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 1bhe_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDSRTVSEPK TPSScTTLKA DSSTATSTIQ KALNNcDQGK AVRLSAGSTS DATA SEQUENCE VFLSGPLSLP SGVSLLIDKG VTLRAVNNAK SFENAPSScG VVDKNGKGcD DATA SEQUENCE AFITAVSTTN SGIYGPGTID GQGGVKLQDK KVSWWELAAD AKVKKLKQNT DATA SEQUENCE PRLIQINKSK NFTLYNVSLI NSPNFHVVFS DGDGFTAWKT TIKTPSTARN DATA SEQUENCE TDGIDPMSSK NITIAYSNIA TGDDNVAIKA YKGRAETRNI SILHNDFGTG DATA SEQUENCE HGMSIGSETM GVYNVTVDDL KMNGTTNGLR IKSDKSAAGV VNGVRYSNVV DATA SEQUENCE MKNVAKPIVI DTVYEKKEGS NVPDWSDITF KDVTSETKGV VVLNGENAKK DATA SEQUENCE PIEVTMKNVK LTSDSTWQIK NVNVKK 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.591 174.600 -0.015 0.000 1.055 1 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 1 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 2 D N 1.466 121.863 120.400 -0.005 0.000 2.525 2 D HA 0.149 4.789 4.640 0.000 0.000 0.235 2 D C 1.564 177.876 176.300 0.020 0.000 1.137 2 D CA 0.902 54.913 54.000 0.019 0.000 0.868 2 D CB 1.346 42.161 40.800 0.025 0.000 1.180 2 D HN 0.714 nan 8.370 nan 0.000 0.465 3 S N 3.498 119.215 115.700 0.028 0.000 2.527 3 S HA 0.038 4.508 4.470 0.000 0.000 0.222 3 S C 0.925 175.541 174.600 0.027 0.000 0.985 3 S CA -0.043 58.170 58.200 0.023 0.000 0.921 3 S CB 0.273 63.486 63.200 0.023 0.000 0.772 3 S HN 0.401 nan 8.310 nan 0.000 0.529 4 R N 2.049 122.569 120.500 0.034 0.000 2.577 4 R HA 0.391 4.731 4.340 0.000 0.000 0.269 4 R C -0.143 176.178 176.300 0.035 0.000 1.084 4 R CA 0.055 56.176 56.100 0.034 0.000 1.163 4 R CB 0.347 30.670 30.300 0.039 0.000 1.100 4 R HN 0.357 nan 8.270 nan 0.000 0.547 5 T N -1.256 113.317 114.554 0.031 0.000 2.749 5 T HA 0.368 4.718 4.350 0.000 0.000 0.295 5 T C -0.038 174.688 174.700 0.044 0.000 0.936 5 T CA -0.781 61.341 62.100 0.037 0.000 1.060 5 T CB 0.742 69.626 68.868 0.026 0.000 0.904 5 T HN 0.139 nan 8.240 nan 0.000 0.500 6 V N 4.032 123.994 119.914 0.080 0.000 2.444 6 V HA 0.647 4.768 4.120 0.000 0.000 0.294 6 V C 0.233 176.426 176.094 0.165 0.000 1.022 6 V CA -0.768 61.598 62.300 0.111 0.000 0.850 6 V CB 1.394 33.316 31.823 0.165 0.000 0.992 6 V HN 1.207 nan 8.190 nan 0.000 0.426 7 S N 2.360 118.073 115.700 0.023 0.000 2.677 7 S HA 0.652 5.122 4.470 0.000 0.000 0.304 7 S C -0.425 173.851 174.600 -0.539 0.000 1.108 7 S CA -0.872 57.277 58.200 -0.085 0.000 0.944 7 S CB 1.770 64.919 63.200 -0.085 0.000 1.127 7 S HN 0.742 nan 8.310 nan 0.000 0.511 8 E N 1.500 121.130 120.200 -0.951 0.000 2.529 8 E HA 0.156 4.506 4.350 0.000 0.000 0.259 8 E C -2.199 173.808 176.600 -0.988 0.000 0.966 8 E CA -1.182 54.266 56.400 -1.587 0.000 0.937 8 E CB -0.024 29.020 29.700 -1.094 0.000 0.923 8 E HN 0.337 nan 8.360 nan 0.000 0.468 9 P HA -0.005 nan 4.420 nan 0.000 0.268 9 P C -1.151 175.640 177.300 -0.849 0.000 1.208 9 P CA 0.382 62.974 63.100 -0.848 0.000 0.777 9 P CB 0.509 31.653 31.700 -0.927 0.000 0.875 10 K N 1.044 121.158 120.400 -0.477 0.000 2.292 10 K HA 0.371 4.692 4.320 0.000 0.000 0.257 10 K C -0.410 176.007 176.600 -0.305 0.000 0.940 10 K CA -0.581 55.502 56.287 -0.340 0.000 0.811 10 K CB 1.413 33.767 32.500 -0.243 0.000 1.120 10 K HN 0.347 nan 8.250 nan 0.000 0.428 11 T N 4.176 118.581 114.554 -0.248 0.000 2.884 11 T HA 0.177 4.527 4.350 0.000 0.000 0.298 11 T C -2.059 172.372 174.700 -0.448 0.000 0.998 11 T CA -1.172 60.645 62.100 -0.473 0.000 1.124 11 T CB 0.349 69.095 68.868 -0.203 0.000 0.931 11 T HN 0.318 nan 8.240 nan 0.000 0.531 12 P HA 0.203 nan 4.420 nan 0.000 0.272 12 P C -0.101 177.055 177.300 -0.240 0.000 1.230 12 P CA -0.595 62.290 63.100 -0.359 0.000 0.788 12 P CB 0.350 31.838 31.700 -0.354 0.000 0.949 13 S N 0.404 116.009 115.700 -0.158 0.000 2.592 13 S HA 0.338 4.808 4.470 0.000 0.000 0.271 13 S C 0.214 174.757 174.600 -0.095 0.000 1.326 13 S CA -0.619 57.516 58.200 -0.109 0.000 1.024 13 S CB 0.014 63.165 63.200 -0.081 0.000 0.921 13 S HN 0.509 nan 8.310 nan 0.000 0.527 14 S N 0.567 116.225 115.700 -0.070 0.000 2.565 14 S HA 0.251 4.722 4.470 0.000 0.000 0.274 14 S C 1.345 175.919 174.600 -0.043 0.000 1.309 14 S CA -0.438 57.729 58.200 -0.055 0.000 1.043 14 S CB 0.291 63.468 63.200 -0.038 0.000 0.939 14 S HN 1.155 nan 8.310 nan 0.000 0.504 15 c N 1.095 119.672 118.600 -0.038 0.000 2.518 15 c HA 0.376 4.946 4.570 0.000 0.000 0.283 15 c C 0.895 174.973 174.090 -0.020 0.000 1.351 15 c CA -0.037 56.276 56.329 -0.028 0.000 1.745 15 c CB -1.385 41.109 42.510 -0.026 0.000 2.107 15 c HN 0.838 nan 8.230 nan 0.000 0.502 16 T N 0.600 115.142 114.554 -0.019 0.000 2.923 16 T HA 0.512 4.862 4.350 0.000 0.000 0.311 16 T C -1.078 173.617 174.700 -0.009 0.000 1.183 16 T CA 0.030 62.124 62.100 -0.011 0.000 1.020 16 T CB 1.994 70.856 68.868 -0.010 0.000 1.165 16 T HN 0.279 nan 8.240 nan 0.000 0.482 17 T N 2.992 117.551 114.554 0.007 0.000 2.812 17 T HA 0.645 4.995 4.350 0.000 0.000 0.282 17 T C -0.592 174.139 174.700 0.051 0.000 0.990 17 T CA -0.572 61.541 62.100 0.022 0.000 0.960 17 T CB 0.500 69.384 68.868 0.027 0.000 0.948 17 T HN 0.311 nan 8.240 nan 0.000 0.438 18 L N 2.965 124.235 121.223 0.078 0.000 2.334 18 L HA 0.612 4.952 4.340 0.000 0.000 0.276 18 L C 0.145 177.216 176.870 0.335 0.000 1.014 18 L CA -1.017 53.925 54.840 0.171 0.000 0.815 18 L CB 1.640 43.786 42.059 0.146 0.000 1.268 18 L HN 0.334 nan 8.230 nan 0.000 0.428 19 K N 1.911 122.479 120.400 0.280 0.000 2.323 19 K HA 0.645 4.965 4.320 0.000 0.000 0.259 19 K C -0.572 176.015 176.600 -0.022 0.000 0.947 19 K CA -0.634 55.758 56.287 0.174 0.000 0.819 19 K CB 2.248 34.792 32.500 0.073 0.000 1.109 19 K HN 0.689 nan 8.250 nan 0.000 0.429 20 A N 2.960 125.536 122.820 -0.407 0.000 2.425 20 A HA 0.211 4.531 4.320 0.000 0.000 0.249 20 A C -0.190 177.177 177.584 -0.362 0.000 1.084 20 A CA 0.031 51.539 52.037 -0.882 0.000 0.781 20 A CB 0.093 18.375 19.000 -1.198 0.000 1.019 20 A HN 0.855 nan 8.150 nan 0.000 0.490 21 D N -0.152 120.081 120.400 -0.279 0.000 2.961 21 D HA 0.409 5.049 4.640 0.000 0.000 0.257 21 D C 0.301 176.532 176.300 -0.116 0.000 1.211 21 D CA 0.157 54.072 54.000 -0.140 0.000 1.066 21 D CB 0.143 40.898 40.800 -0.075 0.000 1.291 21 D HN 0.142 nan 8.370 nan 0.000 0.629 22 S N -1.183 114.479 115.700 -0.064 0.000 2.556 22 S HA 0.231 4.701 4.470 0.000 0.000 0.216 22 S C 0.611 175.197 174.600 -0.023 0.000 0.970 22 S CA -0.170 58.004 58.200 -0.043 0.000 0.912 22 S CB -0.457 62.725 63.200 -0.030 0.000 0.790 22 S HN 0.572 nan 8.310 nan 0.000 0.504 23 S N 1.104 116.794 115.700 -0.017 0.000 2.669 23 S HA 0.382 4.853 4.470 0.000 0.000 0.270 23 S C 0.126 174.742 174.600 0.026 0.000 1.225 23 S CA -0.509 57.695 58.200 0.006 0.000 0.991 23 S CB 0.464 63.671 63.200 0.012 0.000 0.987 23 S HN 0.075 nan 8.310 nan 0.000 0.552 24 T N 1.718 116.294 114.554 0.037 0.000 2.853 24 T HA 0.437 4.788 4.350 0.000 0.000 0.298 24 T C 1.147 175.897 174.700 0.085 0.000 0.978 24 T CA 0.172 62.307 62.100 0.058 0.000 1.152 24 T CB 0.800 69.694 68.868 0.042 0.000 0.914 24 T HN 0.866 nan 8.240 nan 0.000 0.539 25 A N 3.293 126.194 122.820 0.134 0.000 2.308 25 A HA 0.152 4.472 4.320 0.000 0.000 0.217 25 A C 2.193 179.858 177.584 0.135 0.000 1.216 25 A CA 0.144 52.289 52.037 0.180 0.000 0.864 25 A CB -0.481 18.730 19.000 0.352 0.000 0.902 25 A HN 0.798 nan 8.150 nan 0.000 0.499 26 T N 1.426 116.043 114.554 0.104 0.000 2.570 26 T HA -0.255 4.095 4.350 0.000 0.000 0.266 26 T C 2.307 177.032 174.700 0.042 0.000 1.071 26 T CA 2.447 64.589 62.100 0.070 0.000 1.172 26 T CB -0.639 68.252 68.868 0.039 0.000 0.864 26 T HN 0.777 nan 8.240 nan 0.000 0.421 27 S N 1.681 117.403 115.700 0.035 0.000 2.402 27 S HA -0.139 4.331 4.470 0.000 0.000 0.229 27 S C 2.320 176.937 174.600 0.029 0.000 1.021 27 S CA 1.524 59.739 58.200 0.024 0.000 0.974 27 S CB -1.199 62.013 63.200 0.019 0.000 0.800 27 S HN 0.779 nan 8.310 nan 0.000 0.484 28 T N 1.335 115.917 114.554 0.048 0.000 2.746 28 T HA 0.054 4.404 4.350 0.000 0.000 0.267 28 T C 1.831 176.551 174.700 0.034 0.000 1.039 28 T CA 1.174 63.306 62.100 0.053 0.000 1.142 28 T CB -0.848 68.074 68.868 0.090 0.000 0.866 28 T HN 0.440 nan 8.240 nan 0.000 0.444 29 I N 1.086 121.671 120.570 0.025 0.000 2.252 29 I HA -0.113 4.058 4.170 0.000 0.000 0.245 29 I C 3.044 179.146 176.117 -0.026 0.000 1.102 29 I CA 1.370 62.652 61.300 -0.030 0.000 1.385 29 I CB -0.487 37.474 38.000 -0.065 0.000 1.064 29 I HN 0.253 nan 8.210 nan 0.000 0.414 30 Q N 1.590 121.384 119.800 -0.011 0.000 2.096 30 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 30 Q C 2.113 178.109 176.000 -0.006 0.000 0.982 30 Q CA 1.875 57.672 55.803 -0.010 0.000 0.850 30 Q CB -0.242 28.493 28.738 -0.004 0.000 0.901 30 Q HN 0.309 nan 8.270 nan 0.000 0.422 31 K N -0.905 119.496 120.400 0.001 0.000 2.063 31 K HA -0.159 4.161 4.320 0.000 0.000 0.208 31 K C 1.870 178.469 176.600 -0.001 0.000 1.048 31 K CA 1.362 57.650 56.287 0.003 0.000 0.928 31 K CB -0.333 32.172 32.500 0.009 0.000 0.713 31 K HN 0.253 nan 8.250 nan 0.000 0.442 32 A N 1.169 123.986 122.820 -0.005 0.000 1.902 32 A HA -0.115 4.206 4.320 0.000 0.000 0.217 32 A C 2.115 179.690 177.584 -0.016 0.000 1.181 32 A CA 1.290 53.320 52.037 -0.011 0.000 0.623 32 A CB -0.580 18.408 19.000 -0.020 0.000 0.818 32 A HN 0.332 nan 8.150 nan 0.000 0.443 33 L N -0.210 121.001 121.223 -0.019 0.000 2.083 33 L HA -0.167 4.173 4.340 0.000 0.000 0.209 33 L C 1.663 178.530 176.870 -0.005 0.000 1.083 33 L CA 1.020 55.851 54.840 -0.015 0.000 0.752 33 L CB -0.531 41.519 42.059 -0.016 0.000 0.899 33 L HN 0.334 nan 8.230 nan 0.000 0.433 34 N N -0.090 118.608 118.700 -0.003 0.000 2.571 34 N HA -0.118 4.622 4.740 0.000 0.000 0.189 34 N C 0.702 176.212 175.510 0.000 0.000 1.154 34 N CA 0.668 53.718 53.050 0.000 0.000 0.907 34 N CB -0.239 38.249 38.487 0.001 0.000 0.977 34 N HN 0.227 nan 8.380 nan 0.000 0.449 35 N N -0.239 118.460 118.700 -0.002 0.000 2.451 35 N HA 0.063 4.803 4.740 0.000 0.000 0.271 35 N C -1.635 173.872 175.510 -0.005 0.000 1.410 35 N CA -0.322 52.726 53.050 -0.003 0.000 0.884 35 N CB -0.158 38.328 38.487 -0.002 0.000 1.332 35 N HN -0.041 nan 8.380 nan 0.000 0.498 36 c N 0.703 119.299 118.600 -0.007 0.000 2.295 36 c HA 0.448 5.018 4.570 0.000 0.000 0.331 36 c C -0.148 173.936 174.090 -0.011 0.000 1.280 36 c CA -0.755 55.567 56.329 -0.011 0.000 1.746 36 c CB -0.534 41.968 42.510 -0.013 0.000 2.328 36 c HN 0.390 nan 8.230 nan 0.000 0.521 37 D N 3.223 123.614 120.400 -0.014 0.000 2.472 37 D HA 0.032 4.672 4.640 0.000 0.000 0.237 37 D C 0.281 176.571 176.300 -0.017 0.000 1.141 37 D CA 0.735 54.726 54.000 -0.015 0.000 0.875 37 D CB 0.585 41.373 40.800 -0.019 0.000 1.192 37 D HN 0.741 nan 8.370 nan 0.000 0.450 38 Q N 0.491 120.283 119.800 -0.013 0.000 2.283 38 Q HA 0.160 4.500 4.340 0.000 0.000 0.301 38 Q C 0.911 176.897 176.000 -0.024 0.000 1.063 38 Q CA 0.791 56.586 55.803 -0.012 0.000 0.952 38 Q CB 0.132 28.866 28.738 -0.008 0.000 1.166 38 Q HN 0.724 nan 8.270 nan 0.000 0.381 39 G N 3.021 111.804 108.800 -0.028 0.000 2.179 39 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 39 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 39 G C -0.202 174.656 174.900 -0.069 0.000 0.977 39 G CA 0.463 45.535 45.100 -0.047 0.000 0.641 39 G HN 0.575 nan 8.290 nan 0.000 0.533 40 K N -0.242 120.123 120.400 -0.058 0.000 2.316 40 K HA 0.866 5.186 4.320 0.000 0.000 0.234 40 K C -0.090 176.471 176.600 -0.065 0.000 1.054 40 K CA -0.224 56.020 56.287 -0.072 0.000 0.879 40 K CB 2.047 34.514 32.500 -0.054 0.000 1.252 40 K HN 0.635 nan 8.250 nan 0.000 0.471 41 A N 0.583 123.359 122.820 -0.072 0.000 2.454 41 A HA 0.509 4.830 4.320 0.000 0.000 0.302 41 A C -1.028 176.530 177.584 -0.043 0.000 1.079 41 A CA -0.686 51.320 52.037 -0.051 0.000 0.731 41 A CB 1.407 20.365 19.000 -0.070 0.000 1.299 41 A HN 0.335 nan 8.150 nan 0.000 0.413 42 V N 2.148 122.040 119.914 -0.037 0.000 2.455 42 V HA 0.285 4.405 4.120 0.000 0.000 0.273 42 V C 0.720 176.776 176.094 -0.063 0.000 1.045 42 V CA 0.003 62.272 62.300 -0.052 0.000 0.976 42 V CB 0.796 32.580 31.823 -0.065 0.000 0.993 42 V HN 0.839 nan 8.190 nan 0.000 0.475 43 R N 4.705 125.172 120.500 -0.056 0.000 2.265 43 R HA 0.481 4.821 4.340 0.000 0.000 0.319 43 R C -1.398 174.862 176.300 -0.068 0.000 1.006 43 R CA -0.817 55.256 56.100 -0.044 0.000 0.880 43 R CB 0.867 31.157 30.300 -0.016 0.000 1.077 43 R HN 0.482 nan 8.270 nan 0.000 0.454 44 L N 3.462 124.630 121.223 -0.092 0.000 2.264 44 L HA 0.370 4.710 4.340 0.000 0.000 0.287 44 L C -0.534 176.443 176.870 0.178 0.000 1.039 44 L CA 0.304 55.057 54.840 -0.145 0.000 0.829 44 L CB 1.200 42.998 42.059 -0.434 0.000 1.211 44 L HN 0.638 nan 8.230 nan 0.000 0.427 45 S N 1.211 117.092 115.700 0.303 0.000 2.689 45 S HA 0.860 5.330 4.470 0.000 0.000 0.306 45 S C -0.073 174.672 174.600 0.243 0.000 1.104 45 S CA -0.635 57.706 58.200 0.234 0.000 0.973 45 S CB 1.810 65.091 63.200 0.136 0.000 1.121 45 S HN 0.645 nan 8.310 nan 0.000 0.523 46 A N 0.282 123.173 122.820 0.117 0.000 2.371 46 A HA 0.707 5.027 4.320 0.000 0.000 0.257 46 A C 0.770 178.357 177.584 0.004 0.000 1.089 46 A CA 0.216 52.273 52.037 0.033 0.000 0.794 46 A CB -0.158 18.858 19.000 0.026 0.000 1.029 46 A HN 0.930 nan 8.150 nan 0.000 0.488 47 G N -0.587 108.181 108.800 -0.054 0.000 3.259 47 G HA2 0.351 4.311 3.960 0.000 0.000 0.193 47 G HA3 0.351 4.311 3.960 0.000 0.000 0.193 47 G C 1.239 176.112 174.900 -0.046 0.000 1.457 47 G CA 0.696 45.769 45.100 -0.044 0.000 0.771 47 G HN 1.220 nan 8.290 nan 0.000 0.765 48 S N -0.439 115.227 115.700 -0.057 0.000 2.453 48 S HA 0.130 4.600 4.470 0.000 0.000 0.231 48 S C 1.246 175.812 174.600 -0.057 0.000 1.005 48 S CA 1.547 59.719 58.200 -0.047 0.000 0.949 48 S CB -0.567 62.609 63.200 -0.041 0.000 0.774 48 S HN 1.063 nan 8.310 nan 0.000 0.510 49 T N -0.953 113.545 114.554 -0.093 0.000 2.773 49 T HA 0.647 4.997 4.350 0.000 0.000 0.278 49 T C 0.281 174.911 174.700 -0.117 0.000 1.011 49 T CA -0.097 61.946 62.100 -0.094 0.000 1.014 49 T CB 1.627 70.431 68.868 -0.106 0.000 1.293 49 T HN 0.253 nan 8.240 nan 0.000 0.554 50 S N -0.984 114.665 115.700 -0.086 0.000 2.749 50 S HA 0.445 4.915 4.470 0.000 0.000 0.246 50 S C -0.301 174.278 174.600 -0.036 0.000 1.023 50 S CA -0.486 57.683 58.200 -0.052 0.000 1.012 50 S CB -0.142 63.062 63.200 0.007 0.000 0.942 50 S HN 0.639 nan 8.310 nan 0.000 0.531 51 V N 2.336 122.185 119.914 -0.108 0.000 2.444 51 V HA 0.529 4.649 4.120 0.000 0.000 0.294 51 V C -1.226 174.801 176.094 -0.112 0.000 1.022 51 V CA -0.701 61.586 62.300 -0.023 0.000 0.850 51 V CB 0.990 32.820 31.823 0.013 0.000 0.992 51 V HN 0.452 nan 8.190 nan 0.000 0.426 52 F N 5.132 125.133 119.950 0.085 0.000 2.371 52 F HA 0.495 5.022 4.527 0.000 0.000 0.363 52 F C -0.035 175.842 175.800 0.129 0.000 1.122 52 F CA -0.445 57.612 58.000 0.095 0.000 1.129 52 F CB 1.347 40.404 39.000 0.095 0.000 1.173 52 F HN 0.282 nan 8.300 nan 0.000 0.489 53 L N 3.962 125.323 121.223 0.231 0.000 2.260 53 L HA 0.558 4.898 4.340 0.000 0.000 0.289 53 L C -0.117 176.883 176.870 0.217 0.000 1.057 53 L CA 0.244 55.198 54.840 0.190 0.000 0.811 53 L CB 0.777 42.896 42.059 0.101 0.000 1.184 53 L HN 0.564 nan 8.230 nan 0.000 0.429 54 S N 2.499 118.364 115.700 0.274 0.000 2.607 54 S HA 0.899 5.369 4.470 0.000 0.000 0.273 54 S C -0.200 174.565 174.600 0.276 0.000 1.148 54 S CA -0.076 58.296 58.200 0.286 0.000 0.833 54 S CB 1.269 64.692 63.200 0.372 0.000 1.130 54 S HN 0.846 nan 8.310 nan 0.000 0.470 55 G N 1.158 110.023 108.800 0.108 0.000 2.606 55 G HA2 0.640 4.600 3.960 0.000 0.000 0.262 55 G HA3 0.640 4.600 3.960 0.000 0.000 0.262 55 G C -2.949 171.961 174.900 0.017 0.000 1.394 55 G CA -1.757 43.217 45.100 -0.209 0.000 1.044 55 G HN 0.558 nan 8.290 nan 0.000 0.553 56 P HA 0.155 nan 4.420 nan 0.000 0.261 56 P C -0.620 176.700 177.300 0.034 0.000 1.173 56 P CA 0.617 63.741 63.100 0.040 0.000 0.760 56 P CB 0.403 32.072 31.700 -0.051 0.000 0.783 57 L N 1.875 123.112 121.223 0.024 0.000 2.354 57 L HA 0.565 4.905 4.340 0.000 0.000 0.269 57 L C 0.349 177.208 176.870 -0.018 0.000 1.005 57 L CA -0.675 54.146 54.840 -0.031 0.000 0.819 57 L CB 2.195 44.186 42.059 -0.112 0.000 1.311 57 L HN 0.224 nan 8.230 nan 0.000 0.423 58 S N 2.016 117.710 115.700 -0.010 0.000 2.449 58 S HA 0.569 5.039 4.470 0.000 0.000 0.310 58 S C -1.005 173.604 174.600 0.015 0.000 1.096 58 S CA -0.544 57.659 58.200 0.006 0.000 1.095 58 S CB 1.112 64.317 63.200 0.008 0.000 1.007 58 S HN 0.414 nan 8.310 nan 0.000 0.474 59 L N 7.718 128.965 121.223 0.041 0.000 2.255 59 L HA 0.597 4.937 4.340 0.000 0.000 0.289 59 L C -2.422 174.495 176.870 0.077 0.000 1.046 59 L CA -1.830 53.051 54.840 0.068 0.000 0.816 59 L CB 0.756 42.894 42.059 0.133 0.000 1.197 59 L HN 0.446 nan 8.230 nan 0.000 0.427 60 P HA 0.122 nan 4.420 nan 0.000 0.272 60 P C -0.741 176.598 177.300 0.066 0.000 1.230 60 P CA -0.339 62.791 63.100 0.049 0.000 0.788 60 P CB 0.638 32.356 31.700 0.030 0.000 0.949 61 S N 0.896 116.633 115.700 0.061 0.000 2.537 61 S HA 0.341 4.811 4.470 0.000 0.000 0.286 61 S C 1.476 176.106 174.600 0.050 0.000 1.299 61 S CA 0.987 59.228 58.200 0.069 0.000 1.067 61 S CB -1.333 61.901 63.200 0.057 0.000 0.864 61 S HN 0.873 nan 8.310 nan 0.000 0.494 62 G N 2.821 111.651 108.800 0.050 0.000 2.184 62 G HA2 -0.221 3.739 3.960 0.000 0.000 0.264 62 G HA3 -0.221 3.739 3.960 0.000 0.000 0.264 62 G C 0.081 174.989 174.900 0.013 0.000 0.975 62 G CA 0.275 45.390 45.100 0.025 0.000 0.642 62 G HN 0.981 nan 8.290 nan 0.000 0.536 63 V N 0.616 120.544 119.914 0.023 0.000 2.630 63 V HA 0.814 4.934 4.120 0.000 0.000 0.305 63 V C 0.423 176.532 176.094 0.024 0.000 1.046 63 V CA -0.028 62.282 62.300 0.016 0.000 0.934 63 V CB 1.865 33.699 31.823 0.018 0.000 1.003 63 V HN 0.358 nan 8.190 nan 0.000 0.451 64 S N 2.794 118.508 115.700 0.024 0.000 2.709 64 S HA 0.741 5.211 4.470 0.000 0.000 0.302 64 S C -1.019 173.616 174.600 0.059 0.000 1.127 64 S CA -0.648 57.591 58.200 0.065 0.000 0.905 64 S CB 1.868 65.156 63.200 0.147 0.000 1.151 64 S HN 0.522 nan 8.310 nan 0.000 0.510 65 L N 2.071 123.353 121.223 0.100 0.000 2.346 65 L HA 0.636 4.976 4.340 0.000 0.000 0.276 65 L C -1.638 175.308 176.870 0.126 0.000 1.006 65 L CA -0.854 54.020 54.840 0.056 0.000 0.817 65 L CB 1.675 43.743 42.059 0.015 0.000 1.272 65 L HN 0.467 nan 8.230 nan 0.000 0.421 66 L N 5.801 127.059 121.223 0.059 0.000 2.376 66 L HA 0.592 4.932 4.340 0.000 0.000 0.275 66 L C -1.078 175.813 176.870 0.035 0.000 0.987 66 L CA -0.022 54.867 54.840 0.081 0.000 0.828 66 L CB 1.526 43.598 42.059 0.022 0.000 1.249 66 L HN 0.360 nan 8.230 nan 0.000 0.409 67 I N 4.259 124.867 120.570 0.063 0.000 2.355 67 I HA 0.344 4.514 4.170 0.000 0.000 0.288 67 I C -0.377 175.784 176.117 0.074 0.000 0.999 67 I CA -0.815 60.519 61.300 0.056 0.000 1.163 67 I CB 1.333 39.374 38.000 0.068 0.000 1.316 67 I HN 0.503 nan 8.210 nan 0.000 0.454 68 D N 6.312 126.761 120.400 0.082 0.000 2.378 68 D HA 0.084 4.724 4.640 0.000 0.000 0.238 68 D C 0.201 176.545 176.300 0.073 0.000 1.180 68 D CA -0.057 53.987 54.000 0.075 0.000 0.895 68 D CB 0.760 41.610 40.800 0.082 0.000 1.192 68 D HN 0.329 nan 8.370 nan 0.000 0.438 69 K N 0.590 121.023 120.400 0.056 0.000 2.524 69 K HA 0.216 4.536 4.320 0.000 0.000 0.279 69 K C 1.175 177.809 176.600 0.057 0.000 0.993 69 K CA 0.610 56.926 56.287 0.049 0.000 1.030 69 K CB 0.095 32.617 32.500 0.036 0.000 0.891 69 K HN 0.711 nan 8.250 nan 0.000 0.488 70 G N 0.876 109.711 108.800 0.058 0.000 2.184 70 G HA2 -0.266 3.695 3.960 0.000 0.000 0.264 70 G HA3 -0.266 3.695 3.960 0.000 0.000 0.264 70 G C 0.129 175.074 174.900 0.075 0.000 0.975 70 G CA 0.229 45.364 45.100 0.058 0.000 0.642 70 G HN 0.419 nan 8.290 nan 0.000 0.536 71 V N 0.827 120.801 119.914 0.100 0.000 2.612 71 V HA 0.750 4.870 4.120 0.000 0.000 0.301 71 V C 0.406 176.595 176.094 0.158 0.000 1.046 71 V CA 0.070 62.456 62.300 0.143 0.000 0.946 71 V CB 1.915 33.860 31.823 0.203 0.000 1.003 71 V HN 0.271 nan 8.190 nan 0.000 0.459 72 T N 4.889 119.555 114.554 0.187 0.000 2.848 72 T HA 0.495 4.846 4.350 0.000 0.000 0.285 72 T C -0.838 174.026 174.700 0.274 0.000 0.995 72 T CA -0.311 61.904 62.100 0.192 0.000 0.970 72 T CB 1.423 70.378 68.868 0.146 0.000 0.976 72 T HN 0.435 nan 8.240 nan 0.000 0.441 73 L N 4.012 125.397 121.223 0.271 0.000 2.259 73 L HA 0.582 4.922 4.340 0.000 0.000 0.288 73 L C 0.046 177.165 176.870 0.416 0.000 1.051 73 L CA -0.294 54.748 54.840 0.336 0.000 0.824 73 L CB 0.311 42.493 42.059 0.205 0.000 1.206 73 L HN 0.530 nan 8.230 nan 0.000 0.429 74 R N 4.403 125.127 120.500 0.373 0.000 2.445 74 R HA 0.777 5.117 4.340 0.000 0.000 0.308 74 R C -0.690 175.653 176.300 0.071 0.000 0.961 74 R CA -0.500 55.732 56.100 0.220 0.000 0.862 74 R CB 1.427 31.806 30.300 0.133 0.000 1.144 74 R HN 0.823 nan 8.270 nan 0.000 0.447 75 A N 4.334 126.933 122.820 -0.368 0.000 2.454 75 A HA 0.233 4.554 4.320 0.000 0.000 0.260 75 A C 0.389 177.909 177.584 -0.107 0.000 1.106 75 A CA -0.538 51.078 52.037 -0.701 0.000 0.780 75 A CB 0.221 18.581 19.000 -1.067 0.000 1.044 75 A HN 0.683 nan 8.150 nan 0.000 0.498 76 V N 1.950 121.917 119.914 0.088 0.000 2.763 76 V HA 0.122 4.243 4.120 0.000 0.000 0.306 76 V C 0.537 176.748 176.094 0.196 0.000 1.059 76 V CA -0.239 62.142 62.300 0.134 0.000 1.138 76 V CB 0.263 32.158 31.823 0.120 0.000 0.940 76 V HN 0.894 nan 8.190 nan 0.000 0.489 77 N N 3.111 121.849 118.700 0.063 0.000 3.245 77 N HA 0.123 4.863 4.740 0.000 0.000 0.296 77 N C -0.440 175.021 175.510 -0.082 0.000 1.254 77 N CA 0.017 53.041 53.050 -0.042 0.000 1.190 77 N CB -0.336 38.072 38.487 -0.132 0.000 1.460 77 N HN 0.879 nan 8.380 nan 0.000 0.538 78 N N 0.208 118.942 118.700 0.058 0.000 2.478 78 N HA 0.278 5.018 4.740 0.000 0.000 0.291 78 N C -0.081 175.546 175.510 0.194 0.000 1.090 78 N CA -0.326 52.750 53.050 0.043 0.000 0.911 78 N CB 2.103 40.633 38.487 0.072 0.000 1.546 78 N HN 0.217 nan 8.380 nan 0.000 0.500 79 A N 3.890 126.727 122.820 0.028 0.000 1.897 79 A HA -0.100 4.220 4.320 0.000 0.000 0.215 79 A C 1.935 179.677 177.584 0.263 0.000 1.181 79 A CA 1.227 53.390 52.037 0.210 0.000 0.620 79 A CB -0.250 18.752 19.000 0.004 0.000 0.821 79 A HN 0.766 nan 8.150 nan 0.000 0.443 80 K N -0.025 120.455 120.400 0.132 0.000 2.147 80 K HA -0.097 4.224 4.320 0.000 0.000 0.205 80 K C 1.946 178.601 176.600 0.091 0.000 1.049 80 K CA 1.430 57.775 56.287 0.096 0.000 0.936 80 K CB -0.166 32.360 32.500 0.043 0.000 0.722 80 K HN 0.392 nan 8.250 nan 0.000 0.446 81 S N -0.053 115.703 115.700 0.095 0.000 2.442 81 S HA -0.066 4.404 4.470 0.000 0.000 0.236 81 S C 0.942 175.418 174.600 -0.207 0.000 1.007 81 S CA 0.952 59.117 58.200 -0.058 0.000 0.965 81 S CB -0.113 63.023 63.200 -0.107 0.000 0.773 81 S HN 0.298 nan 8.310 nan 0.000 0.504 82 F N 1.434 121.444 119.950 0.100 0.000 2.678 82 F HA 0.238 4.765 4.527 0.000 0.000 0.305 82 F C 0.935 176.765 175.800 0.050 0.000 1.090 82 F CA -0.607 57.436 58.000 0.072 0.000 1.272 82 F CB 0.075 39.110 39.000 0.058 0.000 1.060 82 F HN 0.156 nan 8.300 nan 0.000 0.576 83 E N 0.815 121.122 120.200 0.179 0.000 2.390 83 E HA 0.026 4.376 4.350 0.000 0.000 0.261 83 E C 0.097 176.738 176.600 0.068 0.000 1.076 83 E CA -0.052 56.419 56.400 0.118 0.000 0.905 83 E CB 0.483 30.238 29.700 0.092 0.000 0.984 83 E HN 0.300 nan 8.360 nan 0.000 0.427 84 N N 1.241 119.971 118.700 0.051 0.000 2.184 84 N HA 0.271 5.011 4.740 0.000 0.000 0.206 84 N C -0.869 174.653 175.510 0.020 0.000 1.151 84 N CA 0.003 53.071 53.050 0.029 0.000 0.878 84 N CB 1.431 39.930 38.487 0.020 0.000 1.014 84 N HN 0.581 nan 8.380 nan 0.000 0.512 85 A N -0.160 122.675 122.820 0.026 0.000 2.605 85 A HA 0.601 4.921 4.320 0.000 0.000 0.294 85 A C -3.100 174.498 177.584 0.024 0.000 1.062 85 A CA -1.313 50.735 52.037 0.019 0.000 0.682 85 A CB 0.579 19.588 19.000 0.015 0.000 1.278 85 A HN -0.053 nan 8.150 nan 0.000 0.410 86 P HA 0.152 nan 4.420 nan 0.000 0.255 86 P C 0.300 177.613 177.300 0.022 0.000 1.173 86 P CA 1.572 64.683 63.100 0.018 0.000 0.780 86 P CB 0.305 32.013 31.700 0.012 0.000 0.758 87 S N 1.129 116.846 115.700 0.029 0.000 3.561 87 S HA -0.184 4.286 4.470 0.000 0.000 0.318 87 S C 1.322 175.945 174.600 0.039 0.000 1.181 87 S CA 1.250 59.469 58.200 0.032 0.000 0.916 87 S CB -2.051 61.161 63.200 0.021 0.000 0.966 87 S HN 0.727 nan 8.310 nan 0.000 0.550 88 S N -2.008 113.719 115.700 0.045 0.000 2.496 88 S HA 0.216 4.687 4.470 0.000 0.000 0.224 88 S C 0.797 175.437 174.600 0.065 0.000 0.996 88 S CA 0.343 58.570 58.200 0.045 0.000 0.927 88 S CB 0.181 63.403 63.200 0.035 0.000 0.774 88 S HN 0.749 nan 8.310 nan 0.000 0.524 89 c N 1.381 120.040 118.600 0.099 0.000 2.435 89 c HA 0.744 5.314 4.570 0.000 0.000 0.333 89 c C 1.491 175.699 174.090 0.197 0.000 1.202 89 c CA 0.625 57.050 56.329 0.159 0.000 1.830 89 c CB 0.279 42.921 42.510 0.220 0.000 2.326 89 c HN 1.082 nan 8.230 nan 0.000 0.507 90 G N 3.401 112.380 108.800 0.298 0.000 2.176 90 G HA2 -0.072 3.888 3.960 0.000 0.000 0.252 90 G HA3 -0.072 3.888 3.960 0.000 0.000 0.252 90 G C -0.299 174.665 174.900 0.108 0.000 1.024 90 G CA 0.675 45.928 45.100 0.256 0.000 0.755 90 G HN 1.910 nan 8.290 nan 0.000 0.507 91 V N -3.984 115.990 119.914 0.100 0.000 3.141 91 V HA 0.924 5.045 4.120 0.000 0.000 0.312 91 V C 0.112 176.239 176.094 0.056 0.000 1.157 91 V CA -1.318 61.017 62.300 0.058 0.000 1.041 91 V CB 2.327 34.176 31.823 0.043 0.000 1.071 91 V HN 0.594 nan 8.190 nan 0.000 0.441 92 V N 2.899 122.837 119.914 0.041 0.000 2.417 92 V HA 0.797 4.917 4.120 0.000 0.000 0.291 92 V C -0.455 175.654 176.094 0.026 0.000 1.024 92 V CA 0.304 62.625 62.300 0.036 0.000 0.861 92 V CB 0.960 32.804 31.823 0.035 0.000 0.985 92 V HN 1.333 nan 8.190 nan 0.000 0.436 93 D N 3.281 123.694 120.400 0.023 0.000 3.435 93 D HA 0.215 4.855 4.640 0.000 0.000 0.352 93 D C 0.035 176.344 176.300 0.015 0.000 1.460 93 D CA -0.645 53.365 54.000 0.018 0.000 0.935 93 D CB 0.914 41.724 40.800 0.017 0.000 1.468 93 D HN 0.134 nan 8.370 nan 0.000 0.573 94 K N -0.744 119.663 120.400 0.012 0.000 2.404 94 K HA 0.177 4.497 4.320 0.000 0.000 0.194 94 K C 0.820 177.423 176.600 0.006 0.000 1.023 94 K CA -0.143 56.150 56.287 0.010 0.000 1.094 94 K CB 0.024 32.530 32.500 0.010 0.000 0.841 94 K HN 0.234 nan 8.250 nan 0.000 0.523 95 N N 0.244 118.947 118.700 0.004 0.000 2.284 95 N HA -0.046 4.694 4.740 0.000 0.000 0.210 95 N C 1.302 176.805 175.510 -0.012 0.000 1.029 95 N CA 2.153 55.201 53.050 -0.003 0.000 1.039 95 N CB 0.068 38.554 38.487 -0.000 0.000 1.268 95 N HN 0.152 nan 8.380 nan 0.000 0.546 96 G N -0.020 108.769 108.800 -0.018 0.000 2.232 96 G HA2 -0.229 3.731 3.960 0.000 0.000 0.226 96 G HA3 -0.229 3.731 3.960 0.000 0.000 0.226 96 G C 0.660 175.521 174.900 -0.065 0.000 0.996 96 G CA 0.580 45.656 45.100 -0.040 0.000 0.626 96 G HN 0.561 nan 8.290 nan 0.000 0.509 97 K N 0.956 121.326 120.400 -0.050 0.000 2.514 97 K HA 0.416 4.737 4.320 0.000 0.000 0.207 97 K C 2.003 178.582 176.600 -0.036 0.000 1.035 97 K CA 0.611 56.863 56.287 -0.058 0.000 1.113 97 K CB -0.326 32.141 32.500 -0.054 0.000 0.846 97 K HN 0.275 nan 8.250 nan 0.000 0.491 98 G N 0.144 108.932 108.800 -0.021 0.000 2.598 98 G HA2 -0.080 3.880 3.960 0.000 0.000 0.215 98 G HA3 -0.080 3.880 3.960 0.000 0.000 0.215 98 G C 0.261 175.174 174.900 0.022 0.000 1.131 98 G CA 0.184 45.288 45.100 0.007 0.000 0.785 98 G HN 0.335 nan 8.290 nan 0.000 0.539 99 c N 0.803 119.399 118.600 -0.006 0.000 2.455 99 c HA 0.494 5.064 4.570 0.000 0.000 0.320 99 c C -0.417 173.685 174.090 0.019 0.000 1.226 99 c CA -1.539 54.802 56.329 0.020 0.000 1.569 99 c CB 1.697 44.163 42.510 -0.073 0.000 2.200 99 c HN 0.272 nan 8.230 nan 0.000 0.491 100 D N 1.062 121.525 120.400 0.105 0.000 2.360 100 D HA 0.458 5.098 4.640 0.000 0.000 0.242 100 D C 0.355 176.744 176.300 0.148 0.000 1.184 100 D CA 0.303 54.365 54.000 0.105 0.000 0.930 100 D CB 0.983 41.852 40.800 0.115 0.000 1.161 100 D HN 0.760 nan 8.370 nan 0.000 0.447 101 A N 0.711 123.595 122.820 0.107 0.000 2.259 101 A HA 0.147 4.467 4.320 0.000 0.000 0.278 101 A C 0.759 178.540 177.584 0.328 0.000 1.107 101 A CA -0.377 51.729 52.037 0.116 0.000 0.828 101 A CB 0.149 19.179 19.000 0.049 0.000 1.111 101 A HN 0.513 nan 8.150 nan 0.000 0.498 102 F N 0.020 120.050 119.950 0.134 0.000 2.084 102 F HA 0.163 4.690 4.527 0.000 0.000 0.296 102 F C 0.550 176.437 175.800 0.145 0.000 1.111 102 F CA 0.829 58.982 58.000 0.256 0.000 1.224 102 F CB -0.163 38.937 39.000 0.166 0.000 0.991 102 F HN 0.308 nan 8.300 nan 0.000 0.471 103 I N 0.892 121.502 120.570 0.067 0.000 2.418 103 I HA 0.240 4.410 4.170 0.000 0.000 0.287 103 I C -0.806 175.318 176.117 0.012 0.000 1.008 103 I CA -0.325 60.941 61.300 -0.058 0.000 1.104 103 I CB 1.786 39.712 38.000 -0.123 0.000 1.264 103 I HN -0.219 nan 8.210 nan 0.000 0.438 104 T N 4.979 119.541 114.554 0.013 0.000 2.824 104 T HA 0.689 5.039 4.350 0.000 0.000 0.282 104 T C -0.363 174.346 174.700 0.015 0.000 0.993 104 T CA -0.626 61.476 62.100 0.004 0.000 0.967 104 T CB 1.780 70.652 68.868 0.006 0.000 0.960 104 T HN 0.618 nan 8.240 nan 0.000 0.441 105 A N 3.061 125.880 122.820 -0.001 0.000 2.323 105 A HA 0.699 5.019 4.320 0.000 0.000 0.305 105 A C -0.520 177.069 177.584 0.007 0.000 1.275 105 A CA -0.594 51.472 52.037 0.050 0.000 0.804 105 A CB 0.540 19.618 19.000 0.130 0.000 1.152 105 A HN 0.678 nan 8.150 nan 0.000 0.487 106 V N 2.103 122.028 119.914 0.017 0.000 2.398 106 V HA 0.388 4.508 4.120 0.000 0.000 0.286 106 V C 0.638 176.740 176.094 0.015 0.000 1.026 106 V CA -0.022 62.274 62.300 -0.006 0.000 0.868 106 V CB 1.099 32.915 31.823 -0.013 0.000 0.982 106 V HN 1.165 nan 8.190 nan 0.000 0.443 107 S N 2.649 118.351 115.700 0.003 0.000 3.550 107 S HA -0.150 4.320 4.470 0.000 0.000 0.372 107 S C 0.438 175.072 174.600 0.057 0.000 0.966 107 S CA 1.070 59.282 58.200 0.021 0.000 1.229 107 S CB -1.140 62.066 63.200 0.010 0.000 0.917 107 S HN 1.230 nan 8.310 nan 0.000 0.496 108 T N -1.297 113.316 114.554 0.099 0.000 2.943 108 T HA 0.722 5.073 4.350 0.000 0.000 0.284 108 T C -0.149 174.647 174.700 0.159 0.000 1.015 108 T CA -0.668 61.516 62.100 0.140 0.000 1.042 108 T CB 2.059 71.056 68.868 0.215 0.000 1.055 108 T HN 0.107 nan 8.240 nan 0.000 0.500 109 T N 2.932 117.564 114.554 0.130 0.000 2.879 109 T HA 0.471 4.822 4.350 0.000 0.000 0.290 109 T C -0.298 174.458 174.700 0.093 0.000 0.993 109 T CA -0.707 61.463 62.100 0.118 0.000 0.975 109 T CB 0.686 69.602 68.868 0.080 0.000 0.981 109 T HN 0.770 nan 8.240 nan 0.000 0.439 110 N N 1.008 119.761 118.700 0.088 0.000 2.754 110 N HA -0.139 4.601 4.740 0.000 0.000 0.248 110 N C -0.319 175.186 175.510 -0.008 0.000 1.093 110 N CA 0.710 53.778 53.050 0.029 0.000 0.699 110 N CB -1.190 37.307 38.487 0.015 0.000 1.016 110 N HN 0.521 nan 8.380 nan 0.000 0.552 111 S N -0.822 114.867 115.700 -0.018 0.000 2.690 111 S HA 0.902 5.373 4.470 0.000 0.000 0.291 111 S C 0.912 175.151 174.600 -0.602 0.000 1.138 111 S CA 0.076 58.210 58.200 -0.110 0.000 1.013 111 S CB 2.300 65.568 63.200 0.114 0.000 1.053 111 S HN 0.609 nan 8.310 nan 0.000 0.539 112 G N 0.085 108.573 108.800 -0.520 0.000 2.576 112 G HA2 0.614 4.574 3.960 0.000 0.000 0.290 112 G HA3 0.614 4.574 3.960 0.000 0.000 0.290 112 G C -1.999 172.700 174.900 -0.334 0.000 1.442 112 G CA -0.645 43.980 45.100 -0.791 0.000 0.792 112 G HN 0.603 nan 8.290 nan 0.000 0.491 113 I N 0.551 120.861 120.570 -0.433 0.000 2.478 113 I HA 0.441 4.611 4.170 0.000 0.000 0.287 113 I C -1.367 174.543 176.117 -0.344 0.000 1.042 113 I CA -0.669 60.549 61.300 -0.136 0.000 1.067 113 I CB 1.996 40.038 38.000 0.070 0.000 1.233 113 I HN 0.415 nan 8.210 nan 0.000 0.431 114 Y N 3.739 124.062 120.300 0.039 0.000 2.462 114 Y HA 0.725 5.275 4.550 0.000 0.000 0.346 114 Y C 0.679 176.597 175.900 0.030 0.000 0.976 114 Y CA -0.616 57.522 58.100 0.062 0.000 1.044 114 Y CB 2.075 40.580 38.460 0.074 0.000 1.230 114 Y HN 0.561 nan 8.280 nan 0.000 0.455 115 G N 1.107 109.981 108.800 0.123 0.000 2.940 115 G HA2 0.374 4.335 3.960 0.000 0.000 0.164 115 G HA3 0.374 4.335 3.960 0.000 0.000 0.164 115 G C -2.268 172.665 174.900 0.055 0.000 1.326 115 G CA -1.287 43.851 45.100 0.064 0.000 1.020 115 G HN 0.436 nan 8.290 nan 0.000 0.586 116 P HA 0.213 nan 4.420 nan 0.000 0.243 116 P C 0.770 178.092 177.300 0.036 0.000 1.672 116 P CA -0.065 63.038 63.100 0.006 0.000 1.000 116 P CB 0.277 31.970 31.700 -0.012 0.000 1.562 117 G N 0.201 109.035 108.800 0.058 0.000 2.583 117 G HA2 0.319 4.279 3.960 0.000 0.000 0.275 117 G HA3 0.319 4.279 3.960 0.000 0.000 0.275 117 G C -0.561 174.389 174.900 0.083 0.000 1.342 117 G CA 0.111 45.258 45.100 0.078 0.000 1.030 117 G HN 0.107 nan 8.290 nan 0.000 0.520 118 T N -0.177 114.440 114.554 0.105 0.000 2.887 118 T HA 0.520 4.871 4.350 0.000 0.000 0.288 118 T C -0.289 174.502 174.700 0.151 0.000 1.021 118 T CA -0.146 62.025 62.100 0.118 0.000 1.000 118 T CB 1.491 70.427 68.868 0.113 0.000 1.034 118 T HN 0.302 nan 8.240 nan 0.000 0.467 119 I N 2.663 123.334 120.570 0.168 0.000 2.355 119 I HA 0.343 4.513 4.170 0.000 0.000 0.288 119 I C -0.676 175.577 176.117 0.226 0.000 0.999 119 I CA -0.675 60.763 61.300 0.230 0.000 1.163 119 I CB 1.397 39.533 38.000 0.227 0.000 1.316 119 I HN 0.497 nan 8.210 nan 0.000 0.454 120 D N 4.634 125.168 120.400 0.223 0.000 2.344 120 D HA 0.333 4.973 4.640 0.000 0.000 0.239 120 D C 0.882 177.215 176.300 0.055 0.000 1.064 120 D CA -0.450 53.633 54.000 0.137 0.000 0.829 120 D CB 2.083 42.949 40.800 0.110 0.000 1.129 120 D HN 0.625 nan 8.370 nan 0.000 0.506 121 G N 2.163 110.961 108.800 -0.003 0.000 2.712 121 G HA2 -0.086 3.874 3.960 0.000 0.000 0.212 121 G HA3 -0.086 3.874 3.960 0.000 0.000 0.212 121 G C 0.359 175.154 174.900 -0.175 0.000 1.142 121 G CA -0.071 44.936 45.100 -0.155 0.000 0.789 121 G HN 0.682 nan 8.290 nan 0.000 0.535 122 Q N -0.737 118.988 119.800 -0.125 0.000 2.453 122 Q HA -0.192 4.148 4.340 0.000 0.000 0.294 122 Q C 1.639 177.474 176.000 -0.276 0.000 1.295 122 Q CA 0.099 55.809 55.803 -0.155 0.000 0.853 122 Q CB -1.732 26.953 28.738 -0.089 0.000 1.193 122 Q HN 0.519 nan 8.270 nan 0.000 0.461 123 G N 0.132 108.576 108.800 -0.593 0.000 2.440 123 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 123 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 123 G C 1.038 174.990 174.900 -1.580 0.000 1.154 123 G CA 0.823 45.165 45.100 -1.263 0.000 0.767 123 G HN 0.534 nan 8.290 nan 0.000 0.552 124 G N -0.527 107.431 108.800 -1.403 0.000 3.233 124 G HA2 0.374 4.334 3.960 0.000 0.000 0.227 124 G HA3 0.374 4.334 3.960 0.000 0.000 0.227 124 G C -0.054 174.700 174.900 -0.244 0.000 1.175 124 G CA -0.118 44.655 45.100 -0.547 0.000 0.781 124 G HN 0.262 nan 8.290 nan 0.000 0.542 125 V N 0.835 120.579 119.914 -0.283 0.000 2.439 125 V HA 0.235 4.355 4.120 0.000 0.000 0.282 125 V C 0.615 176.567 176.094 -0.238 0.000 1.039 125 V CA -1.288 60.895 62.300 -0.195 0.000 0.913 125 V CB 1.630 33.355 31.823 -0.164 0.000 0.983 125 V HN 0.295 nan 8.190 nan 0.000 0.460 126 K N 4.681 124.976 120.400 -0.174 0.000 2.511 126 K HA 0.109 4.429 4.320 0.000 0.000 0.280 126 K C -0.347 176.104 176.600 -0.248 0.000 1.008 126 K CA -0.184 55.988 56.287 -0.191 0.000 1.050 126 K CB 0.180 32.606 32.500 -0.124 0.000 0.889 126 K HN 0.548 nan 8.250 nan 0.000 0.484 127 L N 4.529 125.548 121.223 -0.340 0.000 2.452 127 L HA -0.030 4.310 4.340 0.000 0.000 0.267 127 L C 1.685 178.423 176.870 -0.220 0.000 1.188 127 L CA -0.049 54.568 54.840 -0.372 0.000 0.821 127 L CB 0.549 42.283 42.059 -0.541 0.000 1.102 127 L HN 0.775 nan 8.230 nan 0.000 0.470 128 Q N 0.246 119.945 119.800 -0.169 0.000 2.172 128 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 128 Q C 0.867 176.809 176.000 -0.097 0.000 0.964 128 Q CA 1.115 56.854 55.803 -0.107 0.000 0.855 128 Q CB 0.102 28.796 28.738 -0.072 0.000 0.918 128 Q HN 0.604 nan 8.270 nan 0.000 0.444 129 D N -0.348 119.982 120.400 -0.118 0.000 2.289 129 D HA 0.022 4.662 4.640 0.000 0.000 0.207 129 D C 0.072 176.308 176.300 -0.107 0.000 0.966 129 D CA 0.755 54.695 54.000 -0.100 0.000 0.868 129 D CB 0.530 41.265 40.800 -0.108 0.000 0.943 129 D HN -0.053 nan 8.370 nan 0.000 0.514 130 K N -0.601 119.711 120.400 -0.146 0.000 2.409 130 K HA 0.318 4.638 4.320 0.000 0.000 0.252 130 K C 0.587 177.116 176.600 -0.118 0.000 1.036 130 K CA -0.666 55.543 56.287 -0.129 0.000 0.871 130 K CB 1.156 33.558 32.500 -0.163 0.000 1.374 130 K HN -0.288 nan 8.250 nan 0.000 0.459 131 K N 0.353 120.700 120.400 -0.089 0.000 2.366 131 K HA 0.014 4.334 4.320 0.000 0.000 0.198 131 K C 0.963 177.513 176.600 -0.083 0.000 1.044 131 K CA 0.597 56.841 56.287 -0.073 0.000 0.973 131 K CB 0.154 32.625 32.500 -0.048 0.000 0.767 131 K HN 0.427 nan 8.250 nan 0.000 0.475 132 V N -2.185 117.665 119.914 -0.107 0.000 3.158 132 V HA 0.434 4.555 4.120 0.000 0.000 0.315 132 V C 0.093 176.074 176.094 -0.188 0.000 1.148 132 V CA -1.188 61.049 62.300 -0.105 0.000 1.042 132 V CB 1.607 33.394 31.823 -0.060 0.000 1.101 132 V HN 0.079 nan 8.190 nan 0.000 0.448 133 S N -0.605 115.000 115.700 -0.159 0.000 2.681 133 S HA 0.353 4.823 4.470 0.000 0.000 0.270 133 S C 0.427 174.909 174.600 -0.196 0.000 1.209 133 S CA -0.229 57.818 58.200 -0.255 0.000 0.988 133 S CB 0.622 63.721 63.200 -0.169 0.000 1.006 133 S HN 0.848 nan 8.310 nan 0.000 0.558 134 W N -0.544 120.618 121.300 -0.230 0.000 2.358 134 W HA -0.007 4.653 4.660 0.000 0.000 0.303 134 W C 1.875 178.377 176.519 -0.028 0.000 1.208 134 W CA 0.108 57.336 57.345 -0.196 0.000 1.274 134 W CB -0.324 28.928 29.460 -0.346 0.000 1.138 134 W HN 0.683 nan 8.180 nan 0.000 0.515 135 W N 0.512 121.920 121.300 0.181 0.000 2.425 135 W HA -0.069 4.591 4.660 0.000 0.000 0.277 135 W C 1.814 178.372 176.519 0.064 0.000 1.231 135 W CA 0.719 58.123 57.345 0.098 0.000 1.248 135 W CB -1.360 28.141 29.460 0.069 0.000 1.117 135 W HN 0.137 nan 8.180 nan 0.000 0.568 136 E N 0.249 120.593 120.200 0.240 0.000 2.333 136 E HA -0.144 4.207 4.350 0.000 0.000 0.198 136 E C 2.076 178.742 176.600 0.110 0.000 1.007 136 E CA 0.692 57.175 56.400 0.138 0.000 0.845 136 E CB -0.403 29.339 29.700 0.070 0.000 0.766 136 E HN 0.247 nan 8.360 nan 0.000 0.507 137 L N 0.065 121.365 121.223 0.127 0.000 2.291 137 L HA -0.095 4.245 4.340 0.000 0.000 0.214 137 L C 2.419 179.352 176.870 0.104 0.000 1.120 137 L CA 0.546 55.450 54.840 0.106 0.000 0.799 137 L CB -0.306 41.829 42.059 0.128 0.000 0.925 137 L HN 0.134 nan 8.230 nan 0.000 0.446 138 A N 0.408 123.304 122.820 0.127 0.000 1.873 138 A HA -0.150 4.171 4.320 0.000 0.000 0.215 138 A C 2.609 180.238 177.584 0.074 0.000 1.186 138 A CA 1.617 53.715 52.037 0.101 0.000 0.616 138 A CB -0.709 18.357 19.000 0.110 0.000 0.823 138 A HN 0.356 nan 8.150 nan 0.000 0.442 139 A N 0.105 122.968 122.820 0.071 0.000 1.873 139 A HA -0.305 4.016 4.320 0.000 0.000 0.218 139 A C 1.839 179.449 177.584 0.045 0.000 1.193 139 A CA 2.459 54.528 52.037 0.052 0.000 0.629 139 A CB -1.076 17.954 19.000 0.049 0.000 0.826 139 A HN 0.580 nan 8.150 nan 0.000 0.447 140 D N -0.739 119.688 120.400 0.046 0.000 2.106 140 D HA -0.097 4.543 4.640 0.000 0.000 0.191 140 D C 2.106 178.428 176.300 0.037 0.000 0.997 140 D CA 2.006 56.028 54.000 0.037 0.000 0.834 140 D CB -0.199 40.623 40.800 0.036 0.000 0.956 140 D HN 0.397 nan 8.370 nan 0.000 0.448 141 A N 0.335 123.182 122.820 0.045 0.000 1.908 141 A HA -0.230 4.091 4.320 0.000 0.000 0.218 141 A C 2.104 179.711 177.584 0.039 0.000 1.181 141 A CA 1.860 53.923 52.037 0.042 0.000 0.627 141 A CB -0.666 18.364 19.000 0.050 0.000 0.818 141 A HN 0.238 nan 8.150 nan 0.000 0.445 142 K N -0.292 120.133 120.400 0.042 0.000 2.002 142 K HA -0.097 4.224 4.320 0.000 0.000 0.209 142 K C 1.823 178.440 176.600 0.028 0.000 1.048 142 K CA 1.741 58.050 56.287 0.037 0.000 0.930 142 K CB -0.289 32.235 32.500 0.041 0.000 0.714 142 K HN 0.241 nan 8.250 nan 0.000 0.438 143 V N 1.455 121.384 119.914 0.026 0.000 2.407 143 V HA -0.190 3.931 4.120 0.000 0.000 0.248 143 V C 2.284 178.388 176.094 0.018 0.000 1.055 143 V CA 1.821 64.133 62.300 0.020 0.000 1.049 143 V CB -0.399 31.436 31.823 0.019 0.000 0.662 143 V HN 0.353 nan 8.190 nan 0.000 0.455 144 K N -0.182 120.230 120.400 0.020 0.000 2.400 144 K HA 0.009 4.329 4.320 0.000 0.000 0.194 144 K C 0.663 177.274 176.600 0.018 0.000 1.033 144 K CA 0.240 56.538 56.287 0.018 0.000 1.021 144 K CB 0.120 32.632 32.500 0.019 0.000 0.808 144 K HN 0.340 nan 8.250 nan 0.000 0.505 145 K N 0.138 120.550 120.400 0.021 0.000 3.192 145 K HA -0.175 4.145 4.320 0.000 0.000 0.278 145 K C -0.633 175.981 176.600 0.023 0.000 1.164 145 K CA 0.422 56.722 56.287 0.021 0.000 0.816 145 K CB -1.470 31.040 32.500 0.016 0.000 1.256 145 K HN 0.138 nan 8.250 nan 0.000 0.497 146 L N -0.330 120.908 121.223 0.025 0.000 2.343 146 L HA 0.504 4.844 4.340 0.000 0.000 0.264 146 L C 0.066 176.953 176.870 0.027 0.000 1.050 146 L CA -1.189 53.666 54.840 0.024 0.000 0.956 146 L CB 1.039 43.111 42.059 0.022 0.000 1.576 146 L HN -0.085 nan 8.230 nan 0.000 0.521 147 K N 1.358 121.772 120.400 0.023 0.000 2.221 147 K HA 0.309 4.629 4.320 0.000 0.000 0.258 147 K C -1.202 175.411 176.600 0.021 0.000 0.944 147 K CA -0.793 55.506 56.287 0.019 0.000 0.823 147 K CB 1.815 34.320 32.500 0.008 0.000 1.113 147 K HN 0.381 nan 8.250 nan 0.000 0.431 148 Q N 2.383 122.198 119.800 0.024 0.000 2.260 148 Q HA 0.214 4.554 4.340 0.000 0.000 0.242 148 Q C -0.864 175.143 176.000 0.012 0.000 0.932 148 Q CA -0.269 55.557 55.803 0.038 0.000 0.891 148 Q CB 0.971 29.748 28.738 0.065 0.000 1.222 148 Q HN 0.455 nan 8.270 nan 0.000 0.453 149 N N 2.532 121.253 118.700 0.036 0.000 2.558 149 N HA 0.253 4.993 4.740 0.000 0.000 0.242 149 N C -0.941 174.574 175.510 0.007 0.000 0.979 149 N CA -0.075 52.980 53.050 0.007 0.000 0.931 149 N CB 1.588 40.096 38.487 0.034 0.000 1.122 149 N HN 0.749 nan 8.380 nan 0.000 0.508 150 T N -1.286 113.176 114.554 -0.153 0.000 2.909 150 T HA 0.504 4.854 4.350 0.000 0.000 0.299 150 T C -3.165 171.176 174.700 -0.598 0.000 1.073 150 T CA -2.085 59.745 62.100 -0.449 0.000 0.999 150 T CB 2.504 71.165 68.868 -0.345 0.000 1.098 150 T HN 0.037 nan 8.240 nan 0.000 0.477 151 P HA 0.349 nan 4.420 nan 0.000 0.276 151 P C -0.293 176.696 177.300 -0.518 0.000 1.235 151 P CA -0.506 62.175 63.100 -0.698 0.000 0.772 151 P CB 0.513 31.585 31.700 -1.047 0.000 0.871 152 R N 1.953 122.278 120.500 -0.291 0.000 2.582 152 R HA 0.248 4.588 4.340 0.000 0.000 0.271 152 R C 1.585 177.833 176.300 -0.087 0.000 1.078 152 R CA -0.591 55.407 56.100 -0.171 0.000 1.127 152 R CB 0.390 30.631 30.300 -0.099 0.000 1.038 152 R HN 0.486 nan 8.270 nan 0.000 0.500 153 L N 1.457 122.665 121.223 -0.025 0.000 2.007 153 L HA 0.056 4.396 4.340 0.000 0.000 0.205 153 L C 0.639 177.592 176.870 0.137 0.000 1.073 153 L CA 1.300 56.200 54.840 0.100 0.000 0.744 153 L CB 0.127 42.252 42.059 0.110 0.000 0.898 153 L HN 0.511 nan 8.230 nan 0.000 0.435 154 I N -0.462 120.163 120.570 0.091 0.000 2.447 154 I HA 0.198 4.368 4.170 0.000 0.000 0.287 154 I C -0.708 175.408 176.117 -0.001 0.000 1.023 154 I CA -0.396 60.938 61.300 0.056 0.000 1.083 154 I CB 1.993 40.044 38.000 0.085 0.000 1.245 154 I HN 0.019 nan 8.210 nan 0.000 0.434 155 Q N 7.433 127.211 119.800 -0.036 0.000 2.327 155 Q HA 0.634 4.975 4.340 0.000 0.000 0.270 155 Q C -1.677 174.241 176.000 -0.135 0.000 1.022 155 Q CA -0.202 55.555 55.803 -0.075 0.000 0.773 155 Q CB 1.507 30.212 28.738 -0.054 0.000 1.251 155 Q HN 0.601 nan 8.270 nan 0.000 0.457 156 I N 3.831 124.281 120.570 -0.200 0.000 2.382 156 I HA 0.495 4.665 4.170 0.000 0.000 0.286 156 I C -0.690 175.254 176.117 -0.289 0.000 1.002 156 I CA -0.819 60.322 61.300 -0.265 0.000 1.135 156 I CB 1.577 39.359 38.000 -0.364 0.000 1.288 156 I HN 0.502 nan 8.210 nan 0.000 0.448 157 N N 5.856 124.422 118.700 -0.225 0.000 2.269 157 N HA 0.330 5.070 4.740 0.000 0.000 0.304 157 N C -0.566 174.824 175.510 -0.199 0.000 1.072 157 N CA -0.897 52.014 53.050 -0.232 0.000 0.802 157 N CB 1.988 40.386 38.487 -0.149 0.000 1.348 157 N HN 0.396 nan 8.380 nan 0.000 0.484 158 K N -0.338 119.926 120.400 -0.226 0.000 3.177 158 K HA -0.159 4.162 4.320 0.000 0.000 0.266 158 K C -0.568 175.981 176.600 -0.085 0.000 0.937 158 K CA 0.567 56.766 56.287 -0.147 0.000 0.702 158 K CB -1.161 31.288 32.500 -0.085 0.000 1.365 158 K HN 0.446 nan 8.250 nan 0.000 0.466 159 S N 0.023 115.658 115.700 -0.108 0.000 2.664 159 S HA 0.556 5.026 4.470 0.000 0.000 0.304 159 S C -0.391 174.337 174.600 0.215 0.000 1.099 159 S CA -0.969 57.283 58.200 0.086 0.000 1.003 159 S CB 2.213 65.522 63.200 0.182 0.000 1.092 159 S HN 0.273 nan 8.310 nan 0.000 0.525 160 K N 1.425 121.982 120.400 0.262 0.000 2.345 160 K HA 0.407 4.727 4.320 0.000 0.000 0.255 160 K C -0.996 175.772 176.600 0.280 0.000 0.934 160 K CA -0.414 56.031 56.287 0.263 0.000 0.801 160 K CB 0.513 33.107 32.500 0.156 0.000 1.137 160 K HN 0.508 nan 8.250 nan 0.000 0.424 161 N N 2.514 121.374 118.700 0.268 0.000 2.667 161 N HA -0.272 4.468 4.740 0.000 0.000 0.263 161 N C -1.249 174.375 175.510 0.189 0.000 1.038 161 N CA 0.790 53.946 53.050 0.176 0.000 0.749 161 N CB -1.070 37.475 38.487 0.097 0.000 0.892 161 N HN 0.446 nan 8.380 nan 0.000 0.546 162 F N 0.478 120.511 119.950 0.139 0.000 2.385 162 F HA 0.406 4.933 4.527 0.000 0.000 0.336 162 F C 0.676 176.456 175.800 -0.033 0.000 1.100 162 F CA -0.025 58.063 58.000 0.147 0.000 1.116 162 F CB 1.110 40.330 39.000 0.367 0.000 1.166 162 F HN -0.003 nan 8.300 nan 0.000 0.511 163 T N 6.871 121.113 114.554 -0.519 0.000 2.841 163 T HA 0.444 4.794 4.350 0.000 0.000 0.283 163 T C -1.102 173.321 174.700 -0.462 0.000 1.000 163 T CA -0.602 61.247 62.100 -0.417 0.000 0.977 163 T CB 1.271 69.926 68.868 -0.355 0.000 0.979 163 T HN 0.509 nan 8.240 nan 0.000 0.446 164 L N 4.336 125.400 121.223 -0.266 0.000 2.345 164 L HA 0.565 4.905 4.340 0.000 0.000 0.274 164 L C -1.788 175.052 176.870 -0.051 0.000 0.999 164 L CA -0.821 53.955 54.840 -0.106 0.000 0.849 164 L CB 0.929 43.050 42.059 0.103 0.000 1.220 164 L HN 0.723 nan 8.230 nan 0.000 0.422 165 Y N 4.996 125.115 120.300 -0.301 0.000 2.457 165 Y HA 0.294 4.844 4.550 0.000 0.000 0.343 165 Y C 0.430 176.334 175.900 0.007 0.000 0.994 165 Y CA -1.061 56.972 58.100 -0.111 0.000 1.031 165 Y CB 1.325 39.697 38.460 -0.146 0.000 1.246 165 Y HN 0.717 nan 8.280 nan 0.000 0.449 166 N N 2.469 120.827 118.700 -0.570 0.000 2.688 166 N HA -0.174 4.567 4.740 0.000 0.000 0.258 166 N C -1.946 173.443 175.510 -0.201 0.000 1.016 166 N CA 1.258 53.976 53.050 -0.553 0.000 0.747 166 N CB -0.966 36.868 38.487 -1.088 0.000 0.895 166 N HN 0.642 nan 8.380 nan 0.000 0.543 167 V N -0.248 119.620 119.914 -0.077 0.000 3.087 167 V HA 0.733 4.853 4.120 0.000 0.000 0.306 167 V C -0.601 175.513 176.094 0.034 0.000 1.187 167 V CA -0.484 61.816 62.300 -0.001 0.000 0.999 167 V CB 2.370 34.206 31.823 0.022 0.000 1.049 167 V HN 0.274 nan 8.190 nan 0.000 0.431 168 S N 5.373 121.107 115.700 0.057 0.000 2.475 168 S HA 0.749 5.219 4.470 0.000 0.000 0.298 168 S C -0.881 173.785 174.600 0.111 0.000 1.119 168 S CA -0.492 57.752 58.200 0.074 0.000 1.085 168 S CB 1.148 64.391 63.200 0.070 0.000 1.028 168 S HN 0.592 nan 8.310 nan 0.000 0.489 169 L N 4.842 126.143 121.223 0.129 0.000 2.343 169 L HA 0.658 4.999 4.340 0.000 0.000 0.278 169 L C -0.413 176.602 176.870 0.243 0.000 0.996 169 L CA -0.616 54.346 54.840 0.203 0.000 0.831 169 L CB 0.824 43.035 42.059 0.252 0.000 1.232 169 L HN 0.634 nan 8.230 nan 0.000 0.413 170 I N 0.004 120.715 120.570 0.234 0.000 2.785 170 I HA 0.580 4.750 4.170 0.000 0.000 0.302 170 I C -0.267 175.995 176.117 0.242 0.000 1.069 170 I CA -0.767 60.678 61.300 0.241 0.000 1.045 170 I CB 2.053 40.157 38.000 0.173 0.000 1.236 170 I HN 0.554 nan 8.210 nan 0.000 0.429 171 N N 1.932 120.829 118.700 0.328 0.000 2.705 171 N HA -0.196 4.545 4.740 0.000 0.000 0.255 171 N C -0.148 175.488 175.510 0.209 0.000 1.008 171 N CA 1.046 54.336 53.050 0.400 0.000 0.742 171 N CB -1.162 37.446 38.487 0.201 0.000 0.906 171 N HN 0.798 nan 8.380 nan 0.000 0.541 172 S N 0.167 115.920 115.700 0.088 0.000 2.531 172 S HA 0.307 4.777 4.470 0.000 0.000 0.279 172 S C -0.968 173.638 174.600 0.010 0.000 1.305 172 S CA -1.326 56.747 58.200 -0.212 0.000 1.058 172 S CB 1.135 63.800 63.200 -0.891 0.000 0.899 172 S HN 0.053 nan 8.310 nan 0.000 0.493 173 P HA -0.027 nan 4.420 nan 0.000 0.217 173 P C 0.442 177.693 177.300 -0.082 0.000 1.150 173 P CA 0.958 63.864 63.100 -0.324 0.000 0.832 173 P CB 0.196 31.252 31.700 -1.074 0.000 0.787 174 N N -2.468 116.134 118.700 -0.163 0.000 3.550 174 N HA 0.155 4.895 4.740 0.000 0.000 0.357 174 N C -0.689 174.870 175.510 0.083 0.000 1.585 174 N CA -0.637 52.368 53.050 -0.076 0.000 0.651 174 N CB 0.091 38.423 38.487 -0.258 0.000 2.273 174 N HN -0.346 nan 8.380 nan 0.000 0.631 175 F N 1.982 121.884 119.950 -0.081 0.000 2.595 175 F HA 0.080 4.608 4.527 0.000 0.000 0.359 175 F C 1.881 177.653 175.800 -0.047 0.000 1.147 175 F CA 0.161 58.148 58.000 -0.021 0.000 1.341 175 F CB -0.316 38.681 39.000 -0.005 0.000 1.104 175 F HN 0.497 nan 8.300 nan 0.000 0.603 176 H N 0.776 119.939 119.070 0.155 0.000 2.294 176 H HA 0.158 4.714 4.556 0.000 0.000 0.306 176 H C -0.023 175.361 175.328 0.092 0.000 1.065 176 H CA 1.239 57.347 56.048 0.101 0.000 1.343 176 H CB 0.010 29.810 29.762 0.064 0.000 1.396 176 H HN 0.187 nan 8.280 nan 0.000 0.506 177 V N 1.104 121.144 119.914 0.210 0.000 2.577 177 V HA 0.374 4.494 4.120 0.000 0.000 0.303 177 V C -0.893 175.222 176.094 0.035 0.000 1.042 177 V CA -0.794 61.570 62.300 0.106 0.000 0.872 177 V CB 2.486 34.383 31.823 0.122 0.000 0.998 177 V HN -0.061 nan 8.190 nan 0.000 0.423 178 V N 4.962 124.868 119.914 -0.013 0.000 2.531 178 V HA 0.505 4.625 4.120 0.000 0.000 0.301 178 V C -1.138 174.884 176.094 -0.119 0.000 1.034 178 V CA -0.499 61.786 62.300 -0.025 0.000 0.865 178 V CB 1.966 33.813 31.823 0.041 0.000 0.995 178 V HN 0.740 nan 8.190 nan 0.000 0.424 179 F N 4.000 123.746 119.950 -0.341 0.000 2.434 179 F HA 0.634 5.161 4.527 0.000 0.000 0.367 179 F C 0.240 175.921 175.800 -0.197 0.000 1.093 179 F CA -0.127 57.633 58.000 -0.400 0.000 1.085 179 F CB 1.245 39.829 39.000 -0.694 0.000 1.322 179 F HN 0.424 nan 8.300 nan 0.000 0.452 180 S N 4.456 119.870 115.700 -0.477 0.000 2.475 180 S HA 0.270 4.740 4.470 0.000 0.000 0.298 180 S C -0.716 173.639 174.600 -0.410 0.000 1.119 180 S CA -0.751 57.245 58.200 -0.340 0.000 1.085 180 S CB 1.211 64.273 63.200 -0.230 0.000 1.028 180 S HN 0.648 nan 8.310 nan 0.000 0.489 181 D N 1.083 121.329 120.400 -0.258 0.000 2.686 181 D HA -0.142 4.498 4.640 0.000 0.000 0.235 181 D C 0.310 176.462 176.300 -0.248 0.000 1.160 181 D CA 1.292 55.179 54.000 -0.188 0.000 0.645 181 D CB -1.174 39.541 40.800 -0.143 0.000 1.039 181 D HN 0.678 nan 8.370 nan 0.000 0.423 182 G N -0.606 107.976 108.800 -0.364 0.000 3.105 182 G HA2 0.543 4.504 3.960 0.000 0.000 0.277 182 G HA3 0.543 4.504 3.960 0.000 0.000 0.277 182 G C -1.516 173.434 174.900 0.082 0.000 1.375 182 G CA -0.372 44.539 45.100 -0.315 0.000 0.962 182 G HN 0.062 nan 8.290 nan 0.000 0.541 183 D N -1.194 119.392 120.400 0.308 0.000 2.616 183 D HA 0.505 5.145 4.640 0.000 0.000 0.238 183 D C -0.045 176.488 176.300 0.390 0.000 1.354 183 D CA 0.644 54.845 54.000 0.336 0.000 0.970 183 D CB 0.811 41.717 40.800 0.177 0.000 1.369 183 D HN 1.555 nan 8.370 nan 0.000 0.585 184 G N 2.988 111.990 108.800 0.338 0.000 3.035 184 G HA2 0.062 4.022 3.960 0.000 0.000 0.674 184 G HA3 0.062 4.022 3.960 0.000 0.000 0.674 184 G C -1.209 173.725 174.900 0.057 0.000 1.159 184 G CA -0.522 44.686 45.100 0.180 0.000 1.098 184 G HN 0.414 nan 8.290 nan 0.000 0.473 185 F N 2.559 122.305 119.950 -0.341 0.000 2.573 185 F HA 0.756 5.283 4.527 0.000 0.000 0.316 185 F C -0.402 175.274 175.800 -0.207 0.000 1.148 185 F CA -0.512 57.157 58.000 -0.552 0.000 0.940 185 F CB 2.224 40.359 39.000 -1.441 0.000 1.214 185 F HN 0.335 nan 8.300 nan 0.000 0.448 186 T N 5.574 119.667 114.554 -0.768 0.000 2.840 186 T HA 0.752 5.102 4.350 0.000 0.000 0.287 186 T C -0.844 173.441 174.700 -0.692 0.000 0.991 186 T CA -0.503 61.290 62.100 -0.511 0.000 0.964 186 T CB 1.228 70.002 68.868 -0.157 0.000 0.954 186 T HN 0.786 nan 8.240 nan 0.000 0.438 187 A N 3.728 126.253 122.820 -0.492 0.000 2.273 187 A HA 0.706 5.026 4.320 0.000 0.000 0.315 187 A C -1.290 176.365 177.584 0.119 0.000 1.256 187 A CA -0.714 51.207 52.037 -0.193 0.000 0.851 187 A CB 0.870 19.839 19.000 -0.052 0.000 1.172 187 A HN 0.782 nan 8.150 nan 0.000 0.508 188 W N 2.938 124.259 121.300 0.035 0.000 2.900 188 W HA 0.405 5.065 4.660 0.000 0.000 0.336 188 W C -0.369 176.255 176.519 0.175 0.000 1.064 188 W CA -1.043 56.404 57.345 0.171 0.000 1.237 188 W CB 1.030 30.628 29.460 0.230 0.000 1.391 188 W HN 0.903 nan 8.180 nan 0.000 0.468 189 K N 2.222 122.852 120.400 0.383 0.000 3.096 189 K HA -0.173 4.147 4.320 0.000 0.000 0.266 189 K C -0.093 176.564 176.600 0.095 0.000 1.043 189 K CA 0.995 57.417 56.287 0.225 0.000 0.758 189 K CB -1.197 31.420 32.500 0.194 0.000 1.260 189 K HN 0.362 nan 8.250 nan 0.000 0.481 190 T N 0.951 115.568 114.554 0.106 0.000 2.767 190 T HA 0.235 4.585 4.350 0.000 0.000 0.288 190 T C 0.141 174.873 174.700 0.053 0.000 0.963 190 T CA -0.227 61.917 62.100 0.073 0.000 1.019 190 T CB 1.395 70.319 68.868 0.092 0.000 0.923 190 T HN 0.028 nan 8.240 nan 0.000 0.468 191 T N 4.450 119.028 114.554 0.039 0.000 2.771 191 T HA 0.576 4.926 4.350 0.000 0.000 0.281 191 T C -0.119 174.586 174.700 0.009 0.000 0.982 191 T CA -0.408 61.708 62.100 0.027 0.000 0.978 191 T CB 0.429 69.317 68.868 0.032 0.000 0.930 191 T HN 0.407 nan 8.240 nan 0.000 0.447 192 I N 3.427 123.970 120.570 -0.046 0.000 2.436 192 I HA 0.525 4.696 4.170 0.000 0.000 0.289 192 I C -0.386 175.667 176.117 -0.106 0.000 1.010 192 I CA -0.848 60.375 61.300 -0.128 0.000 1.098 192 I CB 1.726 39.522 38.000 -0.340 0.000 1.266 192 I HN 0.272 nan 8.210 nan 0.000 0.434 193 K N 4.146 124.535 120.400 -0.017 0.000 2.637 193 K HA 0.592 4.912 4.320 0.000 0.000 0.248 193 K C -1.421 175.250 176.600 0.118 0.000 0.971 193 K CA -0.262 56.040 56.287 0.024 0.000 0.858 193 K CB 1.700 34.226 32.500 0.044 0.000 1.170 193 K HN 0.524 nan 8.250 nan 0.000 0.443 194 T N 5.477 120.081 114.554 0.084 0.000 2.933 194 T HA 0.491 4.841 4.350 0.000 0.000 0.305 194 T C -2.813 171.858 174.700 -0.048 0.000 1.092 194 T CA -1.439 60.734 62.100 0.122 0.000 1.008 194 T CB 1.809 70.838 68.868 0.268 0.000 1.102 194 T HN 0.304 nan 8.240 nan 0.000 0.469 195 P HA 0.041 nan 4.420 nan 0.000 0.265 195 P C 0.882 178.042 177.300 -0.232 0.000 1.187 195 P CA 0.059 63.055 63.100 -0.172 0.000 0.766 195 P CB 0.447 32.022 31.700 -0.208 0.000 0.820 196 S N 0.702 116.312 115.700 -0.150 0.000 2.469 196 S HA -0.139 4.332 4.470 0.000 0.000 0.238 196 S C 1.381 175.887 174.600 -0.157 0.000 0.998 196 S CA 1.642 59.758 58.200 -0.139 0.000 0.957 196 S CB -1.385 61.771 63.200 -0.073 0.000 0.764 196 S HN 0.581 nan 8.310 nan 0.000 0.514 197 T N -0.988 113.459 114.554 -0.178 0.000 3.081 197 T HA 0.523 4.873 4.350 0.000 0.000 0.250 197 T C 0.630 175.176 174.700 -0.258 0.000 1.100 197 T CA 0.195 62.200 62.100 -0.158 0.000 1.038 197 T CB -0.207 68.601 68.868 -0.101 0.000 0.962 197 T HN 0.536 nan 8.240 nan 0.000 0.516 198 A N 2.807 125.340 122.820 -0.479 0.000 2.350 198 A HA 0.516 4.836 4.320 0.000 0.000 0.293 198 A C 0.488 177.806 177.584 -0.445 0.000 1.231 198 A CA -0.741 50.839 52.037 -0.761 0.000 0.883 198 A CB 0.175 18.129 19.000 -1.744 0.000 1.133 198 A HN 0.238 nan 8.150 nan 0.000 0.533 199 R N 1.873 122.230 120.500 -0.239 0.000 2.582 199 R HA 0.132 4.473 4.340 0.000 0.000 0.271 199 R C 0.230 176.519 176.300 -0.018 0.000 1.078 199 R CA -0.106 55.938 56.100 -0.093 0.000 1.127 199 R CB 0.077 30.378 30.300 0.002 0.000 1.038 199 R HN 0.930 nan 8.270 nan 0.000 0.500 200 N N -0.472 118.261 118.700 0.056 0.000 2.780 200 N HA -0.145 4.595 4.740 0.000 0.000 0.248 200 N C -0.889 174.791 175.510 0.284 0.000 1.102 200 N CA 1.396 54.572 53.050 0.209 0.000 0.697 200 N CB -0.953 37.626 38.487 0.152 0.000 1.028 200 N HN 0.768 nan 8.380 nan 0.000 0.554 201 T N -3.096 111.536 114.554 0.130 0.000 3.393 201 T HA 0.303 4.654 4.350 0.000 0.000 0.255 201 T C -0.221 174.539 174.700 0.100 0.000 1.008 201 T CA -0.779 61.415 62.100 0.156 0.000 1.053 201 T CB 0.185 69.087 68.868 0.057 0.000 1.120 201 T HN -0.001 nan 8.240 nan 0.000 0.538 202 D N 1.585 121.902 120.400 -0.139 0.000 2.506 202 D HA 0.273 4.913 4.640 0.000 0.000 0.234 202 D C 1.489 177.721 176.300 -0.113 0.000 1.143 202 D CA 0.615 54.370 54.000 -0.408 0.000 0.871 202 D CB 0.771 40.917 40.800 -1.089 0.000 1.190 202 D HN 0.393 nan 8.370 nan 0.000 0.459 203 G N 1.525 110.197 108.800 -0.214 0.000 2.607 203 G HA2 0.055 4.015 3.960 0.000 0.000 0.215 203 G HA3 0.055 4.015 3.960 0.000 0.000 0.215 203 G C 0.436 175.278 174.900 -0.097 0.000 1.275 203 G CA 0.124 45.086 45.100 -0.230 0.000 0.842 203 G HN 0.520 nan 8.290 nan 0.000 0.555 204 I N 1.170 121.668 120.570 -0.119 0.000 2.439 204 I HA 0.327 4.497 4.170 0.000 0.000 0.285 204 I C -1.815 174.259 176.117 -0.072 0.000 1.021 204 I CA -0.660 60.616 61.300 -0.039 0.000 1.091 204 I CB 2.416 40.448 38.000 0.054 0.000 1.242 204 I HN -0.001 nan 8.210 nan 0.000 0.439 205 D N 7.998 128.356 120.400 -0.070 0.000 2.440 205 D HA 0.325 4.965 4.640 0.000 0.000 0.252 205 D C -2.603 173.691 176.300 -0.010 0.000 1.180 205 D CA -1.477 52.491 54.000 -0.054 0.000 0.894 205 D CB 1.816 42.579 40.800 -0.062 0.000 1.111 205 D HN 0.119 nan 8.370 nan 0.000 0.544 206 P HA 0.237 nan 4.420 nan 0.000 0.276 206 P C -0.437 176.919 177.300 0.094 0.000 1.235 206 P CA -0.156 62.991 63.100 0.079 0.000 0.772 206 P CB 0.595 32.359 31.700 0.107 0.000 0.871 207 M N 2.088 121.749 119.600 0.102 0.000 2.053 207 M HA 0.200 4.680 4.480 0.000 0.000 0.297 207 M C 0.015 176.396 176.300 0.134 0.000 0.921 207 M CA -0.370 55.034 55.300 0.173 0.000 0.918 207 M CB 1.037 33.742 32.600 0.175 0.000 1.499 207 M HN 0.242 nan 8.290 nan 0.000 0.422 208 S N 1.182 116.987 115.700 0.174 0.000 3.628 208 S HA -0.118 4.352 4.470 0.000 0.000 0.373 208 S C -0.276 174.365 174.600 0.069 0.000 0.968 208 S CA 0.631 58.910 58.200 0.131 0.000 1.215 208 S CB -0.892 62.397 63.200 0.148 0.000 0.912 208 S HN 0.798 nan 8.310 nan 0.000 0.495 209 S N 0.715 116.475 115.700 0.099 0.000 2.599 209 S HA 0.703 5.173 4.470 0.000 0.000 0.287 209 S C -0.316 174.393 174.600 0.182 0.000 1.105 209 S CA -1.204 57.075 58.200 0.131 0.000 0.899 209 S CB 1.794 65.122 63.200 0.214 0.000 1.100 209 S HN 0.504 nan 8.310 nan 0.000 0.482 210 K N 0.577 121.104 120.400 0.211 0.000 2.350 210 K HA 0.565 4.885 4.320 0.000 0.000 0.241 210 K C -1.189 175.530 176.600 0.198 0.000 0.994 210 K CA -1.080 55.310 56.287 0.172 0.000 0.839 210 K CB 0.553 33.125 32.500 0.120 0.000 1.244 210 K HN 0.536 nan 8.250 nan 0.000 0.443 211 N N 0.826 119.607 118.700 0.134 0.000 2.568 211 N HA -0.135 4.605 4.740 0.000 0.000 0.277 211 N C -1.145 174.428 175.510 0.106 0.000 1.200 211 N CA 0.706 53.821 53.050 0.107 0.000 0.702 211 N CB -0.862 37.687 38.487 0.103 0.000 0.889 211 N HN 0.496 nan 8.380 nan 0.000 0.546 212 I N 0.761 121.387 120.570 0.093 0.000 2.474 212 I HA 0.393 4.563 4.170 0.000 0.000 0.294 212 I C 0.682 176.835 176.117 0.059 0.000 1.005 212 I CA -0.211 61.149 61.300 0.100 0.000 1.113 212 I CB 2.021 40.105 38.000 0.141 0.000 1.289 212 I HN 0.021 nan 8.210 nan 0.000 0.436 213 T N 6.984 121.558 114.554 0.033 0.000 2.841 213 T HA 0.649 4.999 4.350 0.000 0.000 0.285 213 T C -0.151 174.543 174.700 -0.010 0.000 0.991 213 T CA -0.269 61.834 62.100 0.005 0.000 0.966 213 T CB 1.470 70.355 68.868 0.029 0.000 0.962 213 T HN 0.278 nan 8.240 nan 0.000 0.438 214 I N 3.157 123.716 120.570 -0.019 0.000 2.411 214 I HA 0.703 4.874 4.170 0.000 0.000 0.284 214 I C -0.066 175.973 176.117 -0.129 0.000 1.012 214 I CA -0.651 60.642 61.300 -0.013 0.000 1.119 214 I CB 1.212 39.256 38.000 0.073 0.000 1.261 214 I HN 0.681 nan 8.210 nan 0.000 0.448 215 A N 4.076 126.770 122.820 -0.210 0.000 2.539 215 A HA 0.698 5.018 4.320 0.000 0.000 0.296 215 A C -0.696 176.625 177.584 -0.440 0.000 1.073 215 A CA -0.478 51.276 52.037 -0.472 0.000 0.700 215 A CB 0.650 19.195 19.000 -0.757 0.000 1.296 215 A HN 0.668 nan 8.150 nan 0.000 0.405 216 Y N -0.165 119.924 120.300 -0.351 0.000 3.491 216 Y HA -0.215 4.335 4.550 0.000 0.000 0.215 216 Y C 0.787 176.629 175.900 -0.097 0.000 1.219 216 Y CA 1.041 59.003 58.100 -0.230 0.000 1.485 216 Y CB -2.138 36.111 38.460 -0.353 0.000 1.450 216 Y HN 0.573 nan 8.280 nan 0.000 0.603 217 S N -0.176 115.541 115.700 0.028 0.000 2.689 217 S HA 0.598 5.068 4.470 0.000 0.000 0.306 217 S C -0.219 174.443 174.600 0.103 0.000 1.104 217 S CA -1.069 57.178 58.200 0.078 0.000 0.973 217 S CB 1.984 65.233 63.200 0.081 0.000 1.121 217 S HN 0.368 nan 8.310 nan 0.000 0.523 218 N N 1.611 120.366 118.700 0.093 0.000 2.504 218 N HA 0.424 5.164 4.740 0.000 0.000 0.280 218 N C -1.800 173.732 175.510 0.036 0.000 1.052 218 N CA -0.207 52.899 53.050 0.093 0.000 0.887 218 N CB 0.613 39.138 38.487 0.063 0.000 1.323 218 N HN 0.544 nan 8.380 nan 0.000 0.509 219 I N 2.163 122.746 120.570 0.021 0.000 2.410 219 I HA 0.524 4.694 4.170 0.000 0.000 0.286 219 I C -0.316 175.681 176.117 -0.200 0.000 1.009 219 I CA -0.757 60.425 61.300 -0.196 0.000 1.111 219 I CB 1.810 39.514 38.000 -0.494 0.000 1.262 219 I HN 0.457 nan 8.210 nan 0.000 0.443 220 A N 4.497 127.216 122.820 -0.169 0.000 2.357 220 A HA 0.834 5.154 4.320 0.000 0.000 0.295 220 A C -0.466 177.024 177.584 -0.156 0.000 1.121 220 A CA -0.398 51.561 52.037 -0.129 0.000 0.742 220 A CB 1.845 20.812 19.000 -0.056 0.000 1.181 220 A HN 0.632 nan 8.150 nan 0.000 0.454 221 T N 0.521 114.970 114.554 -0.175 0.000 2.612 221 T HA 0.603 4.953 4.350 0.000 0.000 0.296 221 T C 1.126 175.712 174.700 -0.190 0.000 1.148 221 T CA 0.688 62.690 62.100 -0.164 0.000 1.077 221 T CB 0.614 69.366 68.868 -0.194 0.000 1.591 221 T HN 1.043 nan 8.240 nan 0.000 0.479 222 G N 0.105 108.769 108.800 -0.226 0.000 2.524 222 G HA2 0.235 4.195 3.960 0.000 0.000 0.210 222 G HA3 0.235 4.195 3.960 0.000 0.000 0.210 222 G C 0.207 174.801 174.900 -0.510 0.000 1.187 222 G CA 0.492 45.407 45.100 -0.307 0.000 0.825 222 G HN 0.621 nan 8.290 nan 0.000 0.558 223 D N 0.360 120.477 120.400 -0.473 0.000 2.481 223 D HA 0.241 4.881 4.640 0.000 0.000 0.283 223 D C -0.205 175.865 176.300 -0.384 0.000 1.192 223 D CA -0.629 52.981 54.000 -0.650 0.000 1.100 223 D CB -0.009 40.592 40.800 -0.331 0.000 1.166 223 D HN -0.084 nan 8.370 nan 0.000 0.584 224 D N 0.375 120.629 120.400 -0.243 0.000 2.533 224 D HA -0.028 4.613 4.640 0.000 0.000 0.236 224 D C 0.770 176.906 176.300 -0.274 0.000 1.137 224 D CA 0.346 54.233 54.000 -0.188 0.000 0.867 224 D CB 0.406 41.095 40.800 -0.185 0.000 1.170 224 D HN 0.198 nan 8.370 nan 0.000 0.474 225 N N 0.531 119.048 118.700 -0.306 0.000 2.106 225 N HA -0.066 4.674 4.740 0.000 0.000 0.188 225 N C 0.081 175.305 175.510 -0.476 0.000 1.029 225 N CA 0.789 53.508 53.050 -0.552 0.000 0.848 225 N CB 0.286 38.172 38.487 -1.002 0.000 1.007 225 N HN 0.159 nan 8.380 nan 0.000 0.423 226 V N -0.493 119.252 119.914 -0.281 0.000 2.686 226 V HA 0.735 4.856 4.120 0.000 0.000 0.306 226 V C -1.294 174.738 176.094 -0.104 0.000 1.065 226 V CA -1.101 61.119 62.300 -0.134 0.000 0.894 226 V CB 1.814 33.652 31.823 0.025 0.000 1.004 226 V HN 0.143 nan 8.190 nan 0.000 0.424 227 A N 5.930 128.676 122.820 -0.123 0.000 2.410 227 A HA 0.793 5.113 4.320 0.000 0.000 0.289 227 A C -0.781 176.756 177.584 -0.078 0.000 1.200 227 A CA -0.368 51.599 52.037 -0.118 0.000 0.751 227 A CB 0.519 19.415 19.000 -0.172 0.000 1.161 227 A HN 0.766 nan 8.150 nan 0.000 0.459 228 I N 2.628 123.158 120.570 -0.067 0.000 2.352 228 I HA 0.242 4.413 4.170 0.000 0.000 0.290 228 I C 0.153 176.224 176.117 -0.076 0.000 1.036 228 I CA 0.288 61.557 61.300 -0.051 0.000 1.336 228 I CB 0.984 38.949 38.000 -0.059 0.000 1.407 228 I HN 0.560 nan 8.210 nan 0.000 0.497 229 K N 5.353 125.727 120.400 -0.043 0.000 2.385 229 K HA 0.891 5.211 4.320 0.000 0.000 0.248 229 K C -1.155 175.401 176.600 -0.074 0.000 0.955 229 K CA -0.901 55.323 56.287 -0.106 0.000 0.816 229 K CB 2.651 35.091 32.500 -0.099 0.000 1.250 229 K HN 0.606 nan 8.250 nan 0.000 0.434 230 A N 2.043 124.746 122.820 -0.196 0.000 2.408 230 A HA 0.604 4.924 4.320 0.000 0.000 0.295 230 A C -1.850 175.621 177.584 -0.188 0.000 1.040 230 A CA -0.623 51.373 52.037 -0.067 0.000 0.707 230 A CB 0.568 19.556 19.000 -0.019 0.000 1.235 230 A HN 0.607 nan 8.150 nan 0.000 0.418 231 Y N 1.095 121.411 120.300 0.027 0.000 2.420 231 Y HA 0.469 5.020 4.550 0.000 0.000 0.334 231 Y C 0.740 176.659 175.900 0.032 0.000 1.094 231 Y CA -0.477 57.640 58.100 0.029 0.000 1.126 231 Y CB 1.599 40.071 38.460 0.019 0.000 1.217 231 Y HN 0.701 nan 8.280 nan 0.000 0.462 232 K N 1.009 121.514 120.400 0.175 0.000 2.451 232 K HA 0.267 4.588 4.320 0.000 0.000 0.280 232 K C 0.904 177.571 176.600 0.112 0.000 1.020 232 K CA 1.218 57.575 56.287 0.117 0.000 1.008 232 K CB -0.099 32.456 32.500 0.090 0.000 0.917 232 K HN 1.007 nan 8.250 nan 0.000 0.478 233 G N 3.110 111.960 108.800 0.083 0.000 2.159 233 G HA2 -0.278 3.683 3.960 0.000 0.000 0.256 233 G HA3 -0.278 3.683 3.960 0.000 0.000 0.256 233 G C -0.010 174.924 174.900 0.056 0.000 0.977 233 G CA 0.362 45.498 45.100 0.060 0.000 0.652 233 G HN 0.632 nan 8.290 nan 0.000 0.531 234 R N -0.374 120.174 120.500 0.079 0.000 2.950 234 R HA 0.799 5.139 4.340 0.000 0.000 0.253 234 R C 0.651 176.997 176.300 0.077 0.000 1.168 234 R CA -0.359 55.781 56.100 0.066 0.000 1.014 234 R CB 0.950 31.293 30.300 0.072 0.000 1.228 234 R HN 0.607 nan 8.270 nan 0.000 0.487 235 A N 0.881 123.738 122.820 0.062 0.000 2.492 235 A HA 0.065 4.385 4.320 0.000 0.000 0.236 235 A C -0.312 177.332 177.584 0.099 0.000 1.078 235 A CA 0.125 52.202 52.037 0.067 0.000 0.773 235 A CB 0.022 19.050 19.000 0.048 0.000 1.023 235 A HN 0.651 nan 8.150 nan 0.000 0.504 236 E N -0.030 120.235 120.200 0.110 0.000 2.390 236 E HA 0.272 4.622 4.350 0.000 0.000 0.261 236 E C -0.481 176.210 176.600 0.153 0.000 1.076 236 E CA 0.191 56.691 56.400 0.168 0.000 0.905 236 E CB 0.568 30.404 29.700 0.227 0.000 0.984 236 E HN 0.550 nan 8.360 nan 0.000 0.427 237 T N 3.625 118.275 114.554 0.159 0.000 2.738 237 T HA 0.353 4.703 4.350 0.000 0.000 0.298 237 T C -0.258 174.538 174.700 0.159 0.000 0.962 237 T CA -0.418 61.758 62.100 0.126 0.000 0.972 237 T CB 0.285 69.195 68.868 0.071 0.000 0.928 237 T HN 0.273 nan 8.240 nan 0.000 0.474 238 R N 2.913 123.499 120.500 0.144 0.000 2.808 238 R HA 0.488 4.828 4.340 0.000 0.000 0.272 238 R C -0.809 175.544 176.300 0.088 0.000 0.995 238 R CA -1.223 54.960 56.100 0.138 0.000 0.917 238 R CB 1.209 31.575 30.300 0.109 0.000 1.217 238 R HN 0.536 nan 8.270 nan 0.000 0.471 239 N N 1.146 119.884 118.700 0.063 0.000 2.471 239 N HA -0.169 4.571 4.740 0.000 0.000 0.286 239 N C -1.272 174.258 175.510 0.033 0.000 1.327 239 N CA 0.904 53.976 53.050 0.037 0.000 0.657 239 N CB -0.898 37.614 38.487 0.041 0.000 0.901 239 N HN 0.502 nan 8.380 nan 0.000 0.531 240 I N 0.465 121.036 120.570 0.002 0.000 2.533 240 I HA 0.314 4.484 4.170 0.000 0.000 0.290 240 I C -0.136 175.955 176.117 -0.043 0.000 1.056 240 I CA -0.602 60.696 61.300 -0.004 0.000 1.057 240 I CB 2.139 40.135 38.000 -0.005 0.000 1.240 240 I HN 0.109 nan 8.210 nan 0.000 0.423 241 S N 6.517 122.193 115.700 -0.040 0.000 2.498 241 S HA 0.568 5.038 4.470 0.000 0.000 0.317 241 S C -0.458 174.081 174.600 -0.101 0.000 1.090 241 S CA -0.469 57.682 58.200 -0.082 0.000 1.089 241 S CB 1.161 64.318 63.200 -0.073 0.000 0.997 241 S HN 0.274 nan 8.310 nan 0.000 0.470 242 I N 5.008 125.493 120.570 -0.142 0.000 2.460 242 I HA 0.391 4.561 4.170 0.000 0.000 0.277 242 I C -0.782 175.169 176.117 -0.277 0.000 1.057 242 I CA -0.218 60.988 61.300 -0.156 0.000 1.179 242 I CB 0.095 38.032 38.000 -0.104 0.000 1.329 242 I HN 0.453 nan 8.210 nan 0.000 0.478 243 L N 5.472 126.472 121.223 -0.372 0.000 2.365 243 L HA 0.562 4.902 4.340 0.000 0.000 0.273 243 L C -0.080 176.348 176.870 -0.737 0.000 1.000 243 L CA -0.887 53.573 54.840 -0.634 0.000 0.819 243 L CB 1.259 42.904 42.059 -0.690 0.000 1.284 243 L HN 0.457 nan 8.230 nan 0.000 0.418 244 H N 1.042 119.823 119.070 -0.481 0.000 2.750 244 H HA -0.143 4.413 4.556 0.000 0.000 0.327 244 H C -0.842 174.206 175.328 -0.466 0.000 1.199 244 H CA 0.303 56.012 56.048 -0.565 0.000 1.149 244 H CB -1.498 27.612 29.762 -1.087 0.000 1.543 244 H HN 0.664 nan 8.280 nan 0.000 0.427 245 N N 1.215 119.750 118.700 -0.276 0.000 2.381 245 N HA 0.346 5.086 4.740 0.000 0.000 0.294 245 N C -0.358 175.051 175.510 -0.170 0.000 1.216 245 N CA -0.607 52.325 53.050 -0.196 0.000 0.803 245 N CB 1.898 40.245 38.487 -0.233 0.000 1.372 245 N HN 0.176 nan 8.380 nan 0.000 0.500 246 D N 0.873 121.260 120.400 -0.022 0.000 2.549 246 D HA 0.349 4.990 4.640 0.000 0.000 0.251 246 D C -0.837 175.621 176.300 0.263 0.000 1.153 246 D CA -0.166 53.855 54.000 0.035 0.000 0.861 246 D CB 1.367 42.198 40.800 0.052 0.000 1.207 246 D HN 0.186 nan 8.370 nan 0.000 0.543 247 F N 0.937 120.862 119.950 -0.042 0.000 2.458 247 F HA 0.476 5.003 4.527 0.000 0.000 0.336 247 F C 1.065 176.841 175.800 -0.039 0.000 1.114 247 F CA -0.982 56.990 58.000 -0.046 0.000 0.987 247 F CB 1.756 40.725 39.000 -0.052 0.000 1.130 247 F HN 0.291 nan 8.300 nan 0.000 0.458 248 G N 0.932 109.803 108.800 0.118 0.000 3.075 248 G HA2 0.373 4.334 3.960 0.000 0.000 0.156 248 G HA3 0.373 4.334 3.960 0.000 0.000 0.156 248 G C -0.089 174.821 174.900 0.016 0.000 1.403 248 G CA -0.208 44.920 45.100 0.046 0.000 1.033 248 G HN 0.625 nan 8.290 nan 0.000 0.589 249 T N -2.061 112.484 114.554 -0.015 0.000 2.791 249 T HA 0.483 4.833 4.350 0.000 0.000 0.323 249 T C 0.597 175.260 174.700 -0.061 0.000 1.082 249 T CA 0.756 62.840 62.100 -0.027 0.000 1.084 249 T CB 0.779 69.623 68.868 -0.040 0.000 0.992 249 T HN 2.172 nan 8.240 nan 0.000 0.547 250 G N 0.114 108.889 108.800 -0.042 0.000 2.357 250 G HA2 0.075 4.035 3.960 0.000 0.000 0.289 250 G HA3 0.075 4.035 3.960 0.000 0.000 0.289 250 G C -0.300 174.648 174.900 0.080 0.000 1.302 250 G CA -0.507 44.539 45.100 -0.090 0.000 0.936 250 G HN 0.887 nan 8.290 nan 0.000 0.513 251 H N 0.190 119.209 119.070 -0.086 0.000 2.549 251 H HA 0.452 5.008 4.556 0.000 0.000 0.279 251 H C 1.239 176.529 175.328 -0.064 0.000 1.018 251 H CA 0.430 56.440 56.048 -0.064 0.000 1.175 251 H CB 0.696 30.421 29.762 -0.061 0.000 1.485 251 H HN 1.546 nan 8.280 nan 0.000 0.543 252 G N 1.376 110.209 108.800 0.056 0.000 2.423 252 G HA2 -0.154 3.806 3.960 0.000 0.000 0.684 252 G HA3 -0.154 3.806 3.960 0.000 0.000 0.684 252 G C -0.914 174.041 174.900 0.091 0.000 1.309 252 G CA -0.733 44.406 45.100 0.065 0.000 0.950 252 G HN 0.096 nan 8.290 nan 0.000 0.587 253 M N 1.954 121.661 119.600 0.179 0.000 2.974 253 M HA 0.651 5.131 4.480 0.000 0.000 0.301 253 M C 0.098 176.451 176.300 0.087 0.000 1.409 253 M CA -0.545 54.895 55.300 0.233 0.000 1.515 253 M CB -0.527 32.210 32.600 0.228 0.000 1.163 253 M HN 0.593 nan 8.290 nan 0.000 0.520 254 S N 4.060 119.773 115.700 0.022 0.000 2.638 254 S HA 0.762 5.232 4.470 0.000 0.000 0.298 254 S C -0.387 174.171 174.600 -0.070 0.000 1.111 254 S CA -0.727 57.447 58.200 -0.044 0.000 1.027 254 S CB 1.355 64.498 63.200 -0.094 0.000 1.064 254 S HN 0.652 nan 8.310 nan 0.000 0.525 255 I N 1.649 122.146 120.570 -0.122 0.000 2.447 255 I HA 0.664 4.835 4.170 0.000 0.000 0.287 255 I C 0.427 176.418 176.117 -0.211 0.000 1.023 255 I CA 0.064 61.259 61.300 -0.175 0.000 1.083 255 I CB 1.487 39.345 38.000 -0.237 0.000 1.245 255 I HN 0.925 nan 8.210 nan 0.000 0.434 256 G N 3.443 112.135 108.800 -0.179 0.000 2.434 256 G HA2 -0.155 3.805 3.960 0.000 0.000 0.671 256 G HA3 -0.155 3.805 3.960 0.000 0.000 0.671 256 G C 0.104 174.931 174.900 -0.121 0.000 1.280 256 G CA -0.259 44.750 45.100 -0.151 0.000 0.975 256 G HN 0.443 nan 8.290 nan 0.000 0.510 257 S N -0.026 115.627 115.700 -0.079 0.000 2.489 257 S HA 0.084 4.555 4.470 0.000 0.000 0.228 257 S C 0.803 175.375 174.600 -0.047 0.000 0.995 257 S CA 1.476 59.657 58.200 -0.032 0.000 0.934 257 S CB -0.061 63.167 63.200 0.046 0.000 0.771 257 S HN 0.537 nan 8.310 nan 0.000 0.522 258 E N 2.249 122.356 120.200 -0.154 0.000 2.104 258 E HA 0.135 4.485 4.350 0.000 0.000 0.278 258 E C 0.383 176.851 176.600 -0.220 0.000 1.127 258 E CA 0.032 56.267 56.400 -0.275 0.000 0.897 258 E CB 0.317 29.588 29.700 -0.716 0.000 1.043 258 E HN 0.229 nan 8.360 nan 0.000 0.410 259 T N -0.013 114.486 114.554 -0.092 0.000 3.374 259 T HA 0.210 4.560 4.350 0.000 0.000 0.267 259 T C 0.266 174.953 174.700 -0.022 0.000 0.996 259 T CA -0.725 61.337 62.100 -0.063 0.000 0.977 259 T CB -0.012 68.879 68.868 0.038 0.000 1.149 259 T HN 0.185 nan 8.240 nan 0.000 0.517 260 M N 2.545 122.115 119.600 -0.050 0.000 3.706 260 M HA 0.376 4.856 4.480 0.000 0.000 0.204 260 M C 1.063 177.373 176.300 0.017 0.000 1.455 260 M CA 0.016 55.319 55.300 0.005 0.000 1.659 260 M CB -1.160 31.451 32.600 0.020 0.000 1.076 260 M HN 0.787 nan 8.290 nan 0.000 0.577 261 G N 0.875 109.649 108.800 -0.044 0.000 2.943 261 G HA2 -0.042 3.918 3.960 0.000 0.000 0.250 261 G HA3 -0.042 3.918 3.960 0.000 0.000 0.250 261 G C -0.960 173.828 174.900 -0.188 0.000 0.996 261 G CA -0.879 44.175 45.100 -0.077 0.000 1.248 261 G HN 0.395 nan 8.290 nan 0.000 0.589 262 V N 2.663 122.291 119.914 -0.476 0.000 2.378 262 V HA 0.738 4.858 4.120 0.000 0.000 0.288 262 V C -0.339 175.437 176.094 -0.530 0.000 1.016 262 V CA -0.697 61.401 62.300 -0.337 0.000 0.840 262 V CB 1.006 32.663 31.823 -0.277 0.000 0.994 262 V HN 0.513 nan 8.190 nan 0.000 0.431 263 Y N 2.429 122.697 120.300 -0.053 0.000 2.512 263 Y HA 0.486 5.036 4.550 0.000 0.000 0.348 263 Y C 0.673 176.535 175.900 -0.065 0.000 0.990 263 Y CA -1.330 56.738 58.100 -0.054 0.000 1.033 263 Y CB 1.411 39.855 38.460 -0.026 0.000 1.259 263 Y HN 0.689 nan 8.280 nan 0.000 0.461 264 N N 0.581 119.326 118.700 0.075 0.000 2.641 264 N HA -0.152 4.588 4.740 0.000 0.000 0.267 264 N C -1.996 173.482 175.510 -0.054 0.000 1.087 264 N CA 0.301 53.353 53.050 0.002 0.000 0.731 264 N CB -0.826 37.681 38.487 0.034 0.000 0.886 264 N HN 0.417 nan 8.380 nan 0.000 0.547 265 V N 1.709 121.546 119.914 -0.129 0.000 2.370 265 V HA 0.466 4.586 4.120 0.000 0.000 0.283 265 V C 0.575 176.517 176.094 -0.252 0.000 1.023 265 V CA -0.394 61.799 62.300 -0.178 0.000 0.857 265 V CB 1.835 33.525 31.823 -0.222 0.000 0.985 265 V HN 0.389 nan 8.190 nan 0.000 0.443 266 T N 4.793 119.224 114.554 -0.205 0.000 2.791 266 T HA 0.523 4.873 4.350 0.000 0.000 0.288 266 T C -0.363 174.203 174.700 -0.223 0.000 0.999 266 T CA -0.335 61.632 62.100 -0.222 0.000 0.952 266 T CB 1.354 70.129 68.868 -0.154 0.000 0.938 266 T HN 0.332 nan 8.240 nan 0.000 0.444 267 V N 3.735 123.493 119.914 -0.261 0.000 2.384 267 V HA 0.594 4.714 4.120 0.000 0.000 0.287 267 V C -0.484 175.510 176.094 -0.167 0.000 1.020 267 V CA -0.703 61.483 62.300 -0.189 0.000 0.850 267 V CB 1.591 33.368 31.823 -0.077 0.000 0.987 267 V HN 0.883 nan 8.190 nan 0.000 0.436 268 D N 3.178 123.445 120.400 -0.222 0.000 2.934 268 D HA 0.457 5.097 4.640 0.000 0.000 0.230 268 D C -0.717 175.401 176.300 -0.303 0.000 1.204 268 D CA -0.123 53.744 54.000 -0.222 0.000 0.873 268 D CB 1.677 42.344 40.800 -0.223 0.000 1.645 268 D HN 0.594 nan 8.370 nan 0.000 0.502 269 D N 2.298 122.576 120.400 -0.205 0.000 3.357 269 D HA -0.186 4.454 4.640 0.000 0.000 0.238 269 D C -1.901 174.264 176.300 -0.224 0.000 1.126 269 D CA 0.418 54.314 54.000 -0.174 0.000 0.984 269 D CB -0.701 40.023 40.800 -0.128 0.000 0.925 269 D HN 0.302 nan 8.370 nan 0.000 0.414 270 L N 2.175 123.276 121.223 -0.204 0.000 2.372 270 L HA 0.575 4.915 4.340 0.000 0.000 0.274 270 L C -0.744 176.000 176.870 -0.209 0.000 0.988 270 L CA -0.578 54.092 54.840 -0.284 0.000 0.833 270 L CB 1.533 43.373 42.059 -0.367 0.000 1.236 270 L HN 0.118 nan 8.230 nan 0.000 0.410 271 K N 5.580 125.869 120.400 -0.186 0.000 2.213 271 K HA 0.700 5.021 4.320 0.000 0.000 0.270 271 K C -0.961 175.584 176.600 -0.093 0.000 1.002 271 K CA 0.008 56.231 56.287 -0.106 0.000 0.868 271 K CB 1.412 33.877 32.500 -0.058 0.000 1.093 271 K HN 0.609 nan 8.250 nan 0.000 0.454 272 M N 2.545 122.110 119.600 -0.059 0.000 2.253 272 M HA 0.349 4.829 4.480 0.000 0.000 0.314 272 M C -0.747 175.556 176.300 0.005 0.000 1.019 272 M CA -0.796 54.500 55.300 -0.007 0.000 0.932 272 M CB 1.868 34.460 32.600 -0.013 0.000 1.606 272 M HN 0.379 nan 8.290 nan 0.000 0.430 273 N N 1.433 120.149 118.700 0.027 0.000 2.519 273 N HA 0.456 5.196 4.740 0.000 0.000 0.286 273 N C 0.347 175.868 175.510 0.018 0.000 1.079 273 N CA 0.826 53.885 53.050 0.015 0.000 0.878 273 N CB 1.685 40.180 38.487 0.013 0.000 1.375 273 N HN 0.925 nan 8.380 nan 0.000 0.514 274 G N 1.951 110.756 108.800 0.009 0.000 2.199 274 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 274 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 274 G C 0.106 175.014 174.900 0.013 0.000 0.982 274 G CA 0.591 45.695 45.100 0.007 0.000 0.632 274 G HN 0.639 nan 8.290 nan 0.000 0.529 275 T N 1.349 115.918 114.554 0.026 0.000 2.934 275 T HA 0.351 4.702 4.350 0.000 0.000 0.306 275 T C 1.906 176.621 174.700 0.025 0.000 1.042 275 T CA 1.041 63.163 62.100 0.037 0.000 1.145 275 T CB 1.456 70.364 68.868 0.067 0.000 0.982 275 T HN 0.920 nan 8.240 nan 0.000 0.544 276 T N 1.038 115.617 114.554 0.042 0.000 2.904 276 T HA -0.056 4.295 4.350 0.000 0.000 0.267 276 T C 0.626 175.315 174.700 -0.018 0.000 1.059 276 T CA 0.485 62.593 62.100 0.012 0.000 1.137 276 T CB -0.077 68.800 68.868 0.016 0.000 0.879 276 T HN 0.526 nan 8.240 nan 0.000 0.467 277 N N 0.309 119.004 118.700 -0.008 0.000 2.272 277 N HA 0.534 5.275 4.740 0.000 0.000 0.305 277 N C 0.650 176.148 175.510 -0.020 0.000 1.103 277 N CA -0.153 52.876 53.050 -0.034 0.000 0.791 277 N CB 1.951 40.410 38.487 -0.047 0.000 1.356 277 N HN 0.324 nan 8.380 nan 0.000 0.486 278 G N 0.589 109.357 108.800 -0.053 0.000 2.568 278 G HA2 0.252 4.212 3.960 0.000 0.000 0.212 278 G HA3 0.252 4.212 3.960 0.000 0.000 0.212 278 G C -0.055 174.809 174.900 -0.061 0.000 1.821 278 G CA -0.065 45.003 45.100 -0.054 0.000 0.904 278 G HN 0.394 nan 8.290 nan 0.000 0.566 279 L N 1.062 122.207 121.223 -0.130 0.000 2.257 279 L HA 0.601 4.941 4.340 0.000 0.000 0.290 279 L C 0.061 176.849 176.870 -0.136 0.000 1.044 279 L CA -0.427 54.287 54.840 -0.209 0.000 0.810 279 L CB 1.496 43.258 42.059 -0.495 0.000 1.193 279 L HN 0.249 nan 8.230 nan 0.000 0.425 280 R N 4.096 124.549 120.500 -0.079 0.000 2.628 280 R HA 0.721 5.061 4.340 0.000 0.000 0.288 280 R C -1.462 174.791 176.300 -0.077 0.000 0.980 280 R CA -0.536 55.524 56.100 -0.067 0.000 0.891 280 R CB 1.801 32.046 30.300 -0.092 0.000 1.188 280 R HN 0.608 nan 8.270 nan 0.000 0.450 281 I N 5.163 125.677 120.570 -0.094 0.000 2.439 281 I HA 0.339 4.509 4.170 0.000 0.000 0.283 281 I C -0.797 175.225 176.117 -0.157 0.000 1.023 281 I CA -0.715 60.433 61.300 -0.253 0.000 1.100 281 I CB 1.686 39.420 38.000 -0.444 0.000 1.238 281 I HN 0.591 nan 8.210 nan 0.000 0.445 282 K N 3.932 124.239 120.400 -0.154 0.000 2.435 282 K HA 0.894 5.214 4.320 0.000 0.000 0.251 282 K C -1.021 175.674 176.600 0.158 0.000 0.954 282 K CA -0.699 55.606 56.287 0.030 0.000 0.820 282 K CB 2.835 35.170 32.500 -0.274 0.000 1.292 282 K HN 0.420 nan 8.250 nan 0.000 0.436 283 S N -0.082 115.809 115.700 0.319 0.000 2.694 283 S HA 0.450 4.920 4.470 0.000 0.000 0.273 283 S C -2.105 172.625 174.600 0.216 0.000 1.180 283 S CA -0.360 58.007 58.200 0.278 0.000 0.864 283 S CB 1.193 64.657 63.200 0.439 0.000 1.198 283 S HN 1.009 nan 8.310 nan 0.000 0.499 284 D N -0.327 120.159 120.400 0.143 0.000 2.759 284 D HA 0.438 5.078 4.640 0.000 0.000 0.321 284 D C -0.192 176.135 176.300 0.045 0.000 1.267 284 D CA -0.702 53.353 54.000 0.091 0.000 0.933 284 D CB 0.391 41.251 40.800 0.100 0.000 1.431 284 D HN 0.327 nan 8.370 nan 0.000 0.504 285 K N -0.559 119.856 120.400 0.024 0.000 2.362 285 K HA -0.040 4.280 4.320 0.000 0.000 0.200 285 K C 1.537 178.149 176.600 0.019 0.000 1.046 285 K CA 1.228 57.520 56.287 0.008 0.000 0.952 285 K CB -0.114 32.387 32.500 0.000 0.000 0.753 285 K HN 0.464 nan 8.250 nan 0.000 0.466 286 S N -0.616 115.104 115.700 0.034 0.000 2.501 286 S HA 0.108 4.579 4.470 0.000 0.000 0.220 286 S C 1.363 175.988 174.600 0.041 0.000 0.997 286 S CA 0.360 58.583 58.200 0.038 0.000 0.919 286 S CB 0.615 63.842 63.200 0.045 0.000 0.778 286 S HN 0.175 nan 8.310 nan 0.000 0.523 287 A N 0.125 122.972 122.820 0.044 0.000 2.674 287 A HA 0.796 5.116 4.320 0.000 0.000 0.274 287 A C 0.547 178.162 177.584 0.051 0.000 1.065 287 A CA 0.091 52.148 52.037 0.034 0.000 0.978 287 A CB -0.096 18.912 19.000 0.012 0.000 1.242 287 A HN 0.706 nan 8.150 nan 0.000 0.583 288 A N 0.054 122.915 122.820 0.069 0.000 2.401 288 A HA 0.676 4.996 4.320 0.000 0.000 0.259 288 A C 0.741 178.384 177.584 0.099 0.000 1.103 288 A CA 0.602 52.707 52.037 0.114 0.000 0.789 288 A CB 0.186 19.199 19.000 0.020 0.000 1.035 288 A HN 1.307 nan 8.150 nan 0.000 0.491 289 G N -0.283 108.629 108.800 0.186 0.000 2.896 289 G HA2 0.495 4.455 3.960 0.000 0.000 0.247 289 G HA3 0.495 4.455 3.960 0.000 0.000 0.247 289 G C -1.009 174.018 174.900 0.212 0.000 1.187 289 G CA -0.252 44.927 45.100 0.132 0.000 0.837 289 G HN 0.877 nan 8.290 nan 0.000 0.559 290 V N 0.572 120.551 119.914 0.108 0.000 2.530 290 V HA 0.473 4.593 4.120 0.000 0.000 0.282 290 V C -0.215 175.806 176.094 -0.121 0.000 1.048 290 V CA -0.248 62.089 62.300 0.061 0.000 0.997 290 V CB 1.056 32.882 31.823 0.006 0.000 0.987 290 V HN 0.412 nan 8.190 nan 0.000 0.477 291 V N 5.053 124.929 119.914 -0.062 0.000 2.409 291 V HA 0.474 4.594 4.120 0.000 0.000 0.290 291 V C -0.384 175.579 176.094 -0.218 0.000 1.017 291 V CA -0.555 61.542 62.300 -0.337 0.000 0.841 291 V CB 1.597 33.006 31.823 -0.690 0.000 1.003 291 V HN 0.988 nan 8.190 nan 0.000 0.426 292 N N 2.964 121.488 118.700 -0.293 0.000 2.310 292 N HA 0.640 5.381 4.740 0.000 0.000 0.292 292 N C -0.075 175.408 175.510 -0.046 0.000 1.049 292 N CA 0.559 53.556 53.050 -0.088 0.000 0.849 292 N CB 2.068 40.588 38.487 0.054 0.000 1.532 292 N HN 1.022 nan 8.380 nan 0.000 0.479 293 G N 1.267 110.041 108.800 -0.044 0.000 2.546 293 G HA2 -0.131 3.829 3.960 0.000 0.000 0.285 293 G HA3 -0.131 3.829 3.960 0.000 0.000 0.285 293 G C -1.045 173.767 174.900 -0.146 0.000 1.105 293 G CA 0.077 45.142 45.100 -0.059 0.000 1.189 293 G HN 0.600 nan 8.290 nan 0.000 0.534 294 V N 2.697 122.478 119.914 -0.221 0.000 2.409 294 V HA 0.793 4.914 4.120 0.000 0.000 0.291 294 V C 0.485 176.283 176.094 -0.492 0.000 1.020 294 V CA -0.686 61.376 62.300 -0.397 0.000 0.848 294 V CB 1.687 33.237 31.823 -0.455 0.000 0.990 294 V HN 0.840 nan 8.190 nan 0.000 0.430 295 R N 3.920 124.082 120.500 -0.564 0.000 2.502 295 R HA 0.641 4.981 4.340 0.000 0.000 0.300 295 R C -2.030 173.938 176.300 -0.554 0.000 0.984 295 R CA -0.724 55.099 56.100 -0.461 0.000 0.882 295 R CB 1.348 31.504 30.300 -0.239 0.000 1.180 295 R HN 0.539 nan 8.270 nan 0.000 0.444 296 Y N 1.269 121.390 120.300 -0.299 0.000 2.335 296 Y HA 0.478 5.028 4.550 0.000 0.000 0.338 296 Y C 0.160 175.992 175.900 -0.114 0.000 0.977 296 Y CA -0.540 57.422 58.100 -0.230 0.000 1.114 296 Y CB 2.390 40.682 38.460 -0.281 0.000 1.182 296 Y HN 0.824 nan 8.280 nan 0.000 0.463 297 S N 1.576 117.301 115.700 0.042 0.000 2.541 297 S HA 0.459 4.929 4.470 0.000 0.000 0.271 297 S C -0.653 173.942 174.600 -0.008 0.000 1.133 297 S CA -1.094 57.119 58.200 0.022 0.000 0.876 297 S CB 1.639 64.832 63.200 -0.013 0.000 1.105 297 S HN 0.741 nan 8.310 nan 0.000 0.470 298 N N 0.153 118.855 118.700 0.003 0.000 2.727 298 N HA -0.140 4.600 4.740 0.000 0.000 0.251 298 N C -1.008 174.480 175.510 -0.036 0.000 1.040 298 N CA 0.712 53.752 53.050 -0.016 0.000 0.712 298 N CB -1.452 37.018 38.487 -0.028 0.000 0.912 298 N HN 0.759 nan 8.380 nan 0.000 0.545 299 V N 0.996 120.897 119.914 -0.021 0.000 2.370 299 V HA 0.519 4.639 4.120 0.000 0.000 0.283 299 V C 0.480 176.549 176.094 -0.043 0.000 1.023 299 V CA -0.807 61.465 62.300 -0.047 0.000 0.857 299 V CB 1.930 33.733 31.823 -0.035 0.000 0.985 299 V HN 0.076 nan 8.190 nan 0.000 0.443 300 V N 6.647 126.527 119.914 -0.056 0.000 2.409 300 V HA 0.533 4.653 4.120 0.000 0.000 0.291 300 V C -0.101 175.963 176.094 -0.050 0.000 1.020 300 V CA -0.346 61.928 62.300 -0.043 0.000 0.848 300 V CB 1.542 33.345 31.823 -0.033 0.000 0.990 300 V HN 0.848 nan 8.190 nan 0.000 0.430 301 M N 4.933 124.505 119.600 -0.047 0.000 2.456 301 M HA 0.619 5.099 4.480 0.000 0.000 0.324 301 M C -0.694 175.583 176.300 -0.037 0.000 1.124 301 M CA -0.540 54.733 55.300 -0.046 0.000 0.959 301 M CB 2.444 35.008 32.600 -0.060 0.000 1.692 301 M HN 0.419 nan 8.290 nan 0.000 0.444 302 K N 2.206 122.589 120.400 -0.028 0.000 2.507 302 K HA 0.381 4.702 4.320 0.000 0.000 0.251 302 K C -0.822 175.767 176.600 -0.019 0.000 0.943 302 K CA -0.855 55.419 56.287 -0.022 0.000 0.794 302 K CB 1.558 34.049 32.500 -0.014 0.000 1.188 302 K HN 0.721 nan 8.250 nan 0.000 0.428 303 N N 0.206 118.892 118.700 -0.023 0.000 2.740 303 N HA -0.142 4.599 4.740 0.000 0.000 0.248 303 N C -1.060 174.437 175.510 -0.022 0.000 1.062 303 N CA 0.577 53.615 53.050 -0.020 0.000 0.704 303 N CB -1.107 37.373 38.487 -0.012 0.000 0.968 303 N HN 0.233 nan 8.380 nan 0.000 0.547 304 V N 0.352 120.245 119.914 -0.034 0.000 2.328 304 V HA 0.504 4.625 4.120 0.000 0.000 0.278 304 V C 1.590 177.650 176.094 -0.057 0.000 1.021 304 V CA 0.041 62.317 62.300 -0.040 0.000 0.838 304 V CB 1.357 33.152 31.823 -0.046 0.000 0.999 304 V HN 0.390 nan 8.190 nan 0.000 0.447 305 A N 4.913 127.702 122.820 -0.050 0.000 1.908 305 A HA -0.065 4.255 4.320 0.000 0.000 0.218 305 A C 1.212 178.745 177.584 -0.085 0.000 1.181 305 A CA 1.372 53.373 52.037 -0.060 0.000 0.627 305 A CB -0.037 18.935 19.000 -0.047 0.000 0.818 305 A HN 0.683 nan 8.150 nan 0.000 0.445 306 K N -0.473 119.874 120.400 -0.089 0.000 2.624 306 K HA 0.234 4.554 4.320 0.000 0.000 0.200 306 K C -2.346 174.174 176.600 -0.133 0.000 1.036 306 K CA -1.739 54.480 56.287 -0.115 0.000 1.029 306 K CB 1.836 34.283 32.500 -0.087 0.000 1.317 306 K HN 0.169 nan 8.250 nan 0.000 0.555 307 P HA -0.118 nan 4.420 nan 0.000 0.217 307 P C 0.134 177.309 177.300 -0.209 0.000 1.150 307 P CA 1.080 64.071 63.100 -0.181 0.000 0.832 307 P CB 0.503 32.076 31.700 -0.212 0.000 0.787 308 I N -0.511 119.899 120.570 -0.267 0.000 2.447 308 I HA 0.264 4.434 4.170 0.000 0.000 0.287 308 I C -0.861 175.146 176.117 -0.183 0.000 1.023 308 I CA -0.963 60.175 61.300 -0.271 0.000 1.083 308 I CB 2.960 40.674 38.000 -0.477 0.000 1.245 308 I HN -0.391 nan 8.210 nan 0.000 0.434 309 V N 7.547 127.404 119.914 -0.094 0.000 2.482 309 V HA 0.473 4.594 4.120 0.000 0.000 0.295 309 V C -0.278 175.838 176.094 0.036 0.000 1.026 309 V CA -0.337 61.944 62.300 -0.032 0.000 0.856 309 V CB 2.175 33.979 31.823 -0.031 0.000 1.001 309 V HN 0.502 nan 8.190 nan 0.000 0.424 310 I N 4.031 124.660 120.570 0.099 0.000 2.495 310 I HA 0.440 4.610 4.170 0.000 0.000 0.277 310 I C -1.103 175.163 176.117 0.248 0.000 1.045 310 I CA -0.075 61.350 61.300 0.209 0.000 1.135 310 I CB 1.504 39.666 38.000 0.271 0.000 1.241 310 I HN 0.503 nan 8.210 nan 0.000 0.469 311 D N 3.909 124.480 120.400 0.285 0.000 2.549 311 D HA 0.198 4.838 4.640 0.000 0.000 0.251 311 D C 0.983 177.468 176.300 0.308 0.000 1.153 311 D CA -0.242 53.908 54.000 0.251 0.000 0.861 311 D CB 1.945 42.882 40.800 0.228 0.000 1.207 311 D HN 0.554 nan 8.370 nan 0.000 0.543 312 T N -0.326 114.302 114.554 0.124 0.000 3.100 312 T HA 0.064 4.414 4.350 0.000 0.000 0.253 312 T C 1.058 175.769 174.700 0.018 0.000 1.118 312 T CA 0.285 62.348 62.100 -0.061 0.000 1.058 312 T CB -0.114 68.533 68.868 -0.368 0.000 0.953 312 T HN 0.196 nan 8.240 nan 0.000 0.515 313 V N -1.305 118.654 119.914 0.075 0.000 2.647 313 V HA 0.471 4.592 4.120 0.000 0.000 0.305 313 V C 1.047 177.209 176.094 0.112 0.000 1.162 313 V CA -1.337 61.003 62.300 0.067 0.000 1.248 313 V CB -1.063 30.770 31.823 0.017 0.000 1.508 313 V HN 0.213 nan 8.190 nan 0.000 0.647 314 Y N 2.518 122.845 120.300 0.044 0.000 2.053 314 Y HA -0.078 4.473 4.550 0.000 0.000 0.277 314 Y C 1.154 177.067 175.900 0.022 0.000 1.159 314 Y CA 2.159 60.282 58.100 0.037 0.000 1.125 314 Y CB 0.286 38.777 38.460 0.052 0.000 0.969 314 Y HN 0.586 nan 8.280 nan 0.000 0.492 315 E N -0.231 119.958 120.200 -0.018 0.000 2.263 315 E HA 0.275 4.625 4.350 0.000 0.000 0.264 315 E C -1.042 175.546 176.600 -0.019 0.000 0.923 315 E CA -1.146 55.195 56.400 -0.098 0.000 0.802 315 E CB 1.382 31.055 29.700 -0.045 0.000 1.228 315 E HN 0.120 nan 8.360 nan 0.000 0.417 316 K N 1.619 121.999 120.400 -0.033 0.000 2.266 316 K HA 0.436 4.756 4.320 0.000 0.000 0.274 316 K C -0.722 175.878 176.600 0.000 0.000 1.090 316 K CA -0.472 55.807 56.287 -0.013 0.000 0.925 316 K CB 0.734 33.222 32.500 -0.021 0.000 1.225 316 K HN 0.161 nan 8.250 nan 0.000 0.458 317 K N 2.174 122.581 120.400 0.013 0.000 2.385 317 K HA 0.171 4.492 4.320 0.000 0.000 0.248 317 K C -0.897 175.713 176.600 0.016 0.000 0.955 317 K CA -0.993 55.306 56.287 0.019 0.000 0.816 317 K CB 2.008 34.528 32.500 0.035 0.000 1.250 317 K HN 0.708 nan 8.250 nan 0.000 0.434 318 E N 0.385 120.594 120.200 0.015 0.000 2.373 318 E HA 0.627 4.978 4.350 0.000 0.000 0.263 318 E C 0.178 176.787 176.600 0.015 0.000 1.073 318 E CA -0.995 55.412 56.400 0.012 0.000 0.894 318 E CB 0.986 30.692 29.700 0.010 0.000 1.008 318 E HN 0.665 nan 8.360 nan 0.000 0.420 319 G N 0.031 108.837 108.800 0.010 0.000 2.350 319 G HA2 0.183 4.143 3.960 0.000 0.000 0.304 319 G HA3 0.183 4.143 3.960 0.000 0.000 0.304 319 G C -0.202 174.700 174.900 0.004 0.000 1.421 319 G CA -0.245 44.861 45.100 0.011 0.000 0.934 319 G HN 0.599 nan 8.290 nan 0.000 0.632 320 S N -0.708 114.994 115.700 0.003 0.000 2.559 320 S HA 0.244 4.714 4.470 0.000 0.000 0.226 320 S C 0.425 175.020 174.600 -0.007 0.000 1.000 320 S CA -0.406 57.792 58.200 -0.003 0.000 0.948 320 S CB 0.064 63.264 63.200 -0.000 0.000 0.870 320 S HN 0.570 nan 8.310 nan 0.000 0.497 321 N N 2.097 120.795 118.700 -0.003 0.000 2.454 321 N HA 0.193 4.934 4.740 0.000 0.000 0.260 321 N C -0.916 174.575 175.510 -0.032 0.000 1.218 321 N CA 0.318 53.365 53.050 -0.005 0.000 0.904 321 N CB 1.240 39.734 38.487 0.011 0.000 1.065 321 N HN 0.101 nan 8.380 nan 0.000 0.462 322 V N 4.585 124.473 119.914 -0.044 0.000 2.495 322 V HA 0.333 4.454 4.120 0.000 0.000 0.298 322 V C -1.976 174.039 176.094 -0.133 0.000 1.031 322 V CA -1.634 60.611 62.300 -0.092 0.000 0.871 322 V CB 1.987 33.766 31.823 -0.074 0.000 0.988 322 V HN 0.579 nan 8.190 nan 0.000 0.432 323 P HA 0.232 nan 4.420 nan 0.000 0.276 323 P C -1.052 176.005 177.300 -0.404 0.000 1.235 323 P CA -0.052 62.734 63.100 -0.523 0.000 0.772 323 P CB 1.081 32.037 31.700 -1.240 0.000 0.871 324 D N 4.059 124.377 120.400 -0.137 0.000 2.456 324 D HA 0.207 4.847 4.640 0.000 0.000 0.287 324 D C -1.260 175.192 176.300 0.252 0.000 1.186 324 D CA -0.362 53.650 54.000 0.021 0.000 0.916 324 D CB -0.023 40.808 40.800 0.052 0.000 1.029 324 D HN 0.122 nan 8.370 nan 0.000 0.498 325 W N 2.433 123.722 121.300 -0.018 0.000 2.349 325 W HA 0.514 5.174 4.660 0.000 0.000 0.309 325 W C 0.290 176.806 176.519 -0.004 0.000 1.083 325 W CA -1.253 56.078 57.345 -0.023 0.000 1.224 325 W CB 0.711 30.165 29.460 -0.010 0.000 1.256 325 W HN 0.199 nan 8.180 nan 0.000 0.461 326 S N 0.420 116.231 115.700 0.185 0.000 2.671 326 S HA 0.460 4.930 4.470 0.000 0.000 0.277 326 S C -0.580 174.059 174.600 0.064 0.000 1.165 326 S CA -0.783 57.487 58.200 0.117 0.000 0.822 326 S CB 2.002 65.259 63.200 0.095 0.000 1.150 326 S HN 0.464 nan 8.310 nan 0.000 0.479 327 D N -0.160 120.273 120.400 0.054 0.000 2.812 327 D HA -0.164 4.476 4.640 0.000 0.000 0.237 327 D C -1.042 175.251 176.300 -0.013 0.000 1.162 327 D CA 0.771 54.785 54.000 0.023 0.000 0.740 327 D CB -1.611 39.199 40.800 0.016 0.000 1.000 327 D HN 0.643 nan 8.370 nan 0.000 0.416 328 I N 1.290 121.870 120.570 0.016 0.000 2.382 328 I HA 0.328 4.498 4.170 0.000 0.000 0.285 328 I C 0.606 176.728 176.117 0.009 0.000 1.007 328 I CA -0.471 60.816 61.300 -0.022 0.000 1.142 328 I CB 1.744 39.783 38.000 0.066 0.000 1.289 328 I HN 0.189 nan 8.210 nan 0.000 0.453 329 T N 2.302 116.792 114.554 -0.107 0.000 2.863 329 T HA 0.704 5.054 4.350 0.000 0.000 0.285 329 T C -0.788 173.856 174.700 -0.093 0.000 1.009 329 T CA -0.649 61.446 62.100 -0.008 0.000 0.989 329 T CB 1.492 70.356 68.868 -0.006 0.000 1.004 329 T HN 0.121 nan 8.240 nan 0.000 0.455 330 F N 1.206 121.241 119.950 0.141 0.000 2.493 330 F HA 0.695 5.222 4.527 0.000 0.000 0.329 330 F C 0.260 176.111 175.800 0.084 0.000 1.126 330 F CA -0.888 57.200 58.000 0.146 0.000 0.937 330 F CB 2.332 41.394 39.000 0.103 0.000 1.146 330 F HN 0.627 nan 8.300 nan 0.000 0.442 331 K N 2.481 123.010 120.400 0.215 0.000 2.482 331 K HA 0.346 4.666 4.320 0.000 0.000 0.251 331 K C -1.279 175.380 176.600 0.097 0.000 0.936 331 K CA -0.528 55.836 56.287 0.128 0.000 0.791 331 K CB 1.169 33.714 32.500 0.074 0.000 1.213 331 K HN 0.604 nan 8.250 nan 0.000 0.428 332 D N 1.571 122.017 120.400 0.077 0.000 2.812 332 D HA -0.131 4.509 4.640 0.000 0.000 0.237 332 D C -1.121 175.209 176.300 0.050 0.000 1.162 332 D CA 0.759 54.790 54.000 0.051 0.000 0.740 332 D CB -0.766 40.054 40.800 0.033 0.000 1.000 332 D HN 0.150 nan 8.370 nan 0.000 0.416 333 V N 1.041 120.992 119.914 0.061 0.000 2.409 333 V HA 0.471 4.591 4.120 0.000 0.000 0.291 333 V C 0.586 176.685 176.094 0.008 0.000 1.020 333 V CA -0.241 62.084 62.300 0.041 0.000 0.848 333 V CB 2.300 34.168 31.823 0.076 0.000 0.990 333 V HN 0.175 nan 8.190 nan 0.000 0.430 334 T N 3.049 117.597 114.554 -0.011 0.000 2.841 334 T HA 0.466 4.816 4.350 0.000 0.000 0.283 334 T C -0.363 174.312 174.700 -0.041 0.000 1.000 334 T CA -0.509 61.579 62.100 -0.020 0.000 0.977 334 T CB 1.697 70.558 68.868 -0.011 0.000 0.979 334 T HN 0.553 nan 8.240 nan 0.000 0.446 335 S N 1.345 117.015 115.700 -0.050 0.000 2.640 335 S HA 0.264 4.734 4.470 0.000 0.000 0.320 335 S C 0.739 175.311 174.600 -0.046 0.000 1.097 335 S CA -0.667 57.495 58.200 -0.063 0.000 1.092 335 S CB 0.819 63.959 63.200 -0.100 0.000 0.988 335 S HN 0.729 nan 8.310 nan 0.000 0.470 336 E N 1.925 122.103 120.200 -0.037 0.000 2.358 336 E HA 0.022 4.372 4.350 0.000 0.000 0.195 336 E C 0.631 177.215 176.600 -0.027 0.000 1.010 336 E CA 0.593 56.977 56.400 -0.026 0.000 0.856 336 E CB 0.339 30.027 29.700 -0.020 0.000 0.795 336 E HN 0.779 nan 8.360 nan 0.000 0.504 337 T N -1.869 112.664 114.554 -0.036 0.000 2.930 337 T HA 0.294 4.644 4.350 0.000 0.000 0.290 337 T C -0.316 174.356 174.700 -0.046 0.000 1.052 337 T CA -1.092 60.987 62.100 -0.034 0.000 1.017 337 T CB 2.104 70.954 68.868 -0.030 0.000 1.137 337 T HN -0.169 nan 8.240 nan 0.000 0.511 338 K N 0.453 120.829 120.400 -0.040 0.000 2.472 338 K HA 0.439 4.759 4.320 0.000 0.000 0.280 338 K C 0.216 176.777 176.600 -0.065 0.000 1.028 338 K CA 0.233 56.491 56.287 -0.048 0.000 1.045 338 K CB -0.496 31.985 32.500 -0.033 0.000 0.902 338 K HN 0.920 nan 8.250 nan 0.000 0.478 339 G N 1.545 110.289 108.800 -0.093 0.000 2.663 339 G HA2 0.474 4.434 3.960 0.000 0.000 0.299 339 G HA3 0.474 4.434 3.960 0.000 0.000 0.299 339 G C -1.734 173.073 174.900 -0.155 0.000 1.372 339 G CA -0.691 44.339 45.100 -0.116 0.000 0.781 339 G HN 0.445 nan 8.290 nan 0.000 0.491 340 V N 0.005 119.819 119.914 -0.167 0.000 2.540 340 V HA 0.556 4.676 4.120 0.000 0.000 0.302 340 V C -0.319 175.615 176.094 -0.266 0.000 1.035 340 V CA -0.684 61.500 62.300 -0.193 0.000 0.873 340 V CB 1.690 33.445 31.823 -0.113 0.000 0.992 340 V HN 0.559 nan 8.190 nan 0.000 0.428 341 V N 5.709 125.385 119.914 -0.397 0.000 2.370 341 V HA 0.408 4.528 4.120 0.000 0.000 0.279 341 V C -0.174 175.798 176.094 -0.204 0.000 1.029 341 V CA -0.418 61.614 62.300 -0.446 0.000 0.870 341 V CB 1.787 33.042 31.823 -0.948 0.000 0.984 341 V HN 0.612 nan 8.190 nan 0.000 0.451 342 V N 7.326 127.169 119.914 -0.119 0.000 2.357 342 V HA 0.478 4.598 4.120 0.000 0.000 0.284 342 V C -0.244 175.866 176.094 0.027 0.000 1.018 342 V CA -0.407 61.881 62.300 -0.020 0.000 0.841 342 V CB 1.449 33.271 31.823 -0.001 0.000 0.991 342 V HN 0.644 nan 8.190 nan 0.000 0.437 343 L N 5.006 126.272 121.223 0.073 0.000 2.401 343 L HA 0.560 4.900 4.340 0.000 0.000 0.263 343 L C -0.406 176.521 176.870 0.095 0.000 1.004 343 L CA -0.239 54.664 54.840 0.105 0.000 0.881 343 L CB 1.330 43.471 42.059 0.136 0.000 1.219 343 L HN 0.523 nan 8.230 nan 0.000 0.441 344 N N 1.961 120.719 118.700 0.097 0.000 2.483 344 N HA 0.414 5.154 4.740 0.000 0.000 0.267 344 N C 0.287 175.822 175.510 0.041 0.000 0.998 344 N CA -0.351 52.737 53.050 0.064 0.000 0.918 344 N CB 2.217 40.740 38.487 0.060 0.000 1.215 344 N HN 0.581 nan 8.380 nan 0.000 0.500 345 G N 2.088 110.891 108.800 0.006 0.000 3.805 345 G HA2 0.026 3.986 3.960 0.000 0.000 0.290 345 G HA3 0.026 3.986 3.960 0.000 0.000 0.290 345 G C 0.259 175.107 174.900 -0.087 0.000 1.077 345 G CA -0.326 44.740 45.100 -0.056 0.000 0.852 345 G HN 0.626 nan 8.290 nan 0.000 0.531 346 E N 0.730 120.892 120.200 -0.063 0.000 2.442 346 E HA -0.009 4.342 4.350 0.000 0.000 0.262 346 E C 0.617 177.157 176.600 -0.100 0.000 1.004 346 E CA 0.012 56.375 56.400 -0.062 0.000 0.928 346 E CB 0.240 29.918 29.700 -0.037 0.000 0.937 346 E HN 0.209 nan 8.360 nan 0.000 0.446 347 N N 0.018 118.665 118.700 -0.087 0.000 2.972 347 N HA -0.197 4.543 4.740 0.000 0.000 0.225 347 N C -0.989 174.440 175.510 -0.135 0.000 0.883 347 N CA 1.175 54.164 53.050 -0.101 0.000 1.010 347 N CB -1.448 36.976 38.487 -0.104 0.000 1.052 347 N HN 0.497 nan 8.380 nan 0.000 0.598 348 A N 1.136 123.862 122.820 -0.158 0.000 2.328 348 A HA 0.401 4.722 4.320 0.000 0.000 0.284 348 A C 1.432 178.959 177.584 -0.096 0.000 1.160 348 A CA -0.296 51.642 52.037 -0.166 0.000 0.818 348 A CB 0.726 19.608 19.000 -0.197 0.000 1.087 348 A HN 0.040 nan 8.150 nan 0.000 0.504 349 K N 1.530 121.884 120.400 -0.077 0.000 2.034 349 K HA -0.152 4.168 4.320 0.000 0.000 0.214 349 K C 0.301 176.880 176.600 -0.036 0.000 1.051 349 K CA 1.675 57.934 56.287 -0.047 0.000 0.931 349 K CB -0.334 32.145 32.500 -0.035 0.000 0.715 349 K HN 0.738 nan 8.250 nan 0.000 0.446 350 K N 0.214 120.595 120.400 -0.032 0.000 2.295 350 K HA 0.326 4.646 4.320 0.000 0.000 0.239 350 K C -2.649 173.940 176.600 -0.019 0.000 0.991 350 K CA -2.242 54.034 56.287 -0.018 0.000 0.845 350 K CB 1.018 33.514 32.500 -0.006 0.000 1.197 350 K HN -0.187 nan 8.250 nan 0.000 0.441 351 P HA 0.007 nan 4.420 nan 0.000 0.265 351 P C -0.605 176.706 177.300 0.019 0.000 1.193 351 P CA 0.250 63.352 63.100 0.003 0.000 0.765 351 P CB 0.223 31.929 31.700 0.009 0.000 0.823 352 I N 3.354 123.943 120.570 0.031 0.000 2.533 352 I HA 0.030 4.200 4.170 0.000 0.000 0.284 352 I C 1.101 177.273 176.117 0.092 0.000 1.109 352 I CA 0.086 61.429 61.300 0.073 0.000 1.412 352 I CB 0.255 38.322 38.000 0.113 0.000 1.396 352 I HN 0.187 nan 8.210 nan 0.000 0.543 353 E N 6.993 127.251 120.200 0.096 0.000 2.200 353 E HA 0.409 4.759 4.350 0.000 0.000 0.283 353 E C -0.669 176.007 176.600 0.127 0.000 1.015 353 E CA -0.422 56.033 56.400 0.092 0.000 0.819 353 E CB 2.032 31.773 29.700 0.070 0.000 1.081 353 E HN 0.395 nan 8.360 nan 0.000 0.397 354 V N -0.115 119.883 119.914 0.141 0.000 2.789 354 V HA 0.621 4.741 4.120 0.000 0.000 0.311 354 V C -0.097 176.105 176.094 0.181 0.000 1.073 354 V CA -0.852 61.568 62.300 0.200 0.000 0.921 354 V CB 2.023 34.015 31.823 0.282 0.000 1.009 354 V HN 0.472 nan 8.190 nan 0.000 0.426 355 T N 5.993 120.675 114.554 0.213 0.000 2.779 355 T HA 0.630 4.980 4.350 0.000 0.000 0.280 355 T C -0.283 174.572 174.700 0.257 0.000 0.987 355 T CA -0.266 61.940 62.100 0.176 0.000 0.966 355 T CB 0.934 69.874 68.868 0.121 0.000 0.933 355 T HN 0.710 nan 8.240 nan 0.000 0.442 356 M N 4.233 123.943 119.600 0.183 0.000 2.046 356 M HA 0.372 4.852 4.480 0.000 0.000 0.309 356 M C -0.422 175.953 176.300 0.125 0.000 0.935 356 M CA -0.632 54.780 55.300 0.186 0.000 0.915 356 M CB 1.465 34.141 32.600 0.126 0.000 1.474 356 M HN 0.259 nan 8.290 nan 0.000 0.415 357 K N 2.431 122.911 120.400 0.134 0.000 2.265 357 K HA 0.278 4.598 4.320 0.000 0.000 0.267 357 K C -0.008 176.642 176.600 0.084 0.000 0.994 357 K CA -0.698 55.642 56.287 0.088 0.000 0.860 357 K CB 1.052 33.596 32.500 0.074 0.000 1.099 357 K HN 0.617 nan 8.250 nan 0.000 0.448 358 N N 1.242 119.980 118.700 0.063 0.000 2.727 358 N HA -0.168 4.572 4.740 0.000 0.000 0.251 358 N C -1.421 174.128 175.510 0.065 0.000 1.040 358 N CA 0.300 53.382 53.050 0.055 0.000 0.712 358 N CB -0.849 37.665 38.487 0.044 0.000 0.912 358 N HN 0.317 nan 8.380 nan 0.000 0.545 359 V N 1.629 121.590 119.914 0.078 0.000 2.334 359 V HA 0.244 4.365 4.120 0.000 0.000 0.267 359 V C 0.571 176.713 176.094 0.079 0.000 1.040 359 V CA -0.354 61.993 62.300 0.077 0.000 0.866 359 V CB 1.171 33.050 31.823 0.093 0.000 1.019 359 V HN 0.173 nan 8.190 nan 0.000 0.468 360 K N 6.048 126.475 120.400 0.045 0.000 2.316 360 K HA 0.662 4.982 4.320 0.000 0.000 0.267 360 K C -0.910 175.700 176.600 0.017 0.000 1.025 360 K CA -0.188 56.125 56.287 0.043 0.000 0.896 360 K CB 1.327 33.843 32.500 0.027 0.000 1.124 360 K HN 0.536 nan 8.250 nan 0.000 0.451 361 L N 1.187 122.433 121.223 0.038 0.000 2.322 361 L HA 0.437 4.777 4.340 0.000 0.000 0.269 361 L C 0.771 177.649 176.870 0.014 0.000 1.012 361 L CA -1.037 53.796 54.840 -0.011 0.000 0.815 361 L CB 1.753 43.776 42.059 -0.060 0.000 1.295 361 L HN 0.525 nan 8.230 nan 0.000 0.438 362 T N -0.460 114.086 114.554 -0.012 0.000 2.795 362 T HA -0.011 4.339 4.350 0.000 0.000 0.314 362 T C 1.278 175.992 174.700 0.023 0.000 1.069 362 T CA 0.150 62.251 62.100 0.001 0.000 1.071 362 T CB 0.730 69.590 68.868 -0.014 0.000 0.988 362 T HN 0.808 nan 8.240 nan 0.000 0.543 363 S N 1.384 117.099 115.700 0.025 0.000 2.447 363 S HA -0.087 4.383 4.470 0.000 0.000 0.233 363 S C 1.026 175.648 174.600 0.036 0.000 1.006 363 S CA 0.942 59.164 58.200 0.037 0.000 0.957 363 S CB -0.282 62.933 63.200 0.026 0.000 0.773 363 S HN 0.894 nan 8.310 nan 0.000 0.507 364 D N 0.991 121.402 120.400 0.019 0.000 2.342 364 D HA 0.229 4.869 4.640 0.000 0.000 0.221 364 D C -0.090 176.214 176.300 0.007 0.000 1.101 364 D CA -0.198 53.810 54.000 0.014 0.000 0.837 364 D CB -0.286 40.516 40.800 0.003 0.000 0.938 364 D HN 0.163 nan 8.370 nan 0.000 0.508 365 S N -0.185 115.519 115.700 0.007 0.000 2.601 365 S HA 0.484 4.955 4.470 0.000 0.000 0.271 365 S C 0.139 174.744 174.600 0.009 0.000 1.305 365 S CA -0.362 57.815 58.200 -0.038 0.000 1.022 365 S CB 1.295 64.430 63.200 -0.110 0.000 0.940 365 S HN 0.152 nan 8.310 nan 0.000 0.525 366 T N 2.315 116.839 114.554 -0.049 0.000 2.856 366 T HA 0.442 4.792 4.350 0.000 0.000 0.283 366 T C -1.221 173.458 174.700 -0.035 0.000 1.008 366 T CA -0.426 61.698 62.100 0.040 0.000 0.997 366 T CB 0.518 69.403 68.868 0.027 0.000 0.992 366 T HN 0.536 nan 8.240 nan 0.000 0.454 367 W N 1.937 123.216 121.300 -0.035 0.000 2.429 367 W HA 0.520 5.180 4.660 0.000 0.000 0.314 367 W C 0.118 176.620 176.519 -0.028 0.000 1.062 367 W CA -0.778 56.544 57.345 -0.039 0.000 1.211 367 W CB 0.797 30.230 29.460 -0.044 0.000 1.305 367 W HN 0.453 nan 8.180 nan 0.000 0.476 368 Q N 3.770 123.667 119.800 0.161 0.000 2.425 368 Q HA 0.489 4.829 4.340 0.000 0.000 0.254 368 Q C -0.629 175.435 176.000 0.107 0.000 1.032 368 Q CA -0.390 55.473 55.803 0.101 0.000 0.798 368 Q CB 1.318 30.086 28.738 0.049 0.000 1.210 368 Q HN 0.434 nan 8.270 nan 0.000 0.491 369 I N 2.248 122.880 120.570 0.104 0.000 2.404 369 I HA 0.435 4.605 4.170 0.000 0.000 0.293 369 I C -0.358 175.790 176.117 0.052 0.000 0.992 369 I CA -0.664 60.689 61.300 0.088 0.000 1.149 369 I CB 1.551 39.601 38.000 0.083 0.000 1.315 369 I HN 0.301 nan 8.210 nan 0.000 0.446 370 K N 5.247 125.675 120.400 0.046 0.000 2.652 370 K HA 0.280 4.600 4.320 0.000 0.000 0.249 370 K C -0.380 176.233 176.600 0.021 0.000 0.986 370 K CA -0.536 55.767 56.287 0.027 0.000 0.867 370 K CB 0.777 33.289 32.500 0.021 0.000 1.201 370 K HN 0.539 nan 8.250 nan 0.000 0.450 371 N N 1.950 120.657 118.700 0.012 0.000 2.714 371 N HA -0.184 4.556 4.740 0.000 0.000 0.253 371 N C -1.880 173.641 175.510 0.018 0.000 1.024 371 N CA 1.202 54.256 53.050 0.006 0.000 0.726 371 N CB -0.628 37.852 38.487 -0.011 0.000 0.908 371 N HN 0.339 nan 8.380 nan 0.000 0.542 372 V N 0.559 120.493 119.914 0.032 0.000 2.852 372 V HA 0.522 4.642 4.120 0.000 0.000 0.300 372 V C -1.434 174.687 176.094 0.045 0.000 1.205 372 V CA -1.018 61.314 62.300 0.053 0.000 0.940 372 V CB 1.903 33.778 31.823 0.087 0.000 1.047 372 V HN 0.290 nan 8.190 nan 0.000 0.429 373 N N 4.310 123.037 118.700 0.044 0.000 2.408 373 N HA 0.546 5.286 4.740 0.000 0.000 0.280 373 N C -0.832 174.700 175.510 0.038 0.000 1.002 373 N CA -0.228 52.838 53.050 0.026 0.000 0.907 373 N CB 2.234 40.732 38.487 0.018 0.000 1.161 373 N HN 0.545 nan 8.380 nan 0.000 0.488 374 V N 3.276 123.195 119.914 0.010 0.000 2.364 374 V HA 0.247 4.367 4.120 0.000 0.000 0.272 374 V C 0.471 176.563 176.094 -0.004 0.000 1.036 374 V CA -0.542 61.766 62.300 0.012 0.000 0.880 374 V CB 0.885 32.683 31.823 -0.042 0.000 0.991 374 V HN 0.376 nan 8.190 nan 0.000 0.460 375 K N 4.826 125.244 120.400 0.029 0.000 2.130 375 K HA 0.550 4.870 4.320 0.000 0.000 0.268 375 K C -0.357 176.257 176.600 0.024 0.000 0.983 375 K CA -0.812 55.487 56.287 0.020 0.000 0.893 375 K CB 1.750 34.269 32.500 0.033 0.000 1.066 375 K HN 0.512 nan 8.250 nan 0.000 0.450 376 K N 0.000 120.403 120.400 0.005 0.000 2.780 376 K HA 0.000 4.320 4.320 0.000 0.000 0.191 376 K CA 0.000 56.292 56.287 0.009 0.000 0.838 376 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 376 K HN 0.000 nan 8.250 nan 0.000 0.543