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 1vcn_1_A DATA FIRST_RESID 11 DATA SEQUENCE PRKYVFITGG VVSSLGKGIL TSSLGALLRA RGYRVTAIKI DPYVNVDAGT DATA SEQUENCE MXXXXXGEVF VTADGAETDL DIGHYERFLD MDLSRGNNLT TGQVYLSVIQ DATA SEQUENCE KERRGEYLSQ TVQVIPHITD EIKERIRKVA EEQKAEIVVV EVGGTVGDIE DATA SEQUENCE SLPFLEAIRQ FRFDEGEGNT LYLHLTLVPY LETSEEFKTK PTQHSVATLR DATA SEQUENCE GVGIQPDILV LRSARPVPEE VRRKVALFTN VRPGHVFSSP TVXHLYEVPL DATA SEQUENCE LLEEQGLGRA VERALGLEAV IPNLSFWQEA VRVLXHPERT VKIAIAGKXX DATA SEQUENCE XXPDAYLSLL EALRHAGIKN RARVEVKWVD AXXXXAADLD EAFRDVSGIL DATA SEQUENCE VPGGXXVRGI EGKVRAAQYA RERKIPYLGI CLGLQIAVIE FARNVAGLKG DATA SEQUENCE ANSTEFDPHT PHPVIDLMXX XXXXXXXXXT MRLGDWPMRI KPGTLLHRLY DATA SEQUENCE GKEEVLERHR HRYEVNPLYV DGLERAGLVV SATTPGMXXX GAGLVEAIEL DATA SEQUENCE KDHPFFLGLQ SHPEFKSRPM RPSPPFVGFV EAALAYQ 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.294 177.300 -0.009 0.000 1.155 11 P CA 0.000 63.110 63.100 0.017 0.000 0.800 11 P CB 0.000 31.717 31.700 0.028 0.000 0.726 12 R N 2.242 122.733 120.500 -0.016 0.000 2.537 12 R HA 0.303 4.644 4.340 0.002 0.000 0.280 12 R C -0.091 176.101 176.300 -0.180 0.000 1.058 12 R CA -0.227 55.789 56.100 -0.139 0.000 1.057 12 R CB 0.577 30.766 30.300 -0.186 0.000 0.973 12 R HN 0.205 nan 8.270 nan 0.000 0.438 13 K N 3.869 124.080 120.400 -0.316 0.000 2.123 13 K HA 0.238 4.560 4.320 0.002 0.000 0.259 13 K C -1.183 175.108 176.600 -0.516 0.000 0.960 13 K CA -0.502 55.629 56.287 -0.260 0.000 0.872 13 K CB 1.475 33.827 32.500 -0.248 0.000 1.079 13 K HN 0.469 nan 8.250 nan 0.000 0.440 14 Y N -0.196 119.941 120.300 -0.272 0.000 2.361 14 Y HA 0.312 4.863 4.550 0.002 0.000 0.337 14 Y C -0.196 175.293 175.900 -0.685 0.000 0.965 14 Y CA -0.998 56.756 58.100 -0.575 0.000 1.091 14 Y CB 1.943 39.975 38.460 -0.714 0.000 1.182 14 Y HN 0.081 nan 8.280 nan 0.000 0.450 15 V N 5.147 124.682 119.914 -0.631 0.000 2.350 15 V HA 0.389 4.510 4.120 0.002 0.000 0.285 15 V C -0.801 174.911 176.094 -0.637 0.000 1.014 15 V CA -0.973 61.030 62.300 -0.496 0.000 0.831 15 V CB 0.460 32.081 31.823 -0.336 0.000 1.000 15 V HN 0.512 nan 8.190 nan 0.000 0.433 16 F N 5.068 124.804 119.950 -0.357 0.000 2.420 16 F HA 0.630 5.158 4.527 0.002 0.000 0.342 16 F C 0.277 175.989 175.800 -0.148 0.000 1.113 16 F CA -0.594 57.229 58.000 -0.295 0.000 1.059 16 F CB 1.400 40.138 39.000 -0.436 0.000 1.128 16 F HN 0.242 nan 8.300 nan 0.000 0.475 17 I N 3.007 123.620 120.570 0.073 0.000 2.410 17 I HA 0.343 4.514 4.170 0.002 0.000 0.286 17 I C -0.305 175.881 176.117 0.114 0.000 1.009 17 I CA -0.488 60.852 61.300 0.066 0.000 1.111 17 I CB 1.790 39.776 38.000 -0.023 0.000 1.262 17 I HN 0.637 nan 8.210 nan 0.000 0.443 18 T N 1.787 116.457 114.554 0.192 0.000 2.942 18 T HA 0.824 5.175 4.350 0.002 0.000 0.289 18 T C -0.090 174.723 174.700 0.187 0.000 1.044 18 T CA -0.912 61.327 62.100 0.231 0.000 1.023 18 T CB 2.202 71.262 68.868 0.319 0.000 1.123 18 T HN 0.646 nan 8.240 nan 0.000 0.512 19 G N -1.165 107.708 108.800 0.121 0.000 2.542 19 G HA2 0.706 4.668 3.960 0.002 0.000 0.311 19 G HA3 0.706 4.668 3.960 0.002 0.000 0.311 19 G C -0.538 174.361 174.900 -0.001 0.000 1.298 19 G CA -0.781 44.289 45.100 -0.051 0.000 0.973 19 G HN 1.038 nan 8.290 nan 0.000 0.487 20 G N -1.353 107.329 108.800 -0.196 0.000 2.642 20 G HA2 0.671 4.632 3.960 0.002 0.000 0.293 20 G HA3 0.671 4.632 3.960 0.002 0.000 0.293 20 G C 0.378 175.274 174.900 -0.006 0.000 1.341 20 G CA 0.184 45.285 45.100 0.002 0.000 0.916 20 G HN 1.559 nan 8.290 nan 0.000 0.474 21 V N -1.945 118.002 119.914 0.056 0.000 0.542 21 V HA -0.302 3.819 4.120 0.002 0.000 0.092 21 V C 0.900 177.014 176.094 0.033 0.000 2.107 21 V CA 2.547 64.875 62.300 0.047 0.000 3.514 21 V CB -2.239 29.602 31.823 0.030 0.000 0.805 21 V HN 2.306 nan 8.190 nan 0.000 0.840 22 V N -2.365 117.559 119.914 0.016 0.000 3.178 22 V HA 0.966 5.087 4.120 0.002 0.000 0.302 22 V C -0.142 175.954 176.094 0.004 0.000 1.262 22 V CA 0.140 62.449 62.300 0.015 0.000 1.030 22 V CB 2.008 33.839 31.823 0.013 0.000 1.074 22 V HN 1.559 nan 8.190 nan 0.000 0.438 23 S N 0.787 116.492 115.700 0.008 0.000 2.694 23 S HA 0.680 5.151 4.470 0.002 0.000 0.278 23 S C 0.557 175.156 174.600 -0.002 0.000 1.152 23 S CA 0.152 58.354 58.200 0.003 0.000 1.010 23 S CB 0.958 64.165 63.200 0.012 0.000 1.104 23 S HN 2.402 nan 8.310 nan 0.000 0.547 24 S N -0.672 115.025 115.700 -0.004 0.000 3.586 24 S HA -0.098 4.373 4.470 0.002 0.000 0.309 24 S C 0.352 174.944 174.600 -0.014 0.000 1.195 24 S CA 0.761 58.957 58.200 -0.006 0.000 0.895 24 S CB -2.267 60.933 63.200 -0.000 0.000 0.983 24 S HN 0.645 nan 8.310 nan 0.000 0.563 25 L N 0.181 121.391 121.223 -0.023 0.000 2.653 25 L HA 0.353 4.694 4.340 0.002 0.000 0.231 25 L C 1.523 178.367 176.870 -0.043 0.000 1.153 25 L CA 0.512 55.335 54.840 -0.028 0.000 0.933 25 L CB -0.163 41.877 42.059 -0.031 0.000 1.175 25 L HN 0.661 nan 8.230 nan 0.000 0.473 26 G N 0.453 109.222 108.800 -0.051 0.000 2.165 26 G HA2 -0.248 3.713 3.960 0.002 0.000 0.226 26 G HA3 -0.248 3.713 3.960 0.002 0.000 0.226 26 G C 0.878 175.716 174.900 -0.104 0.000 1.035 26 G CA 0.047 45.097 45.100 -0.083 0.000 0.744 26 G HN 0.292 nan 8.290 nan 0.000 0.501 27 K N -0.207 120.146 120.400 -0.077 0.000 2.148 27 K HA -0.047 4.274 4.320 0.002 0.000 0.204 27 K C 2.736 179.289 176.600 -0.079 0.000 1.050 27 K CA 1.379 57.622 56.287 -0.073 0.000 0.942 27 K CB -0.356 32.119 32.500 -0.041 0.000 0.724 27 K HN 0.467 nan 8.250 nan 0.000 0.446 28 G N 1.567 110.316 108.800 -0.085 0.000 2.421 28 G HA2 -0.203 3.758 3.960 0.002 0.000 0.216 28 G HA3 -0.203 3.758 3.960 0.002 0.000 0.216 28 G C 1.416 176.187 174.900 -0.215 0.000 1.171 28 G CA 0.322 45.380 45.100 -0.070 0.000 0.775 28 G HN 0.094 nan 8.290 nan 0.000 0.543 29 I N 0.573 120.922 120.570 -0.368 0.000 2.315 29 I HA -0.048 4.123 4.170 0.002 0.000 0.248 29 I C 2.600 178.459 176.117 -0.429 0.000 1.117 29 I CA 0.617 61.609 61.300 -0.514 0.000 1.404 29 I CB -1.004 36.758 38.000 -0.397 0.000 1.071 29 I HN 0.150 nan 8.210 nan 0.000 0.419 30 L N 0.863 121.923 121.223 -0.271 0.000 2.017 30 L HA -0.178 4.163 4.340 0.002 0.000 0.208 30 L C 2.465 179.189 176.870 -0.243 0.000 1.073 30 L CA 2.101 56.803 54.840 -0.229 0.000 0.745 30 L CB -1.046 40.919 42.059 -0.156 0.000 0.894 30 L HN 0.154 nan 8.230 nan 0.000 0.432 31 T N -0.815 113.618 114.554 -0.202 0.000 2.674 31 T HA -0.157 4.194 4.350 0.002 0.000 0.265 31 T C 1.945 176.470 174.700 -0.292 0.000 1.039 31 T CA 1.708 63.675 62.100 -0.221 0.000 1.150 31 T CB -0.453 68.325 68.868 -0.149 0.000 0.864 31 T HN 0.427 nan 8.240 nan 0.000 0.427 32 S N 1.659 117.177 115.700 -0.304 0.000 2.359 32 S HA -0.126 4.345 4.470 0.002 0.000 0.224 32 S C 2.522 176.850 174.600 -0.453 0.000 1.035 32 S CA 1.367 59.325 58.200 -0.403 0.000 1.018 32 S CB -0.535 62.163 63.200 -0.836 0.000 0.876 32 S HN 0.443 nan 8.310 nan 0.000 0.448 33 S N 1.514 116.869 115.700 -0.575 0.000 2.368 33 S HA -0.042 4.429 4.470 0.002 0.000 0.225 33 S C 1.824 176.279 174.600 -0.242 0.000 1.030 33 S CA 1.012 58.986 58.200 -0.376 0.000 0.999 33 S CB -0.445 62.546 63.200 -0.349 0.000 0.844 33 S HN 0.363 nan 8.310 nan 0.000 0.459 34 L N 2.111 123.189 121.223 -0.242 0.000 2.056 34 L HA 0.079 4.420 4.340 0.002 0.000 0.207 34 L C 2.219 178.989 176.870 -0.167 0.000 1.078 34 L CA 1.969 56.686 54.840 -0.206 0.000 0.749 34 L CB -1.309 40.617 42.059 -0.220 0.000 0.901 34 L HN 0.282 nan 8.230 nan 0.000 0.433 35 G N -0.950 107.746 108.800 -0.174 0.000 2.418 35 G HA2 -0.252 3.710 3.960 0.002 0.000 0.217 35 G HA3 -0.252 3.710 3.960 0.002 0.000 0.217 35 G C 1.590 176.473 174.900 -0.028 0.000 1.158 35 G CA 0.791 45.815 45.100 -0.127 0.000 0.771 35 G HN 0.635 nan 8.290 nan 0.000 0.545 36 A N 0.228 123.060 122.820 0.020 0.000 1.930 36 A HA 0.120 4.441 4.320 0.002 0.000 0.217 36 A C 2.309 179.944 177.584 0.085 0.000 1.175 36 A CA 1.263 53.377 52.037 0.128 0.000 0.627 36 A CB -0.368 18.738 19.000 0.177 0.000 0.815 36 A HN 0.294 nan 8.150 nan 0.000 0.443 37 L N -0.439 120.777 121.223 -0.012 0.000 2.131 37 L HA -0.084 4.257 4.340 0.002 0.000 0.210 37 L C 2.331 179.219 176.870 0.031 0.000 1.092 37 L CA 1.329 56.164 54.840 -0.009 0.000 0.759 37 L CB -0.589 41.424 42.059 -0.076 0.000 0.903 37 L HN 0.381 nan 8.230 nan 0.000 0.435 38 L N -1.746 119.487 121.223 0.016 0.000 2.131 38 L HA -0.103 4.238 4.340 0.002 0.000 0.206 38 L C 2.626 179.588 176.870 0.154 0.000 1.087 38 L CA 0.649 55.528 54.840 0.064 0.000 0.767 38 L CB -0.348 41.681 42.059 -0.050 0.000 0.917 38 L HN 0.166 nan 8.230 nan 0.000 0.441 39 R N 0.302 120.864 120.500 0.103 0.000 2.075 39 R HA -0.069 4.272 4.340 0.002 0.000 0.232 39 R C 2.210 178.562 176.300 0.087 0.000 1.126 39 R CA 1.228 57.386 56.100 0.098 0.000 0.963 39 R CB -0.477 29.875 30.300 0.088 0.000 0.858 39 R HN 0.272 nan 8.270 nan 0.000 0.435 40 A N 1.079 123.966 122.820 0.112 0.000 2.259 40 A HA -0.112 4.209 4.320 0.002 0.000 0.212 40 A C 1.543 179.163 177.584 0.060 0.000 1.178 40 A CA 0.959 53.056 52.037 0.101 0.000 0.734 40 A CB -0.243 18.845 19.000 0.146 0.000 0.774 40 A HN 0.221 nan 8.150 nan 0.000 0.481 41 R N -1.805 118.733 120.500 0.065 0.000 2.472 41 R HA 0.266 4.607 4.340 0.002 0.000 0.279 41 R C 1.089 177.290 176.300 -0.166 0.000 0.953 41 R CA 0.473 56.583 56.100 0.016 0.000 1.088 41 R CB 0.274 30.674 30.300 0.167 0.000 1.197 41 R HN 0.598 nan 8.270 nan 0.000 0.536 42 G N 0.588 109.322 108.800 -0.110 0.000 2.143 42 G HA2 -0.309 3.652 3.960 0.002 0.000 0.249 42 G HA3 -0.309 3.652 3.960 0.002 0.000 0.249 42 G C -0.288 174.474 174.900 -0.229 0.000 0.981 42 G CA -0.010 44.981 45.100 -0.182 0.000 0.665 42 G HN 0.245 nan 8.290 nan 0.000 0.528 43 Y N -0.104 120.177 120.300 -0.031 0.000 2.335 43 Y HA 0.645 5.196 4.550 0.002 0.000 0.323 43 Y C 1.057 176.928 175.900 -0.049 0.000 1.224 43 Y CA 0.100 58.173 58.100 -0.045 0.000 1.241 43 Y CB 0.766 39.190 38.460 -0.059 0.000 1.235 43 Y HN 0.458 nan 8.280 nan 0.000 0.492 44 R N 1.751 122.328 120.500 0.128 0.000 2.210 44 R HA 0.633 4.974 4.340 0.002 0.000 0.338 44 R C -1.214 175.092 176.300 0.010 0.000 1.062 44 R CA -0.444 55.681 56.100 0.041 0.000 0.902 44 R CB -0.518 29.793 30.300 0.017 0.000 1.050 44 R HN 0.572 nan 8.270 nan 0.000 0.461 45 V N 1.016 120.922 119.914 -0.012 0.000 2.960 45 V HA 0.862 4.983 4.120 0.002 0.000 0.315 45 V C 0.326 176.374 176.094 -0.078 0.000 1.087 45 V CA -0.618 61.642 62.300 -0.068 0.000 0.982 45 V CB 2.406 34.191 31.823 -0.063 0.000 1.039 45 V HN 0.946 nan 8.190 nan 0.000 0.437 46 T N 1.200 115.677 114.554 -0.128 0.000 2.868 46 T HA 0.777 5.128 4.350 0.002 0.000 0.306 46 T C -1.407 173.171 174.700 -0.203 0.000 1.224 46 T CA 0.102 62.131 62.100 -0.118 0.000 1.012 46 T CB 1.739 70.559 68.868 -0.081 0.000 1.221 46 T HN 1.200 nan 8.240 nan 0.000 0.499 47 A N 3.038 125.723 122.820 -0.226 0.000 2.386 47 A HA 0.886 5.207 4.320 0.002 0.000 0.311 47 A C -1.147 176.298 177.584 -0.233 0.000 1.068 47 A CA -0.664 51.110 52.037 -0.438 0.000 0.743 47 A CB 0.882 19.266 19.000 -1.026 0.000 1.258 47 A HN 0.787 nan 8.150 nan 0.000 0.429 48 I N 1.398 121.852 120.570 -0.194 0.000 2.436 48 I HA 0.387 4.558 4.170 0.002 0.000 0.289 48 I C -0.381 175.793 176.117 0.095 0.000 1.010 48 I CA -0.813 60.493 61.300 0.010 0.000 1.098 48 I CB 2.279 40.272 38.000 -0.011 0.000 1.266 48 I HN 0.599 nan 8.210 nan 0.000 0.434 49 K N 7.179 127.702 120.400 0.205 0.000 2.235 49 K HA 0.575 4.896 4.320 0.002 0.000 0.266 49 K C -1.214 175.362 176.600 -0.039 0.000 0.980 49 K CA -0.124 56.241 56.287 0.131 0.000 0.849 49 K CB 0.890 33.450 32.500 0.100 0.000 1.098 49 K HN 0.530 nan 8.250 nan 0.000 0.445 50 I N 4.063 124.553 120.570 -0.132 0.000 2.312 50 I HA 0.214 4.385 4.170 0.002 0.000 0.290 50 I C -0.517 175.349 176.117 -0.419 0.000 1.008 50 I CA -0.434 60.665 61.300 -0.334 0.000 1.226 50 I CB 1.289 39.017 38.000 -0.452 0.000 1.371 50 I HN 0.518 nan 8.210 nan 0.000 0.468 51 D N 9.126 129.226 120.400 -0.500 0.000 2.441 51 D HA 0.228 4.869 4.640 0.002 0.000 0.231 51 D C -1.912 173.986 176.300 -0.670 0.000 1.073 51 D CA -1.268 52.347 54.000 -0.641 0.000 0.850 51 D CB 2.098 42.335 40.800 -0.939 0.000 1.062 51 D HN 0.224 nan 8.370 nan 0.000 0.524 52 P HA -0.091 nan 4.420 nan 0.000 0.236 52 P C -0.017 177.314 177.300 0.052 0.000 1.172 52 P CA 0.602 63.640 63.100 -0.103 0.000 0.759 52 P CB -0.249 31.463 31.700 0.019 0.000 0.843 53 Y N -3.055 117.271 120.300 0.044 0.000 2.426 53 Y HA 0.123 4.674 4.550 0.002 0.000 0.344 53 Y C 1.498 177.431 175.900 0.054 0.000 1.256 53 Y CA -1.308 56.816 58.100 0.040 0.000 1.451 53 Y CB -0.682 37.789 38.460 0.018 0.000 1.342 53 Y HN -0.391 nan 8.280 nan 0.000 0.600 54 V N 0.791 120.873 119.914 0.281 0.000 3.217 54 V HA -0.157 3.964 4.120 0.002 0.000 0.264 54 V C 0.645 176.850 176.094 0.185 0.000 1.135 54 V CA 0.393 62.791 62.300 0.164 0.000 1.142 54 V CB -1.216 30.633 31.823 0.044 0.000 0.754 54 V HN 0.755 nan 8.190 nan 0.000 0.484 55 N N 0.633 119.458 118.700 0.208 0.000 2.412 55 N HA 0.021 4.762 4.740 0.002 0.000 0.258 55 N C 1.168 176.814 175.510 0.226 0.000 1.236 55 N CA -0.038 53.066 53.050 0.091 0.000 0.882 55 N CB 2.158 40.506 38.487 -0.231 0.000 1.066 55 N HN 0.045 nan 8.380 nan 0.000 0.465 56 V N 1.325 121.323 119.914 0.141 0.000 2.343 56 V HA -0.239 3.883 4.120 0.002 0.000 0.247 56 V C 0.766 176.963 176.094 0.171 0.000 1.051 56 V CA 1.900 64.289 62.300 0.149 0.000 1.036 56 V CB -0.657 31.227 31.823 0.102 0.000 0.654 56 V HN 0.838 nan 8.190 nan 0.000 0.451 57 D N -2.646 117.844 120.400 0.150 0.000 2.895 57 D HA 0.519 5.160 4.640 0.002 0.000 0.320 57 D C 0.178 176.551 176.300 0.122 0.000 1.249 57 D CA 0.048 54.142 54.000 0.156 0.000 0.997 57 D CB 1.062 41.921 40.800 0.097 0.000 1.430 57 D HN -0.031 nan 8.370 nan 0.000 0.558 58 A N -0.787 122.094 122.820 0.102 0.000 2.337 58 A HA 0.473 4.794 4.320 0.002 0.000 0.227 58 A C 1.645 179.230 177.584 0.002 0.000 1.259 58 A CA 0.571 52.633 52.037 0.042 0.000 0.870 58 A CB -1.050 17.998 19.000 0.081 0.000 0.927 58 A HN 0.580 nan 8.150 nan 0.000 0.497 59 G N -0.067 108.738 108.800 0.010 0.000 2.484 59 G HA2 -0.085 3.876 3.960 0.002 0.000 0.218 59 G HA3 -0.085 3.876 3.960 0.002 0.000 0.218 59 G C 1.388 176.283 174.900 -0.007 0.000 1.130 59 G CA 1.579 46.682 45.100 0.006 0.000 0.784 59 G HN 0.634 nan 8.290 nan 0.000 0.543 60 T N -1.648 112.890 114.554 -0.027 0.000 3.107 60 T HA 0.377 4.728 4.350 0.002 0.000 0.249 60 T C 1.263 175.931 174.700 -0.055 0.000 1.096 60 T CA -0.327 61.752 62.100 -0.036 0.000 1.012 60 T CB -0.004 68.839 68.868 -0.042 0.000 0.977 60 T HN -0.077 nan 8.240 nan 0.000 0.527 68 E N -0.073 120.101 120.200 -0.044 0.000 2.418 68 E HA 0.333 4.685 4.350 0.002 0.000 0.261 68 E C -0.692 175.927 176.600 0.032 0.000 1.070 68 E CA -0.399 56.001 56.400 -0.001 0.000 0.931 68 E CB 1.211 30.948 29.700 0.063 0.000 0.954 68 E HN 0.199 nan 8.360 nan 0.000 0.439 69 V N 4.354 124.297 119.914 0.048 0.000 2.347 69 V HA 0.211 4.332 4.120 0.002 0.000 0.280 69 V C -0.431 175.662 176.094 -0.003 0.000 1.021 69 V CA -0.611 61.706 62.300 0.028 0.000 0.847 69 V CB 0.320 32.150 31.823 0.011 0.000 0.990 69 V HN 0.609 nan 8.190 nan 0.000 0.444 70 F N 5.879 125.689 119.950 -0.232 0.000 2.382 70 F HA 0.616 5.144 4.527 0.002 0.000 0.331 70 F C 0.013 175.455 175.800 -0.597 0.000 1.121 70 F CA -0.160 57.511 58.000 -0.549 0.000 1.183 70 F CB 1.322 40.091 39.000 -0.384 0.000 1.207 70 F HN 0.232 nan 8.300 nan 0.000 0.555 71 V N 3.983 122.806 119.914 -1.818 0.000 2.483 71 V HA 0.312 4.433 4.120 0.002 0.000 0.297 71 V C -0.185 175.326 176.094 -0.972 0.000 1.027 71 V CA -0.690 61.010 62.300 -1.000 0.000 0.855 71 V CB 1.593 33.049 31.823 -0.613 0.000 0.995 71 V HN 0.946 nan 8.190 nan 0.000 0.424 72 T N 1.945 116.272 114.554 -0.379 0.000 2.847 72 T HA 0.542 4.893 4.350 0.002 0.000 0.279 72 T C 1.477 176.141 174.700 -0.060 0.000 0.984 72 T CA 0.121 62.143 62.100 -0.131 0.000 0.988 72 T CB 1.623 70.515 68.868 0.041 0.000 1.040 72 T HN 0.792 nan 8.240 nan 0.000 0.528 73 A N 1.200 124.034 122.820 0.024 0.000 1.986 73 A HA -0.126 4.195 4.320 0.002 0.000 0.220 73 A C 1.824 179.443 177.584 0.058 0.000 1.171 73 A CA 1.842 53.916 52.037 0.061 0.000 0.640 73 A CB -1.092 17.953 19.000 0.077 0.000 0.811 73 A HN 0.980 nan 8.150 nan 0.000 0.451 74 D N -2.192 118.234 120.400 0.043 0.000 2.336 74 D HA 0.277 4.919 4.640 0.002 0.000 0.229 74 D C 1.134 177.461 176.300 0.045 0.000 1.061 74 D CA 0.898 54.921 54.000 0.038 0.000 0.875 74 D CB -0.666 40.155 40.800 0.035 0.000 0.904 74 D HN 0.829 nan 8.370 nan 0.000 0.525 75 G N -0.677 108.151 108.800 0.046 0.000 2.176 75 G HA2 -0.164 3.797 3.960 0.002 0.000 0.253 75 G HA3 -0.164 3.797 3.960 0.002 0.000 0.253 75 G C 0.482 175.395 174.900 0.021 0.000 0.979 75 G CA 0.084 45.216 45.100 0.054 0.000 0.641 75 G HN 0.829 nan 8.290 nan 0.000 0.530 76 A N -0.000 122.825 122.820 0.008 0.000 2.425 76 A HA 0.611 4.932 4.320 0.002 0.000 0.249 76 A C 0.337 177.906 177.584 -0.025 0.000 1.084 76 A CA 0.286 52.330 52.037 0.011 0.000 0.781 76 A CB 0.313 19.331 19.000 0.031 0.000 1.019 76 A HN 0.489 nan 8.150 nan 0.000 0.490 77 E N 0.902 121.099 120.200 -0.005 0.000 2.134 77 E HA 0.485 4.836 4.350 0.002 0.000 0.278 77 E C 0.057 176.668 176.600 0.018 0.000 0.959 77 E CA -0.325 56.061 56.400 -0.023 0.000 0.783 77 E CB 1.541 31.239 29.700 -0.002 0.000 1.095 77 E HN 0.797 nan 8.360 nan 0.000 0.399 78 T N -0.484 114.083 114.554 0.021 0.000 2.838 78 T HA 0.302 4.653 4.350 0.002 0.000 0.292 78 T C -0.350 174.389 174.700 0.066 0.000 1.113 78 T CA -1.065 61.074 62.100 0.064 0.000 1.008 78 T CB 1.469 70.383 68.868 0.077 0.000 1.259 78 T HN 0.293 nan 8.240 nan 0.000 0.520 79 D N -0.233 120.200 120.400 0.055 0.000 2.400 79 D HA 0.187 4.828 4.640 0.002 0.000 0.238 79 D C 1.614 177.886 176.300 -0.048 0.000 1.157 79 D CA -0.295 53.721 54.000 0.027 0.000 0.889 79 D CB 0.599 41.399 40.800 0.001 0.000 1.199 79 D HN 0.564 nan 8.370 nan 0.000 0.436 80 L N 0.383 121.567 121.223 -0.065 0.000 2.353 80 L HA 0.040 4.381 4.340 0.002 0.000 0.220 80 L C 1.287 177.945 176.870 -0.353 0.000 1.133 80 L CA 1.222 55.965 54.840 -0.162 0.000 0.798 80 L CB -0.627 41.363 42.059 -0.115 0.000 0.922 80 L HN 0.301 nan 8.230 nan 0.000 0.445 81 D N 0.880 121.099 120.400 -0.302 0.000 2.178 81 D HA -0.138 4.503 4.640 0.002 0.000 0.201 81 D C 2.270 178.017 176.300 -0.922 0.000 0.980 81 D CA 1.173 54.892 54.000 -0.468 0.000 0.842 81 D CB 0.031 40.554 40.800 -0.462 0.000 0.948 81 D HN 0.356 nan 8.370 nan 0.000 0.472 82 I N 1.042 121.186 120.570 -0.709 0.000 2.208 82 I HA -0.171 4.000 4.170 0.002 0.000 0.245 82 I C 2.580 178.246 176.117 -0.752 0.000 1.097 82 I CA 1.150 62.099 61.300 -0.584 0.000 1.363 82 I CB -1.608 36.281 38.000 -0.186 0.000 1.051 82 I HN -0.016 nan 8.210 nan 0.000 0.413 83 G N -0.147 107.902 108.800 -1.252 0.000 2.432 83 G HA2 -0.234 3.727 3.960 0.002 0.000 0.219 83 G HA3 -0.234 3.727 3.960 0.002 0.000 0.219 83 G C 1.566 176.148 174.900 -0.530 0.000 1.135 83 G CA 0.474 44.653 45.100 -1.534 0.000 0.767 83 G HN 0.382 nan 8.290 nan 0.000 0.550 84 H N -0.516 118.369 119.070 -0.309 0.000 2.357 84 H HA -0.033 4.524 4.556 0.002 0.000 0.301 84 H C 2.412 177.871 175.328 0.218 0.000 1.082 84 H CA 1.210 57.268 56.048 0.017 0.000 1.342 84 H CB -0.252 29.460 29.762 -0.083 0.000 1.389 84 H HN 0.359 nan 8.280 nan 0.000 0.511 85 Y N 1.391 121.748 120.300 0.095 0.000 2.200 85 Y HA -0.110 4.441 4.550 0.002 0.000 0.290 85 Y C 2.536 178.498 175.900 0.103 0.000 1.137 85 Y CA 0.433 58.576 58.100 0.072 0.000 1.163 85 Y CB -0.675 37.782 38.460 -0.006 0.000 0.988 85 Y HN 0.272 nan 8.280 nan 0.000 0.518 86 E N 0.026 120.334 120.200 0.180 0.000 2.077 86 E HA -0.203 4.148 4.350 0.002 0.000 0.193 86 E C 2.302 179.002 176.600 0.167 0.000 0.989 86 E CA 1.052 57.539 56.400 0.145 0.000 0.800 86 E CB -0.190 29.574 29.700 0.106 0.000 0.746 86 E HN 0.457 nan 8.360 nan 0.000 0.452 87 R N -0.338 120.285 120.500 0.204 0.000 2.092 87 R HA -0.083 4.258 4.340 0.002 0.000 0.231 87 R C 2.108 178.514 176.300 0.177 0.000 1.119 87 R CA 1.042 57.256 56.100 0.190 0.000 0.970 87 R CB -0.153 30.312 30.300 0.276 0.000 0.864 87 R HN 0.138 nan 8.270 nan 0.000 0.440 88 F N 0.228 120.314 119.950 0.227 0.000 2.335 88 F HA 0.034 4.562 4.527 0.002 0.000 0.296 88 F C 1.905 177.835 175.800 0.216 0.000 1.091 88 F CA 0.839 59.009 58.000 0.284 0.000 1.399 88 F CB 0.079 39.172 39.000 0.155 0.000 1.067 88 F HN -0.097 nan 8.300 nan 0.000 0.520 89 L N -0.789 120.606 121.223 0.287 0.000 2.529 89 L HA 0.054 4.395 4.340 0.002 0.000 0.223 89 L C 0.128 177.040 176.870 0.070 0.000 1.113 89 L CA 0.251 55.184 54.840 0.155 0.000 0.861 89 L CB -0.475 41.650 42.059 0.110 0.000 1.012 89 L HN 0.058 nan 8.230 nan 0.000 0.461 90 D N 1.161 121.591 120.400 0.049 0.000 2.737 90 D HA -0.259 4.383 4.640 0.002 0.000 0.238 90 D C -0.262 176.045 176.300 0.013 0.000 1.157 90 D CA 0.885 54.872 54.000 -0.021 0.000 0.694 90 D CB -0.548 40.176 40.800 -0.126 0.000 1.021 90 D HN 0.242 nan 8.370 nan 0.000 0.420 91 M N 0.830 120.466 119.600 0.059 0.000 2.371 91 M HA 0.289 4.770 4.480 0.002 0.000 0.287 91 M C -1.394 174.964 176.300 0.096 0.000 1.149 91 M CA -0.858 54.480 55.300 0.063 0.000 0.929 91 M CB 1.537 34.170 32.600 0.056 0.000 1.683 91 M HN -0.175 nan 8.290 nan 0.000 0.470 92 D N 4.182 124.635 120.400 0.089 0.000 2.343 92 D HA 0.443 5.084 4.640 0.002 0.000 0.255 92 D C -0.571 175.794 176.300 0.107 0.000 1.187 92 D CA 0.314 54.381 54.000 0.112 0.000 0.875 92 D CB 0.745 41.600 40.800 0.091 0.000 1.136 92 D HN 0.428 nan 8.370 nan 0.000 0.469 93 L N 1.049 122.356 121.223 0.139 0.000 2.347 93 L HA 0.614 4.956 4.340 0.002 0.000 0.268 93 L C 0.770 177.708 176.870 0.114 0.000 1.019 93 L CA -0.726 54.189 54.840 0.125 0.000 0.806 93 L CB 1.322 43.474 42.059 0.156 0.000 1.339 93 L HN 0.439 nan 8.230 nan 0.000 0.463 94 S N -1.423 114.336 115.700 0.098 0.000 2.806 94 S HA 0.353 4.824 4.470 0.002 0.000 0.306 94 S C 0.456 175.104 174.600 0.080 0.000 1.167 94 S CA -0.804 57.444 58.200 0.080 0.000 0.847 94 S CB 1.626 64.864 63.200 0.064 0.000 1.216 94 S HN 0.695 nan 8.310 nan 0.000 0.532 95 R N -0.003 120.537 120.500 0.066 0.000 2.159 95 R HA 0.025 4.366 4.340 0.002 0.000 0.237 95 R C 1.791 178.135 176.300 0.072 0.000 1.131 95 R CA 1.766 57.906 56.100 0.066 0.000 0.982 95 R CB -1.426 28.909 30.300 0.059 0.000 0.868 95 R HN 0.718 nan 8.270 nan 0.000 0.453 96 G N 0.769 109.612 108.800 0.071 0.000 2.498 96 G HA2 -0.229 3.732 3.960 0.002 0.000 0.219 96 G HA3 -0.229 3.732 3.960 0.002 0.000 0.219 96 G C 0.622 175.570 174.900 0.079 0.000 1.119 96 G CA 0.603 45.749 45.100 0.075 0.000 0.766 96 G HN 0.475 nan 8.290 nan 0.000 0.552 97 N N -0.251 118.499 118.700 0.084 0.000 2.398 97 N HA 0.068 4.810 4.740 0.002 0.000 0.188 97 N C 0.147 175.714 175.510 0.096 0.000 1.122 97 N CA -0.000 53.107 53.050 0.095 0.000 0.866 97 N CB 0.247 38.807 38.487 0.122 0.000 0.970 97 N HN 0.293 nan 8.380 nan 0.000 0.462 98 N N 0.639 119.382 118.700 0.071 0.000 2.576 98 N HA 0.241 4.982 4.740 0.002 0.000 0.269 98 N C -1.492 174.034 175.510 0.026 0.000 1.058 98 N CA -0.249 52.824 53.050 0.038 0.000 0.860 98 N CB 0.816 39.326 38.487 0.037 0.000 1.249 98 N HN -0.024 nan 8.380 nan 0.000 0.525 99 L N 2.835 124.053 121.223 -0.009 0.000 2.289 99 L HA 0.463 4.805 4.340 0.002 0.000 0.285 99 L C 0.429 177.250 176.870 -0.083 0.000 1.049 99 L CA -0.185 54.661 54.840 0.010 0.000 0.804 99 L CB 1.457 43.546 42.059 0.050 0.000 1.195 99 L HN 0.556 nan 8.230 nan 0.000 0.428 100 T N -1.852 112.732 114.554 0.050 0.000 2.916 100 T HA 0.259 4.610 4.350 0.002 0.000 0.292 100 T C 0.794 175.693 174.700 0.331 0.000 1.064 100 T CA -0.595 61.532 62.100 0.045 0.000 1.011 100 T CB 1.728 70.650 68.868 0.090 0.000 1.152 100 T HN 0.459 nan 8.240 nan 0.000 0.510 101 T N 1.043 115.819 114.554 0.371 0.000 2.788 101 T HA 0.051 4.403 4.350 0.002 0.000 0.268 101 T C 2.220 177.129 174.700 0.348 0.000 1.044 101 T CA 1.768 64.147 62.100 0.465 0.000 1.139 101 T CB -0.944 68.112 68.868 0.313 0.000 0.867 101 T HN 0.858 nan 8.240 nan 0.000 0.454 102 G N 0.869 109.819 108.800 0.250 0.000 2.421 102 G HA2 -0.230 3.731 3.960 0.002 0.000 0.216 102 G HA3 -0.230 3.731 3.960 0.002 0.000 0.216 102 G C 1.495 176.526 174.900 0.218 0.000 1.171 102 G CA 0.673 45.893 45.100 0.200 0.000 0.775 102 G HN 0.459 nan 8.290 nan 0.000 0.543 103 Q N -0.334 119.593 119.800 0.212 0.000 2.045 103 Q HA -0.113 4.228 4.340 0.002 0.000 0.206 103 Q C 2.893 179.009 176.000 0.194 0.000 0.991 103 Q CA 1.772 57.684 55.803 0.182 0.000 0.851 103 Q CB -0.379 28.461 28.738 0.169 0.000 0.911 103 Q HN 0.353 nan 8.270 nan 0.000 0.418 104 V N -0.185 119.873 119.914 0.240 0.000 2.287 104 V HA -0.286 3.836 4.120 0.002 0.000 0.248 104 V C 1.847 178.025 176.094 0.140 0.000 1.053 104 V CA 1.922 64.332 62.300 0.183 0.000 1.027 104 V CB -0.636 31.294 31.823 0.178 0.000 0.646 104 V HN 0.367 nan 8.190 nan 0.000 0.447 105 Y N -0.824 119.519 120.300 0.073 0.000 2.200 105 Y HA -0.155 4.396 4.550 0.002 0.000 0.290 105 Y C 2.161 178.099 175.900 0.063 0.000 1.137 105 Y CA 1.562 59.694 58.100 0.053 0.000 1.163 105 Y CB -0.507 37.979 38.460 0.044 0.000 0.988 105 Y HN 0.179 nan 8.280 nan 0.000 0.518 106 L N -0.774 120.588 121.223 0.232 0.000 2.046 106 L HA -0.199 4.142 4.340 0.002 0.000 0.208 106 L C 2.568 179.511 176.870 0.122 0.000 1.077 106 L CA 2.126 57.057 54.840 0.153 0.000 0.747 106 L CB -1.243 40.894 42.059 0.130 0.000 0.896 106 L HN 0.205 nan 8.230 nan 0.000 0.432 107 S N -1.282 114.490 115.700 0.120 0.000 2.353 107 S HA -0.173 4.298 4.470 0.002 0.000 0.222 107 S C 1.972 176.636 174.600 0.108 0.000 1.035 107 S CA 1.792 60.052 58.200 0.100 0.000 1.025 107 S CB -0.548 62.711 63.200 0.098 0.000 0.902 107 S HN 0.310 nan 8.310 nan 0.000 0.440 108 V N 1.937 121.917 119.914 0.111 0.000 2.407 108 V HA -0.118 4.004 4.120 0.002 0.000 0.248 108 V C 2.314 178.513 176.094 0.176 0.000 1.055 108 V CA 1.817 64.215 62.300 0.164 0.000 1.049 108 V CB -0.643 31.211 31.823 0.052 0.000 0.662 108 V HN 0.510 nan 8.190 nan 0.000 0.455 109 I N -0.287 120.350 120.570 0.112 0.000 2.179 109 I HA -0.307 3.865 4.170 0.002 0.000 0.242 109 I C 2.681 178.859 176.117 0.103 0.000 1.088 109 I CA 1.645 63.005 61.300 0.100 0.000 1.357 109 I CB -0.383 37.677 38.000 0.100 0.000 1.051 109 I HN 0.364 nan 8.210 nan 0.000 0.409 110 Q N 0.563 120.419 119.800 0.092 0.000 2.170 110 Q HA -0.216 4.126 4.340 0.002 0.000 0.203 110 Q C 2.151 178.189 176.000 0.064 0.000 0.976 110 Q CA 1.281 57.126 55.803 0.069 0.000 0.858 110 Q CB -0.081 28.692 28.738 0.058 0.000 0.907 110 Q HN 0.481 nan 8.270 nan 0.000 0.433 111 K N 0.695 121.145 120.400 0.082 0.000 2.057 111 K HA -0.187 4.134 4.320 0.002 0.000 0.206 111 K C 1.982 178.624 176.600 0.070 0.000 1.050 111 K CA 1.531 57.830 56.287 0.019 0.000 0.935 111 K CB 0.026 32.493 32.500 -0.055 0.000 0.715 111 K HN 0.223 nan 8.250 nan 0.000 0.439 112 E N 0.651 121.005 120.200 0.257 0.000 2.274 112 E HA -0.109 4.242 4.350 0.002 0.000 0.194 112 E C 1.686 178.358 176.600 0.120 0.000 0.996 112 E CA 0.861 57.434 56.400 0.288 0.000 0.840 112 E CB 0.067 29.910 29.700 0.238 0.000 0.772 112 E HN -0.013 nan 8.360 nan 0.000 0.491 113 R N 0.782 121.332 120.500 0.083 0.000 2.115 113 R HA 0.127 4.468 4.340 0.002 0.000 0.226 113 R C 1.559 177.880 176.300 0.036 0.000 1.100 113 R CA 0.939 57.069 56.100 0.050 0.000 0.980 113 R CB -0.412 29.914 30.300 0.043 0.000 0.875 113 R HN 0.267 nan 8.270 nan 0.000 0.445 114 R N 0.193 120.710 120.500 0.028 0.000 2.363 114 R HA 0.110 4.452 4.340 0.002 0.000 0.236 114 R C 0.660 176.962 176.300 0.003 0.000 0.966 114 R CA 0.516 56.621 56.100 0.008 0.000 1.100 114 R CB 0.066 30.362 30.300 -0.006 0.000 1.125 114 R HN 0.322 nan 8.270 nan 0.000 0.514 115 G N 1.543 110.357 108.800 0.024 0.000 2.186 115 G HA2 -0.358 3.603 3.960 0.002 0.000 0.266 115 G HA3 -0.358 3.603 3.960 0.002 0.000 0.266 115 G C 0.660 175.561 174.900 0.001 0.000 0.982 115 G CA 0.766 45.883 45.100 0.028 0.000 0.670 115 G HN 0.487 nan 8.290 nan 0.000 0.533 116 E N -1.180 118.983 120.200 -0.062 0.000 2.331 116 E HA -0.102 4.249 4.350 0.002 0.000 0.199 116 E C 1.351 177.814 176.600 -0.229 0.000 1.008 116 E CA 0.894 57.193 56.400 -0.169 0.000 0.843 116 E CB -0.126 29.415 29.700 -0.265 0.000 0.761 116 E HN 0.806 nan 8.360 nan 0.000 0.507 117 Y N -0.254 120.056 120.300 0.016 0.000 2.471 117 Y HA 0.063 4.614 4.550 0.002 0.000 0.286 117 Y C -0.145 175.769 175.900 0.023 0.000 1.188 117 Y CA -0.461 57.657 58.100 0.031 0.000 1.286 117 Y CB 0.419 38.892 38.460 0.021 0.000 1.072 117 Y HN -0.106 nan 8.280 nan 0.000 0.517 118 L N 0.149 121.434 121.223 0.105 0.000 3.746 118 L HA -0.336 4.005 4.340 0.002 0.000 0.542 118 L C 0.778 177.693 176.870 0.074 0.000 1.268 118 L CA 0.780 55.663 54.840 0.070 0.000 0.818 118 L CB -2.740 39.353 42.059 0.056 0.000 1.472 118 L HN 0.391 nan 8.230 nan 0.000 0.843 119 S N -1.756 113.984 115.700 0.066 0.000 3.445 119 S HA -0.255 4.216 4.470 0.002 0.000 0.319 119 S C 0.831 175.453 174.600 0.037 0.000 1.209 119 S CA 1.587 59.813 58.200 0.043 0.000 0.934 119 S CB -0.866 62.352 63.200 0.029 0.000 0.999 119 S HN 0.798 nan 8.310 nan 0.000 0.582 120 Q N 0.281 120.115 119.800 0.057 0.000 2.212 120 Q HA 0.460 4.801 4.340 0.002 0.000 0.238 120 Q C 0.026 175.989 176.000 -0.063 0.000 0.955 120 Q CA -0.336 55.486 55.803 0.032 0.000 0.906 120 Q CB 0.731 29.533 28.738 0.106 0.000 1.215 120 Q HN 0.200 nan 8.270 nan 0.000 0.478 121 T N 1.307 115.802 114.554 -0.098 0.000 2.738 121 T HA 0.263 4.614 4.350 0.002 0.000 0.298 121 T C -0.372 174.103 174.700 -0.376 0.000 0.962 121 T CA -0.474 61.526 62.100 -0.167 0.000 0.972 121 T CB 0.337 69.149 68.868 -0.093 0.000 0.928 121 T HN 0.223 nan 8.240 nan 0.000 0.474 122 V N 5.686 125.253 119.914 -0.577 0.000 2.508 122 V HA 0.235 4.356 4.120 0.002 0.000 0.281 122 V C 0.276 176.022 176.094 -0.580 0.000 1.041 122 V CA -0.305 61.347 62.300 -1.079 0.000 1.016 122 V CB 0.619 31.891 31.823 -0.919 0.000 0.984 122 V HN 0.739 nan 8.190 nan 0.000 0.478 123 Q N 2.730 122.286 119.800 -0.407 0.000 2.496 123 Q HA 0.472 4.813 4.340 0.002 0.000 0.286 123 Q C 0.977 176.958 176.000 -0.032 0.000 1.103 123 Q CA -0.824 54.923 55.803 -0.092 0.000 0.813 123 Q CB 2.084 30.824 28.738 0.004 0.000 1.444 123 Q HN 0.345 nan 8.270 nan 0.000 0.443 124 V N 0.255 120.132 119.914 -0.062 0.000 2.287 124 V HA -0.147 3.975 4.120 0.002 0.000 0.248 124 V C 1.037 177.082 176.094 -0.082 0.000 1.053 124 V CA 1.716 63.954 62.300 -0.102 0.000 1.027 124 V CB -0.111 31.682 31.823 -0.050 0.000 0.646 124 V HN 0.520 nan 8.190 nan 0.000 0.447 125 I N 1.418 121.962 120.570 -0.043 0.000 2.378 125 I HA 0.273 4.444 4.170 0.002 0.000 0.291 125 I C -1.620 174.474 176.117 -0.038 0.000 0.992 125 I CA -1.500 59.763 61.300 -0.061 0.000 1.154 125 I CB 2.294 40.259 38.000 -0.059 0.000 1.315 125 I HN 0.101 nan 8.210 nan 0.000 0.448 126 P HA 0.093 nan 4.420 nan 0.000 0.264 126 P C 0.847 177.995 177.300 -0.255 0.000 1.259 126 P CA 0.631 63.603 63.100 -0.213 0.000 0.841 126 P CB 0.312 31.859 31.700 -0.255 0.000 1.232 127 H N 0.503 119.483 119.070 -0.149 0.000 2.319 127 H HA -0.083 4.474 4.556 0.002 0.000 0.299 127 H C 2.068 177.303 175.328 -0.156 0.000 1.092 127 H CA 1.430 57.375 56.048 -0.171 0.000 1.302 127 H CB -0.759 28.779 29.762 -0.373 0.000 1.373 127 H HN 0.039 nan 8.280 nan 0.000 0.497 128 I N 0.811 121.312 120.570 -0.115 0.000 2.286 128 I HA -0.186 3.985 4.170 0.002 0.000 0.245 128 I C 2.383 178.394 176.117 -0.177 0.000 1.104 128 I CA 1.735 62.891 61.300 -0.241 0.000 1.397 128 I CB -1.263 36.466 38.000 -0.452 0.000 1.072 128 I HN 0.464 nan 8.210 nan 0.000 0.417 129 T N -1.368 113.098 114.554 -0.147 0.000 2.821 129 T HA -0.150 4.202 4.350 0.002 0.000 0.267 129 T C 1.575 176.242 174.700 -0.056 0.000 1.046 129 T CA 1.208 63.245 62.100 -0.106 0.000 1.139 129 T CB -0.399 68.414 68.868 -0.093 0.000 0.871 129 T HN 0.146 nan 8.240 nan 0.000 0.454 130 D N 1.269 121.629 120.400 -0.067 0.000 2.123 130 D HA -0.082 4.559 4.640 0.002 0.000 0.196 130 D C 2.184 178.490 176.300 0.009 0.000 0.992 130 D CA 1.381 55.356 54.000 -0.042 0.000 0.833 130 D CB -0.421 40.347 40.800 -0.053 0.000 0.954 130 D HN 0.494 nan 8.370 nan 0.000 0.455 131 E N 0.659 120.871 120.200 0.020 0.000 2.085 131 E HA -0.124 4.227 4.350 0.002 0.000 0.194 131 E C 2.152 178.800 176.600 0.081 0.000 0.994 131 E CA 0.769 57.201 56.400 0.053 0.000 0.801 131 E CB -0.340 29.386 29.700 0.043 0.000 0.743 131 E HN 0.305 nan 8.360 nan 0.000 0.453 132 I N 0.381 120.993 120.570 0.069 0.000 2.179 132 I HA -0.301 3.870 4.170 0.002 0.000 0.242 132 I C 2.304 178.560 176.117 0.231 0.000 1.088 132 I CA 1.496 62.891 61.300 0.158 0.000 1.357 132 I CB -0.312 37.756 38.000 0.113 0.000 1.051 132 I HN 0.090 nan 8.210 nan 0.000 0.409 133 K N 0.583 121.114 120.400 0.218 0.000 2.097 133 K HA -0.182 4.139 4.320 0.002 0.000 0.205 133 K C 2.002 178.748 176.600 0.243 0.000 1.050 133 K CA 1.334 57.816 56.287 0.324 0.000 0.938 133 K CB -0.164 32.350 32.500 0.024 0.000 0.718 133 K HN 0.346 nan 8.250 nan 0.000 0.442 134 E N 0.432 120.711 120.200 0.132 0.000 2.077 134 E HA -0.137 4.214 4.350 0.002 0.000 0.193 134 E C 2.108 178.791 176.600 0.139 0.000 0.989 134 E CA 0.898 57.363 56.400 0.108 0.000 0.800 134 E CB 0.168 29.910 29.700 0.069 0.000 0.746 134 E HN 0.145 nan 8.360 nan 0.000 0.452 135 R N 0.302 120.893 120.500 0.152 0.000 2.092 135 R HA -0.065 4.277 4.340 0.002 0.000 0.231 135 R C 2.330 178.731 176.300 0.169 0.000 1.119 135 R CA 0.826 57.015 56.100 0.147 0.000 0.970 135 R CB -0.523 29.869 30.300 0.152 0.000 0.864 135 R HN 0.304 nan 8.270 nan 0.000 0.440 136 I N 0.507 121.211 120.570 0.223 0.000 2.179 136 I HA -0.263 3.908 4.170 0.002 0.000 0.242 136 I C 2.551 178.823 176.117 0.259 0.000 1.088 136 I CA 1.380 62.819 61.300 0.232 0.000 1.357 136 I CB -0.231 37.931 38.000 0.271 0.000 1.051 136 I HN 0.103 nan 8.210 nan 0.000 0.409 137 R N 0.606 121.294 120.500 0.313 0.000 2.092 137 R HA -0.187 4.154 4.340 0.002 0.000 0.231 137 R C 2.334 178.738 176.300 0.174 0.000 1.119 137 R CA 1.273 57.547 56.100 0.289 0.000 0.970 137 R CB -0.265 30.188 30.300 0.255 0.000 0.864 137 R HN 0.280 nan 8.270 nan 0.000 0.440 138 K N 0.787 121.270 120.400 0.138 0.000 2.009 138 K HA -0.155 4.166 4.320 0.002 0.000 0.210 138 K C 1.871 178.520 176.600 0.083 0.000 1.049 138 K CA 1.793 58.138 56.287 0.096 0.000 0.929 138 K CB -0.003 32.549 32.500 0.086 0.000 0.714 138 K HN 0.005 nan 8.250 nan 0.000 0.440 139 V N 1.238 121.205 119.914 0.089 0.000 2.343 139 V HA -0.217 3.905 4.120 0.002 0.000 0.247 139 V C 2.509 178.633 176.094 0.050 0.000 1.051 139 V CA 1.917 64.258 62.300 0.067 0.000 1.036 139 V CB -0.922 30.943 31.823 0.070 0.000 0.654 139 V HN 0.501 nan 8.190 nan 0.000 0.451 140 A N -0.526 122.330 122.820 0.059 0.000 1.933 140 A HA -0.199 4.122 4.320 0.002 0.000 0.218 140 A C 2.245 179.839 177.584 0.016 0.000 1.175 140 A CA 1.644 53.691 52.037 0.018 0.000 0.628 140 A CB -0.384 18.628 19.000 0.020 0.000 0.814 140 A HN 0.512 nan 8.150 nan 0.000 0.444 141 E N 0.217 120.445 120.200 0.046 0.000 2.007 141 E HA -0.194 4.158 4.350 0.002 0.000 0.194 141 E C 1.923 178.538 176.600 0.025 0.000 0.999 141 E CA 1.566 57.988 56.400 0.037 0.000 0.811 141 E CB -0.567 29.163 29.700 0.050 0.000 0.762 141 E HN 0.777 nan 8.360 nan 0.000 0.450 142 E N 0.620 120.838 120.200 0.031 0.000 2.219 142 E HA -0.211 4.140 4.350 0.002 0.000 0.198 142 E C 1.717 178.328 176.600 0.019 0.000 0.998 142 E CA 0.922 57.337 56.400 0.026 0.000 0.818 142 E CB -0.110 29.609 29.700 0.032 0.000 0.741 142 E HN 0.331 nan 8.360 nan 0.000 0.477 143 Q N 0.131 119.940 119.800 0.015 0.000 2.246 143 Q HA 0.063 4.405 4.340 0.002 0.000 0.202 143 Q C -0.371 175.626 176.000 -0.004 0.000 0.883 143 Q CA -0.148 55.660 55.803 0.007 0.000 0.952 143 Q CB 0.581 29.323 28.738 0.006 0.000 1.078 143 Q HN 0.017 nan 8.270 nan 0.000 0.493 144 K N -0.277 120.120 120.400 -0.004 0.000 3.012 144 K HA -0.198 4.123 4.320 0.002 0.000 0.259 144 K C -0.340 176.245 176.600 -0.025 0.000 0.989 144 K CA 0.871 57.153 56.287 -0.009 0.000 0.728 144 K CB -2.188 30.310 32.500 -0.004 0.000 1.260 144 K HN 0.374 nan 8.250 nan 0.000 0.480 145 A N 0.542 123.333 122.820 -0.048 0.000 2.401 145 A HA 0.253 4.574 4.320 0.002 0.000 0.259 145 A C 1.280 178.798 177.584 -0.110 0.000 1.103 145 A CA -0.189 51.797 52.037 -0.084 0.000 0.789 145 A CB 0.349 19.272 19.000 -0.128 0.000 1.035 145 A HN 0.347 nan 8.150 nan 0.000 0.491 146 E N 1.165 121.309 120.200 -0.094 0.000 2.166 146 E HA 0.169 4.521 4.350 0.002 0.000 0.192 146 E C -0.415 176.053 176.600 -0.220 0.000 0.967 146 E CA 0.697 57.041 56.400 -0.094 0.000 0.840 146 E CB 0.219 29.941 29.700 0.036 0.000 0.795 146 E HN 0.724 nan 8.360 nan 0.000 0.470 147 I N 1.426 121.844 120.570 -0.252 0.000 2.478 147 I HA 0.232 4.403 4.170 0.002 0.000 0.287 147 I C -1.093 174.811 176.117 -0.355 0.000 1.042 147 I CA -0.919 60.166 61.300 -0.359 0.000 1.067 147 I CB 2.598 40.371 38.000 -0.379 0.000 1.233 147 I HN -0.185 nan 8.210 nan 0.000 0.431 148 V N 7.943 127.571 119.914 -0.476 0.000 2.384 148 V HA 0.491 4.613 4.120 0.002 0.000 0.287 148 V C -0.506 175.328 176.094 -0.434 0.000 1.020 148 V CA -0.329 61.724 62.300 -0.411 0.000 0.850 148 V CB 1.865 33.446 31.823 -0.402 0.000 0.987 148 V HN 0.443 nan 8.190 nan 0.000 0.436 149 V N 7.506 127.193 119.914 -0.378 0.000 2.385 149 V HA 0.399 4.520 4.120 0.002 0.000 0.269 149 V C 0.044 175.914 176.094 -0.372 0.000 1.043 149 V CA -0.389 61.674 62.300 -0.395 0.000 0.906 149 V CB 1.288 32.891 31.823 -0.366 0.000 0.995 149 V HN 0.686 nan 8.190 nan 0.000 0.467 150 V N 4.787 124.479 119.914 -0.370 0.000 2.347 150 V HA 0.368 4.489 4.120 0.002 0.000 0.280 150 V C 0.158 176.197 176.094 -0.092 0.000 1.021 150 V CA -0.536 61.637 62.300 -0.211 0.000 0.847 150 V CB 1.473 33.198 31.823 -0.162 0.000 0.990 150 V HN 0.937 nan 8.190 nan 0.000 0.444 151 E N 3.987 124.151 120.200 -0.059 0.000 2.174 151 E HA 0.472 4.824 4.350 0.002 0.000 0.282 151 E C -1.233 175.368 176.600 0.002 0.000 0.992 151 E CA -0.515 55.883 56.400 -0.004 0.000 0.803 151 E CB 1.808 31.535 29.700 0.045 0.000 1.090 151 E HN 0.502 nan 8.360 nan 0.000 0.396 152 V N 4.495 124.419 119.914 0.017 0.000 2.364 152 V HA 0.329 4.450 4.120 0.002 0.000 0.272 152 V C 0.943 177.014 176.094 -0.038 0.000 1.036 152 V CA -0.408 61.877 62.300 -0.024 0.000 0.880 152 V CB 1.094 32.943 31.823 0.044 0.000 0.991 152 V HN 0.782 nan 8.190 nan 0.000 0.460 153 G N 3.083 111.817 108.800 -0.110 0.000 2.634 153 G HA2 0.566 4.527 3.960 0.002 0.000 0.255 153 G HA3 0.566 4.527 3.960 0.002 0.000 0.255 153 G C 0.430 175.302 174.900 -0.047 0.000 1.205 153 G CA 0.449 45.496 45.100 -0.088 0.000 0.884 153 G HN 1.550 nan 8.290 nan 0.000 0.549 154 G N -1.307 107.484 108.800 -0.015 0.000 2.725 154 G HA2 0.162 4.123 3.960 0.002 0.000 0.220 154 G HA3 0.162 4.123 3.960 0.002 0.000 0.220 154 G C -0.207 174.717 174.900 0.039 0.000 1.357 154 G CA -0.021 45.091 45.100 0.019 0.000 0.866 154 G HN 1.288 nan 8.290 nan 0.000 0.548 155 T N 0.091 114.678 114.554 0.055 0.000 2.829 155 T HA 0.556 4.907 4.350 0.002 0.000 0.280 155 T C 0.555 175.312 174.700 0.094 0.000 0.999 155 T CA -0.237 61.906 62.100 0.072 0.000 0.983 155 T CB 1.930 70.833 68.868 0.059 0.000 0.968 155 T HN 1.045 nan 8.240 nan 0.000 0.446 156 V N 3.308 123.303 119.914 0.135 0.000 2.584 156 V HA 0.362 4.483 4.120 0.002 0.000 0.303 156 V C 1.514 177.665 176.094 0.095 0.000 1.035 156 V CA 2.041 64.419 62.300 0.129 0.000 1.172 156 V CB 0.160 32.089 31.823 0.177 0.000 0.896 156 V HN 1.302 nan 8.190 nan 0.000 0.486 157 G N 4.152 112.995 108.800 0.071 0.000 2.697 157 G HA2 -0.157 3.804 3.960 0.002 0.000 0.200 157 G HA3 -0.157 3.804 3.960 0.002 0.000 0.200 157 G C -0.068 174.862 174.900 0.050 0.000 1.106 157 G CA -0.145 44.987 45.100 0.054 0.000 0.748 157 G HN 0.634 nan 8.290 nan 0.000 0.503 158 D N 1.283 121.718 120.400 0.058 0.000 2.423 158 D HA 0.307 4.948 4.640 0.002 0.000 0.238 158 D C 2.098 178.434 176.300 0.061 0.000 1.142 158 D CA 0.395 54.428 54.000 0.055 0.000 0.884 158 D CB 0.828 41.664 40.800 0.059 0.000 1.199 158 D HN 0.629 nan 8.370 nan 0.000 0.438 159 I N -0.927 119.674 120.570 0.052 0.000 2.676 159 I HA -0.155 4.017 4.170 0.002 0.000 0.259 159 I C 1.555 177.717 176.117 0.075 0.000 1.194 159 I CA 0.737 62.069 61.300 0.054 0.000 1.473 159 I CB -0.331 37.691 38.000 0.037 0.000 1.096 159 I HN 0.330 nan 8.210 nan 0.000 0.443 160 E N 2.327 122.579 120.200 0.087 0.000 2.265 160 E HA -0.180 4.171 4.350 0.002 0.000 0.196 160 E C 1.977 178.703 176.600 0.211 0.000 0.996 160 E CA 1.467 57.942 56.400 0.125 0.000 0.832 160 E CB -0.405 29.364 29.700 0.116 0.000 0.756 160 E HN 0.707 nan 8.360 nan 0.000 0.491 161 S N 0.200 116.013 115.700 0.189 0.000 2.524 161 S HA 0.046 4.517 4.470 0.002 0.000 0.216 161 S C 1.802 176.536 174.600 0.222 0.000 0.987 161 S CA -0.193 58.166 58.200 0.265 0.000 0.909 161 S CB -0.030 63.273 63.200 0.172 0.000 0.781 161 S HN 0.020 nan 8.310 nan 0.000 0.521 162 L N 2.622 123.921 121.223 0.127 0.000 2.013 162 L HA 0.027 4.368 4.340 0.002 0.000 0.212 162 L C -0.674 176.212 176.870 0.027 0.000 1.073 162 L CA 1.637 56.518 54.840 0.069 0.000 0.753 162 L CB -2.127 39.957 42.059 0.043 0.000 0.890 162 L HN 0.236 nan 8.230 nan 0.000 0.432 163 P HA -0.139 nan 4.420 nan 0.000 0.218 163 P C 1.677 178.839 177.300 -0.230 0.000 1.149 163 P CA 1.267 64.260 63.100 -0.179 0.000 0.817 163 P CB -0.039 31.488 31.700 -0.288 0.000 0.785 164 F N -1.283 118.701 119.950 0.057 0.000 2.234 164 F HA -0.014 4.514 4.527 0.002 0.000 0.296 164 F C 2.195 178.007 175.800 0.020 0.000 1.089 164 F CA 0.938 58.966 58.000 0.047 0.000 1.343 164 F CB -1.242 37.788 39.000 0.051 0.000 1.040 164 F HN -0.207 nan 8.300 nan 0.000 0.498 165 L N -0.321 121.006 121.223 0.174 0.000 2.056 165 L HA -0.171 4.170 4.340 0.002 0.000 0.207 165 L C 2.486 179.372 176.870 0.027 0.000 1.078 165 L CA 1.425 56.316 54.840 0.085 0.000 0.749 165 L CB -0.565 41.534 42.059 0.067 0.000 0.901 165 L HN 0.075 nan 8.230 nan 0.000 0.433 166 E N 0.774 120.982 120.200 0.012 0.000 2.106 166 E HA -0.175 4.176 4.350 0.002 0.000 0.192 166 E C 2.063 178.663 176.600 0.000 0.000 0.984 166 E CA 1.467 57.858 56.400 -0.014 0.000 0.806 166 E CB -0.042 29.638 29.700 -0.033 0.000 0.750 166 E HN 0.347 nan 8.360 nan 0.000 0.458 167 A N 1.126 123.961 122.820 0.024 0.000 1.873 167 A HA -0.102 4.220 4.320 0.002 0.000 0.215 167 A C 2.374 180.058 177.584 0.167 0.000 1.186 167 A CA 1.694 53.782 52.037 0.085 0.000 0.616 167 A CB -0.972 18.100 19.000 0.120 0.000 0.823 167 A HN 0.513 nan 8.150 nan 0.000 0.442 168 I N -2.712 117.870 120.570 0.019 0.000 2.394 168 I HA -0.121 4.050 4.170 0.002 0.000 0.251 168 I C 2.335 178.359 176.117 -0.155 0.000 1.136 168 I CA 1.767 62.853 61.300 -0.357 0.000 1.425 168 I CB -0.387 37.080 38.000 -0.887 0.000 1.079 168 I HN 0.277 nan 8.210 nan 0.000 0.425 169 R N 1.318 121.809 120.500 -0.014 0.000 2.081 169 R HA -0.189 4.152 4.340 0.002 0.000 0.235 169 R C 2.292 178.632 176.300 0.067 0.000 1.131 169 R CA 2.035 58.131 56.100 -0.006 0.000 0.960 169 R CB -0.313 29.948 30.300 -0.063 0.000 0.856 169 R HN 0.554 nan 8.270 nan 0.000 0.436 170 Q N -0.694 119.146 119.800 0.066 0.000 2.291 170 Q HA -0.162 4.179 4.340 0.002 0.000 0.206 170 Q C 1.773 177.819 176.000 0.076 0.000 0.976 170 Q CA 1.273 57.110 55.803 0.056 0.000 0.875 170 Q CB -0.087 28.642 28.738 -0.016 0.000 0.927 170 Q HN 0.331 nan 8.270 nan 0.000 0.450 171 F N 0.522 120.469 119.950 -0.003 0.000 2.269 171 F HA -0.185 4.343 4.527 0.002 0.000 0.301 171 F C 2.442 178.301 175.800 0.099 0.000 1.082 171 F CA 1.158 59.160 58.000 0.003 0.000 1.360 171 F CB -0.052 38.935 39.000 -0.022 0.000 1.041 171 F HN -0.017 nan 8.300 nan 0.000 0.512 172 R N 0.070 120.776 120.500 0.344 0.000 2.083 172 R HA -0.229 4.112 4.340 0.002 0.000 0.237 172 R C 2.131 178.552 176.300 0.203 0.000 1.137 172 R CA 1.890 58.168 56.100 0.297 0.000 0.951 172 R CB -1.121 29.321 30.300 0.236 0.000 0.851 172 R HN 0.281 nan 8.270 nan 0.000 0.434 173 F N 1.111 121.088 119.950 0.045 0.000 2.146 173 F HA -0.085 4.443 4.527 0.002 0.000 0.298 173 F C 1.435 177.226 175.800 -0.015 0.000 1.096 173 F CA 1.748 59.751 58.000 0.005 0.000 1.275 173 F CB -0.281 38.704 39.000 -0.025 0.000 1.008 173 F HN 0.071 nan 8.300 nan 0.000 0.480 174 D N 0.273 120.562 120.400 -0.184 0.000 2.117 174 D HA -0.143 4.499 4.640 0.002 0.000 0.197 174 D C 2.039 178.192 176.300 -0.245 0.000 0.987 174 D CA 1.409 55.216 54.000 -0.322 0.000 0.829 174 D CB -0.353 40.260 40.800 -0.312 0.000 0.961 174 D HN 0.379 nan 8.370 nan 0.000 0.460 175 E N 0.200 120.347 120.200 -0.088 0.000 2.371 175 E HA 0.224 4.575 4.350 0.002 0.000 0.194 175 E C 1.344 177.951 176.600 0.012 0.000 1.012 175 E CA 0.537 56.953 56.400 0.027 0.000 0.860 175 E CB 0.208 30.026 29.700 0.196 0.000 0.811 175 E HN 0.238 nan 8.360 nan 0.000 0.502 176 G N 1.976 110.757 108.800 -0.033 0.000 2.756 176 G HA2 -0.272 3.689 3.960 0.002 0.000 0.678 176 G HA3 -0.272 3.689 3.960 0.002 0.000 0.678 176 G C -0.541 174.391 174.900 0.052 0.000 1.349 176 G CA -0.203 44.885 45.100 -0.019 0.000 0.847 176 G HN 0.201 nan 8.290 nan 0.000 0.548 177 E N 0.342 120.570 120.200 0.047 0.000 2.414 177 E HA 0.411 4.762 4.350 0.002 0.000 0.263 177 E C 1.545 178.187 176.600 0.068 0.000 1.000 177 E CA 1.182 57.622 56.400 0.066 0.000 0.914 177 E CB -0.113 29.619 29.700 0.053 0.000 0.948 177 E HN 2.401 nan 8.360 nan 0.000 0.444 178 G N 4.279 113.130 108.800 0.084 0.000 2.179 178 G HA2 -0.279 3.682 3.960 0.002 0.000 0.260 178 G HA3 -0.279 3.682 3.960 0.002 0.000 0.260 178 G C 0.532 175.474 174.900 0.071 0.000 0.977 178 G CA 0.399 45.543 45.100 0.072 0.000 0.641 178 G HN 0.654 nan 8.290 nan 0.000 0.533 179 N N 0.340 119.102 118.700 0.102 0.000 2.205 179 N HA 0.174 4.915 4.740 0.002 0.000 0.201 179 N C 0.648 176.264 175.510 0.176 0.000 1.128 179 N CA 1.185 54.306 53.050 0.118 0.000 0.867 179 N CB 0.984 39.558 38.487 0.144 0.000 0.996 179 N HN 0.836 nan 8.380 nan 0.000 0.503 180 T N -1.887 112.781 114.554 0.191 0.000 2.909 180 T HA 0.672 5.024 4.350 0.002 0.000 0.299 180 T C -0.808 174.004 174.700 0.186 0.000 1.073 180 T CA -0.756 61.475 62.100 0.218 0.000 0.999 180 T CB 2.364 71.473 68.868 0.402 0.000 1.098 180 T HN -0.056 nan 8.240 nan 0.000 0.477 181 L N 2.034 123.285 121.223 0.048 0.000 2.445 181 L HA 0.653 4.994 4.340 0.002 0.000 0.262 181 L C -1.950 174.913 176.870 -0.012 0.000 0.974 181 L CA -1.140 53.764 54.840 0.106 0.000 0.822 181 L CB 2.019 44.078 42.059 0.000 0.000 1.339 181 L HN 0.838 nan 8.230 nan 0.000 0.409 182 Y N 4.384 124.767 120.300 0.139 0.000 2.331 182 Y HA 0.570 5.121 4.550 0.002 0.000 0.334 182 Y C -0.593 175.372 175.900 0.107 0.000 0.960 182 Y CA -0.690 57.503 58.100 0.154 0.000 1.130 182 Y CB 1.825 40.357 38.460 0.120 0.000 1.164 182 Y HN 0.311 nan 8.280 nan 0.000 0.458 183 L N 3.657 124.999 121.223 0.198 0.000 2.334 183 L HA 0.497 4.838 4.340 0.002 0.000 0.276 183 L C -0.794 176.217 176.870 0.235 0.000 1.014 183 L CA -0.672 54.264 54.840 0.160 0.000 0.815 183 L CB 1.245 43.336 42.059 0.053 0.000 1.268 183 L HN 0.608 nan 8.230 nan 0.000 0.428 184 H N 2.561 121.687 119.070 0.094 0.000 2.744 184 H HA 0.584 5.141 4.556 0.002 0.000 0.339 184 H C -1.461 173.907 175.328 0.066 0.000 1.004 184 H CA -0.683 55.416 56.048 0.084 0.000 1.257 184 H CB 1.479 31.297 29.762 0.094 0.000 1.552 184 H HN 0.427 nan 8.280 nan 0.000 0.522 185 L N 5.366 126.447 121.223 -0.237 0.000 2.275 185 L HA 0.581 4.922 4.340 0.002 0.000 0.288 185 L C -0.373 176.303 176.870 -0.322 0.000 1.046 185 L CA 0.045 54.766 54.840 -0.198 0.000 0.805 185 L CB 0.826 42.819 42.059 -0.111 0.000 1.193 185 L HN 0.903 nan 8.230 nan 0.000 0.426 186 T N 2.264 116.706 114.554 -0.187 0.000 2.865 186 T HA 0.634 4.985 4.350 0.002 0.000 0.294 186 T C -0.895 173.781 174.700 -0.041 0.000 1.119 186 T CA -0.894 61.125 62.100 -0.135 0.000 1.007 186 T CB 1.240 70.055 68.868 -0.088 0.000 1.225 186 T HN 0.614 nan 8.240 nan 0.000 0.515 187 L N 1.171 122.387 121.223 -0.012 0.000 2.309 187 L HA 0.777 5.118 4.340 0.002 0.000 0.282 187 L C -1.034 175.863 176.870 0.045 0.000 1.036 187 L CA -0.600 54.252 54.840 0.020 0.000 0.806 187 L CB 1.560 43.630 42.059 0.019 0.000 1.220 187 L HN 0.613 nan 8.230 nan 0.000 0.429 188 V N 6.950 126.913 119.914 0.082 0.000 2.266 188 V HA 0.386 4.507 4.120 0.002 0.000 0.271 188 V C -2.103 174.085 176.094 0.157 0.000 1.032 188 V CA -1.490 60.886 62.300 0.126 0.000 0.806 188 V CB 0.860 32.789 31.823 0.177 0.000 1.052 188 V HN 0.756 nan 8.190 nan 0.000 0.449 189 P HA 0.024 nan 4.420 nan 0.000 0.266 189 P C -1.165 176.164 177.300 0.049 0.000 1.193 189 P CA 0.249 63.385 63.100 0.060 0.000 0.770 189 P CB 0.313 32.020 31.700 0.012 0.000 0.836 190 Y N 2.741 122.962 120.300 -0.131 0.000 2.331 190 Y HA 0.482 5.034 4.550 0.002 0.000 0.334 190 Y C -1.375 174.399 175.900 -0.210 0.000 0.960 190 Y CA -1.010 56.908 58.100 -0.304 0.000 1.130 190 Y CB 0.935 39.129 38.460 -0.444 0.000 1.164 190 Y HN 0.074 nan 8.280 nan 0.000 0.458 191 L N 6.413 127.223 121.223 -0.688 0.000 2.277 191 L HA 0.322 4.663 4.340 0.002 0.000 0.284 191 L C 1.215 177.790 176.870 -0.491 0.000 1.028 191 L CA -0.118 54.478 54.840 -0.407 0.000 0.835 191 L CB 1.111 42.995 42.059 -0.293 0.000 1.215 191 L HN 0.736 nan 8.230 nan 0.000 0.425 192 E N 1.277 121.384 120.200 -0.156 0.000 2.085 192 E HA -0.197 4.155 4.350 0.002 0.000 0.194 192 E C 1.772 178.329 176.600 -0.071 0.000 0.994 192 E CA 1.825 58.222 56.400 -0.005 0.000 0.801 192 E CB 0.205 29.955 29.700 0.083 0.000 0.743 192 E HN 0.838 nan 8.360 nan 0.000 0.453 193 T N -0.889 113.618 114.554 -0.080 0.000 2.597 193 T HA -0.169 4.182 4.350 0.002 0.000 0.267 193 T C 2.127 176.775 174.700 -0.086 0.000 1.053 193 T CA 2.115 64.176 62.100 -0.066 0.000 1.165 193 T CB -0.528 68.302 68.868 -0.062 0.000 0.863 193 T HN -0.018 nan 8.240 nan 0.000 0.427 194 S N 0.695 116.312 115.700 -0.138 0.000 2.501 194 S HA 0.375 4.846 4.470 0.002 0.000 0.220 194 S C 1.306 175.799 174.600 -0.178 0.000 0.997 194 S CA 1.022 59.138 58.200 -0.140 0.000 0.919 194 S CB -0.548 62.560 63.200 -0.153 0.000 0.778 194 S HN 1.076 nan 8.310 nan 0.000 0.523 195 E N 1.205 121.242 120.200 -0.272 0.000 2.389 195 E HA -0.254 4.097 4.350 0.002 0.000 0.243 195 E C -0.103 176.245 176.600 -0.420 0.000 1.154 195 E CA 1.344 57.571 56.400 -0.289 0.000 0.723 195 E CB -2.667 27.022 29.700 -0.019 0.000 1.261 195 E HN 0.891 nan 8.360 nan 0.000 0.390 196 E N -1.287 118.518 120.200 -0.657 0.000 2.288 196 E HA 0.771 5.122 4.350 0.002 0.000 0.268 196 E C -0.612 175.667 176.600 -0.534 0.000 0.885 196 E CA -1.246 54.915 56.400 -0.398 0.000 0.767 196 E CB 1.480 31.073 29.700 -0.178 0.000 1.220 196 E HN 0.191 nan 8.360 nan 0.000 0.427 197 F N 1.305 121.170 119.950 -0.143 0.000 2.384 197 F HA 0.342 4.870 4.527 0.002 0.000 0.338 197 F C 0.558 176.315 175.800 -0.071 0.000 1.103 197 F CA -0.577 57.401 58.000 -0.037 0.000 1.157 197 F CB 1.122 40.164 39.000 0.070 0.000 1.167 197 F HN 0.132 nan 8.300 nan 0.000 0.529 198 K N 1.382 121.845 120.400 0.104 0.000 2.339 198 K HA 0.244 4.565 4.320 0.002 0.000 0.264 198 K C 0.613 177.225 176.600 0.020 0.000 0.986 198 K CA -0.197 56.099 56.287 0.014 0.000 0.866 198 K CB 1.331 33.808 32.500 -0.038 0.000 1.103 198 K HN 0.740 nan 8.250 nan 0.000 0.441 199 T N -1.518 113.018 114.554 -0.030 0.000 3.086 199 T HA 0.040 4.391 4.350 0.002 0.000 0.250 199 T C 1.480 176.112 174.700 -0.114 0.000 1.074 199 T CA 0.080 62.152 62.100 -0.047 0.000 0.988 199 T CB 0.255 69.090 68.868 -0.056 0.000 0.988 199 T HN 0.230 nan 8.240 nan 0.000 0.530 200 K N 2.585 122.881 120.400 -0.174 0.000 2.032 200 K HA 0.055 4.376 4.320 0.002 0.000 0.209 200 K C -0.897 175.505 176.600 -0.329 0.000 1.048 200 K CA 1.130 57.228 56.287 -0.314 0.000 0.927 200 K CB -1.292 31.021 32.500 -0.312 0.000 0.712 200 K HN 0.291 nan 8.250 nan 0.000 0.441 201 P HA -0.117 nan 4.420 nan 0.000 0.216 201 P C 0.945 178.252 177.300 0.012 0.000 1.153 201 P CA 1.660 64.735 63.100 -0.042 0.000 0.858 201 P CB -0.078 31.623 31.700 0.002 0.000 0.789 202 T N -0.561 113.997 114.554 0.006 0.000 2.746 202 T HA -0.204 4.147 4.350 0.002 0.000 0.267 202 T C 1.841 176.590 174.700 0.082 0.000 1.039 202 T CA 1.374 63.510 62.100 0.060 0.000 1.142 202 T CB -0.734 68.165 68.868 0.052 0.000 0.866 202 T HN 0.297 nan 8.240 nan 0.000 0.444 203 Q N -0.179 119.629 119.800 0.013 0.000 2.061 203 Q HA -0.175 4.166 4.340 0.002 0.000 0.204 203 Q C 2.346 178.436 176.000 0.149 0.000 0.984 203 Q CA 1.470 57.304 55.803 0.050 0.000 0.846 203 Q CB -0.235 28.474 28.738 -0.047 0.000 0.902 203 Q HN 0.593 nan 8.270 nan 0.000 0.421 204 H N -0.497 118.605 119.070 0.053 0.000 2.357 204 H HA -0.039 4.518 4.556 0.002 0.000 0.301 204 H C 2.347 177.711 175.328 0.061 0.000 1.082 204 H CA 1.399 57.476 56.048 0.047 0.000 1.342 204 H CB -0.549 29.234 29.762 0.035 0.000 1.389 204 H HN 0.145 nan 8.280 nan 0.000 0.511 205 S N -0.021 115.811 115.700 0.220 0.000 2.368 205 S HA -0.113 4.359 4.470 0.002 0.000 0.225 205 S C 2.372 177.062 174.600 0.149 0.000 1.030 205 S CA 1.234 59.558 58.200 0.206 0.000 0.999 205 S CB -0.453 62.913 63.200 0.277 0.000 0.844 205 S HN 0.151 nan 8.310 nan 0.000 0.459 206 V N 2.039 122.039 119.914 0.143 0.000 2.407 206 V HA -0.118 4.003 4.120 0.002 0.000 0.248 206 V C 2.809 178.919 176.094 0.026 0.000 1.055 206 V CA 1.679 64.009 62.300 0.051 0.000 1.049 206 V CB -1.293 30.587 31.823 0.095 0.000 0.662 206 V HN 0.609 nan 8.190 nan 0.000 0.455 207 A N -0.368 122.496 122.820 0.074 0.000 1.933 207 A HA -0.210 4.111 4.320 0.002 0.000 0.218 207 A C 2.394 179.988 177.584 0.017 0.000 1.175 207 A CA 2.400 54.468 52.037 0.052 0.000 0.628 207 A CB -0.845 18.206 19.000 0.085 0.000 0.814 207 A HN 0.497 nan 8.150 nan 0.000 0.444 208 T N 0.181 114.750 114.554 0.024 0.000 2.777 208 T HA -0.047 4.304 4.350 0.002 0.000 0.266 208 T C 1.820 176.506 174.700 -0.023 0.000 1.040 208 T CA 1.178 63.282 62.100 0.006 0.000 1.141 208 T CB -0.311 68.575 68.868 0.030 0.000 0.868 208 T HN 0.347 nan 8.240 nan 0.000 0.444 209 L N 0.591 121.780 121.223 -0.058 0.000 2.012 209 L HA -0.128 4.213 4.340 0.002 0.000 0.210 209 L C 2.917 179.733 176.870 -0.089 0.000 1.073 209 L CA 1.514 56.287 54.840 -0.112 0.000 0.748 209 L CB -0.321 41.593 42.059 -0.242 0.000 0.891 209 L HN 0.196 nan 8.230 nan 0.000 0.431 210 R N -0.639 119.819 120.500 -0.070 0.000 2.152 210 R HA -0.133 4.208 4.340 0.002 0.000 0.232 210 R C 2.159 178.429 176.300 -0.050 0.000 1.117 210 R CA 1.108 57.172 56.100 -0.060 0.000 0.981 210 R CB -0.599 29.680 30.300 -0.036 0.000 0.870 210 R HN 0.455 nan 8.270 nan 0.000 0.451 211 G N 0.674 109.451 108.800 -0.038 0.000 2.443 211 G HA2 -0.171 3.790 3.960 0.002 0.000 0.219 211 G HA3 -0.171 3.790 3.960 0.002 0.000 0.219 211 G C 1.280 176.159 174.900 -0.036 0.000 1.131 211 G CA 0.934 46.015 45.100 -0.031 0.000 0.775 211 G HN 0.334 nan 8.290 nan 0.000 0.547 212 V N -2.726 117.163 119.914 -0.042 0.000 3.514 212 V HA 0.606 4.728 4.120 0.002 0.000 0.301 212 V C 1.464 177.521 176.094 -0.061 0.000 1.346 212 V CA 0.388 62.663 62.300 -0.041 0.000 1.156 212 V CB -0.491 31.316 31.823 -0.027 0.000 1.029 212 V HN 1.000 nan 8.190 nan 0.000 0.428 213 G N 0.769 109.525 108.800 -0.073 0.000 2.141 213 G HA2 -0.203 3.758 3.960 0.002 0.000 0.231 213 G HA3 -0.203 3.758 3.960 0.002 0.000 0.231 213 G C -0.190 174.627 174.900 -0.139 0.000 0.984 213 G CA 0.222 45.266 45.100 -0.092 0.000 0.660 213 G HN 0.611 nan 8.290 nan 0.000 0.525 214 I N 0.423 120.901 120.570 -0.154 0.000 2.433 214 I HA 0.502 4.673 4.170 0.002 0.000 0.292 214 I C -0.011 175.991 176.117 -0.192 0.000 1.001 214 I CA -1.022 60.135 61.300 -0.239 0.000 1.119 214 I CB 1.970 39.824 38.000 -0.245 0.000 1.289 214 I HN 0.070 nan 8.210 nan 0.000 0.438 215 Q N 9.336 129.010 119.800 -0.210 0.000 2.368 215 Q HA 0.446 4.787 4.340 0.002 0.000 0.263 215 Q C -2.559 173.390 176.000 -0.085 0.000 1.009 215 Q CA -2.015 53.720 55.803 -0.114 0.000 0.818 215 Q CB 1.464 30.156 28.738 -0.076 0.000 1.239 215 Q HN 0.242 nan 8.270 nan 0.000 0.464 216 P HA 0.074 nan 4.420 nan 0.000 0.271 216 P C -0.651 176.727 177.300 0.129 0.000 1.216 216 P CA 0.069 63.220 63.100 0.085 0.000 0.776 216 P CB 1.154 32.913 31.700 0.098 0.000 0.881 217 D N 1.540 122.053 120.400 0.188 0.000 2.240 217 D HA 0.119 4.760 4.640 0.002 0.000 0.206 217 D C 0.781 177.199 176.300 0.197 0.000 0.963 217 D CA 1.076 55.194 54.000 0.198 0.000 0.863 217 D CB 0.531 41.447 40.800 0.195 0.000 0.973 217 D HN 0.365 nan 8.370 nan 0.000 0.501 218 I N 1.067 121.730 120.570 0.155 0.000 2.647 218 I HA 0.266 4.437 4.170 0.002 0.000 0.295 218 I C -0.870 175.365 176.117 0.196 0.000 1.078 218 I CA -0.636 60.760 61.300 0.160 0.000 1.048 218 I CB 2.887 40.942 38.000 0.092 0.000 1.239 218 I HN -0.321 nan 8.210 nan 0.000 0.421 219 L N 5.953 127.301 121.223 0.209 0.000 2.346 219 L HA 0.652 4.994 4.340 0.002 0.000 0.276 219 L C -0.956 176.032 176.870 0.196 0.000 1.006 219 L CA -1.010 53.940 54.840 0.182 0.000 0.817 219 L CB 2.123 44.267 42.059 0.142 0.000 1.272 219 L HN 0.218 nan 8.230 nan 0.000 0.421 220 V N 4.492 124.485 119.914 0.133 0.000 2.448 220 V HA 0.439 4.560 4.120 0.002 0.000 0.295 220 V C -0.051 176.077 176.094 0.057 0.000 1.025 220 V CA -0.442 61.928 62.300 0.117 0.000 0.859 220 V CB 1.966 33.821 31.823 0.052 0.000 0.988 220 V HN 0.504 nan 8.190 nan 0.000 0.431 221 L N 5.011 126.273 121.223 0.064 0.000 2.296 221 L HA 0.681 5.022 4.340 0.002 0.000 0.286 221 L C -0.096 176.797 176.870 0.039 0.000 1.023 221 L CA -0.594 54.270 54.840 0.041 0.000 0.812 221 L CB 1.575 43.655 42.059 0.035 0.000 1.223 221 L HN 0.551 nan 8.230 nan 0.000 0.421 222 R N 2.047 122.568 120.500 0.034 0.000 2.387 222 R HA 0.654 4.995 4.340 0.002 0.000 0.314 222 R C -0.857 175.484 176.300 0.069 0.000 0.958 222 R CA -0.060 56.061 56.100 0.036 0.000 0.846 222 R CB 1.849 32.155 30.300 0.009 0.000 1.147 222 R HN 0.690 nan 8.270 nan 0.000 0.447 223 S N 2.097 117.852 115.700 0.091 0.000 2.638 223 S HA 0.574 5.045 4.470 0.002 0.000 0.274 223 S C 0.537 175.189 174.600 0.086 0.000 1.157 223 S CA -0.066 58.216 58.200 0.137 0.000 0.826 223 S CB 1.396 64.775 63.200 0.298 0.000 1.139 223 S HN 0.683 nan 8.310 nan 0.000 0.474 224 A N 1.219 124.076 122.820 0.061 0.000 1.940 224 A HA 0.296 4.617 4.320 0.002 0.000 0.219 224 A C 1.390 178.938 177.584 -0.059 0.000 1.176 224 A CA 2.008 54.036 52.037 -0.015 0.000 0.631 224 A CB -1.030 17.945 19.000 -0.042 0.000 0.814 224 A HN 1.326 nan 8.150 nan 0.000 0.446 225 R N -0.036 120.434 120.500 -0.050 0.000 2.854 225 R HA 0.631 4.972 4.340 0.002 0.000 0.271 225 R C -3.090 173.297 176.300 0.145 0.000 0.996 225 R CA -1.794 54.288 56.100 -0.030 0.000 0.961 225 R CB -0.469 29.699 30.300 -0.220 0.000 1.182 225 R HN 0.286 nan 8.270 nan 0.000 0.479 226 P HA 0.087 nan 4.420 nan 0.000 0.266 226 P C -0.419 176.891 177.300 0.017 0.000 1.195 226 P CA -0.101 63.032 63.100 0.055 0.000 0.768 226 P CB 0.709 32.422 31.700 0.021 0.000 0.838 227 V N 6.216 126.083 119.914 -0.078 0.000 2.427 227 V HA 0.120 4.241 4.120 0.002 0.000 0.268 227 V C -1.737 174.168 176.094 -0.315 0.000 1.046 227 V CA -1.337 60.766 62.300 -0.329 0.000 0.970 227 V CB 0.153 31.854 31.823 -0.203 0.000 1.001 227 V HN 0.561 nan 8.190 nan 0.000 0.476 228 P HA 0.032 nan 4.420 nan 0.000 0.268 228 P C 0.944 178.130 177.300 -0.190 0.000 1.208 228 P CA -0.076 62.870 63.100 -0.256 0.000 0.777 228 P CB 0.675 32.220 31.700 -0.259 0.000 0.875 229 E N 1.952 122.084 120.200 -0.113 0.000 2.204 229 E HA -0.262 4.089 4.350 0.002 0.000 0.195 229 E C 1.887 178.438 176.600 -0.081 0.000 0.990 229 E CA 1.608 57.955 56.400 -0.089 0.000 0.821 229 E CB -0.053 29.611 29.700 -0.060 0.000 0.750 229 E HN 0.524 nan 8.360 nan 0.000 0.477 230 E N 0.331 120.484 120.200 -0.078 0.000 2.051 230 E HA -0.134 4.218 4.350 0.002 0.000 0.192 230 E C 2.070 178.634 176.600 -0.060 0.000 0.991 230 E CA 1.509 57.878 56.400 -0.051 0.000 0.799 230 E CB -0.930 28.751 29.700 -0.032 0.000 0.748 230 E HN 0.212 nan 8.360 nan 0.000 0.449 231 V N 0.537 120.378 119.914 -0.122 0.000 2.358 231 V HA -0.171 3.950 4.120 0.002 0.000 0.246 231 V C 2.637 178.678 176.094 -0.088 0.000 1.047 231 V CA 1.907 64.133 62.300 -0.124 0.000 1.035 231 V CB -0.513 31.138 31.823 -0.286 0.000 0.658 231 V HN 0.413 nan 8.190 nan 0.000 0.452 232 R N -0.349 120.084 120.500 -0.111 0.000 2.096 232 R HA -0.124 4.217 4.340 0.002 0.000 0.235 232 R C 2.548 178.818 176.300 -0.051 0.000 1.127 232 R CA 1.498 57.549 56.100 -0.082 0.000 0.968 232 R CB -0.237 30.000 30.300 -0.105 0.000 0.861 232 R HN 0.365 nan 8.270 nan 0.000 0.440 233 R N 0.351 120.824 120.500 -0.044 0.000 2.148 233 R HA -0.081 4.260 4.340 0.002 0.000 0.223 233 R C 2.013 178.328 176.300 0.025 0.000 1.088 233 R CA 1.138 57.224 56.100 -0.022 0.000 0.985 233 R CB 0.105 30.389 30.300 -0.026 0.000 0.880 233 R HN 0.031 nan 8.270 nan 0.000 0.451 234 K N -0.033 120.394 120.400 0.045 0.000 2.031 234 K HA -0.069 4.252 4.320 0.002 0.000 0.205 234 K C 1.780 178.495 176.600 0.191 0.000 1.049 234 K CA 1.250 57.616 56.287 0.132 0.000 0.939 234 K CB 0.075 32.622 32.500 0.078 0.000 0.717 234 K HN -0.002 nan 8.250 nan 0.000 0.438 235 V N 1.660 121.632 119.914 0.096 0.000 2.332 235 V HA -0.296 3.826 4.120 0.002 0.000 0.248 235 V C 2.459 178.623 176.094 0.116 0.000 1.055 235 V CA 2.067 64.428 62.300 0.102 0.000 1.038 235 V CB -0.787 31.066 31.823 0.049 0.000 0.651 235 V HN 0.512 nan 8.190 nan 0.000 0.450 236 A N -0.243 122.615 122.820 0.064 0.000 1.883 236 A HA -0.233 4.089 4.320 0.002 0.000 0.217 236 A C 2.178 179.779 177.584 0.027 0.000 1.186 236 A CA 2.208 54.264 52.037 0.032 0.000 0.624 236 A CB -0.680 18.313 19.000 -0.013 0.000 0.822 236 A HN 0.452 nan 8.150 nan 0.000 0.444 237 L N -1.706 119.534 121.223 0.028 0.000 2.079 237 L HA -0.079 4.262 4.340 0.002 0.000 0.210 237 L C 1.496 178.234 176.870 -0.219 0.000 1.081 237 L CA 1.819 56.602 54.840 -0.096 0.000 0.752 237 L CB -0.527 41.471 42.059 -0.101 0.000 0.896 237 L HN 0.358 nan 8.230 nan 0.000 0.433 238 F N -1.502 118.447 119.950 -0.003 0.000 2.660 238 F HA 0.160 4.688 4.527 0.002 0.000 0.302 238 F C 1.506 177.314 175.800 0.014 0.000 1.103 238 F CA 0.617 58.619 58.000 0.004 0.000 1.340 238 F CB -0.375 38.625 39.000 0.001 0.000 1.048 238 F HN 0.202 nan 8.300 nan 0.000 0.551 239 T N -4.719 109.908 114.554 0.122 0.000 3.087 239 T HA 0.119 4.470 4.350 0.002 0.000 0.283 239 T C 0.667 175.396 174.700 0.049 0.000 0.956 239 T CA -0.128 62.030 62.100 0.096 0.000 0.894 239 T CB -0.625 68.307 68.868 0.107 0.000 1.160 239 T HN 0.284 nan 8.240 nan 0.000 0.532 240 N N 0.401 119.110 118.700 0.015 0.000 2.740 240 N HA -0.151 4.590 4.740 0.002 0.000 0.248 240 N C -1.091 174.429 175.510 0.017 0.000 1.062 240 N CA 0.069 53.117 53.050 -0.003 0.000 0.704 240 N CB -0.924 37.560 38.487 -0.005 0.000 0.968 240 N HN 0.375 nan 8.380 nan 0.000 0.547 241 V N 1.683 121.612 119.914 0.025 0.000 2.540 241 V HA 0.382 4.503 4.120 0.002 0.000 0.302 241 V C 0.506 176.602 176.094 0.004 0.000 1.035 241 V CA -0.771 61.558 62.300 0.048 0.000 0.873 241 V CB 1.682 33.556 31.823 0.084 0.000 0.992 241 V HN 0.198 nan 8.190 nan 0.000 0.428 242 R N 4.582 125.063 120.500 -0.032 0.000 2.585 242 R HA 0.070 4.411 4.340 0.002 0.000 0.275 242 R C -1.717 174.519 176.300 -0.108 0.000 1.018 242 R CA -0.964 55.062 56.100 -0.124 0.000 1.072 242 R CB 0.175 30.288 30.300 -0.313 0.000 0.953 242 R HN 0.448 nan 8.270 nan 0.000 0.419 243 P HA -0.165 nan 4.420 nan 0.000 0.216 243 P C 1.169 178.367 177.300 -0.170 0.000 1.150 243 P CA 1.444 64.476 63.100 -0.113 0.000 0.843 243 P CB 0.111 31.755 31.700 -0.093 0.000 0.787 244 G N -2.075 106.621 108.800 -0.173 0.000 2.625 244 G HA2 -0.188 3.773 3.960 0.002 0.000 0.214 244 G HA3 -0.188 3.773 3.960 0.002 0.000 0.214 244 G C 0.867 175.669 174.900 -0.163 0.000 1.132 244 G CA 0.385 45.382 45.100 -0.173 0.000 0.782 244 G HN 0.441 nan 8.290 nan 0.000 0.538 245 H N -1.160 117.755 119.070 -0.260 0.000 2.505 245 H HA 0.345 4.903 4.556 0.002 0.000 0.286 245 H C -0.484 174.678 175.328 -0.277 0.000 1.072 245 H CA -0.596 55.345 56.048 -0.178 0.000 1.141 245 H CB 1.053 30.831 29.762 0.026 0.000 1.550 245 H HN 0.077 nan 8.280 nan 0.000 0.547 246 V N 1.823 121.483 119.914 -0.423 0.000 2.409 246 V HA 0.257 4.379 4.120 0.002 0.000 0.291 246 V C -0.684 175.071 176.094 -0.566 0.000 1.020 246 V CA -0.490 61.641 62.300 -0.281 0.000 0.848 246 V CB 1.014 32.755 31.823 -0.137 0.000 0.990 246 V HN 0.152 nan 8.190 nan 0.000 0.430 247 F N 1.020 120.982 119.950 0.019 0.000 2.593 247 F HA 0.647 5.175 4.527 0.002 0.000 0.320 247 F C 0.540 176.331 175.800 -0.014 0.000 1.060 247 F CA -0.717 57.283 58.000 -0.001 0.000 0.940 247 F CB 2.136 41.132 39.000 -0.007 0.000 1.268 247 F HN 0.311 nan 8.300 nan 0.000 0.475 248 S N 0.215 116.023 115.700 0.180 0.000 2.525 248 S HA 0.434 4.905 4.470 0.002 0.000 0.290 248 S C -0.392 174.253 174.600 0.074 0.000 1.152 248 S CA -0.724 57.526 58.200 0.083 0.000 1.072 248 S CB 1.521 64.741 63.200 0.034 0.000 1.027 248 S HN 0.534 nan 8.310 nan 0.000 0.500 249 S N 4.126 119.852 115.700 0.043 0.000 2.269 249 S HA 0.389 4.861 4.470 0.002 0.000 0.194 249 S C -2.452 172.154 174.600 0.010 0.000 1.547 249 S CA -1.641 56.567 58.200 0.013 0.000 1.186 249 S CB -0.019 63.178 63.200 -0.005 0.000 1.069 249 S HN 0.487 nan 8.310 nan 0.000 0.473 250 P HA 0.244 nan 4.420 nan 0.000 0.276 250 P C -0.329 176.968 177.300 -0.005 0.000 1.252 250 P CA -0.268 62.837 63.100 0.008 0.000 0.802 250 P CB 0.550 32.255 31.700 0.010 0.000 1.035 251 T N -1.386 113.163 114.554 -0.008 0.000 2.794 251 T HA 0.511 4.862 4.350 0.002 0.000 0.296 251 T C 0.423 175.109 174.700 -0.024 0.000 0.949 251 T CA -0.453 61.636 62.100 -0.017 0.000 1.101 251 T CB 0.160 69.016 68.868 -0.019 0.000 0.905 251 T HN 0.457 nan 8.240 nan 0.000 0.516 255 L N -0.493 120.790 121.223 0.100 0.000 2.263 255 L HA -0.106 4.235 4.340 0.002 0.000 0.216 255 L C 1.189 178.276 176.870 0.362 0.000 1.111 255 L CA 1.478 56.422 54.840 0.173 0.000 0.773 255 L CB -0.603 41.577 42.059 0.202 0.000 0.906 255 L HN 0.460 nan 8.230 nan 0.000 0.439 256 Y N 0.755 121.189 120.300 0.223 0.000 2.497 256 Y HA -0.088 4.463 4.550 0.002 0.000 0.292 256 Y C 2.317 178.296 175.900 0.132 0.000 1.137 256 Y CA 0.489 58.718 58.100 0.215 0.000 1.285 256 Y CB -0.072 38.553 38.460 0.276 0.000 0.991 256 Y HN 0.415 nan 8.280 nan 0.000 0.556 257 E N -0.282 120.077 120.200 0.265 0.000 2.299 257 E HA -0.106 4.245 4.350 0.002 0.000 0.193 257 E C 2.118 178.756 176.600 0.064 0.000 0.998 257 E CA 0.464 56.953 56.400 0.149 0.000 0.851 257 E CB 0.033 29.807 29.700 0.124 0.000 0.795 257 E HN 0.218 nan 8.360 nan 0.000 0.492 258 V N 2.652 122.601 119.914 0.059 0.000 2.233 258 V HA -0.266 3.855 4.120 0.002 0.000 0.252 258 V C -0.511 175.534 176.094 -0.082 0.000 1.063 258 V CA 2.480 64.770 62.300 -0.017 0.000 1.032 258 V CB -1.591 30.213 31.823 -0.032 0.000 0.645 258 V HN 0.304 nan 8.190 nan 0.000 0.446 259 P HA -0.132 nan 4.420 nan 0.000 0.218 259 P C 1.875 179.092 177.300 -0.139 0.000 1.149 259 P CA 1.393 64.362 63.100 -0.217 0.000 0.817 259 P CB -0.063 31.377 31.700 -0.434 0.000 0.785 260 L N -0.298 120.879 121.223 -0.076 0.000 1.994 260 L HA -0.142 4.199 4.340 0.002 0.000 0.208 260 L C 2.783 179.646 176.870 -0.011 0.000 1.071 260 L CA 1.889 56.724 54.840 -0.008 0.000 0.745 260 L CB -1.957 40.131 42.059 0.047 0.000 0.892 260 L HN 0.047 nan 8.230 nan 0.000 0.431 261 L N -2.479 118.737 121.223 -0.012 0.000 2.093 261 L HA -0.128 4.213 4.340 0.002 0.000 0.208 261 L C 2.407 179.260 176.870 -0.029 0.000 1.085 261 L CA 1.314 56.151 54.840 -0.007 0.000 0.755 261 L CB -1.070 40.990 42.059 0.001 0.000 0.904 261 L HN 0.046 nan 8.230 nan 0.000 0.435 262 L N -0.197 120.982 121.223 -0.074 0.000 2.083 262 L HA -0.146 4.195 4.340 0.002 0.000 0.209 262 L C 2.779 179.563 176.870 -0.143 0.000 1.083 262 L CA 1.379 56.136 54.840 -0.139 0.000 0.752 262 L CB -0.531 41.411 42.059 -0.194 0.000 0.899 262 L HN 0.395 nan 8.230 nan 0.000 0.433 263 E N 0.731 120.874 120.200 -0.094 0.000 2.072 263 E HA -0.254 4.097 4.350 0.002 0.000 0.190 263 E C 2.018 178.609 176.600 -0.015 0.000 0.982 263 E CA 1.302 57.665 56.400 -0.061 0.000 0.803 263 E CB 0.009 29.690 29.700 -0.032 0.000 0.755 263 E HN 0.382 nan 8.360 nan 0.000 0.453 264 E N -0.183 120.018 120.200 0.002 0.000 2.153 264 E HA -0.221 4.130 4.350 0.002 0.000 0.194 264 E C 1.935 178.569 176.600 0.057 0.000 0.988 264 E CA 1.059 57.477 56.400 0.030 0.000 0.811 264 E CB 0.004 29.722 29.700 0.029 0.000 0.746 264 E HN 0.388 nan 8.360 nan 0.000 0.466 265 Q N -1.342 118.499 119.800 0.068 0.000 2.369 265 Q HA 0.003 4.344 4.340 0.002 0.000 0.206 265 Q C 1.126 177.295 176.000 0.281 0.000 0.963 265 Q CA 0.736 56.641 55.803 0.170 0.000 0.894 265 Q CB 0.572 29.452 28.738 0.236 0.000 0.965 265 Q HN 0.490 nan 8.270 nan 0.000 0.475 266 G N 0.260 109.156 108.800 0.160 0.000 2.184 266 G HA2 -0.239 3.722 3.960 0.002 0.000 0.206 266 G HA3 -0.239 3.722 3.960 0.002 0.000 0.206 266 G C 0.496 175.444 174.900 0.080 0.000 0.995 266 G CA 0.187 45.412 45.100 0.209 0.000 0.651 266 G HN 0.284 nan 8.290 nan 0.000 0.511 267 L N 1.646 122.624 121.223 -0.408 0.000 2.079 267 L HA 0.262 4.603 4.340 0.002 0.000 0.210 267 L C 2.562 179.239 176.870 -0.322 0.000 1.081 267 L CA 3.390 57.733 54.840 -0.828 0.000 0.752 267 L CB -0.748 40.717 42.059 -0.990 0.000 0.896 267 L HN 0.344 nan 8.230 nan 0.000 0.433 268 G N -0.870 107.817 108.800 -0.188 0.000 2.414 268 G HA2 -0.241 3.720 3.960 0.002 0.000 0.215 268 G HA3 -0.241 3.720 3.960 0.002 0.000 0.215 268 G C 1.730 176.605 174.900 -0.042 0.000 1.188 268 G CA 0.721 45.760 45.100 -0.102 0.000 0.783 268 G HN 0.373 nan 8.290 nan 0.000 0.537 269 R N 0.558 121.061 120.500 0.006 0.000 2.091 269 R HA -0.015 4.326 4.340 0.002 0.000 0.238 269 R C 3.039 179.381 176.300 0.070 0.000 1.136 269 R CA 1.152 57.281 56.100 0.049 0.000 0.959 269 R CB -0.436 29.909 30.300 0.076 0.000 0.856 269 R HN 0.355 nan 8.270 nan 0.000 0.437 270 A N 0.761 123.642 122.820 0.102 0.000 1.865 270 A HA -0.163 4.158 4.320 0.002 0.000 0.217 270 A C 2.384 179.969 177.584 0.002 0.000 1.191 270 A CA 1.785 53.905 52.037 0.138 0.000 0.623 270 A CB -0.791 18.367 19.000 0.263 0.000 0.826 270 A HN 0.133 nan 8.150 nan 0.000 0.444 271 V N -0.072 119.797 119.914 -0.074 0.000 2.332 271 V HA -0.296 3.825 4.120 0.002 0.000 0.248 271 V C 2.503 178.555 176.094 -0.070 0.000 1.055 271 V CA 2.407 64.644 62.300 -0.106 0.000 1.038 271 V CB -0.808 30.926 31.823 -0.148 0.000 0.651 271 V HN 0.731 nan 8.190 nan 0.000 0.450 272 E N 0.120 120.295 120.200 -0.042 0.000 2.049 272 E HA -0.300 4.051 4.350 0.002 0.000 0.198 272 E C 2.559 179.166 176.600 0.011 0.000 1.007 272 E CA 2.231 58.620 56.400 -0.018 0.000 0.809 272 E CB -0.140 29.576 29.700 0.027 0.000 0.749 272 E HN 0.584 nan 8.360 nan 0.000 0.450 273 R N 0.393 120.920 120.500 0.046 0.000 2.066 273 R HA 0.042 4.384 4.340 0.002 0.000 0.232 273 R C 2.309 178.652 176.300 0.071 0.000 1.131 273 R CA 1.681 57.822 56.100 0.068 0.000 0.955 273 R CB -1.558 28.801 30.300 0.099 0.000 0.851 273 R HN 0.347 nan 8.270 nan 0.000 0.432 274 A N 0.652 123.520 122.820 0.081 0.000 2.024 274 A HA 0.080 4.401 4.320 0.002 0.000 0.220 274 A C 2.229 179.843 177.584 0.050 0.000 1.164 274 A CA 1.359 53.450 52.037 0.089 0.000 0.643 274 A CB -0.229 18.813 19.000 0.070 0.000 0.806 274 A HN 0.459 nan 8.150 nan 0.000 0.451 275 L N -1.164 120.064 121.223 0.007 0.000 2.591 275 L HA 0.191 4.532 4.340 0.002 0.000 0.228 275 L C 1.480 178.349 176.870 -0.002 0.000 1.133 275 L CA 0.405 55.234 54.840 -0.018 0.000 0.880 275 L CB -0.276 41.727 42.059 -0.094 0.000 1.033 275 L HN 0.559 nan 8.230 nan 0.000 0.450 276 G N 1.236 110.049 108.800 0.022 0.000 2.246 276 G HA2 -0.272 3.689 3.960 0.002 0.000 0.273 276 G HA3 -0.272 3.689 3.960 0.002 0.000 0.273 276 G C -0.126 174.794 174.900 0.033 0.000 1.055 276 G CA -0.065 45.054 45.100 0.032 0.000 0.851 276 G HN 0.259 nan 8.290 nan 0.000 0.500 277 L N 0.206 121.450 121.223 0.035 0.000 2.322 277 L HA 0.472 4.813 4.340 0.002 0.000 0.281 277 L C 0.498 177.417 176.870 0.081 0.000 1.014 277 L CA -1.213 53.670 54.840 0.071 0.000 0.815 277 L CB 1.282 43.389 42.059 0.080 0.000 1.247 277 L HN 0.041 nan 8.230 nan 0.000 0.421 278 E N 2.179 122.429 120.200 0.082 0.000 2.414 278 E HA 0.137 4.488 4.350 0.002 0.000 0.263 278 E C 0.082 176.726 176.600 0.073 0.000 1.000 278 E CA -0.123 56.314 56.400 0.063 0.000 0.914 278 E CB 1.103 30.832 29.700 0.048 0.000 0.948 278 E HN 0.640 nan 8.360 nan 0.000 0.444 279 A N 2.707 125.562 122.820 0.059 0.000 2.520 279 A HA 0.215 4.537 4.320 0.002 0.000 0.235 279 A C -0.090 177.524 177.584 0.049 0.000 1.065 279 A CA -0.168 51.904 52.037 0.059 0.000 0.764 279 A CB 0.420 19.448 19.000 0.048 0.000 1.002 279 A HN 0.319 nan 8.150 nan 0.000 0.502 280 V N 4.666 124.611 119.914 0.053 0.000 2.532 280 V HA 0.177 4.298 4.120 0.002 0.000 0.294 280 V C -0.229 175.883 176.094 0.031 0.000 1.036 280 V CA -0.711 61.605 62.300 0.027 0.000 0.876 280 V CB 1.400 33.225 31.823 0.004 0.000 1.012 280 V HN 0.748 nan 8.190 nan 0.000 0.432 281 I N 7.418 128.001 120.570 0.022 0.000 2.821 281 I HA 0.095 4.266 4.170 0.002 0.000 0.294 281 I C -1.573 174.561 176.117 0.028 0.000 1.210 281 I CA -0.826 60.490 61.300 0.026 0.000 1.430 281 I CB 0.412 38.425 38.000 0.021 0.000 1.356 281 I HN 0.431 nan 8.210 nan 0.000 0.563 282 P HA 0.124 nan 4.420 nan 0.000 0.282 282 P C -0.564 176.769 177.300 0.056 0.000 1.249 282 P CA -0.595 62.535 63.100 0.050 0.000 0.806 282 P CB 1.083 32.818 31.700 0.058 0.000 0.984 283 N N 3.168 121.905 118.700 0.062 0.000 2.500 283 N HA 0.152 4.894 4.740 0.002 0.000 0.236 283 N C 0.056 175.637 175.510 0.117 0.000 1.022 283 N CA -0.250 52.839 53.050 0.066 0.000 0.935 283 N CB -0.145 38.366 38.487 0.040 0.000 1.147 283 N HN 0.350 nan 8.380 nan 0.000 0.512 284 L N 2.478 123.781 121.223 0.134 0.000 2.928 284 L HA 0.112 4.453 4.340 0.002 0.000 0.246 284 L C 1.926 178.900 176.870 0.174 0.000 1.239 284 L CA -0.160 54.815 54.840 0.224 0.000 1.035 284 L CB -0.133 42.049 42.059 0.205 0.000 1.360 284 L HN 0.437 nan 8.230 nan 0.000 0.529 285 S N 0.533 116.293 115.700 0.101 0.000 2.359 285 S HA -0.275 4.196 4.470 0.002 0.000 0.224 285 S C 1.838 176.439 174.600 0.001 0.000 1.035 285 S CA 1.112 59.340 58.200 0.047 0.000 1.018 285 S CB -0.611 62.607 63.200 0.031 0.000 0.876 285 S HN 0.453 nan 8.310 nan 0.000 0.448 286 F N 1.746 121.599 119.950 -0.161 0.000 2.025 286 F HA -0.090 4.438 4.527 0.002 0.000 0.297 286 F C 2.073 177.668 175.800 -0.342 0.000 1.132 286 F CA 1.557 59.353 58.000 -0.341 0.000 1.191 286 F CB -0.986 37.655 39.000 -0.598 0.000 0.963 286 F HN 0.227 nan 8.300 nan 0.000 0.481 287 W N 0.246 121.455 121.300 -0.152 0.000 2.325 287 W HA -0.208 4.453 4.660 0.002 0.000 0.299 287 W C 2.886 179.283 176.519 -0.204 0.000 1.215 287 W CA 2.069 59.276 57.345 -0.231 0.000 1.244 287 W CB -1.324 28.119 29.460 -0.029 0.000 1.140 287 W HN 0.243 nan 8.180 nan 0.000 0.523 288 Q N 0.659 120.497 119.800 0.064 0.000 2.016 288 Q HA -0.155 4.186 4.340 0.002 0.000 0.200 288 Q C 1.910 177.863 176.000 -0.077 0.000 0.978 288 Q CA 2.696 58.512 55.803 0.022 0.000 0.833 288 Q CB -1.596 27.162 28.738 0.034 0.000 0.895 288 Q HN 0.539 nan 8.270 nan 0.000 0.427 289 E N 0.439 120.542 120.200 -0.163 0.000 2.153 289 E HA 0.167 4.518 4.350 0.002 0.000 0.194 289 E C 2.414 178.849 176.600 -0.275 0.000 0.988 289 E CA 1.958 58.240 56.400 -0.196 0.000 0.811 289 E CB -0.932 28.646 29.700 -0.204 0.000 0.746 289 E HN 1.023 nan 8.360 nan 0.000 0.466 290 A N 0.392 122.938 122.820 -0.457 0.000 1.858 290 A HA -0.002 4.319 4.320 0.002 0.000 0.216 290 A C 2.705 180.205 177.584 -0.140 0.000 1.190 290 A CA 1.831 53.614 52.037 -0.424 0.000 0.617 290 A CB -0.578 17.995 19.000 -0.713 0.000 0.827 290 A HN 0.506 nan 8.150 nan 0.000 0.443 291 V N 0.037 119.921 119.914 -0.051 0.000 2.626 291 V HA -0.222 3.899 4.120 0.002 0.000 0.252 291 V C 3.264 179.285 176.094 -0.122 0.000 1.067 291 V CA 2.245 64.532 62.300 -0.021 0.000 1.081 291 V CB -1.592 30.277 31.823 0.078 0.000 0.686 291 V HN 0.750 nan 8.190 nan 0.000 0.468 292 R N 0.084 120.507 120.500 -0.129 0.000 2.080 292 R HA -0.179 4.163 4.340 0.002 0.000 0.236 292 R C 2.298 178.455 176.300 -0.237 0.000 1.137 292 R CA 2.147 58.148 56.100 -0.164 0.000 0.943 292 R CB -1.533 28.710 30.300 -0.094 0.000 0.846 292 R HN 0.455 nan 8.270 nan 0.000 0.431 293 V N 1.225 121.039 119.914 -0.167 0.000 2.427 293 V HA -0.016 4.105 4.120 0.002 0.000 0.248 293 V C 1.818 177.810 176.094 -0.170 0.000 1.051 293 V CA 0.895 63.117 62.300 -0.130 0.000 1.048 293 V CB -0.655 31.110 31.823 -0.098 0.000 0.666 293 V HN 0.448 nan 8.190 nan 0.000 0.456 297 P HA 0.386 nan 4.420 nan 0.000 0.342 297 P C 0.462 177.818 177.300 0.093 0.000 1.384 297 P CA 1.060 64.207 63.100 0.077 0.000 0.837 297 P CB 0.526 32.245 31.700 0.031 0.000 2.025 298 E N -1.190 119.036 120.200 0.043 0.000 2.505 298 E HA 0.200 4.551 4.350 0.002 0.000 0.212 298 E C 1.228 177.835 176.600 0.012 0.000 0.825 298 E CA 0.183 56.599 56.400 0.026 0.000 1.333 298 E CB 0.611 30.320 29.700 0.016 0.000 1.319 298 E HN 0.438 nan 8.360 nan 0.000 0.658 299 R N -1.865 118.641 120.500 0.009 0.000 3.132 299 R HA 0.811 5.153 4.340 0.002 0.000 0.257 299 R C -1.137 175.165 176.300 0.003 0.000 1.203 299 R CA -0.088 56.013 56.100 0.002 0.000 1.008 299 R CB 1.562 31.857 30.300 -0.008 0.000 1.378 299 R HN 0.081 nan 8.270 nan 0.000 0.448 300 T N 0.668 115.221 114.554 -0.002 0.000 4.307 300 T HA 0.274 4.625 4.350 0.002 0.000 0.339 300 T C -1.576 173.119 174.700 -0.007 0.000 0.801 300 T CA -0.665 61.434 62.100 -0.001 0.000 0.962 300 T CB 0.452 69.326 68.868 0.009 0.000 1.110 300 T HN 0.465 nan 8.240 nan 0.000 0.466 301 V N 2.445 122.347 119.914 -0.021 0.000 2.581 301 V HA 0.759 4.880 4.120 0.002 0.000 0.303 301 V C -0.033 176.041 176.094 -0.034 0.000 1.041 301 V CA -1.040 61.242 62.300 -0.030 0.000 0.907 301 V CB 1.866 33.651 31.823 -0.064 0.000 0.994 301 V HN 0.844 nan 8.190 nan 0.000 0.442 302 K N 4.091 124.475 120.400 -0.026 0.000 2.235 302 K HA 0.693 5.014 4.320 0.002 0.000 0.266 302 K C -0.772 175.799 176.600 -0.049 0.000 0.980 302 K CA -0.715 55.556 56.287 -0.027 0.000 0.849 302 K CB 1.537 34.035 32.500 -0.003 0.000 1.098 302 K HN 0.947 nan 8.250 nan 0.000 0.445 303 I N 0.239 120.773 120.570 -0.060 0.000 2.797 303 I HA 0.698 4.870 4.170 0.002 0.000 0.307 303 I C -0.783 175.292 176.117 -0.070 0.000 1.033 303 I CA -0.996 60.274 61.300 -0.050 0.000 1.071 303 I CB 2.191 40.206 38.000 0.026 0.000 1.255 303 I HN 0.545 nan 8.210 nan 0.000 0.445 304 A N 6.026 128.823 122.820 -0.039 0.000 2.317 304 A HA 0.800 5.122 4.320 0.002 0.000 0.327 304 A C -0.602 176.877 177.584 -0.174 0.000 1.178 304 A CA -0.662 51.339 52.037 -0.061 0.000 0.817 304 A CB 0.754 19.866 19.000 0.187 0.000 1.189 304 A HN 0.718 nan 8.150 nan 0.000 0.489 305 I N 2.218 122.565 120.570 -0.371 0.000 2.382 305 I HA 0.374 4.545 4.170 0.002 0.000 0.286 305 I C 0.666 176.642 176.117 -0.236 0.000 1.002 305 I CA -0.462 60.549 61.300 -0.482 0.000 1.135 305 I CB 1.834 39.181 38.000 -1.087 0.000 1.288 305 I HN 0.728 nan 8.210 nan 0.000 0.448 306 A N 5.581 128.333 122.820 -0.114 0.000 2.475 306 A HA 0.661 4.982 4.320 0.002 0.000 0.293 306 A C 0.514 178.135 177.584 0.061 0.000 1.252 306 A CA 0.356 52.402 52.037 0.014 0.000 0.920 306 A CB -0.599 18.415 19.000 0.023 0.000 1.125 306 A HN 0.987 nan 8.150 nan 0.000 0.528 307 G N 2.285 111.182 108.800 0.162 0.000 2.320 307 G HA2 0.462 4.423 3.960 0.002 0.000 0.296 307 G HA3 0.462 4.423 3.960 0.002 0.000 0.296 307 G C -0.888 174.174 174.900 0.269 0.000 1.306 307 G CA -0.502 44.741 45.100 0.238 0.000 0.836 307 G HN 0.802 nan 8.290 nan 0.000 0.517 314 D N 1.020 121.409 120.400 -0.018 0.000 2.351 314 D HA 0.117 4.759 4.640 0.002 0.000 0.216 314 D C 1.704 177.969 176.300 -0.058 0.000 0.968 314 D CA 1.256 55.252 54.000 -0.006 0.000 0.899 314 D CB -0.049 40.746 40.800 -0.008 0.000 0.907 314 D HN 0.460 nan 8.370 nan 0.000 0.514 315 A N -0.455 122.260 122.820 -0.174 0.000 2.067 315 A HA -0.143 4.178 4.320 0.002 0.000 0.219 315 A C 0.711 178.033 177.584 -0.437 0.000 1.158 315 A CA 0.871 52.684 52.037 -0.375 0.000 0.661 315 A CB -0.333 18.291 19.000 -0.626 0.000 0.801 315 A HN 0.263 nan 8.150 nan 0.000 0.452 316 Y N -1.532 118.812 120.300 0.073 0.000 2.716 316 Y HA 0.302 4.853 4.550 0.002 0.000 0.260 316 Y C 1.188 177.150 175.900 0.104 0.000 1.141 316 Y CA -1.025 57.150 58.100 0.124 0.000 1.168 316 Y CB -0.102 38.513 38.460 0.257 0.000 1.189 316 Y HN 0.197 nan 8.280 nan 0.000 0.549 317 L N 0.237 121.558 121.223 0.164 0.000 1.971 317 L HA -0.237 4.104 4.340 0.002 0.000 0.215 317 L C 2.115 179.041 176.870 0.093 0.000 1.072 317 L CA 2.179 57.086 54.840 0.112 0.000 0.758 317 L CB -0.797 41.279 42.059 0.027 0.000 0.889 317 L HN 0.172 nan 8.230 nan 0.000 0.433 318 S N -0.549 115.228 115.700 0.128 0.000 2.399 318 S HA -0.136 4.335 4.470 0.002 0.000 0.231 318 S C 1.921 176.502 174.600 -0.032 0.000 1.022 318 S CA 1.266 59.541 58.200 0.126 0.000 0.983 318 S CB -0.446 62.990 63.200 0.393 0.000 0.803 318 S HN 0.456 nan 8.310 nan 0.000 0.480 319 L N 1.290 122.520 121.223 0.012 0.000 1.976 319 L HA -0.120 4.221 4.340 0.002 0.000 0.209 319 L C 2.099 178.898 176.870 -0.118 0.000 1.071 319 L CA 1.578 56.387 54.840 -0.052 0.000 0.746 319 L CB -0.518 41.630 42.059 0.148 0.000 0.890 319 L HN 0.344 nan 8.230 nan 0.000 0.432 320 L N -0.636 120.600 121.223 0.021 0.000 2.079 320 L HA -0.238 4.104 4.340 0.002 0.000 0.210 320 L C 2.648 179.454 176.870 -0.106 0.000 1.081 320 L CA 1.102 55.948 54.840 0.010 0.000 0.752 320 L CB -0.717 41.419 42.059 0.128 0.000 0.896 320 L HN 0.330 nan 8.230 nan 0.000 0.433 321 E N 0.363 120.473 120.200 -0.150 0.000 2.110 321 E HA -0.177 4.175 4.350 0.002 0.000 0.193 321 E C 2.333 178.459 176.600 -0.789 0.000 0.988 321 E CA 1.338 57.550 56.400 -0.314 0.000 0.804 321 E CB -0.190 29.419 29.700 -0.151 0.000 0.745 321 E HN 0.476 nan 8.360 nan 0.000 0.458 322 A N 1.395 123.815 122.820 -0.668 0.000 1.877 322 A HA -0.167 4.154 4.320 0.002 0.000 0.216 322 A C 2.156 179.464 177.584 -0.459 0.000 1.186 322 A CA 1.111 52.681 52.037 -0.779 0.000 0.620 322 A CB -0.475 17.702 19.000 -1.370 0.000 0.822 322 A HN 0.150 nan 8.150 nan 0.000 0.443 323 L N -0.099 120.957 121.223 -0.278 0.000 2.131 323 L HA -0.140 4.202 4.340 0.002 0.000 0.210 323 L C 2.533 179.385 176.870 -0.029 0.000 1.092 323 L CA 2.201 57.030 54.840 -0.019 0.000 0.759 323 L CB -1.406 40.671 42.059 0.029 0.000 0.903 323 L HN 0.644 nan 8.230 nan 0.000 0.435 324 R N -0.598 119.840 120.500 -0.104 0.000 2.073 324 R HA -0.168 4.173 4.340 0.002 0.000 0.234 324 R C 2.295 178.658 176.300 0.106 0.000 1.134 324 R CA 1.648 57.733 56.100 -0.023 0.000 0.952 324 R CB -0.388 29.888 30.300 -0.041 0.000 0.850 324 R HN 0.458 nan 8.270 nan 0.000 0.433 325 H N -0.263 118.841 119.070 0.056 0.000 2.319 325 H HA -0.093 4.464 4.556 0.002 0.000 0.299 325 H C 2.194 177.550 175.328 0.047 0.000 1.092 325 H CA 0.860 56.949 56.048 0.069 0.000 1.302 325 H CB -0.070 29.720 29.762 0.046 0.000 1.373 325 H HN 0.479 nan 8.280 nan 0.000 0.497 326 A N 1.123 124.043 122.820 0.167 0.000 1.851 326 A HA -0.164 4.157 4.320 0.002 0.000 0.216 326 A C 2.752 180.378 177.584 0.070 0.000 1.195 326 A CA 1.632 53.742 52.037 0.122 0.000 0.622 326 A CB -1.455 17.641 19.000 0.160 0.000 0.831 326 A HN 0.513 nan 8.150 nan 0.000 0.444 327 G N -0.057 108.776 108.800 0.054 0.000 2.505 327 G HA2 -0.280 3.682 3.960 0.002 0.000 0.220 327 G HA3 -0.280 3.682 3.960 0.002 0.000 0.220 327 G C 1.518 176.428 174.900 0.017 0.000 1.145 327 G CA 1.287 46.399 45.100 0.020 0.000 0.761 327 G HN 0.508 nan 8.290 nan 0.000 0.571 328 I N 0.177 120.771 120.570 0.039 0.000 2.202 328 I HA -0.123 4.049 4.170 0.002 0.000 0.242 328 I C 2.678 178.802 176.117 0.011 0.000 1.091 328 I CA 1.488 62.801 61.300 0.021 0.000 1.368 328 I CB -0.198 37.831 38.000 0.049 0.000 1.058 328 I HN 0.111 nan 8.210 nan 0.000 0.410 329 K N 1.414 121.831 120.400 0.028 0.000 2.152 329 K HA -0.136 4.186 4.320 0.002 0.000 0.206 329 K C 1.139 177.738 176.600 -0.001 0.000 1.048 329 K CA 1.466 57.761 56.287 0.013 0.000 0.933 329 K CB -0.207 32.306 32.500 0.023 0.000 0.721 329 K HN 0.235 nan 8.250 nan 0.000 0.447 330 N N 1.378 120.076 118.700 -0.003 0.000 2.320 330 N HA 0.042 4.783 4.740 0.002 0.000 0.237 330 N C -0.732 174.768 175.510 -0.015 0.000 1.129 330 N CA -0.048 52.992 53.050 -0.017 0.000 0.854 330 N CB 0.518 38.986 38.487 -0.031 0.000 1.083 330 N HN 0.013 nan 8.380 nan 0.000 0.504 331 R N 0.059 120.552 120.500 -0.011 0.000 3.314 331 R HA -0.205 4.136 4.340 0.002 0.000 0.243 331 R C -0.436 175.860 176.300 -0.007 0.000 0.954 331 R CA 0.393 56.488 56.100 -0.009 0.000 0.645 331 R CB -2.302 27.995 30.300 -0.005 0.000 1.022 331 R HN 0.361 nan 8.270 nan 0.000 0.468 332 A N 0.173 122.987 122.820 -0.011 0.000 2.455 332 A HA 0.638 4.959 4.320 0.002 0.000 0.300 332 A C -0.026 177.551 177.584 -0.012 0.000 1.040 332 A CA -0.806 51.224 52.037 -0.011 0.000 0.697 332 A CB 1.558 20.545 19.000 -0.021 0.000 1.265 332 A HN 0.295 nan 8.150 nan 0.000 0.407 333 R N 1.516 122.012 120.500 -0.007 0.000 2.490 333 R HA 0.542 4.884 4.340 0.002 0.000 0.280 333 R C -1.340 174.956 176.300 -0.007 0.000 1.077 333 R CA -0.071 56.026 56.100 -0.006 0.000 1.065 333 R CB 0.660 30.965 30.300 0.008 0.000 1.003 333 R HN 0.447 nan 8.270 nan 0.000 0.470 334 V N 4.333 124.244 119.914 -0.006 0.000 2.409 334 V HA 0.263 4.384 4.120 0.002 0.000 0.291 334 V C -0.289 175.802 176.094 -0.004 0.000 1.020 334 V CA -0.686 61.608 62.300 -0.010 0.000 0.848 334 V CB 1.486 33.306 31.823 -0.006 0.000 0.990 334 V HN 0.849 nan 8.190 nan 0.000 0.430 335 E N 2.765 122.960 120.200 -0.009 0.000 2.242 335 E HA 0.609 4.961 4.350 0.002 0.000 0.275 335 E C -1.247 175.330 176.600 -0.037 0.000 1.002 335 E CA -0.630 55.768 56.400 -0.004 0.000 0.841 335 E CB 2.499 32.202 29.700 0.006 0.000 1.109 335 E HN 0.424 nan 8.360 nan 0.000 0.394 336 V N 3.575 123.460 119.914 -0.048 0.000 2.376 336 V HA 0.169 4.290 4.120 0.002 0.000 0.287 336 V C -0.148 175.829 176.094 -0.196 0.000 1.015 336 V CA -0.807 61.387 62.300 -0.176 0.000 0.834 336 V CB 1.426 33.099 31.823 -0.251 0.000 1.001 336 V HN 0.430 nan 8.190 nan 0.000 0.428 337 K N 4.088 124.366 120.400 -0.204 0.000 2.211 337 K HA 0.280 4.601 4.320 0.002 0.000 0.275 337 K C -1.284 175.181 176.600 -0.226 0.000 1.024 337 K CA -0.501 55.724 56.287 -0.104 0.000 0.887 337 K CB 0.935 33.415 32.500 -0.033 0.000 1.084 337 K HN 0.602 nan 8.250 nan 0.000 0.463 338 W N 4.509 125.800 121.300 -0.015 0.000 2.433 338 W HA 0.214 4.875 4.660 0.002 0.000 0.331 338 W C -0.075 176.421 176.519 -0.039 0.000 1.110 338 W CA -0.599 56.726 57.345 -0.032 0.000 1.450 338 W CB 0.818 30.261 29.460 -0.029 0.000 1.348 338 W HN 0.068 nan 8.180 nan 0.000 0.415 339 V N 3.852 123.818 119.914 0.087 0.000 2.406 339 V HA 0.049 4.170 4.120 0.002 0.000 0.272 339 V C -0.170 175.957 176.094 0.054 0.000 1.043 339 V CA -0.470 61.836 62.300 0.010 0.000 0.915 339 V CB 1.206 32.984 31.823 -0.075 0.000 0.988 339 V HN 0.301 nan 8.190 nan 0.000 0.466 340 D N 4.597 125.014 120.400 0.028 0.000 2.467 340 D HA 0.562 5.203 4.640 0.002 0.000 0.220 340 D C 0.280 176.580 176.300 -0.000 0.000 1.103 340 D CA -0.072 53.953 54.000 0.041 0.000 0.886 340 D CB 1.235 42.063 40.800 0.048 0.000 1.025 340 D HN 0.690 nan 8.370 nan 0.000 0.514 347 A N -0.181 122.662 122.820 0.039 0.000 2.253 347 A HA 0.371 4.692 4.320 0.002 0.000 0.203 347 A C 0.941 178.565 177.584 0.065 0.000 1.272 347 A CA 1.879 53.958 52.037 0.071 0.000 0.847 347 A CB -2.047 16.997 19.000 0.073 0.000 0.772 347 A HN 1.675 nan 8.150 nan 0.000 0.494 348 D N -0.479 119.932 120.400 0.019 0.000 2.663 348 D HA 0.405 5.046 4.640 0.002 0.000 0.243 348 D C 0.985 177.249 176.300 -0.061 0.000 1.218 348 D CA 0.201 54.198 54.000 -0.006 0.000 0.846 348 D CB -0.402 40.384 40.800 -0.025 0.000 1.014 348 D HN 0.268 nan 8.370 nan 0.000 0.476 349 L N 0.342 121.541 121.223 -0.039 0.000 2.049 349 L HA 0.086 4.427 4.340 0.002 0.000 0.203 349 L C 3.101 179.861 176.870 -0.183 0.000 1.074 349 L CA 1.996 56.706 54.840 -0.217 0.000 0.749 349 L CB -0.829 41.124 42.059 -0.176 0.000 0.907 349 L HN 0.436 nan 8.230 nan 0.000 0.439 350 D N -0.148 120.317 120.400 0.108 0.000 2.339 350 D HA -0.371 4.271 4.640 0.002 0.000 0.189 350 D C 1.956 178.307 176.300 0.086 0.000 1.022 350 D CA 2.817 56.952 54.000 0.225 0.000 0.884 350 D CB -0.754 40.192 40.800 0.243 0.000 0.916 350 D HN 0.565 nan 8.370 nan 0.000 0.453 351 E N -0.273 119.929 120.200 0.004 0.000 2.006 351 E HA 0.276 4.627 4.350 0.002 0.000 0.192 351 E C 2.719 179.264 176.600 -0.091 0.000 0.993 351 E CA 1.969 58.356 56.400 -0.023 0.000 0.808 351 E CB -1.204 28.475 29.700 -0.034 0.000 0.764 351 E HN 1.304 nan 8.360 nan 0.000 0.449 352 A N -0.861 121.819 122.820 -0.233 0.000 2.093 352 A HA 0.052 4.373 4.320 0.002 0.000 0.222 352 A C 1.629 178.932 177.584 -0.468 0.000 1.162 352 A CA 1.394 53.179 52.037 -0.420 0.000 0.655 352 A CB -0.594 18.002 19.000 -0.674 0.000 0.805 352 A HN 0.537 nan 8.150 nan 0.000 0.461 353 F N -1.260 118.605 119.950 -0.143 0.000 2.791 353 F HA 0.327 4.855 4.527 0.002 0.000 0.308 353 F C 1.222 177.010 175.800 -0.019 0.000 1.138 353 F CA -0.217 57.698 58.000 -0.141 0.000 1.294 353 F CB 0.357 39.142 39.000 -0.358 0.000 0.975 353 F HN 0.255 nan 8.300 nan 0.000 0.512 354 R N 0.264 120.854 120.500 0.151 0.000 2.486 354 R HA 0.544 4.885 4.340 0.002 0.000 0.286 354 R C 0.658 177.026 176.300 0.114 0.000 0.999 354 R CA 0.417 56.601 56.100 0.140 0.000 0.993 354 R CB -0.325 30.033 30.300 0.097 0.000 1.084 354 R HN 0.521 nan 8.270 nan 0.000 0.487 355 D N -1.167 119.303 120.400 0.117 0.000 3.090 355 D HA -0.090 4.551 4.640 0.002 0.000 0.215 355 D C 0.183 176.538 176.300 0.090 0.000 1.140 355 D CA 1.390 55.444 54.000 0.091 0.000 0.937 355 D CB -2.167 38.669 40.800 0.061 0.000 1.108 355 D HN 1.633 nan 8.370 nan 0.000 0.420 356 V N -0.469 119.514 119.914 0.115 0.000 2.680 356 V HA 0.723 4.844 4.120 0.002 0.000 0.309 356 V C 0.743 176.851 176.094 0.023 0.000 1.052 356 V CA 0.599 62.938 62.300 0.066 0.000 0.908 356 V CB 2.245 34.122 31.823 0.090 0.000 1.001 356 V HN 0.614 nan 8.190 nan 0.000 0.431 357 S N 4.170 119.827 115.700 -0.071 0.000 2.602 357 S HA 0.625 5.096 4.470 0.002 0.000 0.240 357 S C 0.254 174.567 174.600 -0.478 0.000 0.992 357 S CA 0.221 58.278 58.200 -0.238 0.000 0.971 357 S CB 0.498 63.722 63.200 0.040 0.000 0.855 357 S HN 1.403 nan 8.310 nan 0.000 0.481 358 G N 0.978 109.579 108.800 -0.331 0.000 2.596 358 G HA2 0.562 4.524 3.960 0.002 0.000 0.296 358 G HA3 0.562 4.524 3.960 0.002 0.000 0.296 358 G C -1.765 173.128 174.900 -0.012 0.000 1.513 358 G CA -0.723 44.237 45.100 -0.234 0.000 0.851 358 G HN 0.211 nan 8.290 nan 0.000 0.548 359 I N 1.395 122.018 120.570 0.088 0.000 2.466 359 I HA 0.502 4.673 4.170 0.002 0.000 0.289 359 I C -0.683 175.268 176.117 -0.276 0.000 1.026 359 I CA -0.810 60.435 61.300 -0.091 0.000 1.078 359 I CB 2.165 40.025 38.000 -0.233 0.000 1.249 359 I HN 0.350 nan 8.210 nan 0.000 0.429 360 L N 7.564 128.560 121.223 -0.379 0.000 2.349 360 L HA 0.596 4.937 4.340 0.002 0.000 0.278 360 L C -1.262 175.312 176.870 -0.493 0.000 0.996 360 L CA -0.649 53.797 54.840 -0.657 0.000 0.825 360 L CB 1.758 43.431 42.059 -0.644 0.000 1.243 360 L HN 0.291 nan 8.230 nan 0.000 0.412 361 V N 7.105 126.673 119.914 -0.576 0.000 2.311 361 V HA 0.407 4.528 4.120 0.002 0.000 0.275 361 V C -1.903 174.040 176.094 -0.253 0.000 1.022 361 V CA -1.338 60.776 62.300 -0.311 0.000 0.830 361 V CB 1.064 32.761 31.823 -0.210 0.000 1.012 361 V HN 0.658 nan 8.190 nan 0.000 0.452 362 P HA 0.234 nan 4.420 nan 0.000 0.279 362 P C 0.366 177.693 177.300 0.045 0.000 1.282 362 P CA -0.018 63.067 63.100 -0.026 0.000 0.788 362 P CB 1.003 32.744 31.700 0.068 0.000 1.139 363 G N -1.398 107.482 108.800 0.133 0.000 2.636 363 G HA2 0.484 4.446 3.960 0.002 0.000 0.246 363 G HA3 0.484 4.446 3.960 0.002 0.000 0.246 363 G C -0.007 175.023 174.900 0.216 0.000 1.216 363 G CA -0.030 45.163 45.100 0.154 0.000 0.854 363 G HN 0.721 nan 8.290 nan 0.000 0.572 368 R N 2.282 122.909 120.500 0.211 0.000 2.886 368 R HA 0.727 5.068 4.340 0.002 0.000 0.306 368 R C -0.111 176.256 176.300 0.111 0.000 1.300 368 R CA 0.036 56.233 56.100 0.162 0.000 1.441 368 R CB -0.005 30.352 30.300 0.095 0.000 1.328 368 R HN 2.619 nan 8.270 nan 0.000 0.629 369 G N 0.897 109.752 108.800 0.091 0.000 2.873 369 G HA2 0.082 4.043 3.960 0.002 0.000 0.507 369 G HA3 0.082 4.043 3.960 0.002 0.000 0.507 369 G C -0.857 173.935 174.900 -0.180 0.000 1.440 369 G CA -0.415 44.669 45.100 -0.025 0.000 1.016 369 G HN 0.205 nan 8.290 nan 0.000 0.615 370 I N 0.801 121.188 120.570 -0.305 0.000 4.526 370 I HA 0.297 4.468 4.170 0.002 0.000 0.330 370 I C 1.847 177.841 176.117 -0.205 0.000 1.323 370 I CA 0.226 61.294 61.300 -0.386 0.000 1.218 370 I CB 0.539 38.022 38.000 -0.862 0.000 1.233 370 I HN 0.508 nan 8.210 nan 0.000 0.430 371 E N 0.700 120.821 120.200 -0.133 0.000 2.118 371 E HA -0.154 4.198 4.350 0.002 0.000 0.195 371 E C 2.128 178.711 176.600 -0.028 0.000 0.992 371 E CA 1.382 57.743 56.400 -0.065 0.000 0.804 371 E CB -0.555 29.123 29.700 -0.036 0.000 0.741 371 E HN 0.546 nan 8.360 nan 0.000 0.458 372 G N 1.378 110.164 108.800 -0.024 0.000 2.442 372 G HA2 -0.282 3.679 3.960 0.002 0.000 0.219 372 G HA3 -0.282 3.679 3.960 0.002 0.000 0.219 372 G C 1.613 176.534 174.900 0.034 0.000 1.141 372 G CA 0.900 46.004 45.100 0.007 0.000 0.763 372 G HN 0.261 nan 8.290 nan 0.000 0.554 373 K N -0.091 120.316 120.400 0.011 0.000 2.116 373 K HA 0.078 4.399 4.320 0.002 0.000 0.203 373 K C 2.495 179.134 176.600 0.064 0.000 1.052 373 K CA 0.685 57.000 56.287 0.046 0.000 0.952 373 K CB -0.216 32.285 32.500 0.002 0.000 0.729 373 K HN 0.171 nan 8.250 nan 0.000 0.446 374 V N 1.508 121.430 119.914 0.015 0.000 2.453 374 V HA -0.268 3.853 4.120 0.002 0.000 0.252 374 V C 2.287 178.419 176.094 0.064 0.000 1.068 374 V CA 1.714 64.029 62.300 0.023 0.000 1.070 374 V CB -0.510 31.305 31.823 -0.013 0.000 0.664 374 V HN 0.232 nan 8.190 nan 0.000 0.461 375 R N 0.051 120.599 120.500 0.080 0.000 2.062 375 R HA 0.010 4.352 4.340 0.002 0.000 0.229 375 R C 2.339 178.761 176.300 0.203 0.000 1.128 375 R CA 1.462 57.636 56.100 0.122 0.000 0.960 375 R CB -0.675 29.690 30.300 0.107 0.000 0.855 375 R HN 0.487 nan 8.270 nan 0.000 0.432 376 A N 0.206 123.161 122.820 0.224 0.000 1.933 376 A HA -0.074 4.247 4.320 0.002 0.000 0.218 376 A C 2.254 179.987 177.584 0.248 0.000 1.175 376 A CA 1.658 53.878 52.037 0.305 0.000 0.628 376 A CB -0.791 18.411 19.000 0.338 0.000 0.814 376 A HN 0.442 nan 8.150 nan 0.000 0.444 377 A N -0.559 122.385 122.820 0.207 0.000 1.898 377 A HA -0.209 4.112 4.320 0.002 0.000 0.216 377 A C 2.208 179.857 177.584 0.109 0.000 1.181 377 A CA 1.801 53.901 52.037 0.105 0.000 0.620 377 A CB -0.633 18.389 19.000 0.037 0.000 0.819 377 A HN 0.679 nan 8.150 nan 0.000 0.442 378 Q N -1.813 118.058 119.800 0.119 0.000 2.030 378 Q HA -0.270 4.071 4.340 0.002 0.000 0.204 378 Q C 1.991 178.067 176.000 0.126 0.000 0.986 378 Q CA 2.297 58.153 55.803 0.089 0.000 0.843 378 Q CB -0.433 28.356 28.738 0.085 0.000 0.904 378 Q HN 0.701 nan 8.270 nan 0.000 0.420 379 Y N 0.413 120.758 120.300 0.076 0.000 2.114 379 Y HA -0.201 4.350 4.550 0.002 0.000 0.284 379 Y C 2.216 178.150 175.900 0.057 0.000 1.143 379 Y CA 1.832 59.981 58.100 0.082 0.000 1.135 379 Y CB -0.785 37.768 38.460 0.155 0.000 0.980 379 Y HN 0.269 nan 8.280 nan 0.000 0.499 380 A N 0.298 123.339 122.820 0.369 0.000 1.978 380 A HA -0.242 4.080 4.320 0.002 0.000 0.220 380 A C 2.386 180.200 177.584 0.384 0.000 1.170 380 A CA 1.950 54.181 52.037 0.325 0.000 0.636 380 A CB -0.811 18.392 19.000 0.337 0.000 0.810 380 A HN 0.569 nan 8.150 nan 0.000 0.448 381 R N -0.258 120.399 120.500 0.262 0.000 2.073 381 R HA -0.085 4.256 4.340 0.002 0.000 0.229 381 R C 1.797 178.110 176.300 0.022 0.000 1.120 381 R CA 1.559 57.720 56.100 0.101 0.000 0.967 381 R CB -0.179 30.004 30.300 -0.195 0.000 0.862 381 R HN 0.660 nan 8.270 nan 0.000 0.436 382 E N -0.469 119.706 120.200 -0.041 0.000 2.371 382 E HA -0.034 4.317 4.350 0.002 0.000 0.194 382 E C 1.205 177.726 176.600 -0.131 0.000 1.012 382 E CA 0.293 56.633 56.400 -0.100 0.000 0.860 382 E CB 0.361 29.984 29.700 -0.128 0.000 0.811 382 E HN 0.129 nan 8.360 nan 0.000 0.502 383 R N 0.305 120.722 120.500 -0.138 0.000 2.393 383 R HA 0.087 4.428 4.340 0.002 0.000 0.244 383 R C 0.491 176.773 176.300 -0.030 0.000 0.920 383 R CA 0.474 56.508 56.100 -0.110 0.000 1.076 383 R CB -0.262 29.938 30.300 -0.167 0.000 1.119 383 R HN 0.042 nan 8.270 nan 0.000 0.524 384 K N 1.356 121.668 120.400 -0.147 0.000 3.257 384 K HA -0.179 4.142 4.320 0.002 0.000 0.270 384 K C 0.045 176.521 176.600 -0.206 0.000 0.984 384 K CA 1.393 57.416 56.287 -0.439 0.000 0.739 384 K CB -2.886 29.470 32.500 -0.242 0.000 1.351 384 K HN 0.383 nan 8.250 nan 0.000 0.463 385 I N 0.284 120.826 120.570 -0.047 0.000 2.339 385 I HA 0.273 4.444 4.170 0.002 0.000 0.290 385 I C -2.150 174.118 176.117 0.251 0.000 0.994 385 I CA -2.733 58.504 61.300 -0.105 0.000 1.191 385 I CB 2.030 39.958 38.000 -0.121 0.000 1.343 385 I HN 0.039 nan 8.210 nan 0.000 0.458 386 P HA -0.140 nan 4.420 nan 0.000 0.259 386 P C -1.398 176.202 177.300 0.501 0.000 1.163 386 P CA 0.726 64.075 63.100 0.414 0.000 0.760 386 P CB 0.009 31.704 31.700 -0.008 0.000 0.762 387 Y N 5.130 125.612 120.300 0.304 0.000 2.462 387 Y HA 0.669 5.220 4.550 0.002 0.000 0.346 387 Y C -1.576 174.155 175.900 -0.283 0.000 0.976 387 Y CA -1.396 56.655 58.100 -0.082 0.000 1.044 387 Y CB 1.521 39.672 38.460 -0.514 0.000 1.230 387 Y HN 0.205 nan 8.280 nan 0.000 0.455 388 L N 5.363 126.000 121.223 -0.977 0.000 2.482 388 L HA 0.797 5.138 4.340 0.002 0.000 0.269 388 L C -0.986 175.221 176.870 -1.104 0.000 0.967 388 L CA -0.195 54.094 54.840 -0.918 0.000 0.851 388 L CB 1.766 43.169 42.059 -1.093 0.000 1.242 388 L HN 0.797 nan 8.230 nan 0.000 0.404 389 G N 6.019 114.380 108.800 -0.732 0.000 2.417 389 G HA2 0.618 4.579 3.960 0.002 0.000 0.320 389 G HA3 0.618 4.579 3.960 0.002 0.000 0.320 389 G C -0.978 173.709 174.900 -0.354 0.000 1.204 389 G CA -0.419 44.384 45.100 -0.494 0.000 0.923 389 G HN 0.409 nan 8.290 nan 0.000 0.466 390 I N 1.975 122.353 120.570 -0.320 0.000 2.377 390 I HA 0.280 4.452 4.170 0.002 0.000 0.293 390 I C 1.376 177.310 176.117 -0.304 0.000 0.987 390 I CA -0.294 60.821 61.300 -0.308 0.000 1.185 390 I CB 0.476 38.327 38.000 -0.249 0.000 1.341 390 I HN 0.795 nan 8.210 nan 0.000 0.455 391 C N 4.955 124.034 119.300 -0.368 0.000 5.885 391 C HA -0.342 4.119 4.460 0.002 0.000 0.328 391 C C 2.357 177.241 174.990 -0.177 0.000 2.433 391 C CA 1.932 60.755 59.018 -0.325 0.000 2.197 391 C CB -1.609 25.911 27.740 -0.366 0.000 3.236 391 C HN 0.864 nan 8.230 nan 0.000 0.260 392 L N 2.173 123.346 121.223 -0.082 0.000 2.093 392 L HA 0.204 4.545 4.340 0.002 0.000 0.208 392 L C 2.457 179.302 176.870 -0.042 0.000 1.085 392 L CA 3.096 57.929 54.840 -0.012 0.000 0.755 392 L CB -1.208 40.887 42.059 0.060 0.000 0.904 392 L HN 0.788 nan 8.230 nan 0.000 0.435 393 G N -0.508 108.243 108.800 -0.082 0.000 2.462 393 G HA2 -0.296 3.666 3.960 0.002 0.000 0.220 393 G HA3 -0.296 3.666 3.960 0.002 0.000 0.220 393 G C 1.637 176.518 174.900 -0.031 0.000 1.121 393 G CA 1.105 46.154 45.100 -0.086 0.000 0.758 393 G HN 0.478 nan 8.290 nan 0.000 0.559 394 L N -0.595 120.577 121.223 -0.084 0.000 2.095 394 L HA 0.079 4.420 4.340 0.002 0.000 0.204 394 L C 2.878 179.729 176.870 -0.032 0.000 1.080 394 L CA 1.070 55.871 54.840 -0.066 0.000 0.759 394 L CB -0.216 41.770 42.059 -0.121 0.000 0.914 394 L HN 0.222 nan 8.230 nan 0.000 0.439 395 Q N -0.023 119.755 119.800 -0.037 0.000 2.226 395 Q HA -0.175 4.166 4.340 0.002 0.000 0.204 395 Q C 2.145 178.149 176.000 0.007 0.000 0.975 395 Q CA 1.654 57.451 55.803 -0.009 0.000 0.866 395 Q CB -0.065 28.678 28.738 0.008 0.000 0.915 395 Q HN 0.608 nan 8.270 nan 0.000 0.440 396 I N 0.193 120.767 120.570 0.007 0.000 2.353 396 I HA -0.193 3.978 4.170 0.002 0.000 0.248 396 I C 2.274 178.414 176.117 0.038 0.000 1.119 396 I CA 0.696 62.000 61.300 0.008 0.000 1.417 396 I CB -0.194 37.812 38.000 0.011 0.000 1.078 396 I HN 0.146 nan 8.210 nan 0.000 0.421 397 A N 0.194 123.047 122.820 0.055 0.000 1.930 397 A HA -0.106 4.215 4.320 0.002 0.000 0.217 397 A C 2.385 180.025 177.584 0.094 0.000 1.175 397 A CA 1.271 53.342 52.037 0.057 0.000 0.627 397 A CB -0.729 18.282 19.000 0.019 0.000 0.815 397 A HN 0.222 nan 8.150 nan 0.000 0.443 398 V N 0.193 120.143 119.914 0.059 0.000 2.358 398 V HA -0.234 3.887 4.120 0.002 0.000 0.246 398 V C 2.395 178.541 176.094 0.087 0.000 1.047 398 V CA 1.908 64.249 62.300 0.068 0.000 1.035 398 V CB -0.603 31.233 31.823 0.022 0.000 0.658 398 V HN 0.572 nan 8.190 nan 0.000 0.452 399 I N 0.325 120.922 120.570 0.045 0.000 2.226 399 I HA -0.243 3.929 4.170 0.002 0.000 0.245 399 I C 2.609 178.747 176.117 0.036 0.000 1.100 399 I CA 1.859 63.173 61.300 0.024 0.000 1.374 399 I CB -0.324 37.677 38.000 0.001 0.000 1.057 399 I HN 0.397 nan 8.210 nan 0.000 0.413 400 E N 1.404 121.634 120.200 0.050 0.000 2.051 400 E HA -0.278 4.073 4.350 0.002 0.000 0.192 400 E C 2.070 178.700 176.600 0.049 0.000 0.991 400 E CA 1.639 58.064 56.400 0.043 0.000 0.799 400 E CB -0.515 29.215 29.700 0.050 0.000 0.748 400 E HN 0.398 nan 8.360 nan 0.000 0.449 401 F N 0.879 120.796 119.950 -0.054 0.000 2.075 401 F HA -0.053 4.475 4.527 0.002 0.000 0.297 401 F C 2.225 177.995 175.800 -0.051 0.000 1.113 401 F CA 1.905 59.862 58.000 -0.073 0.000 1.218 401 F CB -0.881 38.074 39.000 -0.075 0.000 0.984 401 F HN 0.140 nan 8.300 nan 0.000 0.472 402 A N 0.549 123.443 122.820 0.124 0.000 1.927 402 A HA -0.251 4.070 4.320 0.002 0.000 0.220 402 A C 2.328 179.876 177.584 -0.061 0.000 1.185 402 A CA 2.128 54.181 52.037 0.026 0.000 0.639 402 A CB -0.766 18.255 19.000 0.035 0.000 0.820 402 A HN 0.498 nan 8.150 nan 0.000 0.451 403 R N -0.701 119.769 120.500 -0.049 0.000 2.056 403 R HA -0.034 4.307 4.340 0.002 0.000 0.227 403 R C 1.021 177.266 176.300 -0.093 0.000 1.149 403 R CA 1.399 57.471 56.100 -0.046 0.000 0.937 403 R CB -0.308 29.977 30.300 -0.025 0.000 0.835 403 R HN 0.501 nan 8.270 nan 0.000 0.430 404 N N -0.080 118.542 118.700 -0.129 0.000 2.322 404 N HA 0.019 4.761 4.740 0.002 0.000 0.194 404 N C 0.803 176.163 175.510 -0.249 0.000 1.126 404 N CA 0.432 53.392 53.050 -0.150 0.000 0.845 404 N CB 1.127 39.549 38.487 -0.108 0.000 0.976 404 N HN 0.062 nan 8.380 nan 0.000 0.475 405 V N -0.873 118.798 119.914 -0.405 0.000 3.165 405 V HA 0.249 4.370 4.120 0.002 0.000 0.231 405 V C 1.733 177.534 176.094 -0.489 0.000 1.365 405 V CA 0.618 62.569 62.300 -0.582 0.000 1.286 405 V CB -0.113 30.973 31.823 -1.228 0.000 1.081 405 V HN 0.135 nan 8.190 nan 0.000 0.477 406 A N 0.334 122.873 122.820 -0.468 0.000 2.218 406 A HA 0.442 4.763 4.320 0.002 0.000 0.209 406 A C 1.765 179.284 177.584 -0.108 0.000 1.168 406 A CA 0.964 52.871 52.037 -0.216 0.000 0.804 406 A CB -0.579 18.366 19.000 -0.092 0.000 0.834 406 A HN 1.495 nan 8.150 nan 0.000 0.482 407 G N -0.380 108.353 108.800 -0.111 0.000 2.314 407 G HA2 -0.195 3.767 3.960 0.002 0.000 0.292 407 G HA3 -0.195 3.767 3.960 0.002 0.000 0.292 407 G C -0.120 174.800 174.900 0.032 0.000 1.059 407 G CA 0.401 45.477 45.100 -0.041 0.000 0.982 407 G HN 0.579 nan 8.290 nan 0.000 0.505 408 L N 0.678 121.938 121.223 0.061 0.000 2.506 408 L HA 0.291 4.633 4.340 0.002 0.000 0.247 408 L C 0.858 177.849 176.870 0.202 0.000 1.141 408 L CA -0.855 54.133 54.840 0.246 0.000 0.973 408 L CB 0.626 42.790 42.059 0.174 0.000 1.319 408 L HN 0.131 nan 8.230 nan 0.000 0.455 409 K N 1.501 121.962 120.400 0.101 0.000 2.511 409 K HA 0.122 4.443 4.320 0.002 0.000 0.280 409 K C 1.215 177.804 176.600 -0.018 0.000 1.008 409 K CA 0.757 57.057 56.287 0.021 0.000 1.050 409 K CB 0.361 32.860 32.500 -0.001 0.000 0.889 409 K HN 0.748 nan 8.250 nan 0.000 0.484 410 G N 1.182 109.973 108.800 -0.014 0.000 2.148 410 G HA2 -0.323 3.638 3.960 0.002 0.000 0.254 410 G HA3 -0.323 3.638 3.960 0.002 0.000 0.254 410 G C 0.289 175.178 174.900 -0.017 0.000 0.981 410 G CA 0.128 45.213 45.100 -0.025 0.000 0.670 410 G HN 0.917 nan 8.290 nan 0.000 0.528 411 A N -0.319 122.510 122.820 0.014 0.000 2.498 411 A HA 0.576 4.897 4.320 0.002 0.000 0.239 411 A C 0.604 178.184 177.584 -0.007 0.000 1.068 411 A CA 1.051 53.097 52.037 0.014 0.000 0.766 411 A CB 0.361 19.368 19.000 0.011 0.000 1.003 411 A HN 0.884 nan 8.150 nan 0.000 0.497 412 N N -0.295 118.395 118.700 -0.015 0.000 3.179 412 N HA 0.262 5.004 4.740 0.002 0.000 0.250 412 N C -1.302 174.218 175.510 0.017 0.000 1.507 412 N CA -0.148 52.908 53.050 0.010 0.000 0.883 412 N CB 1.763 40.268 38.487 0.031 0.000 1.435 412 N HN 0.650 nan 8.380 nan 0.000 0.532 413 S N -0.705 115.033 115.700 0.064 0.000 2.554 413 S HA 0.269 4.740 4.470 0.002 0.000 0.278 413 S C 1.324 175.917 174.600 -0.011 0.000 1.242 413 S CA 0.095 58.319 58.200 0.040 0.000 1.051 413 S CB 0.403 63.636 63.200 0.056 0.000 0.986 413 S HN 0.546 nan 8.310 nan 0.000 0.502 414 T N 1.024 115.576 114.554 -0.003 0.000 3.155 414 T HA -0.031 4.320 4.350 0.002 0.000 0.264 414 T C 1.243 175.859 174.700 -0.140 0.000 1.160 414 T CA 1.170 63.264 62.100 -0.011 0.000 1.075 414 T CB -0.314 68.614 68.868 0.100 0.000 0.921 414 T HN 0.803 nan 8.240 nan 0.000 0.533 415 E N 0.234 120.141 120.200 -0.489 0.000 2.158 415 E HA 0.006 4.357 4.350 0.002 0.000 0.191 415 E C 0.736 176.837 176.600 -0.832 0.000 0.982 415 E CA 0.671 56.518 56.400 -0.922 0.000 0.823 415 E CB -0.063 28.523 29.700 -1.856 0.000 0.766 415 E HN 0.706 nan 8.360 nan 0.000 0.468 416 F N -0.240 119.590 119.950 -0.200 0.000 2.682 416 F HA 0.285 4.813 4.527 0.003 0.000 0.308 416 F C -0.046 175.708 175.800 -0.077 0.000 1.093 416 F CA -0.396 57.534 58.000 -0.115 0.000 1.244 416 F CB 1.110 40.049 39.000 -0.101 0.000 1.052 416 F HN -0.125 nan 8.300 nan 0.000 0.573 417 D N -0.384 120.031 120.400 0.025 0.000 2.684 417 D HA 0.158 4.799 4.640 0.002 0.000 0.233 417 D C -2.519 173.728 176.300 -0.088 0.000 1.374 417 D CA -1.421 52.579 54.000 0.000 0.000 0.906 417 D CB 0.890 41.721 40.800 0.052 0.000 1.526 417 D HN -0.188 nan 8.370 nan 0.000 0.518 418 P HA -0.070 nan 4.420 nan 0.000 0.226 418 P C 0.546 177.596 177.300 -0.417 0.000 1.146 418 P CA 0.976 63.861 63.100 -0.360 0.000 0.773 418 P CB 0.078 31.466 31.700 -0.520 0.000 0.772 419 H N -3.444 115.642 119.070 0.027 0.000 2.672 419 H HA 0.160 4.717 4.556 0.002 0.000 0.277 419 H C 0.602 175.938 175.328 0.013 0.000 1.074 419 H CA 0.081 56.142 56.048 0.022 0.000 1.173 419 H CB -0.330 29.441 29.762 0.015 0.000 1.558 419 H HN 0.029 nan 8.280 nan 0.000 0.539 420 T N 4.087 118.683 114.554 0.070 0.000 2.946 420 T HA -0.008 4.343 4.350 0.002 0.000 0.312 420 T C -0.930 173.785 174.700 0.024 0.000 1.066 420 T CA -0.948 61.172 62.100 0.033 0.000 1.138 420 T CB 1.104 69.981 68.868 0.015 0.000 1.014 420 T HN 0.186 nan 8.240 nan 0.000 0.544 421 P HA 0.023 nan 4.420 nan 0.000 0.231 421 P C -0.174 177.134 177.300 0.013 0.000 1.168 421 P CA 0.948 63.997 63.100 -0.085 0.000 0.779 421 P CB 0.077 31.623 31.700 -0.255 0.000 0.844 422 H N 1.250 120.317 119.070 -0.004 0.000 2.448 422 H HA 0.234 4.791 4.556 0.002 0.000 0.237 422 H C -2.218 172.914 175.328 -0.327 0.000 1.391 422 H CA -2.176 53.777 56.048 -0.159 0.000 1.477 422 H CB 1.116 30.763 29.762 -0.191 0.000 1.520 422 H HN 0.082 nan 8.280 nan 0.000 0.502 423 P HA -0.048 nan 4.420 nan 0.000 0.241 423 P C 1.261 178.460 177.300 -0.169 0.000 1.760 423 P CA -0.003 63.066 63.100 -0.052 0.000 1.081 423 P CB 0.131 31.881 31.700 0.084 0.000 1.975 424 V N -0.248 119.460 119.914 -0.344 0.000 2.913 424 V HA -0.011 4.110 4.120 0.002 0.000 0.260 424 V C 0.791 176.872 176.094 -0.022 0.000 1.098 424 V CA 1.079 63.212 62.300 -0.279 0.000 1.121 424 V CB -0.976 30.691 31.823 -0.260 0.000 0.714 424 V HN 0.076 nan 8.190 nan 0.000 0.487 425 I N 1.252 121.832 120.570 0.016 0.000 2.447 425 I HA 0.759 4.930 4.170 0.002 0.000 0.287 425 I C -0.569 175.647 176.117 0.165 0.000 1.023 425 I CA -0.140 61.214 61.300 0.091 0.000 1.083 425 I CB 1.631 39.678 38.000 0.079 0.000 1.245 425 I HN 0.122 nan 8.210 nan 0.000 0.434 426 D N 3.774 124.305 120.400 0.218 0.000 2.867 426 D HA 0.541 5.182 4.640 0.002 0.000 0.308 426 D C -1.275 175.100 176.300 0.125 0.000 1.202 426 D CA -0.376 53.773 54.000 0.247 0.000 1.035 426 D CB 1.413 42.297 40.800 0.140 0.000 1.427 426 D HN 0.106 nan 8.370 nan 0.000 0.570 427 L N 0.963 122.144 121.223 -0.070 0.000 2.448 427 L HA 0.604 4.945 4.340 0.002 0.000 0.258 427 L C 0.686 177.481 176.870 -0.126 0.000 1.104 427 L CA 0.045 54.713 54.840 -0.286 0.000 0.800 427 L CB 0.372 42.236 42.059 -0.325 0.000 1.241 427 L HN 0.764 nan 8.230 nan 0.000 0.472 441 M N 1.426 120.973 119.600 -0.087 0.000 2.738 441 M HA 0.563 5.044 4.480 0.002 0.000 0.256 441 M C 0.751 176.974 176.300 -0.128 0.000 1.253 441 M CA 0.934 56.177 55.300 -0.095 0.000 1.223 441 M CB 0.333 32.863 32.600 -0.117 0.000 1.263 441 M HN 0.252 nan 8.290 nan 0.000 0.521 442 R N 1.152 121.450 120.500 -0.337 0.000 2.267 442 R HA 0.530 4.871 4.340 0.002 0.000 0.319 442 R C -1.257 174.893 176.300 -0.249 0.000 1.067 442 R CA -0.010 55.795 56.100 -0.490 0.000 0.936 442 R CB 0.247 29.810 30.300 -1.228 0.000 1.006 442 R HN 0.299 nan 8.270 nan 0.000 0.452 443 L N 2.123 123.399 121.223 0.090 0.000 2.381 443 L HA 0.579 4.920 4.340 0.002 0.000 0.268 443 L C 0.716 177.769 176.870 0.305 0.000 0.997 443 L CA -0.420 54.514 54.840 0.156 0.000 0.818 443 L CB 2.184 44.305 42.059 0.104 0.000 1.310 443 L HN 0.891 nan 8.230 nan 0.000 0.416 444 G N 1.906 110.851 108.800 0.242 0.000 2.645 444 G HA2 -0.217 3.744 3.960 0.002 0.000 0.239 444 G HA3 -0.217 3.744 3.960 0.002 0.000 0.239 444 G C -0.757 174.394 174.900 0.419 0.000 1.331 444 G CA -0.692 44.553 45.100 0.242 0.000 0.890 444 G HN 0.599 nan 8.290 nan 0.000 0.572 445 D N 0.050 120.623 120.400 0.288 0.000 2.450 445 D HA 0.418 5.059 4.640 0.002 0.000 0.247 445 D C -0.286 176.199 176.300 0.310 0.000 1.162 445 D CA 0.899 55.078 54.000 0.298 0.000 0.879 445 D CB 0.290 41.181 40.800 0.150 0.000 1.163 445 D HN 0.440 nan 8.370 nan 0.000 0.472 446 W N 3.365 124.747 121.300 0.135 0.000 2.998 446 W HA 0.296 4.956 4.660 0.001 0.000 0.335 446 W C -2.074 174.489 176.519 0.072 0.000 1.110 446 W CA -2.030 55.324 57.345 0.015 0.000 1.230 446 W CB 1.464 30.765 29.460 -0.264 0.000 1.405 446 W HN 0.180 nan 8.180 nan 0.000 0.493 447 P HA 0.141 nan 4.420 nan 0.000 0.276 447 P C -0.775 176.616 177.300 0.152 0.000 1.230 447 P CA -0.009 63.164 63.100 0.123 0.000 0.776 447 P CB 1.205 32.928 31.700 0.039 0.000 0.888 448 M N 2.957 122.621 119.600 0.107 0.000 2.253 448 M HA 0.565 5.046 4.480 0.002 0.000 0.314 448 M C -0.388 175.919 176.300 0.011 0.000 1.019 448 M CA -0.644 54.696 55.300 0.066 0.000 0.932 448 M CB 1.703 34.322 32.600 0.032 0.000 1.606 448 M HN 0.241 nan 8.290 nan 0.000 0.430 449 R N 4.413 124.921 120.500 0.013 0.000 2.215 449 R HA 0.604 4.945 4.340 0.002 0.000 0.336 449 R C -1.249 175.042 176.300 -0.015 0.000 0.996 449 R CA -0.452 55.650 56.100 0.003 0.000 0.847 449 R CB -0.218 30.088 30.300 0.011 0.000 1.127 449 R HN 0.735 nan 8.270 nan 0.000 0.465 450 I N 2.451 123.014 120.570 -0.013 0.000 2.396 450 I HA 0.292 4.463 4.170 0.002 0.000 0.289 450 I C 1.198 177.312 176.117 -0.006 0.000 1.056 450 I CA -0.269 61.032 61.300 0.002 0.000 1.365 450 I CB 1.389 39.434 38.000 0.075 0.000 1.407 450 I HN 0.747 nan 8.210 nan 0.000 0.509 451 K N 8.041 128.421 120.400 -0.033 0.000 2.383 451 K HA 0.358 4.679 4.320 0.002 0.000 0.286 451 K C -2.576 173.921 176.600 -0.171 0.000 1.051 451 K CA -1.460 54.779 56.287 -0.079 0.000 0.974 451 K CB -1.014 31.453 32.500 -0.054 0.000 0.968 451 K HN 0.416 nan 8.250 nan 0.000 0.475 452 P HA 0.003 nan 4.420 nan 0.000 0.266 452 P C 1.039 178.152 177.300 -0.312 0.000 1.180 452 P CA 1.678 64.422 63.100 -0.594 0.000 0.765 452 P CB 0.634 32.123 31.700 -0.351 0.000 0.806 453 G N 0.998 109.651 108.800 -0.245 0.000 2.296 453 G HA2 -0.248 3.713 3.960 0.002 0.000 0.282 453 G HA3 -0.248 3.713 3.960 0.002 0.000 0.282 453 G C 0.381 175.321 174.900 0.066 0.000 1.014 453 G CA 0.736 45.856 45.100 0.032 0.000 0.812 453 G HN 0.813 nan 8.290 nan 0.000 0.508 454 T N -3.147 111.466 114.554 0.099 0.000 2.897 454 T HA 0.638 4.990 4.350 0.002 0.000 0.278 454 T C 1.530 176.306 174.700 0.127 0.000 0.981 454 T CA -0.280 61.870 62.100 0.083 0.000 0.973 454 T CB 1.587 70.483 68.868 0.047 0.000 1.092 454 T HN 0.437 nan 8.240 nan 0.000 0.543 455 L N 0.293 121.566 121.223 0.083 0.000 2.141 455 L HA 0.025 4.367 4.340 0.002 0.000 0.209 455 L C 1.966 178.918 176.870 0.137 0.000 1.094 455 L CA 1.564 56.464 54.840 0.101 0.000 0.763 455 L CB -1.041 41.036 42.059 0.029 0.000 0.908 455 L HN 0.692 nan 8.230 nan 0.000 0.437 456 L N -0.360 120.930 121.223 0.113 0.000 2.217 456 L HA -0.212 4.129 4.340 0.002 0.000 0.211 456 L C 2.402 179.416 176.870 0.240 0.000 1.107 456 L CA 1.545 56.480 54.840 0.158 0.000 0.783 456 L CB -0.783 41.313 42.059 0.062 0.000 0.919 456 L HN 0.422 nan 8.230 nan 0.000 0.442 457 H N 0.065 119.197 119.070 0.104 0.000 2.436 457 H HA -0.125 4.433 4.556 0.002 0.000 0.294 457 H C 2.398 177.807 175.328 0.136 0.000 1.048 457 H CA 1.747 57.860 56.048 0.108 0.000 1.353 457 H CB 0.111 29.910 29.762 0.061 0.000 1.414 457 H HN 0.187 nan 8.280 nan 0.000 0.536 458 R N -0.031 120.546 120.500 0.127 0.000 2.081 458 R HA -0.077 4.264 4.340 0.002 0.000 0.235 458 R C 1.982 178.314 176.300 0.054 0.000 1.131 458 R CA 1.517 57.657 56.100 0.067 0.000 0.960 458 R CB -0.173 30.196 30.300 0.114 0.000 0.856 458 R HN 0.362 nan 8.270 nan 0.000 0.436 459 L N -0.767 120.530 121.223 0.125 0.000 2.027 459 L HA -0.159 4.182 4.340 0.002 0.000 0.206 459 L C 2.073 178.933 176.870 -0.016 0.000 1.074 459 L CA 1.307 56.193 54.840 0.078 0.000 0.745 459 L CB -0.528 41.617 42.059 0.143 0.000 0.898 459 L HN 0.226 nan 8.230 nan 0.000 0.433 460 Y N 0.162 120.456 120.300 -0.009 0.000 2.420 460 Y HA 0.084 4.636 4.550 0.002 0.000 0.292 460 Y C 2.032 177.878 175.900 -0.090 0.000 1.119 460 Y CA 0.655 58.742 58.100 -0.022 0.000 1.229 460 Y CB -0.469 37.996 38.460 0.008 0.000 1.026 460 Y HN 0.295 nan 8.280 nan 0.000 0.554 461 G N -0.080 108.674 108.800 -0.077 0.000 2.212 461 G HA2 -0.247 3.714 3.960 0.002 0.000 0.267 461 G HA3 -0.247 3.714 3.960 0.002 0.000 0.267 461 G C 0.248 175.050 174.900 -0.162 0.000 1.002 461 G CA 0.873 45.852 45.100 -0.202 0.000 0.729 461 G HN 0.640 nan 8.290 nan 0.000 0.517 462 K N -2.428 117.916 120.400 -0.093 0.000 2.466 462 K HA 0.993 5.315 4.320 0.002 0.000 0.260 462 K C 0.572 177.278 176.600 0.177 0.000 1.011 462 K CA 0.977 57.299 56.287 0.058 0.000 0.871 462 K CB 0.320 32.884 32.500 0.106 0.000 1.404 462 K HN 1.168 nan 8.250 nan 0.000 0.450 463 E N -0.196 120.123 120.200 0.198 0.000 2.276 463 E HA 0.143 4.494 4.350 0.002 0.000 0.193 463 E C 0.542 177.197 176.600 0.092 0.000 0.983 463 E CA 1.256 57.768 56.400 0.187 0.000 0.861 463 E CB 0.228 30.004 29.700 0.126 0.000 0.817 463 E HN 0.647 nan 8.360 nan 0.000 0.485 464 E N -0.628 119.615 120.200 0.073 0.000 2.308 464 E HA 0.511 4.863 4.350 0.002 0.000 0.275 464 E C -0.982 175.650 176.600 0.054 0.000 0.890 464 E CA -0.518 55.908 56.400 0.043 0.000 0.754 464 E CB 2.232 31.957 29.700 0.041 0.000 1.207 464 E HN 0.362 nan 8.360 nan 0.000 0.426 465 V N 0.846 120.781 119.914 0.036 0.000 3.206 465 V HA 0.641 4.762 4.120 0.002 0.000 0.305 465 V C -1.426 174.725 176.094 0.095 0.000 1.257 465 V CA -1.017 61.333 62.300 0.083 0.000 1.057 465 V CB 1.634 33.537 31.823 0.132 0.000 1.075 465 V HN 0.678 nan 8.190 nan 0.000 0.443 466 L N 1.375 122.681 121.223 0.138 0.000 2.334 466 L HA 0.811 5.153 4.340 0.002 0.000 0.276 466 L C -0.440 176.557 176.870 0.211 0.000 1.014 466 L CA -0.401 54.539 54.840 0.167 0.000 0.815 466 L CB 1.921 44.064 42.059 0.141 0.000 1.268 466 L HN 0.733 nan 8.230 nan 0.000 0.428 467 E N 2.166 122.525 120.200 0.265 0.000 2.383 467 E HA 0.433 4.784 4.350 0.002 0.000 0.275 467 E C -1.207 175.581 176.600 0.314 0.000 0.918 467 E CA -0.870 55.678 56.400 0.246 0.000 0.764 467 E CB 2.674 32.475 29.700 0.168 0.000 1.252 467 E HN 0.431 nan 8.360 nan 0.000 0.449 468 R N 1.333 121.985 120.500 0.253 0.000 2.308 468 R HA 0.424 4.765 4.340 0.002 0.000 0.305 468 R C -0.392 176.040 176.300 0.220 0.000 1.053 468 R CA -0.428 55.857 56.100 0.309 0.000 0.957 468 R CB 0.547 31.007 30.300 0.266 0.000 1.022 468 R HN 0.373 nan 8.270 nan 0.000 0.461 469 H N 0.840 120.028 119.070 0.196 0.000 2.616 469 H HA 0.497 5.055 4.556 0.003 0.000 0.353 469 H C -0.311 175.068 175.328 0.084 0.000 1.170 469 H CA -0.818 55.284 56.048 0.090 0.000 1.212 469 H CB 1.576 31.175 29.762 -0.273 0.000 1.653 469 H HN 0.314 nan 8.280 nan 0.000 0.537 470 R N 2.544 123.174 120.500 0.215 0.000 3.189 470 R HA 0.137 4.478 4.340 0.002 0.000 0.222 470 R C -1.929 174.494 176.300 0.206 0.000 1.735 470 R CA -0.390 55.807 56.100 0.162 0.000 1.129 470 R CB -0.095 30.355 30.300 0.250 0.000 1.549 470 R HN 1.079 nan 8.270 nan 0.000 0.525 471 H N 0.125 119.246 119.070 0.085 0.000 3.024 471 H HA 0.234 4.791 4.556 0.002 0.000 0.324 471 H C -1.149 174.180 175.328 0.001 0.000 1.347 471 H CA -0.912 55.178 56.048 0.071 0.000 1.182 471 H CB 1.591 31.397 29.762 0.073 0.000 1.889 471 H HN 0.338 nan 8.280 nan 0.000 0.528 472 R N 0.457 121.068 120.500 0.185 0.000 2.316 472 R HA 0.171 4.512 4.340 0.002 0.000 0.201 472 R C -0.643 175.565 176.300 -0.153 0.000 0.888 472 R CA -0.053 56.020 56.100 -0.044 0.000 1.041 472 R CB 0.665 30.876 30.300 -0.148 0.000 1.115 472 R HN 0.407 nan 8.270 nan 0.000 0.559 473 Y N 1.441 121.811 120.300 0.117 0.000 2.334 473 Y HA 0.313 4.865 4.550 0.003 0.000 0.328 473 Y C 0.136 176.050 175.900 0.023 0.000 1.130 473 Y CA -0.345 57.784 58.100 0.047 0.000 1.163 473 Y CB 1.325 39.790 38.460 0.009 0.000 1.207 473 Y HN -0.065 nan 8.280 nan 0.000 0.471 474 E N 0.923 121.201 120.200 0.131 0.000 2.410 474 E HA 0.370 4.721 4.350 0.002 0.000 0.269 474 E C -1.253 175.386 176.600 0.065 0.000 0.937 474 E CA -1.133 55.299 56.400 0.054 0.000 0.793 474 E CB 2.439 32.163 29.700 0.039 0.000 1.314 474 E HN 0.242 nan 8.360 nan 0.000 0.447 475 V N 1.703 121.637 119.914 0.033 0.000 2.585 475 V HA -0.038 4.084 4.120 0.002 0.000 0.296 475 V C 0.697 176.836 176.094 0.075 0.000 1.035 475 V CA 0.156 62.483 62.300 0.046 0.000 1.084 475 V CB -0.033 31.804 31.823 0.023 0.000 0.953 475 V HN 0.580 nan 8.190 nan 0.000 0.483 476 N N 5.966 124.735 118.700 0.115 0.000 2.431 476 N HA 0.101 4.842 4.740 0.002 0.000 0.265 476 N C -1.644 173.959 175.510 0.154 0.000 1.184 476 N CA -1.233 51.915 53.050 0.162 0.000 0.943 476 N CB 1.207 39.861 38.487 0.279 0.000 1.080 476 N HN 0.373 nan 8.380 nan 0.000 0.477 477 P HA -0.218 nan 4.420 nan 0.000 0.216 477 P C 1.080 178.399 177.300 0.031 0.000 1.154 477 P CA 1.195 64.327 63.100 0.053 0.000 0.865 477 P CB 0.200 31.919 31.700 0.033 0.000 0.789 478 L N -3.134 118.094 121.223 0.008 0.000 2.187 478 L HA -0.186 4.155 4.340 0.002 0.000 0.213 478 L C 1.866 178.587 176.870 -0.248 0.000 1.100 478 L CA 1.512 56.270 54.840 -0.137 0.000 0.765 478 L CB -0.810 41.113 42.059 -0.227 0.000 0.904 478 L HN 0.063 nan 8.230 nan 0.000 0.437 479 Y N -2.032 118.266 120.300 -0.003 0.000 2.457 479 Y HA 0.047 4.598 4.550 0.002 0.000 0.263 479 Y C 2.102 178.000 175.900 -0.003 0.000 1.164 479 Y CA -0.149 57.943 58.100 -0.013 0.000 1.274 479 Y CB -0.012 38.441 38.460 -0.011 0.000 1.097 479 Y HN -0.146 nan 8.280 nan 0.000 0.523 480 V N -0.162 119.814 119.914 0.103 0.000 2.407 480 V HA -0.278 3.843 4.120 0.002 0.000 0.248 480 V C 1.891 178.007 176.094 0.036 0.000 1.055 480 V CA 1.972 64.308 62.300 0.060 0.000 1.049 480 V CB -0.289 31.553 31.823 0.032 0.000 0.662 480 V HN 0.396 nan 8.190 nan 0.000 0.455 481 D N 0.843 121.251 120.400 0.015 0.000 2.087 481 D HA -0.145 4.496 4.640 0.002 0.000 0.192 481 D C 2.230 178.545 176.300 0.024 0.000 0.993 481 D CA 1.940 55.943 54.000 0.005 0.000 0.828 481 D CB -0.527 40.263 40.800 -0.017 0.000 0.968 481 D HN 0.477 nan 8.370 nan 0.000 0.448 482 G N 0.831 109.649 108.800 0.030 0.000 2.450 482 G HA2 -0.186 3.775 3.960 0.002 0.000 0.220 482 G HA3 -0.186 3.775 3.960 0.002 0.000 0.220 482 G C 1.863 176.827 174.900 0.107 0.000 1.130 482 G CA 0.249 45.380 45.100 0.052 0.000 0.760 482 G HN 0.234 nan 8.290 nan 0.000 0.557 483 L N -0.264 121.041 121.223 0.136 0.000 2.109 483 L HA 0.017 4.358 4.340 0.002 0.000 0.207 483 L C 2.809 179.777 176.870 0.163 0.000 1.086 483 L CA 1.020 55.991 54.840 0.218 0.000 0.760 483 L CB -0.371 41.777 42.059 0.148 0.000 0.910 483 L HN 0.278 nan 8.230 nan 0.000 0.437 484 E N 0.033 120.267 120.200 0.056 0.000 2.107 484 E HA -0.149 4.202 4.350 0.002 0.000 0.191 484 E C 2.263 178.894 176.600 0.051 0.000 0.982 484 E CA 0.576 56.983 56.400 0.013 0.000 0.809 484 E CB 0.075 29.768 29.700 -0.011 0.000 0.756 484 E HN 0.397 nan 8.360 nan 0.000 0.459 485 R N 0.325 120.862 120.500 0.062 0.000 2.152 485 R HA -0.063 4.279 4.340 0.002 0.000 0.232 485 R C 1.944 178.292 176.300 0.080 0.000 1.117 485 R CA 1.031 57.162 56.100 0.052 0.000 0.981 485 R CB -0.109 30.212 30.300 0.036 0.000 0.870 485 R HN 0.048 nan 8.270 nan 0.000 0.451 486 A N -0.168 122.744 122.820 0.153 0.000 2.275 486 A HA 0.282 4.603 4.320 0.002 0.000 0.212 486 A C 1.347 179.133 177.584 0.335 0.000 1.201 486 A CA 0.742 52.889 52.037 0.184 0.000 0.843 486 A CB 0.329 19.409 19.000 0.134 0.000 0.873 486 A HN 0.429 nan 8.150 nan 0.000 0.492 487 G N -1.653 107.305 108.800 0.262 0.000 2.192 487 G HA2 -0.125 3.836 3.960 0.002 0.000 0.193 487 G HA3 -0.125 3.836 3.960 0.002 0.000 0.193 487 G C -0.036 174.830 174.900 -0.056 0.000 0.999 487 G CA -0.011 45.191 45.100 0.169 0.000 0.659 487 G HN 0.436 nan 8.290 nan 0.000 0.503 488 L N 2.449 123.484 121.223 -0.313 0.000 2.281 488 L HA 0.607 4.948 4.340 0.002 0.000 0.285 488 L C 0.236 176.920 176.870 -0.310 0.000 1.074 488 L CA -0.154 54.254 54.840 -0.719 0.000 0.817 488 L CB 1.251 42.642 42.059 -1.114 0.000 1.168 488 L HN -0.033 nan 8.230 nan 0.000 0.434 489 V N 6.248 126.014 119.914 -0.247 0.000 2.407 489 V HA 0.176 4.297 4.120 0.002 0.000 0.278 489 V C 0.405 176.425 176.094 -0.123 0.000 1.037 489 V CA -0.656 61.559 62.300 -0.141 0.000 0.900 489 V CB 1.660 33.423 31.823 -0.100 0.000 0.983 489 V HN 0.493 nan 8.190 nan 0.000 0.459 490 V N 5.275 125.135 119.914 -0.089 0.000 2.267 490 V HA 0.090 4.211 4.120 0.002 0.000 0.254 490 V C 1.319 177.381 176.094 -0.054 0.000 1.144 490 V CA 0.398 62.657 62.300 -0.069 0.000 0.992 490 V CB 0.693 32.486 31.823 -0.049 0.000 1.199 490 V HN 1.096 nan 8.190 nan 0.000 0.493 491 S N 2.228 117.894 115.700 -0.057 0.000 2.650 491 S HA 0.497 4.968 4.470 0.002 0.000 0.219 491 S C 0.580 175.157 174.600 -0.038 0.000 0.960 491 S CA 0.318 58.493 58.200 -0.042 0.000 0.925 491 S CB 0.168 63.348 63.200 -0.034 0.000 0.775 491 S HN 1.035 nan 8.310 nan 0.000 0.525 492 A N 0.631 123.428 122.820 -0.039 0.000 2.582 492 A HA 0.680 5.001 4.320 0.002 0.000 0.297 492 A C -0.317 177.260 177.584 -0.011 0.000 1.059 492 A CA -0.377 51.641 52.037 -0.032 0.000 0.705 492 A CB 0.895 19.862 19.000 -0.054 0.000 1.279 492 A HN 0.645 nan 8.150 nan 0.000 0.404 493 T N -1.558 113.000 114.554 0.007 0.000 2.787 493 T HA 0.878 5.229 4.350 0.002 0.000 0.297 493 T C -0.334 174.399 174.700 0.055 0.000 1.221 493 T CA -0.036 62.081 62.100 0.028 0.000 1.006 493 T CB 1.451 70.330 68.868 0.019 0.000 1.328 493 T HN 1.827 nan 8.240 nan 0.000 0.509 494 T N -1.216 113.386 114.554 0.080 0.000 2.829 494 T HA 0.590 4.941 4.350 0.002 0.000 0.280 494 T C -2.391 172.367 174.700 0.097 0.000 0.999 494 T CA -1.967 60.204 62.100 0.118 0.000 0.983 494 T CB 1.456 70.454 68.868 0.217 0.000 0.968 494 T HN 0.308 nan 8.240 nan 0.000 0.446 495 P HA 0.201 nan 4.420 nan 0.000 0.223 495 P C 0.934 178.264 177.300 0.048 0.000 1.151 495 P CA 1.523 64.648 63.100 0.041 0.000 0.787 495 P CB -0.215 31.494 31.700 0.016 0.000 0.788 496 G N -1.752 107.099 108.800 0.086 0.000 2.409 496 G HA2 0.111 4.072 3.960 0.002 0.000 0.421 496 G HA3 0.111 4.072 3.960 0.002 0.000 0.421 496 G C -1.225 173.608 174.900 -0.112 0.000 1.259 496 G CA -0.242 44.919 45.100 0.102 0.000 1.011 496 G HN 0.281 nan 8.290 nan 0.000 0.497 502 A N -1.262 121.669 122.820 0.184 0.000 4.015 502 A HA 0.874 5.195 4.320 0.002 0.000 0.233 502 A C 0.864 178.509 177.584 0.101 0.000 0.909 502 A CA 0.229 52.371 52.037 0.176 0.000 0.683 502 A CB 0.266 19.443 19.000 0.294 0.000 1.540 502 A HN 1.899 nan 8.150 nan 0.000 0.809 503 G N -1.479 107.376 108.800 0.091 0.000 2.789 503 G HA2 0.179 4.140 3.960 0.002 0.000 0.218 503 G HA3 0.179 4.140 3.960 0.002 0.000 0.218 503 G C -0.227 174.701 174.900 0.047 0.000 0.980 503 G CA -0.132 45.003 45.100 0.059 0.000 0.848 503 G HN 0.533 nan 8.290 nan 0.000 0.591 504 L N 1.286 122.541 121.223 0.052 0.000 2.453 504 L HA 0.472 4.813 4.340 0.002 0.000 0.261 504 L C 1.385 178.273 176.870 0.031 0.000 1.179 504 L CA -0.424 54.437 54.840 0.035 0.000 0.813 504 L CB 0.791 42.863 42.059 0.021 0.000 1.110 504 L HN -0.085 nan 8.230 nan 0.000 0.466 505 V N 2.199 122.124 119.914 0.018 0.000 2.655 505 V HA 0.018 4.140 4.120 0.002 0.000 0.300 505 V C 1.158 177.257 176.094 0.008 0.000 1.044 505 V CA 0.124 62.426 62.300 0.005 0.000 1.095 505 V CB 0.924 32.741 31.823 -0.009 0.000 0.952 505 V HN 0.776 nan 8.190 nan 0.000 0.485 506 E N 2.257 122.461 120.200 0.007 0.000 2.453 506 E HA 0.407 4.758 4.350 0.002 0.000 0.211 506 E C 0.248 176.829 176.600 -0.031 0.000 0.897 506 E CA 0.603 57.016 56.400 0.022 0.000 1.063 506 E CB 1.483 31.219 29.700 0.059 0.000 1.080 506 E HN 0.753 nan 8.360 nan 0.000 0.512 507 A N 1.011 123.802 122.820 -0.048 0.000 2.574 507 A HA 0.634 4.955 4.320 0.002 0.000 0.297 507 A C -1.199 176.337 177.584 -0.080 0.000 1.062 507 A CA -0.746 51.246 52.037 -0.074 0.000 0.686 507 A CB 0.969 19.924 19.000 -0.075 0.000 1.285 507 A HN 0.095 nan 8.150 nan 0.000 0.403 508 I N -1.247 119.264 120.570 -0.097 0.000 2.934 508 I HA 0.969 5.140 4.170 0.002 0.000 0.306 508 I C -0.472 175.581 176.117 -0.107 0.000 1.110 508 I CA -0.609 60.626 61.300 -0.107 0.000 1.019 508 I CB 2.147 40.078 38.000 -0.116 0.000 1.227 508 I HN 0.960 nan 8.210 nan 0.000 0.434 509 E N 3.796 123.932 120.200 -0.107 0.000 2.377 509 E HA 0.748 5.099 4.350 0.002 0.000 0.266 509 E C -1.787 174.751 176.600 -0.104 0.000 1.111 509 E CA -1.177 55.178 56.400 -0.076 0.000 0.889 509 E CB 1.822 31.453 29.700 -0.115 0.000 1.644 509 E HN 0.606 nan 8.360 nan 0.000 0.464 510 L N 1.050 122.224 121.223 -0.083 0.000 2.476 510 L HA 0.414 4.756 4.340 0.002 0.000 0.269 510 L C 0.571 177.419 176.870 -0.037 0.000 0.965 510 L CA -0.889 53.884 54.840 -0.113 0.000 0.845 510 L CB 2.003 43.938 42.059 -0.207 0.000 1.259 510 L HN 0.587 nan 8.230 nan 0.000 0.403 511 K N 0.541 120.926 120.400 -0.025 0.000 2.211 511 K HA -0.204 4.117 4.320 0.002 0.000 0.204 511 K C 0.974 177.597 176.600 0.037 0.000 1.047 511 K CA 1.705 57.998 56.287 0.010 0.000 0.935 511 K CB 0.079 32.582 32.500 0.005 0.000 0.728 511 K HN 0.598 nan 8.250 nan 0.000 0.452 512 D N 0.164 120.583 120.400 0.031 0.000 2.363 512 D HA -0.088 4.553 4.640 0.002 0.000 0.220 512 D C 0.299 176.667 176.300 0.113 0.000 0.994 512 D CA 0.507 54.541 54.000 0.056 0.000 0.890 512 D CB 0.173 40.988 40.800 0.025 0.000 0.906 512 D HN 0.315 nan 8.370 nan 0.000 0.530 513 H N -1.810 117.268 119.070 0.012 0.000 2.737 513 H HA 0.367 4.924 4.556 0.002 0.000 0.358 513 H C -1.592 173.808 175.328 0.119 0.000 1.187 513 H CA -1.657 54.426 56.048 0.058 0.000 1.221 513 H CB 1.956 31.737 29.762 0.032 0.000 1.799 513 H HN -0.287 nan 8.280 nan 0.000 0.568 514 P HA -0.046 nan 4.420 nan 0.000 0.222 514 P C -0.586 177.026 177.300 0.520 0.000 1.147 514 P CA 1.125 64.421 63.100 0.326 0.000 0.790 514 P CB 0.512 32.347 31.700 0.225 0.000 0.780 515 F N -0.663 119.623 119.950 0.559 0.000 2.922 515 F HA 0.407 4.935 4.527 0.002 0.000 0.341 515 F C -2.152 173.718 175.800 0.116 0.000 1.140 515 F CA -0.954 57.218 58.000 0.287 0.000 1.203 515 F CB 0.403 39.521 39.000 0.196 0.000 1.491 515 F HN -0.308 nan 8.300 nan 0.000 0.670 516 F N 8.159 127.720 119.950 -0.648 0.000 2.828 516 F HA 0.680 5.208 4.527 0.002 0.000 0.355 516 F C -2.054 173.418 175.800 -0.547 0.000 1.200 516 F CA -0.519 57.096 58.000 -0.641 0.000 1.062 516 F CB 0.923 39.458 39.000 -0.775 0.000 1.351 516 F HN 0.430 nan 8.300 nan 0.000 0.504 517 L N 3.949 124.780 121.223 -0.653 0.000 2.388 517 L HA 0.943 5.284 4.340 0.002 0.000 0.264 517 L C -0.716 175.950 176.870 -0.338 0.000 0.998 517 L CA -0.767 53.791 54.840 -0.469 0.000 0.817 517 L CB 2.391 44.111 42.059 -0.566 0.000 1.338 517 L HN 0.674 nan 8.230 nan 0.000 0.414 518 G N 3.192 111.852 108.800 -0.233 0.000 2.731 518 G HA2 0.640 4.601 3.960 0.002 0.000 0.298 518 G HA3 0.640 4.601 3.960 0.002 0.000 0.298 518 G C -2.067 172.734 174.900 -0.165 0.000 1.424 518 G CA -0.348 44.634 45.100 -0.195 0.000 1.029 518 G HN 0.279 nan 8.290 nan 0.000 0.518 519 L N 1.083 122.197 121.223 -0.182 0.000 2.370 519 L HA 0.511 4.852 4.340 0.002 0.000 0.266 519 L C 1.265 178.015 176.870 -0.200 0.000 1.002 519 L CA -0.756 53.991 54.840 -0.155 0.000 0.818 519 L CB 2.166 44.149 42.059 -0.126 0.000 1.325 519 L HN 0.426 nan 8.230 nan 0.000 0.418 520 Q N 0.136 119.829 119.800 -0.179 0.000 2.245 520 Q HA 0.038 4.379 4.340 0.002 0.000 0.201 520 Q C 0.739 176.543 176.000 -0.327 0.000 0.955 520 Q CA 0.618 56.263 55.803 -0.263 0.000 0.870 520 Q CB 0.255 28.886 28.738 -0.179 0.000 0.945 520 Q HN 0.855 nan 8.270 nan 0.000 0.461 521 S N -0.254 115.212 115.700 -0.391 0.000 2.661 521 S HA 0.179 4.650 4.470 0.002 0.000 0.265 521 S C 0.132 174.501 174.600 -0.385 0.000 1.225 521 S CA -0.554 57.292 58.200 -0.591 0.000 0.986 521 S CB 0.572 63.342 63.200 -0.717 0.000 1.008 521 S HN 0.212 nan 8.310 nan 0.000 0.565 522 H N 2.017 120.968 119.070 -0.197 0.000 2.628 522 H HA 0.293 4.850 4.556 0.002 0.000 0.250 522 H C -1.619 173.626 175.328 -0.138 0.000 1.442 522 H CA -1.897 53.999 56.048 -0.253 0.000 1.282 522 H CB 0.801 30.198 29.762 -0.608 0.000 1.487 522 H HN 0.564 nan 8.280 nan 0.000 0.544 523 P HA -0.164 nan 4.420 nan 0.000 0.221 523 P C 0.739 178.173 177.300 0.224 0.000 1.145 523 P CA 0.940 64.178 63.100 0.229 0.000 0.795 523 P CB 0.560 32.448 31.700 0.312 0.000 0.775 524 E N -0.327 119.940 120.200 0.112 0.000 2.160 524 E HA -0.160 4.191 4.350 0.002 0.000 0.195 524 E C 1.708 178.373 176.600 0.107 0.000 0.991 524 E CA 0.991 57.308 56.400 -0.139 0.000 0.810 524 E CB -1.338 28.186 29.700 -0.294 0.000 0.742 524 E HN 0.220 nan 8.360 nan 0.000 0.466 525 F N 1.164 121.199 119.950 0.142 0.000 2.250 525 F HA -0.079 4.449 4.527 0.002 0.000 0.301 525 F C 1.645 177.595 175.800 0.249 0.000 1.077 525 F CA 1.012 59.112 58.000 0.168 0.000 1.348 525 F CB -0.276 38.649 39.000 -0.124 0.000 1.040 525 F HN -0.005 nan 8.300 nan 0.000 0.509 526 K N -0.745 119.874 120.400 0.365 0.000 2.358 526 K HA 0.089 4.411 4.320 0.002 0.000 0.197 526 K C 0.817 177.556 176.600 0.232 0.000 1.025 526 K CA -0.002 56.455 56.287 0.283 0.000 1.104 526 K CB 0.329 32.967 32.500 0.230 0.000 0.855 526 K HN -0.042 nan 8.250 nan 0.000 0.531 527 S N 1.451 117.292 115.700 0.236 0.000 2.516 527 S HA 0.148 4.619 4.470 0.002 0.000 0.282 527 S C -0.337 174.439 174.600 0.293 0.000 1.286 527 S CA -0.129 58.217 58.200 0.244 0.000 1.066 527 S CB 0.292 63.597 63.200 0.175 0.000 0.884 527 S HN 0.161 nan 8.310 nan 0.000 0.491 528 R N 4.390 124.913 120.500 0.038 0.000 2.744 528 R HA 0.382 4.723 4.340 0.002 0.000 0.279 528 R C -1.800 174.049 176.300 -0.752 0.000 0.977 528 R CA -2.147 53.789 56.100 -0.273 0.000 0.906 528 R CB 1.510 31.726 30.300 -0.140 0.000 1.197 528 R HN 0.364 nan 8.270 nan 0.000 0.463 529 P HA -0.233 nan 4.420 nan 0.000 0.220 529 P C 1.201 178.358 177.300 -0.237 0.000 1.144 529 P CA 1.680 64.409 63.100 -0.619 0.000 0.800 529 P CB 0.185 31.630 31.700 -0.426 0.000 0.772 530 M N -1.482 117.844 119.600 -0.457 0.000 2.541 530 M HA 0.366 4.847 4.480 0.002 0.000 0.252 530 M C 1.614 177.753 176.300 -0.268 0.000 1.125 530 M CA 1.512 56.489 55.300 -0.537 0.000 1.091 530 M CB -1.109 30.986 32.600 -0.842 0.000 1.420 530 M HN 0.146 nan 8.290 nan 0.000 0.486 531 R N 1.095 121.469 120.500 -0.210 0.000 2.984 531 R HA 0.591 4.932 4.340 0.002 0.000 0.252 531 R C -3.370 172.898 176.300 -0.054 0.000 1.842 531 R CA -1.230 54.804 56.100 -0.110 0.000 1.389 531 R CB -1.325 28.919 30.300 -0.092 0.000 1.454 531 R HN 0.459 nan 8.270 nan 0.000 0.578 532 P HA 0.088 nan 4.420 nan 0.000 0.268 532 P C 0.083 177.431 177.300 0.081 0.000 1.208 532 P CA 0.041 63.195 63.100 0.091 0.000 0.777 532 P CB 1.166 32.929 31.700 0.105 0.000 0.875 533 S N 2.787 118.574 115.700 0.144 0.000 2.528 533 S HA 0.175 4.647 4.470 0.002 0.000 0.277 533 S C -1.206 173.454 174.600 0.099 0.000 1.297 533 S CA -1.566 56.722 58.200 0.147 0.000 1.052 533 S CB -0.154 63.228 63.200 0.303 0.000 0.917 533 S HN 0.297 nan 8.310 nan 0.000 0.492 534 P HA -0.067 nan 4.420 nan 0.000 0.214 534 P C -1.605 175.671 177.300 -0.041 0.000 1.163 534 P CA 1.524 64.496 63.100 -0.214 0.000 0.883 534 P CB -1.301 29.993 31.700 -0.676 0.000 0.788 535 P HA -0.152 nan 4.420 nan 0.000 0.217 535 P C 1.434 178.697 177.300 -0.061 0.000 1.151 535 P CA 1.417 64.533 63.100 0.027 0.000 0.849 535 P CB -0.609 31.051 31.700 -0.066 0.000 0.787 536 F N -1.833 118.152 119.950 0.059 0.000 2.335 536 F HA -0.077 4.451 4.527 0.002 0.000 0.296 536 F C 2.290 178.131 175.800 0.069 0.000 1.091 536 F CA 0.724 58.773 58.000 0.083 0.000 1.399 536 F CB -1.286 37.737 39.000 0.037 0.000 1.067 536 F HN -0.285 nan 8.300 nan 0.000 0.520 537 V N 0.019 120.042 119.914 0.181 0.000 2.307 537 V HA -0.215 3.907 4.120 0.002 0.000 0.245 537 V C 2.677 178.752 176.094 -0.031 0.000 1.045 537 V CA 2.096 64.436 62.300 0.066 0.000 1.024 537 V CB -1.451 30.390 31.823 0.030 0.000 0.651 537 V HN 0.446 nan 8.190 nan 0.000 0.449 538 G N -0.783 107.991 108.800 -0.043 0.000 2.421 538 G HA2 -0.327 3.634 3.960 0.002 0.000 0.216 538 G HA3 -0.327 3.634 3.960 0.002 0.000 0.216 538 G C 1.572 176.103 174.900 -0.614 0.000 1.171 538 G CA 1.052 46.038 45.100 -0.189 0.000 0.775 538 G HN 0.473 nan 8.290 nan 0.000 0.543 539 F N 1.442 121.002 119.950 -0.650 0.000 2.126 539 F HA -0.111 4.418 4.527 0.002 0.000 0.299 539 F C 2.607 178.137 175.800 -0.451 0.000 1.096 539 F CA 1.486 59.047 58.000 -0.732 0.000 1.255 539 F CB -0.297 38.529 39.000 -0.290 0.000 0.997 539 F HN 0.010 nan 8.300 nan 0.000 0.479 540 V N 0.333 120.055 119.914 -0.320 0.000 2.548 540 V HA -0.243 3.878 4.120 0.002 0.000 0.249 540 V C 2.363 178.269 176.094 -0.314 0.000 1.055 540 V CA 2.002 64.109 62.300 -0.322 0.000 1.065 540 V CB -0.680 31.093 31.823 -0.083 0.000 0.681 540 V HN 0.430 nan 8.190 nan 0.000 0.462 541 E N 0.672 120.700 120.200 -0.285 0.000 2.017 541 E HA -0.240 4.112 4.350 0.002 0.000 0.193 541 E C 2.299 178.754 176.600 -0.241 0.000 0.997 541 E CA 1.474 57.744 56.400 -0.216 0.000 0.804 541 E CB -0.273 29.319 29.700 -0.179 0.000 0.757 541 E HN 0.517 nan 8.360 nan 0.000 0.448 542 A N 1.110 123.712 122.820 -0.364 0.000 1.986 542 A HA -0.178 4.143 4.320 0.002 0.000 0.220 542 A C 2.340 179.802 177.584 -0.205 0.000 1.171 542 A CA 1.984 53.866 52.037 -0.258 0.000 0.640 542 A CB -0.761 18.028 19.000 -0.353 0.000 0.811 542 A HN 0.435 nan 8.150 nan 0.000 0.451 543 A N -0.609 121.984 122.820 -0.377 0.000 1.969 543 A HA 0.043 4.364 4.320 0.002 0.000 0.218 543 A C 2.112 179.622 177.584 -0.123 0.000 1.169 543 A CA 1.368 53.212 52.037 -0.321 0.000 0.635 543 A CB -0.430 18.254 19.000 -0.527 0.000 0.810 543 A HN 0.489 nan 8.150 nan 0.000 0.445 544 L N -1.254 119.892 121.223 -0.128 0.000 2.131 544 L HA -0.065 4.276 4.340 0.002 0.000 0.206 544 L C 3.044 179.898 176.870 -0.027 0.000 1.087 544 L CA 0.823 55.623 54.840 -0.066 0.000 0.767 544 L CB -0.458 41.556 42.059 -0.075 0.000 0.917 544 L HN 0.416 nan 8.230 nan 0.000 0.441 545 A N -0.543 122.262 122.820 -0.026 0.000 1.898 545 A HA -0.283 4.039 4.320 0.002 0.000 0.216 545 A C 2.155 179.757 177.584 0.030 0.000 1.181 545 A CA 1.278 53.314 52.037 -0.002 0.000 0.620 545 A CB -0.908 18.094 19.000 0.003 0.000 0.819 545 A HN 0.468 nan 8.150 nan 0.000 0.442 546 Y N 0.827 121.087 120.300 -0.068 0.000 2.483 546 Y HA 0.082 4.633 4.550 0.002 0.000 0.291 546 Y C 1.807 177.680 175.900 -0.046 0.000 1.143 546 Y CA 1.452 59.522 58.100 -0.050 0.000 1.289 546 Y CB -0.588 37.838 38.460 -0.057 0.000 0.983 546 Y HN 0.549 nan 8.280 nan 0.000 0.556 547 Q N 0.000 119.844 119.800 0.073 0.000 2.315 547 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 547 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 547 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 547 Q HN 0.000 nan 8.270 nan 0.000 0.481