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 2ce7_1_A DATA FIRST_RESID 150 DATA SEQUENCE YKPSGNKRVT FKDVGGAEEA IEELKEVVEF LKDPSKFNRI GARMPKGILL DATA SEQUENCE VGPPGTGKTL LARAVAGEAN VPFFHISGSD FVELFVGVGA ARVRDLFAQA DATA SEQUENCE KAHAPCIVFI DEIDAVGRXX XXXXXXXHDE REQTLNQLLV EMDGFDSKEG DATA SEQUENCE IIVMAATNRP DILDPALLRP GRFDKKIVVD PPDMLGRKKI LEIHTRNKPL DATA SEQUENCE AEDVNLEIIA KRTPGFVGAD LENLVNEAAL LAAREGRDKI TMKDFEEAID DATA SEQUENCE RVIXXXXXXX XLISPAEKRI IAYHEAGHAV VSTVVPNGEP VHRISIIXXX DATA SEQUENCE XXXXXXXXXX XXXXKYLVSR NELLDKLTAL LGGRAAEEVV FGDVTSGAAN DATA SEQUENCE DIERATEIAR NMVCQLGMSE ELGPLAWGKX XXXXXXXXXX XXLRNYSEEV DATA SEQUENCE ASKIDEEVKK IVTNCYERAK EIIRKYRKQL DNIVEILLEK ETIEGDELRR DATA SEQUENCE ILSE 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 150 Y HA 0.000 nan 4.550 nan 0.000 0.201 150 Y C 0.000 176.000 175.900 0.167 0.000 1.272 150 Y CA 0.000 58.144 58.100 0.073 0.000 1.940 150 Y CB 0.000 38.448 38.460 -0.019 0.000 1.050 151 K N 2.294 122.910 120.400 0.360 0.000 2.400 151 K HA 0.625 4.945 4.320 -0.000 0.000 0.246 151 K C -2.950 173.657 176.600 0.012 0.000 0.995 151 K CA -2.295 54.150 56.287 0.263 0.000 0.840 151 K CB 1.628 34.212 32.500 0.141 0.000 1.293 151 K HN 0.022 nan 8.250 nan 0.000 0.445 152 P HA -0.055 nan 4.420 nan 0.000 0.262 152 P C -0.576 176.624 177.300 -0.166 0.000 1.182 152 P CA 0.021 62.821 63.100 -0.500 0.000 0.761 152 P CB 0.626 32.163 31.700 -0.273 0.000 0.795 153 S N 2.322 117.965 115.700 -0.095 0.000 2.563 153 S HA 0.137 4.607 4.470 -0.000 0.000 0.294 153 S C 1.474 176.100 174.600 0.042 0.000 1.279 153 S CA 0.216 58.457 58.200 0.068 0.000 1.069 153 S CB -0.441 62.916 63.200 0.262 0.000 0.828 153 S HN 0.617 nan 8.310 nan 0.000 0.497 154 G N 4.650 113.474 108.800 0.041 0.000 3.371 154 G HA2 0.138 4.098 3.960 -0.000 0.000 0.248 154 G HA3 0.138 4.098 3.960 -0.000 0.000 0.248 154 G C 0.216 175.131 174.900 0.026 0.000 1.161 154 G CA -0.494 44.620 45.100 0.023 0.000 0.796 154 G HN 0.642 nan 8.290 nan 0.000 0.539 155 N N 0.791 119.517 118.700 0.045 0.000 2.463 155 N HA 0.229 4.969 4.740 -0.000 0.000 0.270 155 N C 0.068 175.581 175.510 0.005 0.000 1.205 155 N CA -0.339 52.732 53.050 0.035 0.000 0.974 155 N CB 1.023 39.550 38.487 0.067 0.000 1.197 155 N HN 0.031 nan 8.380 nan 0.000 0.504 156 K N 0.845 121.242 120.400 -0.005 0.000 2.489 156 K HA -0.054 4.266 4.320 -0.000 0.000 0.278 156 K C 0.590 177.156 176.600 -0.057 0.000 1.000 156 K CA 0.146 56.419 56.287 -0.024 0.000 1.012 156 K CB 0.699 33.190 32.500 -0.016 0.000 0.903 156 K HN 0.343 nan 8.250 nan 0.000 0.485 157 R N 2.911 123.372 120.500 -0.065 0.000 2.480 157 R HA -0.003 4.337 4.340 -0.000 0.000 0.303 157 R C -0.362 175.873 176.300 -0.109 0.000 0.985 157 R CA -0.212 55.829 56.100 -0.097 0.000 1.051 157 R CB 0.074 30.324 30.300 -0.083 0.000 0.935 157 R HN 0.426 nan 8.270 nan 0.000 0.410 158 V N 1.356 121.178 119.914 -0.153 0.000 2.769 158 V HA 0.715 4.835 4.120 -0.000 0.000 0.312 158 V C 0.103 176.084 176.094 -0.189 0.000 1.058 158 V CA -0.480 61.732 62.300 -0.147 0.000 0.952 158 V CB 1.708 33.447 31.823 -0.141 0.000 1.019 158 V HN 0.946 nan 8.190 nan 0.000 0.445 159 T N -0.407 114.050 114.554 -0.161 0.000 2.724 159 T HA 0.541 4.891 4.350 -0.000 0.000 0.274 159 T C 0.524 175.160 174.700 -0.107 0.000 0.984 159 T CA -0.478 61.481 62.100 -0.235 0.000 1.024 159 T CB 1.231 69.985 68.868 -0.191 0.000 1.320 159 T HN 0.419 nan 8.240 nan 0.000 0.555 160 F N 0.483 120.400 119.950 -0.055 0.000 2.365 160 F HA 0.126 4.653 4.527 -0.000 0.000 0.300 160 F C 2.555 178.327 175.800 -0.047 0.000 1.090 160 F CA 0.192 58.163 58.000 -0.047 0.000 1.408 160 F CB -0.154 38.828 39.000 -0.030 0.000 1.060 160 F HN 0.438 nan 8.300 nan 0.000 0.534 161 K N 0.095 120.566 120.400 0.118 0.000 2.360 161 K HA -0.158 4.162 4.320 -0.000 0.000 0.201 161 K C 0.732 177.334 176.600 0.004 0.000 1.046 161 K CA 1.062 57.376 56.287 0.044 0.000 0.940 161 K CB -0.090 32.416 32.500 0.010 0.000 0.748 161 K HN 0.240 nan 8.250 nan 0.000 0.465 162 D N -0.160 120.240 120.400 -0.000 0.000 2.349 162 D HA 0.017 4.657 4.640 -0.000 0.000 0.214 162 D C -0.466 175.809 176.300 -0.042 0.000 1.063 162 D CA 0.335 54.303 54.000 -0.053 0.000 0.847 162 D CB 0.763 41.526 40.800 -0.062 0.000 0.933 162 D HN -0.125 nan 8.370 nan 0.000 0.513 163 V N 0.933 120.857 119.914 0.016 0.000 2.407 163 V HA 0.584 4.704 4.120 -0.000 0.000 0.291 163 V C 0.549 176.649 176.094 0.010 0.000 1.018 163 V CA -0.885 61.431 62.300 0.027 0.000 0.842 163 V CB 1.763 33.628 31.823 0.069 0.000 0.996 163 V HN 0.006 nan 8.190 nan 0.000 0.426 164 G N 2.158 110.964 108.800 0.010 0.000 2.400 164 G HA2 0.560 4.520 3.960 -0.000 0.000 0.333 164 G HA3 0.560 4.520 3.960 -0.000 0.000 0.333 164 G C 0.725 175.633 174.900 0.014 0.000 1.143 164 G CA -0.094 45.012 45.100 0.009 0.000 0.914 164 G HN 1.613 nan 8.290 nan 0.000 0.480 165 G N -0.665 108.137 108.800 0.003 0.000 2.221 165 G HA2 0.184 4.144 3.960 -0.000 0.000 0.265 165 G HA3 0.184 4.144 3.960 -0.000 0.000 0.265 165 G C 0.570 175.468 174.900 -0.004 0.000 1.041 165 G CA 0.609 45.712 45.100 0.005 0.000 0.807 165 G HN 1.977 nan 8.290 nan 0.000 0.502 166 A N -0.939 121.866 122.820 -0.024 0.000 3.045 166 A HA 0.687 5.007 4.320 -0.000 0.000 0.244 166 A C 0.940 178.478 177.584 -0.077 0.000 0.917 166 A CA 0.793 52.807 52.037 -0.038 0.000 1.075 166 A CB 0.320 19.300 19.000 -0.032 0.000 1.202 166 A HN 0.289 nan 8.150 nan 0.000 0.486 167 E N 0.310 120.469 120.200 -0.068 0.000 2.150 167 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 167 E C 1.367 177.909 176.600 -0.097 0.000 0.985 167 E CA 1.752 58.097 56.400 -0.092 0.000 0.814 167 E CB 0.008 29.672 29.700 -0.060 0.000 0.752 167 E HN 0.706 nan 8.360 nan 0.000 0.466 168 E N 0.595 120.755 120.200 -0.066 0.000 2.072 168 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 168 E C 1.917 178.476 176.600 -0.069 0.000 0.985 168 E CA 1.272 57.639 56.400 -0.056 0.000 0.801 168 E CB -0.280 29.399 29.700 -0.034 0.000 0.750 168 E HN 0.299 nan 8.360 nan 0.000 0.452 169 A N 0.491 123.266 122.820 -0.075 0.000 1.968 169 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 169 A C 2.191 179.690 177.584 -0.142 0.000 1.169 169 A CA 0.718 52.712 52.037 -0.073 0.000 0.638 169 A CB -0.483 18.490 19.000 -0.045 0.000 0.812 169 A HN 0.169 nan 8.150 nan 0.000 0.446 170 I N -0.455 119.965 120.570 -0.250 0.000 2.286 170 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 170 I C 2.426 178.313 176.117 -0.383 0.000 1.115 170 I CA 1.071 62.052 61.300 -0.532 0.000 1.392 170 I CB -0.192 37.388 38.000 -0.700 0.000 1.065 170 I HN 0.246 nan 8.210 nan 0.000 0.418 171 E N 0.639 120.713 120.200 -0.210 0.000 2.110 171 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 171 E C 2.056 178.623 176.600 -0.056 0.000 0.988 171 E CA 0.975 57.308 56.400 -0.112 0.000 0.804 171 E CB -0.142 29.516 29.700 -0.071 0.000 0.745 171 E HN 0.406 nan 8.360 nan 0.000 0.458 172 E N 0.171 120.341 120.200 -0.050 0.000 2.204 172 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 172 E C 2.069 178.683 176.600 0.023 0.000 0.989 172 E CA 0.435 56.831 56.400 -0.006 0.000 0.824 172 E CB 0.027 29.726 29.700 -0.002 0.000 0.756 172 E HN 0.292 nan 8.360 nan 0.000 0.477 173 L N 0.042 121.271 121.223 0.010 0.000 2.529 173 L HA 0.039 4.379 4.340 -0.000 0.000 0.223 173 L C 2.149 179.132 176.870 0.189 0.000 1.113 173 L CA 0.192 55.094 54.840 0.103 0.000 0.861 173 L CB 0.074 42.218 42.059 0.142 0.000 1.012 173 L HN -0.064 nan 8.230 nan 0.000 0.461 174 K N 0.625 121.105 120.400 0.133 0.000 2.147 174 K HA -0.219 4.101 4.320 -0.000 0.000 0.205 174 K C 1.987 178.707 176.600 0.201 0.000 1.049 174 K CA 1.650 58.065 56.287 0.214 0.000 0.936 174 K CB 0.031 32.614 32.500 0.138 0.000 0.722 174 K HN 0.428 nan 8.250 nan 0.000 0.446 175 E N 0.723 121.024 120.200 0.170 0.000 2.150 175 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 175 E C 1.735 178.440 176.600 0.175 0.000 0.985 175 E CA 1.068 57.597 56.400 0.215 0.000 0.814 175 E CB -0.075 29.747 29.700 0.204 0.000 0.752 175 E HN -0.008 nan 8.360 nan 0.000 0.466 176 V N 1.385 121.382 119.914 0.138 0.000 2.343 176 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 176 V C 2.519 178.719 176.094 0.176 0.000 1.051 176 V CA 1.399 63.784 62.300 0.142 0.000 1.036 176 V CB -0.202 31.710 31.823 0.147 0.000 0.654 176 V HN 0.204 nan 8.190 nan 0.000 0.451 177 V N 0.035 120.052 119.914 0.172 0.000 2.343 177 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 177 V C 2.425 178.593 176.094 0.124 0.000 1.051 177 V CA 2.074 64.447 62.300 0.122 0.000 1.036 177 V CB -0.643 31.256 31.823 0.125 0.000 0.654 177 V HN 0.615 nan 8.190 nan 0.000 0.451 178 E N -0.521 119.796 120.200 0.195 0.000 2.077 178 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 178 E C 2.028 178.801 176.600 0.288 0.000 0.989 178 E CA 1.587 58.142 56.400 0.260 0.000 0.800 178 E CB -0.263 29.661 29.700 0.373 0.000 0.746 178 E HN 0.617 nan 8.360 nan 0.000 0.452 179 F N 1.447 121.350 119.950 -0.077 0.000 2.102 179 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 179 F C 1.836 177.547 175.800 -0.148 0.000 1.105 179 F CA 1.320 59.050 58.000 -0.450 0.000 1.239 179 F CB -0.244 38.228 39.000 -0.881 0.000 0.991 179 F HN -0.088 nan 8.300 nan 0.000 0.474 180 L N 0.118 121.212 121.223 -0.214 0.000 2.083 180 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 180 L C 2.418 179.186 176.870 -0.171 0.000 1.083 180 L CA 1.465 56.141 54.840 -0.273 0.000 0.752 180 L CB -0.644 41.360 42.059 -0.091 0.000 0.899 180 L HN 0.097 nan 8.230 nan 0.000 0.433 181 K N -0.814 119.548 120.400 -0.063 0.000 2.211 181 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 181 K C 0.097 176.687 176.600 -0.017 0.000 1.050 181 K CA 0.890 57.163 56.287 -0.023 0.000 0.945 181 K CB 0.119 32.634 32.500 0.024 0.000 0.732 181 K HN 0.081 nan 8.250 nan 0.000 0.451 182 D N -1.306 119.092 120.400 -0.003 0.000 2.826 182 D HA 0.110 4.749 4.640 -0.000 0.000 0.239 182 D C -2.459 173.896 176.300 0.091 0.000 1.329 182 D CA -1.404 52.620 54.000 0.040 0.000 0.854 182 D CB 0.946 41.801 40.800 0.091 0.000 1.494 182 D HN -0.240 nan 8.370 nan 0.000 0.540 183 P HA -0.144 nan 4.420 nan 0.000 0.219 183 P C 1.494 178.947 177.300 0.255 0.000 1.146 183 P CA 1.122 64.188 63.100 -0.057 0.000 0.808 183 P CB 0.179 31.707 31.700 -0.287 0.000 0.779 184 S N -0.905 114.893 115.700 0.164 0.000 2.423 184 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 184 S C 1.875 176.584 174.600 0.181 0.000 1.014 184 S CA 0.824 59.116 58.200 0.153 0.000 0.965 184 S CB -0.774 62.479 63.200 0.087 0.000 0.785 184 S HN -0.021 nan 8.310 nan 0.000 0.495 185 K N 0.808 121.340 120.400 0.221 0.000 2.103 185 K HA 0.022 4.342 4.320 -0.000 0.000 0.207 185 K C 1.539 178.168 176.600 0.048 0.000 1.048 185 K CA 1.223 57.581 56.287 0.118 0.000 0.930 185 K CB -0.665 31.889 32.500 0.090 0.000 0.716 185 K HN 0.557 nan 8.250 nan 0.000 0.444 186 F N 1.529 121.569 119.950 0.150 0.000 2.179 186 F HA 0.001 4.528 4.527 -0.000 0.000 0.292 186 F C 2.041 177.908 175.800 0.112 0.000 1.089 186 F CA 0.541 58.623 58.000 0.137 0.000 1.295 186 F CB -0.792 38.334 39.000 0.210 0.000 1.041 186 F HN 0.003 nan 8.300 nan 0.000 0.487 187 N N 1.009 119.926 118.700 0.362 0.000 2.094 187 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 187 N C 1.735 177.328 175.510 0.137 0.000 1.023 187 N CA 1.654 54.840 53.050 0.226 0.000 0.857 187 N CB -0.514 38.092 38.487 0.199 0.000 1.013 187 N HN 0.361 nan 8.380 nan 0.000 0.426 188 R N 0.861 121.428 120.500 0.112 0.000 2.193 188 R HA 0.123 4.463 4.340 -0.000 0.000 0.213 188 R C 1.777 178.104 176.300 0.043 0.000 1.055 188 R CA 0.885 57.025 56.100 0.066 0.000 0.995 188 R CB -0.548 29.782 30.300 0.051 0.000 0.893 188 R HN 0.423 nan 8.270 nan 0.000 0.459 189 I N -3.451 117.143 120.570 0.040 0.000 4.025 189 I HA 0.544 4.714 4.170 -0.000 0.000 0.336 189 I C 0.572 176.706 176.117 0.029 0.000 1.390 189 I CA 0.044 61.354 61.300 0.017 0.000 1.099 189 I CB 0.656 38.646 38.000 -0.017 0.000 1.049 189 I HN 0.218 nan 8.210 nan 0.000 0.394 190 G N 2.049 110.882 108.800 0.056 0.000 2.160 190 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.251 190 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.251 190 G C 0.430 175.367 174.900 0.062 0.000 1.008 190 G CA 0.059 45.192 45.100 0.055 0.000 0.724 190 G HN 0.931 nan 8.290 nan 0.000 0.514 191 A N 0.483 123.361 122.820 0.096 0.000 2.475 191 A HA 0.600 4.920 4.320 -0.000 0.000 0.293 191 A C 0.933 178.596 177.584 0.132 0.000 1.252 191 A CA 0.654 52.766 52.037 0.125 0.000 0.920 191 A CB -0.136 18.965 19.000 0.168 0.000 1.125 191 A HN 1.307 nan 8.150 nan 0.000 0.528 192 R N 3.415 123.940 120.500 0.042 0.000 2.308 192 R HA 0.569 4.909 4.340 -0.000 0.000 0.305 192 R C -0.366 175.865 176.300 -0.116 0.000 1.053 192 R CA -0.444 55.637 56.100 -0.032 0.000 0.957 192 R CB 0.596 30.877 30.300 -0.032 0.000 1.022 192 R HN 0.457 nan 8.270 nan 0.000 0.461 193 M N 3.791 123.219 119.600 -0.286 0.000 2.444 193 M HA 0.415 4.895 4.480 -0.000 0.000 0.319 193 M C -2.034 174.125 176.300 -0.235 0.000 1.183 193 M CA -2.787 52.267 55.300 -0.409 0.000 1.032 193 M CB 1.027 33.000 32.600 -1.044 0.000 1.569 193 M HN 0.681 nan 8.290 nan 0.000 0.468 194 P HA 0.224 nan 4.420 nan 0.000 0.275 194 P C -0.316 176.955 177.300 -0.049 0.000 1.228 194 P CA -0.086 62.959 63.100 -0.091 0.000 0.786 194 P CB 1.062 32.736 31.700 -0.044 0.000 0.927 195 K N 0.666 121.027 120.400 -0.066 0.000 2.186 195 K HA 0.152 4.472 4.320 -0.000 0.000 0.202 195 K C 1.179 177.792 176.600 0.022 0.000 1.052 195 K CA 0.747 57.055 56.287 0.035 0.000 0.965 195 K CB 0.064 32.418 32.500 -0.243 0.000 0.746 195 K HN 0.621 nan 8.250 nan 0.000 0.457 196 G N 1.034 109.729 108.800 -0.175 0.000 2.643 196 G HA2 0.596 4.556 3.960 -0.000 0.000 0.305 196 G HA3 0.596 4.556 3.960 -0.000 0.000 0.305 196 G C -1.129 173.835 174.900 0.106 0.000 1.387 196 G CA -0.596 44.321 45.100 -0.306 0.000 0.982 196 G HN -0.010 nan 8.290 nan 0.000 0.501 197 I N 2.116 122.878 120.570 0.320 0.000 2.418 197 I HA 0.289 4.459 4.170 -0.000 0.000 0.287 197 I C -0.860 175.460 176.117 0.338 0.000 1.008 197 I CA -0.811 60.661 61.300 0.286 0.000 1.104 197 I CB 2.166 40.283 38.000 0.194 0.000 1.264 197 I HN 0.245 nan 8.210 nan 0.000 0.438 198 L N 7.828 129.203 121.223 0.254 0.000 2.264 198 L HA 0.496 4.836 4.340 -0.000 0.000 0.289 198 L C -0.730 176.201 176.870 0.103 0.000 1.044 198 L CA -0.077 54.839 54.840 0.127 0.000 0.807 198 L CB 0.863 42.953 42.059 0.052 0.000 1.192 198 L HN 0.440 nan 8.230 nan 0.000 0.425 199 L N 6.156 127.444 121.223 0.108 0.000 2.264 199 L HA 0.542 4.882 4.340 -0.000 0.000 0.289 199 L C -0.662 176.247 176.870 0.065 0.000 1.044 199 L CA -0.723 54.176 54.840 0.098 0.000 0.807 199 L CB 1.415 43.555 42.059 0.135 0.000 1.192 199 L HN 0.296 nan 8.230 nan 0.000 0.425 200 V N 2.385 122.327 119.914 0.047 0.000 2.495 200 V HA 0.957 5.077 4.120 -0.000 0.000 0.298 200 V C 0.355 176.468 176.094 0.031 0.000 1.031 200 V CA -0.340 61.978 62.300 0.031 0.000 0.871 200 V CB 1.484 33.319 31.823 0.019 0.000 0.988 200 V HN 0.983 nan 8.190 nan 0.000 0.432 201 G N 5.197 114.015 108.800 0.030 0.000 2.325 201 G HA2 0.470 4.430 3.960 -0.000 0.000 0.297 201 G HA3 0.470 4.430 3.960 -0.000 0.000 0.297 201 G C -3.571 171.346 174.900 0.029 0.000 1.448 201 G CA -0.821 44.297 45.100 0.029 0.000 0.838 201 G HN 0.482 nan 8.290 nan 0.000 0.579 202 P HA 0.270 nan 4.420 nan 0.000 0.270 202 P C -2.377 174.940 177.300 0.028 0.000 1.223 202 P CA -0.952 62.161 63.100 0.022 0.000 0.785 202 P CB -0.056 31.654 31.700 0.017 0.000 0.923 203 P HA 0.009 nan 4.420 nan 0.000 0.266 203 P C 0.815 178.131 177.300 0.026 0.000 1.195 203 P CA 0.982 64.100 63.100 0.031 0.000 0.768 203 P CB 0.017 31.731 31.700 0.022 0.000 0.838 204 G N 2.298 111.121 108.800 0.037 0.000 2.148 204 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 204 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 204 G C 0.655 175.578 174.900 0.039 0.000 0.981 204 G CA 0.589 45.708 45.100 0.031 0.000 0.670 204 G HN 0.675 nan 8.290 nan 0.000 0.528 205 T N -2.488 112.092 114.554 0.044 0.000 3.081 205 T HA 0.463 4.813 4.350 -0.000 0.000 0.250 205 T C 2.018 176.747 174.700 0.048 0.000 1.100 205 T CA 1.298 63.425 62.100 0.046 0.000 1.038 205 T CB 0.638 69.530 68.868 0.040 0.000 0.962 205 T HN 2.124 nan 8.240 nan 0.000 0.516 206 G N 1.550 110.379 108.800 0.048 0.000 2.135 206 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.183 206 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.183 206 G C 0.649 175.558 174.900 0.016 0.000 1.004 206 G CA 0.158 45.280 45.100 0.036 0.000 0.677 206 G HN 0.491 nan 8.290 nan 0.000 0.512 207 K N -0.292 120.130 120.400 0.036 0.000 2.002 207 K HA -0.057 4.263 4.320 -0.000 0.000 0.209 207 K C 2.638 179.198 176.600 -0.066 0.000 1.048 207 K CA 2.025 58.340 56.287 0.046 0.000 0.930 207 K CB -0.300 32.274 32.500 0.124 0.000 0.714 207 K HN 0.336 nan 8.250 nan 0.000 0.438 208 T N 1.903 116.405 114.554 -0.087 0.000 2.737 208 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 208 T C 1.765 176.246 174.700 -0.365 0.000 1.038 208 T CA 1.001 62.870 62.100 -0.384 0.000 1.144 208 T CB -0.273 68.556 68.868 -0.064 0.000 0.866 208 T HN 0.066 nan 8.240 nan 0.000 0.434 209 L N 1.030 122.156 121.223 -0.162 0.000 2.013 209 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 209 L C 2.224 179.007 176.870 -0.147 0.000 1.073 209 L CA 1.611 56.372 54.840 -0.131 0.000 0.753 209 L CB -0.771 41.272 42.059 -0.028 0.000 0.890 209 L HN 0.251 nan 8.230 nan 0.000 0.432 210 L N -0.987 120.182 121.223 -0.091 0.000 2.012 210 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 210 L C 2.656 179.482 176.870 -0.073 0.000 1.073 210 L CA 1.456 56.286 54.840 -0.016 0.000 0.748 210 L CB -0.845 41.222 42.059 0.014 0.000 0.891 210 L HN 0.427 nan 8.230 nan 0.000 0.431 211 A N 0.017 122.709 122.820 -0.214 0.000 1.883 211 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 211 A C 2.319 179.667 177.584 -0.392 0.000 1.186 211 A CA 1.791 53.704 52.037 -0.207 0.000 0.624 211 A CB -0.536 18.186 19.000 -0.464 0.000 0.822 211 A HN 0.348 nan 8.150 nan 0.000 0.444 212 R N -0.553 119.492 120.500 -0.759 0.000 2.096 212 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 212 R C 2.433 178.396 176.300 -0.561 0.000 1.127 212 R CA 1.245 56.704 56.100 -1.068 0.000 0.968 212 R CB -0.473 29.351 30.300 -0.794 0.000 0.861 212 R HN 0.521 nan 8.270 nan 0.000 0.440 213 A N 0.607 123.225 122.820 -0.337 0.000 1.930 213 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 213 A C 2.335 179.664 177.584 -0.425 0.000 1.175 213 A CA 1.177 53.035 52.037 -0.298 0.000 0.627 213 A CB -0.432 18.520 19.000 -0.079 0.000 0.815 213 A HN 0.111 nan 8.150 nan 0.000 0.443 214 V N -0.080 119.695 119.914 -0.232 0.000 2.287 214 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 214 V C 3.074 179.065 176.094 -0.173 0.000 1.053 214 V CA 2.095 64.299 62.300 -0.159 0.000 1.027 214 V CB -1.235 30.621 31.823 0.055 0.000 0.646 214 V HN 0.619 nan 8.190 nan 0.000 0.447 215 A N 0.313 123.049 122.820 -0.140 0.000 1.902 215 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 215 A C 2.414 179.909 177.584 -0.149 0.000 1.181 215 A CA 1.994 53.980 52.037 -0.086 0.000 0.623 215 A CB -1.239 17.758 19.000 -0.005 0.000 0.818 215 A HN 0.539 nan 8.150 nan 0.000 0.443 216 G N -0.705 107.957 108.800 -0.230 0.000 2.402 216 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 216 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 216 G C 1.449 176.219 174.900 -0.216 0.000 1.162 216 G CA 1.265 46.240 45.100 -0.208 0.000 0.777 216 G HN 0.531 nan 8.290 nan 0.000 0.539 217 E N 0.860 120.870 120.200 -0.318 0.000 2.085 217 E HA -0.007 4.343 4.350 -0.000 0.000 0.194 217 E C 2.603 179.089 176.600 -0.190 0.000 0.994 217 E CA 1.445 57.638 56.400 -0.344 0.000 0.801 217 E CB -0.421 28.872 29.700 -0.679 0.000 0.743 217 E HN 0.315 nan 8.360 nan 0.000 0.453 218 A N -0.015 122.716 122.820 -0.149 0.000 2.169 218 A HA 0.046 4.366 4.320 -0.000 0.000 0.212 218 A C 0.752 178.294 177.584 -0.070 0.000 1.153 218 A CA 0.792 52.780 52.037 -0.081 0.000 0.756 218 A CB -0.413 18.553 19.000 -0.055 0.000 0.813 218 A HN 0.421 nan 8.150 nan 0.000 0.471 219 N N -1.727 116.922 118.700 -0.084 0.000 2.726 219 N HA -0.140 4.600 4.740 -0.000 0.000 0.253 219 N C -0.916 174.564 175.510 -0.050 0.000 1.059 219 N CA 0.844 53.853 53.050 -0.067 0.000 0.701 219 N CB -1.454 36.999 38.487 -0.057 0.000 0.899 219 N HN 0.339 nan 8.380 nan 0.000 0.548 220 V N 0.880 120.770 119.914 -0.041 0.000 3.007 220 V HA 0.733 4.853 4.120 -0.000 0.000 0.311 220 V C -2.058 174.038 176.094 0.003 0.000 1.120 220 V CA -1.619 60.670 62.300 -0.019 0.000 0.980 220 V CB 2.174 33.987 31.823 -0.016 0.000 1.033 220 V HN 0.186 nan 8.190 nan 0.000 0.429 221 P HA 0.281 nan 4.420 nan 0.000 0.272 221 P C -1.577 175.736 177.300 0.022 0.000 1.240 221 P CA 0.023 63.102 63.100 -0.035 0.000 0.791 221 P CB 0.305 31.959 31.700 -0.077 0.000 0.978 222 F N 1.675 121.472 119.950 -0.256 0.000 2.539 222 F HA 0.502 5.029 4.527 0.000 0.000 0.328 222 F C -1.528 174.115 175.800 -0.261 0.000 1.148 222 F CA -1.020 56.890 58.000 -0.151 0.000 0.940 222 F CB 0.641 39.589 39.000 -0.087 0.000 1.194 222 F HN 0.067 nan 8.300 nan 0.000 0.438 223 F N 5.384 125.076 119.950 -0.430 0.000 2.385 223 F HA 0.289 4.816 4.527 -0.000 0.000 0.360 223 F C 0.032 175.517 175.800 -0.524 0.000 1.122 223 F CA -0.499 57.288 58.000 -0.355 0.000 1.090 223 F CB 0.821 39.636 39.000 -0.308 0.000 1.150 223 F HN 0.495 nan 8.300 nan 0.000 0.472 224 H N 4.797 123.731 119.070 -0.227 0.000 2.581 224 H HA 0.516 5.072 4.556 -0.000 0.000 0.308 224 H C -0.834 174.535 175.328 0.068 0.000 1.040 224 H CA -0.786 55.224 56.048 -0.064 0.000 1.231 224 H CB 0.531 30.401 29.762 0.179 0.000 1.396 224 H HN 0.382 nan 8.280 nan 0.000 0.467 225 I N 2.855 123.623 120.570 0.330 0.000 2.797 225 I HA 0.213 4.383 4.170 -0.000 0.000 0.307 225 I C 0.111 176.373 176.117 0.240 0.000 1.033 225 I CA -0.718 60.734 61.300 0.254 0.000 1.071 225 I CB 1.721 39.781 38.000 0.100 0.000 1.255 225 I HN 0.473 nan 8.210 nan 0.000 0.445 226 S N 1.294 117.142 115.700 0.247 0.000 2.473 226 S HA 0.566 5.036 4.470 -0.000 0.000 0.307 226 S C 0.990 175.698 174.600 0.180 0.000 1.094 226 S CA -0.232 58.068 58.200 0.166 0.000 1.070 226 S CB 1.487 64.783 63.200 0.160 0.000 1.019 226 S HN 0.878 nan 8.310 nan 0.000 0.480 227 G N 2.398 111.195 108.800 -0.006 0.000 2.448 227 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 227 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 227 G C 1.446 176.419 174.900 0.121 0.000 1.127 227 G CA 1.054 46.099 45.100 -0.090 0.000 0.766 227 G HN 1.015 nan 8.290 nan 0.000 0.552 228 S N 0.091 115.870 115.700 0.133 0.000 2.607 228 S HA 0.017 4.487 4.470 -0.000 0.000 0.224 228 S C 1.401 176.105 174.600 0.173 0.000 0.969 228 S CA 1.013 59.290 58.200 0.128 0.000 0.927 228 S CB 0.020 63.269 63.200 0.081 0.000 0.772 228 S HN 0.256 nan 8.310 nan 0.000 0.533 229 D N 0.827 121.400 120.400 0.288 0.000 2.249 229 D HA 0.117 4.757 4.640 -0.000 0.000 0.205 229 D C 0.981 177.347 176.300 0.110 0.000 0.962 229 D CA 0.706 54.809 54.000 0.171 0.000 0.860 229 D CB -0.205 40.670 40.800 0.124 0.000 0.955 229 D HN 0.480 nan 8.370 nan 0.000 0.505 230 F N 1.015 120.988 119.950 0.038 0.000 2.335 230 F HA 0.033 4.560 4.527 -0.000 0.000 0.296 230 F C 1.312 177.128 175.800 0.025 0.000 1.091 230 F CA -0.137 57.886 58.000 0.039 0.000 1.399 230 F CB -0.721 38.302 39.000 0.038 0.000 1.067 230 F HN -0.318 nan 8.300 nan 0.000 0.520 231 V N 1.524 121.568 119.914 0.216 0.000 2.928 231 V HA -0.082 4.038 4.120 -0.000 0.000 0.307 231 V C 1.039 177.178 176.094 0.075 0.000 1.105 231 V CA 0.269 62.636 62.300 0.111 0.000 1.223 231 V CB 0.519 32.390 31.823 0.080 0.000 0.930 231 V HN 0.411 nan 8.190 nan 0.000 0.499 232 E N 0.153 120.383 120.200 0.050 0.000 4.129 232 E HA -0.193 4.157 4.350 -0.000 0.000 0.354 232 E C -0.209 176.418 176.600 0.045 0.000 0.673 232 E CA 0.646 57.068 56.400 0.038 0.000 1.347 232 E CB -1.189 28.531 29.700 0.033 0.000 1.722 232 E HN 0.622 nan 8.360 nan 0.000 0.410 233 L N 0.456 121.707 121.223 0.048 0.000 2.418 233 L HA 0.359 4.699 4.340 -0.000 0.000 0.265 233 L C 1.366 178.297 176.870 0.102 0.000 1.143 233 L CA -0.453 54.423 54.840 0.060 0.000 0.809 233 L CB 0.246 42.322 42.059 0.030 0.000 1.124 233 L HN -0.020 nan 8.230 nan 0.000 0.456 234 F N 1.055 120.992 119.950 -0.021 0.000 2.527 234 F HA 0.053 4.580 4.527 -0.000 0.000 0.316 234 F C 0.463 176.258 175.800 -0.008 0.000 1.258 234 F CA -0.341 57.649 58.000 -0.016 0.000 1.314 234 F CB 0.740 39.728 39.000 -0.020 0.000 1.200 234 F HN -0.006 nan 8.300 nan 0.000 0.577 235 V N 4.094 123.360 119.914 -1.080 0.000 2.450 235 V HA 0.244 4.364 4.120 -0.000 0.000 0.281 235 V C 0.860 176.739 176.094 -0.359 0.000 1.019 235 V CA 1.432 63.323 62.300 -0.681 0.000 1.062 235 V CB -0.096 31.255 31.823 -0.788 0.000 0.979 235 V HN 1.098 nan 8.190 nan 0.000 0.477 236 G N 4.151 112.862 108.800 -0.147 0.000 2.284 236 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.230 236 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.230 236 G C 0.748 175.660 174.900 0.019 0.000 1.021 236 G CA 0.229 45.303 45.100 -0.044 0.000 0.619 236 G HN 0.573 nan 8.290 nan 0.000 0.510 237 V N 1.746 121.684 119.914 0.040 0.000 2.392 237 V HA 0.004 4.124 4.120 -0.000 0.000 0.249 237 V C 3.043 179.160 176.094 0.039 0.000 1.059 237 V CA 3.246 65.583 62.300 0.062 0.000 1.051 237 V CB -1.049 30.830 31.823 0.094 0.000 0.658 237 V HN 0.786 nan 8.190 nan 0.000 0.455 238 G N -0.546 108.287 108.800 0.055 0.000 2.404 238 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.215 238 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.215 238 G C 1.787 176.810 174.900 0.206 0.000 1.174 238 G CA 0.984 46.162 45.100 0.131 0.000 0.780 238 G HN 0.600 nan 8.290 nan 0.000 0.537 239 A N 1.316 124.217 122.820 0.136 0.000 1.877 239 A HA 0.221 4.541 4.320 -0.000 0.000 0.216 239 A C 2.830 180.490 177.584 0.126 0.000 1.186 239 A CA 2.398 54.508 52.037 0.121 0.000 0.620 239 A CB -0.905 18.134 19.000 0.065 0.000 0.822 239 A HN 0.845 nan 8.150 nan 0.000 0.443 240 A N -0.481 122.399 122.820 0.099 0.000 1.978 240 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 240 A C 2.227 179.893 177.584 0.136 0.000 1.170 240 A CA 1.468 53.561 52.037 0.094 0.000 0.636 240 A CB -0.447 18.593 19.000 0.067 0.000 0.810 240 A HN 0.478 nan 8.150 nan 0.000 0.448 241 R N -0.537 120.062 120.500 0.165 0.000 2.092 241 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 241 R C 2.062 178.573 176.300 0.352 0.000 1.119 241 R CA 1.459 57.726 56.100 0.278 0.000 0.970 241 R CB -0.865 29.523 30.300 0.148 0.000 0.864 241 R HN 0.462 nan 8.270 nan 0.000 0.440 242 V N 1.084 121.202 119.914 0.341 0.000 2.358 242 V HA -0.184 3.935 4.120 -0.000 0.000 0.246 242 V C 2.499 178.763 176.094 0.283 0.000 1.047 242 V CA 1.454 63.947 62.300 0.322 0.000 1.035 242 V CB -0.529 31.468 31.823 0.289 0.000 0.658 242 V HN 0.258 nan 8.190 nan 0.000 0.452 243 R N 0.265 120.879 120.500 0.192 0.000 2.094 243 R HA -0.254 4.085 4.340 -0.000 0.000 0.239 243 R C 2.221 178.608 176.300 0.145 0.000 1.137 243 R CA 2.346 58.533 56.100 0.145 0.000 0.943 243 R CB -0.592 29.764 30.300 0.094 0.000 0.850 243 R HN 0.635 nan 8.270 nan 0.000 0.433 244 D N 0.307 120.792 120.400 0.141 0.000 2.144 244 D HA -0.172 4.467 4.640 -0.000 0.000 0.199 244 D C 1.829 178.157 176.300 0.045 0.000 0.984 244 D CA 0.707 54.780 54.000 0.121 0.000 0.834 244 D CB 0.013 40.920 40.800 0.179 0.000 0.955 244 D HN 0.063 nan 8.370 nan 0.000 0.465 245 L N -0.682 120.518 121.223 -0.037 0.000 2.083 245 L HA -0.030 4.310 4.340 -0.000 0.000 0.209 245 L C 1.698 178.235 176.870 -0.554 0.000 1.083 245 L CA 1.665 56.226 54.840 -0.466 0.000 0.752 245 L CB -0.780 40.842 42.059 -0.728 0.000 0.899 245 L HN 0.079 nan 8.230 nan 0.000 0.433 246 F N -0.565 119.234 119.950 -0.253 0.000 2.416 246 F HA 0.104 4.631 4.527 -0.000 0.000 0.296 246 F C 2.421 178.098 175.800 -0.205 0.000 1.099 246 F CA 0.849 58.707 58.000 -0.237 0.000 1.427 246 F CB -0.709 38.218 39.000 -0.122 0.000 1.079 246 F HN 0.167 nan 8.300 nan 0.000 0.536 247 A N -0.484 122.338 122.820 0.003 0.000 1.933 247 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 247 A C 2.158 179.672 177.584 -0.117 0.000 1.175 247 A CA 1.299 53.324 52.037 -0.019 0.000 0.628 247 A CB -0.410 18.598 19.000 0.013 0.000 0.814 247 A HN 0.237 nan 8.150 nan 0.000 0.444 248 Q N -0.656 118.983 119.800 -0.268 0.000 2.187 248 Q HA 0.053 4.393 4.340 -0.000 0.000 0.199 248 Q C 2.348 177.974 176.000 -0.622 0.000 0.957 248 Q CA 1.390 56.931 55.803 -0.437 0.000 0.857 248 Q CB -0.692 27.732 28.738 -0.523 0.000 0.929 248 Q HN 0.643 nan 8.270 nan 0.000 0.453 249 A N 1.192 123.570 122.820 -0.736 0.000 1.969 249 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 249 A C 2.031 179.501 177.584 -0.191 0.000 1.169 249 A CA 1.351 53.034 52.037 -0.589 0.000 0.635 249 A CB -0.198 18.384 19.000 -0.696 0.000 0.810 249 A HN 0.248 nan 8.150 nan 0.000 0.445 250 K N -0.220 120.101 120.400 -0.132 0.000 2.103 250 K HA 0.064 4.384 4.320 -0.000 0.000 0.204 250 K C 2.192 178.828 176.600 0.060 0.000 1.052 250 K CA 0.932 57.209 56.287 -0.016 0.000 0.945 250 K CB -0.271 32.240 32.500 0.019 0.000 0.722 250 K HN 0.399 nan 8.250 nan 0.000 0.443 251 A N 0.970 123.850 122.820 0.100 0.000 2.019 251 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 251 A C 1.043 178.843 177.584 0.361 0.000 1.164 251 A CA 1.491 53.669 52.037 0.235 0.000 0.644 251 A CB -0.393 18.787 19.000 0.300 0.000 0.805 251 A HN 0.273 nan 8.150 nan 0.000 0.449 252 H N -1.399 117.711 119.070 0.066 0.000 2.672 252 H HA 0.563 5.119 4.556 -0.000 0.000 0.277 252 H C 0.810 176.183 175.328 0.075 0.000 1.074 252 H CA -0.565 55.552 56.048 0.115 0.000 1.173 252 H CB -0.255 29.681 29.762 0.291 0.000 1.558 252 H HN 0.477 nan 8.280 nan 0.000 0.539 253 A N 1.778 124.680 122.820 0.136 0.000 2.466 253 A HA 0.346 4.666 4.320 -0.000 0.000 0.238 253 A C -1.836 175.756 177.584 0.013 0.000 1.074 253 A CA -0.929 51.138 52.037 0.051 0.000 0.774 253 A CB -0.066 18.941 19.000 0.011 0.000 1.015 253 A HN 0.086 nan 8.150 nan 0.000 0.498 254 P HA 0.431 nan 4.420 nan 0.000 0.271 254 P C -0.412 176.886 177.300 -0.002 0.000 1.218 254 P CA -0.137 62.925 63.100 -0.063 0.000 0.780 254 P CB 0.371 31.981 31.700 -0.149 0.000 0.901 255 C N 0.451 119.759 119.300 0.013 0.000 3.295 255 C HA 0.648 5.108 4.460 -0.000 0.000 0.341 255 C C -1.141 173.898 174.990 0.081 0.000 1.418 255 C CA -0.961 58.107 59.018 0.083 0.000 1.240 255 C CB 0.191 28.058 27.740 0.211 0.000 1.562 255 C HN 0.451 nan 8.230 nan 0.000 0.457 256 I N 1.700 122.356 120.570 0.143 0.000 2.354 256 I HA 0.557 4.727 4.170 -0.000 0.000 0.292 256 I C -0.459 175.704 176.117 0.077 0.000 0.989 256 I CA -0.515 60.875 61.300 0.150 0.000 1.188 256 I CB 1.880 40.056 38.000 0.294 0.000 1.342 256 I HN 0.601 nan 8.210 nan 0.000 0.457 257 V N 7.102 127.008 119.914 -0.013 0.000 2.370 257 V HA 0.319 4.439 4.120 -0.000 0.000 0.283 257 V C -0.596 175.471 176.094 -0.045 0.000 1.023 257 V CA -0.606 61.617 62.300 -0.128 0.000 0.857 257 V CB 1.227 32.837 31.823 -0.355 0.000 0.985 257 V HN 0.428 nan 8.190 nan 0.000 0.443 258 F N 6.728 126.488 119.950 -0.315 0.000 2.467 258 F HA 0.711 5.238 4.527 0.000 0.000 0.336 258 F C -0.398 175.314 175.800 -0.146 0.000 1.123 258 F CA -1.037 56.838 58.000 -0.208 0.000 0.964 258 F CB 1.283 40.125 39.000 -0.263 0.000 1.136 258 F HN 0.369 nan 8.300 nan 0.000 0.447 259 I N 5.834 125.888 120.570 -0.861 0.000 2.405 259 I HA 0.203 4.373 4.170 -0.000 0.000 0.280 259 I C -0.463 175.055 176.117 -0.999 0.000 1.027 259 I CA -0.700 60.162 61.300 -0.730 0.000 1.161 259 I CB 0.775 38.538 38.000 -0.395 0.000 1.300 259 I HN 0.492 nan 8.210 nan 0.000 0.463 260 D N 4.761 124.614 120.400 -0.912 0.000 2.357 260 D HA 0.008 4.648 4.640 -0.000 0.000 0.242 260 D C 0.676 176.853 176.300 -0.204 0.000 1.153 260 D CA 0.425 54.164 54.000 -0.434 0.000 0.918 260 D CB 0.780 41.611 40.800 0.053 0.000 1.181 260 D HN 0.576 nan 8.370 nan 0.000 0.435 261 E N 0.811 120.951 120.200 -0.099 0.000 2.269 261 E HA -0.261 4.089 4.350 -0.000 0.000 0.223 261 E C 1.013 177.538 176.600 -0.125 0.000 1.244 261 E CA 0.116 56.476 56.400 -0.066 0.000 0.713 261 E CB -1.155 28.540 29.700 -0.008 0.000 1.178 261 E HN 0.549 nan 8.360 nan 0.000 0.370 262 I N 0.381 120.835 120.570 -0.194 0.000 2.454 262 I HA -0.258 3.912 4.170 -0.000 0.000 0.254 262 I C 1.937 177.944 176.117 -0.183 0.000 1.156 262 I CA 1.879 63.031 61.300 -0.247 0.000 1.433 262 I CB -0.127 37.659 38.000 -0.356 0.000 1.082 262 I HN 0.420 nan 8.210 nan 0.000 0.432 263 D N 1.406 121.727 120.400 -0.131 0.000 2.221 263 D HA -0.237 4.403 4.640 -0.000 0.000 0.204 263 D C 1.933 178.196 176.300 -0.063 0.000 0.982 263 D CA 1.236 55.183 54.000 -0.088 0.000 0.857 263 D CB -0.260 40.504 40.800 -0.059 0.000 0.934 263 D HN 0.477 nan 8.370 nan 0.000 0.475 264 A N 0.729 123.513 122.820 -0.059 0.000 2.067 264 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 264 A C 2.316 179.884 177.584 -0.026 0.000 1.158 264 A CA 1.312 53.334 52.037 -0.025 0.000 0.661 264 A CB -0.258 18.741 19.000 -0.002 0.000 0.801 264 A HN 0.275 nan 8.150 nan 0.000 0.452 265 V N -1.764 118.105 119.914 -0.075 0.000 3.484 265 V HA 0.318 4.438 4.120 -0.000 0.000 0.252 265 V C 1.582 177.633 176.094 -0.072 0.000 1.282 265 V CA 1.116 63.369 62.300 -0.078 0.000 1.104 265 V CB 0.338 32.048 31.823 -0.189 0.000 0.868 265 V HN 0.435 nan 8.190 nan 0.000 0.457 266 G N 0.942 109.686 108.800 -0.093 0.000 3.562 266 G HA2 0.236 4.196 3.960 -0.000 0.000 0.279 266 G HA3 0.236 4.196 3.960 -0.000 0.000 0.279 266 G C 0.477 175.347 174.900 -0.050 0.000 1.314 266 G CA -0.321 44.732 45.100 -0.080 0.000 1.189 266 G HN 0.413 nan 8.290 nan 0.000 0.562 278 D N 0.370 120.742 120.400 -0.047 0.000 2.199 278 D HA -0.085 4.555 4.640 -0.000 0.000 0.080 278 D C 1.272 177.549 176.300 -0.039 0.000 1.443 278 D CA 0.074 54.035 54.000 -0.066 0.000 1.224 278 D CB 0.175 40.889 40.800 -0.143 0.000 2.664 278 D HN 0.150 nan 8.370 nan 0.000 0.198 279 E N 0.229 120.400 120.200 -0.049 0.000 2.358 279 E HA 0.102 4.452 4.350 -0.000 0.000 0.195 279 E C 1.952 178.554 176.600 0.002 0.000 1.010 279 E CA 0.772 57.152 56.400 -0.032 0.000 0.856 279 E CB 0.097 29.770 29.700 -0.045 0.000 0.795 279 E HN 0.241 nan 8.360 nan 0.000 0.504 280 R N 0.244 120.747 120.500 0.006 0.000 2.075 280 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 280 R C 1.959 178.272 176.300 0.020 0.000 1.126 280 R CA 1.370 57.485 56.100 0.024 0.000 0.963 280 R CB 0.015 30.328 30.300 0.021 0.000 0.858 280 R HN 0.153 nan 8.270 nan 0.000 0.435 281 E N 0.526 120.736 120.200 0.016 0.000 2.035 281 E HA -0.321 4.029 4.350 -0.000 0.000 0.204 281 E C 1.975 178.582 176.600 0.011 0.000 1.025 281 E CA 1.633 58.041 56.400 0.014 0.000 0.835 281 E CB -0.246 29.463 29.700 0.015 0.000 0.764 281 E HN 0.497 nan 8.360 nan 0.000 0.457 282 Q N -0.228 119.577 119.800 0.008 0.000 2.045 282 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 282 Q C 2.289 178.305 176.000 0.026 0.000 0.991 282 Q CA 2.246 58.054 55.803 0.009 0.000 0.851 282 Q CB -0.186 28.552 28.738 -0.001 0.000 0.911 282 Q HN 0.303 nan 8.270 nan 0.000 0.418 283 T N 1.436 116.018 114.554 0.046 0.000 2.708 283 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 283 T C 1.759 176.486 174.700 0.045 0.000 1.037 283 T CA 1.123 63.273 62.100 0.084 0.000 1.146 283 T CB -0.316 68.636 68.868 0.141 0.000 0.865 283 T HN 0.146 nan 8.240 nan 0.000 0.435 284 L N 1.950 123.184 121.223 0.019 0.000 2.046 284 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 284 L C 1.909 178.780 176.870 0.000 0.000 1.077 284 L CA 1.652 56.492 54.840 -0.001 0.000 0.747 284 L CB -0.862 41.195 42.059 -0.004 0.000 0.896 284 L HN 0.078 nan 8.230 nan 0.000 0.432 285 N N -0.474 118.226 118.700 0.001 0.000 2.166 285 N HA -0.218 4.522 4.740 -0.000 0.000 0.186 285 N C 1.837 177.335 175.510 -0.019 0.000 1.019 285 N CA 1.273 54.318 53.050 -0.008 0.000 0.856 285 N CB -0.251 38.232 38.487 -0.006 0.000 0.993 285 N HN 0.461 nan 8.380 nan 0.000 0.426 286 Q N 1.018 120.814 119.800 -0.006 0.000 2.084 286 Q HA 0.029 4.369 4.340 -0.000 0.000 0.202 286 Q C 2.077 178.043 176.000 -0.056 0.000 0.978 286 Q CA 0.862 56.655 55.803 -0.017 0.000 0.844 286 Q CB -0.450 28.303 28.738 0.026 0.000 0.898 286 Q HN 0.348 nan 8.270 nan 0.000 0.426 287 L N -0.249 120.957 121.223 -0.028 0.000 1.997 287 L HA -0.259 4.081 4.340 -0.000 0.000 0.216 287 L C 2.152 178.966 176.870 -0.093 0.000 1.074 287 L CA 1.720 56.535 54.840 -0.042 0.000 0.763 287 L CB -0.442 41.630 42.059 0.021 0.000 0.890 287 L HN 0.396 nan 8.230 nan 0.000 0.434 288 L N -1.235 119.958 121.223 -0.050 0.000 2.042 288 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 288 L C 2.499 179.301 176.870 -0.113 0.000 1.076 288 L CA 1.027 55.831 54.840 -0.060 0.000 0.749 288 L CB -0.706 41.334 42.059 -0.032 0.000 0.893 288 L HN 0.169 nan 8.230 nan 0.000 0.432 289 V N -0.373 119.472 119.914 -0.114 0.000 2.343 289 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 289 V C 2.549 178.522 176.094 -0.201 0.000 1.051 289 V CA 1.634 63.858 62.300 -0.128 0.000 1.036 289 V CB -0.435 31.333 31.823 -0.092 0.000 0.654 289 V HN 0.434 nan 8.190 nan 0.000 0.451 290 E N -0.655 119.351 120.200 -0.323 0.000 2.072 290 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 290 E C 2.280 178.581 176.600 -0.498 0.000 0.982 290 E CA 0.976 57.032 56.400 -0.573 0.000 0.803 290 E CB -0.329 28.652 29.700 -1.198 0.000 0.755 290 E HN 0.420 nan 8.360 nan 0.000 0.453 291 M N 1.159 120.522 119.600 -0.395 0.000 2.065 291 M HA -0.154 4.326 4.480 -0.000 0.000 0.259 291 M C 1.571 177.657 176.300 -0.357 0.000 1.069 291 M CA 1.398 56.560 55.300 -0.231 0.000 1.110 291 M CB -1.093 31.386 32.600 -0.202 0.000 1.328 291 M HN -0.045 nan 8.290 nan 0.000 0.405 292 D N -0.012 120.228 120.400 -0.266 0.000 2.218 292 D HA -0.065 4.575 4.640 -0.000 0.000 0.204 292 D C 2.031 178.194 176.300 -0.229 0.000 0.976 292 D CA 1.440 55.296 54.000 -0.240 0.000 0.853 292 D CB -0.480 40.224 40.800 -0.159 0.000 0.939 292 D HN 0.498 nan 8.370 nan 0.000 0.481 293 G N -0.017 108.670 108.800 -0.188 0.000 2.494 293 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.216 293 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.216 293 G C 0.507 175.389 174.900 -0.030 0.000 1.140 293 G CA -0.100 44.939 45.100 -0.101 0.000 0.801 293 G HN 0.295 nan 8.290 nan 0.000 0.536 294 F N 0.709 120.613 119.950 -0.077 0.000 2.379 294 F HA 0.607 5.134 4.527 -0.000 0.000 0.332 294 F C -0.576 175.226 175.800 0.004 0.000 1.096 294 F CA -2.800 55.194 58.000 -0.011 0.000 1.105 294 F CB 0.953 39.984 39.000 0.052 0.000 1.189 294 F HN -0.172 nan 8.300 nan 0.000 0.515 295 D N 2.571 123.147 120.400 0.293 0.000 2.336 295 D HA 0.070 4.710 4.640 -0.000 0.000 0.249 295 D C 1.152 177.678 176.300 0.376 0.000 1.213 295 D CA 0.259 54.372 54.000 0.188 0.000 0.870 295 D CB 1.424 42.315 40.800 0.151 0.000 1.076 295 D HN 0.725 nan 8.370 nan 0.000 0.483 296 S N 3.785 119.615 115.700 0.218 0.000 2.387 296 S HA -0.196 4.274 4.470 -0.000 0.000 0.230 296 S C 1.552 176.396 174.600 0.408 0.000 1.035 296 S CA 1.261 59.686 58.200 0.375 0.000 1.014 296 S CB -0.025 63.258 63.200 0.139 0.000 0.836 296 S HN 0.526 nan 8.310 nan 0.000 0.466 297 K N 0.311 120.875 120.400 0.274 0.000 2.442 297 K HA -0.067 4.253 4.320 -0.000 0.000 0.198 297 K C 1.771 178.478 176.600 0.179 0.000 1.044 297 K CA 1.045 57.487 56.287 0.257 0.000 0.948 297 K CB -0.085 32.517 32.500 0.170 0.000 0.762 297 K HN 0.305 nan 8.250 nan 0.000 0.472 298 E N 0.268 120.571 120.200 0.171 0.000 2.418 298 E HA -0.055 4.295 4.350 -0.000 0.000 0.197 298 E C 0.662 177.258 176.600 -0.007 0.000 1.026 298 E CA 0.662 57.115 56.400 0.088 0.000 0.862 298 E CB 0.022 29.791 29.700 0.116 0.000 0.799 298 E HN 0.386 nan 8.360 nan 0.000 0.518 299 G N 0.383 109.170 108.800 -0.021 0.000 2.171 299 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.238 299 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.238 299 G C 0.004 174.849 174.900 -0.092 0.000 1.039 299 G CA 0.269 45.174 45.100 -0.325 0.000 0.759 299 G HN 0.235 nan 8.290 nan 0.000 0.501 300 I N 0.030 120.630 120.570 0.050 0.000 2.359 300 I HA 0.647 4.817 4.170 -0.000 0.000 0.294 300 I C 0.403 176.559 176.117 0.065 0.000 0.987 300 I CA -0.866 60.378 61.300 -0.094 0.000 1.225 300 I CB 1.525 39.226 38.000 -0.499 0.000 1.366 300 I HN 0.055 nan 8.210 nan 0.000 0.466 301 I N 6.223 126.823 120.570 0.050 0.000 2.499 301 I HA 0.317 4.487 4.170 -0.000 0.000 0.288 301 I C -0.850 175.321 176.117 0.089 0.000 1.048 301 I CA -0.622 60.773 61.300 0.159 0.000 1.062 301 I CB 2.250 40.380 38.000 0.217 0.000 1.238 301 I HN 0.141 nan 8.210 nan 0.000 0.426 302 V N 7.220 127.216 119.914 0.135 0.000 2.370 302 V HA 0.463 4.583 4.120 -0.000 0.000 0.279 302 V C 0.108 176.379 176.094 0.296 0.000 1.029 302 V CA -0.372 62.026 62.300 0.162 0.000 0.870 302 V CB 1.318 33.266 31.823 0.207 0.000 0.984 302 V HN 0.626 nan 8.190 nan 0.000 0.451 303 M N 4.071 123.868 119.600 0.328 0.000 2.472 303 M HA 0.814 5.294 4.480 -0.000 0.000 0.331 303 M C -0.137 176.378 176.300 0.358 0.000 1.170 303 M CA -0.349 55.196 55.300 0.408 0.000 1.009 303 M CB 2.147 34.999 32.600 0.421 0.000 1.672 303 M HN 0.695 nan 8.290 nan 0.000 0.453 304 A N 1.665 124.630 122.820 0.241 0.000 2.423 304 A HA 1.006 5.326 4.320 -0.000 0.000 0.304 304 A C -1.461 176.140 177.584 0.028 0.000 1.104 304 A CA -0.698 51.282 52.037 -0.095 0.000 0.757 304 A CB 1.629 20.357 19.000 -0.454 0.000 1.313 304 A HN 0.885 nan 8.150 nan 0.000 0.423 305 A N 0.041 122.818 122.820 -0.071 0.000 2.414 305 A HA 0.912 5.232 4.320 -0.000 0.000 0.306 305 A C -0.442 177.126 177.584 -0.026 0.000 1.054 305 A CA -0.223 51.858 52.037 0.074 0.000 0.724 305 A CB 1.750 20.925 19.000 0.292 0.000 1.267 305 A HN 1.657 nan 8.150 nan 0.000 0.418 306 T N 0.326 114.880 114.554 -0.001 0.000 2.942 306 T HA 0.354 4.704 4.350 -0.000 0.000 0.327 306 T C -0.233 174.469 174.700 0.004 0.000 1.360 306 T CA -0.122 61.966 62.100 -0.020 0.000 1.055 306 T CB 0.876 69.708 68.868 -0.059 0.000 1.261 306 T HN 0.839 nan 8.240 nan 0.000 0.485 307 N N 2.081 120.785 118.700 0.005 0.000 2.203 307 N HA 0.126 4.866 4.740 -0.000 0.000 0.207 307 N C 0.441 175.950 175.510 -0.000 0.000 1.130 307 N CA -0.373 52.682 53.050 0.008 0.000 0.861 307 N CB 0.530 39.026 38.487 0.015 0.000 1.005 307 N HN 0.180 nan 8.380 nan 0.000 0.507 308 R N 1.526 122.020 120.500 -0.010 0.000 2.782 308 R HA 0.326 4.666 4.340 -0.000 0.000 0.293 308 R C -1.937 174.349 176.300 -0.023 0.000 1.333 308 R CA -1.757 54.335 56.100 -0.014 0.000 1.479 308 R CB 0.477 30.769 30.300 -0.014 0.000 1.306 308 R HN 0.048 nan 8.270 nan 0.000 0.654 309 P HA -0.016 nan 4.420 nan 0.000 0.229 309 P C -0.212 177.075 177.300 -0.021 0.000 1.160 309 P CA 0.770 63.854 63.100 -0.026 0.000 0.777 309 P CB 0.510 32.200 31.700 -0.016 0.000 0.814 310 D N -0.640 119.751 120.400 -0.015 0.000 2.355 310 D HA 0.061 4.700 4.640 -0.000 0.000 0.218 310 D C 1.748 178.040 176.300 -0.014 0.000 1.004 310 D CA 0.248 54.241 54.000 -0.012 0.000 0.880 310 D CB -0.324 40.472 40.800 -0.008 0.000 0.911 310 D HN 0.246 nan 8.370 nan 0.000 0.528 311 I N 0.251 120.810 120.570 -0.018 0.000 3.419 311 I HA -0.013 4.157 4.170 -0.000 0.000 0.286 311 I C 0.411 176.514 176.117 -0.023 0.000 1.268 311 I CA 0.157 61.446 61.300 -0.017 0.000 1.414 311 I CB 0.472 38.461 38.000 -0.019 0.000 1.074 311 I HN -0.170 nan 8.210 nan 0.000 0.457 312 L N 1.462 122.668 121.223 -0.030 0.000 2.380 312 L HA 0.051 4.391 4.340 -0.000 0.000 0.273 312 L C 0.493 177.350 176.870 -0.022 0.000 1.138 312 L CA -0.107 54.710 54.840 -0.038 0.000 0.832 312 L CB 0.243 42.269 42.059 -0.054 0.000 1.124 312 L HN 0.067 nan 8.230 nan 0.000 0.454 313 D N 5.736 126.124 120.400 -0.020 0.000 2.450 313 D HA 0.001 4.641 4.640 -0.000 0.000 0.247 313 D C -1.534 174.767 176.300 0.001 0.000 1.162 313 D CA -1.111 52.885 54.000 -0.007 0.000 0.879 313 D CB 1.566 42.363 40.800 -0.004 0.000 1.163 313 D HN 0.304 nan 8.370 nan 0.000 0.472 314 P HA -0.083 nan 4.420 nan 0.000 0.226 314 P C 1.000 178.310 177.300 0.017 0.000 1.153 314 P CA 0.516 63.622 63.100 0.010 0.000 0.777 314 P CB 0.124 31.826 31.700 0.004 0.000 0.794 315 A N 0.323 123.152 122.820 0.015 0.000 1.978 315 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 315 A C 2.294 179.903 177.584 0.042 0.000 1.170 315 A CA 1.209 53.256 52.037 0.017 0.000 0.636 315 A CB -1.572 17.434 19.000 0.010 0.000 0.810 315 A HN 0.177 nan 8.150 nan 0.000 0.448 316 L N -1.004 120.258 121.223 0.066 0.000 2.217 316 L HA -0.025 4.315 4.340 -0.000 0.000 0.211 316 L C 1.821 178.809 176.870 0.196 0.000 1.107 316 L CA 0.695 55.627 54.840 0.153 0.000 0.783 316 L CB -0.136 41.986 42.059 0.105 0.000 0.919 316 L HN 0.377 nan 8.230 nan 0.000 0.442 317 L N -0.976 120.312 121.223 0.108 0.000 2.607 317 L HA 0.106 4.446 4.340 -0.000 0.000 0.228 317 L C 0.899 177.807 176.870 0.063 0.000 1.123 317 L CA -0.197 54.704 54.840 0.103 0.000 0.890 317 L CB -0.168 41.926 42.059 0.059 0.000 1.103 317 L HN 0.138 nan 8.230 nan 0.000 0.468 318 R N 0.927 121.452 120.500 0.041 0.000 2.679 318 R HA 0.234 4.574 4.340 -0.000 0.000 0.269 318 R C -2.230 174.064 176.300 -0.010 0.000 1.076 318 R CA -1.892 54.214 56.100 0.010 0.000 1.160 318 R CB -0.381 29.917 30.300 -0.002 0.000 1.054 318 R HN -0.191 nan 8.270 nan 0.000 0.507 319 P HA -0.059 nan 4.420 nan 0.000 0.264 319 P C 0.568 177.827 177.300 -0.068 0.000 1.183 319 P CA 1.016 64.093 63.100 -0.039 0.000 0.763 319 P CB 0.427 32.106 31.700 -0.035 0.000 0.807 320 G N 1.861 110.604 108.800 -0.095 0.000 2.175 320 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 320 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 320 G C 0.613 175.394 174.900 -0.197 0.000 0.982 320 G CA 0.138 45.150 45.100 -0.147 0.000 0.641 320 G HN 0.543 nan 8.290 nan 0.000 0.527 321 R N -1.454 118.949 120.500 -0.162 0.000 2.624 321 R HA 0.657 4.997 4.340 -0.000 0.000 0.104 321 R C -0.145 175.970 176.300 -0.308 0.000 1.178 321 R CA -0.555 55.401 56.100 -0.241 0.000 0.986 321 R CB -0.106 30.140 30.300 -0.091 0.000 0.855 321 R HN 0.064 nan 8.270 nan 0.000 0.386 322 F N 2.785 122.739 119.950 0.006 0.000 2.606 322 F HA 0.120 4.647 4.527 -0.000 0.000 0.347 322 F C 0.232 176.037 175.800 0.008 0.000 1.207 322 F CA -0.324 57.687 58.000 0.018 0.000 1.306 322 F CB 0.201 39.212 39.000 0.018 0.000 1.657 322 F HN 0.382 nan 8.300 nan 0.000 0.606 323 D N -0.362 120.089 120.400 0.085 0.000 2.388 323 D HA 0.025 4.664 4.640 -0.000 0.000 0.221 323 D C 0.276 176.607 176.300 0.052 0.000 1.133 323 D CA -0.089 53.944 54.000 0.055 0.000 0.831 323 D CB 0.146 40.951 40.800 0.009 0.000 0.962 323 D HN 0.256 nan 8.370 nan 0.000 0.502 324 K N 1.039 121.488 120.400 0.081 0.000 2.463 324 K HA 0.246 4.566 4.320 -0.000 0.000 0.255 324 K C -0.903 175.756 176.600 0.098 0.000 0.942 324 K CA -0.771 55.558 56.287 0.071 0.000 0.814 324 K CB 1.564 34.099 32.500 0.058 0.000 1.122 324 K HN 0.026 nan 8.250 nan 0.000 0.425 325 K N 5.670 126.112 120.400 0.070 0.000 2.221 325 K HA 0.427 4.747 4.320 -0.000 0.000 0.258 325 K C -1.096 175.534 176.600 0.051 0.000 0.944 325 K CA -0.661 55.666 56.287 0.065 0.000 0.823 325 K CB 1.163 33.691 32.500 0.047 0.000 1.113 325 K HN 0.476 nan 8.250 nan 0.000 0.431 326 I N 3.588 124.191 120.570 0.055 0.000 2.418 326 I HA 0.191 4.361 4.170 -0.000 0.000 0.287 326 I C -0.621 175.517 176.117 0.035 0.000 1.008 326 I CA -1.379 59.946 61.300 0.040 0.000 1.104 326 I CB 2.145 40.172 38.000 0.046 0.000 1.264 326 I HN 0.389 nan 8.210 nan 0.000 0.438 327 V N 7.505 127.432 119.914 0.022 0.000 2.461 327 V HA 0.251 4.371 4.120 -0.000 0.000 0.275 327 V C -0.033 176.071 176.094 0.017 0.000 1.047 327 V CA -0.303 62.008 62.300 0.019 0.000 0.955 327 V CB 1.758 33.588 31.823 0.012 0.000 0.988 327 V HN 0.393 nan 8.190 nan 0.000 0.471 328 V N 5.586 125.514 119.914 0.023 0.000 2.357 328 V HA 0.461 4.581 4.120 -0.000 0.000 0.284 328 V C -0.336 175.771 176.094 0.022 0.000 1.018 328 V CA -0.795 61.518 62.300 0.022 0.000 0.841 328 V CB 1.549 33.389 31.823 0.029 0.000 0.991 328 V HN 0.776 nan 8.190 nan 0.000 0.437 329 D N 5.113 125.525 120.400 0.019 0.000 2.268 329 D HA 0.477 5.117 4.640 -0.000 0.000 0.249 329 D C -2.448 173.869 176.300 0.028 0.000 1.008 329 D CA -1.492 52.522 54.000 0.022 0.000 0.939 329 D CB 1.798 42.609 40.800 0.018 0.000 1.170 329 D HN 0.269 nan 8.370 nan 0.000 0.468 330 P HA 0.113 nan 4.420 nan 0.000 0.264 330 P C -2.349 174.977 177.300 0.044 0.000 1.183 330 P CA -0.663 62.463 63.100 0.044 0.000 0.763 330 P CB -0.350 31.377 31.700 0.046 0.000 0.807 331 P HA 0.100 nan 4.420 nan 0.000 0.275 331 P C -0.478 176.847 177.300 0.042 0.000 1.228 331 P CA -0.194 62.933 63.100 0.045 0.000 0.786 331 P CB 0.630 32.362 31.700 0.053 0.000 0.927 332 D N 2.083 122.501 120.400 0.029 0.000 2.440 332 D HA 0.045 4.685 4.640 -0.000 0.000 0.269 332 D C 1.411 177.722 176.300 0.018 0.000 1.249 332 D CA -0.442 53.572 54.000 0.023 0.000 1.055 332 D CB -0.133 40.676 40.800 0.016 0.000 1.104 332 D HN 0.312 nan 8.370 nan 0.000 0.561 333 M N -0.537 119.068 119.600 0.008 0.000 2.117 333 M HA -0.059 4.421 4.480 -0.000 0.000 0.262 333 M C 1.599 177.896 176.300 -0.005 0.000 1.065 333 M CA 1.584 56.883 55.300 -0.002 0.000 1.114 333 M CB -0.770 31.824 32.600 -0.010 0.000 1.361 333 M HN 0.398 nan 8.290 nan 0.000 0.408 334 L N 0.038 121.259 121.223 -0.004 0.000 2.083 334 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 334 L C 2.669 179.539 176.870 -0.000 0.000 1.083 334 L CA 1.377 56.213 54.840 -0.006 0.000 0.752 334 L CB -1.444 40.611 42.059 -0.007 0.000 0.899 334 L HN 0.650 nan 8.230 nan 0.000 0.433 335 G N -0.375 108.430 108.800 0.007 0.000 2.418 335 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 335 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 335 G C 1.713 176.629 174.900 0.027 0.000 1.158 335 G CA 0.313 45.422 45.100 0.015 0.000 0.771 335 G HN 0.284 nan 8.290 nan 0.000 0.545 336 R N 0.118 120.635 120.500 0.029 0.000 2.120 336 R HA -0.000 4.340 4.340 -0.000 0.000 0.234 336 R C 2.499 178.813 176.300 0.023 0.000 1.123 336 R CA 1.239 57.363 56.100 0.040 0.000 0.975 336 R CB -0.218 30.099 30.300 0.029 0.000 0.866 336 R HN 0.321 nan 8.270 nan 0.000 0.446 337 K N 0.921 121.320 120.400 -0.001 0.000 2.026 337 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 337 K C 1.729 178.325 176.600 -0.007 0.000 1.048 337 K CA 1.272 57.548 56.287 -0.018 0.000 0.929 337 K CB 0.194 32.677 32.500 -0.028 0.000 0.713 337 K HN -0.110 nan 8.250 nan 0.000 0.439 338 K N 0.973 121.373 120.400 0.001 0.000 2.057 338 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 338 K C 2.083 178.691 176.600 0.012 0.000 1.049 338 K CA 1.240 57.527 56.287 -0.000 0.000 0.931 338 K CB -0.507 31.992 32.500 -0.002 0.000 0.714 338 K HN 0.294 nan 8.250 nan 0.000 0.440 339 I N 0.989 121.585 120.570 0.043 0.000 2.208 339 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 339 I C 2.246 178.443 176.117 0.134 0.000 1.097 339 I CA 1.106 62.463 61.300 0.094 0.000 1.363 339 I CB -0.388 37.702 38.000 0.150 0.000 1.051 339 I HN 0.020 nan 8.210 nan 0.000 0.413 340 L N 0.344 121.630 121.223 0.104 0.000 2.042 340 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 340 L C 2.531 179.438 176.870 0.062 0.000 1.076 340 L CA 1.493 56.394 54.840 0.101 0.000 0.749 340 L CB -0.641 41.431 42.059 0.022 0.000 0.893 340 L HN 0.255 nan 8.230 nan 0.000 0.432 341 E N 0.395 120.603 120.200 0.012 0.000 2.033 341 E HA -0.258 4.092 4.350 -0.000 0.000 0.199 341 E C 2.254 178.849 176.600 -0.008 0.000 1.011 341 E CA 1.639 58.035 56.400 -0.006 0.000 0.815 341 E CB -0.216 29.472 29.700 -0.019 0.000 0.755 341 E HN 0.441 nan 8.360 nan 0.000 0.451 342 I N 0.802 121.342 120.570 -0.050 0.000 2.118 342 I HA -0.285 3.885 4.170 -0.000 0.000 0.241 342 I C 2.151 178.170 176.117 -0.164 0.000 1.070 342 I CA 1.232 62.443 61.300 -0.148 0.000 1.327 342 I CB -0.441 37.400 38.000 -0.264 0.000 1.034 342 I HN 0.223 nan 8.210 nan 0.000 0.405 343 H N -0.456 118.644 119.070 0.049 0.000 2.556 343 H HA 0.057 4.613 4.556 -0.000 0.000 0.268 343 H C 1.561 176.936 175.328 0.079 0.000 0.996 343 H CA 0.743 56.828 56.048 0.062 0.000 1.157 343 H CB 0.137 29.943 29.762 0.074 0.000 1.355 343 H HN 0.267 nan 8.280 nan 0.000 0.597 344 T N -0.615 114.024 114.554 0.142 0.000 3.003 344 T HA 0.078 4.428 4.350 -0.000 0.000 0.261 344 T C 2.004 176.750 174.700 0.078 0.000 1.003 344 T CA -0.348 61.834 62.100 0.137 0.000 0.917 344 T CB 0.666 69.613 68.868 0.132 0.000 1.084 344 T HN 0.270 nan 8.240 nan 0.000 0.522 345 R N 2.118 122.644 120.500 0.042 0.000 2.119 345 R HA -0.048 4.292 4.340 -0.000 0.000 0.246 345 R C 0.995 177.312 176.300 0.029 0.000 1.146 345 R CA 1.200 57.312 56.100 0.020 0.000 0.962 345 R CB -0.293 30.006 30.300 -0.002 0.000 0.863 345 R HN 0.308 nan 8.270 nan 0.000 0.442 346 N N 0.619 119.342 118.700 0.039 0.000 2.235 346 N HA 0.045 4.785 4.740 -0.000 0.000 0.209 346 N C -0.368 175.169 175.510 0.044 0.000 1.122 346 N CA 0.290 53.361 53.050 0.036 0.000 0.845 346 N CB 0.639 39.146 38.487 0.033 0.000 1.004 346 N HN 0.095 nan 8.380 nan 0.000 0.499 347 K N 1.219 121.655 120.400 0.060 0.000 2.208 347 K HA 0.430 4.750 4.320 -0.000 0.000 0.247 347 K C -2.511 174.128 176.600 0.064 0.000 0.953 347 K CA -1.612 54.715 56.287 0.066 0.000 0.837 347 K CB 1.585 34.143 32.500 0.096 0.000 1.131 347 K HN -0.114 nan 8.250 nan 0.000 0.431 348 P HA 0.258 nan 4.420 nan 0.000 0.280 348 P C -0.470 176.875 177.300 0.075 0.000 1.386 348 P CA -0.200 62.932 63.100 0.052 0.000 0.899 348 P CB 0.331 32.053 31.700 0.037 0.000 1.098 349 L N 2.362 123.635 121.223 0.083 0.000 2.357 349 L HA 0.602 4.942 4.340 -0.000 0.000 0.273 349 L C 1.035 177.948 176.870 0.072 0.000 1.080 349 L CA -0.982 53.923 54.840 0.109 0.000 0.803 349 L CB 1.429 43.545 42.059 0.095 0.000 1.174 349 L HN 0.320 nan 8.230 nan 0.000 0.443 350 A N 1.687 124.555 122.820 0.081 0.000 2.313 350 A HA 0.197 4.517 4.320 -0.000 0.000 0.261 350 A C 0.697 178.301 177.584 0.034 0.000 1.090 350 A CA -0.291 51.777 52.037 0.052 0.000 0.807 350 A CB 0.242 19.277 19.000 0.057 0.000 1.055 350 A HN 0.871 nan 8.150 nan 0.000 0.492 351 E N -0.356 119.856 120.200 0.021 0.000 2.494 351 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 351 E C -0.078 176.523 176.600 0.002 0.000 1.074 351 E CA 0.624 57.029 56.400 0.008 0.000 0.867 351 E CB 0.119 29.823 29.700 0.006 0.000 0.924 351 E HN 0.745 nan 8.360 nan 0.000 0.502 352 D N -0.983 119.423 120.400 0.010 0.000 2.379 352 D HA -0.037 4.603 4.640 -0.000 0.000 0.208 352 D C 0.456 176.750 176.300 -0.010 0.000 1.065 352 D CA -0.090 53.912 54.000 0.004 0.000 0.848 352 D CB 0.065 40.875 40.800 0.016 0.000 0.949 352 D HN -0.160 nan 8.370 nan 0.000 0.509 353 V N 2.067 121.969 119.914 -0.020 0.000 2.450 353 V HA 0.046 4.166 4.120 -0.000 0.000 0.281 353 V C 0.395 176.406 176.094 -0.138 0.000 1.019 353 V CA -0.182 62.064 62.300 -0.090 0.000 1.062 353 V CB 0.196 31.941 31.823 -0.129 0.000 0.979 353 V HN 0.233 nan 8.190 nan 0.000 0.477 354 N N 5.407 124.018 118.700 -0.148 0.000 2.699 354 N HA 0.293 5.033 4.740 -0.000 0.000 0.232 354 N C 0.762 176.165 175.510 -0.179 0.000 1.027 354 N CA -0.312 52.660 53.050 -0.130 0.000 0.920 354 N CB 1.238 39.676 38.487 -0.080 0.000 1.148 354 N HN 0.620 nan 8.380 nan 0.000 0.509 355 L N 1.576 122.679 121.223 -0.201 0.000 2.131 355 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 355 L C 2.161 178.950 176.870 -0.134 0.000 1.092 355 L CA 1.040 55.752 54.840 -0.213 0.000 0.759 355 L CB -0.075 41.875 42.059 -0.183 0.000 0.903 355 L HN 0.588 nan 8.230 nan 0.000 0.435 356 E N 1.141 121.283 120.200 -0.098 0.000 2.051 356 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 356 E C 2.315 178.872 176.600 -0.071 0.000 0.991 356 E CA 1.222 57.579 56.400 -0.071 0.000 0.799 356 E CB -0.031 29.637 29.700 -0.052 0.000 0.748 356 E HN 0.446 nan 8.360 nan 0.000 0.449 357 I N 0.806 121.331 120.570 -0.074 0.000 2.286 357 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 357 I C 2.251 178.322 176.117 -0.078 0.000 1.115 357 I CA 0.951 62.213 61.300 -0.064 0.000 1.392 357 I CB -0.177 37.792 38.000 -0.053 0.000 1.065 357 I HN 0.267 nan 8.210 nan 0.000 0.418 358 I N 0.577 121.085 120.570 -0.103 0.000 2.315 358 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 358 I C 2.809 178.849 176.117 -0.129 0.000 1.117 358 I CA 1.112 62.344 61.300 -0.112 0.000 1.404 358 I CB -0.492 37.423 38.000 -0.140 0.000 1.071 358 I HN 0.140 nan 8.210 nan 0.000 0.419 359 A N 1.167 123.923 122.820 -0.105 0.000 1.883 359 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 359 A C 2.333 179.864 177.584 -0.088 0.000 1.186 359 A CA 1.769 53.753 52.037 -0.088 0.000 0.624 359 A CB -0.496 18.470 19.000 -0.056 0.000 0.822 359 A HN 0.324 nan 8.150 nan 0.000 0.444 360 K N -0.772 119.584 120.400 -0.072 0.000 2.097 360 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 360 K C 1.775 178.332 176.600 -0.071 0.000 1.049 360 K CA 1.232 57.485 56.287 -0.056 0.000 0.933 360 K CB -0.144 32.331 32.500 -0.042 0.000 0.717 360 K HN 0.319 nan 8.250 nan 0.000 0.442 361 R N 0.908 121.350 120.500 -0.097 0.000 2.335 361 R HA -0.000 4.340 4.340 -0.000 0.000 0.223 361 R C 0.563 176.746 176.300 -0.196 0.000 0.940 361 R CA 0.802 56.838 56.100 -0.106 0.000 1.086 361 R CB 0.239 30.488 30.300 -0.085 0.000 1.073 361 R HN 0.221 nan 8.270 nan 0.000 0.504 362 T N -1.735 112.660 114.554 -0.265 0.000 3.448 362 T HA 0.235 4.585 4.350 -0.000 0.000 0.271 362 T C -2.526 172.055 174.700 -0.198 0.000 1.002 362 T CA -1.619 60.153 62.100 -0.547 0.000 0.995 362 T CB 0.692 68.988 68.868 -0.953 0.000 1.153 362 T HN -0.089 nan 8.240 nan 0.000 0.510 363 P HA 0.315 nan 4.420 nan 0.000 0.264 363 P C 1.186 178.595 177.300 0.183 0.000 1.193 363 P CA 1.088 64.229 63.100 0.068 0.000 0.763 363 P CB 0.601 32.328 31.700 0.046 0.000 0.810 364 G N 2.279 111.186 108.800 0.178 0.000 2.213 364 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.236 364 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.236 364 G C 0.021 175.059 174.900 0.230 0.000 0.991 364 G CA -0.528 44.678 45.100 0.177 0.000 0.629 364 G HN 0.455 nan 8.290 nan 0.000 0.517 365 F N 1.346 121.308 119.950 0.021 0.000 2.484 365 F HA 0.456 4.983 4.527 0.000 0.000 0.360 365 F C 1.296 177.111 175.800 0.025 0.000 1.101 365 F CA -0.112 57.902 58.000 0.023 0.000 1.251 365 F CB 1.195 40.212 39.000 0.028 0.000 1.132 365 F HN 0.272 nan 8.300 nan 0.000 0.570 366 V N 1.197 121.178 119.914 0.112 0.000 3.093 366 V HA 0.624 4.743 4.120 -0.000 0.000 0.320 366 V C 0.972 177.126 176.094 0.099 0.000 1.093 366 V CA -0.164 62.188 62.300 0.087 0.000 1.016 366 V CB 0.966 32.809 31.823 0.033 0.000 1.096 366 V HN 0.849 nan 8.190 nan 0.000 0.452 367 G N 0.394 109.250 108.800 0.094 0.000 2.505 367 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 367 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 367 G C 1.447 176.382 174.900 0.059 0.000 1.145 367 G CA 1.574 46.741 45.100 0.111 0.000 0.761 367 G HN 1.532 nan 8.290 nan 0.000 0.571 368 A N 0.661 123.495 122.820 0.023 0.000 1.972 368 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 368 A C 2.092 179.651 177.584 -0.042 0.000 1.169 368 A CA 2.033 54.056 52.037 -0.023 0.000 0.635 368 A CB -0.275 18.715 19.000 -0.016 0.000 0.810 368 A HN 0.316 nan 8.150 nan 0.000 0.446 369 D N -0.010 120.370 120.400 -0.034 0.000 2.149 369 D HA -0.053 4.587 4.640 -0.000 0.000 0.201 369 D C 1.919 178.304 176.300 0.141 0.000 0.972 369 D CA 0.944 54.894 54.000 -0.084 0.000 0.835 369 D CB -0.225 40.344 40.800 -0.383 0.000 0.966 369 D HN 0.456 nan 8.370 nan 0.000 0.476 370 L N 0.751 122.109 121.223 0.225 0.000 2.156 370 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 370 L C 2.471 179.403 176.870 0.104 0.000 1.095 370 L CA 0.743 55.735 54.840 0.254 0.000 0.770 370 L CB -0.234 41.964 42.059 0.231 0.000 0.914 370 L HN -0.019 nan 8.230 nan 0.000 0.439 371 E N 0.530 120.682 120.200 -0.080 0.000 2.051 371 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 371 E C 1.911 178.440 176.600 -0.118 0.000 0.991 371 E CA 1.250 57.461 56.400 -0.316 0.000 0.799 371 E CB 0.096 29.406 29.700 -0.651 0.000 0.748 371 E HN 0.424 nan 8.360 nan 0.000 0.449 372 N N 0.949 119.610 118.700 -0.066 0.000 2.094 372 N HA -0.194 4.546 4.740 -0.000 0.000 0.191 372 N C 1.969 177.489 175.510 0.017 0.000 1.023 372 N CA 1.210 54.245 53.050 -0.026 0.000 0.857 372 N CB -0.488 37.983 38.487 -0.026 0.000 1.013 372 N HN 0.253 nan 8.380 nan 0.000 0.426 373 L N 1.058 122.335 121.223 0.089 0.000 2.017 373 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 373 L C 2.046 178.936 176.870 0.035 0.000 1.073 373 L CA 1.447 56.359 54.840 0.120 0.000 0.745 373 L CB -1.040 41.171 42.059 0.254 0.000 0.894 373 L HN -0.100 nan 8.230 nan 0.000 0.432 374 V N 0.938 120.901 119.914 0.081 0.000 2.332 374 V HA -0.344 3.775 4.120 -0.000 0.000 0.248 374 V C 2.408 178.454 176.094 -0.079 0.000 1.055 374 V CA 2.358 64.685 62.300 0.046 0.000 1.038 374 V CB -1.113 30.821 31.823 0.187 0.000 0.651 374 V HN 0.607 nan 8.190 nan 0.000 0.450 375 N N -0.480 118.195 118.700 -0.041 0.000 2.166 375 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 375 N C 1.831 177.296 175.510 -0.076 0.000 1.019 375 N CA 1.071 54.091 53.050 -0.051 0.000 0.856 375 N CB -0.075 38.391 38.487 -0.035 0.000 0.993 375 N HN 0.471 nan 8.380 nan 0.000 0.426 376 E N 0.926 121.080 120.200 -0.077 0.000 2.152 376 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 376 E C 2.023 178.541 176.600 -0.138 0.000 0.983 376 E CA 0.468 56.822 56.400 -0.078 0.000 0.818 376 E CB -0.175 29.500 29.700 -0.040 0.000 0.758 376 E HN 0.363 nan 8.360 nan 0.000 0.467 377 A N 1.611 124.280 122.820 -0.253 0.000 1.902 377 A HA -0.107 4.212 4.320 -0.000 0.000 0.217 377 A C 2.430 179.836 177.584 -0.297 0.000 1.181 377 A CA 2.048 53.831 52.037 -0.424 0.000 0.623 377 A CB -0.559 17.800 19.000 -1.068 0.000 0.818 377 A HN 0.267 nan 8.150 nan 0.000 0.443 378 A N -0.401 122.283 122.820 -0.228 0.000 1.902 378 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 378 A C 2.152 179.687 177.584 -0.083 0.000 1.181 378 A CA 1.502 53.464 52.037 -0.125 0.000 0.623 378 A CB -0.601 18.354 19.000 -0.075 0.000 0.818 378 A HN 0.460 nan 8.150 nan 0.000 0.443 379 L N -0.950 120.227 121.223 -0.077 0.000 2.141 379 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 379 L C 2.465 179.305 176.870 -0.050 0.000 1.094 379 L CA 0.605 55.414 54.840 -0.051 0.000 0.763 379 L CB -0.438 41.596 42.059 -0.043 0.000 0.908 379 L HN 0.411 nan 8.230 nan 0.000 0.437 380 L N 0.180 121.362 121.223 -0.068 0.000 1.994 380 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 380 L C 2.653 179.496 176.870 -0.046 0.000 1.071 380 L CA 2.164 56.970 54.840 -0.057 0.000 0.745 380 L CB -1.047 40.968 42.059 -0.074 0.000 0.892 380 L HN 0.160 nan 8.230 nan 0.000 0.431 381 A N -0.456 122.330 122.820 -0.056 0.000 1.858 381 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 381 A C 2.461 180.031 177.584 -0.024 0.000 1.190 381 A CA 2.218 54.234 52.037 -0.035 0.000 0.617 381 A CB -1.292 17.686 19.000 -0.037 0.000 0.827 381 A HN 0.579 nan 8.150 nan 0.000 0.443 382 A N -0.461 122.343 122.820 -0.027 0.000 1.908 382 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 382 A C 2.248 179.823 177.584 -0.015 0.000 1.181 382 A CA 1.963 53.990 52.037 -0.018 0.000 0.627 382 A CB -0.565 18.424 19.000 -0.018 0.000 0.818 382 A HN 0.555 nan 8.150 nan 0.000 0.445 383 R N -0.044 120.445 120.500 -0.018 0.000 2.117 383 R HA -0.154 4.186 4.340 -0.000 0.000 0.243 383 R C 1.141 177.434 176.300 -0.011 0.000 1.143 383 R CA 1.772 57.863 56.100 -0.015 0.000 0.968 383 R CB -0.171 30.119 30.300 -0.017 0.000 0.863 383 R HN 0.673 nan 8.270 nan 0.000 0.444 384 E N -0.998 119.195 120.200 -0.011 0.000 2.444 384 E HA 0.106 4.456 4.350 -0.000 0.000 0.191 384 E C 0.208 176.806 176.600 -0.005 0.000 1.041 384 E CA 0.329 56.725 56.400 -0.007 0.000 0.883 384 E CB 0.827 30.522 29.700 -0.007 0.000 1.024 384 E HN 0.547 nan 8.360 nan 0.000 0.470 385 G N 2.644 111.441 108.800 -0.005 0.000 2.314 385 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.292 385 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.292 385 G C -0.151 174.748 174.900 -0.001 0.000 1.059 385 G CA 0.225 45.323 45.100 -0.003 0.000 0.982 385 G HN 0.159 nan 8.290 nan 0.000 0.505 386 R N -0.484 120.015 120.500 -0.002 0.000 2.711 386 R HA 0.463 4.803 4.340 -0.000 0.000 0.284 386 R C 0.399 176.701 176.300 0.003 0.000 0.968 386 R CA -0.367 55.735 56.100 0.002 0.000 0.924 386 R CB 1.072 31.373 30.300 0.003 0.000 1.162 386 R HN 0.248 nan 8.270 nan 0.000 0.465 387 D N 0.849 121.254 120.400 0.008 0.000 2.349 387 D HA 0.025 4.665 4.640 -0.000 0.000 0.214 387 D C -0.435 175.876 176.300 0.017 0.000 1.063 387 D CA 0.209 54.215 54.000 0.010 0.000 0.847 387 D CB 0.429 41.235 40.800 0.010 0.000 0.933 387 D HN 0.255 nan 8.370 nan 0.000 0.513 388 K N 0.367 120.779 120.400 0.021 0.000 2.464 388 K HA 0.517 4.837 4.320 -0.000 0.000 0.253 388 K C -0.669 175.954 176.600 0.038 0.000 0.933 388 K CA -0.796 55.512 56.287 0.035 0.000 0.801 388 K CB 2.681 35.204 32.500 0.038 0.000 1.271 388 K HN -0.109 nan 8.250 nan 0.000 0.430 389 I N 2.486 123.093 120.570 0.062 0.000 2.325 389 I HA 0.098 4.268 4.170 -0.000 0.000 0.291 389 I C 0.831 177.043 176.117 0.158 0.000 1.019 389 I CA -0.326 61.017 61.300 0.070 0.000 1.302 389 I CB 1.026 39.058 38.000 0.054 0.000 1.401 389 I HN 0.701 nan 8.210 nan 0.000 0.485 390 T N 1.929 116.560 114.554 0.128 0.000 2.897 390 T HA 0.269 4.619 4.350 -0.000 0.000 0.278 390 T C 0.837 175.687 174.700 0.250 0.000 0.981 390 T CA -0.788 61.401 62.100 0.147 0.000 0.973 390 T CB 1.396 70.314 68.868 0.083 0.000 1.092 390 T HN 0.560 nan 8.240 nan 0.000 0.543 391 M N 0.684 120.389 119.600 0.175 0.000 2.149 391 M HA 0.033 4.513 4.480 -0.000 0.000 0.261 391 M C 2.104 178.502 176.300 0.164 0.000 1.064 391 M CA 1.821 57.221 55.300 0.166 0.000 1.102 391 M CB -0.952 31.686 32.600 0.063 0.000 1.369 391 M HN 0.737 nan 8.290 nan 0.000 0.408 392 K N -0.192 120.270 120.400 0.104 0.000 2.103 392 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 392 K C 1.635 178.274 176.600 0.065 0.000 1.048 392 K CA 1.546 57.875 56.287 0.071 0.000 0.930 392 K CB -0.332 32.194 32.500 0.043 0.000 0.716 392 K HN 0.436 nan 8.250 nan 0.000 0.444 393 D N 0.167 120.601 120.400 0.057 0.000 2.097 393 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 393 D C 1.797 178.057 176.300 -0.067 0.000 0.989 393 D CA 1.247 55.227 54.000 -0.033 0.000 0.827 393 D CB -0.247 40.489 40.800 -0.106 0.000 0.966 393 D HN 0.115 nan 8.370 nan 0.000 0.456 394 F N 1.641 121.593 119.950 0.004 0.000 2.146 394 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 394 F C 2.485 178.281 175.800 -0.007 0.000 1.096 394 F CA 0.967 58.967 58.000 0.000 0.000 1.275 394 F CB -0.192 38.804 39.000 -0.006 0.000 1.008 394 F HN -0.057 nan 8.300 nan 0.000 0.480 395 E N 0.136 120.441 120.200 0.175 0.000 2.051 395 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 395 E C 2.014 178.648 176.600 0.056 0.000 0.991 395 E CA 1.535 57.988 56.400 0.088 0.000 0.799 395 E CB -0.366 29.373 29.700 0.064 0.000 0.748 395 E HN 0.540 nan 8.360 nan 0.000 0.449 396 E N 0.763 120.988 120.200 0.041 0.000 2.150 396 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 396 E C 2.146 178.757 176.600 0.020 0.000 0.985 396 E CA 0.752 57.166 56.400 0.023 0.000 0.814 396 E CB -0.123 29.582 29.700 0.008 0.000 0.752 396 E HN 0.220 nan 8.360 nan 0.000 0.466 397 A N 1.551 124.376 122.820 0.008 0.000 1.933 397 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 397 A C 2.192 179.815 177.584 0.066 0.000 1.175 397 A CA 1.024 53.064 52.037 0.006 0.000 0.628 397 A CB -0.592 18.377 19.000 -0.051 0.000 0.814 397 A HN 0.129 nan 8.150 nan 0.000 0.444 398 I N 0.204 120.821 120.570 0.078 0.000 2.163 398 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 398 I C 1.754 177.951 176.117 0.134 0.000 1.085 398 I CA 1.601 62.966 61.300 0.108 0.000 1.347 398 I CB -0.566 37.447 38.000 0.023 0.000 1.044 398 I HN 0.252 nan 8.210 nan 0.000 0.408 399 D N 0.689 121.138 120.400 0.081 0.000 2.228 399 D HA -0.177 4.463 4.640 -0.000 0.000 0.203 399 D C 2.267 178.607 176.300 0.068 0.000 0.988 399 D CA 1.134 55.176 54.000 0.070 0.000 0.864 399 D CB -0.300 40.526 40.800 0.044 0.000 0.928 399 D HN 0.373 nan 8.370 nan 0.000 0.469 400 R N 0.052 120.590 120.500 0.064 0.000 2.075 400 R HA 0.037 4.377 4.340 -0.000 0.000 0.226 400 R C 2.017 178.348 176.300 0.050 0.000 1.114 400 R CA 0.493 56.620 56.100 0.044 0.000 0.972 400 R CB -0.026 30.290 30.300 0.026 0.000 0.869 400 R HN 0.107 nan 8.270 nan 0.000 0.437 401 V N 1.134 121.104 119.914 0.093 0.000 3.573 401 V HA 0.024 4.144 4.120 -0.000 0.000 0.270 401 V C 1.220 177.330 176.094 0.027 0.000 1.221 401 V CA 0.813 63.152 62.300 0.065 0.000 1.163 401 V CB -0.517 31.393 31.823 0.145 0.000 0.847 401 V HN 0.145 nan 8.190 nan 0.000 0.468 412 I N 1.228 121.812 120.570 0.024 0.000 2.610 412 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 412 I C -0.103 176.022 176.117 0.014 0.000 1.163 412 I CA -0.264 61.045 61.300 0.015 0.000 1.044 412 I CB 2.435 40.445 38.000 0.016 0.000 1.251 412 I HN 0.796 nan 8.210 nan 0.000 0.424 413 S N 6.829 122.534 115.700 0.007 0.000 2.561 413 S HA 0.021 4.491 4.470 -0.000 0.000 0.294 413 S C -2.008 172.599 174.600 0.011 0.000 1.294 413 S CA -0.753 57.451 58.200 0.006 0.000 1.055 413 S CB 0.079 63.276 63.200 -0.004 0.000 0.819 413 S HN 0.487 nan 8.310 nan 0.000 0.503 414 P HA 0.002 nan 4.420 nan 0.000 0.219 414 P C 1.408 178.727 177.300 0.032 0.000 1.150 414 P CA 1.328 64.444 63.100 0.027 0.000 0.814 414 P CB -0.100 31.617 31.700 0.028 0.000 0.787 415 A N -0.042 122.788 122.820 0.017 0.000 1.898 415 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 415 A C 2.321 179.882 177.584 -0.038 0.000 1.181 415 A CA 1.602 53.639 52.037 0.000 0.000 0.620 415 A CB -1.272 17.717 19.000 -0.018 0.000 0.819 415 A HN 0.151 nan 8.150 nan 0.000 0.442 416 E N -0.295 119.884 120.200 -0.035 0.000 2.106 416 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 416 E C 2.038 178.631 176.600 -0.012 0.000 0.984 416 E CA 1.226 57.599 56.400 -0.045 0.000 0.806 416 E CB -0.073 29.609 29.700 -0.031 0.000 0.750 416 E HN 0.566 nan 8.360 nan 0.000 0.458 417 K N 0.174 120.583 120.400 0.014 0.000 2.057 417 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 417 K C 2.297 178.939 176.600 0.071 0.000 1.049 417 K CA 0.834 57.142 56.287 0.036 0.000 0.931 417 K CB 0.063 32.584 32.500 0.034 0.000 0.714 417 K HN 0.007 nan 8.250 nan 0.000 0.440 418 R N 0.604 121.164 120.500 0.101 0.000 2.083 418 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 418 R C 2.285 178.777 176.300 0.320 0.000 1.137 418 R CA 1.358 57.593 56.100 0.225 0.000 0.951 418 R CB -0.490 29.987 30.300 0.296 0.000 0.851 418 R HN 0.289 nan 8.270 nan 0.000 0.434 419 I N 0.415 121.058 120.570 0.121 0.000 2.142 419 I HA -0.286 3.884 4.170 -0.000 0.000 0.240 419 I C 2.358 178.593 176.117 0.198 0.000 1.078 419 I CA 1.260 62.596 61.300 0.059 0.000 1.343 419 I CB -0.310 37.560 38.000 -0.217 0.000 1.046 419 I HN 0.092 nan 8.210 nan 0.000 0.405 420 I N 0.923 121.556 120.570 0.105 0.000 2.264 420 I HA -0.318 3.852 4.170 -0.000 0.000 0.248 420 I C 2.757 178.974 176.117 0.168 0.000 1.111 420 I CA 1.472 62.834 61.300 0.105 0.000 1.382 420 I CB -0.450 37.576 38.000 0.042 0.000 1.060 420 I HN 0.203 nan 8.210 nan 0.000 0.418 421 A N -0.149 122.753 122.820 0.137 0.000 1.898 421 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 421 A C 2.179 179.794 177.584 0.051 0.000 1.181 421 A CA 1.430 53.506 52.037 0.065 0.000 0.620 421 A CB -0.980 18.014 19.000 -0.011 0.000 0.819 421 A HN 0.411 nan 8.150 nan 0.000 0.442 422 Y N -1.183 119.228 120.300 0.184 0.000 2.242 422 Y HA -0.221 4.329 4.550 -0.000 0.000 0.291 422 Y C 2.469 178.453 175.900 0.140 0.000 1.137 422 Y CA 1.942 60.146 58.100 0.173 0.000 1.181 422 Y CB -0.455 38.174 38.460 0.282 0.000 0.989 422 Y HN 0.638 nan 8.280 nan 0.000 0.527 423 H N 0.044 119.252 119.070 0.230 0.000 2.290 423 H HA -0.159 4.397 4.556 -0.000 0.000 0.298 423 H C 2.098 177.468 175.328 0.070 0.000 1.087 423 H CA 2.148 58.257 56.048 0.102 0.000 1.291 423 H CB 0.166 29.996 29.762 0.113 0.000 1.369 423 H HN 0.099 nan 8.280 nan 0.000 0.492 424 E N 0.363 120.750 120.200 0.311 0.000 2.051 424 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 424 E C 2.456 179.139 176.600 0.139 0.000 0.991 424 E CA 0.994 57.556 56.400 0.270 0.000 0.799 424 E CB -0.732 29.085 29.700 0.195 0.000 0.748 424 E HN 0.621 nan 8.360 nan 0.000 0.449 425 A N 1.149 124.011 122.820 0.069 0.000 1.933 425 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 425 A C 2.489 180.082 177.584 0.016 0.000 1.175 425 A CA 1.985 54.031 52.037 0.016 0.000 0.628 425 A CB -1.094 17.874 19.000 -0.054 0.000 0.814 425 A HN 0.338 nan 8.150 nan 0.000 0.444 426 G N -1.247 107.555 108.800 0.003 0.000 2.421 426 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 426 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 426 G C 1.500 176.351 174.900 -0.081 0.000 1.171 426 G CA 1.088 46.154 45.100 -0.056 0.000 0.775 426 G HN 0.658 nan 8.290 nan 0.000 0.543 427 H N 0.816 119.856 119.070 -0.050 0.000 2.352 427 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 427 H C 2.913 178.223 175.328 -0.029 0.000 1.097 427 H CA 1.451 57.474 56.048 -0.041 0.000 1.311 427 H CB -0.376 29.374 29.762 -0.021 0.000 1.377 427 H HN 0.406 nan 8.280 nan 0.000 0.504 428 A N 0.439 123.318 122.820 0.098 0.000 1.929 428 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 428 A C 2.854 180.422 177.584 -0.026 0.000 1.176 428 A CA 1.181 53.236 52.037 0.030 0.000 0.628 428 A CB -0.618 18.394 19.000 0.021 0.000 0.816 428 A HN 0.199 nan 8.150 nan 0.000 0.444 429 V N -0.332 119.558 119.914 -0.041 0.000 2.307 429 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 429 V C 2.583 178.608 176.094 -0.117 0.000 1.045 429 V CA 1.916 64.152 62.300 -0.106 0.000 1.024 429 V CB -0.666 31.104 31.823 -0.088 0.000 0.651 429 V HN 0.357 nan 8.190 nan 0.000 0.449 430 V N -0.226 119.655 119.914 -0.055 0.000 2.343 430 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 430 V C 2.578 178.653 176.094 -0.032 0.000 1.051 430 V CA 2.334 64.612 62.300 -0.036 0.000 1.036 430 V CB -0.769 31.052 31.823 -0.003 0.000 0.654 430 V HN 0.539 nan 8.190 nan 0.000 0.451 431 S N -0.245 115.446 115.700 -0.015 0.000 2.370 431 S HA -0.213 4.257 4.470 -0.000 0.000 0.226 431 S C 2.077 176.648 174.600 -0.048 0.000 1.033 431 S CA 2.064 60.254 58.200 -0.017 0.000 1.011 431 S CB -0.400 62.796 63.200 -0.008 0.000 0.852 431 S HN 0.709 nan 8.310 nan 0.000 0.457 432 T N 1.367 115.875 114.554 -0.078 0.000 2.857 432 T HA 0.023 4.373 4.350 -0.000 0.000 0.266 432 T C 1.855 176.488 174.700 -0.112 0.000 1.048 432 T CA 0.892 62.931 62.100 -0.101 0.000 1.139 432 T CB -0.156 68.635 68.868 -0.129 0.000 0.874 432 T HN 0.188 nan 8.240 nan 0.000 0.455 433 V N 0.719 120.550 119.914 -0.138 0.000 2.446 433 V HA 0.083 4.203 4.120 -0.000 0.000 0.244 433 V C 1.290 177.354 176.094 -0.051 0.000 1.039 433 V CA 0.445 62.663 62.300 -0.137 0.000 1.045 433 V CB -0.099 31.602 31.823 -0.204 0.000 0.681 433 V HN 0.215 nan 8.190 nan 0.000 0.459 434 V N 2.400 122.293 119.914 -0.036 0.000 2.585 434 V HA 0.068 4.188 4.120 -0.000 0.000 0.296 434 V C -0.909 175.179 176.094 -0.010 0.000 1.035 434 V CA -0.559 61.735 62.300 -0.010 0.000 1.084 434 V CB 1.313 33.134 31.823 -0.002 0.000 0.953 434 V HN 0.382 nan 8.190 nan 0.000 0.483 435 P HA -0.040 nan 4.420 nan 0.000 0.220 435 P C 0.741 178.039 177.300 -0.002 0.000 1.148 435 P CA 1.038 64.137 63.100 -0.002 0.000 0.803 435 P CB 0.195 31.897 31.700 0.005 0.000 0.782 436 N N -0.976 117.725 118.700 0.002 0.000 2.214 436 N HA 0.111 4.851 4.740 -0.000 0.000 0.214 436 N C 0.949 176.461 175.510 0.003 0.000 1.132 436 N CA 0.102 53.154 53.050 0.005 0.000 0.856 436 N CB 0.326 38.819 38.487 0.011 0.000 1.020 436 N HN 0.054 nan 8.380 nan 0.000 0.509 437 G N 0.367 109.164 108.800 -0.004 0.000 2.699 437 G HA2 0.010 3.970 3.960 -0.000 0.000 0.246 437 G HA3 0.010 3.970 3.960 -0.000 0.000 0.246 437 G C 0.136 175.029 174.900 -0.012 0.000 1.219 437 G CA -0.209 44.888 45.100 -0.006 0.000 0.866 437 G HN 0.053 nan 8.290 nan 0.000 0.572 438 E N 1.261 121.455 120.200 -0.011 0.000 2.152 438 E HA 0.184 4.534 4.350 -0.000 0.000 0.285 438 E C -1.954 174.605 176.600 -0.069 0.000 1.043 438 E CA -1.400 54.991 56.400 -0.015 0.000 0.839 438 E CB 1.108 30.817 29.700 0.015 0.000 1.069 438 E HN 0.174 nan 8.360 nan 0.000 0.399 439 P HA -0.108 nan 4.420 nan 0.000 0.263 439 P C -0.412 176.666 177.300 -0.370 0.000 1.168 439 P CA 0.241 63.203 63.100 -0.229 0.000 0.759 439 P CB 0.383 31.923 31.700 -0.266 0.000 0.782 440 V N 5.083 124.833 119.914 -0.272 0.000 2.432 440 V HA 0.040 4.160 4.120 -0.000 0.000 0.271 440 V C 1.474 177.414 176.094 -0.257 0.000 1.046 440 V CA 0.103 62.283 62.300 -0.200 0.000 0.945 440 V CB 0.329 32.099 31.823 -0.088 0.000 0.992 440 V HN 0.682 nan 8.190 nan 0.000 0.471 441 H N 4.554 123.622 119.070 -0.003 0.000 2.451 441 H HA 0.283 4.839 4.556 -0.000 0.000 0.294 441 H C 1.026 176.352 175.328 -0.002 0.000 1.028 441 H CA 0.280 56.326 56.048 -0.003 0.000 1.349 441 H CB 0.868 30.628 29.762 -0.003 0.000 1.444 441 H HN 0.460 nan 8.280 nan 0.000 0.538 442 R N 0.450 121.020 120.500 0.116 0.000 2.579 442 R HA 0.377 4.717 4.340 -0.000 0.000 0.260 442 R C -1.861 174.469 176.300 0.050 0.000 1.103 442 R CA -0.358 55.782 56.100 0.066 0.000 0.942 442 R CB 1.701 32.039 30.300 0.063 0.000 1.251 442 R HN -0.037 nan 8.270 nan 0.000 0.450 443 I N 1.540 122.132 120.570 0.036 0.000 2.530 443 I HA 0.522 4.692 4.170 -0.000 0.000 0.297 443 I C -0.384 175.754 176.117 0.035 0.000 1.011 443 I CA -0.938 60.386 61.300 0.039 0.000 1.107 443 I CB 2.113 40.134 38.000 0.035 0.000 1.285 443 I HN 0.462 nan 8.210 nan 0.000 0.436 444 S N 4.742 120.468 115.700 0.042 0.000 2.536 444 S HA 0.553 5.023 4.470 -0.000 0.000 0.271 444 S C -0.193 174.433 174.600 0.044 0.000 1.134 444 S CA -0.677 57.545 58.200 0.036 0.000 0.897 444 S CB 1.578 64.797 63.200 0.032 0.000 1.094 444 S HN 0.628 nan 8.310 nan 0.000 0.473 445 I N 2.535 123.127 120.570 0.037 0.000 3.805 445 I HA 0.459 4.629 4.170 -0.000 0.000 0.337 445 I C 0.115 176.251 176.117 0.033 0.000 1.539 445 I CA -0.595 60.730 61.300 0.040 0.000 1.176 445 I CB -0.484 37.538 38.000 0.037 0.000 1.248 445 I HN 0.479 nan 8.210 nan 0.000 0.437 465 Y N -0.395 119.910 120.300 0.007 0.000 2.692 465 Y HA -0.186 4.364 4.550 -0.000 0.000 0.468 465 Y C -1.293 174.611 175.900 0.006 0.000 1.379 465 Y CA 0.827 58.930 58.100 0.005 0.000 2.286 465 Y CB -0.229 38.234 38.460 0.004 0.000 1.142 465 Y HN -0.084 nan 8.280 nan 0.000 0.552 466 L N 1.114 122.468 121.223 0.218 0.000 2.319 466 L HA 0.814 5.154 4.340 -0.000 0.000 0.267 466 L C -0.822 176.095 176.870 0.078 0.000 1.011 466 L CA -1.069 53.844 54.840 0.121 0.000 0.818 466 L CB 2.204 44.331 42.059 0.112 0.000 1.316 466 L HN -0.072 nan 8.230 nan 0.000 0.432 467 V N 0.863 120.809 119.914 0.052 0.000 2.733 467 V HA 0.527 4.647 4.120 -0.000 0.000 0.306 467 V C -0.152 175.962 176.094 0.033 0.000 1.084 467 V CA -0.233 62.091 62.300 0.040 0.000 0.905 467 V CB 2.427 34.270 31.823 0.033 0.000 1.010 467 V HN 0.952 nan 8.190 nan 0.000 0.424 468 S N 6.048 121.766 115.700 0.030 0.000 2.681 468 S HA 0.440 4.910 4.470 -0.000 0.000 0.270 468 S C 1.099 175.714 174.600 0.024 0.000 1.209 468 S CA 0.102 58.317 58.200 0.025 0.000 0.988 468 S CB 1.291 64.504 63.200 0.023 0.000 1.006 468 S HN 0.933 nan 8.310 nan 0.000 0.558 469 R N 0.564 121.077 120.500 0.022 0.000 2.081 469 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 469 R C 1.538 177.851 176.300 0.022 0.000 1.131 469 R CA 1.720 57.834 56.100 0.022 0.000 0.960 469 R CB -0.586 29.727 30.300 0.021 0.000 0.856 469 R HN 0.714 nan 8.270 nan 0.000 0.436 470 N N 0.830 119.542 118.700 0.020 0.000 2.142 470 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 470 N C 1.478 177.001 175.510 0.021 0.000 1.023 470 N CA 1.337 54.398 53.050 0.020 0.000 0.852 470 N CB -0.187 38.310 38.487 0.017 0.000 0.998 470 N HN 0.380 nan 8.380 nan 0.000 0.424 471 E N 0.582 120.794 120.200 0.021 0.000 2.085 471 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 471 E C 1.971 178.585 176.600 0.024 0.000 0.994 471 E CA 0.755 57.168 56.400 0.022 0.000 0.801 471 E CB -0.147 29.567 29.700 0.023 0.000 0.743 471 E HN 0.304 nan 8.360 nan 0.000 0.453 472 L N 0.467 121.705 121.223 0.025 0.000 2.093 472 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 472 L C 2.384 179.272 176.870 0.029 0.000 1.085 472 L CA 0.661 55.517 54.840 0.027 0.000 0.755 472 L CB -0.204 41.871 42.059 0.026 0.000 0.904 472 L HN 0.169 nan 8.230 nan 0.000 0.435 473 L N -0.714 120.526 121.223 0.028 0.000 2.109 473 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 473 L C 2.155 179.045 176.870 0.033 0.000 1.086 473 L CA 0.919 55.778 54.840 0.031 0.000 0.760 473 L CB -0.484 41.592 42.059 0.028 0.000 0.910 473 L HN 0.231 nan 8.230 nan 0.000 0.437 474 D N 0.109 120.526 120.400 0.028 0.000 2.097 474 D HA -0.206 4.434 4.640 -0.000 0.000 0.195 474 D C 2.084 178.403 176.300 0.032 0.000 0.989 474 D CA 1.113 55.129 54.000 0.026 0.000 0.827 474 D CB -0.042 40.770 40.800 0.019 0.000 0.966 474 D HN 0.149 nan 8.370 nan 0.000 0.456 475 K N 0.026 120.445 120.400 0.031 0.000 2.063 475 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 475 K C 2.035 178.663 176.600 0.047 0.000 1.048 475 K CA 0.775 57.083 56.287 0.035 0.000 0.928 475 K CB -0.159 32.359 32.500 0.030 0.000 0.713 475 K HN -0.010 nan 8.250 nan 0.000 0.442 476 L N 0.847 122.098 121.223 0.047 0.000 2.027 476 L HA -0.134 4.205 4.340 -0.000 0.000 0.206 476 L C 2.177 179.092 176.870 0.074 0.000 1.074 476 L CA 1.871 56.745 54.840 0.057 0.000 0.745 476 L CB -0.777 41.312 42.059 0.050 0.000 0.898 476 L HN 0.215 nan 8.230 nan 0.000 0.433 477 T N -0.372 114.221 114.554 0.066 0.000 2.684 477 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 477 T C 1.910 176.656 174.700 0.077 0.000 1.036 477 T CA 1.500 63.642 62.100 0.070 0.000 1.148 477 T CB -0.621 68.276 68.868 0.049 0.000 0.863 477 T HN 0.470 nan 8.240 nan 0.000 0.436 478 A N 1.222 124.086 122.820 0.072 0.000 1.908 478 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 478 A C 2.329 180.031 177.584 0.196 0.000 1.181 478 A CA 1.369 53.464 52.037 0.098 0.000 0.627 478 A CB -1.013 18.031 19.000 0.072 0.000 0.818 478 A HN 0.490 nan 8.150 nan 0.000 0.445 479 L N -0.896 120.427 121.223 0.167 0.000 2.187 479 L HA -0.112 4.227 4.340 -0.000 0.000 0.213 479 L C 1.865 178.884 176.870 0.248 0.000 1.100 479 L CA 0.787 55.756 54.840 0.216 0.000 0.765 479 L CB -0.217 41.913 42.059 0.117 0.000 0.904 479 L HN 0.388 nan 8.230 nan 0.000 0.437 480 L N -1.378 119.935 121.223 0.151 0.000 2.592 480 L HA 0.099 4.439 4.340 -0.000 0.000 0.227 480 L C 2.244 179.136 176.870 0.038 0.000 1.127 480 L CA 0.144 55.062 54.840 0.130 0.000 0.884 480 L CB -0.301 41.887 42.059 0.214 0.000 1.065 480 L HN 0.182 nan 8.230 nan 0.000 0.457 481 G N 0.022 108.768 108.800 -0.089 0.000 2.403 481 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 481 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 481 G C 1.540 176.191 174.900 -0.414 0.000 1.154 481 G CA 0.704 45.692 45.100 -0.187 0.000 0.784 481 G HN 0.435 nan 8.290 nan 0.000 0.538 482 G N 0.780 108.980 108.800 -1.000 0.000 2.433 482 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 482 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 482 G C 1.850 176.449 174.900 -0.502 0.000 1.186 482 G CA 1.149 45.480 45.100 -1.283 0.000 0.779 482 G HN 0.455 nan 8.290 nan 0.000 0.543 483 R N 0.931 121.286 120.500 -0.241 0.000 2.096 483 R HA 0.133 4.473 4.340 -0.000 0.000 0.235 483 R C 2.739 179.137 176.300 0.163 0.000 1.127 483 R CA 1.696 57.846 56.100 0.083 0.000 0.968 483 R CB -0.657 29.718 30.300 0.125 0.000 0.861 483 R HN 0.254 nan 8.270 nan 0.000 0.440 484 A N 0.240 123.140 122.820 0.134 0.000 1.933 484 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 484 A C 2.359 179.939 177.584 -0.007 0.000 1.175 484 A CA 1.704 53.767 52.037 0.043 0.000 0.628 484 A CB -0.991 17.965 19.000 -0.073 0.000 0.814 484 A HN 0.497 nan 8.150 nan 0.000 0.444 485 A N -0.189 122.628 122.820 -0.005 0.000 1.898 485 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 485 A C 1.912 179.525 177.584 0.049 0.000 1.181 485 A CA 1.562 53.615 52.037 0.027 0.000 0.620 485 A CB -0.532 18.517 19.000 0.082 0.000 0.819 485 A HN 0.629 nan 8.150 nan 0.000 0.442 486 E N -0.576 119.718 120.200 0.157 0.000 2.058 486 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 486 E C 2.095 178.808 176.600 0.189 0.000 0.997 486 E CA 1.398 57.967 56.400 0.282 0.000 0.801 486 E CB -0.172 29.688 29.700 0.267 0.000 0.746 486 E HN 0.814 nan 8.360 nan 0.000 0.450 487 E N 0.657 120.934 120.200 0.129 0.000 2.031 487 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 487 E C 2.214 178.821 176.600 0.012 0.000 0.994 487 E CA 1.193 57.651 56.400 0.098 0.000 0.800 487 E CB 0.155 29.938 29.700 0.138 0.000 0.752 487 E HN 0.030 nan 8.360 nan 0.000 0.447 488 V N 0.655 120.542 119.914 -0.045 0.000 2.255 488 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 488 V C 2.438 178.422 176.094 -0.183 0.000 1.051 488 V CA 1.686 63.925 62.300 -0.102 0.000 1.018 488 V CB -0.374 31.384 31.823 -0.108 0.000 0.641 488 V HN 0.222 nan 8.190 nan 0.000 0.445 489 V N -1.318 118.406 119.914 -0.316 0.000 2.407 489 V HA -0.111 4.009 4.120 -0.000 0.000 0.245 489 V C 1.918 177.599 176.094 -0.688 0.000 1.041 489 V CA 2.000 63.904 62.300 -0.660 0.000 1.040 489 V CB -0.555 30.514 31.823 -1.258 0.000 0.671 489 V HN 0.505 nan 8.190 nan 0.000 0.455 490 F N -0.281 119.577 119.950 -0.154 0.000 2.720 490 F HA 0.479 5.006 4.527 -0.000 0.000 0.301 490 F C 2.002 177.771 175.800 -0.052 0.000 1.103 490 F CA 0.698 58.639 58.000 -0.099 0.000 1.291 490 F CB 0.247 39.199 39.000 -0.079 0.000 1.086 490 F HN 0.241 nan 8.300 nan 0.000 0.592 491 G N 0.095 108.946 108.800 0.086 0.000 2.353 491 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.258 491 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.258 491 G C 0.115 175.064 174.900 0.083 0.000 1.013 491 G CA 0.728 45.864 45.100 0.060 0.000 0.622 491 G HN 0.352 nan 8.290 nan 0.000 0.535 492 D N -0.185 120.284 120.400 0.115 0.000 2.217 492 D HA 0.650 5.290 4.640 -0.000 0.000 0.248 492 D C 0.065 176.423 176.300 0.097 0.000 1.008 492 D CA -0.276 53.774 54.000 0.083 0.000 0.914 492 D CB 1.879 42.714 40.800 0.058 0.000 1.182 492 D HN 0.269 nan 8.370 nan 0.000 0.451 493 V N 1.223 121.178 119.914 0.069 0.000 2.864 493 V HA 0.587 4.707 4.120 -0.000 0.000 0.314 493 V C 0.604 176.718 176.094 0.034 0.000 1.073 493 V CA -0.767 61.577 62.300 0.073 0.000 0.956 493 V CB 1.819 33.691 31.823 0.082 0.000 1.023 493 V HN 0.804 nan 8.190 nan 0.000 0.435 494 T N -1.130 113.442 114.554 0.030 0.000 2.922 494 T HA 0.313 4.663 4.350 -0.000 0.000 0.281 494 T C 1.070 175.776 174.700 0.009 0.000 1.005 494 T CA 0.145 62.245 62.100 -0.000 0.000 0.982 494 T CB 1.447 70.296 68.868 -0.033 0.000 1.158 494 T HN 0.795 nan 8.240 nan 0.000 0.566 495 S N -0.999 114.696 115.700 -0.009 0.000 2.603 495 S HA 0.122 4.592 4.470 -0.000 0.000 0.229 495 S C 2.123 176.716 174.600 -0.013 0.000 0.972 495 S CA 0.357 58.553 58.200 -0.007 0.000 0.935 495 S CB -1.104 62.087 63.200 -0.014 0.000 0.769 495 S HN 1.025 nan 8.310 nan 0.000 0.536 496 G N 1.609 110.388 108.800 -0.035 0.000 2.432 496 G HA2 0.056 4.016 3.960 -0.000 0.000 0.219 496 G HA3 0.056 4.016 3.960 -0.000 0.000 0.219 496 G C 1.328 176.193 174.900 -0.058 0.000 1.135 496 G CA 0.479 45.509 45.100 -0.118 0.000 0.767 496 G HN 0.779 nan 8.290 nan 0.000 0.550 497 A N 0.444 123.326 122.820 0.104 0.000 2.278 497 A HA 0.659 4.979 4.320 -0.000 0.000 0.212 497 A C 2.451 180.108 177.584 0.123 0.000 1.213 497 A CA 1.210 53.392 52.037 0.241 0.000 0.840 497 A CB -0.280 18.877 19.000 0.261 0.000 0.866 497 A HN 0.564 nan 8.150 nan 0.000 0.489 498 A N 2.189 125.046 122.820 0.062 0.000 1.917 498 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 498 A C 1.877 179.487 177.584 0.044 0.000 1.182 498 A CA 1.959 54.019 52.037 0.037 0.000 0.633 498 A CB -1.013 17.997 19.000 0.017 0.000 0.819 498 A HN 0.902 nan 8.150 nan 0.000 0.448 499 N N -1.154 117.579 118.700 0.054 0.000 2.216 499 N HA -0.148 4.592 4.740 -0.000 0.000 0.183 499 N C 0.883 176.433 175.510 0.066 0.000 1.017 499 N CA 1.135 54.215 53.050 0.050 0.000 0.861 499 N CB -0.335 38.176 38.487 0.042 0.000 0.986 499 N HN 0.327 nan 8.380 nan 0.000 0.428 500 D N 1.239 121.705 120.400 0.111 0.000 2.123 500 D HA -0.018 4.622 4.640 -0.000 0.000 0.200 500 D C 2.097 178.448 176.300 0.085 0.000 0.976 500 D CA 0.642 54.719 54.000 0.128 0.000 0.831 500 D CB -0.119 40.827 40.800 0.243 0.000 0.974 500 D HN 0.359 nan 8.370 nan 0.000 0.469 501 I N 1.120 121.730 120.570 0.066 0.000 2.208 501 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 501 I C 2.512 178.641 176.117 0.019 0.000 1.097 501 I CA 1.147 62.461 61.300 0.023 0.000 1.363 501 I CB -0.155 37.844 38.000 -0.002 0.000 1.051 501 I HN 0.016 nan 8.210 nan 0.000 0.413 502 E N 1.037 121.252 120.200 0.025 0.000 2.058 502 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 502 E C 2.472 179.086 176.600 0.023 0.000 0.997 502 E CA 1.180 57.593 56.400 0.020 0.000 0.801 502 E CB -0.006 29.706 29.700 0.020 0.000 0.746 502 E HN 0.233 nan 8.360 nan 0.000 0.450 503 R N -0.098 120.420 120.500 0.030 0.000 2.083 503 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 503 R C 2.326 178.644 176.300 0.030 0.000 1.137 503 R CA 1.280 57.397 56.100 0.029 0.000 0.951 503 R CB -0.557 29.762 30.300 0.031 0.000 0.851 503 R HN 0.294 nan 8.270 nan 0.000 0.434 504 A N -0.147 122.695 122.820 0.037 0.000 1.933 504 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 504 A C 2.170 179.770 177.584 0.026 0.000 1.175 504 A CA 1.976 54.035 52.037 0.036 0.000 0.628 504 A CB -0.560 18.466 19.000 0.043 0.000 0.814 504 A HN 0.336 nan 8.150 nan 0.000 0.444 505 T N -0.862 113.704 114.554 0.020 0.000 2.896 505 T HA -0.067 4.283 4.350 -0.000 0.000 0.263 505 T C 1.805 176.517 174.700 0.020 0.000 1.050 505 T CA 1.232 63.342 62.100 0.015 0.000 1.140 505 T CB -0.121 68.752 68.868 0.008 0.000 0.877 505 T HN 0.658 nan 8.240 nan 0.000 0.457 506 E N 0.609 120.822 120.200 0.022 0.000 2.058 506 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 506 E C 2.048 178.663 176.600 0.025 0.000 0.997 506 E CA 1.058 57.472 56.400 0.024 0.000 0.801 506 E CB -0.195 29.518 29.700 0.022 0.000 0.746 506 E HN 0.467 nan 8.360 nan 0.000 0.450 507 I N 0.594 121.179 120.570 0.025 0.000 2.142 507 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 507 I C 2.554 178.688 176.117 0.028 0.000 1.078 507 I CA 1.045 62.361 61.300 0.026 0.000 1.343 507 I CB -0.354 37.662 38.000 0.028 0.000 1.046 507 I HN 0.158 nan 8.210 nan 0.000 0.405 508 A N 0.820 123.656 122.820 0.027 0.000 1.908 508 A HA -0.233 4.086 4.320 -0.000 0.000 0.218 508 A C 2.401 180.001 177.584 0.026 0.000 1.181 508 A CA 1.670 53.722 52.037 0.025 0.000 0.627 508 A CB -0.641 18.372 19.000 0.021 0.000 0.818 508 A HN 0.329 nan 8.150 nan 0.000 0.445 509 R N -0.603 119.913 120.500 0.027 0.000 2.096 509 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 509 R C 2.229 178.556 176.300 0.045 0.000 1.127 509 R CA 1.290 57.410 56.100 0.033 0.000 0.968 509 R CB -0.456 29.866 30.300 0.037 0.000 0.861 509 R HN 0.732 nan 8.270 nan 0.000 0.440 510 N N 0.834 119.559 118.700 0.041 0.000 2.188 510 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 510 N C 1.801 177.337 175.510 0.043 0.000 1.018 510 N CA 1.020 54.095 53.050 0.042 0.000 0.858 510 N CB 0.094 38.601 38.487 0.032 0.000 0.989 510 N HN 0.183 nan 8.380 nan 0.000 0.426 511 M N 0.299 119.921 119.600 0.038 0.000 2.108 511 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 511 M C 2.218 178.548 176.300 0.049 0.000 1.066 511 M CA 1.310 56.633 55.300 0.038 0.000 1.107 511 M CB -0.127 32.493 32.600 0.032 0.000 1.356 511 M HN -0.011 nan 8.290 nan 0.000 0.406 512 V N -1.126 118.819 119.914 0.052 0.000 2.488 512 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 512 V C 2.019 178.193 176.094 0.133 0.000 1.046 512 V CA 1.401 63.740 62.300 0.066 0.000 1.053 512 V CB -0.201 31.637 31.823 0.024 0.000 0.679 512 V HN 0.580 nan 8.190 nan 0.000 0.458 513 C N -1.078 118.298 119.300 0.126 0.000 2.791 513 C HA 0.141 4.601 4.460 -0.000 0.000 0.288 513 C C 2.380 177.449 174.990 0.131 0.000 1.271 513 C CA 0.055 59.188 59.018 0.193 0.000 1.726 513 C CB -0.245 27.588 27.740 0.156 0.000 2.145 513 C HN 0.599 nan 8.230 nan 0.000 0.572 514 Q N -0.358 119.488 119.800 0.077 0.000 2.342 514 Q HA 0.325 4.665 4.340 -0.000 0.000 0.261 514 Q C 1.446 177.457 176.000 0.019 0.000 0.841 514 Q CA 0.361 56.186 55.803 0.036 0.000 0.969 514 Q CB 0.331 29.089 28.738 0.033 0.000 1.136 514 Q HN 0.497 nan 8.270 nan 0.000 0.528 515 L N -0.405 120.836 121.223 0.031 0.000 2.640 515 L HA 0.368 4.708 4.340 -0.000 0.000 0.230 515 L C 0.789 177.673 176.870 0.023 0.000 1.123 515 L CA 0.286 55.139 54.840 0.022 0.000 0.900 515 L CB 0.244 42.318 42.059 0.024 0.000 1.146 515 L HN 0.368 nan 8.230 nan 0.000 0.484 516 G N 1.097 109.917 108.800 0.034 0.000 2.258 516 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.274 516 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.274 516 G C 0.518 175.443 174.900 0.041 0.000 1.021 516 G CA 0.476 45.599 45.100 0.039 0.000 0.798 516 G HN 0.405 nan 8.290 nan 0.000 0.507 517 M N 1.235 120.861 119.600 0.043 0.000 2.637 517 M HA 0.235 4.715 4.480 -0.000 0.000 0.286 517 M C 1.138 177.460 176.300 0.037 0.000 1.246 517 M CA 0.429 55.750 55.300 0.035 0.000 0.978 517 M CB 0.565 33.184 32.600 0.031 0.000 1.417 517 M HN 0.436 nan 8.290 nan 0.000 0.487 518 S N -1.123 114.605 115.700 0.047 0.000 2.608 518 S HA 0.344 4.814 4.470 -0.000 0.000 0.291 518 S C 0.778 175.398 174.600 0.033 0.000 1.146 518 S CA -0.774 57.448 58.200 0.037 0.000 1.043 518 S CB 1.615 64.836 63.200 0.036 0.000 1.037 518 S HN 0.435 nan 8.310 nan 0.000 0.520 519 E N 1.728 121.940 120.200 0.021 0.000 2.019 519 E HA -0.235 4.115 4.350 -0.000 0.000 0.208 519 E C 1.269 177.882 176.600 0.023 0.000 1.030 519 E CA 1.782 58.192 56.400 0.018 0.000 0.856 519 E CB -0.249 29.456 29.700 0.009 0.000 0.781 519 E HN 0.798 nan 8.360 nan 0.000 0.471 520 E N -0.134 120.074 120.200 0.014 0.000 2.400 520 E HA 0.085 4.435 4.350 -0.000 0.000 0.195 520 E C 1.741 178.361 176.600 0.033 0.000 1.012 520 E CA 0.091 56.499 56.400 0.013 0.000 0.875 520 E CB 0.321 30.014 29.700 -0.012 0.000 0.859 520 E HN 0.121 nan 8.360 nan 0.000 0.498 521 L N -0.771 120.482 121.223 0.050 0.000 2.509 521 L HA 0.251 4.591 4.340 -0.000 0.000 0.222 521 L C 0.963 178.001 176.870 0.279 0.000 1.123 521 L CA 0.286 55.203 54.840 0.128 0.000 0.856 521 L CB -0.073 42.019 42.059 0.055 0.000 0.985 521 L HN 0.205 nan 8.230 nan 0.000 0.456 522 G N 0.530 109.425 108.800 0.160 0.000 2.796 522 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.571 522 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.571 522 G C -2.540 172.409 174.900 0.083 0.000 1.370 522 G CA -0.569 44.601 45.100 0.117 0.000 0.856 522 G HN -0.001 nan 8.290 nan 0.000 0.538 523 P HA 0.467 nan 4.420 nan 0.000 0.220 523 P C -0.440 176.808 177.300 -0.086 0.000 1.806 523 P CA 0.016 63.106 63.100 -0.016 0.000 0.976 523 P CB -0.105 31.586 31.700 -0.015 0.000 1.952 524 L N 0.740 121.875 121.223 -0.147 0.000 2.370 524 L HA 0.690 5.030 4.340 -0.000 0.000 0.266 524 L C 0.189 176.758 176.870 -0.502 0.000 1.002 524 L CA -0.923 53.673 54.840 -0.406 0.000 0.818 524 L CB 2.083 43.727 42.059 -0.691 0.000 1.325 524 L HN -0.012 nan 8.230 nan 0.000 0.418 525 A N 1.940 124.463 122.820 -0.495 0.000 2.269 525 A HA 0.522 4.842 4.320 -0.000 0.000 0.302 525 A C -1.558 175.748 177.584 -0.464 0.000 1.266 525 A CA -0.198 51.641 52.037 -0.329 0.000 0.894 525 A CB -0.186 18.715 19.000 -0.165 0.000 1.147 525 A HN 0.656 nan 8.150 nan 0.000 0.537 526 W N 2.514 123.810 121.300 -0.006 0.000 2.278 526 W HA 0.546 5.206 4.660 -0.000 0.000 0.317 526 W C 0.673 177.297 176.519 0.175 0.000 1.030 526 W CA 0.639 57.985 57.345 0.000 0.000 1.334 526 W CB 1.473 30.759 29.460 -0.289 0.000 1.215 526 W HN 1.362 nan 8.180 nan 0.000 0.405 527 G N 2.388 111.481 108.800 0.488 0.000 2.539 527 G HA2 0.115 4.075 3.960 -0.000 0.000 0.686 527 G HA3 0.115 4.075 3.960 -0.000 0.000 0.686 527 G C -0.543 174.455 174.900 0.164 0.000 1.258 527 G CA -1.049 44.265 45.100 0.357 0.000 0.846 527 G HN 0.512 nan 8.290 nan 0.000 0.647 543 R N 1.697 122.130 120.500 -0.111 0.000 2.360 543 R HA 0.433 4.773 4.340 -0.000 0.000 0.318 543 R C -0.693 175.416 176.300 -0.319 0.000 0.950 543 R CA -0.380 55.527 56.100 -0.321 0.000 0.837 543 R CB 0.732 30.755 30.300 -0.462 0.000 1.165 543 R HN 0.648 nan 8.270 nan 0.000 0.458 544 N N 4.098 122.658 118.700 -0.233 0.000 2.535 544 N HA 0.102 4.842 4.740 -0.000 0.000 0.294 544 N C -1.509 174.067 175.510 0.110 0.000 1.408 544 N CA -0.422 52.606 53.050 -0.036 0.000 0.927 544 N CB 0.036 38.568 38.487 0.074 0.000 1.276 544 N HN 0.568 nan 8.380 nan 0.000 0.505 545 Y N -2.801 117.571 120.300 0.121 0.000 2.656 545 Y HA 0.668 5.218 4.550 -0.000 0.000 0.334 545 Y C -0.107 175.822 175.900 0.049 0.000 1.179 545 Y CA -1.721 56.462 58.100 0.138 0.000 1.050 545 Y CB 0.042 38.647 38.460 0.240 0.000 1.308 545 Y HN 0.020 nan 8.280 nan 0.000 0.456 546 S N -0.263 115.608 115.700 0.286 0.000 2.608 546 S HA 0.143 4.613 4.470 -0.000 0.000 0.261 546 S C 0.886 175.572 174.600 0.143 0.000 1.314 546 S CA 0.345 58.629 58.200 0.138 0.000 0.992 546 S CB 1.342 64.595 63.200 0.088 0.000 0.935 546 S HN 0.902 nan 8.310 nan 0.000 0.564 547 E N 0.596 120.835 120.200 0.064 0.000 2.077 547 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 547 E C 1.816 178.426 176.600 0.015 0.000 0.989 547 E CA 1.887 58.312 56.400 0.043 0.000 0.800 547 E CB -0.435 29.275 29.700 0.017 0.000 0.746 547 E HN 0.802 nan 8.360 nan 0.000 0.452 548 E N -0.667 119.531 120.200 -0.004 0.000 2.097 548 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 548 E C 2.017 178.554 176.600 -0.105 0.000 1.000 548 E CA 1.565 57.939 56.400 -0.042 0.000 0.804 548 E CB 0.030 29.708 29.700 -0.036 0.000 0.740 548 E HN 0.180 nan 8.360 nan 0.000 0.454 549 V N 0.802 120.628 119.914 -0.147 0.000 2.379 549 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 549 V C 2.275 178.168 176.094 -0.334 0.000 1.044 549 V CA 1.481 63.554 62.300 -0.378 0.000 1.036 549 V CB -0.615 30.799 31.823 -0.681 0.000 0.664 549 V HN 0.333 nan 8.190 nan 0.000 0.453 550 A N 0.305 123.093 122.820 -0.054 0.000 1.884 550 A HA -0.331 3.989 4.320 -0.000 0.000 0.219 550 A C 2.599 180.153 177.584 -0.049 0.000 1.197 550 A CA 2.809 54.883 52.037 0.062 0.000 0.637 550 A CB -1.019 18.082 19.000 0.170 0.000 0.827 550 A HN 0.598 nan 8.150 nan 0.000 0.450 551 S N -0.763 114.904 115.700 -0.054 0.000 2.402 551 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 551 S C 1.918 176.466 174.600 -0.087 0.000 1.021 551 S CA 1.671 59.837 58.200 -0.055 0.000 0.974 551 S CB -0.298 62.878 63.200 -0.041 0.000 0.800 551 S HN 0.592 nan 8.310 nan 0.000 0.484 552 K N 0.413 120.729 120.400 -0.140 0.000 2.103 552 K HA 0.192 4.512 4.320 -0.000 0.000 0.204 552 K C 1.977 178.475 176.600 -0.169 0.000 1.052 552 K CA 1.303 57.496 56.287 -0.156 0.000 0.945 552 K CB -0.235 32.140 32.500 -0.208 0.000 0.722 552 K HN 0.427 nan 8.250 nan 0.000 0.443 553 I N 1.460 121.895 120.570 -0.226 0.000 2.179 553 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 553 I C 1.584 177.645 176.117 -0.094 0.000 1.088 553 I CA 1.238 62.422 61.300 -0.194 0.000 1.357 553 I CB -0.316 37.532 38.000 -0.252 0.000 1.051 553 I HN 0.161 nan 8.210 nan 0.000 0.409 554 D N 0.876 121.234 120.400 -0.069 0.000 2.104 554 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 554 D C 2.087 178.367 176.300 -0.034 0.000 0.994 554 D CA 1.245 55.223 54.000 -0.036 0.000 0.830 554 D CB -0.291 40.494 40.800 -0.024 0.000 0.959 554 D HN 0.404 nan 8.370 nan 0.000 0.452 555 E N 0.484 120.658 120.200 -0.043 0.000 2.070 555 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 555 E C 2.038 178.620 176.600 -0.029 0.000 1.004 555 E CA 0.829 57.209 56.400 -0.033 0.000 0.805 555 E CB 0.044 29.720 29.700 -0.040 0.000 0.744 555 E HN 0.311 nan 8.360 nan 0.000 0.451 556 E N 0.347 120.523 120.200 -0.040 0.000 2.072 556 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 556 E C 2.360 178.951 176.600 -0.014 0.000 0.982 556 E CA 0.558 56.941 56.400 -0.028 0.000 0.803 556 E CB -0.089 29.587 29.700 -0.041 0.000 0.755 556 E HN 0.100 nan 8.360 nan 0.000 0.453 557 V N 1.961 121.864 119.914 -0.018 0.000 2.295 557 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 557 V C 2.581 178.675 176.094 -0.000 0.000 1.049 557 V CA 1.840 64.137 62.300 -0.005 0.000 1.024 557 V CB -0.446 31.374 31.823 -0.005 0.000 0.648 557 V HN 0.226 nan 8.190 nan 0.000 0.447 558 K N 0.062 120.459 120.400 -0.005 0.000 2.103 558 K HA -0.279 4.041 4.320 -0.000 0.000 0.207 558 K C 2.275 178.880 176.600 0.008 0.000 1.048 558 K CA 2.044 58.330 56.287 -0.002 0.000 0.930 558 K CB -0.125 32.372 32.500 -0.006 0.000 0.716 558 K HN 0.401 nan 8.250 nan 0.000 0.444 559 K N 0.567 120.971 120.400 0.007 0.000 2.062 559 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 559 K C 2.076 178.690 176.600 0.022 0.000 1.051 559 K CA 0.997 57.292 56.287 0.013 0.000 0.941 559 K CB -0.012 32.491 32.500 0.006 0.000 0.719 559 K HN 0.101 nan 8.250 nan 0.000 0.440 560 I N 0.455 121.037 120.570 0.020 0.000 2.179 560 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 560 I C 2.130 178.270 176.117 0.039 0.000 1.088 560 I CA 0.947 62.264 61.300 0.027 0.000 1.357 560 I CB -0.128 37.886 38.000 0.023 0.000 1.051 560 I HN -0.005 nan 8.210 nan 0.000 0.409 561 V N 0.245 120.179 119.914 0.034 0.000 2.307 561 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 561 V C 2.493 178.631 176.094 0.074 0.000 1.045 561 V CA 2.407 64.731 62.300 0.041 0.000 1.024 561 V CB -0.811 31.019 31.823 0.012 0.000 0.651 561 V HN 0.454 nan 8.190 nan 0.000 0.449 562 T N 0.177 114.771 114.554 0.067 0.000 2.746 562 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 562 T C 1.885 176.662 174.700 0.129 0.000 1.039 562 T CA 1.620 63.787 62.100 0.112 0.000 1.142 562 T CB -0.368 68.544 68.868 0.074 0.000 0.866 562 T HN 0.387 nan 8.240 nan 0.000 0.444 563 N N 0.663 119.411 118.700 0.080 0.000 2.084 563 N HA -0.072 4.668 4.740 -0.000 0.000 0.190 563 N C 2.049 177.600 175.510 0.067 0.000 1.030 563 N CA 0.974 54.060 53.050 0.061 0.000 0.849 563 N CB -0.756 37.755 38.487 0.041 0.000 1.012 563 N HN 0.397 nan 8.380 nan 0.000 0.423 564 C N -0.028 119.321 119.300 0.081 0.000 2.422 564 C HA -0.078 4.382 4.460 -0.000 0.000 0.279 564 C C 2.486 177.551 174.990 0.126 0.000 1.305 564 C CA -0.086 58.983 59.018 0.085 0.000 1.757 564 C CB -1.324 26.465 27.740 0.083 0.000 1.962 564 C HN 0.425 nan 8.230 nan 0.000 0.499 565 Y N 2.226 122.532 120.300 0.011 0.000 2.133 565 Y HA -0.108 4.442 4.550 -0.000 0.000 0.287 565 Y C 2.417 178.320 175.900 0.005 0.000 1.134 565 Y CA 1.644 59.748 58.100 0.008 0.000 1.133 565 Y CB -0.544 37.922 38.460 0.009 0.000 0.987 565 Y HN 0.225 nan 8.280 nan 0.000 0.502 566 E N 0.428 120.595 120.200 -0.054 0.000 2.085 566 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 566 E C 2.370 178.898 176.600 -0.120 0.000 0.994 566 E CA 1.419 57.734 56.400 -0.141 0.000 0.801 566 E CB -0.455 29.224 29.700 -0.035 0.000 0.743 566 E HN 0.497 nan 8.360 nan 0.000 0.453 567 R N 0.497 120.968 120.500 -0.049 0.000 2.081 567 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 567 R C 2.240 178.518 176.300 -0.037 0.000 1.131 567 R CA 1.376 57.460 56.100 -0.027 0.000 0.960 567 R CB -0.198 30.106 30.300 0.006 0.000 0.856 567 R HN 0.128 nan 8.270 nan 0.000 0.436 568 A N 1.465 124.258 122.820 -0.045 0.000 1.892 568 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 568 A C 2.037 179.562 177.584 -0.099 0.000 1.188 568 A CA 1.791 53.798 52.037 -0.050 0.000 0.631 568 A CB -0.439 18.547 19.000 -0.024 0.000 0.822 568 A HN 0.365 nan 8.150 nan 0.000 0.447 569 K N -0.488 119.787 120.400 -0.208 0.000 2.097 569 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 569 K C 1.964 178.496 176.600 -0.113 0.000 1.049 569 K CA 1.505 57.664 56.287 -0.214 0.000 0.933 569 K CB -0.188 32.107 32.500 -0.341 0.000 0.717 569 K HN 0.648 nan 8.250 nan 0.000 0.442 570 E N 0.689 120.836 120.200 -0.088 0.000 2.077 570 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 570 E C 2.062 178.658 176.600 -0.006 0.000 0.989 570 E CA 0.987 57.358 56.400 -0.048 0.000 0.800 570 E CB -0.122 29.557 29.700 -0.036 0.000 0.746 570 E HN 0.312 nan 8.360 nan 0.000 0.452 571 I N 1.058 121.646 120.570 0.030 0.000 2.252 571 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 571 I C 2.297 178.517 176.117 0.172 0.000 1.102 571 I CA 0.584 61.967 61.300 0.139 0.000 1.385 571 I CB -0.187 37.876 38.000 0.104 0.000 1.064 571 I HN 0.119 nan 8.210 nan 0.000 0.414 572 I N 0.889 121.498 120.570 0.065 0.000 2.163 572 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 572 I C 2.658 178.799 176.117 0.039 0.000 1.085 572 I CA 1.717 63.050 61.300 0.055 0.000 1.347 572 I CB -1.222 36.774 38.000 -0.008 0.000 1.044 572 I HN 0.265 nan 8.210 nan 0.000 0.408 573 R N 0.440 120.933 120.500 -0.013 0.000 2.092 573 R HA -0.167 4.173 4.340 -0.000 0.000 0.231 573 R C 2.256 178.517 176.300 -0.065 0.000 1.119 573 R CA 1.106 57.180 56.100 -0.043 0.000 0.970 573 R CB -0.246 30.017 30.300 -0.061 0.000 0.864 573 R HN 0.325 nan 8.270 nan 0.000 0.440 574 K N -0.049 120.299 120.400 -0.086 0.000 2.148 574 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 574 K C 0.393 176.743 176.600 -0.416 0.000 1.050 574 K CA 1.252 57.391 56.287 -0.246 0.000 0.942 574 K CB 0.198 32.523 32.500 -0.291 0.000 0.724 574 K HN 0.182 nan 8.250 nan 0.000 0.446 575 Y N -0.225 120.064 120.300 -0.019 0.000 2.720 575 Y HA 0.186 4.736 4.550 -0.000 0.000 0.277 575 Y C 1.356 177.255 175.900 -0.003 0.000 1.144 575 Y CA -0.650 57.444 58.100 -0.011 0.000 1.221 575 Y CB 0.631 39.085 38.460 -0.010 0.000 1.163 575 Y HN -0.013 nan 8.280 nan 0.000 0.537 576 R N 1.359 121.899 120.500 0.066 0.000 2.083 576 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 576 R C 1.574 177.916 176.300 0.070 0.000 1.137 576 R CA 1.908 58.043 56.100 0.058 0.000 0.951 576 R CB -0.079 30.222 30.300 0.001 0.000 0.851 576 R HN 0.237 nan 8.270 nan 0.000 0.434 577 K N 0.163 120.591 120.400 0.047 0.000 2.057 577 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 577 K C 2.056 178.691 176.600 0.058 0.000 1.050 577 K CA 1.624 57.936 56.287 0.042 0.000 0.935 577 K CB -0.091 32.421 32.500 0.020 0.000 0.715 577 K HN 0.383 nan 8.250 nan 0.000 0.439 578 Q N 0.958 120.809 119.800 0.085 0.000 2.172 578 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 578 Q C 2.215 178.247 176.000 0.053 0.000 0.964 578 Q CA 0.922 56.770 55.803 0.076 0.000 0.855 578 Q CB -0.567 28.240 28.738 0.116 0.000 0.918 578 Q HN 0.233 nan 8.270 nan 0.000 0.444 579 L N 2.380 123.651 121.223 0.081 0.000 2.012 579 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 579 L C 1.573 178.449 176.870 0.010 0.000 1.073 579 L CA 2.158 57.035 54.840 0.062 0.000 0.748 579 L CB -0.624 41.517 42.059 0.137 0.000 0.891 579 L HN -0.002 nan 8.230 nan 0.000 0.431 580 D N -0.620 119.820 120.400 0.067 0.000 2.144 580 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 580 D C 1.900 178.186 176.300 -0.024 0.000 0.984 580 D CA 1.035 55.063 54.000 0.047 0.000 0.834 580 D CB -0.253 40.605 40.800 0.097 0.000 0.955 580 D HN 0.410 nan 8.370 nan 0.000 0.465 581 N N 0.563 119.258 118.700 -0.008 0.000 2.106 581 N HA -0.055 4.685 4.740 -0.000 0.000 0.188 581 N C 2.091 177.575 175.510 -0.042 0.000 1.029 581 N CA 0.359 53.399 53.050 -0.016 0.000 0.848 581 N CB -0.321 38.166 38.487 -0.000 0.000 1.007 581 N HN 0.238 nan 8.380 nan 0.000 0.423 582 I N 0.346 120.885 120.570 -0.051 0.000 2.208 582 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 582 I C 2.051 178.105 176.117 -0.105 0.000 1.097 582 I CA 0.788 62.050 61.300 -0.064 0.000 1.363 582 I CB -0.172 37.794 38.000 -0.057 0.000 1.051 582 I HN -0.076 nan 8.210 nan 0.000 0.413 583 V N 0.636 120.435 119.914 -0.192 0.000 2.427 583 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 583 V C 2.484 178.483 176.094 -0.157 0.000 1.051 583 V CA 2.150 64.280 62.300 -0.283 0.000 1.048 583 V CB -0.633 30.767 31.823 -0.706 0.000 0.666 583 V HN 0.543 nan 8.190 nan 0.000 0.456 584 E N 0.178 120.313 120.200 -0.108 0.000 2.110 584 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 584 E C 2.139 178.717 176.600 -0.036 0.000 0.988 584 E CA 1.713 58.083 56.400 -0.049 0.000 0.804 584 E CB -0.164 29.520 29.700 -0.026 0.000 0.745 584 E HN 0.638 nan 8.360 nan 0.000 0.458 585 I N 0.338 120.884 120.570 -0.039 0.000 2.286 585 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 585 I C 2.383 178.484 176.117 -0.026 0.000 1.104 585 I CA 0.203 61.487 61.300 -0.027 0.000 1.397 585 I CB -0.154 37.831 38.000 -0.024 0.000 1.072 585 I HN 0.207 nan 8.210 nan 0.000 0.417 586 L N 0.727 121.928 121.223 -0.037 0.000 2.042 586 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 586 L C 2.308 179.167 176.870 -0.018 0.000 1.076 586 L CA 1.877 56.700 54.840 -0.028 0.000 0.749 586 L CB -0.617 41.417 42.059 -0.041 0.000 0.893 586 L HN 0.170 nan 8.230 nan 0.000 0.432 587 L N -1.169 120.040 121.223 -0.024 0.000 2.131 587 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 587 L C 2.447 179.315 176.870 -0.003 0.000 1.092 587 L CA 1.286 56.122 54.840 -0.007 0.000 0.759 587 L CB -0.293 41.764 42.059 -0.003 0.000 0.903 587 L HN 0.380 nan 8.230 nan 0.000 0.435 588 E N 0.254 120.449 120.200 -0.009 0.000 2.033 588 E HA -0.141 4.209 4.350 -0.000 0.000 0.189 588 E C 1.942 178.537 176.600 -0.008 0.000 0.979 588 E CA 0.913 57.308 56.400 -0.008 0.000 0.802 588 E CB 0.291 29.985 29.700 -0.011 0.000 0.763 588 E HN 0.303 nan 8.360 nan 0.000 0.449 589 K N -0.457 119.939 120.400 -0.008 0.000 2.352 589 K HA 0.091 4.411 4.320 -0.000 0.000 0.194 589 K C 0.364 176.965 176.600 0.000 0.000 1.038 589 K CA 0.727 57.010 56.287 -0.005 0.000 1.023 589 K CB 0.576 33.072 32.500 -0.006 0.000 0.840 589 K HN 0.097 nan 8.250 nan 0.000 0.519 590 E N -0.370 119.831 120.200 0.002 0.000 4.278 590 E HA -0.160 4.190 4.350 -0.000 0.000 0.339 590 E C -0.597 176.010 176.600 0.012 0.000 0.624 590 E CA 1.426 57.832 56.400 0.009 0.000 1.405 590 E CB -0.901 28.808 29.700 0.014 0.000 1.797 590 E HN 0.180 nan 8.360 nan 0.000 0.400 591 T N 0.728 115.287 114.554 0.009 0.000 3.170 591 T HA 0.565 4.915 4.350 -0.000 0.000 0.315 591 T C -0.307 174.397 174.700 0.007 0.000 0.967 591 T CA -0.511 61.596 62.100 0.012 0.000 1.024 591 T CB 0.974 69.851 68.868 0.014 0.000 1.018 591 T HN 0.332 nan 8.240 nan 0.000 0.449 592 I N -0.215 120.359 120.570 0.007 0.000 2.562 592 I HA 0.766 4.936 4.170 -0.000 0.000 0.301 592 I C -0.191 175.931 176.117 0.008 0.000 1.003 592 I CA -0.910 60.392 61.300 0.003 0.000 1.127 592 I CB 1.517 39.513 38.000 -0.006 0.000 1.304 592 I HN 0.233 nan 8.210 nan 0.000 0.446 593 E N 3.659 123.863 120.200 0.006 0.000 2.319 593 E HA 0.212 4.562 4.350 -0.000 0.000 0.268 593 E C 0.883 177.483 176.600 0.000 0.000 1.050 593 E CA 0.020 56.426 56.400 0.011 0.000 0.878 593 E CB 1.579 31.285 29.700 0.011 0.000 1.066 593 E HN 0.915 nan 8.360 nan 0.000 0.406 594 G N 2.390 111.189 108.800 -0.002 0.000 2.514 594 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.217 594 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.217 594 G C 0.941 175.823 174.900 -0.030 0.000 1.198 594 G CA 0.884 45.966 45.100 -0.030 0.000 0.780 594 G HN 0.433 nan 8.290 nan 0.000 0.565 595 D N 0.015 120.403 120.400 -0.020 0.000 2.172 595 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 595 D C 2.214 178.504 176.300 -0.017 0.000 0.999 595 D CA 1.297 55.286 54.000 -0.018 0.000 0.856 595 D CB -0.214 40.581 40.800 -0.008 0.000 0.934 595 D HN 0.602 nan 8.370 nan 0.000 0.453 596 E N -0.442 119.750 120.200 -0.014 0.000 2.106 596 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 596 E C 2.112 178.701 176.600 -0.018 0.000 0.984 596 E CA 0.383 56.775 56.400 -0.013 0.000 0.806 596 E CB -0.029 29.665 29.700 -0.010 0.000 0.750 596 E HN 0.255 nan 8.360 nan 0.000 0.458 597 L N 0.743 121.952 121.223 -0.024 0.000 2.044 597 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 597 L C 2.336 179.182 176.870 -0.039 0.000 1.075 597 L CA 1.350 56.171 54.840 -0.031 0.000 0.747 597 L CB -0.157 41.881 42.059 -0.035 0.000 0.903 597 L HN -0.058 nan 8.230 nan 0.000 0.435 598 R N -0.201 120.272 120.500 -0.044 0.000 2.127 598 R HA -0.222 4.118 4.340 -0.000 0.000 0.238 598 R C 2.361 178.643 176.300 -0.031 0.000 1.134 598 R CA 1.740 57.811 56.100 -0.048 0.000 0.975 598 R CB -0.579 29.692 30.300 -0.048 0.000 0.865 598 R HN 0.502 nan 8.270 nan 0.000 0.447 599 R N 1.334 121.821 120.500 -0.022 0.000 2.066 599 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 599 R C 1.990 178.287 176.300 -0.006 0.000 1.131 599 R CA 1.516 57.609 56.100 -0.012 0.000 0.955 599 R CB -0.535 29.759 30.300 -0.009 0.000 0.851 599 R HN 0.145 nan 8.270 nan 0.000 0.432 600 I N 0.741 121.306 120.570 -0.008 0.000 2.226 600 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 600 I C 1.232 177.357 176.117 0.012 0.000 1.100 600 I CA 0.665 61.965 61.300 0.000 0.000 1.374 600 I CB -0.241 37.756 38.000 -0.005 0.000 1.057 600 I HN 0.193 nan 8.210 nan 0.000 0.413 601 L N 1.670 122.891 121.223 -0.005 0.000 2.834 601 L HA -0.089 4.251 4.340 -0.000 0.000 0.252 601 L C 2.051 178.940 176.870 0.032 0.000 1.152 601 L CA 0.755 55.595 54.840 0.001 0.000 0.898 601 L CB -1.997 40.007 42.059 -0.092 0.000 1.078 601 L HN 0.370 nan 8.230 nan 0.000 0.439 602 S N -0.310 115.406 115.700 0.027 0.000 1.886 602 S HA -0.258 4.212 4.470 -0.000 0.000 0.534 602 S C 0.775 175.399 174.600 0.039 0.000 0.917 602 S CA 1.738 59.954 58.200 0.026 0.000 3.356 602 S CB -0.756 62.458 63.200 0.024 0.000 2.336 602 S HN 0.670 nan 8.310 nan 0.000 0.546 603 E N 0.000 120.228 120.200 0.047 0.000 2.725 603 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 603 E CA 0.000 nan 56.400 nan 0.000 0.976 603 E CB 0.000 nan 29.700 nan 0.000 0.812 603 E HN 0.000 nan 8.360 nan 0.000 0.440