928 452 K CB -0.234 32.348 32.500 0.137 0.000 0.713 452 K HN 0.601 nan 8.250 nan 0.000 0.442 453 Q N -0.418 119.363 119.800 -0.032 0.000 2.050 453 Q HA -0.249 4.082 4.340 -0.016 0.000 0.202 453 Q C 2.102 178.021 176.000 -0.136 0.000 0.980 453 Q CA 1.850 57.619 55.803 -0.056 0.000 0.840 453 Q CB -0.371 28.367 28.738 0.001 0.000 0.898 453 Q HN 0.470 nan 8.270 nan 0.000 0.424 454 Y N 0.895 120.973 120.300 -0.370 0.000 2.114 454 Y HA -0.262 4.281 4.550 -0.013 0.000 0.282 454 Y C 1.734 177.408 175.900 -0.377 0.000 1.165 454 Y CA 1.919 59.693 58.100 -0.544 0.000 1.148 454 Y CB -0.337 37.314 38.460 -1.349 0.000 0.972 454 Y HN 0.144 nan 8.280 nan 0.000 0.504 455 L N -0.909 120.005 121.223 -0.514 0.000 2.109 455 L HA -0.151 4.179 4.340 -0.016 0.000 0.207 455 L C 2.820 179.478 176.870 -0.353 0.000 1.086 455 L CA 1.409 55.944 54.840 -0.508 0.000 0.760 455 L CB -0.696 41.162 42.059 -0.336 0.000 0.910 455 L HN 0.283 nan 8.230 nan 0.000 0.437 456 S N -0.192 115.359 115.700 -0.249 0.000 2.383 456 S HA -0.180 4.280 4.470 -0.016 0.000 0.227 456 S C 1.791 176.284 174.600 -0.177 0.000 1.026 456 S CA 1.267 59.364 58.200 -0.171 0.000 0.981 456 S CB -0.027 63.103 63.200 -0.117 0.000 0.818 456 S HN 0.422 nan 8.310 nan 0.000 0.472 457 E N 0.822 120.895 120.200 -0.212 0.000 2.047 457 E HA -0.149 4.191 4.350 -0.016 0.000 0.191 457 E C 2.186 178.656 176.600 -0.217 0.000 0.987 457 E CA 1.105 57.396 56.400 -0.182 0.000 0.799 457 E CB -0.165 29.443 29.700 -0.154 0.000 0.752 457 E HN 0.512 nan 8.360 nan 0.000 0.449 458 K N 1.161 121.342 120.400 -0.367 0.000 2.044 458 K HA -0.205 4.105 4.320 -0.016 0.000 0.210 458 K C 2.187 178.670 176.600 -0.194 0.000 1.049 458 K CA 1.467 57.554 56.287 -0.332 0.000 0.927 458 K CB 0.023 32.196 32.500 -0.544 0.000 0.713 458 K HN -0.059 nan 8.250 nan 0.000 0.443 459 R N 0.386 120.774 120.500 -0.186 0.000 2.092 459 R HA -0.115 4.215 4.340 -0.016 0.000 0.231 459 R C 2.405 178.653 176.300 -0.086 0.000 1.119 459 R CA 1.564 57.596 56.100 -0.114 0.000 0.970 459 R CB -0.119 30.120 30.300 -0.102 0.000 0.864 459 R HN 0.190 nan 8.270 nan 0.000 0.440 460 K N 0.759 121.104 120.400 -0.093 0.000 2.032 460 K HA -0.233 4.077 4.320 -0.016 0.000 0.209 460 K C 1.981 178.548 176.600 -0.055 0.000 1.048 460 K CA 1.790 58.036 56.287 -0.067 0.000 0.927 460 K CB 0.031 32.491 32.500 -0.066 0.000 0.712 460 K HN -0.093 nan 8.250 nan 0.000 0.441 461 E N 0.884 121.046 120.200 -0.063 0.000 2.110 461 E HA -0.184 4.156 4.350 -0.016 0.000 0.193 461 E C 1.891 178.470 176.600 -0.035 0.000 0.988 461 E CA 1.575 57.948 56.400 -0.045 0.000 0.804 461 E CB 0.014 29.686 29.700 -0.046 0.000 0.745 461 E HN 0.388 nan 8.360 nan 0.000 0.458 462 Q N -0.044 119.731 119.800 -0.042 0.000 2.046 462 Q HA -0.170 4.161 4.340 -0.016 0.000 0.200 462 Q C 2.205 178.191 176.000 -0.023 0.000 0.975 462 Q CA 1.557 57.343 55.803 -0.028 0.000 0.836 462 Q CB -0.208 28.513 28.738 -0.029 0.000 0.896 462 Q HN 0.396 nan 8.270 nan 0.000 0.428 463 E N 0.439 120.622 120.200 -0.028 0.000 2.110 463 E HA -0.219 4.122 4.350 -0.016 0.000 0.193 463 E C 1.868 178.457 176.600 -0.019 0.000 0.988 463 E CA 0.971 57.358 56.400 -0.023 0.000 0.804 463 E CB -0.037 29.647 29.700 -0.027 0.000 0.745 463 E HN 0.356 nan 8.360 nan 0.000 0.458 464 A N 1.264 124.071 122.820 -0.021 0.000 1.873 464 A HA -0.179 4.132 4.320 -0.016 0.000 0.215 464 A C 2.036 179.613 177.584 -0.011 0.000 1.186 464 A CA 1.533 53.561 52.037 -0.016 0.000 0.616 464 A CB -0.325 18.665 19.000 -0.017 0.000 0.823 464 A HN 0.124 nan 8.150 nan 0.000 0.442 465 K N -0.537 119.857 120.400 -0.011 0.000 2.063 465 K HA -0.191 4.119 4.320 -0.016 0.000 0.208 465 K C 2.182 178.779 176.600 -0.005 0.000 1.048 465 K CA 1.701 57.984 56.287 -0.006 0.000 0.928 465 K CB -0.109 32.389 32.500 -0.004 0.000 0.713 465 K HN 0.334 nan 8.250 nan 0.000 0.442 466 K N 1.626 122.021 120.400 -0.007 0.000 2.057 466 K HA -0.092 4.219 4.320 -0.016 0.000 0.206 466 K C 1.571 178.168 176.600 -0.005 0.000 1.050 466 K CA 1.592 57.876 56.287 -0.005 0.000 0.935 466 K CB 0.169 32.665 32.500 -0.006 0.000 0.715 466 K HN -0.038 nan 8.250 nan 0.000 0.439 467 K N -0.622 119.773 120.400 -0.007 0.000 2.262 467 K HA 0.161 4.471 4.320 -0.016 0.000 0.200 467 K C 1.464 178.061 176.600 -0.006 0.000 1.049 467 K CA 0.671 56.954 56.287 -0.007 0.000 0.979 467 K CB 0.323 32.818 32.500 -0.008 0.000 0.773 467 K HN 0.111 nan 8.250 nan 0.000 0.474 468 L N 0.372 121.592 121.223 -0.006 0.000 2.672 468 L HA 0.237 4.568 4.340 -0.016 0.000 0.236 468 L C 0.304 177.172 176.870 -0.003 0.000 1.092 468 L CA -0.113 54.724 54.840 -0.005 0.000 0.887 468 L CB 0.403 42.459 42.059 -0.006 0.000 1.168 468 L HN -0.017 nan 8.230 nan 0.000 0.502 469 L N 0.241 121.463 121.223 -0.002 0.000 2.322 469 L HA 0.576 4.906 4.340 -0.016 0.000 0.279 469 L C 0.686 177.556 176.870 -0.000 0.000 1.036 469 L CA -0.605 54.234 54.840 -0.001 0.000 0.807 469 L CB 1.606 43.665 42.059 -0.000 0.000 1.226 469 L HN -0.009 nan 8.230 nan 0.000 0.433 470 A N 0.000 122.820 122.820 0.000 0.000 2.254 470 A HA 0.000 4.310 4.320 -0.016 0.000 0.244 470 A CA 0.000 52.038 52.037 0.001 0.000 0.836 470 A CB 0.000 19.001 19.000 0.001 0.000 0.831 470 A HN 0.000 nan 8.150 nan 0.000 0.486