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_H 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 0.000 175.507 175.510 -0.006 0.000 1.280 -1 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 -1 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 3 T N -0.727 113.825 114.554 -0.005 0.000 2.821 3 T HA 0.023 4.373 4.350 -0.000 0.000 0.267 3 T C 1.020 175.722 174.700 0.005 0.000 1.046 3 T CA 1.575 63.673 62.100 -0.004 0.000 1.139 3 T CB 0.079 68.945 68.868 -0.003 0.000 0.871 3 T HN 0.500 nan 8.240 nan 0.000 0.454 4 G N 1.409 110.217 108.800 0.014 0.000 3.428 4 G HA2 0.559 4.519 3.960 -0.000 0.000 0.344 4 G HA3 0.559 4.519 3.960 -0.000 0.000 0.344 4 G C -1.359 173.564 174.900 0.038 0.000 1.256 4 G CA -0.223 44.891 45.100 0.025 0.000 1.209 4 G HN 0.374 nan 8.290 nan 0.000 0.470 5 L N 0.828 122.075 121.223 0.039 0.000 2.751 5 L HA 0.434 4.774 4.340 -0.000 0.000 0.261 5 L C -1.161 175.741 176.870 0.054 0.000 0.927 5 L CA -0.543 54.327 54.840 0.050 0.000 0.968 5 L CB 1.947 44.027 42.059 0.036 0.000 1.432 5 L HN 0.282 nan 8.230 nan 0.000 0.439 6 K N 5.129 125.574 120.400 0.075 0.000 2.206 6 K HA 0.831 5.151 4.320 -0.000 0.000 0.264 6 K C -1.153 175.494 176.600 0.078 0.000 0.967 6 K CA -0.193 56.166 56.287 0.121 0.000 0.844 6 K CB 1.947 34.547 32.500 0.167 0.000 1.099 6 K HN 0.417 nan 8.250 nan 0.000 0.441 7 I N 1.714 122.347 120.570 0.105 0.000 2.582 7 I HA 0.466 4.636 4.170 -0.000 0.000 0.292 7 I C -0.824 175.340 176.117 0.079 0.000 1.066 7 I CA -0.970 60.362 61.300 0.053 0.000 1.053 7 I CB 2.260 40.266 38.000 0.010 0.000 1.241 7 I HN 0.626 nan 8.210 nan 0.000 0.421 8 A N 5.905 128.739 122.820 0.023 0.000 2.271 8 A HA 0.758 5.078 4.320 -0.000 0.000 0.317 8 A C -0.793 176.815 177.584 0.040 0.000 1.245 8 A CA -0.487 51.557 52.037 0.011 0.000 0.857 8 A CB 0.926 19.868 19.000 -0.097 0.000 1.175 8 A HN 0.428 nan 8.150 nan 0.000 0.512 9 V N 4.731 124.667 119.914 0.037 0.000 2.334 9 V HA 0.359 4.479 4.120 -0.000 0.000 0.281 9 V C -0.348 175.843 176.094 0.162 0.000 1.016 9 V CA -0.038 62.296 62.300 0.057 0.000 0.832 9 V CB 0.714 32.501 31.823 -0.060 0.000 0.999 9 V HN 0.725 nan 8.190 nan 0.000 0.439 10 I N 4.525 125.207 120.570 0.186 0.000 2.389 10 I HA 0.762 4.932 4.170 -0.000 0.000 0.288 10 I C 0.785 177.023 176.117 0.202 0.000 0.999 10 I CA -0.274 61.149 61.300 0.204 0.000 1.129 10 I CB 1.487 39.573 38.000 0.144 0.000 1.288 10 I HN 0.835 nan 8.210 nan 0.000 0.444 11 G N 3.872 112.782 108.800 0.183 0.000 2.829 11 G HA2 0.319 4.279 3.960 -0.000 0.000 0.628 11 G HA3 0.319 4.279 3.960 -0.000 0.000 0.628 11 G C -0.227 174.731 174.900 0.096 0.000 1.412 11 G CA -0.421 44.684 45.100 0.007 0.000 0.864 11 G HN 1.464 nan 8.290 nan 0.000 0.544 12 G N -0.570 108.213 108.800 -0.028 0.000 2.369 12 G HA2 0.572 4.532 3.960 -0.000 0.000 0.295 12 G HA3 0.572 4.532 3.960 -0.000 0.000 0.295 12 G C -0.846 174.099 174.900 0.076 0.000 1.298 12 G CA 0.605 45.781 45.100 0.126 0.000 0.940 12 G HN 1.242 nan 8.290 nan 0.000 0.536 13 D N -0.821 119.688 120.400 0.183 0.000 2.624 13 D HA 0.660 5.300 4.640 -0.000 0.000 0.257 13 D C 1.772 178.336 176.300 0.440 0.000 1.167 13 D CA 0.182 54.266 54.000 0.139 0.000 1.086 13 D CB 0.646 41.490 40.800 0.073 0.000 1.210 13 D HN 0.779 nan 8.370 nan 0.000 0.631 14 A N -0.390 122.647 122.820 0.363 0.000 2.019 14 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 14 A C 1.941 179.667 177.584 0.237 0.000 1.164 14 A CA 1.493 53.739 52.037 0.349 0.000 0.644 14 A CB -0.565 18.582 19.000 0.245 0.000 0.805 14 A HN 0.348 nan 8.150 nan 0.000 0.449 15 R N -0.893 119.724 120.500 0.193 0.000 2.096 15 R HA -0.185 4.155 4.340 -0.000 0.000 0.240 15 R C 2.335 178.721 176.300 0.144 0.000 1.139 15 R CA 2.022 58.210 56.100 0.147 0.000 0.952 15 R CB -0.324 30.055 30.300 0.133 0.000 0.854 15 R HN 0.523 nan 8.270 nan 0.000 0.436 16 Q N -0.382 119.543 119.800 0.208 0.000 2.167 16 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 16 Q C 1.748 177.785 176.000 0.061 0.000 0.970 16 Q CA 0.907 56.812 55.803 0.169 0.000 0.855 16 Q CB -0.121 28.816 28.738 0.332 0.000 0.911 16 Q HN 0.132 nan 8.270 nan 0.000 0.438 17 L N 0.587 121.891 121.223 0.135 0.000 2.021 17 L HA -0.239 4.101 4.340 -0.000 0.000 0.215 17 L C 2.078 178.980 176.870 0.054 0.000 1.074 17 L CA 1.845 56.741 54.840 0.092 0.000 0.760 17 L CB -0.964 41.194 42.059 0.167 0.000 0.889 17 L HN 0.179 nan 8.230 nan 0.000 0.433 18 E N -0.636 119.597 120.200 0.056 0.000 2.110 18 E HA -0.162 4.189 4.350 -0.000 0.000 0.193 18 E C 2.321 178.893 176.600 -0.047 0.000 0.988 18 E CA 1.018 57.432 56.400 0.023 0.000 0.804 18 E CB -0.216 29.501 29.700 0.028 0.000 0.745 18 E HN 0.445 nan 8.360 nan 0.000 0.458 19 I N -0.081 120.446 120.570 -0.072 0.000 2.202 19 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 19 I C 2.095 178.078 176.117 -0.223 0.000 1.091 19 I CA 0.838 62.065 61.300 -0.123 0.000 1.368 19 I CB -0.250 37.693 38.000 -0.096 0.000 1.058 19 I HN 0.086 nan 8.210 nan 0.000 0.410 20 I N 0.544 120.913 120.570 -0.335 0.000 2.163 20 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 20 I C 2.787 178.482 176.117 -0.704 0.000 1.085 20 I CA 1.446 62.379 61.300 -0.612 0.000 1.347 20 I CB -0.456 36.984 38.000 -0.932 0.000 1.044 20 I HN 0.196 nan 8.210 nan 0.000 0.408 21 R N 1.365 121.560 120.500 -0.509 0.000 2.096 21 R HA -0.276 4.064 4.340 -0.000 0.000 0.240 21 R C 2.314 178.533 176.300 -0.135 0.000 1.139 21 R CA 2.077 58.074 56.100 -0.172 0.000 0.952 21 R CB -0.161 30.214 30.300 0.125 0.000 0.854 21 R HN 0.061 nan 8.270 nan 0.000 0.436 22 K N 0.477 120.797 120.400 -0.134 0.000 2.026 22 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 22 K C 1.951 178.476 176.600 -0.126 0.000 1.048 22 K CA 1.644 57.868 56.287 -0.104 0.000 0.929 22 K CB -0.248 32.193 32.500 -0.098 0.000 0.713 22 K HN 0.277 nan 8.250 nan 0.000 0.439 23 L N 0.314 121.430 121.223 -0.179 0.000 2.109 23 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 23 L C 2.399 179.173 176.870 -0.159 0.000 1.086 23 L CA 1.585 56.327 54.840 -0.164 0.000 0.760 23 L CB -1.049 40.898 42.059 -0.185 0.000 0.910 23 L HN 0.393 nan 8.230 nan 0.000 0.437 24 T N -3.211 111.214 114.554 -0.215 0.000 2.867 24 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 24 T C 1.574 176.232 174.700 -0.070 0.000 1.057 24 T CA 0.984 62.990 62.100 -0.156 0.000 1.136 24 T CB -0.247 68.508 68.868 -0.188 0.000 0.874 24 T HN 0.348 nan 8.240 nan 0.000 0.466 25 E N 1.052 121.219 120.200 -0.056 0.000 2.204 25 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 25 E C 2.248 178.826 176.600 -0.035 0.000 0.990 25 E CA 0.866 57.249 56.400 -0.028 0.000 0.821 25 E CB -0.064 29.623 29.700 -0.021 0.000 0.750 25 E HN 0.623 nan 8.360 nan 0.000 0.477 26 Q N -0.250 119.518 119.800 -0.053 0.000 2.319 26 Q HA 0.043 4.383 4.340 -0.000 0.000 0.202 26 Q C -0.253 175.721 176.000 -0.043 0.000 0.896 26 Q CA -0.009 55.767 55.803 -0.045 0.000 0.942 26 Q CB 0.672 29.378 28.738 -0.054 0.000 1.083 26 Q HN 0.222 nan 8.270 nan 0.000 0.510 27 Q N -1.050 118.720 119.800 -0.050 0.000 2.493 27 Q HA -0.190 4.150 4.340 -0.000 0.000 0.278 27 Q C -0.491 175.482 176.000 -0.045 0.000 1.216 27 Q CA 0.224 56.000 55.803 -0.044 0.000 0.875 27 Q CB -1.432 27.289 28.738 -0.029 0.000 1.262 27 Q HN 0.414 nan 8.270 nan 0.000 0.468 28 A N 0.211 122.995 122.820 -0.060 0.000 2.296 28 A HA 0.400 4.720 4.320 -0.000 0.000 0.264 28 A C 0.043 177.590 177.584 -0.062 0.000 1.097 28 A CA -0.261 51.747 52.037 -0.050 0.000 0.811 28 A CB 0.540 19.506 19.000 -0.057 0.000 1.072 28 A HN 0.203 nan 8.150 nan 0.000 0.495 29 D N 0.623 121.003 120.400 -0.033 0.000 2.232 29 D HA 0.486 5.126 4.640 -0.000 0.000 0.242 29 D C -0.572 175.687 176.300 -0.067 0.000 1.093 29 D CA 0.480 54.441 54.000 -0.064 0.000 0.845 29 D CB 1.035 41.839 40.800 0.006 0.000 1.124 29 D HN 0.343 nan 8.370 nan 0.000 0.467 30 I N 2.710 123.161 120.570 -0.199 0.000 2.433 30 I HA 0.250 4.420 4.170 -0.000 0.000 0.292 30 I C -0.784 175.147 176.117 -0.310 0.000 1.001 30 I CA -0.897 60.297 61.300 -0.175 0.000 1.119 30 I CB 1.179 39.041 38.000 -0.230 0.000 1.289 30 I HN 0.182 nan 8.210 nan 0.000 0.438 31 Y N 6.319 126.542 120.300 -0.128 0.000 2.334 31 Y HA 0.465 5.015 4.550 -0.000 0.000 0.336 31 Y C -0.506 175.329 175.900 -0.109 0.000 0.960 31 Y CA -0.875 57.156 58.100 -0.116 0.000 1.164 31 Y CB 1.550 39.925 38.460 -0.142 0.000 1.155 31 Y HN 0.335 nan 8.280 nan 0.000 0.478 32 L N 4.923 126.158 121.223 0.021 0.000 2.280 32 L HA 0.568 4.908 4.340 -0.000 0.000 0.287 32 L C -0.556 176.415 176.870 0.169 0.000 1.023 32 L CA -0.622 54.230 54.840 0.021 0.000 0.819 32 L CB 1.607 43.583 42.059 -0.139 0.000 1.212 32 L HN 0.493 nan 8.230 nan 0.000 0.420 33 V N 3.319 123.377 119.914 0.240 0.000 2.513 33 V HA 0.902 5.022 4.120 -0.000 0.000 0.299 33 V C 0.620 176.894 176.094 0.300 0.000 1.035 33 V CA 0.455 62.893 62.300 0.231 0.000 0.889 33 V CB 1.287 33.186 31.823 0.127 0.000 0.988 33 V HN 0.933 nan 8.190 nan 0.000 0.440 34 G N 4.470 113.381 108.800 0.185 0.000 2.148 34 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.203 34 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.203 34 G C -0.189 174.577 174.900 -0.222 0.000 0.993 34 G CA 0.380 45.454 45.100 -0.044 0.000 0.661 34 G HN 1.069 nan 8.290 nan 0.000 0.518 35 F N 1.465 121.509 119.950 0.157 0.000 2.764 35 F HA 0.217 4.744 4.527 -0.000 0.000 0.310 35 F C 1.746 177.649 175.800 0.171 0.000 1.124 35 F CA -0.072 58.041 58.000 0.189 0.000 1.252 35 F CB 0.466 39.534 39.000 0.114 0.000 1.010 35 F HN 0.174 nan 8.300 nan 0.000 0.518 36 D N -0.084 120.466 120.400 0.250 0.000 2.144 36 D HA -0.219 4.421 4.640 -0.000 0.000 0.199 36 D C 1.549 177.931 176.300 0.136 0.000 0.984 36 D CA 1.113 55.218 54.000 0.175 0.000 0.834 36 D CB -0.140 40.732 40.800 0.120 0.000 0.955 36 D HN 0.282 nan 8.370 nan 0.000 0.465 37 Q N -0.406 119.482 119.800 0.148 0.000 2.436 37 Q HA 0.125 4.465 4.340 -0.000 0.000 0.209 37 Q C 0.054 176.119 176.000 0.109 0.000 0.965 37 Q CA 0.063 55.939 55.803 0.122 0.000 0.910 37 Q CB 0.014 28.835 28.738 0.138 0.000 0.980 37 Q HN 0.229 nan 8.270 nan 0.000 0.491 38 L N 0.410 121.703 121.223 0.118 0.000 2.295 38 L HA 0.268 4.608 4.340 -0.000 0.000 0.285 38 L C -0.865 175.957 176.870 -0.080 0.000 1.035 38 L CA -0.366 54.489 54.840 0.025 0.000 0.806 38 L CB 1.559 43.584 42.059 -0.057 0.000 1.214 38 L HN -0.105 nan 8.230 nan 0.000 0.426 39 D N 1.242 121.556 120.400 -0.144 0.000 2.563 39 D HA 0.127 4.767 4.640 -0.000 0.000 0.222 39 D C 0.894 177.005 176.300 -0.314 0.000 1.145 39 D CA -0.010 53.831 54.000 -0.263 0.000 1.001 39 D CB 0.267 40.969 40.800 -0.163 0.000 1.049 39 D HN 0.680 nan 8.370 nan 0.000 0.515 40 H N 1.145 120.116 119.070 -0.166 0.000 2.502 40 H HA 0.210 4.766 4.556 -0.000 0.000 0.283 40 H C 1.828 176.843 175.328 -0.521 0.000 1.015 40 H CA 0.430 56.300 56.048 -0.296 0.000 1.298 40 H CB -0.107 29.557 29.762 -0.164 0.000 1.411 40 H HN 0.302 nan 8.280 nan 0.000 0.556 41 G N -0.009 108.555 108.800 -0.394 0.000 2.153 41 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.252 41 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.252 41 G C -0.035 174.737 174.900 -0.214 0.000 0.994 41 G CA 0.273 45.195 45.100 -0.296 0.000 0.698 41 G HN 0.497 nan 8.290 nan 0.000 0.521 42 F N 1.464 121.633 119.950 0.365 0.000 2.626 42 F HA 0.347 4.874 4.527 -0.000 0.000 0.353 42 F C 1.957 177.813 175.800 0.093 0.000 1.230 42 F CA 0.383 58.455 58.000 0.120 0.000 1.298 42 F CB 0.790 39.723 39.000 -0.112 0.000 1.670 42 F HN 0.137 nan 8.300 nan 0.000 0.633 43 T N 0.439 115.097 114.554 0.174 0.000 2.977 43 T HA -0.114 4.236 4.350 -0.000 0.000 0.271 43 T C 2.100 176.835 174.700 0.057 0.000 1.105 43 T CA 1.498 63.651 62.100 0.088 0.000 1.116 43 T CB -0.211 68.669 68.868 0.021 0.000 0.878 43 T HN 0.633 nan 8.240 nan 0.000 0.509 44 G N 0.134 108.969 108.800 0.058 0.000 3.026 44 G HA2 0.482 4.442 3.960 -0.000 0.000 0.208 44 G HA3 0.482 4.442 3.960 -0.000 0.000 0.208 44 G C 0.336 175.190 174.900 -0.076 0.000 1.169 44 G CA 0.276 45.368 45.100 -0.013 0.000 0.788 44 G HN 0.727 nan 8.290 nan 0.000 0.533 45 A N -0.217 122.569 122.820 -0.056 0.000 2.325 45 A HA 0.681 5.001 4.320 -0.000 0.000 0.333 45 A C -0.408 177.090 177.584 -0.144 0.000 1.155 45 A CA -0.432 51.513 52.037 -0.153 0.000 0.814 45 A CB 1.778 20.666 19.000 -0.187 0.000 1.206 45 A HN 0.117 nan 8.150 nan 0.000 0.482 46 V N 3.399 123.151 119.914 -0.269 0.000 2.488 46 V HA 0.175 4.295 4.120 -0.000 0.000 0.277 46 V C 0.196 176.248 176.094 -0.069 0.000 1.046 46 V CA -0.194 61.985 62.300 -0.203 0.000 0.986 46 V CB 0.955 32.551 31.823 -0.377 0.000 0.989 46 V HN 0.762 nan 8.190 nan 0.000 0.475 47 K N 4.574 124.982 120.400 0.015 0.000 2.240 47 K HA 0.659 4.979 4.320 -0.000 0.000 0.271 47 K C -0.505 176.144 176.600 0.082 0.000 1.018 47 K CA -0.156 56.179 56.287 0.079 0.000 0.874 47 K CB 1.421 33.995 32.500 0.125 0.000 1.098 47 K HN 0.989 nan 8.250 nan 0.000 0.458 48 C N -0.240 119.120 119.300 0.100 0.000 3.259 48 C HA 0.378 4.838 4.460 -0.000 0.000 0.344 48 C C -0.473 174.570 174.990 0.088 0.000 1.401 48 C CA -1.424 57.647 59.018 0.088 0.000 1.219 48 C CB 0.096 27.888 27.740 0.087 0.000 1.521 48 C HN 0.845 nan 8.230 nan 0.000 0.455 49 N N 0.017 118.762 118.700 0.074 0.000 2.381 49 N HA 0.377 5.117 4.740 -0.000 0.000 0.254 49 N C 0.970 176.515 175.510 0.060 0.000 1.264 49 N CA -0.326 52.767 53.050 0.073 0.000 0.942 49 N CB 0.824 39.355 38.487 0.073 0.000 1.190 49 N HN 0.749 nan 8.380 nan 0.000 0.495 50 I N 0.125 120.736 120.570 0.068 0.000 2.394 50 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 50 I C 0.361 176.542 176.117 0.106 0.000 1.136 50 I CA 1.584 62.915 61.300 0.052 0.000 1.425 50 I CB -0.041 37.986 38.000 0.045 0.000 1.079 50 I HN 0.521 nan 8.210 nan 0.000 0.425 51 D N 0.183 120.671 120.400 0.146 0.000 2.363 51 D HA -0.102 4.538 4.640 -0.000 0.000 0.226 51 D C 1.549 177.934 176.300 0.141 0.000 1.020 51 D CA 0.508 54.628 54.000 0.200 0.000 0.892 51 D CB 0.057 40.958 40.800 0.168 0.000 0.900 51 D HN 0.464 nan 8.370 nan 0.000 0.531 52 E N 0.087 120.338 120.200 0.084 0.000 2.473 52 E HA 0.126 4.476 4.350 -0.000 0.000 0.204 52 E C 0.751 177.344 176.600 -0.012 0.000 0.994 52 E CA -0.219 56.211 56.400 0.050 0.000 0.945 52 E CB 0.690 30.423 29.700 0.054 0.000 0.990 52 E HN 0.444 nan 8.360 nan 0.000 0.493 53 I N -0.047 120.450 120.570 -0.122 0.000 2.472 53 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 53 I C -2.396 173.458 176.117 -0.439 0.000 1.016 53 I CA -2.302 58.773 61.300 -0.374 0.000 1.348 53 I CB 1.024 38.645 38.000 -0.631 0.000 1.417 53 I HN -0.259 nan 8.210 nan 0.000 0.521 54 P HA 0.205 nan 4.420 nan 0.000 0.225 54 P C 0.156 177.310 177.300 -0.243 0.000 1.830 54 P CA -0.166 62.787 63.100 -0.245 0.000 1.051 54 P CB -0.218 31.364 31.700 -0.196 0.000 1.929 55 F N 1.348 121.225 119.950 -0.121 0.000 2.225 55 F HA -0.270 4.257 4.527 -0.000 0.000 0.302 55 F C 2.519 178.285 175.800 -0.057 0.000 1.068 55 F CA 1.452 59.396 58.000 -0.094 0.000 1.327 55 F CB -0.776 38.202 39.000 -0.036 0.000 1.043 55 F HN 0.223 nan 8.300 nan 0.000 0.506 56 Q N 0.355 120.231 119.800 0.126 0.000 2.217 56 Q HA -0.278 4.062 4.340 -0.000 0.000 0.209 56 Q C 1.554 177.587 176.000 0.054 0.000 0.988 56 Q CA 1.742 57.593 55.803 0.080 0.000 0.878 56 Q CB -0.965 27.808 28.738 0.058 0.000 0.909 56 Q HN 0.510 nan 8.270 nan 0.000 0.424 57 Q N -0.597 119.203 119.800 0.002 0.000 2.282 57 Q HA 0.194 4.534 4.340 -0.000 0.000 0.206 57 Q C -0.406 175.583 176.000 -0.019 0.000 0.878 57 Q CA -0.463 55.339 55.803 -0.002 0.000 0.944 57 Q CB 0.701 29.420 28.738 -0.031 0.000 1.100 57 Q HN 0.166 nan 8.270 nan 0.000 0.509 58 I N 1.451 121.990 120.570 -0.053 0.000 2.529 58 I HA -0.053 4.117 4.170 -0.000 0.000 0.284 58 I C 0.734 176.837 176.117 -0.023 0.000 1.082 58 I CA 0.085 61.341 61.300 -0.073 0.000 1.406 58 I CB 1.035 38.966 38.000 -0.116 0.000 1.405 58 I HN 0.116 nan 8.210 nan 0.000 0.548 59 D N 2.795 123.175 120.400 -0.034 0.000 2.366 59 D HA 0.064 4.704 4.640 -0.000 0.000 0.205 59 D C 0.200 176.441 176.300 -0.099 0.000 1.022 59 D CA 0.565 54.488 54.000 -0.129 0.000 0.868 59 D CB 0.838 41.618 40.800 -0.034 0.000 0.953 59 D HN 0.381 nan 8.370 nan 0.000 0.514 60 S N -0.110 115.589 115.700 -0.002 0.000 2.543 60 S HA 0.452 4.922 4.470 -0.000 0.000 0.273 60 S C -1.312 173.344 174.600 0.093 0.000 1.152 60 S CA -0.598 57.651 58.200 0.081 0.000 0.910 60 S CB 1.367 64.663 63.200 0.161 0.000 1.105 60 S HN -0.039 nan 8.310 nan 0.000 0.465 61 I N 4.057 124.706 120.570 0.132 0.000 2.378 61 I HA 0.494 4.664 4.170 -0.000 0.000 0.291 61 I C -0.716 175.511 176.117 0.183 0.000 0.992 61 I CA -0.465 60.917 61.300 0.137 0.000 1.154 61 I CB 1.438 39.527 38.000 0.148 0.000 1.315 61 I HN 0.497 nan 8.210 nan 0.000 0.448 62 I N 7.084 127.743 120.570 0.147 0.000 2.328 62 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 62 I C -0.400 175.797 176.117 0.134 0.000 1.012 62 I CA -0.599 60.792 61.300 0.152 0.000 1.195 62 I CB 0.915 38.957 38.000 0.070 0.000 1.350 62 I HN 0.265 nan 8.210 nan 0.000 0.464 63 L N 8.126 129.430 121.223 0.136 0.000 2.448 63 L HA 0.578 4.918 4.340 -0.000 0.000 0.258 63 L C -2.070 174.852 176.870 0.087 0.000 1.104 63 L CA -2.165 52.739 54.840 0.107 0.000 0.800 63 L CB -0.099 42.011 42.059 0.085 0.000 1.241 63 L HN 0.244 nan 8.230 nan 0.000 0.472 64 P HA 0.174 nan 4.420 nan 0.000 0.276 64 P C 1.117 178.405 177.300 -0.021 0.000 1.261 64 P CA -0.520 62.604 63.100 0.040 0.000 0.800 64 P CB 0.676 32.392 31.700 0.028 0.000 1.066 65 V N 0.173 120.053 119.914 -0.057 0.000 2.282 65 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 65 V C 2.219 178.193 176.094 -0.198 0.000 1.057 65 V CA 2.781 64.958 62.300 -0.206 0.000 1.032 65 V CB -1.668 30.046 31.823 -0.182 0.000 0.645 65 V HN 0.591 nan 8.190 nan 0.000 0.447 66 S N -0.139 115.500 115.700 -0.102 0.000 2.359 66 S HA -0.018 4.452 4.470 -0.000 0.000 0.222 66 S C 1.268 175.832 174.600 -0.060 0.000 1.038 66 S CA 1.649 59.806 58.200 -0.073 0.000 1.051 66 S CB -0.546 62.627 63.200 -0.046 0.000 0.944 66 S HN 1.402 nan 8.310 nan 0.000 0.433 67 A N -0.480 122.320 122.820 -0.034 0.000 5.362 67 A HA -0.047 4.273 4.320 -0.000 0.000 0.227 67 A C 0.579 178.170 177.584 0.012 0.000 2.435 67 A CA 0.488 52.524 52.037 -0.002 0.000 0.706 67 A CB -1.750 17.247 19.000 -0.006 0.000 0.853 67 A HN 0.495 nan 8.150 nan 0.000 0.313 68 T N -0.578 113.996 114.554 0.033 0.000 2.898 68 T HA 0.648 4.998 4.350 -0.000 0.000 0.283 68 T C 1.017 175.703 174.700 -0.024 0.000 1.059 68 T CA 1.126 63.242 62.100 0.028 0.000 0.958 68 T CB 0.780 69.722 68.868 0.123 0.000 1.594 68 T HN 2.060 nan 8.240 nan 0.000 0.598 69 T N -1.766 112.731 114.554 -0.095 0.000 3.571 69 T HA 0.477 4.827 4.350 -0.000 0.000 0.292 69 T C 1.303 175.899 174.700 -0.172 0.000 0.994 69 T CA 0.456 62.490 62.100 -0.109 0.000 0.996 69 T CB -0.151 68.653 68.868 -0.107 0.000 1.185 69 T HN 1.014 nan 8.240 nan 0.000 0.482 70 G N 2.133 110.828 108.800 -0.175 0.000 2.693 70 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.240 70 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.240 70 G C 0.850 175.457 174.900 -0.488 0.000 1.102 70 G CA 1.051 46.055 45.100 -0.160 0.000 0.694 70 G HN 0.618 nan 8.290 nan 0.000 0.531 71 E N 0.357 120.281 120.200 -0.460 0.000 2.385 71 E HA 0.385 4.735 4.350 -0.000 0.000 0.194 71 E C 2.028 178.204 176.600 -0.708 0.000 1.013 71 E CA 1.571 57.699 56.400 -0.454 0.000 0.866 71 E CB -0.288 29.276 29.700 -0.226 0.000 0.832 71 E HN 1.584 nan 8.360 nan 0.000 0.500 72 G N -0.439 107.837 108.800 -0.874 0.000 2.179 72 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 72 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 72 G C 0.068 174.864 174.900 -0.173 0.000 0.990 72 G CA 0.157 44.903 45.100 -0.589 0.000 0.646 72 G HN 0.155 nan 8.290 nan 0.000 0.517 73 V N 2.083 121.898 119.914 -0.165 0.000 2.425 73 V HA 0.329 4.449 4.120 -0.000 0.000 0.276 73 V C 1.095 177.160 176.094 -0.048 0.000 1.017 73 V CA -0.081 62.172 62.300 -0.079 0.000 1.062 73 V CB 1.247 33.023 31.823 -0.078 0.000 0.997 73 V HN 0.297 nan 8.190 nan 0.000 0.476 74 V N 5.094 125.000 119.914 -0.014 0.000 2.488 74 V HA 0.161 4.281 4.120 -0.000 0.000 0.277 74 V C 0.826 176.902 176.094 -0.030 0.000 1.046 74 V CA -0.046 62.252 62.300 -0.003 0.000 0.986 74 V CB 1.569 33.410 31.823 0.031 0.000 0.989 74 V HN 0.933 nan 8.190 nan 0.000 0.475 75 S N 4.428 120.104 115.700 -0.040 0.000 2.515 75 S HA 0.206 4.676 4.470 -0.000 0.000 0.285 75 S C 0.303 174.842 174.600 -0.101 0.000 1.265 75 S CA 0.137 58.295 58.200 -0.069 0.000 1.079 75 S CB -0.073 63.088 63.200 -0.064 0.000 0.877 75 S HN 1.127 nan 8.310 nan 0.000 0.493 76 T N 2.666 117.135 114.554 -0.143 0.000 3.008 76 T HA 0.359 4.709 4.350 -0.000 0.000 0.328 76 T C 0.775 175.301 174.700 -0.290 0.000 1.020 76 T CA -0.842 61.119 62.100 -0.231 0.000 1.043 76 T CB 0.690 69.427 68.868 -0.217 0.000 1.010 76 T HN 0.356 nan 8.240 nan 0.000 0.466 77 V N 2.187 121.832 119.914 -0.447 0.000 2.867 77 V HA 0.031 4.151 4.120 -0.000 0.000 0.260 77 V C 1.105 176.821 176.094 -0.630 0.000 1.099 77 V CA 1.355 63.300 62.300 -0.591 0.000 1.122 77 V CB -1.209 30.123 31.823 -0.818 0.000 0.708 77 V HN 0.909 nan 8.190 nan 0.000 0.490 78 F N -0.587 119.259 119.950 -0.174 0.000 2.668 78 F HA 0.465 4.992 4.527 0.000 0.000 0.301 78 F C 0.818 176.562 175.800 -0.094 0.000 1.106 78 F CA 0.019 57.953 58.000 -0.109 0.000 1.289 78 F CB 0.589 39.545 39.000 -0.072 0.000 1.006 78 F HN 0.017 nan 8.300 nan 0.000 0.535 79 S N -0.249 115.452 115.700 0.002 0.000 2.547 79 S HA 0.362 4.832 4.470 -0.000 0.000 0.281 79 S C 0.380 174.973 174.600 -0.012 0.000 1.118 79 S CA -0.595 57.610 58.200 0.008 0.000 0.947 79 S CB 1.030 64.217 63.200 -0.022 0.000 1.053 79 S HN 0.054 nan 8.310 nan 0.000 0.482 80 N N 1.818 120.523 118.700 0.009 0.000 2.336 80 N HA 0.089 4.829 4.740 -0.000 0.000 0.177 80 N C -0.175 175.335 175.510 0.001 0.000 1.018 80 N CA 0.407 53.457 53.050 -0.000 0.000 0.878 80 N CB -0.144 38.347 38.487 0.008 0.000 0.997 80 N HN 0.678 nan 8.380 nan 0.000 0.433 81 E N 1.851 122.058 120.200 0.012 0.000 2.829 81 E HA -0.166 4.184 4.350 -0.000 0.000 0.264 81 E C 0.148 176.750 176.600 0.004 0.000 0.922 81 E CA 0.615 57.025 56.400 0.016 0.000 0.960 81 E CB 0.393 30.111 29.700 0.030 0.000 0.918 81 E HN 0.348 nan 8.360 nan 0.000 0.497 82 E N 1.922 122.126 120.200 0.005 0.000 2.331 82 E HA 0.251 4.601 4.350 -0.000 0.000 0.272 82 E C -1.142 175.467 176.600 0.014 0.000 1.036 82 E CA -0.570 55.829 56.400 -0.001 0.000 0.864 82 E CB 0.957 30.654 29.700 -0.004 0.000 1.035 82 E HN 0.095 nan 8.360 nan 0.000 0.408 83 V N 5.371 125.292 119.914 0.012 0.000 2.483 83 V HA 0.351 4.471 4.120 -0.000 0.000 0.297 83 V C -0.762 175.357 176.094 0.042 0.000 1.027 83 V CA -0.838 61.484 62.300 0.036 0.000 0.855 83 V CB 1.532 33.375 31.823 0.033 0.000 0.995 83 V HN 0.544 nan 8.190 nan 0.000 0.424 84 V N 7.042 127.001 119.914 0.075 0.000 2.487 84 V HA 0.639 4.759 4.120 -0.000 0.000 0.298 84 V C -0.914 175.289 176.094 0.182 0.000 1.028 84 V CA -0.748 61.602 62.300 0.083 0.000 0.860 84 V CB 1.820 33.667 31.823 0.040 0.000 0.991 84 V HN 0.777 nan 8.190 nan 0.000 0.427 85 L N 7.941 129.284 121.223 0.200 0.000 2.261 85 L HA 0.543 4.883 4.340 -0.000 0.000 0.289 85 L C 0.042 177.091 176.870 0.298 0.000 1.059 85 L CA 0.312 55.338 54.840 0.310 0.000 0.816 85 L CB 0.503 42.703 42.059 0.234 0.000 1.191 85 L HN 0.660 nan 8.230 nan 0.000 0.431 86 K N 3.071 123.578 120.400 0.179 0.000 2.106 86 K HA 0.220 4.540 4.320 -0.000 0.000 0.246 86 K C 0.458 176.961 176.600 -0.162 0.000 0.987 86 K CA -0.595 55.643 56.287 -0.080 0.000 0.904 86 K CB 1.417 33.703 32.500 -0.357 0.000 1.071 86 K HN 0.596 nan 8.250 nan 0.000 0.453 87 Q N 1.589 121.298 119.800 -0.153 0.000 2.096 87 Q HA -0.296 4.043 4.340 -0.000 0.000 0.208 87 Q C 1.398 177.269 176.000 -0.215 0.000 0.993 87 Q CA 2.512 58.205 55.803 -0.183 0.000 0.862 87 Q CB -0.328 28.318 28.738 -0.153 0.000 0.915 87 Q HN 0.714 nan 8.270 nan 0.000 0.416 88 D N -1.136 119.099 120.400 -0.275 0.000 2.116 88 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 88 D C 1.435 177.570 176.300 -0.275 0.000 0.998 88 D CA 1.978 55.824 54.000 -0.257 0.000 0.836 88 D CB -0.334 40.313 40.800 -0.255 0.000 0.951 88 D HN 0.638 nan 8.370 nan 0.000 0.449 89 H N -0.228 118.624 119.070 -0.363 0.000 2.260 89 H HA -0.184 4.372 4.556 -0.000 0.000 0.288 89 H C 2.315 177.274 175.328 -0.614 0.000 1.094 89 H CA 1.517 57.094 56.048 -0.786 0.000 1.197 89 H CB -0.346 28.818 29.762 -0.998 0.000 1.346 89 H HN 0.166 nan 8.280 nan 0.000 0.486 90 L N 0.399 121.476 121.223 -0.244 0.000 2.191 90 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 90 L C 1.613 178.425 176.870 -0.097 0.000 1.103 90 L CA 0.965 55.720 54.840 -0.143 0.000 0.769 90 L CB -0.316 41.679 42.059 -0.107 0.000 0.908 90 L HN 0.340 nan 8.230 nan 0.000 0.438 91 D N 0.315 120.649 120.400 -0.109 0.000 2.178 91 D HA -0.107 4.533 4.640 -0.000 0.000 0.202 91 D C 1.165 177.444 176.300 -0.035 0.000 0.974 91 D CA 0.914 54.872 54.000 -0.069 0.000 0.841 91 D CB -0.030 40.725 40.800 -0.076 0.000 0.953 91 D HN 0.320 nan 8.370 nan 0.000 0.478 92 R N 0.310 120.790 120.500 -0.033 0.000 4.394 92 R HA 0.316 4.656 4.340 -0.000 0.000 0.257 92 R C -0.320 176.024 176.300 0.073 0.000 1.727 92 R CA 0.049 56.164 56.100 0.025 0.000 1.497 92 R CB -0.097 30.233 30.300 0.050 0.000 1.406 92 R HN -0.137 nan 8.270 nan 0.000 0.745 93 T N 1.531 116.119 114.554 0.056 0.000 2.952 93 T HA 0.331 4.681 4.350 -0.000 0.000 0.305 93 T C -2.610 172.139 174.700 0.082 0.000 1.064 93 T CA -1.743 60.406 62.100 0.083 0.000 1.008 93 T CB 2.296 71.203 68.868 0.065 0.000 1.078 93 T HN -0.005 nan 8.240 nan 0.000 0.459 94 P HA 0.138 nan 4.420 nan 0.000 0.267 94 P C 0.470 177.889 177.300 0.198 0.000 1.201 94 P CA -0.035 63.188 63.100 0.205 0.000 0.775 94 P CB 0.411 32.379 31.700 0.447 0.000 0.854 95 A N 2.810 125.735 122.820 0.176 0.000 1.908 95 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 95 A C 1.822 179.498 177.584 0.153 0.000 1.181 95 A CA 1.964 54.071 52.037 0.117 0.000 0.627 95 A CB -1.541 17.502 19.000 0.071 0.000 0.818 95 A HN 0.795 nan 8.150 nan 0.000 0.445 96 H N -1.203 117.870 119.070 0.005 0.000 2.547 96 H HA 0.041 4.597 4.556 -0.000 0.000 0.272 96 H C 0.977 176.312 175.328 0.011 0.000 0.989 96 H CA 0.387 56.439 56.048 0.008 0.000 1.214 96 H CB -1.843 27.928 29.762 0.015 0.000 1.389 96 H HN 0.403 nan 8.280 nan 0.000 0.577 97 C N 2.399 121.505 119.300 -0.322 0.000 2.648 97 C HA 0.402 4.862 4.460 -0.000 0.000 0.419 97 C C 0.387 175.277 174.990 -0.167 0.000 1.352 97 C CA -0.436 58.383 59.018 -0.332 0.000 1.816 97 C CB -0.743 26.896 27.740 -0.169 0.000 2.598 97 C HN 0.293 nan 8.230 nan 0.000 0.598 98 V N 7.825 127.647 119.914 -0.154 0.000 2.555 98 V HA 0.459 4.579 4.120 -0.000 0.000 0.302 98 V C 0.055 176.019 176.094 -0.218 0.000 1.038 98 V CA -0.334 61.836 62.300 -0.217 0.000 0.887 98 V CB 1.720 33.366 31.823 -0.295 0.000 0.991 98 V HN 0.744 nan 8.190 nan 0.000 0.434 99 I N 4.649 125.053 120.570 -0.276 0.000 2.321 99 I HA 0.426 4.596 4.170 -0.000 0.000 0.291 99 I C -0.725 175.200 176.117 -0.320 0.000 0.998 99 I CA 0.072 61.270 61.300 -0.171 0.000 1.227 99 I CB 0.793 38.741 38.000 -0.087 0.000 1.368 99 I HN 0.372 nan 8.210 nan 0.000 0.466 100 F N 4.439 124.396 119.950 0.012 0.000 2.436 100 F HA 0.605 5.132 4.527 -0.000 0.000 0.340 100 F C 0.578 176.384 175.800 0.010 0.000 1.113 100 F CA -0.105 57.904 58.000 0.015 0.000 1.022 100 F CB 1.830 40.841 39.000 0.019 0.000 1.128 100 F HN 0.418 nan 8.300 nan 0.000 0.466 101 S N 1.010 116.812 115.700 0.169 0.000 2.685 101 S HA 0.657 5.127 4.470 -0.000 0.000 0.282 101 S C 0.591 175.194 174.600 0.005 0.000 1.159 101 S CA -0.112 58.127 58.200 0.065 0.000 0.833 101 S CB 1.298 64.506 63.200 0.013 0.000 1.151 101 S HN 0.751 nan 8.310 nan 0.000 0.485 102 G N 0.985 109.683 108.800 -0.170 0.000 2.607 102 G HA2 0.216 4.176 3.960 -0.000 0.000 0.215 102 G HA3 0.216 4.176 3.960 -0.000 0.000 0.215 102 G C 0.192 174.839 174.900 -0.423 0.000 1.275 102 G CA 0.985 45.760 45.100 -0.542 0.000 0.842 102 G HN 0.705 nan 8.290 nan 0.000 0.555 103 I N -0.937 119.433 120.570 -0.333 0.000 2.863 103 I HA 0.548 4.718 4.170 -0.000 0.000 0.311 103 I C 0.606 176.690 176.117 -0.056 0.000 1.026 103 I CA -1.142 60.074 61.300 -0.141 0.000 1.077 103 I CB 1.683 39.623 38.000 -0.099 0.000 1.262 103 I HN 0.096 nan 8.210 nan 0.000 0.461 104 S N 2.232 117.926 115.700 -0.011 0.000 2.553 104 S HA 0.128 4.598 4.470 -0.000 0.000 0.293 104 S C -0.216 174.387 174.600 0.004 0.000 1.296 104 S CA 0.395 58.597 58.200 0.003 0.000 1.046 104 S CB -0.427 62.783 63.200 0.017 0.000 0.810 104 S HN 1.015 nan 8.310 nan 0.000 0.505 105 N N 1.736 120.446 118.700 0.016 0.000 2.827 105 N HA 0.445 5.185 4.740 -0.000 0.000 0.248 105 N C 0.106 175.647 175.510 0.052 0.000 1.074 105 N CA 0.010 53.081 53.050 0.035 0.000 1.042 105 N CB 0.487 38.997 38.487 0.039 0.000 1.684 105 N HN 0.513 nan 8.380 nan 0.000 0.542 106 A N 2.633 125.486 122.820 0.057 0.000 1.873 106 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 106 A C 1.773 179.399 177.584 0.070 0.000 1.193 106 A CA 1.943 54.011 52.037 0.052 0.000 0.629 106 A CB -1.327 17.703 19.000 0.050 0.000 0.826 106 A HN 0.839 nan 8.150 nan 0.000 0.447 107 Y N -0.100 120.190 120.300 -0.015 0.000 2.224 107 Y HA -0.125 4.425 4.550 -0.000 0.000 0.289 107 Y C 1.984 177.872 175.900 -0.019 0.000 1.146 107 Y CA 1.760 59.850 58.100 -0.017 0.000 1.182 107 Y CB -0.214 38.236 38.460 -0.016 0.000 0.983 107 Y HN 0.238 nan 8.280 nan 0.000 0.524 108 L N -0.014 121.258 121.223 0.083 0.000 2.093 108 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 108 L C 2.231 179.043 176.870 -0.096 0.000 1.085 108 L CA 1.714 56.541 54.840 -0.022 0.000 0.755 108 L CB -0.314 41.785 42.059 0.067 0.000 0.904 108 L HN 0.330 nan 8.230 nan 0.000 0.435 109 E N -0.353 119.813 120.200 -0.057 0.000 2.106 109 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 109 E C 1.765 178.308 176.600 -0.094 0.000 0.984 109 E CA 1.182 57.545 56.400 -0.061 0.000 0.806 109 E CB 0.148 29.830 29.700 -0.030 0.000 0.750 109 E HN 0.491 nan 8.360 nan 0.000 0.458 110 N N 0.874 119.498 118.700 -0.126 0.000 2.028 110 N HA -0.177 4.563 4.740 -0.000 0.000 0.194 110 N C 2.075 177.472 175.510 -0.189 0.000 1.050 110 N CA 1.541 54.503 53.050 -0.147 0.000 0.848 110 N CB -0.531 37.858 38.487 -0.163 0.000 1.038 110 N HN 0.309 nan 8.380 nan 0.000 0.423 111 I N -1.732 118.655 120.570 -0.305 0.000 2.423 111 I HA -0.106 4.064 4.170 -0.000 0.000 0.254 111 I C 1.989 177.996 176.117 -0.183 0.000 1.151 111 I CA 1.406 62.533 61.300 -0.288 0.000 1.421 111 I CB -0.390 37.351 38.000 -0.432 0.000 1.079 111 I HN -0.005 nan 8.210 nan 0.000 0.431 112 A N 1.630 124.357 122.820 -0.156 0.000 1.855 112 A HA 0.029 4.349 4.320 -0.000 0.000 0.215 112 A C 2.632 180.161 177.584 -0.091 0.000 1.191 112 A CA 1.927 53.899 52.037 -0.109 0.000 0.613 112 A CB -1.134 17.810 19.000 -0.094 0.000 0.829 112 A HN 0.583 nan 8.150 nan 0.000 0.442 113 A N -0.694 122.073 122.820 -0.088 0.000 1.865 113 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 113 A C 2.234 179.778 177.584 -0.066 0.000 1.191 113 A CA 2.072 54.068 52.037 -0.069 0.000 0.623 113 A CB -0.772 18.191 19.000 -0.062 0.000 0.826 113 A HN 0.671 nan 8.150 nan 0.000 0.444 114 Q N -0.562 119.191 119.800 -0.079 0.000 2.045 114 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 114 Q C 2.022 177.982 176.000 -0.066 0.000 0.991 114 Q CA 2.067 57.826 55.803 -0.073 0.000 0.851 114 Q CB -0.397 28.290 28.738 -0.086 0.000 0.911 114 Q HN 0.595 nan 8.270 nan 0.000 0.418 115 A N 0.212 122.986 122.820 -0.077 0.000 2.209 115 A HA -0.053 4.267 4.320 -0.000 0.000 0.212 115 A C 0.304 177.859 177.584 -0.048 0.000 1.158 115 A CA 0.812 52.810 52.037 -0.066 0.000 0.742 115 A CB -0.234 18.719 19.000 -0.078 0.000 0.790 115 A HN 0.499 nan 8.150 nan 0.000 0.472 116 K N -0.679 119.692 120.400 -0.048 0.000 3.244 116 K HA -0.147 4.173 4.320 -0.000 0.000 0.270 116 K C -0.933 175.646 176.600 -0.035 0.000 1.016 116 K CA 0.552 56.817 56.287 -0.037 0.000 0.754 116 K CB -0.822 31.663 32.500 -0.025 0.000 1.326 116 K HN 0.424 nan 8.250 nan 0.000 0.465 117 R N 1.280 121.750 120.500 -0.049 0.000 2.599 117 R HA 0.294 4.634 4.340 -0.000 0.000 0.295 117 R C -0.012 176.243 176.300 -0.076 0.000 0.963 117 R CA -0.981 55.086 56.100 -0.056 0.000 0.883 117 R CB 1.260 31.524 30.300 -0.060 0.000 1.171 117 R HN 0.131 nan 8.270 nan 0.000 0.450 118 K N 1.669 122.016 120.400 -0.089 0.000 2.448 118 K HA 0.037 4.357 4.320 -0.000 0.000 0.278 118 K C -0.531 175.972 176.600 -0.162 0.000 1.009 118 K CA -0.094 56.124 56.287 -0.116 0.000 0.995 118 K CB 0.399 32.823 32.500 -0.128 0.000 0.917 118 K HN 0.289 nan 8.250 nan 0.000 0.481 119 L N 5.823 126.960 121.223 -0.144 0.000 2.298 119 L HA 0.307 4.647 4.340 -0.000 0.000 0.284 119 L C -1.338 175.430 176.870 -0.170 0.000 1.013 119 L CA -0.499 54.245 54.840 -0.161 0.000 0.824 119 L CB 1.654 43.654 42.059 -0.099 0.000 1.221 119 L HN 0.326 nan 8.230 nan 0.000 0.418 120 V N 5.550 125.298 119.914 -0.278 0.000 2.370 120 V HA 0.372 4.492 4.120 -0.000 0.000 0.279 120 V C 0.001 176.078 176.094 -0.030 0.000 1.029 120 V CA -0.664 61.525 62.300 -0.186 0.000 0.870 120 V CB 1.206 32.833 31.823 -0.327 0.000 0.984 120 V HN 0.635 nan 8.190 nan 0.000 0.451 121 K N 5.395 125.814 120.400 0.032 0.000 2.268 121 K HA 0.421 4.741 4.320 -0.000 0.000 0.276 121 K C 0.682 177.377 176.600 0.158 0.000 1.080 121 K CA -0.329 56.002 56.287 0.073 0.000 0.910 121 K CB 1.300 33.830 32.500 0.049 0.000 1.163 121 K HN 0.550 nan 8.250 nan 0.000 0.465 122 L N 1.985 123.343 121.223 0.226 0.000 2.201 122 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 122 L C 1.308 178.422 176.870 0.407 0.000 1.105 122 L CA 0.972 56.005 54.840 0.321 0.000 0.775 122 L CB -0.149 42.120 42.059 0.351 0.000 0.913 122 L HN 0.613 nan 8.230 nan 0.000 0.440 123 F N 0.173 120.170 119.950 0.079 0.000 2.661 123 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 123 F C 2.328 178.159 175.800 0.052 0.000 1.137 123 F CA 0.531 58.569 58.000 0.064 0.000 1.454 123 F CB -0.454 38.580 39.000 0.057 0.000 1.103 123 F HN 0.088 nan 8.300 nan 0.000 0.577 124 E N -0.247 120.088 120.200 0.225 0.000 2.274 124 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 124 E C 0.678 177.334 176.600 0.093 0.000 0.996 124 E CA 0.184 56.662 56.400 0.129 0.000 0.840 124 E CB 0.195 29.955 29.700 0.100 0.000 0.772 124 E HN 0.222 nan 8.360 nan 0.000 0.491 125 R N 1.015 121.579 120.500 0.107 0.000 2.539 125 R HA 0.042 4.382 4.340 -0.000 0.000 0.275 125 R C 0.412 176.735 176.300 0.037 0.000 1.077 125 R CA -0.460 55.686 56.100 0.077 0.000 1.097 125 R CB 0.544 30.906 30.300 0.103 0.000 1.018 125 R HN 0.032 nan 8.270 nan 0.000 0.483 126 D N 2.115 122.525 120.400 0.017 0.000 2.092 126 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 126 D C 1.399 177.666 176.300 -0.054 0.000 0.994 126 D CA 1.958 55.947 54.000 -0.018 0.000 0.828 126 D CB -0.238 40.550 40.800 -0.020 0.000 0.963 126 D HN 0.644 nan 8.370 nan 0.000 0.450 127 D N 0.852 121.225 120.400 -0.044 0.000 2.104 127 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 127 D C 2.102 178.382 176.300 -0.033 0.000 0.994 127 D CA 0.670 54.604 54.000 -0.109 0.000 0.830 127 D CB -0.683 40.124 40.800 0.012 0.000 0.959 127 D HN 0.195 nan 8.370 nan 0.000 0.452 128 I N 1.377 121.993 120.570 0.078 0.000 2.179 128 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 128 I C 2.651 178.737 176.117 -0.052 0.000 1.088 128 I CA 1.137 62.486 61.300 0.080 0.000 1.357 128 I CB -1.294 36.752 38.000 0.077 0.000 1.051 128 I HN 0.103 nan 8.210 nan 0.000 0.409 129 A N 1.387 124.158 122.820 -0.083 0.000 1.859 129 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 129 A C 2.347 179.871 177.584 -0.100 0.000 1.198 129 A CA 1.850 53.820 52.037 -0.113 0.000 0.629 129 A CB -0.950 18.006 19.000 -0.073 0.000 0.830 129 A HN 0.384 nan 8.150 nan 0.000 0.446 130 I N -2.019 118.476 120.570 -0.126 0.000 2.226 130 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 130 I C 2.467 178.504 176.117 -0.133 0.000 1.100 130 I CA 1.604 62.807 61.300 -0.161 0.000 1.374 130 I CB -0.527 37.329 38.000 -0.239 0.000 1.057 130 I HN 0.454 nan 8.210 nan 0.000 0.413 131 Y N 0.740 121.011 120.300 -0.048 0.000 2.089 131 Y HA -0.268 4.282 4.550 -0.000 0.000 0.282 131 Y C 2.637 178.501 175.900 -0.061 0.000 1.139 131 Y CA 1.246 59.319 58.100 -0.044 0.000 1.123 131 Y CB -0.520 37.917 38.460 -0.038 0.000 0.980 131 Y HN 0.160 nan 8.280 nan 0.000 0.493 132 N N 0.018 118.756 118.700 0.063 0.000 2.137 132 N HA -0.211 4.529 4.740 -0.000 0.000 0.190 132 N C 2.019 177.515 175.510 -0.024 0.000 1.017 132 N CA 1.569 54.595 53.050 -0.039 0.000 0.859 132 N CB -0.687 37.671 38.487 -0.215 0.000 1.002 132 N HN 0.388 nan 8.380 nan 0.000 0.428 133 S N 0.365 116.049 115.700 -0.026 0.000 2.420 133 S HA -0.145 4.325 4.470 -0.000 0.000 0.237 133 S C 1.978 176.589 174.600 0.018 0.000 1.023 133 S CA 0.835 59.028 58.200 -0.012 0.000 0.991 133 S CB -0.494 62.692 63.200 -0.023 0.000 0.792 133 S HN 0.328 nan 8.310 nan 0.000 0.488 134 I N 2.282 122.872 120.570 0.034 0.000 2.113 134 I HA -0.051 4.119 4.170 -0.000 0.000 0.238 134 I C -0.597 175.543 176.117 0.038 0.000 1.070 134 I CA 1.014 62.340 61.300 0.043 0.000 1.332 134 I CB -1.421 36.614 38.000 0.060 0.000 1.044 134 I HN 0.260 nan 8.210 nan 0.000 0.402 135 P HA -0.216 nan 4.420 nan 0.000 0.216 135 P C 1.823 179.147 177.300 0.040 0.000 1.150 135 P CA 2.048 65.168 63.100 0.035 0.000 0.843 135 P CB -0.279 31.440 31.700 0.032 0.000 0.787 136 T N -1.442 113.133 114.554 0.035 0.000 2.777 136 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 136 T C 1.753 176.498 174.700 0.075 0.000 1.040 136 T CA 2.000 64.128 62.100 0.046 0.000 1.141 136 T CB -1.358 67.528 68.868 0.030 0.000 0.868 136 T HN -0.077 nan 8.240 nan 0.000 0.444 137 V N 0.939 120.902 119.914 0.082 0.000 2.324 137 V HA -0.177 3.943 4.120 -0.000 0.000 0.250 137 V C 2.580 178.737 176.094 0.105 0.000 1.060 137 V CA 2.257 64.635 62.300 0.131 0.000 1.042 137 V CB -1.180 30.710 31.823 0.113 0.000 0.650 137 V HN 0.541 nan 8.190 nan 0.000 0.450 138 E N 1.130 121.365 120.200 0.058 0.000 2.106 138 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 138 E C 2.402 179.031 176.600 0.048 0.000 0.984 138 E CA 1.162 57.581 56.400 0.032 0.000 0.806 138 E CB -0.541 29.172 29.700 0.020 0.000 0.750 138 E HN 0.695 nan 8.360 nan 0.000 0.458 139 G N 0.813 109.651 108.800 0.064 0.000 2.446 139 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 139 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 139 G C 1.644 176.610 174.900 0.110 0.000 1.168 139 G CA 1.430 46.575 45.100 0.076 0.000 0.771 139 G HN 0.196 nan 8.290 nan 0.000 0.551 140 T N 1.290 115.934 114.554 0.149 0.000 2.746 140 T HA 0.025 4.375 4.350 -0.000 0.000 0.267 140 T C 1.560 176.444 174.700 0.307 0.000 1.039 140 T CA 0.431 62.666 62.100 0.225 0.000 1.142 140 T CB -0.115 68.917 68.868 0.273 0.000 0.866 140 T HN 0.186 nan 8.240 nan 0.000 0.444 144 A N 0.782 123.721 122.820 0.199 0.000 1.902 144 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 144 A C 1.941 179.560 177.584 0.058 0.000 1.181 144 A CA 1.915 54.060 52.037 0.180 0.000 0.623 144 A CB -0.522 18.671 19.000 0.321 0.000 0.818 144 A HN 0.376 nan 8.150 nan 0.000 0.443 145 I N 0.306 120.891 120.570 0.026 0.000 2.142 145 I HA -0.325 3.845 4.170 -0.000 0.000 0.240 145 I C 2.784 178.840 176.117 -0.102 0.000 1.078 145 I CA 1.782 63.054 61.300 -0.048 0.000 1.343 145 I CB -0.534 37.441 38.000 -0.041 0.000 1.046 145 I HN 0.577 nan 8.210 nan 0.000 0.405 146 Q N -0.112 119.606 119.800 -0.136 0.000 2.436 146 Q HA -0.132 4.208 4.340 -0.000 0.000 0.209 146 Q C 0.871 176.609 176.000 -0.438 0.000 0.965 146 Q CA 1.105 56.731 55.803 -0.295 0.000 0.910 146 Q CB -0.203 28.312 28.738 -0.371 0.000 0.980 146 Q HN 0.636 nan 8.270 nan 0.000 0.491 147 H N 1.001 120.047 119.070 -0.040 0.000 2.528 147 H HA 0.240 4.796 4.556 -0.000 0.000 0.282 147 H C 0.182 175.461 175.328 -0.082 0.000 1.097 147 H CA 0.752 56.779 56.048 -0.036 0.000 1.121 147 H CB 0.768 30.529 29.762 -0.001 0.000 1.590 147 H HN 0.336 nan 8.280 nan 0.000 0.553 148 T N -1.717 112.765 114.554 -0.120 0.000 2.865 148 T HA 0.193 4.543 4.350 -0.000 0.000 0.294 148 T C 0.395 174.924 174.700 -0.286 0.000 1.119 148 T CA -0.849 61.057 62.100 -0.323 0.000 1.007 148 T CB 2.639 70.982 68.868 -0.875 0.000 1.225 148 T HN 0.046 nan 8.240 nan 0.000 0.515 149 D N -0.972 119.278 120.400 -0.251 0.000 2.431 149 D HA 0.153 4.793 4.640 -0.000 0.000 0.213 149 D C 0.166 176.458 176.300 -0.013 0.000 1.130 149 D CA -0.227 53.725 54.000 -0.079 0.000 0.834 149 D CB -0.354 40.463 40.800 0.028 0.000 0.985 149 D HN 0.719 nan 8.370 nan 0.000 0.504 150 Y N -2.110 118.214 120.300 0.041 0.000 2.662 150 Y HA 0.721 5.271 4.550 -0.000 0.000 0.335 150 Y C 0.059 175.992 175.900 0.054 0.000 1.066 150 Y CA -1.588 56.539 58.100 0.044 0.000 1.116 150 Y CB 0.607 39.096 38.460 0.049 0.000 1.308 150 Y HN -0.271 nan 8.280 nan 0.000 0.502 151 T N 1.204 115.954 114.554 0.327 0.000 2.909 151 T HA 0.361 4.711 4.350 -0.000 0.000 0.286 151 T C 1.168 176.064 174.700 0.327 0.000 1.002 151 T CA -0.443 61.786 62.100 0.214 0.000 1.074 151 T CB 0.368 69.329 68.868 0.156 0.000 0.984 151 T HN 0.728 nan 8.240 nan 0.000 0.495 152 I N 1.796 122.501 120.570 0.224 0.000 2.133 152 I HA -0.082 4.088 4.170 -0.000 0.000 0.238 152 I C 1.530 177.797 176.117 0.249 0.000 1.074 152 I CA 0.643 62.098 61.300 0.259 0.000 1.342 152 I CB -0.348 37.738 38.000 0.143 0.000 1.053 152 I HN 0.670 nan 8.210 nan 0.000 0.404 153 H N 1.751 120.881 119.070 0.100 0.000 3.193 153 H HA -0.121 4.435 4.556 -0.000 0.000 0.306 153 H C 1.225 176.605 175.328 0.087 0.000 0.960 153 H CA 1.293 57.387 56.048 0.076 0.000 1.375 153 H CB 0.437 30.227 29.762 0.047 0.000 1.321 153 H HN 0.532 nan 8.280 nan 0.000 0.578 154 G N 3.508 112.305 108.800 -0.004 0.000 2.284 154 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.261 154 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.261 154 G C 0.603 175.530 174.900 0.045 0.000 0.997 154 G CA 0.993 46.132 45.100 0.064 0.000 0.621 154 G HN 1.009 nan 8.290 nan 0.000 0.534 155 S N 0.165 115.918 115.700 0.088 0.000 2.634 155 S HA 0.637 5.107 4.470 -0.000 0.000 0.261 155 S C -0.026 174.596 174.600 0.035 0.000 1.271 155 S CA -0.224 58.005 58.200 0.048 0.000 0.985 155 S CB 1.374 64.674 63.200 0.165 0.000 0.968 155 S HN 0.382 nan 8.310 nan 0.000 0.568 156 Q N 0.730 120.531 119.800 0.002 0.000 2.340 156 Q HA 0.533 4.873 4.340 -0.000 0.000 0.259 156 Q C -1.214 174.807 176.000 0.035 0.000 0.964 156 Q CA -0.496 55.314 55.803 0.011 0.000 0.900 156 Q CB 1.573 30.299 28.738 -0.019 0.000 1.228 156 Q HN 0.536 nan 8.270 nan 0.000 0.449 157 V N 1.494 121.436 119.914 0.047 0.000 2.487 157 V HA 0.693 4.813 4.120 -0.000 0.000 0.298 157 V C -0.484 175.620 176.094 0.017 0.000 1.028 157 V CA -0.874 61.439 62.300 0.022 0.000 0.860 157 V CB 1.813 33.648 31.823 0.020 0.000 0.991 157 V HN 0.802 nan 8.190 nan 0.000 0.427 158 A N 4.873 127.698 122.820 0.009 0.000 2.288 158 A HA 0.829 5.149 4.320 -0.000 0.000 0.320 158 A C -0.739 176.845 177.584 0.001 0.000 1.217 158 A CA -0.485 51.591 52.037 0.065 0.000 0.840 158 A CB 1.287 20.354 19.000 0.111 0.000 1.179 158 A HN 0.646 nan 8.150 nan 0.000 0.504 159 V N 3.834 123.745 119.914 -0.004 0.000 2.417 159 V HA 0.301 4.421 4.120 -0.000 0.000 0.291 159 V C -0.780 175.271 176.094 -0.071 0.000 1.024 159 V CA -0.582 61.677 62.300 -0.068 0.000 0.861 159 V CB 1.420 33.188 31.823 -0.092 0.000 0.985 159 V HN 0.726 nan 8.190 nan 0.000 0.436 160 L N 4.763 125.942 121.223 -0.074 0.000 2.255 160 L HA 0.782 5.122 4.340 -0.000 0.000 0.289 160 L C 0.658 177.447 176.870 -0.134 0.000 1.046 160 L CA 0.343 55.123 54.840 -0.099 0.000 0.816 160 L CB 0.286 42.317 42.059 -0.046 0.000 1.197 160 L HN 0.974 nan 8.230 nan 0.000 0.427 161 G N 3.650 112.330 108.800 -0.199 0.000 3.307 161 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.686 161 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.686 161 G C -0.572 174.180 174.900 -0.247 0.000 0.983 161 G CA -0.691 44.282 45.100 -0.213 0.000 0.804 161 G HN 0.574 nan 8.290 nan 0.000 0.531 162 L N 3.584 124.573 121.223 -0.390 0.000 3.029 162 L HA 0.587 4.927 4.340 -0.000 0.000 0.231 162 L C 1.408 177.971 176.870 -0.512 0.000 1.327 162 L CA 0.733 55.307 54.840 -0.443 0.000 1.166 162 L CB -0.293 41.446 42.059 -0.533 0.000 1.532 162 L HN 0.929 nan 8.230 nan 0.000 0.473 163 G N -0.333 108.296 108.800 -0.285 0.000 2.546 163 G HA2 0.113 4.073 3.960 -0.000 0.000 0.239 163 G HA3 0.113 4.073 3.960 -0.000 0.000 0.239 163 G C 0.838 175.672 174.900 -0.109 0.000 1.476 163 G CA -0.321 44.685 45.100 -0.157 0.000 1.064 163 G HN 0.416 nan 8.290 nan 0.000 0.561 164 R N -0.927 119.531 120.500 -0.069 0.000 2.066 164 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 164 R C 2.946 179.208 176.300 -0.064 0.000 1.131 164 R CA 2.011 58.073 56.100 -0.064 0.000 0.955 164 R CB -0.766 29.500 30.300 -0.056 0.000 0.851 164 R HN 0.607 nan 8.270 nan 0.000 0.432 165 T N -1.218 113.302 114.554 -0.058 0.000 2.851 165 T HA 0.044 4.394 4.350 -0.000 0.000 0.262 165 T C 1.496 176.170 174.700 -0.043 0.000 1.043 165 T CA 0.487 62.562 62.100 -0.043 0.000 1.140 165 T CB -0.701 68.148 68.868 -0.031 0.000 0.872 165 T HN 0.270 nan 8.240 nan 0.000 0.446 169 I N 2.535 123.139 120.570 0.056 0.000 2.163 169 I HA -0.057 4.113 4.170 -0.000 0.000 0.240 169 I C 2.897 179.106 176.117 0.153 0.000 1.081 169 I CA 1.695 63.070 61.300 0.125 0.000 1.353 169 I CB -0.320 37.711 38.000 0.051 0.000 1.054 169 I HN 0.371 nan 8.210 nan 0.000 0.407 170 A N 0.551 123.403 122.820 0.054 0.000 1.873 170 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 170 A C 2.440 180.078 177.584 0.090 0.000 1.193 170 A CA 2.219 54.288 52.037 0.053 0.000 0.629 170 A CB -0.798 18.199 19.000 -0.004 0.000 0.826 170 A HN 0.340 nan 8.150 nan 0.000 0.447 171 R N -1.296 119.241 120.500 0.062 0.000 2.083 171 R HA -0.132 4.208 4.340 -0.000 0.000 0.237 171 R C 2.327 178.670 176.300 0.072 0.000 1.137 171 R CA 2.181 58.312 56.100 0.052 0.000 0.951 171 R CB -0.550 29.768 30.300 0.030 0.000 0.851 171 R HN 0.572 nan 8.270 nan 0.000 0.434 172 T N 0.155 114.766 114.554 0.095 0.000 2.770 172 T HA -0.084 4.266 4.350 -0.000 0.000 0.263 172 T C 1.443 176.167 174.700 0.040 0.000 1.039 172 T CA 1.283 63.416 62.100 0.055 0.000 1.142 172 T CB -0.301 68.591 68.868 0.040 0.000 0.868 172 T HN 0.124 nan 8.240 nan 0.000 0.435 173 F N 1.759 121.719 119.950 0.016 0.000 2.202 173 F HA -0.055 4.472 4.527 -0.000 0.000 0.301 173 F C 2.556 178.363 175.800 0.012 0.000 1.082 173 F CA 0.871 58.884 58.000 0.023 0.000 1.313 173 F CB -0.634 38.384 39.000 0.030 0.000 1.024 173 F HN 0.140 nan 8.300 nan 0.000 0.495 174 A N -0.180 122.735 122.820 0.159 0.000 1.873 174 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 174 A C 2.400 180.001 177.584 0.028 0.000 1.186 174 A CA 1.473 53.556 52.037 0.075 0.000 0.616 174 A CB -1.353 17.681 19.000 0.058 0.000 0.823 174 A HN 0.276 nan 8.150 nan 0.000 0.442 175 A N -0.968 121.866 122.820 0.023 0.000 2.032 175 A HA -0.057 4.263 4.320 -0.000 0.000 0.221 175 A C 1.786 179.367 177.584 -0.005 0.000 1.165 175 A CA 1.627 53.667 52.037 0.005 0.000 0.645 175 A CB -0.415 18.587 19.000 0.003 0.000 0.807 175 A HN 0.389 nan 8.150 nan 0.000 0.453 176 L N -1.598 119.610 121.223 -0.025 0.000 2.554 176 L HA 0.215 4.555 4.340 -0.000 0.000 0.226 176 L C 1.770 178.648 176.870 0.014 0.000 1.137 176 L CA 1.228 56.055 54.840 -0.022 0.000 0.863 176 L CB -0.577 41.410 42.059 -0.121 0.000 0.985 176 L HN 0.673 nan 8.230 nan 0.000 0.451 177 G N -1.826 106.928 108.800 -0.075 0.000 2.179 177 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.220 177 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.220 177 G C 0.551 175.286 174.900 -0.275 0.000 0.990 177 G CA 0.044 44.936 45.100 -0.348 0.000 0.646 177 G HN 0.647 nan 8.290 nan 0.000 0.517 178 A N 0.161 122.955 122.820 -0.044 0.000 2.351 178 A HA 0.598 4.918 4.320 -0.000 0.000 0.257 178 A C 0.454 178.047 177.584 0.014 0.000 1.087 178 A CA -0.223 51.841 52.037 0.044 0.000 0.798 178 A CB 0.254 19.372 19.000 0.196 0.000 1.033 178 A HN 0.374 nan 8.150 nan 0.000 0.488 179 N N 1.150 119.860 118.700 0.017 0.000 2.406 179 N HA 0.296 5.036 4.740 -0.000 0.000 0.251 179 N C -0.966 174.572 175.510 0.047 0.000 1.069 179 N CA -0.022 53.040 53.050 0.020 0.000 0.947 179 N CB 1.389 39.882 38.487 0.010 0.000 1.111 179 N HN 0.316 nan 8.380 nan 0.000 0.497 180 V N 3.194 123.140 119.914 0.054 0.000 2.472 180 V HA 0.316 4.436 4.120 -0.000 0.000 0.290 180 V C 0.411 176.546 176.094 0.068 0.000 1.037 180 V CA -0.694 61.644 62.300 0.063 0.000 0.908 180 V CB 1.566 33.431 31.823 0.071 0.000 0.985 180 V HN 0.587 nan 8.190 nan 0.000 0.454 181 K N 3.503 123.958 120.400 0.091 0.000 2.267 181 K HA 0.875 5.195 4.320 -0.000 0.000 0.246 181 K C -1.504 175.181 176.600 0.142 0.000 0.954 181 K CA -0.775 55.601 56.287 0.148 0.000 0.824 181 K CB 2.660 35.292 32.500 0.220 0.000 1.167 181 K HN 0.458 nan 8.250 nan 0.000 0.431 182 V N 0.024 119.986 119.914 0.079 0.000 2.686 182 V HA 0.665 4.785 4.120 -0.000 0.000 0.306 182 V C -0.702 175.073 176.094 -0.532 0.000 1.065 182 V CA -0.203 62.029 62.300 -0.113 0.000 0.894 182 V CB 1.689 33.436 31.823 -0.126 0.000 1.004 182 V HN 0.982 nan 8.190 nan 0.000 0.424 183 G N 4.315 112.580 108.800 -0.892 0.000 2.348 183 G HA2 0.851 4.811 3.960 -0.000 0.000 0.312 183 G HA3 0.851 4.811 3.960 -0.000 0.000 0.312 183 G C -0.276 174.199 174.900 -0.708 0.000 1.126 183 G CA 0.161 44.338 45.100 -1.538 0.000 0.865 183 G HN 1.660 nan 8.290 nan 0.000 0.474 184 A N 2.321 124.772 122.820 -0.615 0.000 2.535 184 A HA 0.869 5.189 4.320 -0.000 0.000 0.296 184 A C 0.836 178.122 177.584 -0.498 0.000 1.248 184 A CA -0.348 51.462 52.037 -0.379 0.000 0.686 184 A CB 1.263 20.137 19.000 -0.209 0.000 1.315 184 A HN 0.825 nan 8.150 nan 0.000 0.460 185 R N -0.600 119.685 120.500 -0.359 0.000 2.573 185 R HA 0.153 4.493 4.340 -0.000 0.000 0.224 185 R C 0.375 176.578 176.300 -0.161 0.000 0.904 185 R CA 1.055 56.806 56.100 -0.582 0.000 0.995 185 R CB -0.413 29.654 30.300 -0.388 0.000 1.430 185 R HN 0.890 nan 8.270 nan 0.000 0.631 186 S N 0.796 116.443 115.700 -0.088 0.000 2.564 186 S HA 0.158 4.628 4.470 -0.000 0.000 0.278 186 S C 0.736 175.293 174.600 -0.072 0.000 1.333 186 S CA -0.213 57.917 58.200 -0.116 0.000 1.048 186 S CB 1.820 64.812 63.200 -0.347 0.000 0.900 186 S HN 0.231 nan 8.310 nan 0.000 0.505 187 S N 2.739 118.416 115.700 -0.038 0.000 2.399 187 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 187 S C 2.266 176.843 174.600 -0.038 0.000 1.022 187 S CA 1.117 59.309 58.200 -0.013 0.000 0.983 187 S CB -0.939 62.257 63.200 -0.006 0.000 0.803 187 S HN 0.939 nan 8.310 nan 0.000 0.480 188 A N 1.282 124.044 122.820 -0.097 0.000 1.865 188 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 188 A C 1.700 179.259 177.584 -0.041 0.000 1.191 188 A CA 1.911 53.887 52.037 -0.103 0.000 0.623 188 A CB -1.097 17.795 19.000 -0.180 0.000 0.826 188 A HN 0.679 nan 8.150 nan 0.000 0.444 189 H N -1.283 117.755 119.070 -0.054 0.000 2.267 189 H HA -0.130 4.426 4.556 -0.000 0.000 0.297 189 H C 2.023 177.305 175.328 -0.077 0.000 1.080 189 H CA 1.074 57.077 56.048 -0.074 0.000 1.278 189 H CB -0.142 29.556 29.762 -0.107 0.000 1.365 189 H HN 0.317 nan 8.280 nan 0.000 0.489 190 L N 0.865 122.121 121.223 0.055 0.000 2.021 190 L HA -0.265 4.075 4.340 -0.000 0.000 0.215 190 L C 2.721 179.598 176.870 0.011 0.000 1.074 190 L CA 1.897 56.738 54.840 0.002 0.000 0.760 190 L CB -1.361 40.701 42.059 0.005 0.000 0.889 190 L HN 0.349 nan 8.230 nan 0.000 0.433 191 A N -0.891 121.938 122.820 0.016 0.000 1.883 191 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 191 A C 2.510 180.102 177.584 0.014 0.000 1.186 191 A CA 2.045 54.090 52.037 0.013 0.000 0.624 191 A CB -0.536 18.468 19.000 0.007 0.000 0.822 191 A HN 0.381 nan 8.150 nan 0.000 0.444 192 R N -0.081 120.433 120.500 0.022 0.000 2.073 192 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 192 R C 1.857 178.162 176.300 0.008 0.000 1.134 192 R CA 1.756 57.868 56.100 0.020 0.000 0.952 192 R CB -0.661 29.662 30.300 0.039 0.000 0.850 192 R HN 0.536 nan 8.270 nan 0.000 0.433 193 I N 0.170 120.739 120.570 -0.001 0.000 2.145 193 I HA -0.383 3.787 4.170 -0.000 0.000 0.244 193 I C 2.529 178.647 176.117 0.001 0.000 1.075 193 I CA 2.191 63.483 61.300 -0.013 0.000 1.332 193 I CB -0.709 37.270 38.000 -0.035 0.000 1.033 193 I HN 0.469 nan 8.210 nan 0.000 0.410 194 T N -0.909 113.649 114.554 0.007 0.000 2.951 194 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 194 T C 1.144 175.852 174.700 0.012 0.000 1.073 194 T CA 0.479 62.587 62.100 0.013 0.000 1.134 194 T CB -0.184 68.694 68.868 0.018 0.000 0.884 194 T HN 0.282 nan 8.240 nan 0.000 0.479 198 L N 0.513 121.748 121.223 0.019 0.000 2.376 198 L HA 0.744 5.084 4.340 -0.000 0.000 0.267 198 L C 0.385 177.276 176.870 0.034 0.000 1.035 198 L CA -1.311 53.544 54.840 0.026 0.000 0.800 198 L CB 1.701 43.772 42.059 0.020 0.000 1.290 198 L HN -0.123 nan 8.230 nan 0.000 0.462 199 V N 3.246 123.192 119.914 0.053 0.000 2.350 199 V HA 0.420 4.540 4.120 -0.000 0.000 0.276 199 V C -2.141 174.008 176.094 0.092 0.000 1.028 199 V CA -1.264 61.081 62.300 0.075 0.000 0.860 199 V CB 1.267 33.147 31.823 0.095 0.000 0.990 199 V HN 0.658 nan 8.190 nan 0.000 0.453 200 P HA 0.656 nan 4.420 nan 0.000 0.283 200 P C -1.181 176.173 177.300 0.090 0.000 1.271 200 P CA -0.514 62.601 63.100 0.024 0.000 0.841 200 P CB 1.501 33.200 31.700 -0.002 0.000 1.122 201 F N -2.660 117.181 119.950 -0.182 0.000 2.703 201 F HA 0.434 4.961 4.527 -0.000 0.000 0.308 201 F C -1.126 174.590 175.800 -0.140 0.000 1.126 201 F CA -1.108 56.738 58.000 -0.257 0.000 0.959 201 F CB 0.935 39.482 39.000 -0.756 0.000 1.297 201 F HN 0.267 nan 8.300 nan 0.000 0.441 202 H N 1.954 121.022 119.070 -0.004 0.000 2.646 202 H HA 0.183 4.739 4.556 -0.000 0.000 0.325 202 H C 1.033 176.400 175.328 0.065 0.000 1.075 202 H CA 1.013 57.039 56.048 -0.037 0.000 1.421 202 H CB 2.160 31.935 29.762 0.021 0.000 1.461 202 H HN 0.959 nan 8.280 nan 0.000 0.525 203 T N 0.514 114.995 114.554 -0.122 0.000 3.155 203 T HA -0.104 4.246 4.350 -0.000 0.000 0.264 203 T C 0.877 175.719 174.700 0.237 0.000 1.160 203 T CA 0.849 62.993 62.100 0.073 0.000 1.075 203 T CB 0.045 68.871 68.868 -0.071 0.000 0.921 203 T HN 0.439 nan 8.240 nan 0.000 0.533 204 D N 1.712 122.354 120.400 0.404 0.000 2.224 204 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 204 D C 1.919 178.338 176.300 0.199 0.000 0.965 204 D CA 0.729 54.878 54.000 0.248 0.000 0.852 204 D CB -0.057 40.833 40.800 0.151 0.000 0.947 204 D HN 0.541 nan 8.370 nan 0.000 0.494 205 E N 0.314 120.680 120.200 0.276 0.000 2.489 205 E HA -0.004 4.346 4.350 -0.000 0.000 0.193 205 E C 1.943 178.692 176.600 0.249 0.000 1.057 205 E CA -0.204 56.352 56.400 0.259 0.000 0.866 205 E CB 0.003 29.915 29.700 0.354 0.000 0.916 205 E HN 0.232 nan 8.360 nan 0.000 0.500 206 L N 2.173 123.560 121.223 0.272 0.000 2.010 206 L HA -0.292 4.048 4.340 -0.000 0.000 0.219 206 L C 2.332 179.253 176.870 0.085 0.000 1.077 206 L CA 2.078 57.066 54.840 0.246 0.000 0.773 206 L CB -0.381 41.815 42.059 0.229 0.000 0.892 206 L HN 0.010 nan 8.230 nan 0.000 0.436 207 K N -0.821 119.615 120.400 0.061 0.000 2.077 207 K HA -0.258 4.062 4.320 -0.000 0.000 0.213 207 K C 1.864 178.444 176.600 -0.034 0.000 1.051 207 K CA 2.046 58.340 56.287 0.013 0.000 0.929 207 K CB -0.166 32.341 32.500 0.012 0.000 0.715 207 K HN 0.476 nan 8.250 nan 0.000 0.451 208 E N -0.464 119.704 120.200 -0.053 0.000 2.208 208 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 208 E C 1.677 178.083 176.600 -0.324 0.000 0.988 208 E CA 0.911 57.212 56.400 -0.165 0.000 0.828 208 E CB -0.095 29.499 29.700 -0.176 0.000 0.763 208 E HN 0.522 nan 8.360 nan 0.000 0.478 209 H N -0.252 118.632 119.070 -0.310 0.000 2.551 209 H HA 0.090 4.646 4.556 -0.000 0.000 0.271 209 H C 1.636 176.755 175.328 -0.348 0.000 0.984 209 H CA 0.596 56.347 56.048 -0.494 0.000 1.164 209 H CB 0.947 29.976 29.762 -1.221 0.000 1.437 209 H HN 0.036 nan 8.280 nan 0.000 0.550 210 V N -2.971 116.870 119.914 -0.122 0.000 3.528 210 V HA 0.137 4.257 4.120 -0.000 0.000 0.294 210 V C 1.876 177.938 176.094 -0.053 0.000 1.404 210 V CA -0.255 62.009 62.300 -0.060 0.000 1.065 210 V CB 0.514 32.330 31.823 -0.012 0.000 0.904 210 V HN -0.034 nan 8.190 nan 0.000 0.435 211 K N 1.168 121.523 120.400 -0.076 0.000 2.013 211 K HA -0.209 4.111 4.320 -0.000 0.000 0.225 211 K C 0.495 177.063 176.600 -0.054 0.000 1.056 211 K CA 2.356 58.605 56.287 -0.063 0.000 0.971 211 K CB -0.265 32.184 32.500 -0.085 0.000 0.731 211 K HN 0.459 nan 8.250 nan 0.000 0.450 212 D N 0.445 120.804 120.400 -0.068 0.000 3.088 212 D HA 0.210 4.850 4.640 -0.000 0.000 0.310 212 D C -0.492 175.776 176.300 -0.053 0.000 1.351 212 D CA -0.106 53.860 54.000 -0.058 0.000 0.921 212 D CB -0.140 40.622 40.800 -0.063 0.000 1.045 212 D HN 0.197 nan 8.370 nan 0.000 0.504 213 I N -3.346 117.200 120.570 -0.040 0.000 2.750 213 I HA 0.496 4.666 4.170 -0.000 0.000 0.308 213 I C 0.664 176.770 176.117 -0.018 0.000 1.016 213 I CA -0.715 60.569 61.300 -0.027 0.000 1.098 213 I CB 1.929 39.923 38.000 -0.010 0.000 1.279 213 I HN -0.331 nan 8.210 nan 0.000 0.454 214 D N 2.805 123.196 120.400 -0.014 0.000 2.197 214 D HA 0.260 4.900 4.640 -0.000 0.000 0.212 214 D C 0.469 176.843 176.300 0.123 0.000 0.963 214 D CA 1.512 55.520 54.000 0.012 0.000 0.864 214 D CB 0.613 41.344 40.800 -0.114 0.000 1.009 214 D HN 0.403 nan 8.370 nan 0.000 0.479 215 I N 0.423 121.054 120.570 0.101 0.000 2.545 215 I HA 0.233 4.403 4.170 -0.000 0.000 0.292 215 I C -0.814 175.305 176.117 0.004 0.000 1.040 215 I CA -0.751 60.596 61.300 0.078 0.000 1.068 215 I CB 3.072 41.124 38.000 0.087 0.000 1.251 215 I HN -0.075 nan 8.210 nan 0.000 0.424 216 C N 7.975 127.273 119.300 -0.005 0.000 2.335 216 C HA 0.590 5.050 4.460 -0.000 0.000 0.318 216 C C -0.121 174.842 174.990 -0.045 0.000 1.150 216 C CA -0.418 58.589 59.018 -0.019 0.000 1.466 216 C CB -0.881 26.862 27.740 0.006 0.000 2.024 216 C HN 0.611 nan 8.230 nan 0.000 0.429 217 I N 5.632 126.144 120.570 -0.096 0.000 2.331 217 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 217 I C 0.032 176.110 176.117 -0.065 0.000 0.998 217 I CA 0.125 61.361 61.300 -0.106 0.000 1.267 217 I CB 1.035 38.906 38.000 -0.214 0.000 1.386 217 I HN 0.653 nan 8.210 nan 0.000 0.476 218 N N 3.199 121.879 118.700 -0.035 0.000 2.370 218 N HA 0.484 5.224 4.740 -0.000 0.000 0.303 218 N C -0.171 175.328 175.510 -0.019 0.000 1.103 218 N CA -0.304 52.731 53.050 -0.025 0.000 0.848 218 N CB 1.978 40.459 38.487 -0.011 0.000 1.235 218 N HN 0.539 nan 8.380 nan 0.000 0.496 219 T N 1.169 115.706 114.554 -0.029 0.000 3.092 219 T HA 0.320 4.670 4.350 -0.000 0.000 0.273 219 T C -0.018 174.665 174.700 -0.027 0.000 0.898 219 T CA -0.177 61.905 62.100 -0.030 0.000 0.868 219 T CB 0.024 68.857 68.868 -0.057 0.000 1.228 219 T HN 0.418 nan 8.240 nan 0.000 0.555 220 I N 3.892 124.445 120.570 -0.029 0.000 2.379 220 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 220 I C -2.210 173.905 176.117 -0.003 0.000 1.063 220 I CA -2.189 59.097 61.300 -0.025 0.000 1.351 220 I CB 1.179 39.158 38.000 -0.035 0.000 1.410 220 I HN -0.119 nan 8.210 nan 0.000 0.505 221 P HA 0.102 nan 4.420 nan 0.000 0.226 221 P C -0.274 177.037 177.300 0.019 0.000 1.783 221 P CA 0.278 63.390 63.100 0.020 0.000 0.980 221 P CB 0.143 31.857 31.700 0.023 0.000 1.967 225 L N 5.001 126.194 121.223 -0.050 0.000 2.697 225 L HA 0.249 4.589 4.340 -0.000 0.000 0.239 225 L C 0.641 177.461 176.870 -0.082 0.000 1.430 225 L CA 0.324 55.125 54.840 -0.065 0.000 1.193 225 L CB -2.261 39.735 42.059 -0.104 0.000 1.516 225 L HN 0.548 nan 8.230 nan 0.000 0.439 226 N N -1.162 117.498 118.700 -0.066 0.000 2.285 226 N HA -0.056 4.684 4.740 -0.000 0.000 0.262 226 N C 0.923 176.357 175.510 -0.127 0.000 1.299 226 N CA 0.009 53.004 53.050 -0.092 0.000 0.930 226 N CB 0.145 38.584 38.487 -0.080 0.000 1.157 226 N HN 0.344 nan 8.380 nan 0.000 0.532 227 Q N -1.305 118.348 119.800 -0.244 0.000 2.123 227 Q HA -0.119 4.221 4.340 -0.000 0.000 0.199 227 Q C 1.033 176.834 176.000 -0.333 0.000 0.966 227 Q CA 1.838 57.322 55.803 -0.532 0.000 0.845 227 Q CB -0.457 27.791 28.738 -0.818 0.000 0.907 227 Q HN 0.776 nan 8.270 nan 0.000 0.439 228 T N 0.225 114.666 114.554 -0.188 0.000 2.720 228 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 228 T C 1.892 176.570 174.700 -0.037 0.000 1.037 228 T CA 1.479 63.523 62.100 -0.094 0.000 1.144 228 T CB -0.384 68.447 68.868 -0.063 0.000 0.864 228 T HN 0.120 nan 8.240 nan 0.000 0.444 229 V N 1.574 121.470 119.914 -0.030 0.000 2.283 229 V HA -0.058 4.062 4.120 -0.000 0.000 0.243 229 V C 2.542 178.657 176.094 0.035 0.000 1.039 229 V CA 1.373 63.675 62.300 0.004 0.000 1.016 229 V CB -0.768 31.058 31.823 0.005 0.000 0.650 229 V HN 0.401 nan 8.190 nan 0.000 0.449 230 L N 1.059 122.322 121.223 0.067 0.000 2.187 230 L HA -0.174 4.165 4.340 -0.000 0.000 0.213 230 L C 2.732 179.731 176.870 0.216 0.000 1.100 230 L CA 1.684 56.618 54.840 0.157 0.000 0.765 230 L CB -0.832 41.395 42.059 0.278 0.000 0.904 230 L HN 0.550 nan 8.230 nan 0.000 0.437 231 S N -0.395 115.446 115.700 0.236 0.000 2.370 231 S HA -0.133 4.337 4.470 -0.000 0.000 0.226 231 S C 1.392 176.053 174.600 0.102 0.000 1.033 231 S CA 0.769 59.104 58.200 0.225 0.000 1.011 231 S CB -0.566 62.725 63.200 0.151 0.000 0.852 231 S HN 0.530 nan 8.310 nan 0.000 0.457 235 P HA 0.079 nan 4.420 nan 0.000 0.234 235 P C 0.914 178.233 177.300 0.032 0.000 1.162 235 P CA 0.695 63.801 63.100 0.010 0.000 0.759 235 P CB 0.084 31.787 31.700 0.003 0.000 0.813 236 K N -1.294 119.125 120.400 0.031 0.000 2.515 236 K HA 0.015 4.335 4.320 -0.000 0.000 0.196 236 K C 0.153 176.801 176.600 0.079 0.000 1.038 236 K CA 0.694 57.011 56.287 0.050 0.000 0.967 236 K CB -0.120 32.388 32.500 0.014 0.000 0.780 236 K HN 0.144 nan 8.250 nan 0.000 0.483 237 T N 0.948 115.539 114.554 0.062 0.000 2.797 237 T HA 0.325 4.675 4.350 -0.000 0.000 0.279 237 T C -1.139 173.604 174.700 0.073 0.000 0.991 237 T CA -0.699 61.440 62.100 0.066 0.000 0.979 237 T CB 1.466 70.354 68.868 0.033 0.000 0.943 237 T HN -0.069 nan 8.240 nan 0.000 0.444 238 L N 5.004 126.284 121.223 0.095 0.000 2.287 238 L HA 0.628 4.968 4.340 -0.000 0.000 0.287 238 L C -0.962 175.940 176.870 0.053 0.000 1.022 238 L CA -0.451 54.436 54.840 0.078 0.000 0.814 238 L CB 0.416 42.540 42.059 0.108 0.000 1.217 238 L HN 0.615 nan 8.230 nan 0.000 0.420 239 I N 6.034 126.628 120.570 0.040 0.000 2.315 239 I HA 0.235 4.405 4.170 -0.000 0.000 0.291 239 I C -0.859 175.286 176.117 0.046 0.000 1.006 239 I CA -0.508 60.812 61.300 0.032 0.000 1.265 239 I CB 1.240 39.253 38.000 0.021 0.000 1.387 239 I HN 0.395 nan 8.210 nan 0.000 0.475 240 L N 6.593 127.835 121.223 0.031 0.000 2.301 240 L HA 0.327 4.667 4.340 -0.000 0.000 0.278 240 L C -0.255 176.645 176.870 0.049 0.000 1.022 240 L CA -0.231 54.633 54.840 0.040 0.000 0.854 240 L CB 0.705 42.776 42.059 0.020 0.000 1.226 240 L HN 0.430 nan 8.230 nan 0.000 0.429 241 D N 3.604 124.068 120.400 0.106 0.000 2.411 241 D HA 0.189 4.829 4.640 -0.000 0.000 0.225 241 D C 0.870 177.232 176.300 0.104 0.000 1.156 241 D CA -0.116 53.957 54.000 0.122 0.000 0.874 241 D CB 0.984 41.937 40.800 0.254 0.000 1.034 241 D HN 0.422 nan 8.370 nan 0.000 0.502 242 L N 2.233 123.493 121.223 0.062 0.000 2.558 242 L HA 0.237 4.577 4.340 -0.000 0.000 0.225 242 L C 1.340 178.244 176.870 0.057 0.000 1.128 242 L CA -0.205 54.667 54.840 0.054 0.000 0.868 242 L CB -0.122 41.956 42.059 0.033 0.000 1.006 242 L HN 0.307 nan 8.230 nan 0.000 0.454 243 A N -0.068 122.791 122.820 0.064 0.000 2.466 243 A HA 0.251 4.571 4.320 -0.000 0.000 0.238 243 A C 0.648 178.276 177.584 0.074 0.000 1.074 243 A CA -0.014 52.059 52.037 0.060 0.000 0.774 243 A CB 0.255 19.290 19.000 0.057 0.000 1.015 243 A HN 0.138 nan 8.150 nan 0.000 0.498 244 S N 0.135 115.875 115.700 0.066 0.000 2.572 244 S HA 0.252 4.721 4.470 -0.000 0.000 0.279 244 S C 0.559 175.202 174.600 0.070 0.000 1.341 244 S CA -0.347 57.894 58.200 0.069 0.000 1.043 244 S CB 0.114 63.355 63.200 0.068 0.000 0.887 244 S HN 0.611 nan 8.310 nan 0.000 0.516 245 R N 2.926 123.463 120.500 0.062 0.000 2.523 245 R HA 0.029 4.369 4.340 -0.000 0.000 0.281 245 R C -1.571 174.767 176.300 0.064 0.000 0.969 245 R CA -0.365 55.771 56.100 0.060 0.000 1.093 245 R CB -0.142 30.179 30.300 0.034 0.000 0.917 245 R HN 0.405 nan 8.270 nan 0.000 0.408 246 P HA 0.179 nan 4.420 nan 0.000 0.249 246 P C 0.313 177.740 177.300 0.212 0.000 1.544 246 P CA 0.284 63.456 63.100 0.121 0.000 0.932 246 P CB 0.425 32.196 31.700 0.118 0.000 1.524 247 G N 0.558 109.456 108.800 0.163 0.000 2.562 247 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.250 247 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.250 247 G C 0.562 175.530 174.900 0.113 0.000 1.269 247 G CA -0.287 44.923 45.100 0.183 0.000 0.919 247 G HN 0.452 nan 8.290 nan 0.000 0.574 248 G N -1.186 107.652 108.800 0.063 0.000 3.441 248 G HA2 0.526 4.486 3.960 -0.000 0.000 0.263 248 G HA3 0.526 4.486 3.960 -0.000 0.000 0.263 248 G C 0.286 175.110 174.900 -0.127 0.000 1.014 248 G CA 1.368 46.457 45.100 -0.019 0.000 0.833 248 G HN 1.065 nan 8.290 nan 0.000 0.514 249 T N 0.723 115.092 114.554 -0.310 0.000 2.823 249 T HA 0.291 4.641 4.350 -0.000 0.000 0.279 249 T C -1.070 173.251 174.700 -0.631 0.000 0.998 249 T CA -0.444 61.277 62.100 -0.631 0.000 0.994 249 T CB 2.266 70.489 68.868 -1.074 0.000 0.960 249 T HN -0.010 nan 8.240 nan 0.000 0.448 250 D N 2.273 122.476 120.400 -0.328 0.000 2.489 250 D HA 0.099 4.739 4.640 -0.000 0.000 0.237 250 D C 0.415 176.653 176.300 -0.102 0.000 1.212 250 D CA -0.396 53.527 54.000 -0.128 0.000 1.058 250 D CB -0.309 40.461 40.800 -0.051 0.000 1.098 250 D HN 0.425 nan 8.370 nan 0.000 0.509 251 F N 2.196 122.184 119.950 0.064 0.000 2.186 251 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 251 F C 2.396 178.232 175.800 0.059 0.000 1.090 251 F CA 0.713 58.744 58.000 0.051 0.000 1.307 251 F CB -0.059 38.957 39.000 0.027 0.000 1.019 251 F HN 0.239 nan 8.300 nan 0.000 0.489 252 K N -0.235 120.307 120.400 0.237 0.000 2.044 252 K HA -0.279 4.041 4.320 -0.000 0.000 0.210 252 K C 2.011 178.701 176.600 0.150 0.000 1.049 252 K CA 2.110 58.495 56.287 0.163 0.000 0.927 252 K CB -1.235 31.348 32.500 0.138 0.000 0.713 252 K HN 0.353 nan 8.250 nan 0.000 0.443 253 Y N 1.697 122.017 120.300 0.034 0.000 2.220 253 Y HA -0.079 4.471 4.550 -0.000 0.000 0.291 253 Y C 2.442 178.348 175.900 0.010 0.000 1.129 253 Y CA 1.191 59.298 58.100 0.012 0.000 1.161 253 Y CB -0.303 38.153 38.460 -0.008 0.000 0.997 253 Y HN 0.090 nan 8.280 nan 0.000 0.522 254 A N 0.005 122.839 122.820 0.023 0.000 1.933 254 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 254 A C 2.092 179.634 177.584 -0.070 0.000 1.175 254 A CA 1.793 53.796 52.037 -0.058 0.000 0.628 254 A CB -0.808 18.201 19.000 0.014 0.000 0.814 254 A HN 0.597 nan 8.150 nan 0.000 0.444 255 E N 0.208 120.406 120.200 -0.002 0.000 2.031 255 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 255 E C 1.984 178.547 176.600 -0.062 0.000 0.994 255 E CA 1.773 58.172 56.400 -0.003 0.000 0.800 255 E CB -0.223 29.502 29.700 0.042 0.000 0.752 255 E HN 0.529 nan 8.360 nan 0.000 0.447 256 K N -0.538 119.804 120.400 -0.097 0.000 2.127 256 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 256 K C 1.861 178.336 176.600 -0.208 0.000 1.047 256 K CA 1.565 57.769 56.287 -0.139 0.000 0.927 256 K CB 0.040 32.449 32.500 -0.151 0.000 0.716 256 K HN 0.241 nan 8.250 nan 0.000 0.450 257 Q N -0.982 118.632 119.800 -0.311 0.000 2.360 257 Q HA 0.065 4.405 4.340 -0.000 0.000 0.202 257 Q C 0.564 176.480 176.000 -0.140 0.000 0.915 257 Q CA 0.631 56.266 55.803 -0.281 0.000 0.943 257 Q CB 1.244 29.721 28.738 -0.435 0.000 1.064 257 Q HN 0.505 nan 8.270 nan 0.000 0.511 258 G N 1.962 110.704 108.800 -0.097 0.000 2.246 258 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.273 258 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.273 258 G C -0.019 174.864 174.900 -0.027 0.000 1.055 258 G CA 0.044 45.116 45.100 -0.046 0.000 0.851 258 G HN 0.334 nan 8.290 nan 0.000 0.500 259 I N -0.112 120.441 120.570 -0.029 0.000 2.321 259 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 259 I C 0.650 176.779 176.117 0.020 0.000 0.998 259 I CA -0.858 60.440 61.300 -0.003 0.000 1.227 259 I CB 1.607 39.602 38.000 -0.009 0.000 1.368 259 I HN 0.094 nan 8.210 nan 0.000 0.466 260 K N 6.139 126.555 120.400 0.027 0.000 2.315 260 K HA 0.498 4.818 4.320 -0.000 0.000 0.291 260 K C -0.604 176.018 176.600 0.036 0.000 1.074 260 K CA -0.093 56.208 56.287 0.023 0.000 0.936 260 K CB 0.460 32.966 32.500 0.010 0.000 1.049 260 K HN 0.713 nan 8.250 nan 0.000 0.471 261 A N 5.767 128.638 122.820 0.084 0.000 2.319 261 A HA 0.529 4.849 4.320 -0.000 0.000 0.310 261 A C -1.178 176.529 177.584 0.205 0.000 1.152 261 A CA -0.856 51.280 52.037 0.165 0.000 0.783 261 A CB 0.630 19.761 19.000 0.219 0.000 1.184 261 A HN 0.716 nan 8.150 nan 0.000 0.474 262 L N 2.997 124.301 121.223 0.136 0.000 2.322 262 L HA 0.460 4.800 4.340 -0.000 0.000 0.281 262 L C -0.367 176.555 176.870 0.087 0.000 1.014 262 L CA -0.481 54.378 54.840 0.031 0.000 0.815 262 L CB 1.699 43.708 42.059 -0.083 0.000 1.247 262 L HN 0.611 nan 8.230 nan 0.000 0.421 263 L N 2.913 124.090 121.223 -0.078 0.000 2.350 263 L HA 0.554 4.894 4.340 -0.000 0.000 0.275 263 L C 0.255 177.106 176.870 -0.032 0.000 1.099 263 L CA -0.229 54.578 54.840 -0.056 0.000 0.808 263 L CB 1.547 43.468 42.059 -0.230 0.000 1.149 263 L HN 0.784 nan 8.230 nan 0.000 0.442 264 A N 4.926 127.755 122.820 0.015 0.000 3.266 264 A HA 0.536 4.856 4.320 -0.000 0.000 0.310 264 A C -2.520 175.086 177.584 0.037 0.000 1.066 264 A CA -1.002 51.049 52.037 0.023 0.000 0.839 264 A CB -0.004 19.021 19.000 0.042 0.000 1.192 264 A HN 0.400 nan 8.150 nan 0.000 0.496 265 P HA 0.455 nan 4.420 nan 0.000 0.275 265 P C 0.888 178.225 177.300 0.061 0.000 1.227 265 P CA 1.155 64.284 63.100 0.047 0.000 0.781 265 P CB 1.029 32.748 31.700 0.032 0.000 0.906 266 G N 1.696 110.551 108.800 0.091 0.000 2.272 266 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.280 266 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.280 266 G C 0.527 175.481 174.900 0.091 0.000 1.067 266 G CA -0.213 44.955 45.100 0.114 0.000 0.902 266 G HN 0.457 nan 8.290 nan 0.000 0.500 267 L N 0.324 121.594 121.223 0.078 0.000 2.046 267 L HA 0.069 4.409 4.340 -0.000 0.000 0.208 267 L C 0.733 177.642 176.870 0.065 0.000 1.077 267 L CA 2.436 57.316 54.840 0.066 0.000 0.747 267 L CB -1.315 40.781 42.059 0.062 0.000 0.896 267 L HN 0.250 nan 8.230 nan 0.000 0.432 268 P HA -0.135 nan 4.420 nan 0.000 0.215 268 P C 1.634 178.981 177.300 0.078 0.000 1.157 268 P CA 1.758 64.895 63.100 0.062 0.000 0.874 268 P CB -0.250 31.479 31.700 0.049 0.000 0.790 269 G N -0.830 108.030 108.800 0.101 0.000 2.422 269 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 269 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 269 G C 1.474 176.415 174.900 0.068 0.000 1.146 269 G CA 0.626 45.783 45.100 0.094 0.000 0.769 269 G HN 0.245 nan 8.290 nan 0.000 0.547 270 I N -0.411 120.195 120.570 0.061 0.000 2.296 270 I HA -0.026 4.144 4.170 -0.000 0.000 0.242 270 I C 2.663 178.808 176.117 0.045 0.000 1.087 270 I CA 0.277 61.605 61.300 0.048 0.000 1.393 270 I CB -0.200 37.826 38.000 0.044 0.000 1.093 270 I HN 0.015 nan 8.210 nan 0.000 0.421 271 V N 0.445 120.387 119.914 0.047 0.000 2.379 271 V HA 0.027 4.147 4.120 -0.000 0.000 0.245 271 V C 1.089 177.206 176.094 0.039 0.000 1.044 271 V CA 1.559 63.884 62.300 0.041 0.000 1.036 271 V CB 0.013 31.862 31.823 0.043 0.000 0.664 271 V HN 0.470 nan 8.190 nan 0.000 0.453 272 A N -0.425 122.421 122.820 0.043 0.000 3.410 272 A HA 0.493 4.813 4.320 -0.000 0.000 0.276 272 A C -1.487 176.126 177.584 0.048 0.000 0.995 272 A CA -0.579 51.482 52.037 0.040 0.000 0.934 272 A CB 0.289 19.309 19.000 0.034 0.000 1.191 272 A HN 0.315 nan 8.150 nan 0.000 0.511 273 P HA -0.231 nan 4.420 nan 0.000 0.218 273 P C 1.400 178.741 177.300 0.068 0.000 1.148 273 P CA 1.128 64.270 63.100 0.071 0.000 0.822 273 P CB 0.322 32.069 31.700 0.078 0.000 0.784 274 K N -0.258 120.176 120.400 0.056 0.000 2.002 274 K HA -0.096 4.224 4.320 -0.000 0.000 0.209 274 K C 2.035 178.655 176.600 0.032 0.000 1.048 274 K CA 2.010 58.326 56.287 0.048 0.000 0.930 274 K CB -0.634 31.889 32.500 0.038 0.000 0.714 274 K HN 0.067 nan 8.250 nan 0.000 0.438 275 T N 1.120 115.689 114.554 0.024 0.000 2.652 275 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 275 T C 1.919 176.626 174.700 0.011 0.000 1.039 275 T CA 1.522 63.627 62.100 0.009 0.000 1.153 275 T CB -0.431 68.443 68.868 0.010 0.000 0.863 275 T HN 0.403 nan 8.240 nan 0.000 0.428 276 A N 1.492 124.333 122.820 0.035 0.000 1.940 276 A HA -0.086 4.234 4.320 -0.000 0.000 0.221 276 A C 2.592 180.211 177.584 0.059 0.000 1.190 276 A CA 2.276 54.346 52.037 0.056 0.000 0.647 276 A CB -1.499 17.553 19.000 0.087 0.000 0.821 276 A HN 0.550 nan 8.150 nan 0.000 0.457 277 G N -1.662 107.171 108.800 0.055 0.000 2.414 277 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.215 277 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.215 277 G C 1.589 176.494 174.900 0.008 0.000 1.188 277 G CA 0.979 46.109 45.100 0.050 0.000 0.783 277 G HN 0.592 nan 8.290 nan 0.000 0.537 278 Q N -0.290 119.503 119.800 -0.011 0.000 2.152 278 Q HA -0.090 4.250 4.340 -0.000 0.000 0.206 278 Q C 2.537 178.477 176.000 -0.101 0.000 0.985 278 Q CA 1.256 57.028 55.803 -0.052 0.000 0.863 278 Q CB -0.227 28.480 28.738 -0.052 0.000 0.904 278 Q HN 0.584 nan 8.270 nan 0.000 0.422 279 I N -0.080 120.430 120.570 -0.100 0.000 2.142 279 I HA -0.318 3.852 4.170 -0.000 0.000 0.240 279 I C 2.020 178.086 176.117 -0.084 0.000 1.078 279 I CA 1.043 62.247 61.300 -0.159 0.000 1.343 279 I CB -0.229 37.716 38.000 -0.091 0.000 1.046 279 I HN 0.213 nan 8.210 nan 0.000 0.405 280 L N 0.426 121.646 121.223 -0.005 0.000 2.013 280 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 280 L C 2.790 179.633 176.870 -0.045 0.000 1.073 280 L CA 1.630 56.484 54.840 0.023 0.000 0.753 280 L CB -0.788 41.317 42.059 0.076 0.000 0.890 280 L HN 0.274 nan 8.230 nan 0.000 0.432 281 A N -0.149 122.634 122.820 -0.063 0.000 1.930 281 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 281 A C 2.050 179.571 177.584 -0.104 0.000 1.175 281 A CA 1.744 53.726 52.037 -0.092 0.000 0.627 281 A CB -0.487 18.464 19.000 -0.082 0.000 0.815 281 A HN 0.445 nan 8.150 nan 0.000 0.443 282 N N 0.279 118.912 118.700 -0.111 0.000 2.106 282 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 282 N C 1.736 177.196 175.510 -0.083 0.000 1.029 282 N CA 1.694 54.677 53.050 -0.112 0.000 0.848 282 N CB -0.721 37.669 38.487 -0.161 0.000 1.007 282 N HN 0.254 nan 8.380 nan 0.000 0.423 283 V N 1.915 121.789 119.914 -0.066 0.000 2.343 283 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 283 V C 2.485 178.528 176.094 -0.085 0.000 1.051 283 V CA 1.131 63.420 62.300 -0.018 0.000 1.036 283 V CB -0.666 31.186 31.823 0.048 0.000 0.654 283 V HN 0.208 nan 8.190 nan 0.000 0.451 284 L N 0.309 121.438 121.223 -0.156 0.000 1.990 284 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 284 L C 2.813 179.546 176.870 -0.227 0.000 1.072 284 L CA 2.219 56.876 54.840 -0.306 0.000 0.755 284 L CB -0.673 41.191 42.059 -0.326 0.000 0.889 284 L HN 0.472 nan 8.230 nan 0.000 0.432 285 S N -0.570 115.041 115.700 -0.148 0.000 2.383 285 S HA -0.259 4.211 4.470 -0.000 0.000 0.229 285 S C 2.140 176.700 174.600 -0.067 0.000 1.030 285 S CA 1.642 59.779 58.200 -0.104 0.000 1.002 285 S CB -0.197 62.953 63.200 -0.084 0.000 0.829 285 S HN 0.277 nan 8.310 nan 0.000 0.467 286 K N 0.533 120.903 120.400 -0.051 0.000 2.116 286 K HA 0.086 4.406 4.320 -0.000 0.000 0.203 286 K C 2.130 178.730 176.600 0.001 0.000 1.052 286 K CA 0.941 57.220 56.287 -0.014 0.000 0.952 286 K CB -0.345 32.159 32.500 0.007 0.000 0.729 286 K HN 0.471 nan 8.250 nan 0.000 0.446 287 L N 0.854 122.069 121.223 -0.013 0.000 2.109 287 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 287 L C 2.430 179.334 176.870 0.056 0.000 1.086 287 L CA 0.603 55.470 54.840 0.046 0.000 0.760 287 L CB -0.283 41.827 42.059 0.085 0.000 0.910 287 L HN 0.101 nan 8.230 nan 0.000 0.437 288 L N -0.353 120.855 121.223 -0.025 0.000 2.131 288 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 288 L C 2.847 179.731 176.870 0.024 0.000 1.092 288 L CA 1.020 55.862 54.840 0.003 0.000 0.759 288 L CB -0.716 41.308 42.059 -0.058 0.000 0.903 288 L HN 0.251 nan 8.230 nan 0.000 0.435 289 A N -0.055 122.771 122.820 0.010 0.000 1.930 289 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 289 A C 2.154 179.760 177.584 0.036 0.000 1.175 289 A CA 1.534 53.581 52.037 0.018 0.000 0.627 289 A CB -0.370 18.635 19.000 0.008 0.000 0.815 289 A HN 0.413 nan 8.150 nan 0.000 0.443 290 E N -0.524 119.704 120.200 0.046 0.000 2.153 290 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 290 E C 1.751 178.392 176.600 0.069 0.000 0.988 290 E CA 1.011 57.445 56.400 0.056 0.000 0.811 290 E CB -0.210 29.529 29.700 0.064 0.000 0.746 290 E HN 0.708 nan 8.360 nan 0.000 0.466 291 I N 0.691 121.312 120.570 0.084 0.000 2.353 291 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 291 I C 2.666 178.844 176.117 0.102 0.000 1.119 291 I CA 0.997 62.357 61.300 0.101 0.000 1.417 291 I CB -0.069 37.996 38.000 0.108 0.000 1.078 291 I HN 0.132 nan 8.210 nan 0.000 0.421 292 Q N 1.041 120.887 119.800 0.077 0.000 2.079 292 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 292 Q C 2.256 178.290 176.000 0.056 0.000 0.974 292 Q CA 1.661 57.505 55.803 0.069 0.000 0.840 292 Q CB -0.125 28.641 28.738 0.046 0.000 0.898 292 Q HN 0.522 nan 8.270 nan 0.000 0.430 293 A N 0.578 123.426 122.820 0.046 0.000 2.186 293 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 293 A C 1.359 178.966 177.584 0.038 0.000 1.159 293 A CA 1.472 53.531 52.037 0.036 0.000 0.680 293 A CB -0.323 18.697 19.000 0.032 0.000 0.787 293 A HN 0.530 nan 8.150 nan 0.000 0.467 294 E N -0.884 119.347 120.200 0.053 0.000 2.479 294 E HA 0.142 4.492 4.350 -0.000 0.000 0.193 294 E C -0.274 176.346 176.600 0.034 0.000 1.049 294 E CA 0.091 56.520 56.400 0.049 0.000 0.870 294 E CB 0.263 30.003 29.700 0.065 0.000 0.944 294 E HN 0.676 nan 8.360 nan 0.000 0.492 295 E N 0.000 120.219 120.200 0.031 0.000 2.725 295 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 295 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 295 E CB 0.000 29.676 29.700 -0.041 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440