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 2rir_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXLTGLKIA VIGGDARQLE IIRKLTEQQA DIYLVGFDQL DHGFTGAVKC DATA SEQUENCE NIDEIPFQQI DSIILPVSAT TGEGVVSTVF SNEEVVLKQD HLDRTPAHCV DATA SEQUENCE IFSGISNAYL ENIAAQAKRK LVKLFERDDI AIYNSIPTVE GTIXLAIQHT DATA SEQUENCE DYTIHGSQVA VLGLGRTGXT IARTFAALGA NVKVGARSSA HLARITEXGL DATA SEQUENCE VPFHTDELKE HVKDIDICIN TIPSXILNQT VLSSXTPKTL ILDLASRPGG DATA SEQUENCE TDFKYAEKQG IKALLAPGLP GIVAPKTAGQ ILANVLSKLL AEIQAEE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.506 175.510 -0.006 0.000 1.280 -1 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 -1 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 3 T N -0.709 113.846 114.554 0.001 0.000 2.639 3 T HA -0.036 4.314 4.350 0.000 0.000 0.261 3 T C 1.151 175.857 174.700 0.009 0.000 1.053 3 T CA 1.530 63.631 62.100 0.001 0.000 1.158 3 T CB -0.102 68.766 68.868 0.000 0.000 0.863 3 T HN 0.522 nan 8.240 nan 0.000 0.413 4 G N 1.517 110.328 108.800 0.018 0.000 3.197 4 G HA2 0.418 4.378 3.960 0.000 0.000 0.257 4 G HA3 0.418 4.378 3.960 0.000 0.000 0.257 4 G C -0.725 174.202 174.900 0.045 0.000 0.835 4 G CA -0.063 45.054 45.100 0.029 0.000 2.001 4 G HN 0.285 nan 8.290 nan 0.000 0.625 5 L N 0.125 121.373 121.223 0.042 0.000 2.516 5 L HA 0.486 4.826 4.340 0.000 0.000 0.267 5 L C -0.714 176.190 176.870 0.057 0.000 0.957 5 L CA -0.691 54.183 54.840 0.057 0.000 0.860 5 L CB 2.394 44.480 42.059 0.045 0.000 1.265 5 L HN 0.003 nan 8.230 nan 0.000 0.403 6 K N 4.229 124.679 120.400 0.083 0.000 2.211 6 K HA 0.793 5.113 4.320 0.000 0.000 0.275 6 K C -1.221 175.439 176.600 0.100 0.000 1.024 6 K CA 0.090 56.446 56.287 0.114 0.000 0.887 6 K CB 1.115 33.688 32.500 0.122 0.000 1.084 6 K HN 0.441 nan 8.250 nan 0.000 0.463 7 I N 2.065 122.706 120.570 0.118 0.000 2.656 7 I HA 0.424 4.594 4.170 0.000 0.000 0.292 7 I C -0.848 175.345 176.117 0.126 0.000 1.144 7 I CA -1.034 60.321 61.300 0.092 0.000 1.038 7 I CB 2.286 40.312 38.000 0.043 0.000 1.244 7 I HN 0.590 nan 8.210 nan 0.000 0.420 8 A N 5.742 128.614 122.820 0.087 0.000 2.301 8 A HA 0.788 5.108 4.320 0.000 0.000 0.312 8 A C -0.710 176.924 177.584 0.083 0.000 1.182 8 A CA -0.452 51.630 52.037 0.075 0.000 0.826 8 A CB 1.031 20.016 19.000 -0.025 0.000 1.134 8 A HN 0.436 nan 8.150 nan 0.000 0.501 9 V N 4.306 124.266 119.914 0.077 0.000 2.326 9 V HA 0.307 4.427 4.120 0.000 0.000 0.281 9 V C -0.536 175.664 176.094 0.177 0.000 1.015 9 V CA 0.023 62.377 62.300 0.090 0.000 0.823 9 V CB 0.695 32.514 31.823 -0.008 0.000 1.009 9 V HN 0.706 nan 8.190 nan 0.000 0.436 10 I N 4.926 125.606 120.570 0.183 0.000 2.328 10 I HA 0.741 4.911 4.170 0.000 0.000 0.287 10 I C 0.950 177.176 176.117 0.182 0.000 1.012 10 I CA 0.070 61.482 61.300 0.186 0.000 1.195 10 I CB 1.144 39.230 38.000 0.144 0.000 1.350 10 I HN 0.824 nan 8.210 nan 0.000 0.464 11 G N 4.128 113.036 108.800 0.180 0.000 2.741 11 G HA2 0.303 4.263 3.960 0.000 0.000 0.222 11 G HA3 0.303 4.263 3.960 0.000 0.000 0.222 11 G C -0.140 174.831 174.900 0.119 0.000 1.364 11 G CA -0.379 44.718 45.100 -0.005 0.000 0.866 11 G HN 1.495 nan 8.290 nan 0.000 0.555 12 G N -1.633 107.181 108.800 0.022 0.000 2.361 12 G HA2 0.542 4.502 3.960 0.000 0.000 0.331 12 G HA3 0.542 4.502 3.960 0.000 0.000 0.331 12 G C -1.000 173.984 174.900 0.139 0.000 1.324 12 G CA 0.591 45.798 45.100 0.178 0.000 0.984 12 G HN 1.199 nan 8.290 nan 0.000 0.586 13 D N -1.017 119.513 120.400 0.218 0.000 2.616 13 D HA 0.699 5.339 4.640 0.000 0.000 0.260 13 D C 1.783 178.342 176.300 0.432 0.000 1.158 13 D CA 0.392 54.494 54.000 0.170 0.000 1.085 13 D CB 1.031 41.895 40.800 0.106 0.000 1.222 13 D HN 0.814 nan 8.370 nan 0.000 0.626 14 A N -0.241 122.801 122.820 0.371 0.000 1.958 14 A HA -0.277 4.043 4.320 0.000 0.000 0.221 14 A C 1.903 179.641 177.584 0.257 0.000 1.178 14 A CA 1.845 54.109 52.037 0.379 0.000 0.642 14 A CB -0.573 18.583 19.000 0.260 0.000 0.816 14 A HN 0.422 nan 8.150 nan 0.000 0.453 15 R N -1.156 119.463 120.500 0.199 0.000 2.091 15 R HA -0.136 4.204 4.340 0.000 0.000 0.238 15 R C 2.334 178.714 176.300 0.134 0.000 1.136 15 R CA 1.703 57.891 56.100 0.147 0.000 0.959 15 R CB -0.355 30.025 30.300 0.134 0.000 0.856 15 R HN 0.520 nan 8.270 nan 0.000 0.437 16 Q N -0.142 119.766 119.800 0.180 0.000 2.224 16 Q HA -0.043 4.297 4.340 0.000 0.000 0.203 16 Q C 1.637 177.650 176.000 0.022 0.000 0.970 16 Q CA 0.906 56.786 55.803 0.128 0.000 0.865 16 Q CB -0.101 28.794 28.738 0.262 0.000 0.922 16 Q HN 0.134 nan 8.270 nan 0.000 0.445 17 L N 0.465 121.747 121.223 0.098 0.000 2.079 17 L HA -0.188 4.153 4.340 0.000 0.000 0.210 17 L C 1.948 178.821 176.870 0.005 0.000 1.081 17 L CA 1.718 56.590 54.840 0.053 0.000 0.752 17 L CB -0.761 41.410 42.059 0.188 0.000 0.896 17 L HN 0.159 nan 8.230 nan 0.000 0.433 18 E N -0.671 119.545 120.200 0.027 0.000 2.106 18 E HA -0.109 4.241 4.350 0.000 0.000 0.192 18 E C 2.340 178.900 176.600 -0.065 0.000 0.984 18 E CA 0.850 57.250 56.400 0.000 0.000 0.806 18 E CB -0.200 29.511 29.700 0.017 0.000 0.750 18 E HN 0.421 nan 8.360 nan 0.000 0.458 19 I N 0.154 120.672 120.570 -0.086 0.000 2.163 19 I HA -0.261 3.909 4.170 0.000 0.000 0.240 19 I C 2.107 178.098 176.117 -0.211 0.000 1.081 19 I CA 0.918 62.144 61.300 -0.123 0.000 1.353 19 I CB -0.267 37.678 38.000 -0.092 0.000 1.054 19 I HN 0.054 nan 8.210 nan 0.000 0.407 20 I N 0.362 120.725 120.570 -0.346 0.000 2.151 20 I HA -0.347 3.823 4.170 0.000 0.000 0.243 20 I C 2.727 178.567 176.117 -0.462 0.000 1.080 20 I CA 1.466 62.432 61.300 -0.556 0.000 1.339 20 I CB -0.519 36.836 38.000 -1.074 0.000 1.039 20 I HN 0.172 nan 8.210 nan 0.000 0.409 21 R N 1.320 121.614 120.500 -0.344 0.000 2.119 21 R HA -0.284 4.056 4.340 0.000 0.000 0.246 21 R C 2.264 178.522 176.300 -0.068 0.000 1.146 21 R CA 2.149 58.201 56.100 -0.080 0.000 0.962 21 R CB -0.131 30.193 30.300 0.040 0.000 0.863 21 R HN 0.148 nan 8.270 nan 0.000 0.442 22 K N -0.247 120.095 120.400 -0.096 0.000 2.076 22 K HA -0.035 4.285 4.320 0.000 0.000 0.204 22 K C 1.745 178.294 176.600 -0.085 0.000 1.051 22 K CA 0.934 57.175 56.287 -0.077 0.000 0.949 22 K CB -0.092 32.361 32.500 -0.080 0.000 0.726 22 K HN 0.094 nan 8.250 nan 0.000 0.443 23 L N 1.184 122.336 121.223 -0.118 0.000 2.141 23 L HA -0.073 4.267 4.340 0.000 0.000 0.209 23 L C 2.297 179.111 176.870 -0.094 0.000 1.094 23 L CA 2.217 56.991 54.840 -0.110 0.000 0.763 23 L CB -1.484 40.493 42.059 -0.136 0.000 0.908 23 L HN 0.488 nan 8.230 nan 0.000 0.437 24 T N -4.259 110.233 114.554 -0.104 0.000 2.942 24 T HA -0.109 4.241 4.350 0.000 0.000 0.265 24 T C 1.712 176.394 174.700 -0.029 0.000 1.062 24 T CA 0.745 62.807 62.100 -0.063 0.000 1.139 24 T CB -0.280 68.566 68.868 -0.037 0.000 0.883 24 T HN 0.274 nan 8.240 nan 0.000 0.468 25 E N 1.276 121.460 120.200 -0.026 0.000 2.160 25 E HA -0.118 4.232 4.350 0.000 0.000 0.195 25 E C 2.144 178.729 176.600 -0.025 0.000 0.991 25 E CA 1.006 57.395 56.400 -0.019 0.000 0.810 25 E CB -0.111 29.577 29.700 -0.020 0.000 0.742 25 E HN 0.607 nan 8.360 nan 0.000 0.466 26 Q N -0.464 119.315 119.800 -0.035 0.000 2.280 26 Q HA 0.058 4.398 4.340 0.000 0.000 0.201 26 Q C -0.351 175.631 176.000 -0.030 0.000 0.890 26 Q CA -0.025 55.759 55.803 -0.032 0.000 0.947 26 Q CB 0.618 29.333 28.738 -0.038 0.000 1.081 26 Q HN 0.187 nan 8.270 nan 0.000 0.502 27 Q N -1.596 118.185 119.800 -0.032 0.000 2.506 27 Q HA -0.189 4.151 4.340 0.000 0.000 0.268 27 Q C -0.531 175.449 176.000 -0.033 0.000 1.002 27 Q CA 0.230 56.015 55.803 -0.030 0.000 1.052 27 Q CB -1.664 27.061 28.738 -0.021 0.000 1.383 27 Q HN 0.423 nan 8.270 nan 0.000 0.537 28 A N 0.454 123.248 122.820 -0.043 0.000 2.332 28 A HA 0.378 4.698 4.320 0.000 0.000 0.258 28 A C -0.017 177.530 177.584 -0.062 0.000 1.087 28 A CA -0.146 51.866 52.037 -0.042 0.000 0.802 28 A CB 0.518 19.490 19.000 -0.047 0.000 1.042 28 A HN 0.168 nan 8.150 nan 0.000 0.489 29 D N 0.895 121.264 120.400 -0.051 0.000 2.373 29 D HA 0.536 5.176 4.640 0.000 0.000 0.227 29 D C -0.586 175.628 176.300 -0.143 0.000 1.091 29 D CA 0.531 54.471 54.000 -0.101 0.000 0.840 29 D CB 0.815 41.588 40.800 -0.045 0.000 1.060 29 D HN 0.365 nan 8.370 nan 0.000 0.502 30 I N 2.167 122.573 120.570 -0.272 0.000 2.569 30 I HA 0.313 4.483 4.170 0.000 0.000 0.296 30 I C -0.849 175.010 176.117 -0.430 0.000 1.028 30 I CA -1.010 60.150 61.300 -0.233 0.000 1.082 30 I CB 1.562 39.453 38.000 -0.181 0.000 1.264 30 I HN 0.177 nan 8.210 nan 0.000 0.429 31 Y N 5.875 126.119 120.300 -0.093 0.000 2.328 31 Y HA 0.445 4.995 4.550 0.000 0.000 0.333 31 Y C -0.636 175.227 175.900 -0.062 0.000 0.958 31 Y CA -0.828 57.219 58.100 -0.088 0.000 1.167 31 Y CB 1.334 39.712 38.460 -0.137 0.000 1.151 31 Y HN 0.265 nan 8.280 nan 0.000 0.470 32 L N 5.247 126.507 121.223 0.061 0.000 2.264 32 L HA 0.470 4.810 4.340 0.000 0.000 0.287 32 L C -0.342 176.662 176.870 0.223 0.000 1.039 32 L CA -0.567 54.330 54.840 0.096 0.000 0.829 32 L CB 1.122 43.161 42.059 -0.032 0.000 1.211 32 L HN 0.487 nan 8.230 nan 0.000 0.427 33 V N 3.158 123.234 119.914 0.270 0.000 2.581 33 V HA 0.897 5.017 4.120 0.000 0.000 0.303 33 V C 0.747 176.977 176.094 0.226 0.000 1.041 33 V CA 0.314 62.744 62.300 0.217 0.000 0.907 33 V CB 1.417 33.312 31.823 0.120 0.000 0.994 33 V HN 0.937 nan 8.190 nan 0.000 0.442 34 G N 4.249 113.103 108.800 0.090 0.000 2.142 34 G HA2 -0.234 3.726 3.960 0.000 0.000 0.225 34 G HA3 -0.234 3.726 3.960 0.000 0.000 0.225 34 G C -0.306 174.369 174.900 -0.375 0.000 1.015 34 G CA 0.571 45.589 45.100 -0.137 0.000 0.716 34 G HN 1.142 nan 8.290 nan 0.000 0.508 35 F N 0.631 120.640 119.950 0.098 0.000 2.817 35 F HA 0.193 4.720 4.527 0.000 0.000 0.319 35 F C 1.769 177.596 175.800 0.045 0.000 1.136 35 F CA -0.078 57.980 58.000 0.096 0.000 1.177 35 F CB 0.375 39.400 39.000 0.041 0.000 1.088 35 F HN 0.173 nan 8.300 nan 0.000 0.520 36 D N -0.147 120.348 120.400 0.158 0.000 2.133 36 D HA -0.240 4.400 4.640 0.000 0.000 0.195 36 D C 1.476 177.829 176.300 0.088 0.000 0.997 36 D CA 1.275 55.335 54.000 0.099 0.000 0.840 36 D CB -0.160 40.680 40.800 0.067 0.000 0.947 36 D HN 0.243 nan 8.370 nan 0.000 0.452 37 Q N -0.174 119.694 119.800 0.113 0.000 2.482 37 Q HA 0.173 4.513 4.340 0.000 0.000 0.209 37 Q C 0.130 176.209 176.000 0.132 0.000 0.961 37 Q CA -0.205 55.672 55.803 0.122 0.000 0.945 37 Q CB -0.335 28.486 28.738 0.137 0.000 1.012 37 Q HN 0.282 nan 8.270 nan 0.000 0.515 38 L N 1.914 123.187 121.223 0.084 0.000 2.367 38 L HA 0.056 4.396 4.340 0.000 0.000 0.275 38 L C 0.970 177.778 176.870 -0.104 0.000 1.129 38 L CA 0.270 55.056 54.840 -0.089 0.000 0.839 38 L CB 0.769 42.681 42.059 -0.244 0.000 1.133 38 L HN 0.220 nan 8.230 nan 0.000 0.453 39 D N 2.347 122.713 120.400 -0.057 0.000 2.378 39 D HA -0.087 4.553 4.640 0.000 0.000 0.227 39 D C -0.073 176.241 176.300 0.024 0.000 1.012 39 D CA 0.667 54.675 54.000 0.013 0.000 0.905 39 D CB -0.159 40.679 40.800 0.064 0.000 0.895 39 D HN 0.807 nan 8.370 nan 0.000 0.532 40 H N -3.623 115.354 119.070 -0.155 0.000 2.948 40 H HA 0.644 5.201 4.556 0.000 0.000 0.315 40 H C -0.313 174.835 175.328 -0.301 0.000 1.360 40 H CA -0.940 54.976 56.048 -0.220 0.000 1.125 40 H CB 1.264 30.858 29.762 -0.280 0.000 1.844 40 H HN -0.074 nan 8.280 nan 0.000 0.529 41 G N -0.704 107.928 108.800 -0.279 0.000 2.887 41 G HA2 0.585 4.545 3.960 0.000 0.000 0.277 41 G HA3 0.585 4.545 3.960 0.000 0.000 0.277 41 G C -1.628 172.965 174.900 -0.512 0.000 1.346 41 G CA -0.980 43.926 45.100 -0.324 0.000 1.058 41 G HN 0.381 nan 8.290 nan 0.000 0.535 42 F N -1.736 118.168 119.950 -0.076 0.000 2.613 42 F HA 0.457 4.984 4.527 0.000 0.000 0.314 42 F C 0.550 176.305 175.800 -0.076 0.000 1.075 42 F CA -0.759 57.201 58.000 -0.066 0.000 0.945 42 F CB 2.568 41.499 39.000 -0.115 0.000 1.310 42 F HN 0.376 nan 8.300 nan 0.000 0.467 43 T N 0.817 115.460 114.554 0.148 0.000 2.775 43 T HA 0.450 4.800 4.350 0.000 0.000 0.287 43 T C 0.700 175.407 174.700 0.012 0.000 0.909 43 T CA 0.962 63.090 62.100 0.046 0.000 1.081 43 T CB -0.689 68.194 68.868 0.025 0.000 0.891 43 T HN 1.107 nan 8.240 nan 0.000 0.544 44 G N 2.912 111.699 108.800 -0.021 0.000 2.205 44 G HA2 0.157 4.117 3.960 0.000 0.000 0.180 44 G HA3 0.157 4.117 3.960 0.000 0.000 0.180 44 G C 0.061 174.887 174.900 -0.124 0.000 1.004 44 G CA -0.225 44.835 45.100 -0.068 0.000 0.670 44 G HN 1.270 nan 8.290 nan 0.000 0.496 45 A N -0.029 122.730 122.820 -0.102 0.000 2.355 45 A HA 0.920 5.240 4.320 0.000 0.000 0.317 45 A C 0.058 177.563 177.584 -0.131 0.000 1.094 45 A CA -0.065 51.876 52.037 -0.160 0.000 0.764 45 A CB 1.889 20.814 19.000 -0.124 0.000 1.230 45 A HN 1.724 nan 8.150 nan 0.000 0.448 46 V N -0.034 119.764 119.914 -0.194 0.000 2.532 46 V HA 0.535 4.655 4.120 0.000 0.000 0.295 46 V C -0.118 175.959 176.094 -0.028 0.000 1.041 46 V CA -1.045 61.197 62.300 -0.096 0.000 0.926 46 V CB 1.110 32.886 31.823 -0.078 0.000 0.992 46 V HN 0.773 nan 8.190 nan 0.000 0.457 47 K N 3.157 123.564 120.400 0.011 0.000 2.349 47 K HA 0.557 4.878 4.320 0.000 0.000 0.288 47 K C -0.100 176.542 176.600 0.070 0.000 1.058 47 K CA -0.065 56.258 56.287 0.060 0.000 0.953 47 K CB 0.623 33.161 32.500 0.063 0.000 0.997 47 K HN 1.106 nan 8.250 nan 0.000 0.477 48 C N 0.127 119.485 119.300 0.096 0.000 3.258 48 C HA 0.447 4.907 4.460 0.000 0.000 0.376 48 C C -0.657 174.382 174.990 0.081 0.000 1.869 48 C CA -1.285 57.784 59.018 0.086 0.000 1.189 48 C CB 0.471 28.271 27.740 0.099 0.000 2.230 48 C HN 0.809 nan 8.230 nan 0.000 0.432 49 N N -0.153 118.584 118.700 0.063 0.000 2.489 49 N HA 0.466 5.206 4.740 0.000 0.000 0.284 49 N C 0.890 176.423 175.510 0.039 0.000 1.158 49 N CA -0.547 52.538 53.050 0.058 0.000 0.965 49 N CB 1.486 40.008 38.487 0.059 0.000 1.195 49 N HN 0.714 nan 8.380 nan 0.000 0.506 50 I N 0.726 121.325 120.570 0.047 0.000 2.248 50 I HA -0.287 3.883 4.170 0.000 0.000 0.248 50 I C 0.804 176.964 176.117 0.073 0.000 1.107 50 I CA 1.580 62.893 61.300 0.022 0.000 1.373 50 I CB 0.077 38.081 38.000 0.007 0.000 1.055 50 I HN 0.584 nan 8.210 nan 0.000 0.418 51 D N 0.368 120.841 120.400 0.122 0.000 2.371 51 D HA -0.123 4.517 4.640 0.000 0.000 0.221 51 D C 1.550 177.906 176.300 0.092 0.000 0.986 51 D CA 0.787 54.885 54.000 0.163 0.000 0.899 51 D CB 0.017 40.902 40.800 0.142 0.000 0.902 51 D HN 0.612 nan 8.370 nan 0.000 0.530 52 E N 0.284 120.503 120.200 0.032 0.000 2.431 52 E HA 0.101 4.452 4.350 0.000 0.000 0.200 52 E C 1.180 177.718 176.600 -0.104 0.000 0.995 52 E CA -0.279 56.119 56.400 -0.003 0.000 0.915 52 E CB 1.020 30.735 29.700 0.025 0.000 0.930 52 E HN 0.293 nan 8.360 nan 0.000 0.496 53 I N 1.978 122.398 120.570 -0.249 0.000 2.575 53 I HA 0.119 4.289 4.170 0.000 0.000 0.285 53 I C -2.318 173.434 176.117 -0.608 0.000 1.085 53 I CA -2.050 58.870 61.300 -0.633 0.000 1.403 53 I CB 0.968 38.380 38.000 -0.981 0.000 1.409 53 I HN -0.232 nan 8.210 nan 0.000 0.557 54 P HA 0.151 nan 4.420 nan 0.000 0.219 54 P C 0.255 177.384 177.300 -0.285 0.000 1.832 54 P CA -0.111 62.783 63.100 -0.343 0.000 1.014 54 P CB -0.206 31.331 31.700 -0.271 0.000 1.939 55 F N 1.428 121.286 119.950 -0.153 0.000 2.225 55 F HA -0.275 4.252 4.527 0.000 0.000 0.302 55 F C 2.222 177.987 175.800 -0.059 0.000 1.068 55 F CA 1.913 59.852 58.000 -0.101 0.000 1.327 55 F CB -1.089 37.881 39.000 -0.050 0.000 1.043 55 F HN 0.227 nan 8.300 nan 0.000 0.506 56 Q N -0.656 119.219 119.800 0.125 0.000 2.297 56 Q HA -0.192 4.148 4.340 0.000 0.000 0.208 56 Q C 1.390 177.428 176.000 0.064 0.000 0.981 56 Q CA 1.351 57.204 55.803 0.084 0.000 0.876 56 Q CB -0.497 28.277 28.738 0.061 0.000 0.921 56 Q HN 0.346 nan 8.270 nan 0.000 0.446 57 Q N -0.576 119.243 119.800 0.032 0.000 2.217 57 Q HA 0.262 4.602 4.340 0.000 0.000 0.217 57 Q C -0.364 175.654 176.000 0.031 0.000 0.844 57 Q CA -0.160 55.666 55.803 0.038 0.000 0.957 57 Q CB 0.771 29.523 28.738 0.024 0.000 1.127 57 Q HN 0.338 nan 8.270 nan 0.000 0.503 58 I N 2.392 122.963 120.570 0.001 0.000 2.452 58 I HA -0.046 4.124 4.170 0.000 0.000 0.287 58 I C 1.100 177.203 176.117 -0.022 0.000 1.079 58 I CA 0.427 61.723 61.300 -0.007 0.000 1.387 58 I CB 0.790 38.773 38.000 -0.028 0.000 1.404 58 I HN -0.044 nan 8.210 nan 0.000 0.522 59 D N 3.081 123.478 120.400 -0.005 0.000 2.289 59 D HA 0.014 4.654 4.640 0.000 0.000 0.207 59 D C 0.485 176.768 176.300 -0.030 0.000 0.966 59 D CA 0.677 54.630 54.000 -0.078 0.000 0.868 59 D CB 0.517 41.353 40.800 0.062 0.000 0.943 59 D HN 0.425 nan 8.370 nan 0.000 0.514 60 S N -0.419 115.315 115.700 0.058 0.000 2.535 60 S HA 0.505 4.975 4.470 0.000 0.000 0.272 60 S C -1.599 173.093 174.600 0.153 0.000 1.149 60 S CA -0.700 57.585 58.200 0.142 0.000 0.888 60 S CB 1.093 64.453 63.200 0.267 0.000 1.110 60 S HN -0.056 nan 8.310 nan 0.000 0.463 61 I N 3.940 124.619 120.570 0.183 0.000 2.404 61 I HA 0.538 4.708 4.170 0.000 0.000 0.293 61 I C -0.798 175.456 176.117 0.228 0.000 0.992 61 I CA -0.644 60.765 61.300 0.182 0.000 1.149 61 I CB 1.754 39.859 38.000 0.174 0.000 1.315 61 I HN 0.522 nan 8.210 nan 0.000 0.446 62 I N 6.640 127.322 120.570 0.187 0.000 2.406 62 I HA 0.372 4.542 4.170 0.000 0.000 0.290 62 I C -0.735 175.473 176.117 0.153 0.000 0.999 62 I CA -0.532 60.879 61.300 0.185 0.000 1.124 62 I CB 1.413 39.479 38.000 0.111 0.000 1.289 62 I HN 0.230 nan 8.210 nan 0.000 0.441 63 L N 7.366 128.678 121.223 0.149 0.000 2.303 63 L HA 0.670 5.010 4.340 0.000 0.000 0.266 63 L C -2.300 174.625 176.870 0.091 0.000 1.011 63 L CA -2.248 52.661 54.840 0.115 0.000 0.818 63 L CB 1.050 43.169 42.059 0.099 0.000 1.326 63 L HN 0.219 nan 8.230 nan 0.000 0.435 64 P HA 0.120 nan 4.420 nan 0.000 0.272 64 P C 1.286 178.579 177.300 -0.013 0.000 1.230 64 P CA -0.370 62.753 63.100 0.038 0.000 0.788 64 P CB 0.782 32.491 31.700 0.015 0.000 0.949 65 V N 0.339 120.223 119.914 -0.051 0.000 2.257 65 V HA -0.271 3.849 4.120 0.000 0.000 0.257 65 V C 1.343 177.310 176.094 -0.212 0.000 1.077 65 V CA 2.422 64.599 62.300 -0.204 0.000 1.063 65 V CB -0.687 30.992 31.823 -0.241 0.000 0.664 65 V HN 0.627 nan 8.190 nan 0.000 0.450 66 S N -1.411 114.212 115.700 -0.129 0.000 2.488 66 S HA 0.602 5.072 4.470 0.000 0.000 0.310 66 S C 0.899 175.468 174.600 -0.051 0.000 1.093 66 S CA -0.074 58.067 58.200 -0.099 0.000 1.129 66 S CB 1.223 64.372 63.200 -0.085 0.000 0.989 66 S HN 0.490 nan 8.310 nan 0.000 0.479 67 A N 4.167 126.969 122.820 -0.030 0.000 1.865 67 A HA 0.098 4.418 4.320 0.000 0.000 0.217 67 A C 1.169 178.759 177.584 0.010 0.000 1.191 67 A CA 1.358 53.400 52.037 0.008 0.000 0.623 67 A CB -0.311 18.710 19.000 0.034 0.000 0.826 67 A HN 0.633 nan 8.150 nan 0.000 0.444 68 T N -1.670 112.884 114.554 -0.000 0.000 2.932 68 T HA 0.477 4.827 4.350 0.000 0.000 0.318 68 T C -0.893 173.768 174.700 -0.065 0.000 1.265 68 T CA 0.106 62.186 62.100 -0.032 0.000 1.036 68 T CB 1.630 70.506 68.868 0.013 0.000 1.209 68 T HN 0.465 nan 8.240 nan 0.000 0.484 69 T N 0.639 115.124 114.554 -0.116 0.000 2.770 69 T HA 0.601 4.951 4.350 0.000 0.000 0.297 69 T C 1.393 175.992 174.700 -0.170 0.000 0.997 69 T CA 0.461 62.495 62.100 -0.109 0.000 0.949 69 T CB 0.746 69.560 68.868 -0.090 0.000 0.941 69 T HN 1.034 nan 8.240 nan 0.000 0.457 70 G N 4.627 113.351 108.800 -0.126 0.000 2.674 70 G HA2 -0.433 3.527 3.960 0.000 0.000 0.367 70 G HA3 -0.433 3.527 3.960 0.000 0.000 0.367 70 G C 0.914 175.627 174.900 -0.311 0.000 1.087 70 G CA 0.864 45.889 45.100 -0.125 0.000 0.898 70 G HN 0.956 nan 8.290 nan 0.000 0.652 71 E N 2.644 122.697 120.200 -0.245 0.000 2.517 71 E HA 0.142 4.493 4.350 0.000 0.000 0.207 71 E C 1.757 178.073 176.600 -0.474 0.000 1.144 71 E CA 1.075 57.316 56.400 -0.264 0.000 0.920 71 E CB -0.868 28.750 29.700 -0.136 0.000 0.867 71 E HN 1.967 nan 8.360 nan 0.000 0.580 72 G N 0.746 109.025 108.800 -0.869 0.000 2.175 72 G HA2 -0.299 3.661 3.960 0.000 0.000 0.244 72 G HA3 -0.299 3.661 3.960 0.000 0.000 0.244 72 G C 0.289 174.990 174.900 -0.331 0.000 0.982 72 G CA 0.122 44.679 45.100 -0.904 0.000 0.641 72 G HN 0.341 nan 8.290 nan 0.000 0.527 73 V N 1.524 121.294 119.914 -0.239 0.000 2.585 73 V HA 0.470 4.590 4.120 0.000 0.000 0.296 73 V C 0.906 176.943 176.094 -0.094 0.000 1.035 73 V CA -0.031 62.195 62.300 -0.123 0.000 1.084 73 V CB 1.340 33.105 31.823 -0.098 0.000 0.953 73 V HN 0.479 nan 8.190 nan 0.000 0.483 74 V N 6.387 126.272 119.914 -0.048 0.000 2.509 74 V HA 0.307 4.427 4.120 0.000 0.000 0.284 74 V C 0.535 176.599 176.094 -0.049 0.000 1.047 74 V CA -0.143 62.140 62.300 -0.028 0.000 0.952 74 V CB 1.554 33.383 31.823 0.010 0.000 0.988 74 V HN 0.950 nan 8.190 nan 0.000 0.469 75 S N 3.765 119.433 115.700 -0.054 0.000 2.505 75 S HA 0.440 4.910 4.470 0.000 0.000 0.276 75 S C 0.123 174.658 174.600 -0.108 0.000 1.274 75 S CA -0.234 57.920 58.200 -0.077 0.000 1.053 75 S CB 0.155 63.312 63.200 -0.072 0.000 0.919 75 S HN 1.064 nan 8.310 nan 0.000 0.490 76 T N 1.946 116.415 114.554 -0.142 0.000 2.881 76 T HA 0.535 4.885 4.350 0.000 0.000 0.290 76 T C 0.442 174.986 174.700 -0.259 0.000 1.000 76 T CA -0.848 61.121 62.100 -0.218 0.000 0.978 76 T CB 1.398 70.140 68.868 -0.210 0.000 0.997 76 T HN 0.320 nan 8.240 nan 0.000 0.443 77 V N 1.520 121.190 119.914 -0.406 0.000 3.565 77 V HA 0.284 4.404 4.120 0.000 0.000 0.260 77 V C 0.436 176.157 176.094 -0.622 0.000 1.231 77 V CA 0.438 62.393 62.300 -0.574 0.000 1.100 77 V CB -0.549 30.771 31.823 -0.839 0.000 0.807 77 V HN 0.941 nan 8.190 nan 0.000 0.454 78 F N 0.116 119.945 119.950 -0.201 0.000 2.908 78 F HA 0.556 5.083 4.527 0.000 0.000 0.328 78 F C 0.548 176.260 175.800 -0.148 0.000 1.211 78 F CA -0.057 57.855 58.000 -0.146 0.000 1.291 78 F CB 0.887 39.816 39.000 -0.120 0.000 0.962 78 F HN 0.019 nan 8.300 nan 0.000 0.505 79 S N -0.363 115.325 115.700 -0.020 0.000 2.543 79 S HA 0.284 4.755 4.470 0.000 0.000 0.273 79 S C 0.228 174.812 174.600 -0.026 0.000 1.152 79 S CA -0.671 57.519 58.200 -0.017 0.000 0.910 79 S CB 0.895 64.061 63.200 -0.056 0.000 1.105 79 S HN 0.126 nan 8.310 nan 0.000 0.465 80 N N 1.988 120.685 118.700 -0.004 0.000 2.207 80 N HA 0.038 4.778 4.740 0.000 0.000 0.182 80 N C 0.338 175.840 175.510 -0.013 0.000 1.020 80 N CA 0.624 53.669 53.050 -0.009 0.000 0.858 80 N CB -0.107 38.382 38.487 0.004 0.000 0.991 80 N HN 0.749 nan 8.380 nan 0.000 0.427 81 E N 1.599 121.796 120.200 -0.006 0.000 2.290 81 E HA -0.003 4.347 4.350 0.000 0.000 0.277 81 E C -0.338 176.255 176.600 -0.012 0.000 1.035 81 E CA -0.233 56.165 56.400 -0.003 0.000 0.873 81 E CB 0.698 30.404 29.700 0.011 0.000 1.029 81 E HN 0.145 nan 8.360 nan 0.000 0.419 82 E N 3.457 123.650 120.200 -0.012 0.000 2.376 82 E HA 0.082 4.432 4.350 0.000 0.000 0.266 82 E C -1.200 175.397 176.600 -0.005 0.000 1.009 82 E CA -0.358 56.031 56.400 -0.019 0.000 0.902 82 E CB 0.805 30.492 29.700 -0.021 0.000 0.972 82 E HN 0.181 nan 8.360 nan 0.000 0.439 83 V N 6.140 126.048 119.914 -0.010 0.000 2.357 83 V HA 0.251 4.371 4.120 0.000 0.000 0.284 83 V C -0.373 175.732 176.094 0.018 0.000 1.018 83 V CA -0.742 61.566 62.300 0.014 0.000 0.841 83 V CB 1.375 33.203 31.823 0.009 0.000 0.991 83 V HN 0.552 nan 8.190 nan 0.000 0.437 84 V N 7.565 127.507 119.914 0.047 0.000 2.409 84 V HA 0.625 4.745 4.120 0.000 0.000 0.291 84 V C -0.734 175.439 176.094 0.132 0.000 1.020 84 V CA -0.705 61.620 62.300 0.042 0.000 0.848 84 V CB 1.674 33.501 31.823 0.006 0.000 0.990 84 V HN 0.760 nan 8.190 nan 0.000 0.430 85 L N 7.756 129.062 121.223 0.139 0.000 2.260 85 L HA 0.548 4.888 4.340 0.000 0.000 0.289 85 L C 0.029 177.059 176.870 0.268 0.000 1.057 85 L CA 0.380 55.383 54.840 0.273 0.000 0.811 85 L CB 0.713 42.910 42.059 0.230 0.000 1.184 85 L HN 0.674 nan 8.230 nan 0.000 0.429 86 K N 2.747 123.245 120.400 0.163 0.000 2.095 86 K HA 0.221 4.541 4.320 0.000 0.000 0.252 86 K C 0.427 176.950 176.600 -0.128 0.000 0.977 86 K CA -0.589 55.651 56.287 -0.078 0.000 0.900 86 K CB 1.708 33.986 32.500 -0.370 0.000 1.060 86 K HN 0.623 nan 8.250 nan 0.000 0.449 87 Q N 1.503 121.230 119.800 -0.121 0.000 2.077 87 Q HA -0.271 4.069 4.340 0.000 0.000 0.206 87 Q C 1.324 177.213 176.000 -0.185 0.000 0.989 87 Q CA 2.363 58.072 55.803 -0.157 0.000 0.853 87 Q CB -0.335 28.318 28.738 -0.141 0.000 0.907 87 Q HN 0.698 nan 8.270 nan 0.000 0.418 88 D N -0.912 119.351 120.400 -0.229 0.000 2.158 88 D HA -0.231 4.409 4.640 0.000 0.000 0.197 88 D C 1.504 177.649 176.300 -0.259 0.000 0.995 88 D CA 1.492 55.355 54.000 -0.228 0.000 0.846 88 D CB -0.222 40.437 40.800 -0.235 0.000 0.941 88 D HN 0.489 nan 8.370 nan 0.000 0.456 89 H N -0.136 118.739 119.070 -0.324 0.000 2.321 89 H HA -0.047 4.509 4.556 0.000 0.000 0.300 89 H C 2.310 177.225 175.328 -0.687 0.000 1.087 89 H CA 1.006 56.623 56.048 -0.718 0.000 1.319 89 H CB -0.516 28.727 29.762 -0.864 0.000 1.379 89 H HN 0.273 nan 8.280 nan 0.000 0.501 90 L N 0.299 121.367 121.223 -0.259 0.000 2.217 90 L HA -0.108 4.232 4.340 0.000 0.000 0.211 90 L C 1.887 178.687 176.870 -0.116 0.000 1.107 90 L CA 0.769 55.506 54.840 -0.172 0.000 0.783 90 L CB -0.224 41.766 42.059 -0.116 0.000 0.919 90 L HN 0.080 nan 8.230 nan 0.000 0.442 91 D N 0.470 120.801 120.400 -0.116 0.000 2.144 91 D HA -0.122 4.518 4.640 0.000 0.000 0.200 91 D C 2.181 178.455 176.300 -0.043 0.000 0.978 91 D CA 0.951 54.908 54.000 -0.073 0.000 0.833 91 D CB -0.108 40.647 40.800 -0.075 0.000 0.961 91 D HN 0.187 nan 8.370 nan 0.000 0.470 92 R N -0.042 120.429 120.500 -0.049 0.000 2.328 92 R HA 0.034 4.374 4.340 0.000 0.000 0.207 92 R C 0.489 176.824 176.300 0.059 0.000 1.056 92 R CA 0.436 56.546 56.100 0.017 0.000 1.016 92 R CB -0.028 30.305 30.300 0.057 0.000 0.872 92 R HN -0.003 nan 8.270 nan 0.000 0.471 93 T N 1.843 116.418 114.554 0.034 0.000 2.909 93 T HA 0.235 4.585 4.350 0.000 0.000 0.289 93 T C -2.249 172.472 174.700 0.034 0.000 1.005 93 T CA -1.606 60.527 62.100 0.056 0.000 1.084 93 T CB 1.580 70.469 68.868 0.035 0.000 0.975 93 T HN -0.064 nan 8.240 nan 0.000 0.509 94 P HA 0.253 nan 4.420 nan 0.000 0.275 94 P C 0.325 177.661 177.300 0.060 0.000 1.270 94 P CA -0.320 62.826 63.100 0.076 0.000 0.791 94 P CB 0.341 32.136 31.700 0.158 0.000 1.089 95 A N 0.757 123.664 122.820 0.146 0.000 1.873 95 A HA -0.194 4.126 4.320 0.000 0.000 0.215 95 A C 1.836 179.481 177.584 0.102 0.000 1.186 95 A CA 1.603 53.705 52.037 0.108 0.000 0.616 95 A CB -1.824 17.239 19.000 0.106 0.000 0.823 95 A HN 0.774 nan 8.150 nan 0.000 0.442 96 H N -1.322 117.758 119.070 0.016 0.000 2.563 96 H HA 0.033 4.589 4.556 0.000 0.000 0.272 96 H C 0.826 176.167 175.328 0.022 0.000 1.005 96 H CA 0.478 56.537 56.048 0.018 0.000 1.171 96 H CB -1.758 28.020 29.762 0.026 0.000 1.351 96 H HN 0.360 nan 8.280 nan 0.000 0.602 97 C N 2.619 121.717 119.300 -0.337 0.000 2.648 97 C HA 0.323 4.783 4.460 0.000 0.000 0.415 97 C C 0.470 175.382 174.990 -0.131 0.000 1.366 97 C CA -0.485 58.370 59.018 -0.271 0.000 1.756 97 C CB -0.897 26.725 27.740 -0.197 0.000 2.549 97 C HN 0.311 nan 8.230 nan 0.000 0.597 98 V N 8.632 128.486 119.914 -0.101 0.000 2.398 98 V HA 0.402 4.522 4.120 0.000 0.000 0.286 98 V C 0.225 176.179 176.094 -0.233 0.000 1.026 98 V CA -0.296 61.872 62.300 -0.221 0.000 0.868 98 V CB 1.445 33.068 31.823 -0.334 0.000 0.982 98 V HN 0.717 nan 8.190 nan 0.000 0.443 99 I N 5.201 125.604 120.570 -0.279 0.000 2.315 99 I HA 0.401 4.571 4.170 0.000 0.000 0.291 99 I C -0.690 175.253 176.117 -0.289 0.000 1.006 99 I CA 0.077 61.288 61.300 -0.149 0.000 1.265 99 I CB 0.692 38.648 38.000 -0.074 0.000 1.387 99 I HN 0.417 nan 8.210 nan 0.000 0.475 100 F N 4.757 124.730 119.950 0.038 0.000 2.443 100 F HA 0.599 5.126 4.527 0.000 0.000 0.335 100 F C 0.579 176.404 175.800 0.042 0.000 1.104 100 F CA -0.154 57.872 58.000 0.043 0.000 1.013 100 F CB 1.840 40.868 39.000 0.047 0.000 1.136 100 F HN 0.410 nan 8.300 nan 0.000 0.470 101 S N 0.807 116.632 115.700 0.208 0.000 2.819 101 S HA 0.783 5.253 4.470 0.000 0.000 0.299 101 S C 0.283 174.935 174.600 0.086 0.000 1.192 101 S CA 0.017 58.284 58.200 0.112 0.000 0.847 101 S CB 1.155 64.386 63.200 0.052 0.000 1.224 101 S HN 0.738 nan 8.310 nan 0.000 0.537 102 G N 0.762 109.529 108.800 -0.054 0.000 2.613 102 G HA2 0.349 4.309 3.960 0.000 0.000 0.218 102 G HA3 0.349 4.309 3.960 0.000 0.000 0.218 102 G C 0.460 175.206 174.900 -0.257 0.000 1.508 102 G CA 0.261 45.214 45.100 -0.245 0.000 0.788 102 G HN 0.953 nan 8.290 nan 0.000 0.603 103 I N -0.775 119.600 120.570 -0.325 0.000 2.918 103 I HA 0.659 4.829 4.170 0.000 0.000 0.316 103 I C 0.403 176.487 176.117 -0.055 0.000 1.001 103 I CA -0.673 60.533 61.300 -0.156 0.000 1.142 103 I CB 1.684 39.585 38.000 -0.164 0.000 1.356 103 I HN 0.090 nan 8.210 nan 0.000 0.524 104 S N 2.058 117.752 115.700 -0.010 0.000 2.569 104 S HA 0.065 4.535 4.470 0.000 0.000 0.274 104 S C -0.201 174.399 174.600 -0.000 0.000 1.353 104 S CA -0.164 58.038 58.200 0.004 0.000 1.023 104 S CB -0.294 62.916 63.200 0.016 0.000 0.876 104 S HN 0.887 nan 8.310 nan 0.000 0.540 105 N N 0.911 119.619 118.700 0.014 0.000 2.718 105 N HA 0.213 4.953 4.740 0.000 0.000 0.260 105 N C 0.278 175.815 175.510 0.046 0.000 1.089 105 N CA -0.022 53.045 53.050 0.030 0.000 1.021 105 N CB 0.998 39.507 38.487 0.036 0.000 1.618 105 N HN 0.522 nan 8.380 nan 0.000 0.554 106 A N 3.404 126.254 122.820 0.051 0.000 1.873 106 A HA -0.229 4.091 4.320 0.000 0.000 0.218 106 A C 1.672 179.294 177.584 0.063 0.000 1.193 106 A CA 1.600 53.666 52.037 0.047 0.000 0.629 106 A CB -1.058 17.969 19.000 0.045 0.000 0.826 106 A HN 0.823 nan 8.150 nan 0.000 0.447 107 Y N -0.043 120.247 120.300 -0.017 0.000 2.165 107 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 107 Y C 2.077 177.965 175.900 -0.020 0.000 1.155 107 Y CA 1.887 59.976 58.100 -0.019 0.000 1.164 107 Y CB -0.166 38.284 38.460 -0.018 0.000 0.978 107 Y HN 0.256 nan 8.280 nan 0.000 0.513 108 L N -0.035 121.254 121.223 0.111 0.000 2.027 108 L HA -0.197 4.143 4.340 0.000 0.000 0.206 108 L C 2.172 178.999 176.870 -0.071 0.000 1.074 108 L CA 1.973 56.829 54.840 0.026 0.000 0.745 108 L CB -0.415 41.694 42.059 0.084 0.000 0.898 108 L HN 0.340 nan 8.230 nan 0.000 0.433 109 E N -0.234 119.939 120.200 -0.045 0.000 2.085 109 E HA -0.237 4.113 4.350 0.000 0.000 0.194 109 E C 1.838 178.383 176.600 -0.091 0.000 0.994 109 E CA 1.339 57.705 56.400 -0.056 0.000 0.801 109 E CB 0.015 29.697 29.700 -0.030 0.000 0.743 109 E HN 0.477 nan 8.360 nan 0.000 0.453 110 N N 0.935 119.561 118.700 -0.124 0.000 2.006 110 N HA -0.191 4.549 4.740 0.000 0.000 0.196 110 N C 2.114 177.510 175.510 -0.190 0.000 1.057 110 N CA 1.645 54.603 53.050 -0.154 0.000 0.853 110 N CB -0.497 37.874 38.487 -0.194 0.000 1.051 110 N HN 0.320 nan 8.380 nan 0.000 0.423 111 I N -1.792 118.599 120.570 -0.300 0.000 2.454 111 I HA -0.043 4.127 4.170 0.000 0.000 0.254 111 I C 2.026 178.038 176.117 -0.175 0.000 1.156 111 I CA 1.286 62.416 61.300 -0.283 0.000 1.433 111 I CB -0.316 37.428 38.000 -0.426 0.000 1.082 111 I HN -0.023 nan 8.210 nan 0.000 0.432 112 A N 1.749 124.482 122.820 -0.145 0.000 1.832 112 A HA 0.097 4.417 4.320 0.000 0.000 0.214 112 A C 2.646 180.178 177.584 -0.086 0.000 1.204 112 A CA 1.764 53.740 52.037 -0.100 0.000 0.606 112 A CB -1.270 17.680 19.000 -0.083 0.000 0.849 112 A HN 0.535 nan 8.150 nan 0.000 0.445 113 A N -0.554 122.218 122.820 -0.081 0.000 1.892 113 A HA -0.323 3.997 4.320 0.000 0.000 0.218 113 A C 2.233 179.777 177.584 -0.066 0.000 1.188 113 A CA 2.325 54.323 52.037 -0.065 0.000 0.631 113 A CB -0.853 18.113 19.000 -0.058 0.000 0.822 113 A HN 0.705 nan 8.150 nan 0.000 0.447 114 Q N -0.552 119.199 119.800 -0.081 0.000 2.112 114 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 114 Q C 1.871 177.828 176.000 -0.071 0.000 0.987 114 Q CA 2.060 57.816 55.803 -0.078 0.000 0.858 114 Q CB -0.394 28.285 28.738 -0.098 0.000 0.905 114 Q HN 0.615 nan 8.270 nan 0.000 0.420 115 A N -0.103 122.670 122.820 -0.079 0.000 2.235 115 A HA 0.001 4.321 4.320 0.000 0.000 0.208 115 A C 0.306 177.859 177.584 -0.052 0.000 1.172 115 A CA 0.404 52.399 52.037 -0.069 0.000 0.786 115 A CB 0.028 18.979 19.000 -0.081 0.000 0.804 115 A HN 0.346 nan 8.150 nan 0.000 0.479 116 K N -0.361 120.010 120.400 -0.049 0.000 3.096 116 K HA -0.141 4.179 4.320 0.000 0.000 0.266 116 K C -0.841 175.737 176.600 -0.037 0.000 1.043 116 K CA 0.773 57.037 56.287 -0.037 0.000 0.758 116 K CB -1.050 31.435 32.500 -0.026 0.000 1.260 116 K HN 0.600 nan 8.250 nan 0.000 0.481 117 R N 0.911 121.382 120.500 -0.050 0.000 2.599 117 R HA 0.270 4.610 4.340 0.000 0.000 0.295 117 R C 0.217 176.473 176.300 -0.072 0.000 0.963 117 R CA -0.862 55.204 56.100 -0.057 0.000 0.883 117 R CB 1.542 31.805 30.300 -0.062 0.000 1.171 117 R HN 0.098 nan 8.270 nan 0.000 0.450 118 K N 2.294 122.644 120.400 -0.082 0.000 2.412 118 K HA 0.072 4.392 4.320 0.000 0.000 0.281 118 K C -0.618 175.889 176.600 -0.154 0.000 1.027 118 K CA -0.274 55.950 56.287 -0.105 0.000 0.989 118 K CB 0.445 32.882 32.500 -0.106 0.000 0.935 118 K HN 0.278 nan 8.250 nan 0.000 0.475 119 L N 6.003 127.146 121.223 -0.135 0.000 2.319 119 L HA 0.322 4.662 4.340 0.000 0.000 0.281 119 L C -1.458 175.323 176.870 -0.147 0.000 1.005 119 L CA -0.482 54.270 54.840 -0.147 0.000 0.828 119 L CB 1.648 43.656 42.059 -0.085 0.000 1.227 119 L HN 0.364 nan 8.230 nan 0.000 0.415 120 V N 5.634 125.407 119.914 -0.235 0.000 2.333 120 V HA 0.369 4.489 4.120 0.000 0.000 0.274 120 V C 0.061 176.164 176.094 0.016 0.000 1.028 120 V CA -0.701 61.520 62.300 -0.132 0.000 0.851 120 V CB 0.904 32.593 31.823 -0.223 0.000 1.000 120 V HN 0.649 nan 8.190 nan 0.000 0.456 121 K N 5.445 125.878 120.400 0.055 0.000 2.250 121 K HA 0.377 4.697 4.320 0.000 0.000 0.285 121 K C 0.803 177.512 176.600 0.181 0.000 1.097 121 K CA -0.259 56.089 56.287 0.102 0.000 0.913 121 K CB 0.977 33.519 32.500 0.070 0.000 1.179 121 K HN 0.536 nan 8.250 nan 0.000 0.462 122 L N 1.720 123.098 121.223 0.258 0.000 2.131 122 L HA -0.150 4.190 4.340 0.000 0.000 0.210 122 L C 1.431 178.520 176.870 0.365 0.000 1.092 122 L CA 1.068 56.096 54.840 0.314 0.000 0.759 122 L CB -0.278 41.986 42.059 0.342 0.000 0.903 122 L HN 0.595 nan 8.230 nan 0.000 0.435 123 F N 0.508 120.506 119.950 0.081 0.000 2.641 123 F HA -0.114 4.414 4.527 0.000 0.000 0.298 123 F C 2.059 177.893 175.800 0.056 0.000 1.146 123 F CA 0.758 58.798 58.000 0.067 0.000 1.464 123 F CB -0.485 38.550 39.000 0.059 0.000 1.101 123 F HN 0.164 nan 8.300 nan 0.000 0.585 124 E N -0.660 119.671 120.200 0.218 0.000 2.465 124 E HA 0.060 4.410 4.350 0.000 0.000 0.191 124 E C 0.516 177.168 176.600 0.086 0.000 1.053 124 E CA -0.095 56.382 56.400 0.127 0.000 0.869 124 E CB 0.287 30.049 29.700 0.104 0.000 0.977 124 E HN 0.259 nan 8.360 nan 0.000 0.483 125 R N 0.817 121.371 120.500 0.089 0.000 2.459 125 R HA 0.112 4.452 4.340 0.000 0.000 0.281 125 R C 0.346 176.657 176.300 0.019 0.000 1.050 125 R CA -0.500 55.636 56.100 0.060 0.000 1.055 125 R CB 0.756 31.106 30.300 0.084 0.000 1.045 125 R HN -0.024 nan 8.270 nan 0.000 0.495 126 D N 1.443 121.845 120.400 0.002 0.000 2.144 126 D HA -0.161 4.479 4.640 0.000 0.000 0.200 126 D C 1.293 177.548 176.300 -0.075 0.000 0.978 126 D CA 1.521 55.501 54.000 -0.034 0.000 0.833 126 D CB -0.035 40.745 40.800 -0.034 0.000 0.961 126 D HN 0.608 nan 8.370 nan 0.000 0.470 127 D N 0.878 121.243 120.400 -0.057 0.000 2.117 127 D HA -0.147 4.493 4.640 0.000 0.000 0.198 127 D C 2.115 178.385 176.300 -0.050 0.000 0.982 127 D CA 0.389 54.312 54.000 -0.127 0.000 0.828 127 D CB -0.596 40.188 40.800 -0.027 0.000 0.967 127 D HN 0.122 nan 8.370 nan 0.000 0.464 128 I N 1.779 122.381 120.570 0.052 0.000 2.127 128 I HA -0.243 3.927 4.170 0.000 0.000 0.241 128 I C 2.674 178.733 176.117 -0.096 0.000 1.075 128 I CA 1.356 62.673 61.300 0.029 0.000 1.334 128 I CB -1.359 36.623 38.000 -0.031 0.000 1.040 128 I HN 0.100 nan 8.210 nan 0.000 0.405 129 A N 0.555 123.298 122.820 -0.128 0.000 1.978 129 A HA -0.193 4.128 4.320 0.000 0.000 0.220 129 A C 2.371 179.887 177.584 -0.114 0.000 1.170 129 A CA 1.569 53.521 52.037 -0.142 0.000 0.636 129 A CB -0.661 18.284 19.000 -0.091 0.000 0.810 129 A HN 0.433 nan 8.150 nan 0.000 0.448 130 I N -2.489 117.996 120.570 -0.142 0.000 2.339 130 I HA -0.180 3.990 4.170 0.000 0.000 0.245 130 I C 2.316 178.355 176.117 -0.130 0.000 1.096 130 I CA 0.976 62.173 61.300 -0.171 0.000 1.408 130 I CB -0.351 37.495 38.000 -0.257 0.000 1.092 130 I HN 0.418 nan 8.210 nan 0.000 0.423 131 Y N 1.047 121.313 120.300 -0.057 0.000 2.128 131 Y HA -0.271 4.279 4.550 0.000 0.000 0.284 131 Y C 2.338 178.203 175.900 -0.059 0.000 1.154 131 Y CA 1.669 59.740 58.100 -0.049 0.000 1.149 131 Y CB -0.606 37.825 38.460 -0.047 0.000 0.976 131 Y HN 0.219 nan 8.280 nan 0.000 0.505 132 N N -0.294 118.442 118.700 0.059 0.000 2.364 132 N HA -0.163 4.577 4.740 0.000 0.000 0.183 132 N C 1.837 177.344 175.510 -0.004 0.000 1.022 132 N CA 0.936 53.975 53.050 -0.018 0.000 0.883 132 N CB -0.173 38.220 38.487 -0.157 0.000 0.965 132 N HN 0.344 nan 8.380 nan 0.000 0.438 133 S N 0.746 116.442 115.700 -0.006 0.000 2.419 133 S HA -0.080 4.390 4.470 0.000 0.000 0.233 133 S C 1.810 176.429 174.600 0.031 0.000 1.016 133 S CA 0.558 58.761 58.200 0.004 0.000 0.974 133 S CB -0.419 62.774 63.200 -0.011 0.000 0.786 133 S HN 0.251 nan 8.310 nan 0.000 0.492 134 I N 2.434 123.029 120.570 0.041 0.000 2.113 134 I HA -0.050 4.120 4.170 0.000 0.000 0.238 134 I C -0.713 175.433 176.117 0.048 0.000 1.070 134 I CA 0.889 62.218 61.300 0.048 0.000 1.332 134 I CB -1.455 36.581 38.000 0.060 0.000 1.044 134 I HN 0.214 nan 8.210 nan 0.000 0.402 135 P HA -0.206 nan 4.420 nan 0.000 0.217 135 P C 1.766 179.099 177.300 0.055 0.000 1.148 135 P CA 1.884 65.012 63.100 0.047 0.000 0.828 135 P CB -0.238 31.490 31.700 0.047 0.000 0.783 136 T N -1.746 112.841 114.554 0.055 0.000 2.857 136 T HA -0.086 4.264 4.350 0.000 0.000 0.266 136 T C 1.714 176.469 174.700 0.091 0.000 1.048 136 T CA 1.566 63.706 62.100 0.066 0.000 1.139 136 T CB -1.198 67.704 68.868 0.056 0.000 0.874 136 T HN -0.092 nan 8.240 nan 0.000 0.455 137 V N 1.099 121.072 119.914 0.098 0.000 2.332 137 V HA -0.148 3.972 4.120 0.000 0.000 0.248 137 V C 2.591 178.758 176.094 0.121 0.000 1.055 137 V CA 2.122 64.512 62.300 0.150 0.000 1.038 137 V CB -1.125 30.777 31.823 0.132 0.000 0.651 137 V HN 0.518 nan 8.190 nan 0.000 0.450 138 E N 1.253 121.495 120.200 0.069 0.000 2.110 138 E HA -0.137 4.213 4.350 0.000 0.000 0.193 138 E C 2.385 179.021 176.600 0.060 0.000 0.988 138 E CA 1.356 57.781 56.400 0.041 0.000 0.804 138 E CB -0.543 29.175 29.700 0.029 0.000 0.745 138 E HN 0.704 nan 8.360 nan 0.000 0.458 139 G N 0.940 109.786 108.800 0.077 0.000 2.440 139 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 139 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 139 G C 1.642 176.612 174.900 0.117 0.000 1.154 139 G CA 1.407 46.559 45.100 0.086 0.000 0.767 139 G HN 0.202 nan 8.290 nan 0.000 0.552 140 T N 1.172 115.821 114.554 0.158 0.000 2.857 140 T HA 0.144 4.494 4.350 0.000 0.000 0.266 140 T C 1.512 176.404 174.700 0.320 0.000 1.048 140 T CA 0.110 62.346 62.100 0.228 0.000 1.139 140 T CB 0.006 69.039 68.868 0.275 0.000 0.874 140 T HN 0.174 nan 8.240 nan 0.000 0.455 144 A N 0.643 123.579 122.820 0.194 0.000 1.898 144 A HA -0.008 4.313 4.320 0.000 0.000 0.214 144 A C 1.886 179.507 177.584 0.062 0.000 1.183 144 A CA 1.419 53.560 52.037 0.173 0.000 0.622 144 A CB -0.339 18.846 19.000 0.309 0.000 0.824 144 A HN 0.306 nan 8.150 nan 0.000 0.444 145 I N 0.693 121.285 120.570 0.037 0.000 2.163 145 I HA -0.371 3.799 4.170 0.000 0.000 0.243 145 I C 2.894 178.968 176.117 -0.072 0.000 1.085 145 I CA 1.948 63.230 61.300 -0.030 0.000 1.347 145 I CB -0.418 37.566 38.000 -0.027 0.000 1.044 145 I HN 0.617 nan 8.210 nan 0.000 0.408 146 Q N 0.099 119.851 119.800 -0.080 0.000 2.172 146 Q HA -0.168 4.172 4.340 0.000 0.000 0.200 146 Q C 1.298 177.124 176.000 -0.291 0.000 0.964 146 Q CA 1.352 57.034 55.803 -0.203 0.000 0.855 146 Q CB -0.388 28.188 28.738 -0.270 0.000 0.918 146 Q HN 0.594 nan 8.270 nan 0.000 0.444 147 H N 1.410 120.459 119.070 -0.036 0.000 2.538 147 H HA 0.197 4.753 4.556 0.000 0.000 0.286 147 H C 0.008 175.284 175.328 -0.088 0.000 1.035 147 H CA 0.924 56.951 56.048 -0.036 0.000 1.169 147 H CB 0.384 30.146 29.762 -0.001 0.000 1.417 147 H HN 0.385 nan 8.280 nan 0.000 0.567 148 T N -1.520 112.961 114.554 -0.121 0.000 2.900 148 T HA 0.157 4.507 4.350 0.000 0.000 0.295 148 T C 0.421 174.951 174.700 -0.284 0.000 1.044 148 T CA -0.994 60.899 62.100 -0.346 0.000 0.995 148 T CB 2.430 70.763 68.868 -0.892 0.000 1.072 148 T HN 0.047 nan 8.240 nan 0.000 0.473 149 D N -0.137 120.145 120.400 -0.196 0.000 2.340 149 D HA 0.129 4.769 4.640 0.000 0.000 0.217 149 D C 0.293 176.604 176.300 0.018 0.000 1.081 149 D CA -0.243 53.724 54.000 -0.056 0.000 0.842 149 D CB -0.487 40.328 40.800 0.025 0.000 0.934 149 D HN 0.726 nan 8.370 nan 0.000 0.511 150 Y N -2.096 118.230 120.300 0.043 0.000 2.675 150 Y HA 0.728 5.278 4.550 0.000 0.000 0.328 150 Y C 0.102 176.036 175.900 0.057 0.000 1.092 150 Y CA -1.642 56.486 58.100 0.047 0.000 1.190 150 Y CB 0.503 38.994 38.460 0.051 0.000 1.350 150 Y HN -0.290 nan 8.280 nan 0.000 0.525 151 T N 1.526 116.273 114.554 0.321 0.000 2.837 151 T HA 0.339 4.689 4.350 0.000 0.000 0.285 151 T C 1.186 176.072 174.700 0.310 0.000 0.984 151 T CA -0.435 61.794 62.100 0.213 0.000 1.049 151 T CB 0.290 69.256 68.868 0.162 0.000 0.947 151 T HN 0.745 nan 8.240 nan 0.000 0.472 152 I N 2.406 123.108 120.570 0.220 0.000 2.208 152 I HA -0.116 4.054 4.170 0.000 0.000 0.245 152 I C 1.565 177.824 176.117 0.237 0.000 1.097 152 I CA 0.853 62.302 61.300 0.248 0.000 1.363 152 I CB -0.229 37.852 38.000 0.135 0.000 1.051 152 I HN 0.672 nan 8.210 nan 0.000 0.413 153 H N 1.651 120.780 119.070 0.098 0.000 3.094 153 H HA -0.025 4.531 4.556 0.000 0.000 0.320 153 H C 1.155 176.533 175.328 0.085 0.000 1.000 153 H CA 1.145 57.237 56.048 0.073 0.000 1.413 153 H CB 0.554 30.343 29.762 0.044 0.000 1.405 153 H HN 0.464 nan 8.280 nan 0.000 0.586 154 G N 3.853 112.630 108.800 -0.039 0.000 2.189 154 G HA2 -0.320 3.640 3.960 0.000 0.000 0.267 154 G HA3 -0.320 3.640 3.960 0.000 0.000 0.267 154 G C 0.488 175.413 174.900 0.042 0.000 0.975 154 G CA 0.853 45.974 45.100 0.035 0.000 0.644 154 G HN 0.950 nan 8.290 nan 0.000 0.537 155 S N -0.660 115.080 115.700 0.068 0.000 2.707 155 S HA 0.710 5.181 4.470 0.000 0.000 0.276 155 S C -0.064 174.555 174.600 0.030 0.000 1.179 155 S CA -0.509 57.711 58.200 0.032 0.000 0.992 155 S CB 1.655 64.930 63.200 0.126 0.000 1.030 155 S HN 0.257 nan 8.310 nan 0.000 0.554 156 Q N 0.911 120.711 119.800 -0.000 0.000 2.340 156 Q HA 0.527 4.867 4.340 0.000 0.000 0.259 156 Q C -1.203 174.819 176.000 0.036 0.000 0.964 156 Q CA -0.437 55.372 55.803 0.010 0.000 0.900 156 Q CB 1.445 30.170 28.738 -0.021 0.000 1.228 156 Q HN 0.530 nan 8.270 nan 0.000 0.449 157 V N 1.593 121.536 119.914 0.048 0.000 2.487 157 V HA 0.648 4.768 4.120 0.000 0.000 0.298 157 V C -0.431 175.675 176.094 0.019 0.000 1.028 157 V CA -0.912 61.402 62.300 0.024 0.000 0.860 157 V CB 1.861 33.696 31.823 0.019 0.000 0.991 157 V HN 0.808 nan 8.190 nan 0.000 0.427 158 A N 4.965 127.795 122.820 0.017 0.000 2.290 158 A HA 0.800 5.120 4.320 0.000 0.000 0.310 158 A C -0.634 176.948 177.584 -0.004 0.000 1.202 158 A CA -0.412 51.668 52.037 0.072 0.000 0.837 158 A CB 1.049 20.127 19.000 0.130 0.000 1.139 158 A HN 0.681 nan 8.150 nan 0.000 0.509 159 V N 3.913 123.826 119.914 -0.002 0.000 2.409 159 V HA 0.291 4.411 4.120 0.000 0.000 0.291 159 V C -0.795 175.265 176.094 -0.056 0.000 1.020 159 V CA -0.557 61.706 62.300 -0.063 0.000 0.848 159 V CB 1.324 33.097 31.823 -0.084 0.000 0.990 159 V HN 0.724 nan 8.190 nan 0.000 0.430 160 L N 4.694 125.882 121.223 -0.058 0.000 2.257 160 L HA 0.841 5.181 4.340 0.000 0.000 0.290 160 L C 0.620 177.432 176.870 -0.096 0.000 1.044 160 L CA 0.474 55.263 54.840 -0.085 0.000 0.810 160 L CB 0.499 42.535 42.059 -0.038 0.000 1.193 160 L HN 0.989 nan 8.230 nan 0.000 0.425 161 G N 3.613 112.333 108.800 -0.133 0.000 3.225 161 G HA2 -0.086 3.874 3.960 0.000 0.000 0.686 161 G HA3 -0.086 3.874 3.960 0.000 0.000 0.686 161 G C -0.874 173.954 174.900 -0.120 0.000 1.105 161 G CA -0.827 44.217 45.100 -0.093 0.000 0.831 161 G HN 0.500 nan 8.290 nan 0.000 0.578 162 L N 3.157 124.287 121.223 -0.154 0.000 3.096 162 L HA 0.613 4.953 4.340 0.000 0.000 0.247 162 L C 1.324 177.964 176.870 -0.383 0.000 1.321 162 L CA 0.749 55.385 54.840 -0.340 0.000 1.044 162 L CB 0.072 41.802 42.059 -0.549 0.000 1.434 162 L HN 1.030 nan 8.230 nan 0.000 0.533 163 G N -0.620 108.101 108.800 -0.132 0.000 2.494 163 G HA2 0.172 4.132 3.960 0.000 0.000 0.270 163 G HA3 0.172 4.132 3.960 0.000 0.000 0.270 163 G C 0.804 175.658 174.900 -0.077 0.000 1.423 163 G CA -0.448 44.623 45.100 -0.048 0.000 1.055 163 G HN 0.371 nan 8.290 nan 0.000 0.536 164 R N -1.151 119.322 120.500 -0.045 0.000 2.096 164 R HA -0.119 4.221 4.340 0.000 0.000 0.240 164 R C 2.859 179.123 176.300 -0.059 0.000 1.139 164 R CA 2.213 58.279 56.100 -0.057 0.000 0.952 164 R CB -0.693 29.577 30.300 -0.051 0.000 0.854 164 R HN 0.627 nan 8.270 nan 0.000 0.436 165 T N -1.701 112.827 114.554 -0.044 0.000 2.939 165 T HA 0.083 4.433 4.350 0.000 0.000 0.254 165 T C 1.470 176.152 174.700 -0.031 0.000 1.041 165 T CA 0.368 62.450 62.100 -0.031 0.000 1.142 165 T CB -0.577 68.282 68.868 -0.015 0.000 0.874 165 T HN 0.280 nan 8.240 nan 0.000 0.452 169 I N 2.273 122.880 120.570 0.062 0.000 2.179 169 I HA -0.107 4.063 4.170 0.000 0.000 0.242 169 I C 2.931 179.143 176.117 0.159 0.000 1.088 169 I CA 1.658 63.036 61.300 0.130 0.000 1.357 169 I CB -0.310 37.718 38.000 0.048 0.000 1.051 169 I HN 0.361 nan 8.210 nan 0.000 0.409 170 A N 0.759 123.615 122.820 0.060 0.000 1.877 170 A HA -0.250 4.070 4.320 0.000 0.000 0.216 170 A C 2.475 180.112 177.584 0.089 0.000 1.186 170 A CA 1.713 53.785 52.037 0.058 0.000 0.620 170 A CB -0.672 18.326 19.000 -0.004 0.000 0.822 170 A HN 0.338 nan 8.150 nan 0.000 0.443 171 R N -0.811 119.724 120.500 0.059 0.000 2.073 171 R HA -0.129 4.211 4.340 0.000 0.000 0.234 171 R C 2.110 178.450 176.300 0.067 0.000 1.134 171 R CA 2.132 58.260 56.100 0.046 0.000 0.952 171 R CB -0.660 29.653 30.300 0.022 0.000 0.850 171 R HN 0.502 nan 8.270 nan 0.000 0.433 172 T N 0.608 115.219 114.554 0.095 0.000 2.701 172 T HA -0.084 4.266 4.350 0.000 0.000 0.263 172 T C 1.515 176.236 174.700 0.035 0.000 1.040 172 T CA 1.475 63.610 62.100 0.059 0.000 1.147 172 T CB -0.333 68.569 68.868 0.056 0.000 0.865 172 T HN 0.150 nan 8.240 nan 0.000 0.426 173 F N 1.792 121.751 119.950 0.016 0.000 2.161 173 F HA -0.008 4.519 4.527 0.000 0.000 0.300 173 F C 2.608 178.413 175.800 0.008 0.000 1.089 173 F CA 0.708 58.721 58.000 0.021 0.000 1.282 173 F CB -0.836 38.181 39.000 0.030 0.000 1.010 173 F HN 0.128 nan 8.300 nan 0.000 0.485 174 A N 0.065 122.981 122.820 0.160 0.000 1.883 174 A HA -0.136 4.184 4.320 0.000 0.000 0.217 174 A C 2.433 180.030 177.584 0.023 0.000 1.186 174 A CA 1.848 53.927 52.037 0.070 0.000 0.624 174 A CB -1.370 17.662 19.000 0.053 0.000 0.822 174 A HN 0.305 nan 8.150 nan 0.000 0.444 175 A N -1.449 121.381 122.820 0.016 0.000 2.024 175 A HA -0.008 4.312 4.320 0.000 0.000 0.220 175 A C 1.806 179.384 177.584 -0.009 0.000 1.164 175 A CA 1.708 53.744 52.037 -0.001 0.000 0.643 175 A CB -0.316 18.680 19.000 -0.006 0.000 0.806 175 A HN 0.521 nan 8.150 nan 0.000 0.451 176 L N -1.746 119.459 121.223 -0.029 0.000 2.667 176 L HA 0.372 4.712 4.340 0.000 0.000 0.232 176 L C 1.458 178.324 176.870 -0.006 0.000 1.138 176 L CA 1.065 55.889 54.840 -0.028 0.000 0.921 176 L CB -0.056 41.919 42.059 -0.140 0.000 1.180 176 L HN 0.628 nan 8.230 nan 0.000 0.487 177 G N -1.346 107.400 108.800 -0.089 0.000 2.176 177 G HA2 -0.209 3.751 3.960 0.000 0.000 0.232 177 G HA3 -0.209 3.751 3.960 0.000 0.000 0.232 177 G C 0.617 175.332 174.900 -0.308 0.000 0.986 177 G CA 0.148 45.028 45.100 -0.367 0.000 0.643 177 G HN 0.736 nan 8.290 nan 0.000 0.522 178 A N 0.043 122.827 122.820 -0.060 0.000 2.366 178 A HA 0.571 4.891 4.320 0.000 0.000 0.249 178 A C 0.492 178.081 177.584 0.008 0.000 1.084 178 A CA -0.042 52.013 52.037 0.030 0.000 0.794 178 A CB 0.214 19.323 19.000 0.182 0.000 1.034 178 A HN 0.381 nan 8.150 nan 0.000 0.491 179 N N 1.115 119.826 118.700 0.018 0.000 2.521 179 N HA 0.263 5.003 4.740 0.000 0.000 0.236 179 N C -1.057 174.480 175.510 0.045 0.000 1.067 179 N CA -0.030 53.031 53.050 0.019 0.000 0.939 179 N CB 1.221 39.713 38.487 0.008 0.000 1.201 179 N HN 0.301 nan 8.380 nan 0.000 0.511 180 V N 3.404 123.351 119.914 0.055 0.000 2.406 180 V HA 0.173 4.293 4.120 0.000 0.000 0.272 180 V C 0.606 176.742 176.094 0.070 0.000 1.043 180 V CA -0.578 61.762 62.300 0.067 0.000 0.915 180 V CB 0.890 32.762 31.823 0.081 0.000 0.988 180 V HN 0.513 nan 8.190 nan 0.000 0.466 181 K N 4.512 124.970 120.400 0.095 0.000 2.156 181 K HA 0.831 5.151 4.320 0.000 0.000 0.254 181 K C -1.283 175.425 176.600 0.180 0.000 0.950 181 K CA -0.699 55.683 56.287 0.159 0.000 0.849 181 K CB 2.482 35.099 32.500 0.195 0.000 1.100 181 K HN 0.438 nan 8.250 nan 0.000 0.434 182 V N 0.572 120.562 119.914 0.127 0.000 2.638 182 V HA 0.658 4.778 4.120 0.000 0.000 0.306 182 V C -0.573 175.256 176.094 -0.442 0.000 1.052 182 V CA -0.208 62.059 62.300 -0.053 0.000 0.885 182 V CB 1.516 33.285 31.823 -0.090 0.000 0.999 182 V HN 0.975 nan 8.190 nan 0.000 0.424 183 G N 4.430 112.721 108.800 -0.849 0.000 2.348 183 G HA2 0.855 4.815 3.960 0.000 0.000 0.312 183 G HA3 0.855 4.815 3.960 0.000 0.000 0.312 183 G C -0.311 174.190 174.900 -0.665 0.000 1.126 183 G CA 0.097 44.295 45.100 -1.502 0.000 0.865 183 G HN 1.707 nan 8.290 nan 0.000 0.474 184 A N 2.233 124.711 122.820 -0.570 0.000 2.567 184 A HA 0.804 5.124 4.320 0.000 0.000 0.289 184 A C 0.882 178.165 177.584 -0.501 0.000 1.177 184 A CA -0.412 51.418 52.037 -0.345 0.000 0.694 184 A CB 1.261 20.182 19.000 -0.133 0.000 1.292 184 A HN 0.807 nan 8.150 nan 0.000 0.425 185 R N -0.359 119.891 120.500 -0.417 0.000 2.194 185 R HA 0.180 4.520 4.340 0.000 0.000 0.194 185 R C 0.795 176.915 176.300 -0.301 0.000 0.985 185 R CA 1.133 56.889 56.100 -0.573 0.000 1.104 185 R CB -0.553 29.567 30.300 -0.300 0.000 1.092 185 R HN 0.861 nan 8.270 nan 0.000 0.555 186 S N 0.633 116.185 115.700 -0.246 0.000 2.585 186 S HA 0.114 4.584 4.470 0.000 0.000 0.273 186 S C 0.698 175.238 174.600 -0.101 0.000 1.339 186 S CA -0.259 57.821 58.200 -0.201 0.000 1.028 186 S CB 1.734 64.697 63.200 -0.396 0.000 0.906 186 S HN 0.290 nan 8.310 nan 0.000 0.528 187 S N 2.351 118.022 115.700 -0.049 0.000 2.423 187 S HA 0.013 4.483 4.470 0.000 0.000 0.231 187 S C 2.141 176.742 174.600 0.002 0.000 1.014 187 S CA 0.823 59.020 58.200 -0.006 0.000 0.965 187 S CB -0.738 62.465 63.200 0.004 0.000 0.785 187 S HN 0.910 nan 8.310 nan 0.000 0.495 188 A N 1.326 124.140 122.820 -0.011 0.000 1.897 188 A HA -0.082 4.238 4.320 0.000 0.000 0.215 188 A C 1.731 179.388 177.584 0.123 0.000 1.181 188 A CA 1.079 53.138 52.037 0.036 0.000 0.620 188 A CB -0.829 18.186 19.000 0.025 0.000 0.821 188 A HN 0.607 nan 8.150 nan 0.000 0.443 189 H N -1.151 117.884 119.070 -0.059 0.000 2.319 189 H HA -0.132 4.424 4.556 0.000 0.000 0.299 189 H C 1.938 177.220 175.328 -0.078 0.000 1.092 189 H CA 1.147 57.148 56.048 -0.077 0.000 1.302 189 H CB -0.046 29.651 29.762 -0.108 0.000 1.373 189 H HN 0.313 nan 8.280 nan 0.000 0.497 190 L N 0.742 122.002 121.223 0.060 0.000 2.042 190 L HA -0.167 4.173 4.340 0.000 0.000 0.210 190 L C 2.713 179.590 176.870 0.012 0.000 1.076 190 L CA 1.706 56.549 54.840 0.006 0.000 0.749 190 L CB -1.127 40.936 42.059 0.005 0.000 0.893 190 L HN 0.263 nan 8.230 nan 0.000 0.432 191 A N -0.960 121.873 122.820 0.023 0.000 1.930 191 A HA -0.213 4.107 4.320 0.000 0.000 0.217 191 A C 2.496 180.086 177.584 0.010 0.000 1.175 191 A CA 1.605 53.653 52.037 0.017 0.000 0.627 191 A CB -0.423 18.588 19.000 0.019 0.000 0.815 191 A HN 0.383 nan 8.150 nan 0.000 0.443 192 R N -0.086 120.420 120.500 0.009 0.000 2.075 192 R HA 0.065 4.405 4.340 0.000 0.000 0.226 192 R C 1.762 178.047 176.300 -0.026 0.000 1.114 192 R CA 1.361 57.455 56.100 -0.010 0.000 0.972 192 R CB -0.568 29.718 30.300 -0.023 0.000 0.869 192 R HN 0.457 nan 8.270 nan 0.000 0.437 193 I N 0.616 121.164 120.570 -0.036 0.000 2.185 193 I HA -0.357 3.813 4.170 0.000 0.000 0.246 193 I C 2.543 178.652 176.117 -0.013 0.000 1.088 193 I CA 2.103 63.380 61.300 -0.038 0.000 1.347 193 I CB -0.582 37.387 38.000 -0.052 0.000 1.041 193 I HN 0.458 nan 8.210 nan 0.000 0.415 194 T N 0.075 114.628 114.554 -0.002 0.000 2.777 194 T HA -0.159 4.191 4.350 0.000 0.000 0.266 194 T C 1.017 175.720 174.700 0.005 0.000 1.040 194 T CA 0.989 63.093 62.100 0.007 0.000 1.141 194 T CB -0.383 68.494 68.868 0.015 0.000 0.868 194 T HN 0.485 nan 8.240 nan 0.000 0.444 198 L N 0.788 122.020 121.223 0.015 0.000 2.472 198 L HA 0.669 5.009 4.340 0.000 0.000 0.256 198 L C 0.582 177.473 176.870 0.034 0.000 1.111 198 L CA -1.086 53.768 54.840 0.024 0.000 0.800 198 L CB 1.053 43.124 42.059 0.020 0.000 1.286 198 L HN -0.140 nan 8.230 nan 0.000 0.479 199 V N 3.014 122.961 119.914 0.055 0.000 2.350 199 V HA 0.344 4.464 4.120 0.000 0.000 0.276 199 V C -2.141 174.014 176.094 0.102 0.000 1.028 199 V CA -1.292 61.056 62.300 0.079 0.000 0.860 199 V CB 1.244 33.124 31.823 0.096 0.000 0.990 199 V HN 0.642 nan 8.190 nan 0.000 0.453 200 P HA 0.551 nan 4.420 nan 0.000 0.286 200 P C -1.139 176.221 177.300 0.100 0.000 1.261 200 P CA -0.369 62.751 63.100 0.033 0.000 0.821 200 P CB 1.399 33.097 31.700 -0.003 0.000 1.013 201 F N -1.309 118.523 119.950 -0.197 0.000 2.626 201 F HA 0.547 5.074 4.527 0.000 0.000 0.311 201 F C -0.551 175.170 175.800 -0.133 0.000 1.088 201 F CA -1.297 56.535 58.000 -0.280 0.000 0.949 201 F CB 1.197 39.683 39.000 -0.858 0.000 1.322 201 F HN 0.276 nan 8.300 nan 0.000 0.461 202 H N 1.279 120.330 119.070 -0.033 0.000 2.525 202 H HA 0.194 4.750 4.556 0.000 0.000 0.339 202 H C 0.914 176.237 175.328 -0.008 0.000 1.109 202 H CA 0.712 56.717 56.048 -0.071 0.000 1.352 202 H CB 2.251 32.015 29.762 0.003 0.000 1.461 202 H HN 0.950 nan 8.280 nan 0.000 0.533 203 T N 0.405 114.895 114.554 -0.107 0.000 3.007 203 T HA -0.115 4.235 4.350 0.000 0.000 0.270 203 T C 0.989 175.837 174.700 0.246 0.000 1.107 203 T CA 0.960 63.082 62.100 0.037 0.000 1.118 203 T CB 0.072 68.876 68.868 -0.105 0.000 0.889 203 T HN 0.459 nan 8.240 nan 0.000 0.506 204 D N 1.868 122.537 120.400 0.447 0.000 2.309 204 D HA -0.060 4.580 4.640 0.000 0.000 0.212 204 D C 1.773 178.191 176.300 0.197 0.000 0.968 204 D CA 0.776 54.918 54.000 0.236 0.000 0.882 204 D CB -0.080 40.765 40.800 0.075 0.000 0.918 204 D HN 0.563 nan 8.370 nan 0.000 0.503 205 E N 0.084 120.461 120.200 0.295 0.000 2.463 205 E HA 0.015 4.365 4.350 0.000 0.000 0.193 205 E C 1.895 178.694 176.600 0.332 0.000 1.041 205 E CA -0.298 56.285 56.400 0.305 0.000 0.879 205 E CB 0.030 29.975 29.700 0.409 0.000 0.997 205 E HN 0.174 nan 8.360 nan 0.000 0.478 206 L N 2.278 123.705 121.223 0.339 0.000 2.030 206 L HA -0.312 4.028 4.340 0.000 0.000 0.222 206 L C 2.224 179.181 176.870 0.144 0.000 1.082 206 L CA 2.103 57.129 54.840 0.310 0.000 0.785 206 L CB -0.515 41.678 42.059 0.225 0.000 0.895 206 L HN 0.038 nan 8.230 nan 0.000 0.439 207 K N -0.902 119.553 120.400 0.092 0.000 2.032 207 K HA -0.260 4.060 4.320 0.000 0.000 0.218 207 K C 1.939 178.530 176.600 -0.015 0.000 1.054 207 K CA 2.128 58.434 56.287 0.032 0.000 0.941 207 K CB -0.219 32.294 32.500 0.022 0.000 0.720 207 K HN 0.418 nan 8.250 nan 0.000 0.449 208 E N -0.278 119.902 120.200 -0.033 0.000 2.204 208 E HA -0.156 4.194 4.350 0.000 0.000 0.195 208 E C 1.783 178.193 176.600 -0.317 0.000 0.990 208 E CA 1.309 57.614 56.400 -0.158 0.000 0.821 208 E CB -0.231 29.359 29.700 -0.183 0.000 0.750 208 E HN 0.521 nan 8.360 nan 0.000 0.477 209 H N -1.229 117.678 119.070 -0.273 0.000 2.575 209 H HA 0.047 4.603 4.556 0.000 0.000 0.267 209 H C 1.585 176.700 175.328 -0.354 0.000 0.966 209 H CA 0.592 56.346 56.048 -0.489 0.000 1.165 209 H CB 0.650 29.656 29.762 -1.260 0.000 1.433 209 H HN 0.026 nan 8.280 nan 0.000 0.544 210 V N -2.686 117.162 119.914 -0.110 0.000 3.483 210 V HA 0.172 4.292 4.120 0.000 0.000 0.301 210 V C 1.639 177.703 176.094 -0.049 0.000 1.389 210 V CA -0.136 62.132 62.300 -0.053 0.000 1.101 210 V CB 0.412 32.236 31.823 0.002 0.000 0.971 210 V HN 0.094 nan 8.190 nan 0.000 0.434 211 K N 1.472 121.827 120.400 -0.075 0.000 2.001 211 K HA -0.103 4.217 4.320 0.000 0.000 0.214 211 K C 0.068 176.639 176.600 -0.049 0.000 1.050 211 K CA 1.922 58.174 56.287 -0.059 0.000 0.934 211 K CB -0.106 32.347 32.500 -0.078 0.000 0.718 211 K HN 0.597 nan 8.250 nan 0.000 0.443 212 D N 0.690 121.052 120.400 -0.063 0.000 2.404 212 D HA 0.246 4.886 4.640 0.000 0.000 0.267 212 D C -0.355 175.915 176.300 -0.051 0.000 1.194 212 D CA -0.190 53.779 54.000 -0.052 0.000 0.910 212 D CB 0.425 41.192 40.800 -0.055 0.000 1.090 212 D HN 0.166 nan 8.370 nan 0.000 0.511 213 I N -2.757 117.791 120.570 -0.036 0.000 2.934 213 I HA 0.466 4.636 4.170 0.000 0.000 0.306 213 I C 0.394 176.502 176.117 -0.015 0.000 1.110 213 I CA -0.875 60.409 61.300 -0.027 0.000 1.019 213 I CB 2.280 40.273 38.000 -0.011 0.000 1.227 213 I HN -0.273 nan 8.210 nan 0.000 0.434 214 D N 2.433 122.826 120.400 -0.012 0.000 2.149 214 D HA 0.243 4.884 4.640 0.000 0.000 0.206 214 D C 0.366 176.750 176.300 0.140 0.000 0.967 214 D CA 1.729 55.744 54.000 0.026 0.000 0.848 214 D CB 0.680 41.420 40.800 -0.100 0.000 0.998 214 D HN 0.379 nan 8.370 nan 0.000 0.474 215 I N 0.337 120.973 120.570 0.109 0.000 2.569 215 I HA 0.181 4.351 4.170 0.000 0.000 0.290 215 I C -1.010 175.111 176.117 0.006 0.000 1.088 215 I CA -0.656 60.694 61.300 0.084 0.000 1.047 215 I CB 3.186 41.251 38.000 0.108 0.000 1.237 215 I HN -0.054 nan 8.210 nan 0.000 0.421 216 C N 8.216 127.512 119.300 -0.006 0.000 2.335 216 C HA 0.602 5.062 4.460 0.000 0.000 0.318 216 C C -0.211 174.749 174.990 -0.049 0.000 1.150 216 C CA -0.462 58.545 59.018 -0.019 0.000 1.466 216 C CB -0.813 26.930 27.740 0.006 0.000 2.024 216 C HN 0.630 nan 8.230 nan 0.000 0.429 217 I N 5.782 126.292 120.570 -0.100 0.000 2.315 217 I HA 0.301 4.471 4.170 0.000 0.000 0.291 217 I C 0.116 176.193 176.117 -0.067 0.000 1.006 217 I CA 0.199 61.431 61.300 -0.115 0.000 1.265 217 I CB 0.867 38.725 38.000 -0.236 0.000 1.387 217 I HN 0.684 nan 8.210 nan 0.000 0.475 218 N N 3.555 122.234 118.700 -0.035 0.000 2.443 218 N HA 0.387 5.127 4.740 0.000 0.000 0.295 218 N C 0.079 175.581 175.510 -0.013 0.000 1.076 218 N CA -0.184 52.852 53.050 -0.022 0.000 0.919 218 N CB 1.702 40.180 38.487 -0.016 0.000 1.176 218 N HN 0.517 nan 8.380 nan 0.000 0.487 219 T N 1.509 116.052 114.554 -0.019 0.000 2.966 219 T HA 0.339 4.689 4.350 0.000 0.000 0.254 219 T C 0.275 174.972 174.700 -0.005 0.000 0.961 219 T CA -0.139 61.954 62.100 -0.012 0.000 0.915 219 T CB 0.043 68.894 68.868 -0.029 0.000 1.186 219 T HN 0.406 nan 8.240 nan 0.000 0.505 220 I N 3.644 124.207 120.570 -0.012 0.000 2.441 220 I HA 0.231 4.401 4.170 0.000 0.000 0.287 220 I C -2.170 173.950 176.117 0.006 0.000 1.049 220 I CA -2.232 59.062 61.300 -0.009 0.000 1.381 220 I CB 1.188 39.173 38.000 -0.024 0.000 1.409 220 I HN -0.082 nan 8.210 nan 0.000 0.523 221 P HA 0.143 nan 4.420 nan 0.000 0.230 221 P C -0.464 176.847 177.300 0.018 0.000 1.791 221 P CA 0.129 63.242 63.100 0.023 0.000 1.020 221 P CB 0.239 31.954 31.700 0.026 0.000 1.977 225 L N 5.369 126.561 121.223 -0.052 0.000 2.437 225 L HA 0.346 4.686 4.340 0.000 0.000 0.243 225 L C 0.140 176.957 176.870 -0.087 0.000 1.346 225 L CA 0.470 55.271 54.840 -0.066 0.000 1.233 225 L CB -1.766 40.232 42.059 -0.101 0.000 1.436 225 L HN 0.540 nan 8.230 nan 0.000 0.416 226 N N -0.326 118.328 118.700 -0.076 0.000 2.491 226 N HA 0.111 4.851 4.740 0.000 0.000 0.279 226 N C 0.852 176.256 175.510 -0.177 0.000 1.236 226 N CA -0.602 52.382 53.050 -0.110 0.000 0.982 226 N CB 0.269 38.702 38.487 -0.090 0.000 1.194 226 N HN 0.266 nan 8.380 nan 0.000 0.582 227 Q N -1.081 118.527 119.800 -0.319 0.000 2.217 227 Q HA -0.254 4.086 4.340 0.000 0.000 0.209 227 Q C 1.400 177.113 176.000 -0.478 0.000 0.988 227 Q CA 2.711 58.074 55.803 -0.733 0.000 0.878 227 Q CB -0.586 27.646 28.738 -0.843 0.000 0.909 227 Q HN 0.819 nan 8.270 nan 0.000 0.424 228 T N -1.924 112.490 114.554 -0.235 0.000 2.978 228 T HA 0.045 4.395 4.350 0.000 0.000 0.262 228 T C 1.751 176.420 174.700 -0.051 0.000 1.063 228 T CA 0.828 62.854 62.100 -0.124 0.000 1.140 228 T CB -0.177 68.640 68.868 -0.085 0.000 0.886 228 T HN 0.171 nan 8.240 nan 0.000 0.470 229 V N 1.862 121.751 119.914 -0.041 0.000 2.307 229 V HA -0.013 4.107 4.120 0.000 0.000 0.245 229 V C 2.767 178.878 176.094 0.028 0.000 1.045 229 V CA 1.621 63.921 62.300 -0.000 0.000 1.024 229 V CB -0.642 31.184 31.823 0.006 0.000 0.651 229 V HN 0.498 nan 8.190 nan 0.000 0.449 230 L N 0.975 122.229 121.223 0.051 0.000 2.191 230 L HA -0.139 4.201 4.340 0.000 0.000 0.212 230 L C 2.697 179.696 176.870 0.216 0.000 1.103 230 L CA 1.660 56.590 54.840 0.150 0.000 0.769 230 L CB -0.945 41.282 42.059 0.280 0.000 0.908 230 L HN 0.578 nan 8.230 nan 0.000 0.438 231 S N -0.667 115.166 115.700 0.221 0.000 2.440 231 S HA -0.111 4.359 4.470 0.000 0.000 0.238 231 S C 1.110 175.771 174.600 0.102 0.000 1.010 231 S CA 0.727 59.057 58.200 0.217 0.000 0.972 231 S CB -0.406 62.883 63.200 0.148 0.000 0.774 231 S HN 0.557 nan 8.310 nan 0.000 0.501 235 P HA -0.053 nan 4.420 nan 0.000 0.219 235 P C 1.036 178.356 177.300 0.032 0.000 1.144 235 P CA 1.143 64.251 63.100 0.012 0.000 0.806 235 P CB 0.096 31.799 31.700 0.006 0.000 0.771 236 K N -1.402 119.018 120.400 0.033 0.000 2.360 236 K HA -0.026 4.294 4.320 0.000 0.000 0.201 236 K C 0.407 177.052 176.600 0.074 0.000 1.046 236 K CA 0.741 57.060 56.287 0.054 0.000 0.945 236 K CB -0.470 32.045 32.500 0.025 0.000 0.750 236 K HN 0.230 nan 8.250 nan 0.000 0.464 237 T N 1.364 115.950 114.554 0.053 0.000 2.856 237 T HA 0.246 4.596 4.350 0.000 0.000 0.292 237 T C -0.536 174.206 174.700 0.071 0.000 0.980 237 T CA -0.625 61.512 62.100 0.062 0.000 1.091 237 T CB 1.216 70.105 68.868 0.035 0.000 0.936 237 T HN -0.077 nan 8.240 nan 0.000 0.503 238 L N 4.215 125.493 121.223 0.091 0.000 2.282 238 L HA 0.587 4.927 4.340 0.000 0.000 0.288 238 L C -0.869 176.026 176.870 0.042 0.000 1.033 238 L CA -0.474 54.408 54.840 0.070 0.000 0.807 238 L CB 0.397 42.514 42.059 0.097 0.000 1.209 238 L HN 0.603 nan 8.230 nan 0.000 0.423 239 I N 6.253 126.837 120.570 0.024 0.000 2.321 239 I HA 0.314 4.484 4.170 0.000 0.000 0.291 239 I C -0.705 175.425 176.117 0.021 0.000 0.998 239 I CA -0.272 61.034 61.300 0.010 0.000 1.227 239 I CB 1.083 39.076 38.000 -0.012 0.000 1.368 239 I HN 0.460 nan 8.210 nan 0.000 0.466 240 L N 6.155 127.385 121.223 0.012 0.000 2.318 240 L HA 0.398 4.738 4.340 0.000 0.000 0.277 240 L C -0.706 176.185 176.870 0.035 0.000 1.008 240 L CA -0.511 54.345 54.840 0.027 0.000 0.846 240 L CB 1.313 43.382 42.059 0.017 0.000 1.220 240 L HN 0.491 nan 8.230 nan 0.000 0.423 241 D N 3.644 124.096 120.400 0.086 0.000 2.373 241 D HA 0.300 4.940 4.640 0.000 0.000 0.227 241 D C 0.292 176.652 176.300 0.099 0.000 1.091 241 D CA -0.210 53.852 54.000 0.104 0.000 0.840 241 D CB 1.851 42.778 40.800 0.211 0.000 1.060 241 D HN 0.349 nan 8.370 nan 0.000 0.502 242 L N 2.569 123.831 121.223 0.066 0.000 2.616 242 L HA 0.339 4.679 4.340 0.000 0.000 0.229 242 L C 1.238 178.147 176.870 0.065 0.000 1.110 242 L CA -0.066 54.812 54.840 0.063 0.000 0.884 242 L CB 0.026 42.113 42.059 0.047 0.000 1.115 242 L HN 0.357 nan 8.230 nan 0.000 0.481 243 A N -0.244 122.616 122.820 0.067 0.000 2.466 243 A HA 0.318 4.638 4.320 0.000 0.000 0.238 243 A C 0.715 178.346 177.584 0.079 0.000 1.074 243 A CA 0.011 52.087 52.037 0.064 0.000 0.774 243 A CB 0.096 19.131 19.000 0.059 0.000 1.015 243 A HN 0.173 nan 8.150 nan 0.000 0.498 244 S N 0.500 116.243 115.700 0.072 0.000 2.579 244 S HA 0.188 4.658 4.470 0.000 0.000 0.275 244 S C 0.638 175.280 174.600 0.070 0.000 1.345 244 S CA -0.383 57.860 58.200 0.071 0.000 1.031 244 S CB 0.228 63.470 63.200 0.070 0.000 0.892 244 S HN 0.630 nan 8.310 nan 0.000 0.529 245 R N 2.588 123.122 120.500 0.057 0.000 2.560 245 R HA -0.071 4.269 4.340 0.000 0.000 0.296 245 R C -1.515 174.819 176.300 0.057 0.000 0.873 245 R CA -0.155 55.974 56.100 0.049 0.000 1.140 245 R CB -0.020 30.295 30.300 0.025 0.000 0.875 245 R HN 0.461 nan 8.270 nan 0.000 0.419 246 P HA 0.137 nan 4.420 nan 0.000 0.258 246 P C 0.509 177.930 177.300 0.201 0.000 1.416 246 P CA 0.420 63.585 63.100 0.108 0.000 0.927 246 P CB 0.686 32.448 31.700 0.103 0.000 1.444 247 G N 0.579 109.481 108.800 0.170 0.000 2.562 247 G HA2 -0.130 3.830 3.960 0.000 0.000 0.250 247 G HA3 -0.130 3.830 3.960 0.000 0.000 0.250 247 G C 0.510 175.489 174.900 0.130 0.000 1.269 247 G CA -0.249 44.979 45.100 0.212 0.000 0.919 247 G HN 0.459 nan 8.290 nan 0.000 0.574 248 G N -1.092 107.749 108.800 0.069 0.000 3.651 248 G HA2 0.619 4.579 3.960 0.000 0.000 0.267 248 G HA3 0.619 4.579 3.960 0.000 0.000 0.267 248 G C 0.341 175.170 174.900 -0.118 0.000 1.009 248 G CA 1.700 46.791 45.100 -0.016 0.000 0.866 248 G HN 1.776 nan 8.290 nan 0.000 0.488 249 T N -1.216 113.171 114.554 -0.278 0.000 2.909 249 T HA 0.397 4.747 4.350 0.000 0.000 0.299 249 T C -1.623 172.783 174.700 -0.490 0.000 1.073 249 T CA -0.502 61.307 62.100 -0.485 0.000 0.999 249 T CB 2.211 70.664 68.868 -0.691 0.000 1.098 249 T HN -0.143 nan 8.240 nan 0.000 0.477 250 D N 3.499 123.748 120.400 -0.251 0.000 2.545 250 D HA 0.165 4.805 4.640 0.000 0.000 0.227 250 D C 0.853 177.128 176.300 -0.042 0.000 1.150 250 D CA -0.665 53.292 54.000 -0.073 0.000 1.046 250 D CB -0.827 39.957 40.800 -0.027 0.000 1.098 250 D HN 0.545 nan 8.370 nan 0.000 0.502 251 F N 2.144 122.135 119.950 0.068 0.000 2.065 251 F HA -0.280 4.247 4.527 0.000 0.000 0.298 251 F C 2.472 178.311 175.800 0.064 0.000 1.112 251 F CA 1.180 59.213 58.000 0.056 0.000 1.212 251 F CB -0.240 38.779 39.000 0.032 0.000 0.975 251 F HN 0.287 nan 8.300 nan 0.000 0.476 252 K N -0.360 120.200 120.400 0.266 0.000 2.127 252 K HA -0.281 4.040 4.320 0.000 0.000 0.208 252 K C 1.958 178.651 176.600 0.154 0.000 1.047 252 K CA 2.111 58.502 56.287 0.173 0.000 0.927 252 K CB -1.318 31.271 32.500 0.149 0.000 0.716 252 K HN 0.402 nan 8.250 nan 0.000 0.450 253 Y N 1.704 122.030 120.300 0.044 0.000 2.201 253 Y HA 0.010 4.560 4.550 0.000 0.000 0.292 253 Y C 2.617 178.526 175.900 0.014 0.000 1.119 253 Y CA 1.193 59.304 58.100 0.019 0.000 1.127 253 Y CB -0.488 37.972 38.460 0.000 0.000 1.019 253 Y HN 0.081 nan 8.280 nan 0.000 0.514 254 A N 0.586 123.459 122.820 0.088 0.000 1.909 254 A HA -0.398 3.922 4.320 0.000 0.000 0.221 254 A C 2.102 179.649 177.584 -0.061 0.000 1.223 254 A CA 2.502 54.534 52.037 -0.007 0.000 0.658 254 A CB -1.278 17.743 19.000 0.034 0.000 0.831 254 A HN 0.679 nan 8.150 nan 0.000 0.462 255 E N -0.090 120.111 120.200 0.001 0.000 2.026 255 E HA -0.274 4.076 4.350 0.000 0.000 0.206 255 E C 1.940 178.496 176.600 -0.073 0.000 1.028 255 E CA 2.221 58.617 56.400 -0.006 0.000 0.845 255 E CB -0.254 29.467 29.700 0.034 0.000 0.772 255 E HN 0.648 nan 8.360 nan 0.000 0.462 256 K N -0.320 120.011 120.400 -0.116 0.000 2.089 256 K HA -0.221 4.100 4.320 0.000 0.000 0.210 256 K C 2.249 178.721 176.600 -0.214 0.000 1.048 256 K CA 1.591 57.783 56.287 -0.159 0.000 0.926 256 K CB -0.194 32.192 32.500 -0.190 0.000 0.714 256 K HN 0.196 nan 8.250 nan 0.000 0.448 257 Q N -0.398 119.202 119.800 -0.333 0.000 2.500 257 Q HA -0.014 4.326 4.340 0.000 0.000 0.213 257 Q C 0.905 176.829 176.000 -0.128 0.000 0.974 257 Q CA 1.115 56.754 55.803 -0.273 0.000 0.918 257 Q CB 0.175 28.705 28.738 -0.347 0.000 0.980 257 Q HN 0.605 nan 8.270 nan 0.000 0.505 258 G N 1.113 109.857 108.800 -0.092 0.000 2.212 258 G HA2 -0.249 3.711 3.960 0.000 0.000 0.255 258 G HA3 -0.249 3.711 3.960 0.000 0.000 0.255 258 G C -0.115 174.772 174.900 -0.022 0.000 1.062 258 G CA 0.048 45.122 45.100 -0.043 0.000 0.815 258 G HN 0.311 nan 8.290 nan 0.000 0.497 259 I N -0.208 120.350 120.570 -0.021 0.000 2.389 259 I HA 0.327 4.497 4.170 0.000 0.000 0.288 259 I C 0.514 176.644 176.117 0.022 0.000 0.999 259 I CA -0.926 60.375 61.300 0.002 0.000 1.129 259 I CB 1.830 39.830 38.000 -0.001 0.000 1.288 259 I HN 0.034 nan 8.210 nan 0.000 0.444 260 K N 5.588 126.004 120.400 0.026 0.000 2.315 260 K HA 0.508 4.828 4.320 0.000 0.000 0.291 260 K C -0.473 176.144 176.600 0.029 0.000 1.074 260 K CA -0.068 56.232 56.287 0.022 0.000 0.936 260 K CB 0.446 32.948 32.500 0.005 0.000 1.049 260 K HN 0.745 nan 8.250 nan 0.000 0.471 261 A N 5.439 128.304 122.820 0.075 0.000 2.331 261 A HA 0.606 4.926 4.320 0.000 0.000 0.320 261 A C -1.129 176.579 177.584 0.206 0.000 1.138 261 A CA -0.833 51.278 52.037 0.125 0.000 0.790 261 A CB 0.697 19.765 19.000 0.113 0.000 1.206 261 A HN 0.681 nan 8.150 nan 0.000 0.470 262 L N 2.645 123.965 121.223 0.161 0.000 2.385 262 L HA 0.464 4.804 4.340 0.000 0.000 0.273 262 L C -1.087 175.874 176.870 0.153 0.000 0.990 262 L CA -0.914 53.979 54.840 0.088 0.000 0.821 262 L CB 1.881 43.905 42.059 -0.058 0.000 1.279 262 L HN 0.647 nan 8.230 nan 0.000 0.412 263 L N 3.304 124.563 121.223 0.060 0.000 2.275 263 L HA 0.671 5.011 4.340 0.000 0.000 0.288 263 L C -0.002 176.881 176.870 0.021 0.000 1.046 263 L CA 0.017 54.892 54.840 0.058 0.000 0.805 263 L CB 1.372 43.356 42.059 -0.125 0.000 1.193 263 L HN 0.691 nan 8.230 nan 0.000 0.426 264 A N 7.284 130.135 122.820 0.052 0.000 2.842 264 A HA 0.674 4.994 4.320 0.000 0.000 0.339 264 A C -2.617 175.000 177.584 0.054 0.000 1.177 264 A CA -1.011 51.054 52.037 0.047 0.000 0.797 264 A CB -0.267 18.768 19.000 0.058 0.000 1.094 264 A HN 0.560 nan 8.150 nan 0.000 0.474 265 P HA 0.430 nan 4.420 nan 0.000 0.281 265 P C 0.715 178.055 177.300 0.068 0.000 1.249 265 P CA 0.694 63.828 63.100 0.056 0.000 0.810 265 P CB 1.308 33.030 31.700 0.037 0.000 1.008 266 G N 1.391 110.248 108.800 0.096 0.000 2.323 266 G HA2 -0.266 3.694 3.960 0.000 0.000 0.292 266 G HA3 -0.266 3.694 3.960 0.000 0.000 0.292 266 G C 0.558 175.518 174.900 0.099 0.000 1.040 266 G CA 0.011 45.179 45.100 0.114 0.000 0.942 266 G HN 0.456 nan 8.290 nan 0.000 0.506 267 L N 0.308 121.586 121.223 0.093 0.000 2.046 267 L HA 0.064 4.404 4.340 0.000 0.000 0.208 267 L C 0.742 177.661 176.870 0.082 0.000 1.077 267 L CA 2.417 57.306 54.840 0.081 0.000 0.747 267 L CB -1.276 40.830 42.059 0.078 0.000 0.896 267 L HN 0.234 nan 8.230 nan 0.000 0.432 268 P HA -0.137 nan 4.420 nan 0.000 0.215 268 P C 1.655 179.012 177.300 0.094 0.000 1.157 268 P CA 1.786 64.937 63.100 0.085 0.000 0.874 268 P CB -0.275 31.478 31.700 0.088 0.000 0.790 269 G N -0.508 108.361 108.800 0.115 0.000 2.440 269 G HA2 -0.248 3.713 3.960 0.000 0.000 0.218 269 G HA3 -0.248 3.713 3.960 0.000 0.000 0.218 269 G C 1.493 176.439 174.900 0.076 0.000 1.154 269 G CA 0.766 45.927 45.100 0.102 0.000 0.767 269 G HN 0.252 nan 8.290 nan 0.000 0.552 270 I N -0.499 120.112 120.570 0.068 0.000 2.333 270 I HA -0.020 4.150 4.170 0.000 0.000 0.246 270 I C 2.556 178.705 176.117 0.054 0.000 1.106 270 I CA 0.322 61.655 61.300 0.055 0.000 1.411 270 I CB -0.024 38.006 38.000 0.051 0.000 1.082 270 I HN 0.057 nan 8.210 nan 0.000 0.420 271 V N 0.208 120.157 119.914 0.058 0.000 2.685 271 V HA 0.217 4.337 4.120 0.000 0.000 0.244 271 V C 0.906 177.028 176.094 0.048 0.000 1.054 271 V CA 1.078 63.409 62.300 0.051 0.000 1.076 271 V CB 0.459 32.313 31.823 0.053 0.000 0.725 271 V HN 0.400 nan 8.190 nan 0.000 0.467 272 A N -0.391 122.461 122.820 0.053 0.000 3.266 272 A HA 0.573 4.893 4.320 0.000 0.000 0.310 272 A C -1.901 175.719 177.584 0.059 0.000 1.066 272 A CA -0.720 51.347 52.037 0.049 0.000 0.839 272 A CB 0.460 19.485 19.000 0.041 0.000 1.192 272 A HN 0.286 nan 8.150 nan 0.000 0.496 273 P HA -0.214 nan 4.420 nan 0.000 0.216 273 P C 1.622 178.969 177.300 0.078 0.000 1.150 273 P CA 1.388 64.537 63.100 0.082 0.000 0.843 273 P CB 0.312 32.068 31.700 0.093 0.000 0.787 274 K N -0.941 119.498 120.400 0.065 0.000 2.032 274 K HA -0.115 4.205 4.320 0.000 0.000 0.209 274 K C 1.903 178.524 176.600 0.036 0.000 1.048 274 K CA 1.985 58.304 56.287 0.053 0.000 0.927 274 K CB -0.751 31.774 32.500 0.042 0.000 0.712 274 K HN -0.000 nan 8.250 nan 0.000 0.441 275 T N 0.207 114.779 114.554 0.031 0.000 2.851 275 T HA 0.020 4.370 4.350 0.000 0.000 0.262 275 T C 1.772 176.481 174.700 0.016 0.000 1.043 275 T CA 0.946 63.054 62.100 0.013 0.000 1.140 275 T CB -0.282 68.595 68.868 0.015 0.000 0.872 275 T HN 0.399 nan 8.240 nan 0.000 0.446 276 A N 1.507 124.353 122.820 0.043 0.000 1.892 276 A HA -0.017 4.303 4.320 0.000 0.000 0.218 276 A C 2.576 180.199 177.584 0.064 0.000 1.188 276 A CA 2.127 54.202 52.037 0.063 0.000 0.631 276 A CB -1.416 17.643 19.000 0.098 0.000 0.822 276 A HN 0.515 nan 8.150 nan 0.000 0.447 277 G N -1.547 107.291 108.800 0.064 0.000 2.408 277 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 277 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 277 G C 1.615 176.522 174.900 0.013 0.000 1.150 277 G CA 1.033 46.167 45.100 0.056 0.000 0.776 277 G HN 0.605 nan 8.290 nan 0.000 0.542 278 Q N -0.411 119.384 119.800 -0.008 0.000 2.170 278 Q HA 0.033 4.373 4.340 0.000 0.000 0.203 278 Q C 2.523 178.469 176.000 -0.091 0.000 0.976 278 Q CA 0.794 56.569 55.803 -0.046 0.000 0.858 278 Q CB -0.153 28.556 28.738 -0.048 0.000 0.907 278 Q HN 0.579 nan 8.270 nan 0.000 0.433 279 I N -0.024 120.491 120.570 -0.092 0.000 2.202 279 I HA -0.307 3.863 4.170 0.000 0.000 0.242 279 I C 1.981 178.044 176.117 -0.089 0.000 1.091 279 I CA 0.976 62.183 61.300 -0.156 0.000 1.368 279 I CB -0.257 37.686 38.000 -0.095 0.000 1.058 279 I HN 0.241 nan 8.210 nan 0.000 0.410 280 L N 0.667 121.884 121.223 -0.010 0.000 1.989 280 L HA -0.223 4.117 4.340 0.000 0.000 0.211 280 L C 2.925 179.773 176.870 -0.038 0.000 1.071 280 L CA 1.532 56.387 54.840 0.025 0.000 0.749 280 L CB -0.908 41.204 42.059 0.088 0.000 0.890 280 L HN 0.237 nan 8.230 nan 0.000 0.431 281 A N 0.469 123.257 122.820 -0.053 0.000 1.884 281 A HA -0.280 4.040 4.320 0.000 0.000 0.219 281 A C 2.094 179.618 177.584 -0.100 0.000 1.197 281 A CA 2.396 54.382 52.037 -0.085 0.000 0.637 281 A CB -0.787 18.167 19.000 -0.076 0.000 0.827 281 A HN 0.486 nan 8.150 nan 0.000 0.450 282 N N -0.231 118.404 118.700 -0.108 0.000 2.166 282 N HA -0.103 4.637 4.740 0.000 0.000 0.186 282 N C 1.621 177.078 175.510 -0.087 0.000 1.019 282 N CA 1.539 54.520 53.050 -0.116 0.000 0.856 282 N CB -0.476 37.906 38.487 -0.176 0.000 0.993 282 N HN 0.296 nan 8.380 nan 0.000 0.426 283 V N 1.099 120.971 119.914 -0.070 0.000 2.488 283 V HA -0.044 4.076 4.120 0.000 0.000 0.246 283 V C 2.341 178.393 176.094 -0.071 0.000 1.046 283 V CA 0.727 63.016 62.300 -0.019 0.000 1.053 283 V CB -0.307 31.544 31.823 0.047 0.000 0.679 283 V HN 0.191 nan 8.190 nan 0.000 0.458 284 L N -0.154 120.985 121.223 -0.141 0.000 2.042 284 L HA -0.199 4.141 4.340 0.000 0.000 0.210 284 L C 2.754 179.484 176.870 -0.232 0.000 1.076 284 L CA 1.888 56.549 54.840 -0.297 0.000 0.749 284 L CB -0.598 41.262 42.059 -0.332 0.000 0.893 284 L HN 0.400 nan 8.230 nan 0.000 0.432 285 S N -0.063 115.550 115.700 -0.144 0.000 2.359 285 S HA -0.316 4.154 4.470 0.000 0.000 0.223 285 S C 2.151 176.713 174.600 -0.062 0.000 1.039 285 S CA 2.043 60.185 58.200 -0.097 0.000 1.042 285 S CB -0.210 62.945 63.200 -0.075 0.000 0.915 285 S HN 0.322 nan 8.310 nan 0.000 0.439 286 K N 0.291 120.665 120.400 -0.042 0.000 2.063 286 K HA -0.069 4.251 4.320 0.000 0.000 0.208 286 K C 2.153 178.760 176.600 0.012 0.000 1.048 286 K CA 1.602 57.886 56.287 -0.006 0.000 0.928 286 K CB -0.310 32.198 32.500 0.014 0.000 0.713 286 K HN 0.455 nan 8.250 nan 0.000 0.442 287 L N 0.750 121.975 121.223 0.002 0.000 2.217 287 L HA -0.111 4.229 4.340 0.000 0.000 0.211 287 L C 2.234 179.162 176.870 0.097 0.000 1.107 287 L CA 0.534 55.419 54.840 0.075 0.000 0.783 287 L CB -0.205 41.944 42.059 0.150 0.000 0.919 287 L HN 0.190 nan 8.230 nan 0.000 0.442 288 L N -0.496 120.735 121.223 0.013 0.000 2.179 288 L HA -0.028 4.312 4.340 0.000 0.000 0.208 288 L C 2.836 179.736 176.870 0.049 0.000 1.096 288 L CA 0.714 55.578 54.840 0.040 0.000 0.779 288 L CB -0.604 41.434 42.059 -0.034 0.000 0.922 288 L HN 0.164 nan 8.230 nan 0.000 0.443 289 A N 0.134 122.970 122.820 0.027 0.000 1.933 289 A HA -0.208 4.112 4.320 0.000 0.000 0.218 289 A C 2.171 179.781 177.584 0.044 0.000 1.175 289 A CA 1.534 53.588 52.037 0.028 0.000 0.628 289 A CB -0.332 18.677 19.000 0.016 0.000 0.814 289 A HN 0.422 nan 8.150 nan 0.000 0.444 290 E N -0.246 119.988 120.200 0.057 0.000 2.031 290 E HA -0.174 4.176 4.350 0.000 0.000 0.193 290 E C 1.864 178.512 176.600 0.080 0.000 0.994 290 E CA 1.437 57.877 56.400 0.066 0.000 0.800 290 E CB -0.325 29.421 29.700 0.076 0.000 0.752 290 E HN 0.703 nan 8.360 nan 0.000 0.447 291 I N 1.023 121.658 120.570 0.109 0.000 2.163 291 I HA -0.333 3.837 4.170 0.000 0.000 0.243 291 I C 2.759 178.945 176.117 0.116 0.000 1.085 291 I CA 1.320 62.700 61.300 0.133 0.000 1.347 291 I CB -0.272 37.832 38.000 0.175 0.000 1.044 291 I HN 0.145 nan 8.210 nan 0.000 0.408 292 Q N 0.834 120.690 119.800 0.093 0.000 2.226 292 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 292 Q C 2.211 178.239 176.000 0.047 0.000 0.975 292 Q CA 1.557 57.402 55.803 0.070 0.000 0.866 292 Q CB -0.034 28.736 28.738 0.052 0.000 0.915 292 Q HN 0.588 nan 8.270 nan 0.000 0.440 293 A N 0.217 123.064 122.820 0.044 0.000 2.016 293 A HA -0.134 4.186 4.320 0.000 0.000 0.217 293 A C 1.647 179.245 177.584 0.023 0.000 1.162 293 A CA 1.118 53.173 52.037 0.030 0.000 0.662 293 A CB -0.227 18.791 19.000 0.030 0.000 0.812 293 A HN 0.440 nan 8.150 nan 0.000 0.450 294 E N -0.211 120.007 120.200 0.031 0.000 2.204 294 E HA -0.087 4.263 4.350 0.000 0.000 0.195 294 E C 0.323 176.913 176.600 -0.016 0.000 0.990 294 E CA 0.992 57.401 56.400 0.014 0.000 0.821 294 E CB 0.082 29.799 29.700 0.028 0.000 0.750 294 E HN 0.670 nan 8.360 nan 0.000 0.477 295 E N 0.000 120.186 120.200 -0.024 0.000 2.725 295 E HA 0.000 4.350 4.350 0.000 0.000 0.291 295 E CA 0.000 56.366 56.400 -0.056 0.000 0.976 295 E CB 0.000 29.626 29.700 -0.123 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440