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 1vlp_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHXSEPVIK SLLDTDXYKI TXHAAVFTNF PDVTVTYKYT NRSSQLTFNK DATA SEQUENCE EAINWLKEQF SYLGNLRFTE EEIEYLKQEI PYLPSAYIKY ISSSNYKLHP DATA SEQUENCE EEQISFTSEE IEGKPTHYKL KILVSGSWKD TILYEIPLLS LISEAYFKFV DATA SEQUENCE DIDWDYENQL EQAEKKAETL FDNGIRFSEF GTRRRRSLKA QDLIXQGIXK DATA SEQUENCE AVNGNPDRNK SLLLGTSNIL FAKKYGVKPI GTVAHEWVXG VASISEDYLH DATA SEQUENCE ANKNAXDCWI NTFGAKNAGL ALTDTFGTDD FLKSFRPPYS DAYVGVRQDS DATA SEQUENCE GDPVEYTKKI SHHYHDVLKL PKFSKIICYS DSLNVEKAIT YSHAAKENGX DATA SEQUENCE LATFGIGTNF TNDFRKKSEP QVKSEPLNIV IKLLEVNGNH AIKISDNLGK DATA SEQUENCE NXGDPATVKR VKEELGYT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.184 175.328 -0.240 0.000 0.993 -2 H CA 0.000 55.977 56.048 -0.119 0.000 1.023 -2 H CB 0.000 29.687 29.762 -0.126 0.000 1.292 -1 H N 3.384 122.397 119.070 -0.095 0.000 2.886 -1 H HA 0.146 4.702 4.556 0.000 0.000 0.329 -1 H C -0.121 175.063 175.328 -0.241 0.000 1.044 -1 H CA 0.790 56.763 56.048 -0.126 0.000 1.456 -1 H CB 0.413 30.152 29.762 -0.037 0.000 1.464 -1 H HN 0.425 nan 8.280 nan 0.000 0.573 3 E N 1.700 122.031 120.200 0.217 0.000 2.376 3 E HA 0.359 4.709 4.350 -0.000 0.000 0.266 3 E C -2.378 174.308 176.600 0.144 0.000 1.009 3 E CA -1.712 54.755 56.400 0.112 0.000 0.902 3 E CB 0.254 30.021 29.700 0.113 0.000 0.972 3 E HN 0.369 nan 8.360 nan 0.000 0.439 4 P HA -0.060 nan 4.420 nan 0.000 0.267 4 P C 0.185 177.545 177.300 0.099 0.000 1.205 4 P CA -0.093 63.035 63.100 0.047 0.000 0.765 4 P CB 1.116 32.694 31.700 -0.204 0.000 0.828 5 V N 3.935 123.945 119.914 0.159 0.000 2.535 5 V HA -0.046 4.074 4.120 -0.000 0.000 0.246 5 V C 1.201 177.366 176.094 0.118 0.000 1.045 5 V CA 1.262 63.676 62.300 0.190 0.000 1.058 5 V CB -0.292 31.724 31.823 0.320 0.000 0.689 5 V HN 0.462 nan 8.190 nan 0.000 0.461 6 I N 1.511 122.135 120.570 0.091 0.000 2.269 6 I HA 0.201 4.371 4.170 -0.000 0.000 0.293 6 I C 0.936 177.046 176.117 -0.011 0.000 1.106 6 I CA 0.426 61.752 61.300 0.042 0.000 1.248 6 I CB 0.524 38.552 38.000 0.048 0.000 1.444 6 I HN 0.274 nan 8.210 nan 0.000 0.497 7 K N 2.653 123.028 120.400 -0.042 0.000 2.374 7 K HA 0.130 4.450 4.320 -0.000 0.000 0.196 7 K C 0.549 177.085 176.600 -0.106 0.000 1.023 7 K CA 0.165 56.408 56.287 -0.074 0.000 1.103 7 K CB 0.631 33.090 32.500 -0.070 0.000 0.848 7 K HN 0.482 nan 8.250 nan 0.000 0.528 8 S N -0.132 115.496 115.700 -0.120 0.000 2.537 8 S HA 0.283 4.752 4.470 -0.000 0.000 0.271 8 S C 0.227 174.715 174.600 -0.187 0.000 1.148 8 S CA -0.734 57.373 58.200 -0.156 0.000 0.868 8 S CB 0.987 64.102 63.200 -0.142 0.000 1.115 8 S HN 0.106 nan 8.310 nan 0.000 0.461 9 L N 3.620 124.657 121.223 -0.309 0.000 2.456 9 L HA 0.095 4.435 4.340 -0.000 0.000 0.224 9 L C 1.569 178.354 176.870 -0.141 0.000 1.148 9 L CA 0.750 55.366 54.840 -0.372 0.000 0.825 9 L CB -0.287 41.206 42.059 -0.942 0.000 0.937 9 L HN 0.656 nan 8.230 nan 0.000 0.450 10 L N -0.783 120.402 121.223 -0.063 0.000 2.554 10 L HA -0.021 4.319 4.340 -0.000 0.000 0.226 10 L C 0.670 177.522 176.870 -0.029 0.000 1.137 10 L CA 0.098 54.951 54.840 0.021 0.000 0.863 10 L CB -0.318 41.755 42.059 0.023 0.000 0.985 10 L HN 0.131 nan 8.230 nan 0.000 0.451 11 D N 1.094 121.450 120.400 -0.073 0.000 2.608 11 D HA 0.099 4.739 4.640 -0.000 0.000 0.224 11 D C -0.001 176.298 176.300 -0.001 0.000 1.123 11 D CA 0.435 54.395 54.000 -0.067 0.000 1.030 11 D CB 0.116 40.864 40.800 -0.088 0.000 1.093 11 D HN -0.028 nan 8.370 nan 0.000 0.497 12 T N 0.611 115.183 114.554 0.031 0.000 2.718 12 T HA 0.173 4.523 4.350 -0.000 0.000 0.306 12 T C -1.098 173.643 174.700 0.069 0.000 1.485 12 T CA -0.833 61.287 62.100 0.033 0.000 0.997 12 T CB 1.023 69.880 68.868 -0.019 0.000 1.504 12 T HN -0.014 nan 8.240 nan 0.000 0.497 16 K N 1.477 121.611 120.400 -0.444 0.000 2.097 16 K HA 0.023 4.343 4.320 -0.000 0.000 0.205 16 K C 1.629 178.250 176.600 0.035 0.000 1.050 16 K CA 1.650 57.799 56.287 -0.229 0.000 0.938 16 K CB 0.052 32.372 32.500 -0.301 0.000 0.718 16 K HN 0.374 nan 8.250 nan 0.000 0.442 17 I N 1.590 122.193 120.570 0.055 0.000 2.286 17 I HA -0.137 4.032 4.170 -0.000 0.000 0.245 17 I C 1.772 177.882 176.117 -0.011 0.000 1.104 17 I CA 0.909 62.275 61.300 0.110 0.000 1.397 17 I CB -1.602 36.464 38.000 0.110 0.000 1.072 17 I HN 0.218 nan 8.210 nan 0.000 0.417 21 A N 1.808 124.290 122.820 -0.563 0.000 1.902 21 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 21 A C 2.331 179.723 177.584 -0.319 0.000 1.181 21 A CA 2.110 53.656 52.037 -0.819 0.000 0.623 21 A CB -0.919 17.552 19.000 -0.881 0.000 0.818 21 A HN 0.513 nan 8.150 nan 0.000 0.443 22 A N -0.767 121.882 122.820 -0.285 0.000 1.898 22 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 22 A C 2.227 179.756 177.584 -0.092 0.000 1.181 22 A CA 1.733 53.511 52.037 -0.432 0.000 0.620 22 A CB -0.791 17.753 19.000 -0.760 0.000 0.819 22 A HN 0.369 nan 8.150 nan 0.000 0.442 23 V N -1.188 118.729 119.914 0.006 0.000 2.379 23 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 23 V C 2.261 178.422 176.094 0.112 0.000 1.044 23 V CA 1.885 64.226 62.300 0.069 0.000 1.036 23 V CB -0.922 30.736 31.823 -0.276 0.000 0.664 23 V HN 0.650 nan 8.190 nan 0.000 0.453 24 F N 1.598 121.515 119.950 -0.056 0.000 2.126 24 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 24 F C 2.344 178.051 175.800 -0.155 0.000 1.096 24 F CA 2.390 60.308 58.000 -0.137 0.000 1.255 24 F CB -0.699 38.148 39.000 -0.255 0.000 0.997 24 F HN 0.116 nan 8.300 nan 0.000 0.479 25 T N 0.691 115.057 114.554 -0.314 0.000 2.777 25 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 25 T C 1.666 176.121 174.700 -0.409 0.000 1.040 25 T CA 1.695 63.544 62.100 -0.419 0.000 1.141 25 T CB -0.196 68.493 68.868 -0.298 0.000 0.868 25 T HN 0.353 nan 8.240 nan 0.000 0.444 26 N N -0.363 118.116 118.700 -0.368 0.000 2.510 26 N HA 0.129 4.869 4.740 -0.000 0.000 0.186 26 N C -0.255 174.791 175.510 -0.773 0.000 1.051 26 N CA 0.542 53.215 53.050 -0.628 0.000 0.877 26 N CB 0.534 38.562 38.487 -0.764 0.000 1.183 26 N HN 0.317 nan 8.380 nan 0.000 0.443 27 F N 1.020 121.020 119.950 0.083 0.000 2.623 27 F HA 0.380 4.907 4.527 -0.000 0.000 0.361 27 F C -1.817 174.083 175.800 0.167 0.000 1.469 27 F CA -1.808 56.291 58.000 0.164 0.000 1.126 27 F CB 1.151 40.357 39.000 0.344 0.000 1.221 27 F HN -0.116 nan 8.300 nan 0.000 0.536 28 P HA -0.129 nan 4.420 nan 0.000 0.228 28 P C 0.618 178.035 177.300 0.194 0.000 1.151 28 P CA 1.433 64.602 63.100 0.115 0.000 0.770 28 P CB 0.300 31.942 31.700 -0.097 0.000 0.786 29 D N -1.014 119.509 120.400 0.205 0.000 2.380 29 D HA 0.008 4.648 4.640 -0.000 0.000 0.212 29 D C 0.786 177.205 176.300 0.199 0.000 1.021 29 D CA 0.057 54.163 54.000 0.176 0.000 0.884 29 D CB -0.624 40.255 40.800 0.132 0.000 1.001 29 D HN -0.050 nan 8.370 nan 0.000 0.506 30 V N 2.224 122.297 119.914 0.265 0.000 2.763 30 V HA 0.166 4.286 4.120 -0.000 0.000 0.306 30 V C 0.894 177.107 176.094 0.199 0.000 1.059 30 V CA 0.406 62.831 62.300 0.209 0.000 1.138 30 V CB 0.961 32.940 31.823 0.259 0.000 0.940 30 V HN 0.435 nan 8.190 nan 0.000 0.489 31 T N 2.652 117.252 114.554 0.077 0.000 2.888 31 T HA 0.810 5.160 4.350 -0.000 0.000 0.284 31 T C -0.615 174.046 174.700 -0.064 0.000 1.017 31 T CA -0.509 61.627 62.100 0.060 0.000 1.022 31 T CB 1.718 70.615 68.868 0.048 0.000 1.013 31 T HN 0.940 nan 8.240 nan 0.000 0.465 32 V N -0.935 118.948 119.914 -0.051 0.000 3.159 32 V HA 0.923 5.043 4.120 -0.000 0.000 0.308 32 V C -0.728 175.310 176.094 -0.093 0.000 1.190 32 V CA -0.882 61.295 62.300 -0.205 0.000 1.037 32 V CB 1.789 33.340 31.823 -0.453 0.000 1.060 32 V HN 1.060 nan 8.190 nan 0.000 0.437 33 T N 1.941 116.391 114.554 -0.174 0.000 2.881 33 T HA 0.716 5.066 4.350 -0.000 0.000 0.290 33 T C -1.428 173.187 174.700 -0.141 0.000 1.000 33 T CA -0.105 61.961 62.100 -0.057 0.000 0.978 33 T CB 1.126 69.977 68.868 -0.028 0.000 0.997 33 T HN 0.638 nan 8.240 nan 0.000 0.443 34 Y N 1.540 121.868 120.300 0.047 0.000 2.457 34 Y HA 0.671 5.221 4.550 -0.000 0.000 0.333 34 Y C 0.467 176.406 175.900 0.064 0.000 1.119 34 Y CA -0.957 57.185 58.100 0.071 0.000 1.143 34 Y CB 1.512 40.038 38.460 0.108 0.000 1.230 34 Y HN 0.387 nan 8.280 nan 0.000 0.469 35 K N 1.774 122.315 120.400 0.235 0.000 2.427 35 K HA 0.303 4.623 4.320 -0.000 0.000 0.252 35 K C -1.806 174.918 176.600 0.207 0.000 0.931 35 K CA -0.894 55.504 56.287 0.185 0.000 0.793 35 K CB 1.379 33.954 32.500 0.125 0.000 1.211 35 K HN 0.697 nan 8.250 nan 0.000 0.426 36 Y N 2.222 122.567 120.300 0.075 0.000 2.359 36 Y HA 0.256 4.806 4.550 -0.000 0.000 0.330 36 Y C -0.938 175.003 175.900 0.068 0.000 1.143 36 Y CA 0.677 58.815 58.100 0.062 0.000 1.318 36 Y CB 1.181 39.662 38.460 0.036 0.000 1.234 36 Y HN 0.469 nan 8.280 nan 0.000 0.522 37 T N 6.337 120.576 114.554 -0.524 0.000 2.921 37 T HA 0.153 4.503 4.350 -0.000 0.000 0.297 37 T C -1.314 172.955 174.700 -0.717 0.000 1.013 37 T CA -0.953 60.850 62.100 -0.496 0.000 0.990 37 T CB 0.760 69.518 68.868 -0.184 0.000 1.023 37 T HN 0.588 nan 8.240 nan 0.000 0.447 38 N N 1.838 120.194 118.700 -0.573 0.000 2.500 38 N HA 0.211 4.951 4.740 -0.000 0.000 0.236 38 N C 1.006 176.437 175.510 -0.132 0.000 1.022 38 N CA -0.649 52.223 53.050 -0.297 0.000 0.935 38 N CB 0.592 39.050 38.487 -0.048 0.000 1.147 38 N HN 0.447 nan 8.380 nan 0.000 0.512 39 R N 0.535 120.966 120.500 -0.115 0.000 2.189 39 R HA -0.005 4.335 4.340 -0.000 0.000 0.218 39 R C 0.575 176.846 176.300 -0.049 0.000 1.074 39 R CA 0.867 56.925 56.100 -0.069 0.000 0.991 39 R CB 0.022 30.286 30.300 -0.059 0.000 0.883 39 R HN 0.515 nan 8.270 nan 0.000 0.457 40 S N 0.672 116.340 115.700 -0.054 0.000 4.120 40 S HA 0.067 4.536 4.470 -0.000 0.000 0.196 40 S C 0.974 175.552 174.600 -0.037 0.000 1.447 40 S CA -0.372 57.796 58.200 -0.053 0.000 0.939 40 S CB 0.693 63.844 63.200 -0.083 0.000 1.496 40 S HN 0.199 nan 8.310 nan 0.000 0.460 41 S N 0.903 116.595 115.700 -0.015 0.000 2.515 41 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 41 S C 1.519 176.130 174.600 0.017 0.000 0.987 41 S CA 0.009 58.218 58.200 0.016 0.000 0.936 41 S CB -0.276 62.935 63.200 0.019 0.000 0.766 41 S HN 0.553 nan 8.310 nan 0.000 0.528 42 Q N 0.714 120.509 119.800 -0.007 0.000 2.435 42 Q HA 0.291 4.631 4.340 -0.000 0.000 0.207 42 Q C 0.221 176.212 176.000 -0.016 0.000 0.956 42 Q CA 0.285 56.080 55.803 -0.013 0.000 0.917 42 Q CB -0.182 28.544 28.738 -0.020 0.000 0.997 42 Q HN 0.599 nan 8.270 nan 0.000 0.497 43 L N 1.835 123.038 121.223 -0.034 0.000 2.265 43 L HA 0.270 4.610 4.340 -0.000 0.000 0.288 43 L C 0.477 177.345 176.870 -0.003 0.000 1.058 43 L CA -0.262 54.537 54.840 -0.067 0.000 0.809 43 L CB 1.063 42.940 42.059 -0.304 0.000 1.179 43 L HN -0.016 nan 8.230 nan 0.000 0.429 44 T N -0.840 113.764 114.554 0.082 0.000 2.907 44 T HA 0.682 5.032 4.350 -0.000 0.000 0.290 44 T C -0.586 174.163 174.700 0.082 0.000 1.066 44 T CA -0.651 61.556 62.100 0.179 0.000 1.012 44 T CB 1.748 70.740 68.868 0.206 0.000 1.184 44 T HN 0.103 nan 8.240 nan 0.000 0.522 45 F N 1.559 121.713 119.950 0.340 0.000 2.541 45 F HA 0.642 5.169 4.527 -0.000 0.000 0.331 45 F C 0.629 176.605 175.800 0.293 0.000 1.057 45 F CA -0.709 57.470 58.000 0.298 0.000 0.975 45 F CB 1.770 40.933 39.000 0.272 0.000 1.246 45 F HN 0.893 nan 8.300 nan 0.000 0.484 46 N N -1.222 117.686 118.700 0.348 0.000 2.531 46 N HA 0.298 5.038 4.740 -0.000 0.000 0.290 46 N C 0.106 175.633 175.510 0.029 0.000 1.257 46 N CA -0.848 52.326 53.050 0.207 0.000 0.863 46 N CB 0.904 39.446 38.487 0.092 0.000 1.320 46 N HN 0.122 nan 8.380 nan 0.000 0.538 47 K N -0.415 119.929 120.400 -0.092 0.000 2.097 47 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 47 K C 1.616 178.093 176.600 -0.204 0.000 1.049 47 K CA 1.631 57.773 56.287 -0.243 0.000 0.933 47 K CB -0.713 31.666 32.500 -0.202 0.000 0.717 47 K HN 0.745 nan 8.250 nan 0.000 0.442 48 E N -0.008 120.083 120.200 -0.183 0.000 2.038 48 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 48 E C 2.126 178.403 176.600 -0.539 0.000 1.000 48 E CA 1.267 57.462 56.400 -0.342 0.000 0.803 48 E CB -0.271 29.232 29.700 -0.330 0.000 0.750 48 E HN 0.425 nan 8.360 nan 0.000 0.448 49 A N 0.846 123.474 122.820 -0.319 0.000 1.908 49 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 49 A C 2.164 179.769 177.584 0.035 0.000 1.181 49 A CA 1.473 53.471 52.037 -0.066 0.000 0.627 49 A CB -0.664 18.561 19.000 0.375 0.000 0.818 49 A HN 0.327 nan 8.150 nan 0.000 0.445 50 I N 0.042 120.601 120.570 -0.018 0.000 2.179 50 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 50 I C 2.122 178.182 176.117 -0.095 0.000 1.088 50 I CA 1.253 62.527 61.300 -0.043 0.000 1.357 50 I CB -0.459 37.417 38.000 -0.206 0.000 1.051 50 I HN 0.310 nan 8.210 nan 0.000 0.409 51 N N -0.015 118.586 118.700 -0.164 0.000 2.120 51 N HA -0.234 4.506 4.740 -0.000 0.000 0.188 51 N C 1.497 176.940 175.510 -0.113 0.000 1.024 51 N CA 1.278 54.222 53.050 -0.175 0.000 0.852 51 N CB -0.525 37.842 38.487 -0.201 0.000 1.003 51 N HN 0.482 nan 8.380 nan 0.000 0.424 52 W N 1.908 123.034 121.300 -0.290 0.000 2.358 52 W HA 0.006 4.666 4.660 -0.000 0.000 0.303 52 W C 1.960 178.349 176.519 -0.216 0.000 1.208 52 W CA 0.870 58.096 57.345 -0.198 0.000 1.274 52 W CB -0.380 28.966 29.460 -0.190 0.000 1.138 52 W HN -0.036 nan 8.180 nan 0.000 0.515 53 L N 0.806 122.015 121.223 -0.022 0.000 2.042 53 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 53 L C 2.643 179.004 176.870 -0.850 0.000 1.076 53 L CA 2.048 56.553 54.840 -0.558 0.000 0.749 53 L CB -0.997 40.712 42.059 -0.583 0.000 0.893 53 L HN -0.022 nan 8.230 nan 0.000 0.432 54 K N 0.362 120.556 120.400 -0.343 0.000 2.032 54 K HA -0.283 4.037 4.320 -0.000 0.000 0.209 54 K C 2.047 178.459 176.600 -0.315 0.000 1.048 54 K CA 1.977 58.149 56.287 -0.192 0.000 0.927 54 K CB -0.066 32.360 32.500 -0.124 0.000 0.712 54 K HN 0.274 nan 8.250 nan 0.000 0.441 55 E N -0.093 119.851 120.200 -0.426 0.000 2.031 55 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 55 E C 2.183 178.191 176.600 -0.987 0.000 0.994 55 E CA 1.312 57.336 56.400 -0.628 0.000 0.800 55 E CB 0.097 29.481 29.700 -0.527 0.000 0.752 55 E HN 0.319 nan 8.360 nan 0.000 0.447 56 Q N -0.371 118.888 119.800 -0.901 0.000 2.084 56 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 56 Q C 2.150 178.032 176.000 -0.198 0.000 0.978 56 Q CA 1.062 56.456 55.803 -0.681 0.000 0.844 56 Q CB -0.323 27.912 28.738 -0.839 0.000 0.898 56 Q HN 0.369 nan 8.270 nan 0.000 0.426 57 F N 1.255 121.030 119.950 -0.292 0.000 2.134 57 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 57 F C 2.745 178.483 175.800 -0.103 0.000 1.097 57 F CA 1.269 59.176 58.000 -0.155 0.000 1.264 57 F CB -1.511 37.399 39.000 -0.149 0.000 1.001 57 F HN 0.119 nan 8.300 nan 0.000 0.479 58 S N -0.318 115.388 115.700 0.010 0.000 2.382 58 S HA -0.245 4.225 4.470 -0.000 0.000 0.228 58 S C 1.974 176.633 174.600 0.098 0.000 1.027 58 S CA 1.115 59.323 58.200 0.012 0.000 0.991 58 S CB -1.243 61.918 63.200 -0.065 0.000 0.823 58 S HN 0.301 nan 8.310 nan 0.000 0.469 59 Y N 2.258 122.556 120.300 -0.005 0.000 2.403 59 Y HA 0.136 4.685 4.550 -0.000 0.000 0.291 59 Y C 2.178 178.057 175.900 -0.036 0.000 1.143 59 Y CA -0.328 57.753 58.100 -0.032 0.000 1.257 59 Y CB -1.031 37.394 38.460 -0.059 0.000 0.984 59 Y HN 0.267 nan 8.280 nan 0.000 0.550 60 L N -1.061 120.251 121.223 0.149 0.000 2.127 60 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 60 L C 2.533 179.392 176.870 -0.017 0.000 1.089 60 L CA 1.328 56.197 54.840 0.048 0.000 0.757 60 L CB -1.041 41.063 42.059 0.076 0.000 0.899 60 L HN 0.262 nan 8.230 nan 0.000 0.434 61 G N -0.471 108.338 108.800 0.015 0.000 2.559 61 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.216 61 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.216 61 G C 1.252 176.102 174.900 -0.084 0.000 1.126 61 G CA 0.324 45.390 45.100 -0.056 0.000 0.778 61 G HN 0.351 nan 8.290 nan 0.000 0.543 62 N N -0.121 118.553 118.700 -0.043 0.000 2.373 62 N HA 0.132 4.872 4.740 -0.000 0.000 0.181 62 N C 0.668 176.119 175.510 -0.099 0.000 1.082 62 N CA -0.059 52.953 53.050 -0.063 0.000 0.885 62 N CB 0.345 38.805 38.487 -0.046 0.000 0.977 62 N HN 0.255 nan 8.380 nan 0.000 0.462 63 L N 1.555 122.705 121.223 -0.122 0.000 2.397 63 L HA 0.236 4.575 4.340 -0.000 0.000 0.271 63 L C 0.462 177.230 176.870 -0.170 0.000 1.148 63 L CA -0.046 54.700 54.840 -0.157 0.000 0.825 63 L CB 0.532 42.476 42.059 -0.192 0.000 1.117 63 L HN -0.137 nan 8.230 nan 0.000 0.456 64 R N 1.995 122.400 120.500 -0.159 0.000 2.771 64 R HA 0.422 4.761 4.340 -0.000 0.000 0.274 64 R C -1.218 174.994 176.300 -0.148 0.000 0.987 64 R CA -0.941 55.098 56.100 -0.103 0.000 0.908 64 R CB 1.478 31.758 30.300 -0.033 0.000 1.213 64 R HN 0.228 nan 8.270 nan 0.000 0.468 65 F N 1.531 121.470 119.950 -0.018 0.000 2.506 65 F HA 0.068 4.595 4.527 -0.000 0.000 0.371 65 F C 1.715 177.477 175.800 -0.063 0.000 1.078 65 F CA 0.293 58.254 58.000 -0.065 0.000 1.195 65 F CB 0.510 39.432 39.000 -0.131 0.000 1.099 65 F HN 0.422 nan 8.300 nan 0.000 0.548 66 T N -0.688 113.924 114.554 0.097 0.000 2.788 66 T HA 0.105 4.455 4.350 -0.000 0.000 0.287 66 T C 1.253 175.978 174.700 0.043 0.000 1.007 66 T CA -0.554 61.571 62.100 0.042 0.000 1.005 66 T CB 0.957 69.827 68.868 0.004 0.000 1.012 66 T HN 0.767 nan 8.240 nan 0.000 0.530 67 E N 0.071 120.279 120.200 0.014 0.000 2.085 67 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 67 E C 2.025 178.630 176.600 0.009 0.000 0.994 67 E CA 1.680 58.081 56.400 0.002 0.000 0.801 67 E CB -0.088 29.608 29.700 -0.007 0.000 0.743 67 E HN 0.893 nan 8.360 nan 0.000 0.453 68 E N 0.076 120.283 120.200 0.012 0.000 2.106 68 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 68 E C 1.805 178.437 176.600 0.053 0.000 0.984 68 E CA 1.145 57.557 56.400 0.020 0.000 0.806 68 E CB 0.113 29.812 29.700 -0.002 0.000 0.750 68 E HN 0.311 nan 8.360 nan 0.000 0.458 69 E N 0.242 120.477 120.200 0.059 0.000 2.072 69 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 69 E C 2.108 178.775 176.600 0.111 0.000 0.985 69 E CA 0.855 57.323 56.400 0.113 0.000 0.801 69 E CB 0.036 29.833 29.700 0.161 0.000 0.750 69 E HN 0.331 nan 8.360 nan 0.000 0.452 70 I N 1.249 121.841 120.570 0.037 0.000 2.252 70 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 70 I C 2.462 178.554 176.117 -0.042 0.000 1.102 70 I CA 1.191 62.450 61.300 -0.068 0.000 1.385 70 I CB -0.813 37.118 38.000 -0.114 0.000 1.064 70 I HN 0.113 nan 8.210 nan 0.000 0.414 71 E N 0.986 121.185 120.200 -0.003 0.000 2.085 71 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 71 E C 2.240 178.853 176.600 0.021 0.000 0.994 71 E CA 1.602 58.002 56.400 0.000 0.000 0.801 71 E CB -0.671 29.039 29.700 0.016 0.000 0.743 71 E HN 0.471 nan 8.360 nan 0.000 0.453 72 Y N 0.450 120.723 120.300 -0.045 0.000 2.165 72 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 72 Y C 2.013 177.879 175.900 -0.057 0.000 1.155 72 Y CA 1.879 59.956 58.100 -0.039 0.000 1.164 72 Y CB -0.227 38.220 38.460 -0.021 0.000 0.978 72 Y HN 0.063 nan 8.280 nan 0.000 0.513 73 L N -0.215 120.991 121.223 -0.027 0.000 2.046 73 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 73 L C 2.370 179.113 176.870 -0.211 0.000 1.077 73 L CA 1.708 56.467 54.840 -0.134 0.000 0.747 73 L CB -0.499 41.498 42.059 -0.102 0.000 0.896 73 L HN 0.122 nan 8.230 nan 0.000 0.432 74 K N -0.535 119.767 120.400 -0.164 0.000 2.097 74 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 74 K C 2.158 178.653 176.600 -0.175 0.000 1.049 74 K CA 1.208 57.401 56.287 -0.155 0.000 0.933 74 K CB -0.082 32.352 32.500 -0.111 0.000 0.717 74 K HN 0.092 nan 8.250 nan 0.000 0.442 75 Q N 1.132 120.815 119.800 -0.195 0.000 2.046 75 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 75 Q C 1.546 177.392 176.000 -0.256 0.000 0.975 75 Q CA 1.643 57.326 55.803 -0.200 0.000 0.836 75 Q CB 0.193 28.820 28.738 -0.187 0.000 0.896 75 Q HN 0.156 nan 8.270 nan 0.000 0.428 76 E N -0.603 119.358 120.200 -0.398 0.000 2.340 76 E HA 0.139 4.489 4.350 -0.000 0.000 0.194 76 E C 0.120 176.536 176.600 -0.306 0.000 0.996 76 E CA 0.371 56.546 56.400 -0.376 0.000 0.869 76 E CB 0.727 30.072 29.700 -0.591 0.000 0.835 76 E HN 0.438 nan 8.360 nan 0.000 0.493 77 I N 2.293 122.637 120.570 -0.377 0.000 2.905 77 I HA 0.138 4.308 4.170 -0.000 0.000 0.297 77 I C -1.898 173.858 176.117 -0.602 0.000 1.358 77 I CA -1.331 59.608 61.300 -0.602 0.000 0.975 77 I CB 1.331 38.969 38.000 -0.603 0.000 1.857 77 I HN -0.218 nan 8.210 nan 0.000 0.612 78 P HA -0.155 nan 4.420 nan 0.000 0.226 78 P C 1.087 178.308 177.300 -0.130 0.000 1.153 78 P CA 1.247 64.230 63.100 -0.194 0.000 0.777 78 P CB -0.142 31.514 31.700 -0.073 0.000 0.794 79 Y N -1.484 118.771 120.300 -0.074 0.000 2.529 79 Y HA 0.288 4.838 4.550 -0.000 0.000 0.290 79 Y C 0.993 176.911 175.900 0.029 0.000 1.177 79 Y CA -0.947 57.133 58.100 -0.033 0.000 1.305 79 Y CB -1.541 36.887 38.460 -0.053 0.000 1.047 79 Y HN -0.279 nan 8.280 nan 0.000 0.522 80 L N 3.889 124.976 121.223 -0.226 0.000 2.540 80 L HA 0.100 4.440 4.340 -0.000 0.000 0.276 80 L C -2.007 174.900 176.870 0.061 0.000 1.212 80 L CA -1.636 53.182 54.840 -0.037 0.000 0.893 80 L CB 0.011 42.014 42.059 -0.094 0.000 1.138 80 L HN 0.038 nan 8.230 nan 0.000 0.491 81 P HA 0.045 nan 4.420 nan 0.000 0.266 81 P C 0.488 177.839 177.300 0.085 0.000 1.195 81 P CA -0.026 63.117 63.100 0.071 0.000 0.768 81 P CB 0.794 32.519 31.700 0.041 0.000 0.838 82 S N 2.364 118.089 115.700 0.042 0.000 2.380 82 S HA -0.260 4.210 4.470 -0.000 0.000 0.229 82 S C 1.905 176.528 174.600 0.038 0.000 1.043 82 S CA 1.940 60.154 58.200 0.022 0.000 1.038 82 S CB -0.813 62.392 63.200 0.009 0.000 0.872 82 S HN 0.659 nan 8.310 nan 0.000 0.456 83 A N -0.079 122.799 122.820 0.097 0.000 1.969 83 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 83 A C 1.907 179.599 177.584 0.181 0.000 1.169 83 A CA 1.375 53.513 52.037 0.167 0.000 0.635 83 A CB -0.749 18.386 19.000 0.225 0.000 0.810 83 A HN 0.624 nan 8.150 nan 0.000 0.445 84 Y N 0.681 121.004 120.300 0.038 0.000 2.163 84 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 84 Y C 1.999 177.729 175.900 -0.284 0.000 1.136 84 Y CA 1.544 59.495 58.100 -0.249 0.000 1.147 84 Y CB -0.141 38.242 38.460 -0.129 0.000 0.987 84 Y HN 0.216 nan 8.280 nan 0.000 0.509 85 I N 1.064 121.462 120.570 -0.287 0.000 2.208 85 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 85 I C 2.399 178.293 176.117 -0.371 0.000 1.097 85 I CA 1.834 62.900 61.300 -0.390 0.000 1.363 85 I CB -1.290 36.598 38.000 -0.186 0.000 1.051 85 I HN 0.301 nan 8.210 nan 0.000 0.413 86 K N 0.420 120.692 120.400 -0.213 0.000 2.063 86 K HA -0.268 4.052 4.320 -0.000 0.000 0.208 86 K C 2.467 178.961 176.600 -0.177 0.000 1.048 86 K CA 1.695 57.895 56.287 -0.145 0.000 0.928 86 K CB -0.422 32.053 32.500 -0.042 0.000 0.713 86 K HN 0.280 nan 8.250 nan 0.000 0.442 87 Y N 1.724 121.772 120.300 -0.420 0.000 2.145 87 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 87 Y C 1.712 177.308 175.900 -0.507 0.000 1.145 87 Y CA 1.914 59.728 58.100 -0.477 0.000 1.148 87 Y CB -0.277 37.633 38.460 -0.918 0.000 0.981 87 Y HN 0.182 nan 8.280 nan 0.000 0.507 88 I N -2.115 117.795 120.570 -1.099 0.000 2.928 88 I HA -0.005 4.165 4.170 -0.000 0.000 0.266 88 I C 1.859 177.630 176.117 -0.577 0.000 1.234 88 I CA 1.294 61.865 61.300 -1.215 0.000 1.483 88 I CB -0.465 36.576 38.000 -1.598 0.000 1.097 88 I HN 0.056 nan 8.210 nan 0.000 0.455 89 S N 0.419 115.867 115.700 -0.419 0.000 2.446 89 S HA 0.021 4.491 4.470 -0.000 0.000 0.225 89 S C 1.210 175.748 174.600 -0.104 0.000 1.016 89 S CA 0.432 58.505 58.200 -0.212 0.000 0.943 89 S CB -0.203 62.885 63.200 -0.187 0.000 0.786 89 S HN 0.617 nan 8.310 nan 0.000 0.508 90 S N 1.883 117.521 115.700 -0.103 0.000 2.568 90 S HA 0.054 4.524 4.470 -0.000 0.000 0.282 90 S C 1.469 176.080 174.600 0.018 0.000 1.338 90 S CA 0.086 58.271 58.200 -0.025 0.000 1.045 90 S CB 0.693 63.894 63.200 0.001 0.000 0.873 90 S HN 0.466 nan 8.310 nan 0.000 0.516 91 S N 3.806 119.518 115.700 0.020 0.000 2.474 91 S HA -0.079 4.391 4.470 -0.000 0.000 0.235 91 S C 1.313 175.933 174.600 0.034 0.000 0.997 91 S CA 0.719 58.934 58.200 0.025 0.000 0.949 91 S CB -0.426 62.783 63.200 0.016 0.000 0.766 91 S HN 0.783 nan 8.310 nan 0.000 0.517 92 N N 0.550 119.281 118.700 0.052 0.000 2.331 92 N HA 0.005 4.745 4.740 -0.000 0.000 0.180 92 N C 0.156 175.700 175.510 0.056 0.000 1.019 92 N CA 0.412 53.503 53.050 0.068 0.000 0.881 92 N CB -0.416 38.130 38.487 0.099 0.000 0.972 92 N HN 0.581 nan 8.380 nan 0.000 0.435 93 Y N 3.188 123.450 120.300 -0.063 0.000 2.544 93 Y HA 0.029 4.579 4.550 -0.000 0.000 0.330 93 Y C 0.500 176.343 175.900 -0.095 0.000 1.136 93 Y CA 0.031 58.061 58.100 -0.117 0.000 1.417 93 Y CB 0.139 38.439 38.460 -0.265 0.000 1.229 93 Y HN 0.034 nan 8.280 nan 0.000 0.532 94 K N 4.937 124.688 120.400 -1.081 0.000 2.642 94 K HA 0.418 4.737 4.320 -0.000 0.000 0.290 94 K C -2.120 173.910 176.600 -0.951 0.000 1.006 94 K CA -1.010 54.726 56.287 -0.919 0.000 0.869 94 K CB 0.816 32.989 32.500 -0.546 0.000 1.499 94 K HN 0.601 nan 8.250 nan 0.000 0.403 95 L N 1.472 122.305 121.223 -0.649 0.000 2.418 95 L HA 0.317 4.657 4.340 -0.000 0.000 0.265 95 L C -0.440 176.170 176.870 -0.435 0.000 1.143 95 L CA -0.685 53.915 54.840 -0.400 0.000 0.809 95 L CB 0.343 42.212 42.059 -0.317 0.000 1.124 95 L HN 0.650 nan 8.230 nan 0.000 0.456 96 H N 1.570 120.683 119.070 0.071 0.000 2.348 96 H HA 0.175 4.730 4.556 -0.000 0.000 0.232 96 H C -1.835 173.576 175.328 0.138 0.000 1.419 96 H CA -1.481 54.617 56.048 0.082 0.000 1.416 96 H CB 0.290 30.088 29.762 0.061 0.000 1.510 96 H HN 0.355 nan 8.280 nan 0.000 0.507 97 P HA -0.225 nan 4.420 nan 0.000 0.218 97 P C 1.482 178.818 177.300 0.061 0.000 1.148 97 P CA 1.179 64.357 63.100 0.129 0.000 0.822 97 P CB 0.598 32.381 31.700 0.138 0.000 0.784 98 E N 1.227 121.481 120.200 0.091 0.000 2.204 98 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 98 E C 1.466 178.101 176.600 0.059 0.000 0.990 98 E CA 1.359 57.801 56.400 0.069 0.000 0.821 98 E CB -0.706 29.036 29.700 0.070 0.000 0.750 98 E HN 0.377 nan 8.360 nan 0.000 0.477 99 E N -0.195 120.054 120.200 0.082 0.000 2.166 99 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 99 E C 2.026 178.652 176.600 0.043 0.000 0.967 99 E CA 0.422 56.858 56.400 0.061 0.000 0.840 99 E CB 0.164 29.903 29.700 0.065 0.000 0.795 99 E HN 0.099 nan 8.360 nan 0.000 0.470 100 Q N 0.242 120.064 119.800 0.037 0.000 2.204 100 Q HA 0.159 4.498 4.340 -0.000 0.000 0.198 100 Q C 0.338 176.242 176.000 -0.159 0.000 0.946 100 Q CA 0.565 56.350 55.803 -0.030 0.000 0.859 100 Q CB 0.566 29.297 28.738 -0.010 0.000 0.946 100 Q HN 0.149 nan 8.270 nan 0.000 0.474 101 I N 0.726 121.170 120.570 -0.211 0.000 2.331 101 I HA 0.209 4.378 4.170 -0.000 0.000 0.292 101 I C -0.460 175.629 176.117 -0.047 0.000 0.998 101 I CA -0.389 60.778 61.300 -0.222 0.000 1.267 101 I CB 1.685 39.494 38.000 -0.317 0.000 1.386 101 I HN -0.176 nan 8.210 nan 0.000 0.476 102 S N 6.840 122.536 115.700 -0.008 0.000 2.520 102 S HA 0.407 4.877 4.470 -0.000 0.000 0.324 102 S C -0.720 173.968 174.600 0.147 0.000 1.069 102 S CA -0.380 57.855 58.200 0.058 0.000 1.121 102 S CB 0.380 63.604 63.200 0.040 0.000 0.971 102 S HN 0.385 nan 8.310 nan 0.000 0.463 103 F N 4.433 124.373 119.950 -0.016 0.000 2.445 103 F HA 0.593 5.120 4.527 -0.001 0.000 0.348 103 F C 0.166 175.956 175.800 -0.017 0.000 1.125 103 F CA -0.863 57.138 58.000 0.002 0.000 0.983 103 F CB 0.635 39.696 39.000 0.101 0.000 1.198 103 F HN 0.510 nan 8.300 nan 0.000 0.436 104 T N 1.435 115.951 114.554 -0.063 0.000 2.910 104 T HA 0.883 5.233 4.350 -0.000 0.000 0.287 104 T C -0.487 174.081 174.700 -0.219 0.000 1.050 104 T CA -0.596 61.364 62.100 -0.234 0.000 1.011 104 T CB 1.588 70.416 68.868 -0.067 0.000 1.195 104 T HN 0.739 nan 8.240 nan 0.000 0.540 105 S N -0.903 114.686 115.700 -0.185 0.000 2.588 105 S HA 0.757 5.227 4.470 -0.000 0.000 0.275 105 S C -1.365 173.297 174.600 0.103 0.000 1.130 105 S CA -0.719 57.462 58.200 -0.032 0.000 0.855 105 S CB 2.058 65.169 63.200 -0.149 0.000 1.116 105 S HN 0.995 nan 8.310 nan 0.000 0.472 106 E N 0.370 120.714 120.200 0.238 0.000 2.278 106 E HA 0.318 4.668 4.350 -0.000 0.000 0.272 106 E C -1.251 175.459 176.600 0.183 0.000 0.890 106 E CA -0.641 55.877 56.400 0.195 0.000 0.770 106 E CB 1.716 31.485 29.700 0.115 0.000 1.212 106 E HN 0.813 nan 8.360 nan 0.000 0.415 107 E N 2.990 123.201 120.200 0.018 0.000 2.415 107 E HA 0.135 4.485 4.350 -0.000 0.000 0.263 107 E C -0.011 176.496 176.600 -0.155 0.000 0.995 107 E CA -0.010 56.158 56.400 -0.387 0.000 0.915 107 E CB 0.438 29.908 29.700 -0.383 0.000 0.951 107 E HN 0.545 nan 8.360 nan 0.000 0.449 108 I N 4.684 125.166 120.570 -0.146 0.000 2.416 108 I HA -0.008 4.162 4.170 -0.000 0.000 0.288 108 I C 0.600 176.697 176.117 -0.033 0.000 1.051 108 I CA 0.037 61.318 61.300 -0.033 0.000 1.375 108 I CB 0.713 38.724 38.000 0.017 0.000 1.407 108 I HN 0.475 nan 8.210 nan 0.000 0.516 109 E N 5.237 125.428 120.200 -0.014 0.000 2.480 109 E HA 0.031 4.381 4.350 -0.000 0.000 0.258 109 E C 1.087 177.682 176.600 -0.007 0.000 0.984 109 E CA 0.829 57.222 56.400 -0.011 0.000 0.930 109 E CB 0.373 30.072 29.700 -0.002 0.000 0.936 109 E HN 0.988 nan 8.360 nan 0.000 0.466 110 G N 3.867 112.662 108.800 -0.008 0.000 2.179 110 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 110 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 110 G C 0.296 175.198 174.900 0.003 0.000 0.977 110 G CA 0.351 45.449 45.100 -0.004 0.000 0.641 110 G HN 0.507 nan 8.290 nan 0.000 0.533 111 K N 0.985 121.391 120.400 0.010 0.000 3.146 111 K HA 0.268 4.588 4.320 -0.000 0.000 0.168 111 K C -2.771 173.886 176.600 0.095 0.000 1.075 111 K CA -1.503 54.820 56.287 0.060 0.000 0.843 111 K CB 2.295 34.808 32.500 0.023 0.000 1.002 111 K HN 0.218 nan 8.250 nan 0.000 0.597 112 P HA -0.081 nan 4.420 nan 0.000 0.268 112 P C 0.537 177.779 177.300 -0.096 0.000 1.205 112 P CA 0.847 63.916 63.100 -0.053 0.000 0.771 112 P CB 0.905 32.583 31.700 -0.037 0.000 0.858 113 T N -1.953 112.451 114.554 -0.249 0.000 5.686 113 T HA -0.162 4.187 4.350 -0.000 0.000 0.270 113 T C 0.057 174.468 174.700 -0.482 0.000 2.206 113 T CA 0.612 62.531 62.100 -0.302 0.000 3.748 113 T CB -2.629 66.071 68.868 -0.280 0.000 0.697 113 T HN 0.682 nan 8.240 nan 0.000 1.085 114 H N 0.092 119.035 119.070 -0.213 0.000 2.524 114 H HA 0.690 5.246 4.556 -0.000 0.000 0.353 114 H C -0.901 174.267 175.328 -0.267 0.000 1.136 114 H CA -0.463 55.545 56.048 -0.068 0.000 1.193 114 H CB 1.132 30.890 29.762 -0.007 0.000 1.558 114 H HN 0.356 nan 8.280 nan 0.000 0.515 115 Y N 0.742 121.190 120.300 0.247 0.000 2.477 115 Y HA 0.209 4.759 4.550 -0.000 0.000 0.347 115 Y C 0.162 176.235 175.900 0.289 0.000 0.981 115 Y CA -1.057 57.169 58.100 0.210 0.000 1.033 115 Y CB 2.085 40.643 38.460 0.162 0.000 1.245 115 Y HN 0.471 nan 8.280 nan 0.000 0.455 116 K N 2.786 123.407 120.400 0.368 0.000 2.123 116 K HA 0.734 5.054 4.320 -0.000 0.000 0.259 116 K C -1.345 175.428 176.600 0.288 0.000 0.960 116 K CA -0.672 55.824 56.287 0.348 0.000 0.872 116 K CB 1.501 34.156 32.500 0.257 0.000 1.079 116 K HN 0.578 nan 8.250 nan 0.000 0.440 117 L N 2.064 123.441 121.223 0.257 0.000 2.334 117 L HA 0.406 4.745 4.340 -0.000 0.000 0.277 117 L C -0.058 176.942 176.870 0.217 0.000 1.075 117 L CA -0.741 54.184 54.840 0.142 0.000 0.804 117 L CB 0.943 42.871 42.059 -0.219 0.000 1.174 117 L HN 0.719 nan 8.230 nan 0.000 0.438 118 K N 3.969 124.493 120.400 0.206 0.000 2.450 118 K HA 0.659 4.979 4.320 -0.000 0.000 0.257 118 K C -1.420 175.309 176.600 0.216 0.000 0.953 118 K CA -0.419 55.997 56.287 0.215 0.000 0.844 118 K CB 1.252 33.846 32.500 0.157 0.000 1.103 118 K HN 0.535 nan 8.250 nan 0.000 0.429 119 I N 6.016 126.687 120.570 0.168 0.000 2.468 119 I HA 0.315 4.485 4.170 -0.000 0.000 0.285 119 I C -1.022 175.154 176.117 0.099 0.000 1.039 119 I CA -0.725 60.624 61.300 0.083 0.000 1.074 119 I CB 1.660 39.575 38.000 -0.142 0.000 1.228 119 I HN 0.410 nan 8.210 nan 0.000 0.436 120 L N 6.666 127.928 121.223 0.065 0.000 2.346 120 L HA 0.669 5.009 4.340 -0.000 0.000 0.276 120 L C -0.814 176.059 176.870 0.005 0.000 1.006 120 L CA -1.043 53.834 54.840 0.062 0.000 0.817 120 L CB 2.293 44.391 42.059 0.065 0.000 1.272 120 L HN 0.238 nan 8.230 nan 0.000 0.421 121 V N 1.735 121.672 119.914 0.039 0.000 2.378 121 V HA 0.564 4.684 4.120 -0.000 0.000 0.288 121 V C -0.340 175.834 176.094 0.133 0.000 1.016 121 V CA -0.291 62.002 62.300 -0.012 0.000 0.840 121 V CB 1.417 33.182 31.823 -0.096 0.000 0.994 121 V HN 0.822 nan 8.190 nan 0.000 0.431 122 S N 2.479 118.230 115.700 0.086 0.000 2.546 122 S HA 0.995 5.465 4.470 -0.000 0.000 0.274 122 S C 0.144 174.819 174.600 0.124 0.000 1.121 122 S CA -0.111 58.157 58.200 0.113 0.000 0.887 122 S CB 2.208 65.445 63.200 0.062 0.000 1.094 122 S HN 1.420 nan 8.310 nan 0.000 0.474 123 G N 1.220 110.109 108.800 0.148 0.000 2.350 123 G HA2 0.343 4.302 3.960 -0.000 0.000 0.276 123 G HA3 0.343 4.302 3.960 -0.000 0.000 0.276 123 G C -0.626 174.402 174.900 0.214 0.000 1.313 123 G CA -0.242 44.957 45.100 0.165 0.000 0.903 123 G HN 1.309 nan 8.290 nan 0.000 0.490 124 S N -0.429 115.416 115.700 0.242 0.000 2.560 124 S HA 0.126 4.596 4.470 -0.000 0.000 0.284 124 S C 1.056 175.930 174.600 0.458 0.000 1.327 124 S CA 0.872 59.258 58.200 0.309 0.000 1.055 124 S CB 0.781 64.160 63.200 0.298 0.000 0.868 124 S HN 1.191 nan 8.310 nan 0.000 0.506 125 W N 4.118 125.585 121.300 0.277 0.000 2.338 125 W HA -0.141 4.519 4.660 -0.000 0.000 0.304 125 W C 2.239 179.015 176.519 0.428 0.000 1.212 125 W CA 1.617 59.170 57.345 0.347 0.000 1.264 125 W CB -0.566 29.084 29.460 0.316 0.000 1.142 125 W HN 0.986 nan 8.180 nan 0.000 0.512 126 K N -0.912 119.843 120.400 0.592 0.000 2.283 126 K HA -0.145 4.175 4.320 -0.000 0.000 0.202 126 K C 1.133 178.104 176.600 0.618 0.000 1.048 126 K CA 1.817 58.475 56.287 0.619 0.000 0.948 126 K CB -0.539 32.319 32.500 0.595 0.000 0.742 126 K HN -0.054 nan 8.250 nan 0.000 0.458 127 D N 0.954 121.660 120.400 0.511 0.000 2.333 127 D HA -0.047 4.593 4.640 -0.000 0.000 0.208 127 D C 1.549 178.096 176.300 0.412 0.000 0.984 127 D CA 1.466 55.724 54.000 0.429 0.000 0.873 127 D CB 0.596 41.620 40.800 0.374 0.000 0.935 127 D HN 0.560 nan 8.370 nan 0.000 0.521 128 T N -2.193 112.646 114.554 0.474 0.000 2.978 128 T HA 0.120 4.469 4.350 -0.000 0.000 0.248 128 T C 1.992 176.925 174.700 0.389 0.000 1.018 128 T CA -0.257 62.168 62.100 0.542 0.000 1.026 128 T CB -0.220 69.002 68.868 0.589 0.000 1.032 128 T HN 0.011 nan 8.240 nan 0.000 0.485 129 I N 1.417 122.225 120.570 0.396 0.000 2.315 129 I HA -0.063 4.107 4.170 -0.000 0.000 0.251 129 I C 1.909 178.034 176.117 0.014 0.000 1.125 129 I CA 1.383 62.852 61.300 0.282 0.000 1.392 129 I CB -0.098 38.093 38.000 0.317 0.000 1.065 129 I HN 0.251 nan 8.210 nan 0.000 0.424 130 L N -0.990 120.157 121.223 -0.126 0.000 2.395 130 L HA -0.151 4.189 4.340 -0.000 0.000 0.218 130 L C 2.128 178.871 176.870 -0.213 0.000 1.130 130 L CA 0.600 55.315 54.840 -0.209 0.000 0.826 130 L CB -0.663 41.218 42.059 -0.295 0.000 0.941 130 L HN 0.265 nan 8.230 nan 0.000 0.451 131 Y N 0.429 120.639 120.300 -0.150 0.000 2.274 131 Y HA -0.255 4.295 4.550 -0.000 0.000 0.290 131 Y C 2.615 178.408 175.900 -0.179 0.000 1.145 131 Y CA 1.289 59.282 58.100 -0.178 0.000 1.203 131 Y CB -0.305 38.030 38.460 -0.208 0.000 0.984 131 Y HN 0.238 nan 8.280 nan 0.000 0.533 132 E N 0.495 120.664 120.200 -0.053 0.000 2.068 132 E HA -0.261 4.089 4.350 -0.000 0.000 0.207 132 E C 1.903 178.524 176.600 0.034 0.000 1.032 132 E CA 2.180 58.564 56.400 -0.027 0.000 0.839 132 E CB -0.172 29.529 29.700 0.001 0.000 0.758 132 E HN 0.311 nan 8.360 nan 0.000 0.457 133 I N 1.233 121.817 120.570 0.022 0.000 2.133 133 I HA -0.159 4.011 4.170 -0.000 0.000 0.238 133 I C -0.549 175.605 176.117 0.063 0.000 1.074 133 I CA 1.097 62.426 61.300 0.049 0.000 1.342 133 I CB -2.628 35.383 38.000 0.017 0.000 1.053 133 I HN 0.210 nan 8.210 nan 0.000 0.404 134 P HA -0.138 nan 4.420 nan 0.000 0.216 134 P C 2.304 179.658 177.300 0.090 0.000 1.150 134 P CA 1.479 64.616 63.100 0.061 0.000 0.837 134 P CB -0.050 31.660 31.700 0.017 0.000 0.786 135 L N -1.106 120.137 121.223 0.034 0.000 2.017 135 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 135 L C 2.857 179.794 176.870 0.112 0.000 1.073 135 L CA 1.347 56.176 54.840 -0.019 0.000 0.745 135 L CB -1.118 40.810 42.059 -0.219 0.000 0.894 135 L HN -0.093 nan 8.230 nan 0.000 0.432 136 L N -0.740 120.557 121.223 0.122 0.000 2.013 136 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 136 L C 2.753 179.748 176.870 0.208 0.000 1.073 136 L CA 1.394 56.341 54.840 0.179 0.000 0.753 136 L CB -0.581 41.572 42.059 0.157 0.000 0.890 136 L HN 0.220 nan 8.230 nan 0.000 0.432 137 S N -0.081 115.733 115.700 0.190 0.000 2.370 137 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 137 S C 1.963 176.732 174.600 0.282 0.000 1.033 137 S CA 1.255 59.586 58.200 0.217 0.000 1.011 137 S CB -0.298 63.018 63.200 0.192 0.000 0.852 137 S HN 0.280 nan 8.310 nan 0.000 0.457 138 L N 0.657 122.060 121.223 0.301 0.000 2.056 138 L HA -0.038 4.301 4.340 -0.000 0.000 0.207 138 L C 2.180 179.325 176.870 0.459 0.000 1.078 138 L CA 1.033 56.116 54.840 0.405 0.000 0.749 138 L CB -0.467 41.821 42.059 0.382 0.000 0.901 138 L HN 0.289 nan 8.230 nan 0.000 0.433 139 I N -1.183 119.609 120.570 0.369 0.000 2.179 139 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 139 I C 2.825 179.210 176.117 0.447 0.000 1.088 139 I CA 1.308 62.822 61.300 0.356 0.000 1.357 139 I CB -0.325 37.825 38.000 0.251 0.000 1.051 139 I HN 0.190 nan 8.210 nan 0.000 0.409 140 S N 0.369 116.296 115.700 0.378 0.000 2.353 140 S HA -0.296 4.174 4.470 -0.000 0.000 0.222 140 S C 2.056 176.904 174.600 0.413 0.000 1.035 140 S CA 2.109 60.538 58.200 0.381 0.000 1.025 140 S CB -0.271 63.116 63.200 0.312 0.000 0.902 140 S HN 0.487 nan 8.310 nan 0.000 0.440 141 E N 0.453 120.870 120.200 0.361 0.000 2.085 141 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 141 E C 2.093 178.787 176.600 0.156 0.000 0.994 141 E CA 1.225 57.801 56.400 0.293 0.000 0.801 141 E CB -0.501 29.408 29.700 0.349 0.000 0.743 141 E HN 0.573 nan 8.360 nan 0.000 0.453 142 A N 0.213 123.185 122.820 0.254 0.000 1.883 142 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 142 A C 2.132 179.853 177.584 0.228 0.000 1.186 142 A CA 1.754 53.927 52.037 0.226 0.000 0.624 142 A CB -1.157 18.181 19.000 0.564 0.000 0.822 142 A HN 0.613 nan 8.150 nan 0.000 0.444 143 Y N -0.781 119.600 120.300 0.136 0.000 2.145 143 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 143 Y C 1.796 177.450 175.900 -0.409 0.000 1.145 143 Y CA 2.090 60.046 58.100 -0.240 0.000 1.148 143 Y CB -0.353 37.806 38.460 -0.500 0.000 0.981 143 Y HN 0.273 nan 8.280 nan 0.000 0.507 144 F N -0.045 119.905 119.950 -0.001 0.000 2.710 144 F HA 0.081 4.607 4.527 -0.001 0.000 0.298 144 F C 2.254 178.101 175.800 0.077 0.000 1.137 144 F CA 0.835 58.821 58.000 -0.024 0.000 1.444 144 F CB -0.276 38.539 39.000 -0.309 0.000 1.111 144 F HN -0.037 nan 8.300 nan 0.000 0.580 145 K N -0.679 119.658 120.400 -0.106 0.000 2.128 145 K HA -0.007 4.313 4.320 -0.000 0.000 0.202 145 K C 1.262 177.405 176.600 -0.761 0.000 1.050 145 K CA 1.246 57.207 56.287 -0.543 0.000 0.966 145 K CB 0.028 31.878 32.500 -1.083 0.000 0.759 145 K HN 0.154 nan 8.250 nan 0.000 0.454 146 F N -0.950 118.886 119.950 -0.191 0.000 2.680 146 F HA 0.103 4.630 4.527 -0.000 0.000 0.290 146 F C 1.654 177.321 175.800 -0.222 0.000 1.114 146 F CA -0.089 57.802 58.000 -0.183 0.000 1.333 146 F CB 0.375 39.283 39.000 -0.152 0.000 1.091 146 F HN -0.210 nan 8.300 nan 0.000 0.606 147 V N -1.392 118.364 119.914 -0.264 0.000 2.602 147 V HA 0.042 4.162 4.120 -0.000 0.000 0.235 147 V C -0.018 175.804 176.094 -0.453 0.000 1.087 147 V CA 0.716 62.734 62.300 -0.470 0.000 1.117 147 V CB -0.034 31.210 31.823 -0.964 0.000 0.820 147 V HN -0.031 nan 8.190 nan 0.000 0.490 148 D N 1.014 121.046 120.400 -0.614 0.000 2.443 148 D HA 0.251 4.891 4.640 -0.000 0.000 0.221 148 D C 0.357 176.753 176.300 0.161 0.000 1.097 148 D CA -0.089 53.795 54.000 -0.193 0.000 0.865 148 D CB 1.310 42.033 40.800 -0.128 0.000 1.034 148 D HN 0.223 nan 8.370 nan 0.000 0.511 149 I N -0.070 120.549 120.570 0.081 0.000 3.941 149 I HA 0.311 4.480 4.170 -0.000 0.000 0.335 149 I C 0.554 176.598 176.117 -0.121 0.000 1.402 149 I CA -0.580 60.699 61.300 -0.034 0.000 1.112 149 I CB -0.345 37.558 38.000 -0.162 0.000 1.043 149 I HN 0.179 nan 8.210 nan 0.000 0.395 150 D N 3.648 124.122 120.400 0.123 0.000 2.608 150 D HA 0.218 4.858 4.640 -0.000 0.000 0.224 150 D C -0.352 176.089 176.300 0.236 0.000 1.123 150 D CA 0.078 54.137 54.000 0.099 0.000 1.030 150 D CB -0.309 40.557 40.800 0.109 0.000 1.093 150 D HN 0.758 nan 8.370 nan 0.000 0.497 151 W N 1.523 122.797 121.300 -0.043 0.000 3.002 151 W HA 0.364 5.025 4.660 0.001 0.000 0.346 151 W C -1.653 174.814 176.519 -0.087 0.000 1.158 151 W CA -0.863 56.450 57.345 -0.053 0.000 1.150 151 W CB -0.112 29.258 29.460 -0.149 0.000 1.446 151 W HN 0.116 nan 8.180 nan 0.000 0.564 152 D N -1.045 119.426 120.400 0.119 0.000 2.825 152 D HA 0.362 5.001 4.640 -0.000 0.000 0.327 152 D C -0.858 175.577 176.300 0.226 0.000 1.277 152 D CA -0.737 53.180 54.000 -0.137 0.000 0.950 152 D CB 0.849 41.594 40.800 -0.091 0.000 1.438 152 D HN 0.206 nan 8.370 nan 0.000 0.526 153 Y N -0.374 120.086 120.300 0.266 0.000 2.468 153 Y HA 0.231 4.780 4.550 -0.001 0.000 0.268 153 Y C 0.362 176.349 175.900 0.146 0.000 1.177 153 Y CA -0.251 58.039 58.100 0.316 0.000 1.265 153 Y CB 0.237 38.843 38.460 0.243 0.000 1.103 153 Y HN 0.073 nan 8.280 nan 0.000 0.522 154 E N 1.576 121.904 120.200 0.214 0.000 2.465 154 E HA -0.083 4.267 4.350 -0.000 0.000 0.260 154 E C 0.457 177.097 176.600 0.066 0.000 0.980 154 E CA 0.307 56.778 56.400 0.117 0.000 0.927 154 E CB 0.100 29.846 29.700 0.077 0.000 0.934 154 E HN 0.399 nan 8.360 nan 0.000 0.459 155 N N 1.860 120.586 118.700 0.044 0.000 2.863 155 N HA -0.207 4.532 4.740 -0.000 0.000 0.245 155 N C 0.881 176.375 175.510 -0.026 0.000 1.001 155 N CA 0.666 53.719 53.050 0.004 0.000 0.901 155 N CB -0.530 37.949 38.487 -0.013 0.000 1.124 155 N HN 0.455 nan 8.380 nan 0.000 0.582 156 Q N 0.733 120.527 119.800 -0.011 0.000 2.050 156 Q HA 0.013 4.353 4.340 -0.000 0.000 0.202 156 Q C 2.266 178.249 176.000 -0.028 0.000 0.980 156 Q CA 1.053 56.819 55.803 -0.062 0.000 0.840 156 Q CB -0.190 28.563 28.738 0.025 0.000 0.898 156 Q HN 0.667 nan 8.270 nan 0.000 0.424 157 L N 0.874 122.100 121.223 0.004 0.000 2.017 157 L HA -0.233 4.106 4.340 -0.000 0.000 0.208 157 L C 1.940 178.804 176.870 -0.009 0.000 1.073 157 L CA 1.552 56.387 54.840 -0.007 0.000 0.745 157 L CB -0.090 41.971 42.059 0.003 0.000 0.894 157 L HN 0.108 nan 8.230 nan 0.000 0.432 158 E N -0.286 119.911 120.200 -0.006 0.000 2.118 158 E HA -0.310 4.040 4.350 -0.000 0.000 0.195 158 E C 2.042 178.631 176.600 -0.018 0.000 0.992 158 E CA 1.566 57.962 56.400 -0.007 0.000 0.804 158 E CB -0.228 29.468 29.700 -0.007 0.000 0.741 158 E HN 0.577 nan 8.360 nan 0.000 0.458 159 Q N 0.054 119.832 119.800 -0.036 0.000 2.079 159 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 159 Q C 2.083 178.067 176.000 -0.027 0.000 0.974 159 Q CA 1.503 57.273 55.803 -0.055 0.000 0.840 159 Q CB -0.160 28.519 28.738 -0.098 0.000 0.898 159 Q HN 0.301 nan 8.270 nan 0.000 0.430 160 A N 0.971 123.802 122.820 0.017 0.000 1.902 160 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 160 A C 1.933 179.577 177.584 0.099 0.000 1.181 160 A CA 1.627 53.742 52.037 0.129 0.000 0.623 160 A CB -0.769 18.285 19.000 0.090 0.000 0.818 160 A HN 0.642 nan 8.150 nan 0.000 0.443 161 E N -0.059 120.161 120.200 0.034 0.000 2.058 161 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 161 E C 2.086 178.696 176.600 0.017 0.000 0.997 161 E CA 1.720 58.140 56.400 0.033 0.000 0.801 161 E CB -0.158 29.558 29.700 0.026 0.000 0.746 161 E HN 0.641 nan 8.360 nan 0.000 0.450 162 K N 0.649 121.044 120.400 -0.008 0.000 2.057 162 K HA -0.189 4.130 4.320 -0.000 0.000 0.207 162 K C 2.071 178.622 176.600 -0.082 0.000 1.049 162 K CA 1.621 57.886 56.287 -0.037 0.000 0.931 162 K CB 0.062 32.533 32.500 -0.048 0.000 0.714 162 K HN -0.014 nan 8.250 nan 0.000 0.440 163 K N 0.152 120.492 120.400 -0.101 0.000 2.002 163 K HA -0.127 4.192 4.320 -0.000 0.000 0.209 163 K C 2.246 178.693 176.600 -0.256 0.000 1.048 163 K CA 1.393 57.557 56.287 -0.206 0.000 0.930 163 K CB -0.257 32.077 32.500 -0.277 0.000 0.714 163 K HN 0.221 nan 8.250 nan 0.000 0.438 164 A N 1.811 124.541 122.820 -0.151 0.000 1.908 164 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 164 A C 1.948 179.252 177.584 -0.468 0.000 1.181 164 A CA 1.688 53.518 52.037 -0.345 0.000 0.627 164 A CB -0.450 18.491 19.000 -0.098 0.000 0.818 164 A HN 0.329 nan 8.150 nan 0.000 0.445 165 E N -0.952 119.173 120.200 -0.126 0.000 2.106 165 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 165 E C 2.079 178.673 176.600 -0.010 0.000 0.984 165 E CA 1.516 57.942 56.400 0.043 0.000 0.806 165 E CB -0.318 29.426 29.700 0.073 0.000 0.750 165 E HN 0.623 nan 8.360 nan 0.000 0.458 166 T N 1.776 116.268 114.554 -0.104 0.000 2.708 166 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 166 T C 2.016 176.636 174.700 -0.133 0.000 1.037 166 T CA 0.822 62.856 62.100 -0.111 0.000 1.146 166 T CB -0.229 68.546 68.868 -0.155 0.000 0.865 166 T HN 0.069 nan 8.240 nan 0.000 0.435 167 L N -0.134 120.931 121.223 -0.263 0.000 1.989 167 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 167 L C 2.420 179.303 176.870 0.022 0.000 1.071 167 L CA 1.433 56.114 54.840 -0.265 0.000 0.749 167 L CB -0.670 41.029 42.059 -0.601 0.000 0.890 167 L HN 0.189 nan 8.230 nan 0.000 0.431 168 F N 0.317 120.339 119.950 0.121 0.000 2.134 168 F HA -0.216 4.311 4.527 -0.001 0.000 0.299 168 F C 2.381 178.225 175.800 0.073 0.000 1.097 168 F CA 0.932 59.012 58.000 0.133 0.000 1.264 168 F CB -1.028 38.052 39.000 0.133 0.000 1.001 168 F HN 0.159 nan 8.300 nan 0.000 0.479 169 D N -0.379 120.151 120.400 0.217 0.000 2.221 169 D HA -0.152 4.487 4.640 -0.000 0.000 0.204 169 D C 1.430 177.785 176.300 0.092 0.000 0.982 169 D CA 0.950 55.023 54.000 0.122 0.000 0.857 169 D CB -0.455 40.386 40.800 0.069 0.000 0.934 169 D HN 0.342 nan 8.370 nan 0.000 0.475 170 N N -0.089 118.657 118.700 0.078 0.000 2.268 170 N HA 0.079 4.819 4.740 -0.000 0.000 0.204 170 N C 0.891 176.464 175.510 0.105 0.000 1.124 170 N CA 0.416 53.504 53.050 0.063 0.000 0.838 170 N CB 1.055 39.533 38.487 -0.015 0.000 0.994 170 N HN 0.117 nan 8.380 nan 0.000 0.489 171 G N 1.520 110.411 108.800 0.152 0.000 2.225 171 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.267 171 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.267 171 G C 0.073 175.107 174.900 0.224 0.000 1.024 171 G CA -0.147 45.060 45.100 0.179 0.000 0.784 171 G HN 0.238 nan 8.290 nan 0.000 0.507 172 I N 0.516 121.236 120.570 0.250 0.000 2.416 172 I HA 0.240 4.410 4.170 -0.000 0.000 0.288 172 I C 1.092 177.497 176.117 0.479 0.000 1.051 172 I CA -0.237 61.242 61.300 0.297 0.000 1.375 172 I CB 0.759 38.805 38.000 0.076 0.000 1.407 172 I HN 0.131 nan 8.210 nan 0.000 0.516 173 R N 7.222 128.007 120.500 0.475 0.000 2.202 173 R HA 0.502 4.842 4.340 -0.000 0.000 0.334 173 R C -0.771 175.834 176.300 0.510 0.000 1.036 173 R CA -0.308 56.023 56.100 0.384 0.000 0.878 173 R CB 0.771 31.220 30.300 0.248 0.000 1.067 173 R HN 0.518 nan 8.270 nan 0.000 0.457 174 F N -0.773 119.355 119.950 0.297 0.000 2.626 174 F HA 0.660 5.186 4.527 -0.001 0.000 0.311 174 F C -0.727 175.207 175.800 0.223 0.000 1.088 174 F CA -1.174 57.003 58.000 0.296 0.000 0.949 174 F CB 1.555 40.724 39.000 0.282 0.000 1.322 174 F HN 0.342 nan 8.300 nan 0.000 0.461 175 S N 0.599 116.486 115.700 0.312 0.000 2.566 175 S HA 0.467 4.937 4.470 -0.000 0.000 0.298 175 S C -1.063 173.785 174.600 0.414 0.000 1.083 175 S CA -0.803 57.511 58.200 0.190 0.000 0.978 175 S CB 1.906 65.167 63.200 0.101 0.000 1.073 175 S HN 0.939 nan 8.310 nan 0.000 0.491 176 E N 0.870 121.244 120.200 0.290 0.000 2.316 176 E HA 0.238 4.588 4.350 -0.000 0.000 0.275 176 E C -1.310 175.530 176.600 0.399 0.000 1.029 176 E CA -0.288 56.289 56.400 0.295 0.000 0.871 176 E CB 0.665 30.358 29.700 -0.011 0.000 1.022 176 E HN 0.731 nan 8.360 nan 0.000 0.418 177 F N 2.961 123.055 119.950 0.242 0.000 2.901 177 F HA 0.392 4.919 4.527 -0.000 0.000 0.329 177 F C 0.796 176.723 175.800 0.212 0.000 1.185 177 F CA -0.229 57.904 58.000 0.222 0.000 1.114 177 F CB 0.638 39.772 39.000 0.223 0.000 1.199 177 F HN 0.487 nan 8.300 nan 0.000 0.513 178 G N 0.060 108.995 108.800 0.226 0.000 3.314 178 G HA2 0.060 4.020 3.960 -0.000 0.000 0.238 178 G HA3 0.060 4.020 3.960 -0.000 0.000 0.238 178 G C 1.211 176.172 174.900 0.102 0.000 1.184 178 G CA 0.784 45.952 45.100 0.114 0.000 0.806 178 G HN 0.292 nan 8.290 nan 0.000 0.536 179 T N 0.861 115.494 114.554 0.133 0.000 2.635 179 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 179 T C 2.511 177.287 174.700 0.127 0.000 1.040 179 T CA 1.083 63.282 62.100 0.166 0.000 1.156 179 T CB -0.100 68.886 68.868 0.196 0.000 0.863 179 T HN 0.315 nan 8.240 nan 0.000 0.430 180 R N 0.434 120.979 120.500 0.075 0.000 2.120 180 R HA 0.094 4.434 4.340 -0.000 0.000 0.234 180 R C 1.918 178.276 176.300 0.096 0.000 1.123 180 R CA 0.958 57.108 56.100 0.084 0.000 0.975 180 R CB -0.025 30.308 30.300 0.054 0.000 0.866 180 R HN 0.218 nan 8.270 nan 0.000 0.446 181 R N 1.054 121.596 120.500 0.070 0.000 2.586 181 R HA 0.097 4.437 4.340 -0.000 0.000 0.336 181 R C -0.408 175.944 176.300 0.087 0.000 1.060 181 R CA -0.271 55.880 56.100 0.084 0.000 1.079 181 R CB 0.525 30.857 30.300 0.054 0.000 1.317 181 R HN 0.175 nan 8.270 nan 0.000 0.568 182 R N 0.381 120.947 120.500 0.110 0.000 2.679 182 R HA 0.018 4.358 4.340 -0.000 0.000 0.268 182 R C 0.715 177.052 176.300 0.061 0.000 1.044 182 R CA -0.033 56.131 56.100 0.107 0.000 1.105 182 R CB 0.665 31.060 30.300 0.158 0.000 0.989 182 R HN 0.022 nan 8.270 nan 0.000 0.447 183 R N 1.154 121.613 120.500 -0.069 0.000 2.115 183 R HA -0.092 4.248 4.340 -0.000 0.000 0.230 183 R C -0.217 176.026 176.300 -0.095 0.000 1.111 183 R CA 1.570 57.452 56.100 -0.363 0.000 0.976 183 R CB 0.179 29.834 30.300 -1.075 0.000 0.870 183 R HN 0.915 nan 8.270 nan 0.000 0.445 184 S N -2.713 113.043 115.700 0.094 0.000 2.595 184 S HA 0.075 4.545 4.470 -0.000 0.000 0.270 184 S C 0.163 174.927 174.600 0.274 0.000 1.145 184 S CA -0.879 57.461 58.200 0.235 0.000 0.825 184 S CB 0.653 64.058 63.200 0.341 0.000 1.107 184 S HN 0.026 nan 8.310 nan 0.000 0.461 185 L N 1.909 123.308 121.223 0.293 0.000 2.042 185 L HA 0.066 4.406 4.340 -0.000 0.000 0.210 185 L C 2.476 179.542 176.870 0.326 0.000 1.076 185 L CA 2.494 57.529 54.840 0.325 0.000 0.749 185 L CB -0.786 41.440 42.059 0.279 0.000 0.893 185 L HN 0.957 nan 8.230 nan 0.000 0.432 186 K N -0.782 119.776 120.400 0.263 0.000 2.097 186 K HA -0.167 4.152 4.320 -0.000 0.000 0.206 186 K C 1.978 178.687 176.600 0.182 0.000 1.049 186 K CA 1.296 57.677 56.287 0.156 0.000 0.933 186 K CB -0.242 32.252 32.500 -0.011 0.000 0.717 186 K HN 0.448 nan 8.250 nan 0.000 0.442 187 A N 1.177 124.218 122.820 0.369 0.000 1.877 187 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 187 A C 2.131 179.823 177.584 0.181 0.000 1.186 187 A CA 1.808 54.102 52.037 0.428 0.000 0.620 187 A CB -0.739 18.551 19.000 0.483 0.000 0.822 187 A HN 0.587 nan 8.150 nan 0.000 0.443 188 Q N -0.628 119.245 119.800 0.122 0.000 2.084 188 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 188 Q C 1.777 177.539 176.000 -0.397 0.000 0.978 188 Q CA 1.993 57.741 55.803 -0.091 0.000 0.844 188 Q CB -0.252 28.486 28.738 0.001 0.000 0.898 188 Q HN 0.689 nan 8.270 nan 0.000 0.426 189 D N -0.255 120.004 120.400 -0.235 0.000 2.123 189 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 189 D C 1.855 178.076 176.300 -0.131 0.000 0.992 189 D CA 1.192 55.085 54.000 -0.178 0.000 0.833 189 D CB -0.090 40.867 40.800 0.261 0.000 0.954 189 D HN 0.313 nan 8.370 nan 0.000 0.455 190 L N 0.142 121.333 121.223 -0.052 0.000 2.056 190 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 190 L C 1.321 178.130 176.870 -0.102 0.000 1.078 190 L CA 0.124 54.941 54.840 -0.037 0.000 0.749 190 L CB -0.752 41.327 42.059 0.034 0.000 0.901 190 L HN 0.255 nan 8.230 nan 0.000 0.433 194 G N 1.541 110.266 108.800 -0.124 0.000 2.402 194 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.216 194 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.216 194 G C 0.886 175.765 174.900 -0.035 0.000 1.162 194 G CA 0.459 45.525 45.100 -0.057 0.000 0.777 194 G HN 0.116 nan 8.290 nan 0.000 0.539 198 A N 1.480 124.382 122.820 0.137 0.000 1.877 198 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 198 A C 1.957 179.705 177.584 0.274 0.000 1.186 198 A CA 2.020 54.202 52.037 0.241 0.000 0.620 198 A CB -0.755 18.434 19.000 0.314 0.000 0.822 198 A HN 0.109 nan 8.150 nan 0.000 0.443 199 V N 1.201 121.269 119.914 0.257 0.000 2.282 199 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 199 V C 1.995 178.075 176.094 -0.023 0.000 1.057 199 V CA 2.235 64.545 62.300 0.018 0.000 1.032 199 V CB -0.920 30.915 31.823 0.019 0.000 0.645 199 V HN 0.576 nan 8.190 nan 0.000 0.447 200 N N 0.502 119.218 118.700 0.027 0.000 2.521 200 N HA -0.029 4.711 4.740 -0.000 0.000 0.188 200 N C 1.693 177.214 175.510 0.019 0.000 1.146 200 N CA 1.038 54.098 53.050 0.017 0.000 0.893 200 N CB -0.006 38.501 38.487 0.032 0.000 0.975 200 N HN 0.562 nan 8.380 nan 0.000 0.451 201 G N 0.001 108.821 108.800 0.033 0.000 2.484 201 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 201 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 201 G C 0.732 175.640 174.900 0.013 0.000 1.130 201 G CA 0.316 45.436 45.100 0.033 0.000 0.784 201 G HN 0.234 nan 8.290 nan 0.000 0.543 202 N N -0.687 118.004 118.700 -0.015 0.000 2.679 202 N HA 0.172 4.912 4.740 -0.000 0.000 0.240 202 N C -2.035 173.423 175.510 -0.087 0.000 1.537 202 N CA -1.148 51.880 53.050 -0.038 0.000 0.793 202 N CB 1.301 39.773 38.487 -0.025 0.000 1.391 202 N HN -0.079 nan 8.380 nan 0.000 0.524 203 P HA -0.043 nan 4.420 nan 0.000 0.218 203 P C 0.546 177.791 177.300 -0.092 0.000 1.149 203 P CA 0.989 64.035 63.100 -0.091 0.000 0.817 203 P CB 0.598 32.269 31.700 -0.049 0.000 0.785 204 D N -0.380 119.982 120.400 -0.063 0.000 2.149 204 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 204 D C 2.193 178.454 176.300 -0.065 0.000 0.990 204 D CA 1.092 55.061 54.000 -0.051 0.000 0.839 204 D CB -0.440 40.341 40.800 -0.033 0.000 0.948 204 D HN 0.229 nan 8.370 nan 0.000 0.460 205 R N -0.102 120.347 120.500 -0.084 0.000 2.105 205 R HA 0.038 4.378 4.340 -0.000 0.000 0.214 205 R C 1.304 177.498 176.300 -0.177 0.000 1.091 205 R CA 0.561 56.606 56.100 -0.093 0.000 1.007 205 R CB 0.254 30.516 30.300 -0.063 0.000 0.912 205 R HN 0.019 nan 8.270 nan 0.000 0.450 206 N N 0.720 119.236 118.700 -0.307 0.000 2.395 206 N HA -0.033 4.707 4.740 -0.000 0.000 0.175 206 N C 1.204 176.395 175.510 -0.532 0.000 1.029 206 N CA 0.719 53.353 53.050 -0.694 0.000 0.897 206 N CB 0.101 37.988 38.487 -1.001 0.000 0.991 206 N HN 0.175 nan 8.380 nan 0.000 0.441 207 K N 0.768 121.002 120.400 -0.277 0.000 2.063 207 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 207 K C 1.889 178.418 176.600 -0.119 0.000 1.048 207 K CA 1.648 57.836 56.287 -0.164 0.000 0.928 207 K CB -0.121 32.324 32.500 -0.092 0.000 0.713 207 K HN 0.244 nan 8.250 nan 0.000 0.442 208 S N 0.526 116.167 115.700 -0.099 0.000 2.522 208 S HA 0.023 4.493 4.470 -0.000 0.000 0.227 208 S C 1.823 176.411 174.600 -0.019 0.000 0.986 208 S CA 0.401 58.573 58.200 -0.046 0.000 0.929 208 S CB -0.218 62.967 63.200 -0.026 0.000 0.769 208 S HN 0.172 nan 8.310 nan 0.000 0.529 209 L N 0.037 121.239 121.223 -0.035 0.000 2.209 209 L HA 0.330 4.669 4.340 -0.000 0.000 0.207 209 L C 0.848 177.759 176.870 0.069 0.000 1.094 209 L CA 0.090 54.992 54.840 0.103 0.000 0.790 209 L CB -0.309 41.900 42.059 0.250 0.000 0.932 209 L HN 0.319 nan 8.230 nan 0.000 0.447 210 L N 0.899 122.110 121.223 -0.020 0.000 2.342 210 L HA 0.097 4.437 4.340 -0.000 0.000 0.285 210 L C 0.856 177.640 176.870 -0.142 0.000 1.095 210 L CA 0.494 55.209 54.840 -0.209 0.000 0.843 210 L CB 0.547 42.552 42.059 -0.090 0.000 1.201 210 L HN 0.043 nan 8.230 nan 0.000 0.445 211 L N 4.961 126.091 121.223 -0.155 0.000 2.093 211 L HA 0.224 4.564 4.340 -0.000 0.000 0.208 211 L C 1.368 178.220 176.870 -0.031 0.000 1.085 211 L CA 0.886 55.696 54.840 -0.051 0.000 0.755 211 L CB -0.745 41.307 42.059 -0.011 0.000 0.904 211 L HN 0.937 nan 8.230 nan 0.000 0.435 212 G N -1.306 107.461 108.800 -0.056 0.000 2.288 212 G HA2 0.031 3.991 3.960 -0.000 0.000 0.227 212 G HA3 0.031 3.991 3.960 -0.000 0.000 0.227 212 G C -1.002 173.915 174.900 0.030 0.000 1.339 212 G CA -0.063 45.040 45.100 0.005 0.000 1.057 212 G HN -0.038 nan 8.290 nan 0.000 0.470 213 T N -1.150 113.462 114.554 0.097 0.000 2.909 213 T HA 0.586 4.936 4.350 -0.000 0.000 0.299 213 T C 1.631 176.447 174.700 0.193 0.000 1.073 213 T CA 1.070 63.258 62.100 0.147 0.000 0.999 213 T CB 1.438 70.400 68.868 0.157 0.000 1.098 213 T HN 1.877 nan 8.240 nan 0.000 0.477 214 S N 3.289 119.142 115.700 0.256 0.000 2.447 214 S HA -0.036 4.433 4.470 -0.000 0.000 0.233 214 S C 0.869 175.636 174.600 0.279 0.000 1.006 214 S CA 0.375 58.754 58.200 0.298 0.000 0.957 214 S CB -0.368 63.128 63.200 0.493 0.000 0.773 214 S HN 0.707 nan 8.310 nan 0.000 0.507 215 N N 1.333 120.207 118.700 0.289 0.000 2.401 215 N HA 0.211 4.951 4.740 -0.000 0.000 0.255 215 N C 0.758 176.405 175.510 0.229 0.000 1.110 215 N CA -0.124 53.092 53.050 0.277 0.000 0.949 215 N CB 0.563 39.295 38.487 0.409 0.000 1.110 215 N HN 0.341 nan 8.380 nan 0.000 0.490 216 I N 2.943 123.613 120.570 0.167 0.000 2.286 216 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 216 I C 2.058 178.203 176.117 0.048 0.000 1.115 216 I CA 0.601 62.001 61.300 0.167 0.000 1.392 216 I CB -0.055 38.053 38.000 0.179 0.000 1.065 216 I HN 0.465 nan 8.210 nan 0.000 0.418 217 L N 0.373 121.569 121.223 -0.045 0.000 2.046 217 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 217 L C 2.184 178.940 176.870 -0.189 0.000 1.077 217 L CA 1.989 56.703 54.840 -0.211 0.000 0.747 217 L CB -0.619 41.242 42.059 -0.329 0.000 0.896 217 L HN 0.023 nan 8.230 nan 0.000 0.432 218 F N -0.479 119.513 119.950 0.070 0.000 2.259 218 F HA -0.046 4.481 4.527 -0.001 0.000 0.298 218 F C 2.462 178.371 175.800 0.181 0.000 1.088 218 F CA 0.880 58.983 58.000 0.172 0.000 1.358 218 F CB -1.321 37.799 39.000 0.200 0.000 1.040 218 F HN 0.155 nan 8.300 nan 0.000 0.505 219 A N 0.054 123.050 122.820 0.293 0.000 1.883 219 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 219 A C 2.311 179.988 177.584 0.154 0.000 1.186 219 A CA 2.107 54.290 52.037 0.243 0.000 0.624 219 A CB -0.824 18.336 19.000 0.267 0.000 0.822 219 A HN 0.343 nan 8.150 nan 0.000 0.444 220 K N -0.246 120.095 120.400 -0.098 0.000 2.026 220 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 220 K C 2.225 178.717 176.600 -0.181 0.000 1.048 220 K CA 1.903 57.941 56.287 -0.414 0.000 0.929 220 K CB -0.212 31.715 32.500 -0.955 0.000 0.713 220 K HN 0.446 nan 8.250 nan 0.000 0.439 221 K N -0.555 119.758 120.400 -0.145 0.000 2.032 221 K HA -0.180 4.139 4.320 -0.000 0.000 0.209 221 K C 1.387 177.805 176.600 -0.303 0.000 1.048 221 K CA 1.704 57.851 56.287 -0.233 0.000 0.927 221 K CB -0.086 32.261 32.500 -0.254 0.000 0.712 221 K HN 0.215 nan 8.250 nan 0.000 0.441 222 Y N -0.422 119.924 120.300 0.077 0.000 2.457 222 Y HA 0.233 4.783 4.550 -0.001 0.000 0.263 222 Y C 0.995 176.929 175.900 0.056 0.000 1.164 222 Y CA 0.360 58.502 58.100 0.069 0.000 1.274 222 Y CB 0.966 39.473 38.460 0.078 0.000 1.097 222 Y HN 0.339 nan 8.280 nan 0.000 0.523 223 G N 1.108 109.995 108.800 0.145 0.000 2.246 223 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.273 223 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.273 223 G C -0.060 174.920 174.900 0.133 0.000 1.055 223 G CA 0.355 45.529 45.100 0.123 0.000 0.851 223 G HN 0.446 nan 8.290 nan 0.000 0.500 224 V N -4.591 115.420 119.914 0.161 0.000 3.113 224 V HA 0.915 5.034 4.120 -0.000 0.000 0.316 224 V C 0.522 176.703 176.094 0.145 0.000 1.125 224 V CA -0.666 61.710 62.300 0.126 0.000 1.026 224 V CB 1.630 33.515 31.823 0.103 0.000 1.080 224 V HN 0.662 nan 8.190 nan 0.000 0.444 225 K N 2.543 123.002 120.400 0.099 0.000 2.326 225 K HA 0.449 4.769 4.320 -0.000 0.000 0.275 225 K C -2.570 174.104 176.600 0.122 0.000 1.018 225 K CA -1.070 55.272 56.287 0.093 0.000 0.962 225 K CB 0.797 33.328 32.500 0.051 0.000 0.953 225 K HN 0.921 nan 8.250 nan 0.000 0.475 226 P HA 0.362 nan 4.420 nan 0.000 0.284 226 P C -0.774 176.588 177.300 0.103 0.000 1.253 226 P CA -0.434 62.755 63.100 0.149 0.000 0.800 226 P CB 0.584 32.392 31.700 0.180 0.000 0.961 227 I N 2.016 122.654 120.570 0.112 0.000 2.465 227 I HA 0.674 4.844 4.170 -0.000 0.000 0.291 227 I C 0.701 176.875 176.117 0.095 0.000 1.014 227 I CA -0.425 60.923 61.300 0.079 0.000 1.093 227 I CB 1.419 39.449 38.000 0.050 0.000 1.267 227 I HN 0.522 nan 8.210 nan 0.000 0.431 228 G N 3.499 112.351 108.800 0.085 0.000 2.704 228 G HA2 0.694 4.654 3.960 -0.000 0.000 0.293 228 G HA3 0.694 4.654 3.960 -0.000 0.000 0.293 228 G C -1.357 173.596 174.900 0.088 0.000 1.421 228 G CA -0.236 44.940 45.100 0.127 0.000 0.870 228 G HN 0.471 nan 8.290 nan 0.000 0.492 229 T N -0.523 114.073 114.554 0.070 0.000 2.864 229 T HA 0.579 4.928 4.350 -0.000 0.000 0.289 229 T C -0.091 174.599 174.700 -0.016 0.000 1.082 229 T CA -0.396 61.704 62.100 -0.000 0.000 1.009 229 T CB 2.079 70.867 68.868 -0.133 0.000 1.234 229 T HN 0.659 nan 8.240 nan 0.000 0.526 230 V N 1.363 121.130 119.914 -0.246 0.000 2.999 230 V HA 0.535 4.655 4.120 -0.000 0.000 0.307 230 V C 0.310 176.206 176.094 -0.331 0.000 1.084 230 V CA 0.312 62.289 62.300 -0.539 0.000 1.155 230 V CB 0.687 31.892 31.823 -1.029 0.000 0.975 230 V HN 1.042 nan 8.190 nan 0.000 0.490 231 A N 4.190 126.894 122.820 -0.195 0.000 2.299 231 A HA 0.537 4.856 4.320 -0.000 0.000 0.332 231 A C 0.905 178.420 177.584 -0.114 0.000 1.131 231 A CA -0.434 51.464 52.037 -0.231 0.000 0.844 231 A CB 0.572 19.517 19.000 -0.091 0.000 1.251 231 A HN 1.018 nan 8.150 nan 0.000 0.486 232 H N 0.453 119.511 119.070 -0.020 0.000 2.422 232 H HA -0.171 4.385 4.556 -0.000 0.000 0.298 232 H C 1.873 177.263 175.328 0.103 0.000 1.098 232 H CA 2.073 58.111 56.048 -0.017 0.000 1.315 232 H CB -0.043 29.685 29.762 -0.056 0.000 1.382 232 H HN 0.939 nan 8.280 nan 0.000 0.523 233 E N 0.476 120.889 120.200 0.355 0.000 2.265 233 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 233 E C 2.204 179.155 176.600 0.585 0.000 0.996 233 E CA 0.502 57.170 56.400 0.446 0.000 0.832 233 E CB -0.577 29.476 29.700 0.587 0.000 0.756 233 E HN 0.558 nan 8.360 nan 0.000 0.491 234 W N 2.052 123.556 121.300 0.340 0.000 2.352 234 W HA -0.116 4.544 4.660 -0.000 0.000 0.322 234 W C 1.298 177.987 176.519 0.283 0.000 1.208 234 W CA 1.205 58.762 57.345 0.354 0.000 1.286 234 W CB -0.302 29.267 29.460 0.181 0.000 1.167 234 W HN 0.019 nan 8.180 nan 0.000 0.469 238 V N 2.367 122.058 119.914 -0.373 0.000 2.282 238 V HA -0.110 4.010 4.120 -0.000 0.000 0.249 238 V C 3.279 179.177 176.094 -0.326 0.000 1.057 238 V CA 3.092 65.139 62.300 -0.421 0.000 1.032 238 V CB -0.924 30.665 31.823 -0.390 0.000 0.645 238 V HN 0.575 nan 8.190 nan 0.000 0.447 239 A N -0.738 121.899 122.820 -0.305 0.000 1.898 239 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 239 A C 2.441 179.662 177.584 -0.605 0.000 1.181 239 A CA 2.162 53.855 52.037 -0.575 0.000 0.620 239 A CB -0.611 17.865 19.000 -0.873 0.000 0.819 239 A HN 0.507 nan 8.150 nan 0.000 0.442 240 S N -0.384 115.078 115.700 -0.396 0.000 2.453 240 S HA 0.011 4.481 4.470 -0.000 0.000 0.231 240 S C 1.689 176.150 174.600 -0.231 0.000 1.005 240 S CA 0.838 58.888 58.200 -0.250 0.000 0.949 240 S CB -0.440 62.648 63.200 -0.186 0.000 0.774 240 S HN 0.526 nan 8.310 nan 0.000 0.510 241 I N 1.761 122.160 120.570 -0.285 0.000 2.163 241 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 241 I C 1.872 177.901 176.117 -0.147 0.000 1.085 241 I CA 1.500 62.659 61.300 -0.235 0.000 1.347 241 I CB -0.143 37.678 38.000 -0.299 0.000 1.044 241 I HN 0.324 nan 8.210 nan 0.000 0.408 242 S N -1.729 113.887 115.700 -0.140 0.000 2.780 242 S HA 0.231 4.701 4.470 -0.000 0.000 0.248 242 S C 0.387 174.946 174.600 -0.068 0.000 1.036 242 S CA -0.486 57.667 58.200 -0.080 0.000 1.061 242 S CB 0.384 63.557 63.200 -0.045 0.000 1.037 242 S HN 0.422 nan 8.310 nan 0.000 0.584 243 E N 1.002 121.130 120.200 -0.120 0.000 2.791 243 E HA -0.189 4.160 4.350 -0.000 0.000 0.271 243 E C -0.897 175.696 176.600 -0.011 0.000 1.044 243 E CA 0.688 57.066 56.400 -0.038 0.000 0.814 243 E CB -1.298 28.465 29.700 0.104 0.000 1.400 243 E HN 0.532 nan 8.360 nan 0.000 0.423 244 D N -0.253 120.075 120.400 -0.120 0.000 2.483 244 D HA 0.093 4.733 4.640 -0.000 0.000 0.220 244 D C 0.341 176.539 176.300 -0.171 0.000 1.173 244 D CA 0.014 53.980 54.000 -0.057 0.000 0.964 244 D CB -0.095 40.720 40.800 0.025 0.000 1.046 244 D HN 0.154 nan 8.370 nan 0.000 0.517 245 Y N 1.725 121.916 120.300 -0.181 0.000 2.337 245 Y HA -0.050 4.500 4.550 -0.000 0.000 0.293 245 Y C 1.963 177.719 175.900 -0.240 0.000 1.123 245 Y CA 0.155 58.084 58.100 -0.286 0.000 1.201 245 Y CB -0.024 38.167 38.460 -0.449 0.000 1.011 245 Y HN 0.333 nan 8.280 nan 0.000 0.545 246 L N -0.300 120.840 121.223 -0.139 0.000 2.079 246 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 246 L C 1.150 177.781 176.870 -0.399 0.000 1.081 246 L CA 2.203 56.843 54.840 -0.334 0.000 0.752 246 L CB -0.507 41.238 42.059 -0.524 0.000 0.896 246 L HN 0.308 nan 8.230 nan 0.000 0.433 247 H N -2.211 116.850 119.070 -0.014 0.000 2.672 247 H HA 0.413 4.969 4.556 -0.000 0.000 0.277 247 H C 1.840 177.163 175.328 -0.008 0.000 1.074 247 H CA 0.365 56.405 56.048 -0.014 0.000 1.173 247 H CB 0.207 29.963 29.762 -0.011 0.000 1.558 247 H HN 0.340 nan 8.280 nan 0.000 0.539 248 A N 1.135 123.995 122.820 0.067 0.000 1.898 248 A HA -0.192 4.127 4.320 -0.000 0.000 0.216 248 A C 2.090 179.743 177.584 0.116 0.000 1.181 248 A CA 1.449 53.525 52.037 0.065 0.000 0.620 248 A CB -0.182 18.849 19.000 0.052 0.000 0.819 248 A HN 0.340 nan 8.150 nan 0.000 0.442 249 N N -0.127 118.659 118.700 0.144 0.000 2.084 249 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 249 N C 1.766 177.277 175.510 0.001 0.000 1.030 249 N CA 1.770 54.885 53.050 0.108 0.000 0.849 249 N CB -0.294 38.250 38.487 0.095 0.000 1.012 249 N HN 0.675 nan 8.380 nan 0.000 0.423 250 K N 0.833 121.198 120.400 -0.057 0.000 2.057 250 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 250 K C 1.538 178.150 176.600 0.020 0.000 1.050 250 K CA 1.064 57.271 56.287 -0.133 0.000 0.935 250 K CB 0.076 32.512 32.500 -0.106 0.000 0.715 250 K HN 0.048 nan 8.250 nan 0.000 0.439 251 N N 0.893 119.643 118.700 0.084 0.000 2.120 251 N HA -0.084 4.655 4.740 -0.000 0.000 0.188 251 N C 0.639 176.271 175.510 0.204 0.000 1.024 251 N CA 1.072 54.201 53.050 0.132 0.000 0.852 251 N CB -0.506 38.043 38.487 0.103 0.000 1.003 251 N HN 0.301 nan 8.380 nan 0.000 0.424 255 C N 1.490 121.045 119.300 0.426 0.000 2.429 255 C HA -0.059 4.401 4.460 -0.000 0.000 0.277 255 C C 2.436 177.670 174.990 0.405 0.000 1.262 255 C CA 0.792 60.060 59.018 0.417 0.000 1.733 255 C CB -1.292 26.805 27.740 0.595 0.000 2.010 255 C HN 0.526 nan 8.230 nan 0.000 0.483 256 W N 0.675 122.195 121.300 0.367 0.000 2.355 256 W HA -0.095 4.565 4.660 -0.000 0.000 0.309 256 W C 2.137 178.697 176.519 0.068 0.000 1.206 256 W CA 1.433 58.864 57.345 0.144 0.000 1.284 256 W CB -0.536 29.088 29.460 0.274 0.000 1.145 256 W HN 0.283 nan 8.180 nan 0.000 0.502 257 I N 1.084 121.848 120.570 0.323 0.000 2.252 257 I HA -0.356 3.813 4.170 -0.000 0.000 0.245 257 I C 2.018 178.139 176.117 0.006 0.000 1.102 257 I CA 1.270 62.656 61.300 0.143 0.000 1.385 257 I CB -0.718 37.400 38.000 0.197 0.000 1.064 257 I HN -0.076 nan 8.210 nan 0.000 0.414 258 N N 0.242 118.954 118.700 0.021 0.000 2.289 258 N HA -0.123 4.616 4.740 -0.000 0.000 0.184 258 N C 1.769 177.176 175.510 -0.171 0.000 1.016 258 N CA 1.550 54.572 53.050 -0.047 0.000 0.872 258 N CB -0.481 38.003 38.487 -0.005 0.000 0.973 258 N HN 0.343 nan 8.380 nan 0.000 0.433 259 T N -0.230 114.123 114.554 -0.336 0.000 2.809 259 T HA 0.057 4.407 4.350 -0.000 0.000 0.260 259 T C 1.133 175.435 174.700 -0.663 0.000 1.039 259 T CA 0.835 62.543 62.100 -0.655 0.000 1.141 259 T CB -0.089 68.081 68.868 -1.164 0.000 0.869 259 T HN 0.130 nan 8.240 nan 0.000 0.437 260 F N 0.790 120.560 119.950 -0.299 0.000 2.720 260 F HA 0.504 5.031 4.527 -0.000 0.000 0.301 260 F C 1.454 177.129 175.800 -0.208 0.000 1.103 260 F CA -0.314 57.530 58.000 -0.260 0.000 1.291 260 F CB -0.017 38.714 39.000 -0.448 0.000 1.086 260 F HN 0.293 nan 8.300 nan 0.000 0.592 261 G N 0.357 109.136 108.800 -0.035 0.000 2.788 261 G HA2 0.165 4.124 3.960 -0.000 0.000 0.686 261 G HA3 0.165 4.124 3.960 -0.000 0.000 0.686 261 G C 0.695 175.548 174.900 -0.078 0.000 1.147 261 G CA -0.550 44.519 45.100 -0.053 0.000 0.755 261 G HN 0.430 nan 8.290 nan 0.000 0.634 262 A N 1.979 124.759 122.820 -0.068 0.000 1.908 262 A HA -0.077 4.242 4.320 -0.000 0.000 0.218 262 A C 2.343 179.859 177.584 -0.114 0.000 1.181 262 A CA 2.619 54.607 52.037 -0.082 0.000 0.627 262 A CB -0.422 18.537 19.000 -0.067 0.000 0.818 262 A HN 1.791 nan 8.150 nan 0.000 0.445 263 K N -0.851 119.486 120.400 -0.106 0.000 2.280 263 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 263 K C 0.398 176.890 176.600 -0.180 0.000 1.047 263 K CA 1.496 57.715 56.287 -0.114 0.000 0.942 263 K CB -0.259 32.191 32.500 -0.084 0.000 0.739 263 K HN 0.379 nan 8.250 nan 0.000 0.457 264 N N 0.707 119.244 118.700 -0.273 0.000 2.251 264 N HA 0.120 4.859 4.740 -0.000 0.000 0.217 264 N C 0.995 176.296 175.510 -0.349 0.000 1.124 264 N CA 0.506 53.253 53.050 -0.505 0.000 0.843 264 N CB 0.968 38.847 38.487 -1.014 0.000 1.024 264 N HN 0.321 nan 8.380 nan 0.000 0.501 265 A N 0.891 123.589 122.820 -0.203 0.000 1.933 265 A HA 0.197 4.517 4.320 -0.000 0.000 0.218 265 A C 1.509 179.122 177.584 0.048 0.000 1.175 265 A CA 1.631 53.579 52.037 -0.149 0.000 0.628 265 A CB -0.616 17.959 19.000 -0.708 0.000 0.814 265 A HN 0.419 nan 8.150 nan 0.000 0.444 266 G N -1.617 107.191 108.800 0.014 0.000 2.498 266 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.245 266 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.245 266 G C -0.212 174.862 174.900 0.289 0.000 1.204 266 G CA -0.097 45.082 45.100 0.131 0.000 0.933 266 G HN 0.818 nan 8.290 nan 0.000 0.574 267 L N 1.141 122.501 121.223 0.228 0.000 2.307 267 L HA 0.681 5.021 4.340 -0.000 0.000 0.282 267 L C 1.002 177.927 176.870 0.090 0.000 1.051 267 L CA -0.317 54.631 54.840 0.181 0.000 0.804 267 L CB 1.660 43.729 42.059 0.017 0.000 1.197 267 L HN 1.059 nan 8.230 nan 0.000 0.431 268 A N 3.390 126.153 122.820 -0.096 0.000 2.366 268 A HA 0.490 4.810 4.320 -0.000 0.000 0.272 268 A C -0.611 176.621 177.584 -0.587 0.000 1.135 268 A CA -0.411 51.290 52.037 -0.561 0.000 0.804 268 A CB 0.595 19.022 19.000 -0.954 0.000 1.064 268 A HN 0.544 nan 8.150 nan 0.000 0.499 269 L N 3.815 124.671 121.223 -0.612 0.000 2.268 269 L HA 0.362 4.701 4.340 -0.000 0.000 0.289 269 L C 1.494 177.900 176.870 -0.774 0.000 1.064 269 L CA 0.854 55.339 54.840 -0.593 0.000 0.824 269 L CB 0.754 42.495 42.059 -0.530 0.000 1.202 269 L HN 0.848 nan 8.230 nan 0.000 0.433 270 T N -1.312 112.766 114.554 -0.794 0.000 3.057 270 T HA 0.014 4.364 4.350 -0.000 0.000 0.254 270 T C 0.937 175.417 174.700 -0.366 0.000 1.094 270 T CA 0.568 62.076 62.100 -0.986 0.000 1.088 270 T CB -0.152 68.221 68.868 -0.825 0.000 0.934 270 T HN 0.624 nan 8.240 nan 0.000 0.497 271 D N 0.893 121.163 120.400 -0.217 0.000 2.339 271 D HA 0.007 4.647 4.640 -0.000 0.000 0.217 271 D C 1.355 177.592 176.300 -0.105 0.000 1.050 271 D CA 0.204 54.144 54.000 -0.100 0.000 0.856 271 D CB -0.531 40.206 40.800 -0.105 0.000 0.922 271 D HN 0.289 nan 8.370 nan 0.000 0.518 272 T N 0.399 114.866 114.554 -0.146 0.000 2.665 272 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 272 T C 0.619 175.074 174.700 -0.408 0.000 1.035 272 T CA 1.071 62.969 62.100 -0.335 0.000 1.151 272 T CB -0.256 68.325 68.868 -0.479 0.000 0.862 272 T HN 0.163 nan 8.240 nan 0.000 0.438 273 F N 1.208 121.211 119.950 0.087 0.000 2.772 273 F HA 0.552 5.079 4.527 -0.000 0.000 0.302 273 F C 1.239 177.135 175.800 0.160 0.000 1.136 273 F CA -1.155 56.922 58.000 0.128 0.000 1.322 273 F CB -0.226 38.892 39.000 0.195 0.000 0.967 273 F HN 0.296 nan 8.300 nan 0.000 0.513 274 G N 0.157 109.048 108.800 0.151 0.000 3.019 274 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.686 274 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.686 274 G C 0.636 175.638 174.900 0.170 0.000 1.056 274 G CA -0.281 44.865 45.100 0.077 0.000 0.774 274 G HN 0.148 nan 8.290 nan 0.000 0.583 275 T N 1.259 115.870 114.554 0.096 0.000 2.803 275 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 275 T C 2.045 176.819 174.700 0.122 0.000 1.052 275 T CA 2.069 64.224 62.100 0.092 0.000 1.136 275 T CB -0.251 68.669 68.868 0.087 0.000 0.864 275 T HN 0.634 nan 8.240 nan 0.000 0.467 276 D N 0.960 121.459 120.400 0.166 0.000 2.123 276 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 276 D C 1.942 178.309 176.300 0.112 0.000 0.992 276 D CA 1.262 55.351 54.000 0.148 0.000 0.833 276 D CB -0.517 40.424 40.800 0.236 0.000 0.954 276 D HN 0.443 nan 8.370 nan 0.000 0.455 277 D N -0.804 119.710 120.400 0.189 0.000 2.117 277 D HA -0.169 4.470 4.640 -0.000 0.000 0.197 277 D C 1.908 178.249 176.300 0.068 0.000 0.987 277 D CA 0.554 54.611 54.000 0.096 0.000 0.829 277 D CB -0.242 40.665 40.800 0.179 0.000 0.961 277 D HN 0.099 nan 8.370 nan 0.000 0.460 278 F N 0.820 120.760 119.950 -0.016 0.000 2.095 278 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 278 F C 1.923 177.627 175.800 -0.160 0.000 1.104 278 F CA 1.366 59.293 58.000 -0.121 0.000 1.232 278 F CB -0.250 38.620 39.000 -0.216 0.000 0.987 278 F HN 0.005 nan 8.300 nan 0.000 0.475 279 L N 0.076 121.260 121.223 -0.066 0.000 2.191 279 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 279 L C 2.292 179.103 176.870 -0.098 0.000 1.103 279 L CA 1.362 56.079 54.840 -0.205 0.000 0.769 279 L CB -0.704 41.174 42.059 -0.301 0.000 0.908 279 L HN 0.149 nan 8.230 nan 0.000 0.438 280 K N -0.027 120.330 120.400 -0.072 0.000 2.152 280 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 280 K C 1.953 178.532 176.600 -0.034 0.000 1.048 280 K CA 1.756 58.026 56.287 -0.029 0.000 0.933 280 K CB -0.124 32.352 32.500 -0.040 0.000 0.721 280 K HN 0.392 nan 8.250 nan 0.000 0.447 281 S N -0.520 115.102 115.700 -0.130 0.000 2.539 281 S HA 0.096 4.565 4.470 -0.000 0.000 0.221 281 S C 0.303 174.859 174.600 -0.072 0.000 0.987 281 S CA -0.586 57.533 58.200 -0.135 0.000 0.929 281 S CB 0.025 63.069 63.200 -0.261 0.000 0.832 281 S HN 0.110 nan 8.310 nan 0.000 0.492 282 F N 5.413 125.205 119.950 -0.263 0.000 2.605 282 F HA 0.459 4.986 4.527 -0.000 0.000 0.352 282 F C 0.561 176.457 175.800 0.160 0.000 1.236 282 F CA -1.451 56.475 58.000 -0.123 0.000 1.267 282 F CB -0.463 38.399 39.000 -0.230 0.000 1.632 282 F HN 0.273 nan 8.300 nan 0.000 0.639 283 R N 2.832 123.409 120.500 0.128 0.000 2.831 283 R HA 0.654 4.993 4.340 -0.000 0.000 0.266 283 R C -3.257 173.096 176.300 0.088 0.000 1.051 283 R CA -2.399 53.729 56.100 0.046 0.000 0.943 283 R CB 0.535 30.873 30.300 0.064 0.000 1.228 283 R HN 0.007 nan 8.270 nan 0.000 0.467 284 P HA 0.041 nan 4.420 nan 0.000 0.266 284 P C -1.819 175.458 177.300 -0.039 0.000 1.195 284 P CA -0.778 62.311 63.100 -0.019 0.000 0.768 284 P CB 0.381 32.062 31.700 -0.031 0.000 0.838 285 P HA -0.076 nan 4.420 nan 0.000 0.235 285 P C 0.816 178.023 177.300 -0.155 0.000 1.177 285 P CA 1.034 64.006 63.100 -0.213 0.000 0.785 285 P CB -0.018 31.507 31.700 -0.292 0.000 0.885 286 Y N 2.347 122.719 120.300 0.120 0.000 2.081 286 Y HA -0.228 4.322 4.550 -0.000 0.000 0.280 286 Y C 2.893 178.942 175.900 0.247 0.000 1.163 286 Y CA 2.183 60.452 58.100 0.283 0.000 1.135 286 Y CB -1.733 36.930 38.460 0.338 0.000 0.970 286 Y HN 0.079 nan 8.280 nan 0.000 0.498 287 S N -0.906 114.798 115.700 0.007 0.000 2.447 287 S HA -0.135 4.335 4.470 -0.000 0.000 0.233 287 S C 1.340 175.923 174.600 -0.028 0.000 1.006 287 S CA 1.265 59.220 58.200 -0.409 0.000 0.957 287 S CB -0.263 62.570 63.200 -0.611 0.000 0.773 287 S HN 0.408 nan 8.310 nan 0.000 0.507 288 D N 2.058 122.469 120.400 0.018 0.000 2.183 288 D HA 0.218 4.858 4.640 -0.000 0.000 0.205 288 D C 2.215 178.549 176.300 0.057 0.000 0.962 288 D CA 1.152 55.167 54.000 0.025 0.000 0.849 288 D CB -0.436 40.357 40.800 -0.012 0.000 0.978 288 D HN 0.521 nan 8.370 nan 0.000 0.488 289 A N 0.537 123.406 122.820 0.082 0.000 1.854 289 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 289 A C 0.613 178.214 177.584 0.028 0.000 1.192 289 A CA 0.628 52.677 52.037 0.020 0.000 0.611 289 A CB -0.974 18.006 19.000 -0.033 0.000 0.832 289 A HN 0.135 nan 8.150 nan 0.000 0.442 290 Y N -0.319 120.124 120.300 0.237 0.000 2.597 290 Y HA 0.183 4.733 4.550 -0.000 0.000 0.336 290 Y C 1.550 177.574 175.900 0.206 0.000 1.216 290 Y CA 0.617 58.881 58.100 0.275 0.000 1.463 290 Y CB 0.697 39.439 38.460 0.471 0.000 1.303 290 Y HN 0.147 nan 8.280 nan 0.000 0.576 291 V N -0.060 120.026 119.914 0.286 0.000 3.649 291 V HA 0.622 4.742 4.120 -0.000 0.000 0.275 291 V C 0.765 176.957 176.094 0.163 0.000 1.281 291 V CA 0.841 63.238 62.300 0.161 0.000 1.143 291 V CB -0.621 31.255 31.823 0.088 0.000 0.892 291 V HN 0.973 nan 8.190 nan 0.000 0.441 292 G N -0.205 108.771 108.800 0.294 0.000 2.344 292 G HA2 0.466 4.426 3.960 -0.000 0.000 0.282 292 G HA3 0.466 4.426 3.960 -0.000 0.000 0.282 292 G C -1.190 173.878 174.900 0.280 0.000 1.281 292 G CA 0.091 45.365 45.100 0.289 0.000 0.877 292 G HN 1.225 nan 8.290 nan 0.000 0.494 293 V N -2.433 117.570 119.914 0.149 0.000 2.962 293 V HA 0.913 5.033 4.120 -0.000 0.000 0.313 293 V C -0.256 175.776 176.094 -0.103 0.000 1.099 293 V CA -1.128 61.160 62.300 -0.020 0.000 0.971 293 V CB 1.912 33.724 31.823 -0.019 0.000 1.028 293 V HN 1.016 nan 8.190 nan 0.000 0.430 294 R N 2.519 122.895 120.500 -0.207 0.000 2.294 294 R HA 0.415 4.755 4.340 -0.000 0.000 0.319 294 R C -0.563 175.524 176.300 -0.355 0.000 0.984 294 R CA -0.496 55.446 56.100 -0.264 0.000 0.861 294 R CB 1.373 31.513 30.300 -0.266 0.000 1.104 294 R HN 0.939 nan 8.270 nan 0.000 0.451 295 Q N 3.347 122.876 119.800 -0.451 0.000 2.296 295 Q HA 0.078 4.418 4.340 -0.000 0.000 0.257 295 Q C -1.096 174.679 176.000 -0.374 0.000 0.942 295 Q CA 0.299 55.682 55.803 -0.700 0.000 0.939 295 Q CB 1.702 29.956 28.738 -0.806 0.000 1.198 295 Q HN 0.749 nan 8.270 nan 0.000 0.429 296 D N 1.480 121.681 120.400 -0.331 0.000 2.510 296 D HA 0.111 4.751 4.640 -0.000 0.000 0.234 296 D C -0.735 175.510 176.300 -0.092 0.000 1.178 296 D CA 0.364 54.291 54.000 -0.121 0.000 0.816 296 D CB 0.815 41.600 40.800 -0.024 0.000 1.143 296 D HN 0.506 nan 8.370 nan 0.000 0.526 297 S N -1.748 113.846 115.700 -0.178 0.000 2.615 297 S HA 0.729 5.199 4.470 -0.000 0.000 0.269 297 S C 0.427 174.942 174.600 -0.142 0.000 1.161 297 S CA -0.206 57.918 58.200 -0.127 0.000 0.817 297 S CB 1.474 64.606 63.200 -0.114 0.000 1.131 297 S HN 0.535 nan 8.310 nan 0.000 0.467 298 G N 0.809 109.558 108.800 -0.085 0.000 2.693 298 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.226 298 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.226 298 G C -0.875 173.999 174.900 -0.044 0.000 1.354 298 G CA -0.031 45.035 45.100 -0.056 0.000 0.873 298 G HN 1.140 nan 8.290 nan 0.000 0.562 299 D N 0.890 121.282 120.400 -0.013 0.000 2.325 299 D HA 0.369 5.009 4.640 -0.000 0.000 0.251 299 D C -0.956 175.333 176.300 -0.018 0.000 1.196 299 D CA -1.403 52.593 54.000 -0.008 0.000 0.866 299 D CB 1.280 42.092 40.800 0.019 0.000 1.101 299 D HN 0.006 nan 8.370 nan 0.000 0.476 300 P HA -0.120 nan 4.420 nan 0.000 0.218 300 P C 1.565 178.861 177.300 -0.006 0.000 1.149 300 P CA 0.401 63.395 63.100 -0.176 0.000 0.817 300 P CB 0.432 31.633 31.700 -0.832 0.000 0.785 301 V N 0.117 120.016 119.914 -0.026 0.000 2.379 301 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 301 V C 2.406 178.559 176.094 0.097 0.000 1.044 301 V CA 1.699 64.043 62.300 0.074 0.000 1.036 301 V CB -1.010 30.866 31.823 0.089 0.000 0.664 301 V HN 0.084 nan 8.190 nan 0.000 0.453 302 E N -0.433 119.816 120.200 0.080 0.000 2.077 302 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 302 E C 2.041 178.698 176.600 0.094 0.000 0.989 302 E CA 1.602 58.046 56.400 0.074 0.000 0.800 302 E CB -0.499 29.235 29.700 0.056 0.000 0.746 302 E HN 0.734 nan 8.360 nan 0.000 0.452 303 Y N 2.085 122.379 120.300 -0.009 0.000 2.114 303 Y HA -0.275 4.275 4.550 -0.000 0.000 0.282 303 Y C 2.433 178.335 175.900 0.003 0.000 1.165 303 Y CA 2.325 60.411 58.100 -0.024 0.000 1.148 303 Y CB -0.480 37.946 38.460 -0.056 0.000 0.972 303 Y HN -0.003 nan 8.280 nan 0.000 0.504 304 T N 0.528 115.175 114.554 0.155 0.000 2.746 304 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 304 T C 1.811 176.532 174.700 0.034 0.000 1.039 304 T CA 1.839 64.009 62.100 0.116 0.000 1.142 304 T CB -0.187 68.833 68.868 0.254 0.000 0.866 304 T HN 0.321 nan 8.240 nan 0.000 0.444 305 K N 0.903 121.331 120.400 0.047 0.000 2.057 305 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 305 K C 2.429 179.040 176.600 0.018 0.000 1.049 305 K CA 1.144 57.458 56.287 0.045 0.000 0.931 305 K CB -0.152 32.375 32.500 0.045 0.000 0.714 305 K HN 0.268 nan 8.250 nan 0.000 0.440 306 K N 0.942 121.314 120.400 -0.047 0.000 2.026 306 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 306 K C 2.063 178.608 176.600 -0.091 0.000 1.048 306 K CA 1.093 57.344 56.287 -0.059 0.000 0.929 306 K CB 0.064 32.490 32.500 -0.123 0.000 0.713 306 K HN -0.032 nan 8.250 nan 0.000 0.439 307 I N 1.233 121.644 120.570 -0.265 0.000 2.252 307 I HA -0.212 3.957 4.170 -0.000 0.000 0.245 307 I C 2.571 178.623 176.117 -0.108 0.000 1.102 307 I CA 1.189 62.324 61.300 -0.275 0.000 1.385 307 I CB -1.316 36.439 38.000 -0.408 0.000 1.064 307 I HN 0.305 nan 8.210 nan 0.000 0.414 308 S N 0.079 115.746 115.700 -0.054 0.000 2.359 308 S HA -0.296 4.173 4.470 -0.000 0.000 0.224 308 S C 2.243 176.800 174.600 -0.072 0.000 1.035 308 S CA 1.979 60.125 58.200 -0.091 0.000 1.018 308 S CB -0.464 62.780 63.200 0.074 0.000 0.876 308 S HN 0.608 nan 8.310 nan 0.000 0.448 309 H N -0.185 118.868 119.070 -0.027 0.000 2.352 309 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 309 H C 1.984 177.308 175.328 -0.006 0.000 1.097 309 H CA 2.606 58.658 56.048 0.007 0.000 1.311 309 H CB -0.891 28.880 29.762 0.015 0.000 1.377 309 H HN 0.680 nan 8.280 nan 0.000 0.504 310 H N -1.049 117.869 119.070 -0.254 0.000 2.293 310 H HA -0.160 4.396 4.556 -0.000 0.000 0.300 310 H C 1.647 176.816 175.328 -0.265 0.000 1.082 310 H CA 2.322 58.180 56.048 -0.316 0.000 1.308 310 H CB -0.425 29.176 29.762 -0.268 0.000 1.375 310 H HN 0.385 nan 8.280 nan 0.000 0.495 311 Y N -0.417 119.745 120.300 -0.230 0.000 2.200 311 Y HA -0.121 4.429 4.550 -0.000 0.000 0.290 311 Y C 2.601 178.355 175.900 -0.244 0.000 1.137 311 Y CA 1.907 59.826 58.100 -0.301 0.000 1.163 311 Y CB -0.496 37.731 38.460 -0.387 0.000 0.988 311 Y HN 0.505 nan 8.280 nan 0.000 0.518 312 H N -1.984 117.112 119.070 0.045 0.000 2.431 312 H HA -0.042 4.514 4.556 -0.000 0.000 0.295 312 H C 1.251 176.539 175.328 -0.066 0.000 1.038 312 H CA 0.817 56.856 56.048 -0.015 0.000 1.360 312 H CB 0.320 30.077 29.762 -0.009 0.000 1.433 312 H HN 0.186 nan 8.280 nan 0.000 0.536 313 D N 0.124 120.503 120.400 -0.035 0.000 2.202 313 D HA -0.052 4.588 4.640 -0.000 0.000 0.214 313 D C 2.279 178.457 176.300 -0.202 0.000 0.967 313 D CA 0.639 54.574 54.000 -0.108 0.000 0.871 313 D CB -0.107 40.622 40.800 -0.119 0.000 1.020 313 D HN 0.102 nan 8.370 nan 0.000 0.474 314 V N 1.066 120.756 119.914 -0.373 0.000 2.346 314 V HA -0.070 4.050 4.120 -0.000 0.000 0.244 314 V C 2.322 178.250 176.094 -0.276 0.000 1.037 314 V CA 1.040 63.133 62.300 -0.346 0.000 1.029 314 V CB -0.268 31.260 31.823 -0.492 0.000 0.663 314 V HN 0.138 nan 8.190 nan 0.000 0.454 315 L N -0.865 120.174 121.223 -0.307 0.000 2.592 315 L HA 0.170 4.510 4.340 -0.000 0.000 0.227 315 L C 0.891 177.718 176.870 -0.072 0.000 1.127 315 L CA 0.011 54.740 54.840 -0.184 0.000 0.884 315 L CB -0.189 41.766 42.059 -0.174 0.000 1.065 315 L HN 0.281 nan 8.230 nan 0.000 0.457 316 K N 0.450 120.822 120.400 -0.047 0.000 3.069 316 K HA -0.158 4.162 4.320 -0.000 0.000 0.267 316 K C -0.428 176.188 176.600 0.026 0.000 1.082 316 K CA 0.704 56.988 56.287 -0.004 0.000 0.782 316 K CB -2.085 30.403 32.500 -0.019 0.000 1.230 316 K HN 0.243 nan 8.250 nan 0.000 0.488 317 L N 0.424 121.693 121.223 0.077 0.000 2.375 317 L HA 0.388 4.728 4.340 -0.000 0.000 0.271 317 L C -1.685 175.242 176.870 0.095 0.000 1.107 317 L CA -2.353 52.538 54.840 0.086 0.000 0.806 317 L CB 0.535 42.646 42.059 0.086 0.000 1.146 317 L HN -0.151 nan 8.230 nan 0.000 0.447 318 P HA 0.051 nan 4.420 nan 0.000 0.269 318 P C -0.875 176.307 177.300 -0.198 0.000 1.215 318 P CA -0.328 62.733 63.100 -0.065 0.000 0.780 318 P CB 0.380 32.068 31.700 -0.021 0.000 0.898 319 K N 1.488 121.635 120.400 -0.421 0.000 2.485 319 K HA 0.020 4.339 4.320 -0.000 0.000 0.277 319 K C -0.080 176.379 176.600 -0.236 0.000 0.990 319 K CA 0.447 56.310 56.287 -0.706 0.000 0.994 319 K CB -0.427 31.676 32.500 -0.662 0.000 0.906 319 K HN 0.418 nan 8.250 nan 0.000 0.488 320 F N -0.053 119.891 119.950 -0.009 0.000 2.988 320 F HA -0.287 4.240 4.527 -0.000 0.000 0.287 320 F C 1.172 176.978 175.800 0.011 0.000 0.781 320 F CA 0.603 58.622 58.000 0.032 0.000 1.221 320 F CB -2.438 36.574 39.000 0.020 0.000 1.392 320 F HN 0.532 nan 8.300 nan 0.000 0.425 321 S N -1.426 114.324 115.700 0.084 0.000 2.414 321 S HA 0.025 4.495 4.470 -0.000 0.000 0.227 321 S C 1.053 175.612 174.600 -0.068 0.000 1.022 321 S CA 0.816 59.019 58.200 0.004 0.000 0.958 321 S CB 0.315 63.490 63.200 -0.042 0.000 0.797 321 S HN 0.185 nan 8.310 nan 0.000 0.493 322 K N 0.406 120.728 120.400 -0.130 0.000 2.443 322 K HA 0.546 4.865 4.320 -0.000 0.000 0.251 322 K C -0.980 175.595 176.600 -0.042 0.000 0.972 322 K CA -0.518 55.636 56.287 -0.220 0.000 0.833 322 K CB 1.754 33.764 32.500 -0.817 0.000 1.317 322 K HN 0.031 nan 8.250 nan 0.000 0.441 323 I N 2.078 122.653 120.570 0.008 0.000 2.412 323 I HA 0.395 4.565 4.170 -0.000 0.000 0.296 323 I C -0.052 176.085 176.117 0.032 0.000 0.987 323 I CA -0.824 60.501 61.300 0.042 0.000 1.180 323 I CB 1.185 39.206 38.000 0.034 0.000 1.340 323 I HN 0.281 nan 8.210 nan 0.000 0.455 324 I N 5.454 126.004 120.570 -0.034 0.000 2.339 324 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 324 I C -0.421 175.457 176.117 -0.397 0.000 0.994 324 I CA -0.461 60.709 61.300 -0.216 0.000 1.191 324 I CB 1.625 39.412 38.000 -0.356 0.000 1.343 324 I HN 0.547 nan 8.210 nan 0.000 0.458 325 C N 7.970 127.046 119.300 -0.374 0.000 2.239 325 C HA 0.456 4.916 4.460 -0.000 0.000 0.325 325 C C -0.313 174.433 174.990 -0.407 0.000 1.231 325 C CA -0.506 58.305 59.018 -0.345 0.000 1.652 325 C CB -0.851 26.769 27.740 -0.201 0.000 2.284 325 C HN 0.585 nan 8.230 nan 0.000 0.499 326 Y N 4.501 124.654 120.300 -0.244 0.000 2.365 326 Y HA 0.353 4.903 4.550 -0.000 0.000 0.340 326 Y C 1.427 177.367 175.900 0.066 0.000 1.016 326 Y CA 0.123 58.179 58.100 -0.073 0.000 1.196 326 Y CB 1.139 39.653 38.460 0.090 0.000 1.167 326 Y HN 0.798 nan 8.280 nan 0.000 0.509 327 S N -0.778 115.028 115.700 0.176 0.000 2.960 327 S HA 0.096 4.566 4.470 -0.000 0.000 0.256 327 S C -0.604 174.151 174.600 0.258 0.000 1.017 327 S CA -0.593 57.738 58.200 0.218 0.000 1.144 327 S CB 0.028 63.284 63.200 0.093 0.000 1.109 327 S HN 0.560 nan 8.310 nan 0.000 0.638 328 D N 2.252 122.773 120.400 0.201 0.000 2.467 328 D HA 0.437 5.076 4.640 -0.000 0.000 0.220 328 D C 0.051 176.443 176.300 0.153 0.000 1.103 328 D CA 0.255 54.343 54.000 0.147 0.000 0.886 328 D CB 0.586 41.432 40.800 0.077 0.000 1.025 328 D HN 0.118 nan 8.370 nan 0.000 0.514 329 S N 2.583 118.361 115.700 0.130 0.000 3.711 329 S HA -0.190 4.280 4.470 -0.000 0.000 0.374 329 S C 0.129 174.774 174.600 0.074 0.000 0.969 329 S CA -0.007 58.242 58.200 0.082 0.000 1.198 329 S CB -1.391 61.841 63.200 0.052 0.000 0.903 329 S HN 0.572 nan 8.310 nan 0.000 0.493 330 L N 1.983 123.264 121.223 0.097 0.000 2.418 330 L HA 0.503 4.843 4.340 -0.000 0.000 0.265 330 L C 0.618 177.431 176.870 -0.096 0.000 1.143 330 L CA -0.462 54.403 54.840 0.042 0.000 0.809 330 L CB 0.760 42.891 42.059 0.120 0.000 1.124 330 L HN 0.701 nan 8.230 nan 0.000 0.456 331 N N -0.012 118.574 118.700 -0.190 0.000 2.761 331 N HA 0.281 5.021 4.740 -0.000 0.000 0.283 331 N C 0.136 175.424 175.510 -0.371 0.000 1.377 331 N CA -0.947 51.929 53.050 -0.290 0.000 0.791 331 N CB 0.842 39.186 38.487 -0.240 0.000 1.540 331 N HN 0.111 nan 8.380 nan 0.000 0.539 332 V N 0.182 119.852 119.914 -0.408 0.000 2.343 332 V HA -0.171 3.948 4.120 -0.000 0.000 0.247 332 V C 2.069 177.917 176.094 -0.411 0.000 1.051 332 V CA 1.923 63.959 62.300 -0.440 0.000 1.036 332 V CB -0.911 30.672 31.823 -0.400 0.000 0.654 332 V HN 0.685 nan 8.190 nan 0.000 0.451 333 E N -0.137 119.859 120.200 -0.341 0.000 2.077 333 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 333 E C 2.326 178.671 176.600 -0.425 0.000 0.989 333 E CA 1.220 57.428 56.400 -0.320 0.000 0.800 333 E CB -0.119 29.439 29.700 -0.236 0.000 0.746 333 E HN 0.553 nan 8.360 nan 0.000 0.452 334 K N 0.451 120.567 120.400 -0.474 0.000 2.032 334 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 334 K C 2.209 178.229 176.600 -0.966 0.000 1.048 334 K CA 1.154 56.976 56.287 -0.775 0.000 0.927 334 K CB -0.203 31.930 32.500 -0.612 0.000 0.712 334 K HN 0.059 nan 8.250 nan 0.000 0.441 335 A N 1.580 123.974 122.820 -0.710 0.000 1.892 335 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 335 A C 2.159 179.218 177.584 -0.876 0.000 1.188 335 A CA 1.616 53.069 52.037 -0.974 0.000 0.631 335 A CB -0.747 17.593 19.000 -1.100 0.000 0.822 335 A HN 0.213 nan 8.150 nan 0.000 0.447 336 I N -0.647 119.525 120.570 -0.663 0.000 2.179 336 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 336 I C 2.657 178.365 176.117 -0.682 0.000 1.088 336 I CA 1.834 62.783 61.300 -0.585 0.000 1.357 336 I CB -0.793 36.940 38.000 -0.444 0.000 1.051 336 I HN 0.279 nan 8.210 nan 0.000 0.409 337 T N 0.176 114.406 114.554 -0.541 0.000 2.665 337 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 337 T C 1.775 176.403 174.700 -0.121 0.000 1.035 337 T CA 1.660 63.555 62.100 -0.340 0.000 1.151 337 T CB -0.403 68.273 68.868 -0.321 0.000 0.862 337 T HN 0.206 nan 8.240 nan 0.000 0.438 338 Y N 1.172 121.344 120.300 -0.213 0.000 2.293 338 Y HA 0.035 4.585 4.550 -0.000 0.000 0.291 338 Y C 2.940 178.795 175.900 -0.075 0.000 1.137 338 Y CA 0.044 57.989 58.100 -0.259 0.000 1.202 338 Y CB -1.345 36.745 38.460 -0.616 0.000 0.990 338 Y HN 0.225 nan 8.280 nan 0.000 0.537 339 S N -0.632 115.179 115.700 0.184 0.000 2.382 339 S HA -0.218 4.252 4.470 -0.000 0.000 0.228 339 S C 1.748 176.517 174.600 0.282 0.000 1.027 339 S CA 1.570 59.952 58.200 0.303 0.000 0.991 339 S CB -0.495 62.804 63.200 0.166 0.000 0.823 339 S HN 0.656 nan 8.310 nan 0.000 0.469 340 H N 0.450 119.611 119.070 0.152 0.000 2.321 340 H HA 0.043 4.599 4.556 -0.000 0.000 0.300 340 H C 2.617 178.044 175.328 0.165 0.000 1.087 340 H CA 0.966 57.095 56.048 0.135 0.000 1.319 340 H CB -0.262 29.550 29.762 0.084 0.000 1.379 340 H HN 0.573 nan 8.280 nan 0.000 0.501 341 A N 1.323 124.326 122.820 0.304 0.000 1.902 341 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 341 A C 2.567 180.313 177.584 0.270 0.000 1.181 341 A CA 1.454 53.641 52.037 0.250 0.000 0.623 341 A CB -0.956 18.179 19.000 0.226 0.000 0.818 341 A HN 0.480 nan 8.150 nan 0.000 0.443 342 A N -0.118 122.898 122.820 0.326 0.000 1.883 342 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 342 A C 2.150 179.941 177.584 0.345 0.000 1.186 342 A CA 2.159 54.412 52.037 0.360 0.000 0.624 342 A CB -0.513 18.749 19.000 0.437 0.000 0.822 342 A HN 0.579 nan 8.150 nan 0.000 0.444 343 K N -0.280 120.346 120.400 0.377 0.000 2.057 343 K HA -0.215 4.104 4.320 -0.000 0.000 0.207 343 K C 2.074 178.884 176.600 0.350 0.000 1.049 343 K CA 1.724 58.277 56.287 0.444 0.000 0.931 343 K CB -0.220 32.483 32.500 0.338 0.000 0.714 343 K HN 0.605 nan 8.250 nan 0.000 0.440 344 E N 0.150 120.498 120.200 0.247 0.000 2.118 344 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 344 E C 0.732 177.413 176.600 0.134 0.000 0.992 344 E CA 1.137 57.641 56.400 0.173 0.000 0.804 344 E CB 0.109 29.899 29.700 0.149 0.000 0.741 344 E HN 0.338 nan 8.360 nan 0.000 0.458 345 N N 0.057 118.839 118.700 0.137 0.000 2.251 345 N HA 0.112 4.852 4.740 -0.000 0.000 0.217 345 N C 0.161 175.690 175.510 0.032 0.000 1.124 345 N CA 0.689 53.800 53.050 0.102 0.000 0.843 345 N CB 1.099 39.666 38.487 0.134 0.000 1.024 345 N HN 0.246 nan 8.380 nan 0.000 0.501 349 A N 0.975 123.923 122.820 0.213 0.000 2.355 349 A HA 0.975 5.294 4.320 -0.000 0.000 0.317 349 A C -0.378 177.223 177.584 0.029 0.000 1.094 349 A CA -0.227 51.897 52.037 0.145 0.000 0.764 349 A CB 1.745 20.935 19.000 0.318 0.000 1.230 349 A HN 0.693 nan 8.150 nan 0.000 0.448 350 T N -1.455 112.973 114.554 -0.211 0.000 2.887 350 T HA 0.856 5.206 4.350 -0.000 0.000 0.292 350 T C -0.938 173.426 174.700 -0.561 0.000 1.087 350 T CA -0.619 61.389 62.100 -0.152 0.000 1.009 350 T CB 1.145 70.012 68.868 -0.003 0.000 1.203 350 T HN 0.447 nan 8.240 nan 0.000 0.518 351 F N -0.586 119.518 119.950 0.256 0.000 2.581 351 F HA 0.667 5.194 4.527 -0.000 0.000 0.311 351 F C 0.485 176.424 175.800 0.232 0.000 1.113 351 F CA -0.814 57.348 58.000 0.271 0.000 0.935 351 F CB 2.588 41.751 39.000 0.271 0.000 1.232 351 F HN 1.041 nan 8.300 nan 0.000 0.445 352 G N 3.481 112.467 108.800 0.311 0.000 2.384 352 G HA2 0.666 4.625 3.960 -0.000 0.000 0.316 352 G HA3 0.666 4.625 3.960 -0.000 0.000 0.316 352 G C -1.037 174.132 174.900 0.449 0.000 1.160 352 G CA -0.464 44.793 45.100 0.261 0.000 0.936 352 G HN 0.580 nan 8.290 nan 0.000 0.455 353 I N 3.408 124.280 120.570 0.503 0.000 2.354 353 I HA 0.376 4.546 4.170 -0.000 0.000 0.286 353 I C 1.098 177.496 176.117 0.469 0.000 1.007 353 I CA -0.542 60.988 61.300 0.384 0.000 1.167 353 I CB 1.842 39.955 38.000 0.189 0.000 1.320 353 I HN 0.581 nan 8.210 nan 0.000 0.458 354 G N 3.029 112.023 108.800 0.323 0.000 2.766 354 G HA2 0.006 3.966 3.960 -0.000 0.000 0.206 354 G HA3 0.006 3.966 3.960 -0.000 0.000 0.206 354 G C 1.047 176.033 174.900 0.142 0.000 2.072 354 G CA 0.373 45.602 45.100 0.216 0.000 0.798 354 G HN 0.425 nan 8.290 nan 0.000 0.703 355 T N 1.389 115.975 114.554 0.053 0.000 2.778 355 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 355 T C 2.108 176.820 174.700 0.020 0.000 1.050 355 T CA 1.410 63.532 62.100 0.036 0.000 1.137 355 T CB -0.343 68.531 68.868 0.011 0.000 0.860 355 T HN 0.409 nan 8.240 nan 0.000 0.468 356 N N -0.005 118.677 118.700 -0.031 0.000 2.223 356 N HA -0.108 4.632 4.740 -0.000 0.000 0.185 356 N C 1.468 176.895 175.510 -0.140 0.000 1.016 356 N CA 0.986 53.960 53.050 -0.127 0.000 0.863 356 N CB -0.162 38.187 38.487 -0.230 0.000 0.983 356 N HN 0.281 nan 8.380 nan 0.000 0.429 357 F N 1.039 120.967 119.950 -0.037 0.000 2.118 357 F HA -0.035 4.492 4.527 -0.000 0.000 0.293 357 F C 2.724 178.498 175.800 -0.044 0.000 1.102 357 F CA 1.655 59.626 58.000 -0.049 0.000 1.247 357 F CB -0.810 38.184 39.000 -0.010 0.000 1.017 357 F HN 0.105 nan 8.300 nan 0.000 0.475 358 T N -3.773 110.904 114.554 0.205 0.000 3.060 358 T HA 0.121 4.471 4.350 -0.000 0.000 0.249 358 T C 0.697 175.497 174.700 0.166 0.000 1.079 358 T CA 0.222 62.415 62.100 0.155 0.000 1.013 358 T CB -0.145 68.804 68.868 0.136 0.000 0.975 358 T HN 0.012 nan 8.240 nan 0.000 0.518 359 N N 1.527 120.299 118.700 0.120 0.000 2.651 359 N HA 0.185 4.925 4.740 -0.000 0.000 0.277 359 N C -2.037 173.532 175.510 0.098 0.000 1.787 359 N CA -0.142 52.981 53.050 0.121 0.000 0.818 359 N CB 0.889 39.364 38.487 -0.021 0.000 1.316 359 N HN 0.233 nan 8.380 nan 0.000 0.503 360 D N 0.830 121.249 120.400 0.031 0.000 2.458 360 D HA 0.299 4.938 4.640 -0.000 0.000 0.258 360 D C -1.138 174.989 176.300 -0.288 0.000 1.134 360 D CA -0.070 53.869 54.000 -0.102 0.000 0.915 360 D CB -0.188 40.515 40.800 -0.161 0.000 1.028 360 D HN 0.041 nan 8.370 nan 0.000 0.508 361 F N 1.776 121.631 119.950 -0.159 0.000 2.563 361 F HA 0.535 5.061 4.527 -0.001 0.000 0.316 361 F C 0.785 176.541 175.800 -0.074 0.000 1.076 361 F CA -0.968 56.952 58.000 -0.134 0.000 0.921 361 F CB 1.542 40.383 39.000 -0.265 0.000 1.209 361 F HN -0.111 nan 8.300 nan 0.000 0.462 362 R N 1.217 121.799 120.500 0.137 0.000 2.674 362 R HA 0.444 4.784 4.340 -0.000 0.000 0.266 362 R C -0.505 175.890 176.300 0.159 0.000 1.016 362 R CA -1.069 55.094 56.100 0.105 0.000 1.062 362 R CB 1.148 31.481 30.300 0.055 0.000 1.142 362 R HN 0.605 nan 8.270 nan 0.000 0.517 363 K N 1.399 121.871 120.400 0.122 0.000 2.295 363 K HA 0.026 4.346 4.320 -0.000 0.000 0.270 363 K C 1.114 177.779 176.600 0.108 0.000 1.011 363 K CA 0.029 56.395 56.287 0.132 0.000 0.953 363 K CB 0.933 33.490 32.500 0.096 0.000 0.956 363 K HN 0.422 nan 8.250 nan 0.000 0.477 364 K N 1.402 121.865 120.400 0.104 0.000 2.103 364 K HA -0.135 4.184 4.320 -0.000 0.000 0.204 364 K C 1.905 178.526 176.600 0.035 0.000 1.052 364 K CA 1.699 58.020 56.287 0.057 0.000 0.945 364 K CB 0.083 32.592 32.500 0.016 0.000 0.722 364 K HN 0.654 nan 8.250 nan 0.000 0.443 365 S N -0.022 115.700 115.700 0.036 0.000 2.402 365 S HA -0.077 4.393 4.470 -0.000 0.000 0.229 365 S C 0.457 175.072 174.600 0.025 0.000 1.021 365 S CA 0.618 58.833 58.200 0.025 0.000 0.974 365 S CB 0.004 63.219 63.200 0.025 0.000 0.800 365 S HN 0.296 nan 8.310 nan 0.000 0.484 366 E N 1.375 121.595 120.200 0.034 0.000 2.731 366 E HA 0.270 4.620 4.350 -0.000 0.000 0.248 366 E C -2.540 174.080 176.600 0.033 0.000 1.084 366 E CA -1.994 54.423 56.400 0.029 0.000 0.776 366 E CB 1.826 31.543 29.700 0.028 0.000 1.404 366 E HN 0.208 nan 8.360 nan 0.000 0.395 367 P HA -0.173 nan 4.420 nan 0.000 0.226 367 P C 0.908 178.219 177.300 0.018 0.000 1.146 367 P CA 0.970 64.087 63.100 0.027 0.000 0.773 367 P CB 0.344 32.055 31.700 0.019 0.000 0.772 368 Q N -1.301 118.507 119.800 0.014 0.000 2.392 368 Q HA 0.121 4.461 4.340 -0.000 0.000 0.203 368 Q C 0.373 176.379 176.000 0.009 0.000 0.917 368 Q CA 0.214 56.021 55.803 0.006 0.000 0.939 368 Q CB 0.179 28.919 28.738 0.002 0.000 1.063 368 Q HN 0.172 nan 8.270 nan 0.000 0.516 369 V N 1.695 121.621 119.914 0.020 0.000 2.481 369 V HA 0.200 4.319 4.120 -0.000 0.000 0.286 369 V C 0.412 176.527 176.094 0.035 0.000 1.042 369 V CA -0.890 61.424 62.300 0.025 0.000 0.928 369 V CB 1.759 33.600 31.823 0.030 0.000 0.986 369 V HN 0.018 nan 8.190 nan 0.000 0.462 370 K N 2.384 122.801 120.400 0.028 0.000 2.448 370 K HA 0.120 4.440 4.320 -0.000 0.000 0.278 370 K C 0.265 176.901 176.600 0.059 0.000 1.009 370 K CA 0.123 56.430 56.287 0.034 0.000 0.995 370 K CB 0.532 33.042 32.500 0.018 0.000 0.917 370 K HN 0.730 nan 8.250 nan 0.000 0.481 371 S N 4.236 119.981 115.700 0.075 0.000 2.399 371 S HA 0.079 4.549 4.470 -0.000 0.000 0.301 371 S C -0.564 174.078 174.600 0.071 0.000 1.093 371 S CA -0.791 57.465 58.200 0.093 0.000 1.077 371 S CB 0.406 63.658 63.200 0.086 0.000 0.980 371 S HN 0.485 nan 8.310 nan 0.000 0.494 372 E N 5.206 125.472 120.200 0.109 0.000 2.376 372 E HA 0.218 4.568 4.350 -0.000 0.000 0.266 372 E C -2.180 174.518 176.600 0.165 0.000 1.009 372 E CA -1.739 54.716 56.400 0.092 0.000 0.902 372 E CB 0.305 30.048 29.700 0.072 0.000 0.972 372 E HN 0.494 nan 8.360 nan 0.000 0.439 373 P HA 0.028 nan 4.420 nan 0.000 0.272 373 P C -0.313 177.048 177.300 0.102 0.000 1.230 373 P CA -0.553 62.640 63.100 0.154 0.000 0.788 373 P CB 0.444 32.171 31.700 0.046 0.000 0.949 374 L N 2.735 124.013 121.223 0.091 0.000 2.313 374 L HA 0.236 4.575 4.340 -0.000 0.000 0.282 374 L C 0.288 177.149 176.870 -0.014 0.000 1.092 374 L CA 0.054 54.826 54.840 -0.113 0.000 0.831 374 L CB -0.549 41.380 42.059 -0.216 0.000 1.159 374 L HN 0.224 nan 8.230 nan 0.000 0.442 375 N N 6.489 125.165 118.700 -0.040 0.000 2.868 375 N HA 0.238 4.978 4.740 -0.000 0.000 0.252 375 N C -0.951 174.537 175.510 -0.036 0.000 1.130 375 N CA -0.317 52.720 53.050 -0.023 0.000 1.026 375 N CB -0.349 38.119 38.487 -0.032 0.000 1.335 375 N HN 0.582 nan 8.380 nan 0.000 0.516 376 I N -0.434 120.134 120.570 -0.003 0.000 2.693 376 I HA 0.745 4.915 4.170 -0.000 0.000 0.303 376 I C -0.194 175.921 176.117 -0.004 0.000 1.025 376 I CA -1.252 60.026 61.300 -0.036 0.000 1.086 376 I CB 1.924 39.989 38.000 0.109 0.000 1.268 376 I HN -0.026 nan 8.210 nan 0.000 0.440 377 V N 2.472 122.351 119.914 -0.058 0.000 3.078 377 V HA 0.656 4.775 4.120 -0.000 0.000 0.311 377 V C -0.913 175.221 176.094 0.066 0.000 1.138 377 V CA -0.743 61.572 62.300 0.025 0.000 1.007 377 V CB 2.174 34.006 31.823 0.016 0.000 1.045 377 V HN 0.788 nan 8.190 nan 0.000 0.432 378 I N 3.133 123.789 120.570 0.144 0.000 2.476 378 I HA 0.480 4.650 4.170 -0.000 0.000 0.281 378 I C -0.318 175.957 176.117 0.263 0.000 1.040 378 I CA -0.488 60.931 61.300 0.198 0.000 1.094 378 I CB 1.655 39.761 38.000 0.176 0.000 1.219 378 I HN 0.886 nan 8.210 nan 0.000 0.450 379 K N 5.935 126.492 120.400 0.262 0.000 2.203 379 K HA 0.572 4.891 4.320 -0.000 0.000 0.251 379 K C -0.829 175.918 176.600 0.244 0.000 0.944 379 K CA -0.975 55.464 56.287 0.253 0.000 0.829 379 K CB 2.727 35.302 32.500 0.126 0.000 1.125 379 K HN 0.298 nan 8.250 nan 0.000 0.430 380 L N 3.349 124.657 121.223 0.141 0.000 2.462 380 L HA 0.036 4.375 4.340 -0.000 0.000 0.272 380 L C 0.327 177.130 176.870 -0.111 0.000 1.166 380 L CA 0.180 54.886 54.840 -0.223 0.000 0.880 380 L CB 0.486 42.409 42.059 -0.227 0.000 1.142 380 L HN 0.942 nan 8.230 nan 0.000 0.473 381 L N 3.379 124.516 121.223 -0.143 0.000 2.467 381 L HA 0.442 4.782 4.340 -0.000 0.000 0.213 381 L C 0.315 177.151 176.870 -0.056 0.000 1.053 381 L CA 0.453 55.265 54.840 -0.046 0.000 0.847 381 L CB 0.240 42.297 42.059 -0.004 0.000 1.075 381 L HN 0.774 nan 8.230 nan 0.000 0.479 382 E N -1.008 119.103 120.200 -0.148 0.000 2.366 382 E HA 0.542 4.891 4.350 -0.000 0.000 0.278 382 E C -1.824 174.625 176.600 -0.251 0.000 0.923 382 E CA -0.645 55.660 56.400 -0.158 0.000 0.761 382 E CB 2.450 32.074 29.700 -0.126 0.000 1.231 382 E HN -0.185 nan 8.360 nan 0.000 0.443 383 V N 4.035 123.800 119.914 -0.247 0.000 2.524 383 V HA 0.264 4.384 4.120 -0.000 0.000 0.297 383 V C -0.394 175.574 176.094 -0.210 0.000 1.035 383 V CA -0.978 61.139 62.300 -0.305 0.000 0.867 383 V CB 1.520 33.095 31.823 -0.412 0.000 1.004 383 V HN 0.861 nan 8.190 nan 0.000 0.426 384 N N 3.793 122.396 118.700 -0.161 0.000 2.716 384 N HA -0.224 4.515 4.740 -0.000 0.000 0.250 384 N C 1.280 176.726 175.510 -0.107 0.000 1.033 384 N CA 1.905 54.892 53.050 -0.105 0.000 0.727 384 N CB -1.012 37.419 38.487 -0.094 0.000 0.950 384 N HN 1.604 nan 8.380 nan 0.000 0.541 385 G N -2.078 106.649 108.800 -0.122 0.000 2.205 385 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.261 385 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.261 385 G C 0.090 174.870 174.900 -0.200 0.000 0.980 385 G CA 0.400 45.418 45.100 -0.137 0.000 0.632 385 G HN 0.530 nan 8.290 nan 0.000 0.533 386 N N 0.873 119.462 118.700 -0.185 0.000 2.509 386 N HA 0.371 5.111 4.740 -0.000 0.000 0.287 386 N C -0.052 175.344 175.510 -0.189 0.000 1.121 386 N CA -0.442 52.495 53.050 -0.189 0.000 0.977 386 N CB 0.407 38.835 38.487 -0.099 0.000 1.167 386 N HN 0.257 nan 8.380 nan 0.000 0.476 387 H N 0.362 119.419 119.070 -0.023 0.000 2.848 387 H HA 0.196 4.752 4.556 -0.000 0.000 0.341 387 H C -0.021 175.313 175.328 0.009 0.000 1.060 387 H CA 0.006 56.044 56.048 -0.016 0.000 1.444 387 H CB 0.570 30.327 29.762 -0.008 0.000 1.446 387 H HN 0.493 nan 8.280 nan 0.000 0.583 388 A N 4.494 127.382 122.820 0.114 0.000 2.292 388 A HA 0.593 4.913 4.320 -0.000 0.000 0.319 388 A C 0.205 177.867 177.584 0.129 0.000 1.206 388 A CA -0.609 51.481 52.037 0.088 0.000 0.835 388 A CB 0.223 19.206 19.000 -0.029 0.000 1.164 388 A HN 0.733 nan 8.150 nan 0.000 0.505 389 I N -1.176 119.522 120.570 0.214 0.000 3.074 389 I HA 0.809 4.979 4.170 -0.000 0.000 0.310 389 I C -0.834 175.441 176.117 0.263 0.000 1.153 389 I CA -1.041 60.367 61.300 0.180 0.000 0.993 389 I CB 2.390 40.460 38.000 0.118 0.000 1.237 389 I HN 0.544 nan 8.210 nan 0.000 0.443 390 K N 2.900 123.377 120.400 0.128 0.000 2.482 390 K HA 0.595 4.914 4.320 -0.000 0.000 0.251 390 K C -0.737 175.882 176.600 0.032 0.000 0.936 390 K CA -0.642 55.673 56.287 0.047 0.000 0.791 390 K CB 2.333 34.755 32.500 -0.130 0.000 1.213 390 K HN 0.848 nan 8.250 nan 0.000 0.428 391 I N 1.593 122.205 120.570 0.070 0.000 2.556 391 I HA -0.075 4.095 4.170 -0.000 0.000 0.251 391 I C 0.344 176.407 176.117 -0.089 0.000 1.105 391 I CA 0.746 62.051 61.300 0.009 0.000 1.436 391 I CB 0.083 38.122 38.000 0.065 0.000 1.139 391 I HN 0.984 nan 8.210 nan 0.000 0.438 392 S N 0.905 116.531 115.700 -0.122 0.000 3.918 392 S HA -0.237 4.233 4.470 -0.000 0.000 0.653 392 S C 0.157 174.678 174.600 -0.131 0.000 1.661 392 S CA 0.477 58.585 58.200 -0.153 0.000 1.805 392 S CB -0.925 62.178 63.200 -0.161 0.000 0.331 392 S HN 0.360 nan 8.310 nan 0.000 1.611 393 D N 0.860 121.191 120.400 -0.115 0.000 2.350 393 D HA 0.196 4.836 4.640 -0.000 0.000 0.213 393 D C 0.506 176.754 176.300 -0.087 0.000 1.031 393 D CA 0.280 54.225 54.000 -0.092 0.000 0.861 393 D CB -0.359 40.412 40.800 -0.048 0.000 0.926 393 D HN 0.494 nan 8.370 nan 0.000 0.520 394 N N 1.091 119.737 118.700 -0.091 0.000 2.719 394 N HA 0.048 4.788 4.740 -0.000 0.000 0.243 394 N C 1.338 176.794 175.510 -0.090 0.000 1.104 394 N CA -0.068 52.937 53.050 -0.076 0.000 0.981 394 N CB 0.404 38.852 38.487 -0.066 0.000 1.290 394 N HN 0.025 nan 8.380 nan 0.000 0.513 395 L N 2.034 123.197 121.223 -0.101 0.000 2.127 395 L HA 0.037 4.377 4.340 -0.000 0.000 0.211 395 L C 1.948 178.752 176.870 -0.110 0.000 1.089 395 L CA 2.270 57.028 54.840 -0.136 0.000 0.757 395 L CB -1.286 nan 42.059 nan 0.000 0.899 395 L HN 0.555 nan 8.230 nan 0.000 0.434 396 G N -1.445 107.308 108.800 -0.079 0.000 3.284 396 G HA2 0.311 4.271 3.960 -0.000 0.000 0.236 396 G HA3 0.311 4.271 3.960 -0.000 0.000 0.236 396 G C 0.677 175.542 174.900 -0.059 0.000 1.158 396 G CA 0.687 45.749 45.100 -0.064 0.000 0.774 396 G HN 0.429 nan 8.290 nan 0.000 0.545 397 K N 0.776 121.136 120.400 -0.066 0.000 2.484 397 K HA 0.393 4.713 4.320 -0.000 0.000 0.226 397 K C -0.258 176.299 176.600 -0.072 0.000 1.031 397 K CA -0.750 55.501 56.287 -0.062 0.000 1.026 397 K CB -0.625 31.841 32.500 -0.056 0.000 1.412 397 K HN 0.562 nan 8.250 nan 0.000 0.492 401 D N 0.494 120.784 120.400 -0.183 0.000 2.502 401 D HA 0.261 4.901 4.640 -0.000 0.000 0.249 401 D C -0.905 175.259 176.300 -0.227 0.000 1.188 401 D CA -0.724 53.077 54.000 -0.333 0.000 0.890 401 D CB 1.346 41.638 40.800 -0.847 0.000 1.140 401 D HN -0.018 nan 8.370 nan 0.000 0.505 402 P HA -0.209 nan 4.420 nan 0.000 0.216 402 P C 0.958 178.184 177.300 -0.123 0.000 1.153 402 P CA 1.752 64.780 63.100 -0.120 0.000 0.858 402 P CB 0.065 31.709 31.700 -0.092 0.000 0.789 403 A N -1.085 121.653 122.820 -0.136 0.000 1.902 403 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 403 A C 2.243 179.752 177.584 -0.124 0.000 1.181 403 A CA 2.445 54.415 52.037 -0.111 0.000 0.623 403 A CB -1.839 17.105 19.000 -0.094 0.000 0.818 403 A HN 0.171 nan 8.150 nan 0.000 0.443 404 T N -0.429 114.029 114.554 -0.159 0.000 2.777 404 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 404 T C 1.889 176.463 174.700 -0.210 0.000 1.040 404 T CA 1.486 63.487 62.100 -0.164 0.000 1.141 404 T CB -0.411 68.379 68.868 -0.130 0.000 0.868 404 T HN 0.149 nan 8.240 nan 0.000 0.444 405 V N 1.697 121.510 119.914 -0.169 0.000 2.295 405 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 405 V C 2.519 178.533 176.094 -0.133 0.000 1.049 405 V CA 1.827 64.040 62.300 -0.146 0.000 1.024 405 V CB -0.569 31.195 31.823 -0.098 0.000 0.648 405 V HN 0.454 nan 8.190 nan 0.000 0.447 406 K N 0.289 120.623 120.400 -0.111 0.000 2.020 406 K HA -0.277 4.043 4.320 -0.000 0.000 0.212 406 K C 2.390 178.929 176.600 -0.101 0.000 1.050 406 K CA 2.152 58.386 56.287 -0.088 0.000 0.929 406 K CB -0.260 32.195 32.500 -0.074 0.000 0.714 406 K HN 0.306 nan 8.250 nan 0.000 0.443 407 R N 0.184 120.606 120.500 -0.130 0.000 2.091 407 R HA -0.126 4.213 4.340 -0.000 0.000 0.238 407 R C 2.078 178.262 176.300 -0.193 0.000 1.136 407 R CA 1.711 57.725 56.100 -0.142 0.000 0.959 407 R CB -0.181 30.034 30.300 -0.142 0.000 0.856 407 R HN 0.120 nan 8.270 nan 0.000 0.437 408 V N 1.114 120.852 119.914 -0.293 0.000 2.307 408 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 408 V C 2.139 178.125 176.094 -0.179 0.000 1.045 408 V CA 1.881 63.942 62.300 -0.399 0.000 1.024 408 V CB -0.401 30.984 31.823 -0.730 0.000 0.651 408 V HN 0.357 nan 8.190 nan 0.000 0.449 409 K N -0.124 120.235 120.400 -0.069 0.000 2.103 409 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 409 K C 2.120 178.740 176.600 0.032 0.000 1.048 409 K CA 1.841 58.190 56.287 0.103 0.000 0.930 409 K CB -0.161 32.390 32.500 0.085 0.000 0.716 409 K HN 0.594 nan 8.250 nan 0.000 0.444 410 E N 0.605 120.779 120.200 -0.043 0.000 2.028 410 E HA -0.174 4.175 4.350 -0.000 0.000 0.191 410 E C 1.933 178.476 176.600 -0.095 0.000 0.988 410 E CA 1.077 57.441 56.400 -0.060 0.000 0.799 410 E CB 0.030 29.693 29.700 -0.062 0.000 0.755 410 E HN 0.316 nan 8.360 nan 0.000 0.447 411 E N 0.627 120.756 120.200 -0.118 0.000 2.160 411 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 411 E C 1.758 178.262 176.600 -0.159 0.000 0.991 411 E CA 0.769 57.090 56.400 -0.131 0.000 0.810 411 E CB 0.005 29.622 29.700 -0.138 0.000 0.742 411 E HN 0.242 nan 8.360 nan 0.000 0.466 412 L N -0.489 120.621 121.223 -0.189 0.000 2.592 412 L HA 0.186 4.526 4.340 -0.000 0.000 0.227 412 L C 1.249 177.844 176.870 -0.457 0.000 1.127 412 L CA 0.246 54.911 54.840 -0.292 0.000 0.884 412 L CB -0.008 41.894 42.059 -0.263 0.000 1.065 412 L HN 0.288 nan 8.230 nan 0.000 0.457 413 G N -0.641 107.979 108.800 -0.300 0.000 2.155 413 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.257 413 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.257 413 G C 0.411 175.157 174.900 -0.256 0.000 0.983 413 G CA 0.405 45.352 45.100 -0.254 0.000 0.676 413 G HN 0.352 nan 8.290 nan 0.000 0.528 414 Y N 0.737 121.018 120.300 -0.031 0.000 2.439 414 Y HA 0.271 4.821 4.550 -0.000 0.000 0.292 414 Y C 1.975 177.858 175.900 -0.027 0.000 1.130 414 Y CA 1.548 59.633 58.100 -0.023 0.000 1.254 414 Y CB 0.221 38.668 38.460 -0.021 0.000 1.000 414 Y HN 0.304 nan 8.280 nan 0.000 0.554 415 T N 0.000 114.606 114.554 0.087 0.000 3.816 415 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 415 T CA 0.000 62.126 62.100 0.043 0.000 1.349 415 T CB 0.000 68.893 68.868 0.042 0.000 0.612 415 T HN 0.000 nan 8.240 nan 0.000 0.658