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 2hod_1_K DATA FIRST_RESID 153 DATA SEQUENCE IDETVNSNIP TNLRVLRSIL ENLRSKIQKL ESDVSAQMEY CRTPCTVScN DATA SEQUENCE IPVVSGKEcE EIIRKGGETS EMYLIQPDSS VKPYRVYcDM NTENGGWTVI DATA SEQUENCE QNRQDGSVDF GRKWDPYKQG FGNVATNTDG KNYcGLPGEY WLGNDKISQL DATA SEQUENCE TRMGPTELLI EMEDWKGDKV KAHYGGFTVQ NEANKYQISV NKYRGTAGNA DATA SEQUENCE LMDGASQLMG ENRTMTIHNG MFFSTYDRDN DGWLTSDPRK QcSKEDGGGW DATA SEQUENCE WYNRcHAANP NGRYYWGGQY TWDMAKHGTD DGVVWMNWKG SWYSMRKMSM DATA SEQUENCE KIRPF 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 153 I HA 0.000 nan 4.170 nan 0.000 0.288 153 I C 0.000 176.116 176.117 -0.001 0.000 1.063 153 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 153 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 154 D N 1.838 122.237 120.400 -0.001 0.000 2.648 154 D HA -0.027 4.612 4.640 -0.000 0.000 0.261 154 D C 1.906 178.205 176.300 -0.001 0.000 1.261 154 D CA 1.122 55.122 54.000 -0.001 0.000 1.011 154 D CB 0.344 41.144 40.800 -0.001 0.000 1.092 154 D HN 0.309 nan 8.370 nan 0.000 0.417 155 E N 0.698 120.897 120.200 -0.001 0.000 2.150 155 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 155 E C 1.205 177.804 176.600 -0.001 0.000 0.985 155 E CA 1.187 57.586 56.400 -0.001 0.000 0.814 155 E CB -0.165 29.534 29.700 -0.001 0.000 0.752 155 E HN 0.142 nan 8.360 nan 0.000 0.466 156 T N 1.717 116.270 114.554 -0.001 0.000 2.019 156 T HA -0.369 3.981 4.350 -0.000 0.000 0.163 156 T C 1.892 176.591 174.700 -0.002 0.000 1.761 156 T CA 3.601 65.700 62.100 -0.002 0.000 0.929 156 T CB -1.698 67.169 68.868 -0.001 0.000 0.787 156 T HN 0.408 nan 8.240 nan 0.000 0.427 157 V N 0.894 120.807 119.914 -0.002 0.000 2.453 157 V HA -0.336 3.784 4.120 -0.000 0.000 0.270 157 V C 1.258 177.350 176.094 -0.002 0.000 1.143 157 V CA 2.726 65.025 62.300 -0.002 0.000 1.128 157 V CB -1.027 30.795 31.823 -0.002 0.000 0.711 157 V HN 0.730 nan 8.190 nan 0.000 0.463 158 N N -1.200 117.499 118.700 -0.002 0.000 2.204 158 N HA 0.299 5.039 4.740 -0.000 0.000 0.219 158 N C 1.007 176.516 175.510 -0.002 0.000 1.151 158 N CA 0.628 53.676 53.050 -0.002 0.000 0.867 158 N CB 1.013 39.499 38.487 -0.002 0.000 1.043 158 N HN 0.512 nan 8.380 nan 0.000 0.516 159 S N -1.028 114.671 115.700 -0.002 0.000 2.506 159 S HA 0.209 4.679 4.470 -0.000 0.000 0.255 159 S C 0.360 174.959 174.600 -0.002 0.000 0.976 159 S CA -0.340 57.859 58.200 -0.002 0.000 1.493 159 S CB -0.035 63.163 63.200 -0.002 0.000 1.241 159 S HN 0.218 nan 8.310 nan 0.000 0.655 160 N N 1.007 119.705 118.700 -0.002 0.000 2.648 160 N HA 0.368 5.108 4.740 -0.000 0.000 0.234 160 N C 1.376 176.884 175.510 -0.002 0.000 1.034 160 N CA 0.463 53.511 53.050 -0.002 0.000 1.205 160 N CB 0.028 38.514 38.487 -0.002 0.000 1.573 160 N HN 0.069 nan 8.380 nan 0.000 0.615 161 I N 2.193 122.762 120.570 -0.002 0.000 2.141 161 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 161 I C -1.079 175.037 176.117 -0.003 0.000 1.035 161 I CA 1.847 63.146 61.300 -0.002 0.000 1.302 161 I CB -1.218 36.780 38.000 -0.002 0.000 1.006 161 I HN 0.206 nan 8.210 nan 0.000 0.413 162 P HA -0.188 nan 4.420 nan 0.000 0.203 162 P C 0.729 178.027 177.300 -0.003 0.000 1.087 162 P CA 2.186 65.284 63.100 -0.003 0.000 0.952 162 P CB -0.386 31.313 31.700 -0.003 0.000 0.758 163 T N -3.035 111.517 114.554 -0.003 0.000 4.320 163 T HA 0.144 4.494 4.350 -0.000 0.000 0.221 163 T C 0.624 175.322 174.700 -0.003 0.000 0.896 163 T CA -0.091 62.007 62.100 -0.004 0.000 0.928 163 T CB -1.300 67.566 68.868 -0.003 0.000 1.369 163 T HN 0.136 nan 8.240 nan 0.000 0.836 164 N N 0.160 118.858 118.700 -0.004 0.000 1.842 164 N HA -0.001 4.739 4.740 -0.000 0.000 0.226 164 N C 0.375 175.883 175.510 -0.004 0.000 1.431 164 N CA -0.017 53.031 53.050 -0.003 0.000 0.722 164 N CB 0.324 38.809 38.487 -0.003 0.000 1.040 164 N HN 0.428 nan 8.380 nan 0.000 0.534 165 L N 0.645 121.866 121.223 -0.004 0.000 2.803 165 L HA 0.483 4.823 4.340 -0.000 0.000 0.246 165 L C 1.883 178.750 176.870 -0.005 0.000 1.100 165 L CA 0.502 55.339 54.840 -0.004 0.000 0.919 165 L CB -0.103 41.954 42.059 -0.004 0.000 1.285 165 L HN -0.128 nan 8.230 nan 0.000 0.522 166 R N 0.104 120.601 120.500 -0.005 0.000 2.075 166 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 166 R C 2.187 178.483 176.300 -0.006 0.000 1.126 166 R CA 1.812 57.909 56.100 -0.005 0.000 0.963 166 R CB -0.878 29.419 30.300 -0.005 0.000 0.858 166 R HN 0.445 nan 8.270 nan 0.000 0.435 167 V N -0.651 119.259 119.914 -0.006 0.000 2.343 167 V HA -0.168 3.951 4.120 -0.000 0.000 0.247 167 V C 2.299 178.388 176.094 -0.008 0.000 1.051 167 V CA 1.389 63.685 62.300 -0.007 0.000 1.036 167 V CB -0.817 31.002 31.823 -0.007 0.000 0.654 167 V HN 0.080 nan 8.190 nan 0.000 0.451 168 L N 0.039 121.258 121.223 -0.007 0.000 2.447 168 L HA -0.083 4.257 4.340 -0.000 0.000 0.225 168 L C 2.673 179.538 176.870 -0.008 0.000 1.148 168 L CA 2.041 56.876 54.840 -0.007 0.000 0.808 168 L CB -1.402 40.653 42.059 -0.006 0.000 0.928 168 L HN 0.521 nan 8.230 nan 0.000 0.448 169 R N -0.703 119.792 120.500 -0.008 0.000 2.052 169 R HA -0.099 4.241 4.340 -0.000 0.000 0.224 169 R C 2.607 178.902 176.300 -0.009 0.000 1.149 169 R CA 1.332 57.427 56.100 -0.008 0.000 0.962 169 R CB -0.026 30.269 30.300 -0.007 0.000 0.856 169 R HN 0.184 nan 8.270 nan 0.000 0.433 170 S N 0.785 116.480 115.700 -0.009 0.000 2.363 170 S HA -0.175 4.295 4.470 -0.000 0.000 0.218 170 S C 2.053 176.646 174.600 -0.012 0.000 1.035 170 S CA 1.831 60.025 58.200 -0.010 0.000 1.043 170 S CB -0.471 62.723 63.200 -0.010 0.000 0.986 170 S HN 0.379 nan 8.310 nan 0.000 0.423 171 I N 1.390 121.952 120.570 -0.012 0.000 2.182 171 I HA -0.273 3.896 4.170 -0.000 0.000 0.248 171 I C 2.364 178.472 176.117 -0.015 0.000 1.073 171 I CA 1.591 62.883 61.300 -0.014 0.000 1.335 171 I CB -0.511 37.481 38.000 -0.014 0.000 1.031 171 I HN 0.364 nan 8.210 nan 0.000 0.420 172 L N -0.047 121.168 121.223 -0.013 0.000 2.109 172 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 172 L C 2.534 179.396 176.870 -0.014 0.000 1.086 172 L CA 1.223 56.055 54.840 -0.013 0.000 0.760 172 L CB -0.457 41.595 42.059 -0.012 0.000 0.910 172 L HN 0.230 nan 8.230 nan 0.000 0.437 173 E N -0.150 120.042 120.200 -0.013 0.000 2.072 173 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 173 E C 1.852 178.444 176.600 -0.014 0.000 0.985 173 E CA 0.909 57.301 56.400 -0.013 0.000 0.801 173 E CB -0.118 29.575 29.700 -0.011 0.000 0.750 173 E HN 0.372 nan 8.360 nan 0.000 0.452 174 N N 1.282 119.973 118.700 -0.015 0.000 2.058 174 N HA -0.151 4.589 4.740 -0.000 0.000 0.191 174 N C 1.829 177.328 175.510 -0.019 0.000 1.037 174 N CA 1.061 54.101 53.050 -0.017 0.000 0.848 174 N CB -0.149 38.327 38.487 -0.018 0.000 1.021 174 N HN 0.149 nan 8.380 nan 0.000 0.422 175 L N 0.661 121.872 121.223 -0.020 0.000 2.265 175 L HA -0.086 4.253 4.340 -0.000 0.000 0.215 175 L C 2.606 179.464 176.870 -0.020 0.000 1.117 175 L CA 0.716 55.543 54.840 -0.021 0.000 0.782 175 L CB -0.339 41.707 42.059 -0.022 0.000 0.914 175 L HN 0.283 nan 8.230 nan 0.000 0.441 176 R N -0.125 120.364 120.500 -0.018 0.000 2.093 176 R HA -0.051 4.289 4.340 -0.000 0.000 0.224 176 R C 1.731 178.021 176.300 -0.018 0.000 1.101 176 R CA 1.159 57.248 56.100 -0.017 0.000 0.979 176 R CB 0.080 30.371 30.300 -0.015 0.000 0.877 176 R HN 0.087 nan 8.270 nan 0.000 0.441 177 S N 0.419 116.109 115.700 -0.018 0.000 2.710 177 S HA 0.157 4.627 4.470 -0.000 0.000 0.224 177 S C 0.602 175.190 174.600 -0.020 0.000 0.948 177 S CA -0.103 58.086 58.200 -0.018 0.000 0.949 177 S CB 0.414 63.604 63.200 -0.017 0.000 0.778 177 S HN 0.216 nan 8.310 nan 0.000 0.498 178 K N 0.792 121.179 120.400 -0.022 0.000 2.380 178 K HA 0.367 4.687 4.320 -0.000 0.000 0.200 178 K C 1.671 178.256 176.600 -0.025 0.000 1.201 178 K CA 0.201 56.473 56.287 -0.024 0.000 0.916 178 K CB -0.246 32.238 32.500 -0.026 0.000 1.187 178 K HN 0.295 nan 8.250 nan 0.000 0.498 179 I N 2.557 123.112 120.570 -0.024 0.000 2.127 179 I HA -0.343 3.827 4.170 -0.000 0.000 0.241 179 I C 2.381 178.484 176.117 -0.024 0.000 1.075 179 I CA 1.764 63.050 61.300 -0.023 0.000 1.334 179 I CB -0.395 37.592 38.000 -0.022 0.000 1.040 179 I HN 0.184 nan 8.210 nan 0.000 0.405 180 Q N 0.912 120.699 119.800 -0.022 0.000 2.291 180 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 180 Q C 1.986 177.971 176.000 -0.026 0.000 0.976 180 Q CA 1.313 57.102 55.803 -0.023 0.000 0.875 180 Q CB -0.378 28.348 28.738 -0.021 0.000 0.927 180 Q HN 0.235 nan 8.270 nan 0.000 0.450 181 K N 1.001 121.386 120.400 -0.025 0.000 2.031 181 K HA 0.035 4.355 4.320 -0.000 0.000 0.205 181 K C 1.901 178.483 176.600 -0.030 0.000 1.049 181 K CA 0.987 57.258 56.287 -0.027 0.000 0.939 181 K CB -0.272 32.212 32.500 -0.026 0.000 0.717 181 K HN 0.397 nan 8.250 nan 0.000 0.438 182 L N 0.818 122.024 121.223 -0.028 0.000 2.027 182 L HA -0.149 4.190 4.340 -0.000 0.000 0.206 182 L C 2.261 179.112 176.870 -0.031 0.000 1.074 182 L CA 1.363 56.186 54.840 -0.029 0.000 0.745 182 L CB -0.423 41.620 42.059 -0.027 0.000 0.898 182 L HN 0.236 nan 8.230 nan 0.000 0.433 183 E N -0.066 120.117 120.200 -0.030 0.000 2.209 183 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 183 E C 2.207 178.784 176.600 -0.037 0.000 0.993 183 E CA 1.465 57.846 56.400 -0.031 0.000 0.819 183 E CB 0.001 29.685 29.700 -0.027 0.000 0.745 183 E HN 0.594 nan 8.360 nan 0.000 0.477 184 S N 1.198 116.874 115.700 -0.040 0.000 2.317 184 S HA -0.131 4.339 4.470 -0.000 0.000 0.212 184 S C 1.611 176.172 174.600 -0.064 0.000 1.030 184 S CA 0.794 58.964 58.200 -0.051 0.000 0.970 184 S CB -0.410 62.763 63.200 -0.046 0.000 0.928 184 S HN 0.000 nan 8.310 nan 0.000 0.451 185 D N 1.500 121.867 120.400 -0.056 0.000 2.254 185 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 185 D C 1.924 178.186 176.300 -0.063 0.000 0.998 185 D CA 0.965 54.930 54.000 -0.059 0.000 0.885 185 D CB -0.564 40.213 40.800 -0.037 0.000 0.915 185 D HN 0.319 nan 8.370 nan 0.000 0.460 186 V N 0.084 119.966 119.914 -0.052 0.000 2.283 186 V HA -0.178 3.942 4.120 -0.000 0.000 0.243 186 V C 2.413 178.467 176.094 -0.066 0.000 1.039 186 V CA 1.655 63.928 62.300 -0.046 0.000 1.016 186 V CB -0.485 31.318 31.823 -0.033 0.000 0.650 186 V HN 0.147 nan 8.190 nan 0.000 0.449 187 S N 0.297 115.953 115.700 -0.073 0.000 2.399 187 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 187 S C 2.181 176.690 174.600 -0.151 0.000 1.022 187 S CA 1.277 59.425 58.200 -0.088 0.000 0.983 187 S CB -0.456 62.700 63.200 -0.073 0.000 0.803 187 S HN 0.631 nan 8.310 nan 0.000 0.480 188 A N 1.538 124.248 122.820 -0.183 0.000 1.851 188 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 188 A C 2.153 179.462 177.584 -0.458 0.000 1.195 188 A CA 1.940 53.773 52.037 -0.339 0.000 0.622 188 A CB -0.927 17.918 19.000 -0.258 0.000 0.831 188 A HN 0.412 nan 8.150 nan 0.000 0.444 189 Q N -0.538 119.129 119.800 -0.222 0.000 2.124 189 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 189 Q C 2.015 177.984 176.000 -0.051 0.000 0.977 189 Q CA 1.998 57.752 55.803 -0.081 0.000 0.850 189 Q CB -0.461 28.281 28.738 0.005 0.000 0.901 189 Q HN 0.700 nan 8.270 nan 0.000 0.429 190 M N -0.260 119.295 119.600 -0.074 0.000 2.082 190 M HA -0.211 4.269 4.480 -0.000 0.000 0.258 190 M C 2.071 178.355 176.300 -0.027 0.000 1.069 190 M CA 1.733 57.011 55.300 -0.037 0.000 1.102 190 M CB -0.388 32.187 32.600 -0.042 0.000 1.336 190 M HN 0.215 nan 8.290 nan 0.000 0.404 191 E N 0.352 120.502 120.200 -0.084 0.000 2.023 191 E HA -0.183 4.166 4.350 -0.000 0.000 0.196 191 E C 1.651 178.310 176.600 0.098 0.000 1.003 191 E CA 1.584 57.964 56.400 -0.035 0.000 0.809 191 E CB -0.489 29.146 29.700 -0.108 0.000 0.755 191 E HN 0.630 nan 8.360 nan 0.000 0.449 192 Y N -0.721 119.579 120.300 0.001 0.000 2.723 192 Y HA -0.239 4.311 4.550 -0.000 0.000 0.286 192 Y C 2.019 177.922 175.900 0.005 0.000 1.159 192 Y CA -0.116 57.986 58.100 0.003 0.000 1.442 192 Y CB -0.129 38.333 38.460 0.002 0.000 0.959 192 Y HN 0.174 nan 8.280 nan 0.000 0.581 193 C N -2.093 117.296 119.300 0.149 0.000 3.230 193 C HA 0.122 4.581 4.460 -0.000 0.000 0.300 193 C C 2.337 177.363 174.990 0.060 0.000 1.292 193 C CA -0.613 58.459 59.018 0.089 0.000 1.707 193 C CB -0.516 27.263 27.740 0.066 0.000 2.181 193 C HN 0.441 nan 8.230 nan 0.000 0.655 194 R N 2.069 122.604 120.500 0.058 0.000 2.091 194 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 194 R C 0.948 177.270 176.300 0.036 0.000 1.136 194 R CA 1.713 57.838 56.100 0.040 0.000 0.959 194 R CB -0.253 30.070 30.300 0.038 0.000 0.856 194 R HN 0.660 nan 8.270 nan 0.000 0.437 195 T N 0.315 114.894 114.554 0.042 0.000 2.771 195 T HA 0.413 4.763 4.350 -0.000 0.000 0.291 195 T C -2.074 172.643 174.700 0.028 0.000 0.954 195 T CA -1.770 60.348 62.100 0.030 0.000 1.045 195 T CB 1.684 70.569 68.868 0.027 0.000 0.917 195 T HN 0.016 nan 8.240 nan 0.000 0.484 196 P HA 0.357 nan 4.420 nan 0.000 0.279 196 P C -0.016 177.292 177.300 0.014 0.000 1.282 196 P CA -0.662 62.451 63.100 0.020 0.000 0.788 196 P CB 0.431 32.142 31.700 0.018 0.000 1.139 197 C N -1.525 117.784 119.300 0.014 0.000 2.382 197 C HA 0.869 5.329 4.460 -0.000 0.000 0.363 197 C C 0.504 175.499 174.990 0.008 0.000 1.213 197 C CA -0.290 58.733 59.018 0.009 0.000 2.363 197 C CB 0.334 28.082 27.740 0.013 0.000 2.397 197 C HN 0.711 nan 8.230 nan 0.000 0.573 198 T N -0.564 113.993 114.554 0.004 0.000 2.887 198 T HA 0.866 5.215 4.350 -0.000 0.000 0.292 198 T C -0.484 174.217 174.700 0.002 0.000 1.087 198 T CA -0.330 61.772 62.100 0.003 0.000 1.009 198 T CB 1.174 70.042 68.868 -0.000 0.000 1.203 198 T HN 2.091 nan 8.240 nan 0.000 0.518 199 V N -2.801 117.114 119.914 0.001 0.000 3.204 199 V HA 0.849 4.969 4.120 -0.000 0.000 0.298 199 V C -1.099 174.993 176.094 -0.003 0.000 1.328 199 V CA -0.995 61.304 62.300 -0.001 0.000 1.035 199 V CB 1.847 33.675 31.823 0.007 0.000 1.095 199 V HN 0.996 nan 8.190 nan 0.000 0.442 200 S N 0.849 116.543 115.700 -0.009 0.000 2.395 200 S HA 0.414 4.884 4.470 -0.000 0.000 0.207 200 S C -0.515 174.080 174.600 -0.008 0.000 1.454 200 S CA -0.350 57.844 58.200 -0.009 0.000 1.211 200 S CB 0.639 63.829 63.200 -0.015 0.000 1.093 200 S HN 0.917 nan 8.310 nan 0.000 0.472 201 c N 3.974 122.576 118.600 0.003 0.000 2.125 201 c HA 0.340 4.910 4.570 -0.000 0.000 0.355 201 c C 0.611 174.708 174.090 0.011 0.000 1.047 201 c CA -1.603 54.734 56.329 0.012 0.000 1.501 201 c CB -1.593 40.931 42.510 0.023 0.000 1.783 201 c HN 0.665 nan 8.230 nan 0.000 0.455 202 N N 2.413 121.121 118.700 0.013 0.000 2.440 202 N HA 0.071 4.811 4.740 -0.000 0.000 0.265 202 N C -0.145 175.361 175.510 -0.006 0.000 1.239 202 N CA 0.079 53.133 53.050 0.008 0.000 0.909 202 N CB 0.596 39.093 38.487 0.016 0.000 1.066 202 N HN 0.442 nan 8.380 nan 0.000 0.474 203 I N 3.934 124.495 120.570 -0.015 0.000 2.662 203 I HA 0.043 4.213 4.170 -0.000 0.000 0.285 203 I C -1.647 174.436 176.117 -0.057 0.000 1.161 203 I CA -1.447 59.833 61.300 -0.032 0.000 1.415 203 I CB -0.491 37.500 38.000 -0.015 0.000 1.385 203 I HN 0.264 nan 8.210 nan 0.000 0.552 204 P HA 0.107 nan 4.420 nan 0.000 0.268 204 P C 1.118 178.377 177.300 -0.069 0.000 1.282 204 P CA -0.085 62.910 63.100 -0.176 0.000 0.880 204 P CB 0.499 31.916 31.700 -0.473 0.000 0.971 205 V N 3.781 123.671 119.914 -0.040 0.000 2.289 205 V HA -0.303 3.817 4.120 -0.000 0.000 0.250 205 V C 1.606 177.712 176.094 0.020 0.000 1.034 205 V CA 2.043 64.337 62.300 -0.010 0.000 1.093 205 V CB -1.117 30.698 31.823 -0.012 0.000 0.742 205 V HN 0.413 nan 8.190 nan 0.000 0.491 206 V N 1.089 121.026 119.914 0.039 0.000 2.726 206 V HA 0.170 4.290 4.120 -0.000 0.000 0.304 206 V C 0.366 176.508 176.094 0.079 0.000 1.115 206 V CA 1.476 63.808 62.300 0.053 0.000 1.264 206 V CB 0.762 32.623 31.823 0.063 0.000 0.867 206 V HN 0.761 nan 8.190 nan 0.000 0.498 207 S N 3.943 119.652 115.700 0.014 0.000 2.732 207 S HA 1.015 5.485 4.470 -0.000 0.000 0.293 207 S C -0.356 174.206 174.600 -0.063 0.000 1.159 207 S CA 0.095 58.287 58.200 -0.015 0.000 0.847 207 S CB 1.972 65.159 63.200 -0.021 0.000 1.169 207 S HN 1.810 nan 8.310 nan 0.000 0.501 208 G N 0.649 109.392 108.800 -0.095 0.000 2.441 208 G HA2 0.291 4.251 3.960 -0.000 0.000 0.294 208 G HA3 0.291 4.251 3.960 -0.000 0.000 0.294 208 G C -0.398 174.428 174.900 -0.124 0.000 1.393 208 G CA -0.607 44.430 45.100 -0.105 0.000 0.796 208 G HN 0.605 nan 8.290 nan 0.000 0.494 209 K N -0.258 120.079 120.400 -0.106 0.000 2.113 209 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 209 K C 0.586 177.114 176.600 -0.121 0.000 1.047 209 K CA 2.235 58.462 56.287 -0.101 0.000 0.928 209 K CB -0.105 32.351 32.500 -0.072 0.000 0.716 209 K HN 0.659 nan 8.250 nan 0.000 0.446 210 E N -2.976 117.146 120.200 -0.130 0.000 2.402 210 E HA 0.131 4.481 4.350 -0.000 0.000 0.270 210 E C 0.307 176.804 176.600 -0.173 0.000 1.131 210 E CA -0.631 55.690 56.400 -0.132 0.000 0.884 210 E CB -0.196 29.455 29.700 -0.083 0.000 1.564 210 E HN -0.134 nan 8.360 nan 0.000 0.456 211 c N -0.122 118.375 118.600 -0.173 0.000 2.425 211 c HA -0.081 4.489 4.570 -0.000 0.000 0.277 211 c C 2.133 176.079 174.090 -0.241 0.000 1.280 211 c CA 1.440 57.623 56.329 -0.245 0.000 1.744 211 c CB -0.888 41.517 42.510 -0.175 0.000 1.989 211 c HN 0.925 nan 8.230 nan 0.000 0.491 212 E N 1.136 121.205 120.200 -0.217 0.000 2.515 212 E HA -0.158 4.192 4.350 -0.000 0.000 0.201 212 E C 1.838 178.322 176.600 -0.194 0.000 1.071 212 E CA 1.130 57.387 56.400 -0.237 0.000 0.880 212 E CB -0.320 29.224 29.700 -0.261 0.000 0.828 212 E HN 0.750 nan 8.360 nan 0.000 0.540 213 E N -0.637 119.456 120.200 -0.179 0.000 2.290 213 E HA 0.064 4.414 4.350 -0.000 0.000 0.199 213 E C 1.771 178.273 176.600 -0.163 0.000 0.912 213 E CA 0.273 56.583 56.400 -0.150 0.000 0.924 213 E CB -0.002 29.623 29.700 -0.125 0.000 0.901 213 E HN 0.364 nan 8.360 nan 0.000 0.487 214 I N 1.682 122.123 120.570 -0.215 0.000 2.454 214 I HA -0.211 3.959 4.170 -0.000 0.000 0.254 214 I C 2.454 178.426 176.117 -0.243 0.000 1.156 214 I CA 0.681 61.826 61.300 -0.260 0.000 1.433 214 I CB -0.079 37.650 38.000 -0.453 0.000 1.082 214 I HN 0.261 nan 8.210 nan 0.000 0.432 215 I N 1.101 121.532 120.570 -0.231 0.000 2.133 215 I HA -0.252 3.918 4.170 -0.000 0.000 0.238 215 I C 1.982 178.024 176.117 -0.125 0.000 1.074 215 I CA 1.380 62.575 61.300 -0.175 0.000 1.342 215 I CB -0.044 37.856 38.000 -0.168 0.000 1.053 215 I HN 0.121 nan 8.210 nan 0.000 0.404 216 R N 1.024 121.449 120.500 -0.125 0.000 2.389 216 R HA -0.058 4.282 4.340 -0.000 0.000 0.210 216 R C 0.694 176.944 176.300 -0.082 0.000 1.157 216 R CA 0.375 56.416 56.100 -0.098 0.000 1.169 216 R CB -0.201 30.037 30.300 -0.103 0.000 1.004 216 R HN 0.412 nan 8.270 nan 0.000 0.482 217 K N -1.202 119.148 120.400 -0.083 0.000 2.553 217 K HA 0.171 4.491 4.320 -0.000 0.000 0.205 217 K C 0.613 177.185 176.600 -0.047 0.000 1.168 217 K CA 0.379 56.627 56.287 -0.064 0.000 1.043 217 K CB 1.918 34.377 32.500 -0.069 0.000 0.967 217 K HN 0.265 nan 8.250 nan 0.000 0.585 218 G N 0.838 109.610 108.800 -0.047 0.000 2.227 218 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.168 218 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.168 218 G C 0.291 175.186 174.900 -0.009 0.000 1.006 218 G CA -0.438 44.647 45.100 -0.025 0.000 0.684 218 G HN 0.276 nan 8.290 nan 0.000 0.489 219 G N 1.141 109.917 108.800 -0.042 0.000 2.741 219 G HA2 0.518 4.477 3.960 -0.000 0.000 0.301 219 G HA3 0.518 4.477 3.960 -0.000 0.000 0.301 219 G C 0.724 175.600 174.900 -0.040 0.000 0.834 219 G CA 0.597 45.671 45.100 -0.044 0.000 1.683 219 G HN 0.696 nan 8.290 nan 0.000 0.506 220 E N 0.977 121.186 120.200 0.015 0.000 2.431 220 E HA 0.032 4.381 4.350 -0.000 0.000 0.200 220 E C 1.129 177.747 176.600 0.029 0.000 0.995 220 E CA -0.045 56.359 56.400 0.006 0.000 0.915 220 E CB 0.267 29.965 29.700 -0.003 0.000 0.930 220 E HN 0.347 nan 8.360 nan 0.000 0.496 221 T N -0.154 114.438 114.554 0.062 0.000 2.927 221 T HA 0.372 4.722 4.350 -0.000 0.000 0.281 221 T C -0.400 174.370 174.700 0.117 0.000 0.998 221 T CA -0.601 61.526 62.100 0.044 0.000 1.019 221 T CB 1.721 70.549 68.868 -0.067 0.000 1.061 221 T HN -0.022 nan 8.240 nan 0.000 0.518 222 S N 2.234 117.981 115.700 0.078 0.000 2.449 222 S HA 0.633 5.103 4.470 -0.000 0.000 0.310 222 S C -0.606 174.005 174.600 0.018 0.000 1.096 222 S CA -0.694 57.563 58.200 0.095 0.000 1.095 222 S CB 0.706 64.010 63.200 0.174 0.000 1.007 222 S HN 0.896 nan 8.310 nan 0.000 0.474 223 E N 2.079 122.136 120.200 -0.238 0.000 1.824 223 E HA 0.179 4.529 4.350 -0.000 0.000 0.224 223 E C -1.313 174.953 176.600 -0.556 0.000 1.787 223 E CA -0.949 55.253 56.400 -0.330 0.000 1.066 223 E CB 0.510 30.144 29.700 -0.110 0.000 1.445 223 E HN 0.461 nan 8.360 nan 0.000 0.599 224 M N 1.946 121.402 119.600 -0.240 0.000 2.108 224 M HA 0.345 4.825 4.480 -0.000 0.000 0.354 224 M C -1.717 174.492 176.300 -0.152 0.000 1.229 224 M CA -0.243 54.995 55.300 -0.104 0.000 1.081 224 M CB 0.041 32.663 32.600 0.037 0.000 1.606 224 M HN 0.616 nan 8.290 nan 0.000 0.467 225 Y N 4.148 124.380 120.300 -0.114 0.000 2.956 225 Y HA 0.676 5.226 4.550 -0.000 0.000 0.354 225 Y C -0.837 175.021 175.900 -0.069 0.000 1.248 225 Y CA -0.674 57.372 58.100 -0.091 0.000 1.158 225 Y CB 0.738 39.132 38.460 -0.110 0.000 1.418 225 Y HN 0.620 nan 8.280 nan 0.000 0.763 226 L N 1.487 122.791 121.223 0.136 0.000 2.541 226 L HA 0.477 4.817 4.340 -0.000 0.000 0.266 226 L C -0.976 175.850 176.870 -0.073 0.000 0.966 226 L CA -0.279 54.567 54.840 0.009 0.000 0.871 226 L CB 1.003 43.063 42.059 0.003 0.000 1.232 226 L HN 0.459 nan 8.230 nan 0.000 0.408 227 I N 0.691 121.132 120.570 -0.216 0.000 3.076 227 I HA 0.716 4.886 4.170 -0.000 0.000 0.313 227 I C -0.619 175.262 176.117 -0.394 0.000 1.053 227 I CA -0.715 60.405 61.300 -0.299 0.000 1.048 227 I CB 1.789 39.580 38.000 -0.348 0.000 1.264 227 I HN 0.736 nan 8.210 nan 0.000 0.498 228 Q N 2.097 121.714 119.800 -0.304 0.000 3.402 228 Q HA 0.312 4.652 4.340 -0.000 0.000 0.196 228 Q C -2.664 173.251 176.000 -0.141 0.000 0.825 228 Q CA -1.275 54.392 55.803 -0.227 0.000 0.814 228 Q CB 1.840 30.500 28.738 -0.130 0.000 1.454 228 Q HN 0.496 nan 8.270 nan 0.000 0.460 229 P HA -0.115 nan 4.420 nan 0.000 0.202 229 P C 0.005 177.293 177.300 -0.020 0.000 1.027 229 P CA 0.603 63.674 63.100 -0.048 0.000 0.791 229 P CB -0.059 31.643 31.700 0.004 0.000 0.612 230 D N -0.513 119.894 120.400 0.012 0.000 2.382 230 D HA 0.019 4.659 4.640 -0.000 0.000 0.259 230 D C 1.232 177.540 176.300 0.013 0.000 1.224 230 D CA 0.221 54.230 54.000 0.016 0.000 0.894 230 D CB 0.199 41.018 40.800 0.033 0.000 1.127 230 D HN -0.115 nan 8.370 nan 0.000 0.487 231 S N 2.209 117.910 115.700 0.003 0.000 2.537 231 S HA -0.101 4.369 4.470 -0.000 0.000 0.240 231 S C 0.683 175.291 174.600 0.013 0.000 0.981 231 S CA 0.269 58.470 58.200 0.002 0.000 0.948 231 S CB -0.114 63.084 63.200 -0.004 0.000 0.759 231 S HN 0.474 nan 8.310 nan 0.000 0.531 232 S N 1.403 117.115 115.700 0.020 0.000 3.812 232 S HA 0.483 4.953 4.470 -0.000 0.000 0.195 232 S C -0.590 174.033 174.600 0.038 0.000 1.460 232 S CA -0.211 58.004 58.200 0.025 0.000 1.052 232 S CB 0.196 63.410 63.200 0.023 0.000 1.385 232 S HN 0.337 nan 8.310 nan 0.000 0.490 233 V N 1.766 121.705 119.914 0.042 0.000 2.644 233 V HA 0.113 4.233 4.120 -0.000 0.000 0.244 233 V C -1.021 175.112 176.094 0.065 0.000 1.847 233 V CA -0.934 61.403 62.300 0.062 0.000 0.791 233 V CB 1.134 33.011 31.823 0.090 0.000 1.323 233 V HN 0.447 nan 8.190 nan 0.000 0.499 234 K N 6.515 126.954 120.400 0.065 0.000 2.414 234 K HA 0.341 4.661 4.320 -0.000 0.000 0.272 234 K C -2.157 174.497 176.600 0.091 0.000 0.993 234 K CA -0.538 55.785 56.287 0.060 0.000 0.964 234 K CB 0.815 33.347 32.500 0.053 0.000 0.925 234 K HN 0.616 nan 8.250 nan 0.000 0.487 235 P HA -0.063 nan 4.420 nan 0.000 0.271 235 P C -1.298 176.090 177.300 0.147 0.000 1.228 235 P CA 0.581 63.689 63.100 0.013 0.000 0.797 235 P CB 0.043 31.732 31.700 -0.019 0.000 0.914 236 Y N -3.375 116.925 120.300 -0.001 0.000 2.565 236 Y HA 0.491 5.041 4.550 -0.000 0.000 0.330 236 Y C -0.715 175.179 175.900 -0.010 0.000 1.150 236 Y CA -1.453 56.642 58.100 -0.009 0.000 1.055 236 Y CB 0.869 39.322 38.460 -0.012 0.000 1.337 236 Y HN 0.117 nan 8.280 nan 0.000 0.457 237 R N 2.092 122.730 120.500 0.231 0.000 2.543 237 R HA 0.658 4.998 4.340 -0.000 0.000 0.277 237 R C -1.091 175.312 176.300 0.173 0.000 1.074 237 R CA -0.631 55.547 56.100 0.130 0.000 1.076 237 R CB 1.547 31.875 30.300 0.047 0.000 0.993 237 R HN 0.655 nan 8.270 nan 0.000 0.459 238 V N 2.810 122.802 119.914 0.131 0.000 3.232 238 V HA 0.249 4.369 4.120 -0.000 0.000 0.303 238 V C -1.811 174.389 176.094 0.177 0.000 1.311 238 V CA -0.865 61.530 62.300 0.157 0.000 1.061 238 V CB 2.445 34.412 31.823 0.240 0.000 1.085 238 V HN 0.685 nan 8.190 nan 0.000 0.447 239 Y N 2.513 122.948 120.300 0.226 0.000 2.335 239 Y HA 0.567 5.117 4.550 -0.000 0.000 0.339 239 Y C 0.122 176.166 175.900 0.240 0.000 0.987 239 Y CA -0.219 58.038 58.100 0.262 0.000 1.140 239 Y CB 1.078 39.754 38.460 0.360 0.000 1.173 239 Y HN 0.704 nan 8.280 nan 0.000 0.486 240 c N 4.985 123.431 118.600 -0.257 0.000 2.401 240 c HA 0.318 4.888 4.570 -0.000 0.000 0.365 240 c C -0.335 173.755 174.090 0.001 0.000 1.250 240 c CA -0.397 55.885 56.329 -0.078 0.000 2.131 240 c CB 0.503 42.911 42.510 -0.170 0.000 2.445 240 c HN 0.764 nan 8.230 nan 0.000 0.550 241 D N 2.985 123.482 120.400 0.162 0.000 2.505 241 D HA 0.403 5.043 4.640 -0.000 0.000 0.250 241 D C -0.129 176.299 176.300 0.212 0.000 1.164 241 D CA -0.311 53.837 54.000 0.246 0.000 0.870 241 D CB 0.820 41.808 40.800 0.313 0.000 1.160 241 D HN 0.344 nan 8.370 nan 0.000 0.549 242 M N 2.905 122.588 119.600 0.139 0.000 2.778 242 M HA 0.267 4.747 4.480 -0.000 0.000 0.359 242 M C -0.217 176.145 176.300 0.103 0.000 1.216 242 M CA -0.133 55.222 55.300 0.092 0.000 0.935 242 M CB -0.465 32.146 32.600 0.019 0.000 1.330 242 M HN 0.182 nan 8.290 nan 0.000 0.516 243 N N -0.163 118.619 118.700 0.137 0.000 2.979 243 N HA 0.067 4.806 4.740 -0.000 0.000 0.247 243 N C 0.024 175.595 175.510 0.102 0.000 1.012 243 N CA 0.236 53.343 53.050 0.096 0.000 1.061 243 N CB -0.027 38.505 38.487 0.075 0.000 1.677 243 N HN 0.052 nan 8.380 nan 0.000 0.558 244 T N 2.462 117.065 114.554 0.082 0.000 2.933 244 T HA -0.035 4.315 4.350 -0.000 0.000 0.306 244 T C -0.125 174.650 174.700 0.125 0.000 1.045 244 T CA 0.408 62.512 62.100 0.005 0.000 1.143 244 T CB 0.072 68.850 68.868 -0.152 0.000 1.003 244 T HN 0.207 nan 8.240 nan 0.000 0.540 245 E N 2.602 122.855 120.200 0.089 0.000 2.038 245 E HA -0.330 4.020 4.350 -0.000 0.000 0.181 245 E C 0.440 177.235 176.600 0.325 0.000 1.383 245 E CA 0.413 56.935 56.400 0.204 0.000 0.677 245 E CB -1.381 28.464 29.700 0.241 0.000 1.051 245 E HN 0.788 nan 8.360 nan 0.000 0.317 246 N N -1.869 116.942 118.700 0.185 0.000 2.909 246 N HA -0.255 4.485 4.740 -0.000 0.000 0.242 246 N C 0.428 176.004 175.510 0.112 0.000 0.975 246 N CA 1.586 54.705 53.050 0.116 0.000 0.921 246 N CB -1.066 37.455 38.487 0.057 0.000 1.112 246 N HN 0.819 nan 8.380 nan 0.000 0.581 247 G N -1.212 107.744 108.800 0.261 0.000 2.645 247 G HA2 0.263 4.223 3.960 -0.000 0.000 0.239 247 G HA3 0.263 4.223 3.960 -0.000 0.000 0.239 247 G C 0.820 175.674 174.900 -0.076 0.000 1.331 247 G CA 0.622 45.855 45.100 0.222 0.000 0.890 247 G HN 1.551 nan 8.290 nan 0.000 0.572 248 G N -2.441 106.298 108.800 -0.101 0.000 2.198 248 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.257 248 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.257 248 G C 0.196 174.895 174.900 -0.335 0.000 1.042 248 G CA 1.124 46.073 45.100 -0.251 0.000 0.791 248 G HN 1.501 nan 8.290 nan 0.000 0.502 249 W N 0.130 121.406 121.300 -0.041 0.000 2.391 249 W HA 0.604 5.264 4.660 -0.000 0.000 0.311 249 W C 0.469 176.993 176.519 0.009 0.000 1.087 249 W CA -0.621 56.717 57.345 -0.012 0.000 1.209 249 W CB 1.433 30.891 29.460 -0.003 0.000 1.273 249 W HN 0.058 nan 8.180 nan 0.000 0.482 250 T N 3.348 118.037 114.554 0.225 0.000 2.733 250 T HA 0.291 4.641 4.350 -0.000 0.000 0.294 250 T C -0.034 174.810 174.700 0.240 0.000 0.956 250 T CA -0.586 61.627 62.100 0.188 0.000 0.987 250 T CB 0.582 69.523 68.868 0.123 0.000 0.920 250 T HN 0.065 nan 8.240 nan 0.000 0.470 251 V N 5.797 125.880 119.914 0.280 0.000 2.572 251 V HA 0.085 4.205 4.120 -0.000 0.000 0.291 251 V C 0.822 176.999 176.094 0.138 0.000 1.039 251 V CA -0.104 62.317 62.300 0.202 0.000 1.055 251 V CB 0.400 32.374 31.823 0.251 0.000 0.969 251 V HN 0.759 nan 8.190 nan 0.000 0.482 252 I N 2.058 122.603 120.570 -0.043 0.000 3.313 252 I HA 0.164 4.333 4.170 -0.000 0.000 0.233 252 I C 0.919 176.784 176.117 -0.419 0.000 1.050 252 I CA 0.967 62.157 61.300 -0.183 0.000 1.499 252 I CB -0.488 37.402 38.000 -0.184 0.000 1.373 252 I HN 0.582 nan 8.210 nan 0.000 0.458 253 Q N 1.880 121.468 119.800 -0.352 0.000 2.266 253 Q HA 0.348 4.688 4.340 -0.000 0.000 0.261 253 Q C -1.513 174.354 176.000 -0.222 0.000 0.985 253 Q CA -0.263 55.431 55.803 -0.181 0.000 0.873 253 Q CB 2.324 31.216 28.738 0.256 0.000 1.306 253 Q HN 0.380 nan 8.270 nan 0.000 0.447 254 N N 1.590 120.167 118.700 -0.206 0.000 2.452 254 N HA 0.380 5.120 4.740 -0.000 0.000 0.277 254 N C -1.894 173.536 175.510 -0.133 0.000 1.078 254 N CA -0.402 52.515 53.050 -0.221 0.000 0.947 254 N CB 1.160 39.424 38.487 -0.370 0.000 1.655 254 N HN 0.427 nan 8.380 nan 0.000 0.490 255 R N 1.930 122.324 120.500 -0.176 0.000 2.686 255 R HA 0.436 4.775 4.340 -0.000 0.000 0.283 255 R C -0.414 175.762 176.300 -0.207 0.000 0.978 255 R CA -0.413 55.543 56.100 -0.240 0.000 0.897 255 R CB 1.646 31.791 30.300 -0.259 0.000 1.192 255 R HN 0.865 nan 8.270 nan 0.000 0.457 256 Q N -0.094 119.533 119.800 -0.288 0.000 1.842 256 Q HA 0.155 4.495 4.340 -0.000 0.000 0.180 256 Q C -0.513 175.306 176.000 -0.301 0.000 0.751 256 Q CA -0.287 55.377 55.803 -0.233 0.000 0.861 256 Q CB 1.045 29.681 28.738 -0.171 0.000 1.223 256 Q HN 0.694 nan 8.270 nan 0.000 0.401 257 D N -1.252 118.718 120.400 -0.717 0.000 3.038 257 D HA -0.002 4.638 4.640 -0.000 0.000 0.351 257 D C 0.428 176.113 176.300 -1.026 0.000 1.442 257 D CA 0.051 53.642 54.000 -0.681 0.000 0.802 257 D CB -0.016 40.729 40.800 -0.092 0.000 1.406 257 D HN -0.055 nan 8.370 nan 0.000 0.488 258 G N 0.061 108.743 108.800 -0.195 0.000 2.402 258 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.216 258 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.216 258 G C 1.180 176.066 174.900 -0.023 0.000 1.162 258 G CA 2.171 47.266 45.100 -0.009 0.000 0.777 258 G HN 0.639 nan 8.290 nan 0.000 0.539 259 S N -1.003 114.706 115.700 0.015 0.000 2.443 259 S HA -0.313 4.157 4.470 -0.000 0.000 0.501 259 S C 0.942 175.607 174.600 0.108 0.000 1.004 259 S CA 2.212 60.447 58.200 0.058 0.000 3.025 259 S CB -1.487 61.740 63.200 0.044 0.000 2.164 259 S HN 1.245 nan 8.310 nan 0.000 0.526 260 V N -0.107 119.913 119.914 0.178 0.000 2.914 260 V HA 0.753 4.873 4.120 -0.000 0.000 0.314 260 V C -0.520 175.784 176.094 0.351 0.000 1.084 260 V CA -1.166 61.278 62.300 0.240 0.000 0.963 260 V CB 1.819 33.800 31.823 0.262 0.000 1.025 260 V HN 0.339 nan 8.190 nan 0.000 0.432 261 D N 0.665 121.180 120.400 0.193 0.000 2.389 261 D HA 0.307 4.947 4.640 -0.000 0.000 0.247 261 D C -0.205 176.180 176.300 0.142 0.000 1.128 261 D CA 0.283 54.378 54.000 0.157 0.000 0.884 261 D CB 0.834 41.636 40.800 0.003 0.000 1.194 261 D HN 0.465 nan 8.370 nan 0.000 0.441 262 F N 1.161 121.123 119.950 0.020 0.000 2.746 262 F HA 0.340 4.867 4.527 -0.000 0.000 0.320 262 F C 1.488 177.371 175.800 0.138 0.000 1.097 262 F CA -0.405 57.659 58.000 0.106 0.000 1.195 262 F CB 0.988 40.150 39.000 0.270 0.000 1.056 262 F HN 0.454 nan 8.300 nan 0.000 0.562 263 G N 2.015 110.940 108.800 0.208 0.000 3.515 263 G HA2 0.401 4.361 3.960 -0.000 0.000 0.288 263 G HA3 0.401 4.361 3.960 -0.000 0.000 0.288 263 G C 0.198 175.237 174.900 0.232 0.000 1.012 263 G CA -0.352 44.895 45.100 0.244 0.000 1.689 263 G HN 0.021 nan 8.290 nan 0.000 0.572 264 R N 0.584 121.199 120.500 0.192 0.000 2.828 264 R HA 0.439 4.779 4.340 -0.000 0.000 0.264 264 R C 0.033 176.461 176.300 0.213 0.000 1.022 264 R CA -0.908 55.228 56.100 0.060 0.000 1.021 264 R CB 2.031 31.971 30.300 -0.600 0.000 1.163 264 R HN 0.224 nan 8.270 nan 0.000 0.494 265 K N 0.512 120.893 120.400 -0.032 0.000 2.156 265 K HA -0.060 4.260 4.320 -0.000 0.000 0.242 265 K C 1.022 177.695 176.600 0.120 0.000 1.033 265 K CA -0.268 55.919 56.287 -0.167 0.000 0.878 265 K CB 0.487 32.864 32.500 -0.204 0.000 1.057 265 K HN 0.555 nan 8.250 nan 0.000 0.505 266 W N 1.871 123.159 121.300 -0.020 0.000 2.333 266 W HA -0.287 4.373 4.660 -0.000 0.000 0.316 266 W C 1.389 177.947 176.519 0.064 0.000 1.215 266 W CA 2.361 59.742 57.345 0.060 0.000 1.278 266 W CB -0.406 29.076 29.460 0.037 0.000 1.154 266 W HN 0.792 nan 8.180 nan 0.000 0.486 267 D N -0.273 120.264 120.400 0.229 0.000 2.103 267 D HA -0.214 4.426 4.640 -0.000 0.000 0.190 267 D C -0.644 175.653 176.300 -0.005 0.000 0.997 267 D CA 2.759 56.832 54.000 0.120 0.000 0.833 267 D CB -1.215 39.664 40.800 0.132 0.000 0.961 267 D HN 0.012 nan 8.370 nan 0.000 0.447 268 P HA -0.165 nan 4.420 nan 0.000 0.214 268 P C 0.952 178.323 177.300 0.118 0.000 1.163 268 P CA 1.276 64.382 63.100 0.012 0.000 0.889 268 P CB -0.186 31.412 31.700 -0.170 0.000 0.790 269 Y N 0.153 120.449 120.300 -0.007 0.000 2.256 269 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 269 Y C 2.396 178.047 175.900 -0.414 0.000 1.155 269 Y CA 1.398 59.394 58.100 -0.173 0.000 1.203 269 Y CB -0.581 37.594 38.460 -0.476 0.000 0.980 269 Y HN -0.087 nan 8.280 nan 0.000 0.530 270 K N -0.141 120.048 120.400 -0.352 0.000 2.296 270 K HA -0.101 4.219 4.320 -0.000 0.000 0.200 270 K C 1.034 177.555 176.600 -0.131 0.000 1.048 270 K CA 1.002 57.058 56.287 -0.384 0.000 0.966 270 K CB 0.192 32.492 32.500 -0.334 0.000 0.754 270 K HN 0.323 nan 8.250 nan 0.000 0.466 271 Q N -0.025 119.743 119.800 -0.052 0.000 2.217 271 Q HA 0.153 4.493 4.340 -0.000 0.000 0.217 271 Q C 0.090 176.072 176.000 -0.030 0.000 0.844 271 Q CA 0.505 56.293 55.803 -0.025 0.000 0.957 271 Q CB 1.423 30.164 28.738 0.005 0.000 1.127 271 Q HN 0.454 nan 8.270 nan 0.000 0.503 272 G N 2.112 110.915 108.800 0.005 0.000 2.722 272 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 272 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 272 G C -0.656 174.254 174.900 0.017 0.000 1.282 272 G CA -0.341 44.722 45.100 -0.062 0.000 0.817 272 G HN 0.224 nan 8.290 nan 0.000 0.605 273 F N -0.643 119.273 119.950 -0.057 0.000 2.713 273 F HA 0.930 5.457 4.527 -0.000 0.000 0.311 273 F C 0.666 176.430 175.800 -0.061 0.000 1.141 273 F CA -0.237 57.694 58.000 -0.115 0.000 0.939 273 F CB 1.154 40.014 39.000 -0.234 0.000 1.325 273 F HN 2.495 nan 8.300 nan 0.000 0.453 274 G N 1.407 110.344 108.800 0.228 0.000 2.526 274 G HA2 0.018 3.978 3.960 -0.000 0.000 0.250 274 G HA3 0.018 3.978 3.960 -0.000 0.000 0.250 274 G C -2.094 172.871 174.900 0.110 0.000 1.289 274 G CA -0.885 44.332 45.100 0.196 0.000 0.947 274 G HN 0.999 nan 8.290 nan 0.000 0.517 275 N N 0.513 119.296 118.700 0.138 0.000 2.444 275 N HA 0.376 5.116 4.740 -0.000 0.000 0.262 275 N C 1.346 176.894 175.510 0.064 0.000 0.974 275 N CA -0.146 52.948 53.050 0.073 0.000 0.933 275 N CB 1.952 40.490 38.487 0.085 0.000 1.137 275 N HN 0.414 nan 8.380 nan 0.000 0.498 276 V N 0.646 120.479 119.914 -0.134 0.000 2.515 276 V HA -0.010 4.110 4.120 -0.000 0.000 0.250 276 V C 1.023 177.178 176.094 0.102 0.000 1.058 276 V CA 1.445 63.568 62.300 -0.295 0.000 1.064 276 V CB -0.533 31.062 31.823 -0.380 0.000 0.675 276 V HN 0.807 nan 8.190 nan 0.000 0.461 277 A N -1.429 121.452 122.820 0.103 0.000 2.594 277 A HA 0.708 5.028 4.320 -0.000 0.000 0.295 277 A C -0.560 177.081 177.584 0.094 0.000 1.071 277 A CA -0.362 51.772 52.037 0.162 0.000 0.685 277 A CB 1.617 20.748 19.000 0.219 0.000 1.285 277 A HN 0.074 nan 8.150 nan 0.000 0.405 278 T N 1.687 116.294 114.554 0.088 0.000 2.863 278 T HA 0.464 4.814 4.350 -0.000 0.000 0.285 278 T C -0.250 174.460 174.700 0.017 0.000 1.009 278 T CA -0.504 61.621 62.100 0.042 0.000 0.989 278 T CB 1.057 69.942 68.868 0.029 0.000 1.004 278 T HN 0.676 nan 8.240 nan 0.000 0.455 279 N N 1.145 119.833 118.700 -0.020 0.000 2.441 279 N HA 0.158 4.898 4.740 -0.000 0.000 0.251 279 N C 0.594 176.048 175.510 -0.093 0.000 1.242 279 N CA -0.002 53.001 53.050 -0.078 0.000 0.898 279 N CB 0.297 38.738 38.487 -0.076 0.000 1.100 279 N HN 0.511 nan 8.380 nan 0.000 0.443 280 T N -0.067 114.377 114.554 -0.183 0.000 3.332 280 T HA 0.001 4.350 4.350 -0.000 0.000 0.246 280 T C -0.694 173.928 174.700 -0.129 0.000 0.943 280 T CA -0.535 61.475 62.100 -0.150 0.000 0.922 280 T CB -1.186 67.547 68.868 -0.224 0.000 1.086 280 T HN 0.726 nan 8.240 nan 0.000 0.590 281 D N 1.101 121.440 120.400 -0.101 0.000 6.201 281 D HA -0.164 4.476 4.640 -0.000 0.000 0.184 281 D C 0.903 177.158 176.300 -0.076 0.000 1.039 281 D CA 1.530 55.486 54.000 -0.074 0.000 0.988 281 D CB -1.123 39.651 40.800 -0.043 0.000 1.295 281 D HN 0.575 nan 8.370 nan 0.000 0.734 282 G N 2.649 111.399 108.800 -0.084 0.000 3.038 282 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.197 282 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.197 282 G C -0.274 174.571 174.900 -0.091 0.000 1.925 282 G CA -0.078 44.982 45.100 -0.066 0.000 1.405 282 G HN 0.696 nan 8.290 nan 0.000 0.524 283 K N 2.421 122.724 120.400 -0.162 0.000 2.350 283 K HA 0.347 4.666 4.320 -0.000 0.000 0.279 283 K C 1.444 177.875 176.600 -0.282 0.000 1.027 283 K CA 0.438 56.591 56.287 -0.224 0.000 0.969 283 K CB 0.619 32.837 32.500 -0.470 0.000 0.954 283 K HN 0.706 nan 8.250 nan 0.000 0.474 284 N N 1.603 120.230 118.700 -0.121 0.000 2.309 284 N HA -0.166 4.574 4.740 -0.000 0.000 0.182 284 N C 0.268 175.729 175.510 -0.082 0.000 1.018 284 N CA 0.511 53.517 53.050 -0.074 0.000 0.876 284 N CB -0.340 38.148 38.487 0.002 0.000 0.972 284 N HN 0.612 nan 8.380 nan 0.000 0.434 285 Y N 0.209 120.491 120.300 -0.030 0.000 2.295 285 Y HA 0.493 5.043 4.550 -0.000 0.000 0.331 285 Y C -0.317 175.572 175.900 -0.018 0.000 1.311 285 Y CA -1.857 56.216 58.100 -0.044 0.000 1.430 285 Y CB 0.431 38.844 38.460 -0.079 0.000 1.339 285 Y HN -0.132 nan 8.280 nan 0.000 0.552 286 c N 2.688 121.364 118.600 0.126 0.000 2.242 286 c HA 0.425 4.994 4.570 -0.000 0.000 0.317 286 c C 1.445 175.722 174.090 0.313 0.000 1.087 286 c CA -0.135 56.251 56.329 0.095 0.000 1.535 286 c CB -0.297 42.271 42.510 0.097 0.000 1.893 286 c HN 1.121 nan 8.230 nan 0.000 0.426 287 G N 2.147 111.156 108.800 0.349 0.000 2.880 287 G HA2 0.149 4.108 3.960 -0.000 0.000 0.209 287 G HA3 0.149 4.108 3.960 -0.000 0.000 0.209 287 G C 0.474 175.637 174.900 0.438 0.000 1.157 287 G CA 0.222 45.620 45.100 0.497 0.000 0.779 287 G HN 0.639 nan 8.290 nan 0.000 0.539 288 L N 2.280 123.671 121.223 0.280 0.000 2.289 288 L HA 0.349 4.689 4.340 -0.000 0.000 0.285 288 L C -1.909 175.009 176.870 0.080 0.000 1.049 288 L CA -2.009 52.919 54.840 0.147 0.000 0.804 288 L CB 2.159 44.252 42.059 0.058 0.000 1.195 288 L HN -0.020 nan 8.230 nan 0.000 0.428 289 P HA 0.292 nan 4.420 nan 0.000 0.279 289 P C -0.543 176.694 177.300 -0.104 0.000 1.276 289 P CA -0.239 62.561 63.100 -0.499 0.000 0.801 289 P CB 1.798 32.803 31.700 -1.157 0.000 1.127 290 G N -0.447 108.394 108.800 0.069 0.000 3.251 290 G HA2 0.395 4.355 3.960 -0.000 0.000 0.248 290 G HA3 0.395 4.355 3.960 -0.000 0.000 0.248 290 G C -1.151 173.845 174.900 0.160 0.000 1.320 290 G CA -0.588 44.580 45.100 0.113 0.000 0.982 290 G HN 0.444 nan 8.290 nan 0.000 0.575 291 E N -0.230 120.089 120.200 0.199 0.000 2.175 291 E HA 0.535 4.885 4.350 -0.000 0.000 0.278 291 E C -1.461 175.402 176.600 0.439 0.000 0.969 291 E CA -0.333 56.213 56.400 0.244 0.000 0.796 291 E CB 1.795 31.640 29.700 0.242 0.000 1.104 291 E HN 0.550 nan 8.360 nan 0.000 0.395 292 Y N -0.325 120.149 120.300 0.290 0.000 2.732 292 Y HA 0.396 4.946 4.550 -0.000 0.000 0.342 292 Y C -2.098 173.803 175.900 0.002 0.000 1.203 292 Y CA -1.353 56.776 58.100 0.048 0.000 1.092 292 Y CB 1.083 39.530 38.460 -0.022 0.000 1.345 292 Y HN 0.599 nan 8.280 nan 0.000 0.458 293 W N 5.442 126.487 121.300 -0.425 0.000 2.393 293 W HA 0.543 5.203 4.660 -0.000 0.000 0.315 293 W C -1.623 174.773 176.519 -0.206 0.000 1.009 293 W CA -1.084 56.010 57.345 -0.420 0.000 1.313 293 W CB 1.746 30.667 29.460 -0.899 0.000 1.269 293 W HN 0.822 nan 8.180 nan 0.000 0.420 294 L N 5.977 127.088 121.223 -0.187 0.000 2.525 294 L HA 0.281 4.621 4.340 -0.000 0.000 0.278 294 L C 1.264 177.952 176.870 -0.302 0.000 1.218 294 L CA 1.045 55.808 54.840 -0.128 0.000 0.878 294 L CB 0.306 42.334 42.059 -0.050 0.000 1.127 294 L HN 0.597 nan 8.230 nan 0.000 0.492 295 G N 3.923 112.598 108.800 -0.208 0.000 2.382 295 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.239 295 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.239 295 G C 0.774 175.583 174.900 -0.151 0.000 0.948 295 G CA 0.750 45.760 45.100 -0.150 0.000 0.908 295 G HN 1.037 nan 8.290 nan 0.000 0.415 296 N N 1.067 119.702 118.700 -0.109 0.000 2.244 296 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 296 N C 1.588 176.858 175.510 -0.400 0.000 1.016 296 N CA 0.888 53.746 53.050 -0.320 0.000 0.866 296 N CB 0.056 38.009 38.487 -0.891 0.000 0.980 296 N HN 0.645 nan 8.380 nan 0.000 0.430 297 D N 0.800 121.106 120.400 -0.157 0.000 2.077 297 D HA -0.139 4.500 4.640 -0.000 0.000 0.197 297 D C 1.627 177.951 176.300 0.039 0.000 0.983 297 D CA 1.042 55.126 54.000 0.140 0.000 0.841 297 D CB -0.055 40.829 40.800 0.139 0.000 0.992 297 D HN 0.156 nan 8.370 nan 0.000 0.450 298 K N 0.259 120.623 120.400 -0.060 0.000 2.169 298 K HA -0.233 4.087 4.320 -0.000 0.000 0.213 298 K C 2.216 178.803 176.600 -0.021 0.000 1.050 298 K CA 1.222 57.444 56.287 -0.108 0.000 0.935 298 K CB -0.211 32.087 32.500 -0.338 0.000 0.722 298 K HN 0.240 nan 8.250 nan 0.000 0.468 299 I N -0.451 120.092 120.570 -0.045 0.000 2.130 299 I HA -0.287 3.883 4.170 -0.000 0.000 0.232 299 I C 2.566 178.708 176.117 0.041 0.000 1.064 299 I CA 1.131 62.434 61.300 0.005 0.000 1.338 299 I CB -0.615 37.379 38.000 -0.009 0.000 1.084 299 I HN 0.174 nan 8.210 nan 0.000 0.404 300 S N 0.456 116.198 115.700 0.071 0.000 2.399 300 S HA -0.366 4.104 4.470 -0.000 0.000 0.235 300 S C 2.156 176.789 174.600 0.055 0.000 1.063 300 S CA 2.238 60.488 58.200 0.083 0.000 1.070 300 S CB -0.533 62.819 63.200 0.253 0.000 0.904 300 S HN 0.452 nan 8.310 nan 0.000 0.456 301 Q N 0.566 120.415 119.800 0.082 0.000 2.096 301 Q HA -0.173 4.167 4.340 -0.000 0.000 0.208 301 Q C 2.206 178.239 176.000 0.055 0.000 0.993 301 Q CA 2.191 58.038 55.803 0.074 0.000 0.862 301 Q CB -0.578 28.217 28.738 0.095 0.000 0.915 301 Q HN 0.716 nan 8.270 nan 0.000 0.416 302 L N 0.391 121.650 121.223 0.060 0.000 2.072 302 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 302 L C 2.690 179.571 176.870 0.018 0.000 1.079 302 L CA 1.712 56.585 54.840 0.054 0.000 0.752 302 L CB -0.815 41.297 42.059 0.087 0.000 0.906 302 L HN 0.295 nan 8.230 nan 0.000 0.436 303 T N -2.144 112.388 114.554 -0.036 0.000 2.746 303 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 303 T C 1.975 176.635 174.700 -0.068 0.000 1.039 303 T CA 0.984 63.013 62.100 -0.119 0.000 1.142 303 T CB -0.344 68.311 68.868 -0.356 0.000 0.866 303 T HN 0.287 nan 8.240 nan 0.000 0.444 304 R N 0.515 120.991 120.500 -0.040 0.000 2.115 304 R HA 0.255 4.595 4.340 -0.000 0.000 0.226 304 R C 2.324 178.625 176.300 0.002 0.000 1.100 304 R CA 0.849 56.940 56.100 -0.016 0.000 0.980 304 R CB -0.451 29.850 30.300 0.001 0.000 0.875 304 R HN 0.395 nan 8.270 nan 0.000 0.445 305 M N 0.823 120.430 119.600 0.012 0.000 2.849 305 M HA -0.020 4.460 4.480 -0.000 0.000 0.218 305 M C -0.303 176.008 176.300 0.019 0.000 1.012 305 M CA 0.684 55.995 55.300 0.018 0.000 1.072 305 M CB -0.124 32.490 32.600 0.024 0.000 1.638 305 M HN 0.263 nan 8.290 nan 0.000 0.543 306 G N 0.532 109.342 108.800 0.018 0.000 2.428 306 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.681 306 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.681 306 G C -3.305 171.618 174.900 0.039 0.000 1.340 306 G CA -1.168 43.948 45.100 0.028 0.000 0.915 306 G HN 0.191 nan 8.290 nan 0.000 0.645 307 P HA 0.380 nan 4.420 nan 0.000 0.266 307 P C 0.181 177.560 177.300 0.131 0.000 1.195 307 P CA 0.826 63.968 63.100 0.069 0.000 0.768 307 P CB 0.928 32.649 31.700 0.035 0.000 0.838 308 T N -1.379 113.268 114.554 0.156 0.000 2.894 308 T HA 0.471 4.820 4.350 -0.000 0.000 0.309 308 T C -0.570 174.310 174.700 0.300 0.000 1.208 308 T CA -0.986 61.236 62.100 0.205 0.000 1.016 308 T CB 1.856 70.834 68.868 0.184 0.000 1.192 308 T HN 0.516 nan 8.240 nan 0.000 0.491 309 E N 1.732 122.113 120.200 0.301 0.000 2.242 309 E HA 0.661 5.010 4.350 -0.000 0.000 0.275 309 E C -1.112 175.701 176.600 0.354 0.000 1.002 309 E CA -1.170 55.461 56.400 0.387 0.000 0.841 309 E CB 1.577 31.563 29.700 0.477 0.000 1.109 309 E HN 0.522 nan 8.360 nan 0.000 0.394 310 L N 3.019 124.366 121.223 0.206 0.000 2.346 310 L HA 0.436 4.776 4.340 -0.000 0.000 0.276 310 L C -1.706 174.952 176.870 -0.352 0.000 1.006 310 L CA -1.055 53.725 54.840 -0.100 0.000 0.817 310 L CB 1.771 43.529 42.059 -0.502 0.000 1.272 310 L HN 0.602 nan 8.230 nan 0.000 0.421 311 L N 6.606 127.582 121.223 -0.412 0.000 2.388 311 L HA 0.558 4.898 4.340 -0.000 0.000 0.267 311 L C -0.944 175.673 176.870 -0.422 0.000 0.995 311 L CA -0.241 54.208 54.840 -0.652 0.000 0.864 311 L CB 0.954 42.325 42.059 -1.147 0.000 1.216 311 L HN 0.555 nan 8.230 nan 0.000 0.430 312 I N 4.015 124.402 120.570 -0.306 0.000 2.331 312 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 312 I C -0.143 175.733 176.117 -0.402 0.000 0.998 312 I CA -0.307 60.824 61.300 -0.282 0.000 1.267 312 I CB 1.299 39.169 38.000 -0.216 0.000 1.386 312 I HN 0.539 nan 8.210 nan 0.000 0.476 313 E N 7.631 127.610 120.200 -0.369 0.000 2.256 313 E HA 0.582 4.932 4.350 -0.000 0.000 0.268 313 E C -0.864 175.529 176.600 -0.344 0.000 0.877 313 E CA -0.754 55.414 56.400 -0.388 0.000 0.757 313 E CB 2.338 31.834 29.700 -0.340 0.000 1.183 313 E HN 0.503 nan 8.360 nan 0.000 0.418 314 M N 0.375 119.737 119.600 -0.396 0.000 2.755 314 M HA 0.676 5.156 4.480 -0.000 0.000 0.298 314 M C -0.957 175.205 176.300 -0.231 0.000 1.251 314 M CA -0.830 54.303 55.300 -0.279 0.000 0.817 314 M CB 2.521 34.966 32.600 -0.258 0.000 1.760 314 M HN 0.417 nan 8.290 nan 0.000 0.473 315 E N 1.810 121.969 120.200 -0.069 0.000 2.343 315 E HA 0.181 4.530 4.350 -0.000 0.000 0.286 315 E C -1.919 174.743 176.600 0.104 0.000 0.915 315 E CA -0.550 55.858 56.400 0.014 0.000 0.784 315 E CB 1.983 31.627 29.700 -0.093 0.000 1.251 315 E HN 0.825 nan 8.360 nan 0.000 0.407 316 D N 2.328 122.897 120.400 0.281 0.000 2.377 316 D HA -0.011 4.629 4.640 -0.000 0.000 0.245 316 D C 0.215 176.577 176.300 0.104 0.000 1.196 316 D CA -0.291 53.849 54.000 0.233 0.000 0.962 316 D CB 0.459 41.239 40.800 -0.033 0.000 1.127 316 D HN 0.521 nan 8.370 nan 0.000 0.471 317 W N -0.220 121.225 121.300 0.241 0.000 3.435 317 W HA 0.183 4.843 4.660 -0.000 0.000 0.303 317 W C 1.264 177.839 176.519 0.093 0.000 1.297 317 W CA -0.212 57.197 57.345 0.108 0.000 1.638 317 W CB -0.097 29.386 29.460 0.038 0.000 1.015 317 W HN 0.257 nan 8.180 nan 0.000 0.760 318 K N -0.613 119.912 120.400 0.208 0.000 2.589 318 K HA 0.237 4.556 4.320 -0.000 0.000 0.198 318 K C 1.279 177.929 176.600 0.084 0.000 1.114 318 K CA 0.466 56.836 56.287 0.139 0.000 1.070 318 K CB 0.973 33.535 32.500 0.104 0.000 0.860 318 K HN 0.100 nan 8.250 nan 0.000 0.536 319 G N 1.113 109.949 108.800 0.061 0.000 2.241 319 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 319 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 319 G C -0.128 174.800 174.900 0.047 0.000 0.998 319 G CA 0.128 45.248 45.100 0.035 0.000 0.621 319 G HN 0.343 nan 8.290 nan 0.000 0.519 320 D N 1.361 121.822 120.400 0.101 0.000 2.313 320 D HA 0.528 5.167 4.640 -0.000 0.000 0.247 320 D C 0.507 176.917 176.300 0.182 0.000 1.094 320 D CA 0.398 54.492 54.000 0.155 0.000 0.925 320 D CB 0.921 41.862 40.800 0.235 0.000 1.188 320 D HN 0.512 nan 8.370 nan 0.000 0.430 321 K N -0.206 120.213 120.400 0.033 0.000 2.444 321 K HA 0.702 5.022 4.320 -0.000 0.000 0.252 321 K C -0.854 175.513 176.600 -0.389 0.000 0.993 321 K CA -1.065 55.114 56.287 -0.181 0.000 0.847 321 K CB 2.559 34.959 32.500 -0.165 0.000 1.340 321 K HN 0.288 nan 8.250 nan 0.000 0.446 322 V N -2.008 117.536 119.914 -0.616 0.000 3.120 322 V HA 0.570 4.690 4.120 -0.000 0.000 0.303 322 V C -1.479 174.274 176.094 -0.568 0.000 1.238 322 V CA -1.204 60.697 62.300 -0.664 0.000 1.008 322 V CB 1.996 33.161 31.823 -1.096 0.000 1.064 322 V HN 0.583 nan 8.190 nan 0.000 0.434 323 K N 1.822 121.952 120.400 -0.449 0.000 2.156 323 K HA 0.882 5.202 4.320 -0.000 0.000 0.254 323 K C -0.156 176.214 176.600 -0.384 0.000 0.950 323 K CA -0.189 55.861 56.287 -0.395 0.000 0.849 323 K CB 2.105 34.433 32.500 -0.287 0.000 1.100 323 K HN 1.251 nan 8.250 nan 0.000 0.434 324 A N 2.240 124.845 122.820 -0.358 0.000 3.129 324 A HA 0.100 4.419 4.320 -0.000 0.000 0.282 324 A C -0.362 177.157 177.584 -0.110 0.000 0.948 324 A CA -0.443 51.481 52.037 -0.188 0.000 1.027 324 A CB -0.302 18.501 19.000 -0.329 0.000 1.123 324 A HN 0.647 nan 8.150 nan 0.000 0.485 325 H N 0.284 119.177 119.070 -0.295 0.000 3.001 325 H HA 0.159 4.715 4.556 -0.000 0.000 0.334 325 H C -1.398 173.740 175.328 -0.317 0.000 1.034 325 H CA 1.394 57.303 56.048 -0.231 0.000 1.420 325 H CB 0.146 29.770 29.762 -0.231 0.000 1.405 325 H HN 0.435 nan 8.280 nan 0.000 0.593 326 Y N 2.731 123.234 120.300 0.337 0.000 2.331 326 Y HA 0.208 4.757 4.550 -0.000 0.000 0.334 326 Y C 1.325 177.438 175.900 0.355 0.000 0.960 326 Y CA -0.012 58.268 58.100 0.300 0.000 1.130 326 Y CB 2.068 40.628 38.460 0.165 0.000 1.164 326 Y HN 0.818 nan 8.280 nan 0.000 0.458 327 G N 2.632 111.654 108.800 0.370 0.000 2.587 327 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 327 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 327 G C 0.746 175.830 174.900 0.307 0.000 1.240 327 G CA 0.723 45.992 45.100 0.282 0.000 0.794 327 G HN 0.844 nan 8.290 nan 0.000 0.580 328 G N -1.050 107.920 108.800 0.282 0.000 2.348 328 G HA2 0.498 4.458 3.960 -0.000 0.000 0.312 328 G HA3 0.498 4.458 3.960 -0.000 0.000 0.312 328 G C -1.708 173.388 174.900 0.326 0.000 1.126 328 G CA -0.531 44.715 45.100 0.244 0.000 0.865 328 G HN 0.289 nan 8.290 nan 0.000 0.474 329 F N 2.166 122.166 119.950 0.083 0.000 2.588 329 F HA 0.675 5.202 4.527 -0.000 0.000 0.318 329 F C -0.427 175.374 175.800 0.002 0.000 1.155 329 F CA -0.738 57.278 58.000 0.027 0.000 0.967 329 F CB 2.086 41.126 39.000 0.067 0.000 1.236 329 F HN 0.752 nan 8.300 nan 0.000 0.455 330 T N 2.599 116.784 114.554 -0.614 0.000 2.942 330 T HA 0.708 5.058 4.350 -0.000 0.000 0.327 330 T C -1.907 172.476 174.700 -0.527 0.000 1.360 330 T CA -0.858 60.867 62.100 -0.625 0.000 1.055 330 T CB 1.242 69.960 68.868 -0.249 0.000 1.261 330 T HN 0.461 nan 8.240 nan 0.000 0.485 331 V N 2.921 122.603 119.914 -0.387 0.000 2.487 331 V HA 0.463 4.583 4.120 -0.000 0.000 0.298 331 V C 0.252 176.375 176.094 0.048 0.000 1.028 331 V CA -0.987 61.251 62.300 -0.103 0.000 0.860 331 V CB 1.727 33.595 31.823 0.074 0.000 0.991 331 V HN 0.916 nan 8.190 nan 0.000 0.427 332 Q N 2.187 122.058 119.800 0.118 0.000 2.841 332 Q HA 0.098 4.437 4.340 -0.000 0.000 0.198 332 Q C 0.251 176.330 176.000 0.131 0.000 1.135 332 Q CA -0.001 55.865 55.803 0.106 0.000 1.167 332 Q CB 0.412 29.217 28.738 0.111 0.000 1.288 332 Q HN 0.862 nan 8.270 nan 0.000 0.670 333 N N -0.330 118.388 118.700 0.031 0.000 2.467 333 N HA -0.083 4.657 4.740 -0.000 0.000 0.262 333 N C 0.829 176.150 175.510 -0.315 0.000 1.234 333 N CA 0.319 53.343 53.050 -0.044 0.000 0.952 333 N CB 0.695 39.160 38.487 -0.035 0.000 1.158 333 N HN 0.625 nan 8.380 nan 0.000 0.463 334 E N 1.765 121.634 120.200 -0.551 0.000 2.065 334 E HA -0.325 4.025 4.350 -0.000 0.000 0.201 334 E C 1.495 177.827 176.600 -0.447 0.000 1.016 334 E CA 1.919 57.715 56.400 -1.005 0.000 0.818 334 E CB -0.451 29.006 29.700 -0.404 0.000 0.749 334 E HN 0.711 nan 8.360 nan 0.000 0.453 335 A N 1.032 123.716 122.820 -0.227 0.000 2.024 335 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 335 A C 1.634 179.128 177.584 -0.150 0.000 1.164 335 A CA 1.501 53.449 52.037 -0.148 0.000 0.643 335 A CB -0.458 18.487 19.000 -0.092 0.000 0.806 335 A HN 0.349 nan 8.150 nan 0.000 0.451 336 N N 0.165 118.784 118.700 -0.136 0.000 2.421 336 N HA 0.029 4.769 4.740 -0.000 0.000 0.201 336 N C -0.389 175.080 175.510 -0.067 0.000 1.198 336 N CA 0.606 53.614 53.050 -0.070 0.000 0.838 336 N CB 0.010 38.498 38.487 0.002 0.000 1.011 336 N HN 0.540 nan 8.380 nan 0.000 0.463 337 K N -0.360 119.955 120.400 -0.141 0.000 3.130 337 K HA -0.240 4.080 4.320 -0.000 0.000 0.282 337 K C -0.916 175.922 176.600 0.396 0.000 1.145 337 K CA 0.392 56.688 56.287 0.015 0.000 0.831 337 K CB -2.233 30.026 32.500 -0.401 0.000 1.226 337 K HN 0.235 nan 8.250 nan 0.000 0.478 338 Y N -0.870 119.617 120.300 0.311 0.000 2.987 338 Y HA -0.271 4.279 4.550 -0.000 0.000 0.177 338 Y C 0.771 176.978 175.900 0.512 0.000 1.560 338 Y CA 1.257 59.577 58.100 0.366 0.000 0.893 338 Y CB -1.796 36.879 38.460 0.358 0.000 1.372 338 Y HN 0.447 nan 8.280 nan 0.000 0.397 339 Q N 1.694 121.779 119.800 0.474 0.000 2.327 339 Q HA 0.536 4.876 4.340 -0.000 0.000 0.254 339 Q C -0.085 175.956 176.000 0.069 0.000 0.952 339 Q CA -0.509 55.525 55.803 0.386 0.000 0.884 339 Q CB 0.911 29.845 28.738 0.327 0.000 1.224 339 Q HN 0.619 nan 8.270 nan 0.000 0.422 340 I N 1.842 122.262 120.570 -0.251 0.000 2.525 340 I HA 0.431 4.601 4.170 -0.000 0.000 0.301 340 I C -1.207 174.704 176.117 -0.343 0.000 0.992 340 I CA -0.251 60.693 61.300 -0.594 0.000 1.162 340 I CB 1.869 38.932 38.000 -1.561 0.000 1.332 340 I HN 0.624 nan 8.210 nan 0.000 0.458 341 S N 6.830 122.371 115.700 -0.266 0.000 2.614 341 S HA 0.688 5.158 4.470 -0.000 0.000 0.275 341 S C -1.277 173.290 174.600 -0.054 0.000 1.161 341 S CA -0.503 57.613 58.200 -0.139 0.000 0.969 341 S CB 1.269 64.416 63.200 -0.088 0.000 1.059 341 S HN 0.575 nan 8.310 nan 0.000 0.482 342 V N 2.607 122.490 119.914 -0.053 0.000 2.925 342 V HA 0.920 5.040 4.120 -0.000 0.000 0.311 342 V C -0.926 175.238 176.094 0.116 0.000 1.104 342 V CA -1.025 61.281 62.300 0.009 0.000 0.954 342 V CB 1.494 33.101 31.823 -0.359 0.000 1.022 342 V HN 0.998 nan 8.190 nan 0.000 0.427 343 N N 0.776 119.633 118.700 0.262 0.000 2.972 343 N HA 0.547 5.287 4.740 -0.000 0.000 0.262 343 N C -1.019 174.700 175.510 0.348 0.000 1.478 343 N CA -0.967 52.247 53.050 0.274 0.000 0.841 343 N CB 1.015 39.596 38.487 0.156 0.000 1.512 343 N HN 0.766 nan 8.380 nan 0.000 0.548 344 K N -1.172 119.373 120.400 0.242 0.000 3.619 344 K HA -0.265 4.055 4.320 -0.000 0.000 0.275 344 K C -1.265 175.416 176.600 0.135 0.000 0.993 344 K CA 0.225 56.613 56.287 0.169 0.000 0.787 344 K CB -1.596 30.982 32.500 0.130 0.000 1.431 344 K HN 0.565 nan 8.250 nan 0.000 0.451 345 Y N 1.576 121.861 120.300 -0.024 0.000 2.511 345 Y HA 0.148 4.698 4.550 -0.000 0.000 0.332 345 Y C 0.270 176.046 175.900 -0.206 0.000 1.177 345 Y CA 0.076 57.993 58.100 -0.305 0.000 1.422 345 Y CB 0.586 38.908 38.460 -0.230 0.000 1.271 345 Y HN 0.294 nan 8.280 nan 0.000 0.550 346 R N 4.051 123.975 120.500 -0.960 0.000 2.533 346 R HA 0.640 4.979 4.340 -0.000 0.000 0.288 346 R C -0.897 174.847 176.300 -0.926 0.000 1.039 346 R CA 0.080 55.712 56.100 -0.780 0.000 0.909 346 R CB 1.282 31.307 30.300 -0.459 0.000 1.195 346 R HN 1.074 nan 8.270 nan 0.000 0.438 347 G N 0.187 108.502 108.800 -0.808 0.000 2.362 347 G HA2 0.015 3.975 3.960 -0.000 0.000 0.288 347 G HA3 0.015 3.975 3.960 -0.000 0.000 0.288 347 G C -0.166 174.565 174.900 -0.281 0.000 1.305 347 G CA -0.038 44.756 45.100 -0.510 0.000 0.910 347 G HN 0.501 nan 8.290 nan 0.000 0.518 348 T N -3.174 111.259 114.554 -0.203 0.000 3.058 348 T HA 0.582 4.932 4.350 -0.000 0.000 0.278 348 T C 1.810 176.400 174.700 -0.183 0.000 0.974 348 T CA 1.327 63.345 62.100 -0.136 0.000 0.893 348 T CB 0.884 69.650 68.868 -0.170 0.000 1.138 348 T HN 1.682 nan 8.240 nan 0.000 0.529 349 A N 1.311 123.990 122.820 -0.235 0.000 2.030 349 A HA 0.705 5.025 4.320 -0.000 0.000 0.215 349 A C 1.412 179.053 177.584 0.095 0.000 1.164 349 A CA 0.487 52.289 52.037 -0.392 0.000 0.697 349 A CB -0.527 17.987 19.000 -0.810 0.000 0.827 349 A HN 1.546 nan 8.150 nan 0.000 0.457 350 G N -0.674 108.320 108.800 0.322 0.000 2.931 350 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.675 350 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.675 350 G C -0.313 174.666 174.900 0.133 0.000 1.339 350 G CA -0.138 45.154 45.100 0.320 0.000 0.866 350 G HN 0.353 nan 8.290 nan 0.000 0.616 351 N N 1.091 119.448 118.700 -0.573 0.000 2.715 351 N HA 0.234 4.974 4.740 -0.000 0.000 0.254 351 N C 2.088 177.540 175.510 -0.096 0.000 1.306 351 N CA 0.680 53.221 53.050 -0.847 0.000 0.956 351 N CB -0.196 37.654 38.487 -1.063 0.000 1.296 351 N HN 0.858 nan 8.380 nan 0.000 0.512 352 A N 0.974 123.831 122.820 0.061 0.000 1.881 352 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 352 A C 2.074 179.678 177.584 0.034 0.000 1.215 352 A CA 1.204 53.184 52.037 -0.095 0.000 0.648 352 A CB -0.729 17.870 19.000 -0.669 0.000 0.832 352 A HN 0.531 nan 8.150 nan 0.000 0.455 353 L N -1.979 119.301 121.223 0.094 0.000 2.089 353 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 353 L C 2.581 179.498 176.870 0.078 0.000 1.079 353 L CA 1.949 56.836 54.840 0.077 0.000 0.758 353 L CB -0.522 41.434 42.059 -0.171 0.000 0.891 353 L HN 0.474 nan 8.230 nan 0.000 0.433 354 M N -1.971 117.697 119.600 0.114 0.000 2.371 354 M HA 0.032 4.512 4.480 -0.000 0.000 0.246 354 M C 0.406 176.729 176.300 0.038 0.000 1.103 354 M CA 0.455 55.804 55.300 0.082 0.000 1.010 354 M CB 0.475 33.175 32.600 0.166 0.000 1.457 354 M HN 0.113 nan 8.290 nan 0.000 0.486 355 D N -0.741 119.670 120.400 0.019 0.000 2.292 355 D HA 0.181 4.821 4.640 -0.000 0.000 0.322 355 D C 0.618 176.907 176.300 -0.017 0.000 1.087 355 D CA 0.691 54.686 54.000 -0.007 0.000 0.857 355 D CB 1.280 42.068 40.800 -0.021 0.000 1.445 355 D HN 0.312 nan 8.370 nan 0.000 0.528 356 G N 1.821 110.616 108.800 -0.008 0.000 2.860 356 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.553 356 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.553 356 G C 0.270 175.151 174.900 -0.032 0.000 1.439 356 G CA -0.360 44.728 45.100 -0.020 0.000 0.879 356 G HN 0.535 nan 8.290 nan 0.000 0.545 357 A N 0.288 123.086 122.820 -0.037 0.000 2.567 357 A HA 0.434 4.753 4.320 -0.000 0.000 0.263 357 A C 1.932 179.507 177.584 -0.016 0.000 1.030 357 A CA 1.642 53.662 52.037 -0.028 0.000 0.833 357 A CB -0.357 18.617 19.000 -0.043 0.000 0.924 357 A HN 2.420 nan 8.150 nan 0.000 0.518 358 S N 1.999 117.701 115.700 0.004 0.000 2.474 358 S HA -0.154 4.316 4.470 -0.000 0.000 0.235 358 S C 1.258 175.863 174.600 0.008 0.000 0.997 358 S CA 1.070 59.277 58.200 0.012 0.000 0.949 358 S CB -0.108 63.113 63.200 0.034 0.000 0.766 358 S HN 0.905 nan 8.310 nan 0.000 0.517 359 Q N 1.222 121.024 119.800 0.004 0.000 2.244 359 Q HA 0.429 4.769 4.340 -0.000 0.000 0.239 359 Q C -0.263 175.728 176.000 -0.016 0.000 0.890 359 Q CA -0.086 55.716 55.803 -0.002 0.000 0.964 359 Q CB -0.493 28.244 28.738 -0.001 0.000 1.076 359 Q HN 0.539 nan 8.270 nan 0.000 0.447 360 L N 0.702 121.913 121.223 -0.020 0.000 2.409 360 L HA 0.594 4.934 4.340 -0.000 0.000 0.262 360 L C -0.362 176.493 176.870 -0.024 0.000 0.992 360 L CA -0.871 53.952 54.840 -0.029 0.000 0.817 360 L CB 2.115 44.147 42.059 -0.046 0.000 1.350 360 L HN 0.043 nan 8.230 nan 0.000 0.411 361 M N 0.275 119.861 119.600 -0.024 0.000 2.811 361 M HA 0.556 5.036 4.480 -0.000 0.000 0.303 361 M C 0.958 177.245 176.300 -0.023 0.000 1.227 361 M CA -0.265 55.024 55.300 -0.019 0.000 0.874 361 M CB 0.941 33.533 32.600 -0.014 0.000 1.681 361 M HN 0.755 nan 8.290 nan 0.000 0.500 362 G N 1.242 110.032 108.800 -0.018 0.000 2.596 362 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.334 362 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.334 362 G C 0.593 175.478 174.900 -0.025 0.000 1.351 362 G CA 1.161 46.250 45.100 -0.018 0.000 0.965 362 G HN 0.785 nan 8.290 nan 0.000 0.533 363 E N 0.581 120.766 120.200 -0.024 0.000 2.153 363 E HA -0.052 4.297 4.350 -0.000 0.000 0.194 363 E C 2.288 178.858 176.600 -0.049 0.000 0.988 363 E CA 1.034 57.415 56.400 -0.032 0.000 0.811 363 E CB -0.170 29.517 29.700 -0.022 0.000 0.746 363 E HN 0.415 nan 8.360 nan 0.000 0.466 364 N N 0.261 118.932 118.700 -0.048 0.000 2.651 364 N HA -0.160 4.580 4.740 -0.000 0.000 0.193 364 N C 1.225 176.692 175.510 -0.071 0.000 1.149 364 N CA 0.695 53.707 53.050 -0.064 0.000 0.933 364 N CB 0.074 38.530 38.487 -0.052 0.000 0.974 364 N HN 0.174 nan 8.380 nan 0.000 0.448 365 R N -0.870 119.593 120.500 -0.061 0.000 2.492 365 R HA 0.042 4.381 4.340 -0.000 0.000 0.219 365 R C 1.290 177.552 176.300 -0.064 0.000 0.886 365 R CA 0.680 56.744 56.100 -0.059 0.000 1.003 365 R CB 0.064 30.340 30.300 -0.040 0.000 1.345 365 R HN 0.217 nan 8.270 nan 0.000 0.631 366 T N -0.588 113.930 114.554 -0.059 0.000 3.067 366 T HA -0.032 4.318 4.350 -0.000 0.000 0.261 366 T C 1.940 176.590 174.700 -0.083 0.000 1.110 366 T CA 0.735 62.799 62.100 -0.060 0.000 1.113 366 T CB -0.065 68.777 68.868 -0.043 0.000 0.917 366 T HN 0.317 nan 8.240 nan 0.000 0.499 367 M N 1.812 121.354 119.600 -0.097 0.000 2.349 367 M HA 0.116 4.596 4.480 -0.000 0.000 0.266 367 M C 2.296 178.491 176.300 -0.175 0.000 1.076 367 M CA 1.549 56.776 55.300 -0.121 0.000 1.126 367 M CB -1.182 31.344 32.600 -0.124 0.000 1.392 367 M HN 0.247 nan 8.290 nan 0.000 0.440 368 T N -0.185 114.265 114.554 -0.173 0.000 3.118 368 T HA 0.226 4.576 4.350 -0.000 0.000 0.260 368 T C 0.727 175.249 174.700 -0.297 0.000 1.139 368 T CA -0.121 61.854 62.100 -0.209 0.000 1.085 368 T CB -0.798 67.995 68.868 -0.124 0.000 0.934 368 T HN 0.420 nan 8.240 nan 0.000 0.518 369 I N 2.137 122.579 120.570 -0.215 0.000 2.556 369 I HA 0.116 4.286 4.170 -0.000 0.000 0.284 369 I C 1.532 177.483 176.117 -0.276 0.000 1.114 369 I CA -0.332 60.871 61.300 -0.162 0.000 1.418 369 I CB 0.578 38.528 38.000 -0.083 0.000 1.394 369 I HN 0.253 nan 8.210 nan 0.000 0.552 370 H N 3.121 122.181 119.070 -0.017 0.000 2.582 370 H HA 0.078 4.634 4.556 -0.000 0.000 0.269 370 H C 0.560 175.826 175.328 -0.105 0.000 0.962 370 H CA -0.051 55.982 56.048 -0.026 0.000 1.230 370 H CB 0.161 29.933 29.762 0.016 0.000 1.445 370 H HN 0.541 nan 8.280 nan 0.000 0.528 371 N N 1.018 119.708 118.700 -0.018 0.000 2.412 371 N HA -0.014 4.726 4.740 -0.000 0.000 0.258 371 N C 0.531 175.983 175.510 -0.096 0.000 1.236 371 N CA 1.278 54.279 53.050 -0.081 0.000 0.882 371 N CB 0.173 38.630 38.487 -0.050 0.000 1.066 371 N HN 0.541 nan 8.380 nan 0.000 0.465 372 G N 2.935 111.658 108.800 -0.128 0.000 2.392 372 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.290 372 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.290 372 G C -0.589 174.216 174.900 -0.157 0.000 1.032 372 G CA 0.014 45.039 45.100 -0.125 0.000 1.269 372 G HN 0.487 nan 8.290 nan 0.000 0.511 373 M N -0.475 119.051 119.600 -0.124 0.000 2.593 373 M HA 0.650 5.130 4.480 -0.000 0.000 0.290 373 M C -0.217 176.195 176.300 0.187 0.000 1.244 373 M CA -1.437 53.816 55.300 -0.078 0.000 0.857 373 M CB 1.606 34.229 32.600 0.039 0.000 1.738 373 M HN 0.060 nan 8.290 nan 0.000 0.461 374 F N 0.830 120.950 119.950 0.283 0.000 2.371 374 F HA 0.430 4.957 4.527 -0.000 0.000 0.329 374 F C 0.179 176.269 175.800 0.484 0.000 1.107 374 F CA -0.811 57.427 58.000 0.397 0.000 1.137 374 F CB 0.306 39.485 39.000 0.298 0.000 1.214 374 F HN 0.309 nan 8.300 nan 0.000 0.536 375 F N 1.713 122.030 119.950 0.612 0.000 2.427 375 F HA 0.465 4.992 4.527 -0.000 0.000 0.352 375 F C 0.061 176.053 175.800 0.321 0.000 1.100 375 F CA -0.332 57.728 58.000 0.100 0.000 1.191 375 F CB 0.376 39.289 39.000 -0.145 0.000 1.128 375 F HN 0.385 nan 8.300 nan 0.000 0.533 376 S N 2.475 118.339 115.700 0.272 0.000 2.671 376 S HA 0.888 5.358 4.470 -0.000 0.000 0.299 376 S C -0.550 174.304 174.600 0.422 0.000 1.116 376 S CA -0.650 57.839 58.200 0.481 0.000 0.912 376 S CB 1.947 65.384 63.200 0.395 0.000 1.130 376 S HN 0.788 nan 8.310 nan 0.000 0.501 377 T N -1.681 113.142 114.554 0.447 0.000 2.792 377 T HA 0.421 4.771 4.350 -0.000 0.000 0.303 377 T C 0.009 174.900 174.700 0.319 0.000 1.310 377 T CA -0.861 61.469 62.100 0.383 0.000 1.007 377 T CB 0.355 69.469 68.868 0.410 0.000 1.335 377 T HN 0.740 nan 8.240 nan 0.000 0.504 378 Y N 0.482 120.912 120.300 0.216 0.000 2.688 378 Y HA 0.225 4.775 4.550 -0.000 0.000 0.311 378 Y C 0.768 176.754 175.900 0.143 0.000 1.185 378 Y CA 0.677 58.867 58.100 0.151 0.000 1.336 378 Y CB -0.364 38.170 38.460 0.124 0.000 1.015 378 Y HN 0.681 nan 8.280 nan 0.000 0.522 379 D N -0.215 120.154 120.400 -0.051 0.000 2.636 379 D HA 0.168 4.808 4.640 -0.000 0.000 0.270 379 D C -0.086 176.223 176.300 0.016 0.000 1.430 379 D CA -0.340 53.615 54.000 -0.074 0.000 0.796 379 D CB 0.038 40.691 40.800 -0.244 0.000 1.117 379 D HN 0.245 nan 8.370 nan 0.000 0.480 380 R N 1.300 121.856 120.500 0.094 0.000 2.857 380 R HA 0.112 4.452 4.340 -0.000 0.000 0.216 380 R C -1.463 174.907 176.300 0.116 0.000 1.555 380 R CA -0.348 55.774 56.100 0.037 0.000 1.408 380 R CB -0.525 29.792 30.300 0.029 0.000 1.553 380 R HN -0.048 nan 8.270 nan 0.000 0.708 381 D N 0.720 121.179 120.400 0.099 0.000 2.434 381 D HA 0.012 4.652 4.640 -0.000 0.000 0.252 381 D C -0.351 176.041 176.300 0.153 0.000 1.185 381 D CA 0.690 54.776 54.000 0.143 0.000 0.886 381 D CB 0.828 41.693 40.800 0.108 0.000 1.148 381 D HN 0.418 nan 8.370 nan 0.000 0.483 382 N N 1.830 120.682 118.700 0.253 0.000 2.011 382 N HA 0.005 4.745 4.740 -0.000 0.000 0.228 382 N C -0.701 175.047 175.510 0.396 0.000 1.378 382 N CA -0.295 52.968 53.050 0.355 0.000 0.852 382 N CB 0.287 39.030 38.487 0.426 0.000 1.111 382 N HN 0.543 nan 8.380 nan 0.000 0.497 383 D N -0.507 120.088 120.400 0.324 0.000 2.319 383 D HA 0.100 4.740 4.640 -0.000 0.000 0.235 383 D C 1.243 177.690 176.300 0.246 0.000 1.304 383 D CA 0.218 54.397 54.000 0.299 0.000 0.894 383 D CB 0.257 41.230 40.800 0.288 0.000 1.183 383 D HN 0.062 nan 8.370 nan 0.000 0.472 384 G N -1.331 107.586 108.800 0.195 0.000 3.678 384 G HA2 0.133 4.093 3.960 -0.000 0.000 0.287 384 G HA3 0.133 4.093 3.960 -0.000 0.000 0.287 384 G C -0.845 174.194 174.900 0.232 0.000 1.280 384 G CA -0.714 44.474 45.100 0.146 0.000 1.118 384 G HN 0.455 nan 8.290 nan 0.000 0.563 385 W N 1.740 123.062 121.300 0.037 0.000 1.710 385 W HA 0.458 5.118 4.660 -0.000 0.000 0.326 385 W C -0.280 176.255 176.519 0.026 0.000 0.801 385 W CA -2.027 55.330 57.345 0.020 0.000 2.715 385 W CB -0.029 29.436 29.460 0.008 0.000 1.934 385 W HN -0.159 nan 8.180 nan 0.000 0.609 386 L N 3.887 125.200 121.223 0.151 0.000 2.780 386 L HA -0.016 4.324 4.340 -0.000 0.000 0.275 386 L C 1.014 177.837 176.870 -0.078 0.000 1.153 386 L CA 1.738 56.598 54.840 0.033 0.000 0.993 386 L CB -1.231 40.861 42.059 0.055 0.000 1.319 386 L HN 0.377 nan 8.230 nan 0.000 0.479 387 T N -0.848 113.606 114.554 -0.167 0.000 2.647 387 T HA 0.477 4.827 4.350 -0.000 0.000 0.295 387 T C 0.807 175.406 174.700 -0.168 0.000 1.126 387 T CA -0.006 61.958 62.100 -0.227 0.000 1.040 387 T CB 1.460 70.048 68.868 -0.467 0.000 1.472 387 T HN 0.365 nan 8.240 nan 0.000 0.500 388 S N 0.048 115.649 115.700 -0.166 0.000 2.339 388 S HA 0.176 4.645 4.470 -0.000 0.000 0.189 388 S C 0.647 175.174 174.600 -0.120 0.000 0.966 388 S CA 0.385 58.518 58.200 -0.112 0.000 0.925 388 S CB -1.114 62.035 63.200 -0.084 0.000 0.890 388 S HN 0.888 nan 8.310 nan 0.000 0.539 389 D N 4.656 124.980 120.400 -0.127 0.000 3.061 389 D HA -0.020 4.620 4.640 -0.000 0.000 0.226 389 D C -1.240 174.993 176.300 -0.113 0.000 1.168 389 D CA -0.788 53.148 54.000 -0.106 0.000 0.822 389 D CB 0.857 41.589 40.800 -0.112 0.000 1.152 389 D HN 0.168 nan 8.370 nan 0.000 0.555 390 P HA -0.126 nan 4.420 nan 0.000 0.223 390 P C 1.159 178.460 177.300 0.001 0.000 1.151 390 P CA 0.668 63.753 63.100 -0.024 0.000 0.787 390 P CB 0.301 32.004 31.700 0.005 0.000 0.788 391 R N 0.536 121.040 120.500 0.007 0.000 2.115 391 R HA 0.003 4.343 4.340 -0.000 0.000 0.230 391 R C 1.062 177.392 176.300 0.051 0.000 1.111 391 R CA 0.810 56.947 56.100 0.061 0.000 0.976 391 R CB -0.301 30.046 30.300 0.079 0.000 0.870 391 R HN 0.292 nan 8.270 nan 0.000 0.445 392 K N 2.247 122.596 120.400 -0.084 0.000 2.187 392 K HA 0.113 4.433 4.320 -0.000 0.000 0.242 392 K C -0.373 176.094 176.600 -0.223 0.000 1.179 392 K CA 0.186 56.313 56.287 -0.267 0.000 1.097 392 K CB 0.498 32.521 32.500 -0.796 0.000 1.634 392 K HN 0.125 nan 8.250 nan 0.000 0.335 393 Q N 0.596 120.484 119.800 0.148 0.000 2.323 393 Q HA 0.161 4.501 4.340 -0.000 0.000 0.271 393 Q C 0.377 176.537 176.000 0.266 0.000 1.048 393 Q CA -0.622 55.312 55.803 0.217 0.000 0.792 393 Q CB 1.898 30.712 28.738 0.127 0.000 1.280 393 Q HN 0.510 nan 8.270 nan 0.000 0.441 394 c N 0.651 119.395 118.600 0.239 0.000 2.403 394 c HA -0.165 4.405 4.570 -0.000 0.000 0.277 394 c C 2.719 176.455 174.090 -0.590 0.000 1.248 394 c CA 1.679 57.887 56.329 -0.202 0.000 1.762 394 c CB -0.407 41.904 42.510 -0.331 0.000 2.014 394 c HN 0.938 nan 8.230 nan 0.000 0.486 395 S N -0.318 115.115 115.700 -0.446 0.000 2.402 395 S HA -0.126 4.344 4.470 -0.000 0.000 0.229 395 S C 1.898 176.466 174.600 -0.054 0.000 1.021 395 S CA 1.282 59.311 58.200 -0.284 0.000 0.974 395 S CB -0.172 63.124 63.200 0.160 0.000 0.800 395 S HN 0.650 nan 8.310 nan 0.000 0.484 396 K N 0.626 121.020 120.400 -0.010 0.000 1.984 396 K HA 0.004 4.324 4.320 -0.000 0.000 0.209 396 K C 0.760 177.200 176.600 -0.266 0.000 1.046 396 K CA 0.917 57.185 56.287 -0.032 0.000 0.934 396 K CB -0.110 32.416 32.500 0.044 0.000 0.717 396 K HN 0.497 nan 8.250 nan 0.000 0.438 397 E N 0.431 120.450 120.200 -0.302 0.000 2.345 397 E HA -0.013 4.337 4.350 -0.000 0.000 0.259 397 E C -0.373 176.111 176.600 -0.193 0.000 1.117 397 E CA -0.142 56.004 56.400 -0.424 0.000 0.913 397 E CB 0.662 30.275 29.700 -0.145 0.000 1.057 397 E HN 0.103 nan 8.360 nan 0.000 0.432 398 D N -0.345 120.025 120.400 -0.050 0.000 2.978 398 D HA -0.148 4.491 4.640 -0.000 0.000 0.205 398 D C 0.274 176.646 176.300 0.120 0.000 1.093 398 D CA 1.320 55.372 54.000 0.088 0.000 1.006 398 D CB -1.645 39.210 40.800 0.091 0.000 1.116 398 D HN 0.760 nan 8.370 nan 0.000 0.419 399 G N 0.450 109.274 108.800 0.040 0.000 2.629 399 G HA2 0.305 4.265 3.960 -0.000 0.000 0.334 399 G HA3 0.305 4.265 3.960 -0.000 0.000 0.334 399 G C 0.701 175.731 174.900 0.216 0.000 0.169 399 G CA 1.382 46.540 45.100 0.097 0.000 1.174 399 G HN 1.008 nan 8.290 nan 0.000 0.506 400 G N 0.227 109.220 108.800 0.322 0.000 2.349 400 G HA2 0.712 4.671 3.960 -0.000 0.000 0.294 400 G HA3 0.712 4.671 3.960 -0.000 0.000 0.294 400 G C -0.232 174.858 174.900 0.316 0.000 1.380 400 G CA 0.017 45.345 45.100 0.380 0.000 0.811 400 G HN 1.374 nan 8.290 nan 0.000 0.519 401 G N -0.696 108.080 108.800 -0.039 0.000 2.370 401 G HA2 0.594 4.554 3.960 -0.000 0.000 0.317 401 G HA3 0.594 4.554 3.960 -0.000 0.000 0.317 401 G C -0.820 173.358 174.900 -1.203 0.000 1.162 401 G CA -0.419 44.133 45.100 -0.914 0.000 0.922 401 G HN 0.782 nan 8.290 nan 0.000 0.454 402 W N 3.337 123.521 121.300 -1.860 0.000 3.059 402 W HA 0.275 4.934 4.660 -0.000 0.000 0.329 402 W C -1.195 174.392 176.519 -1.553 0.000 1.246 402 W CA -1.319 54.854 57.345 -1.952 0.000 1.190 402 W CB 1.236 29.732 29.460 -1.607 0.000 1.423 402 W HN 0.444 nan 8.180 nan 0.000 0.571 403 W N 4.735 125.196 121.300 -1.399 0.000 1.371 403 W HA 0.099 4.759 4.660 -0.000 0.000 0.482 403 W C -0.265 176.082 176.519 -0.287 0.000 0.640 403 W CA -0.248 56.693 57.345 -0.673 0.000 2.164 403 W CB -1.327 27.769 29.460 -0.607 0.000 1.613 403 W HN 0.158 nan 8.180 nan 0.000 0.212 404 Y N 1.405 121.768 120.300 0.105 0.000 2.153 404 Y HA -0.040 4.509 4.550 -0.000 0.000 0.383 404 Y C 1.194 177.145 175.900 0.085 0.000 1.281 404 Y CA 0.728 58.957 58.100 0.215 0.000 1.804 404 Y CB 0.228 38.792 38.460 0.175 0.000 1.546 404 Y HN 0.228 nan 8.280 nan 0.000 0.694 405 N N -0.351 118.475 118.700 0.210 0.000 5.713 405 N HA -0.019 4.721 4.740 -0.000 0.000 0.140 405 N C -0.982 174.490 175.510 -0.064 0.000 1.113 405 N CA -0.434 52.640 53.050 0.041 0.000 1.054 405 N CB 0.106 38.555 38.487 -0.062 0.000 1.549 405 N HN 0.601 nan 8.380 nan 0.000 1.085 406 R N 2.959 123.407 120.500 -0.086 0.000 3.460 406 R HA -0.315 4.024 4.340 -0.000 0.000 0.254 406 R C 0.287 176.343 176.300 -0.406 0.000 1.028 406 R CA 1.486 57.385 56.100 -0.336 0.000 0.688 406 R CB -2.354 27.817 30.300 -0.215 0.000 1.062 406 R HN 0.918 nan 8.270 nan 0.000 0.463 407 c N -4.324 114.105 118.600 -0.284 0.000 5.883 407 c HA -0.285 4.285 4.570 -0.000 0.000 0.328 407 c C 0.493 174.635 174.090 0.087 0.000 2.432 407 c CA 0.919 57.161 56.329 -0.144 0.000 2.196 407 c CB -1.322 40.954 42.510 -0.389 0.000 3.236 407 c HN 0.952 nan 8.230 nan 0.000 0.262 408 H N -0.537 118.542 119.070 0.015 0.000 2.887 408 H HA 0.573 5.129 4.556 -0.000 0.000 0.290 408 H C -0.124 175.252 175.328 0.080 0.000 1.429 408 H CA 0.052 56.176 56.048 0.127 0.000 1.137 408 H CB 1.090 31.122 29.762 0.450 0.000 1.824 408 H HN 1.145 nan 8.280 nan 0.000 0.520 409 A N 0.498 123.687 122.820 0.615 0.000 2.066 409 A HA 0.652 4.972 4.320 -0.000 0.000 0.198 409 A C 0.547 178.155 177.584 0.041 0.000 1.405 409 A CA 0.660 52.836 52.037 0.232 0.000 0.973 409 A CB 0.220 19.267 19.000 0.078 0.000 1.026 409 A HN 0.972 nan 8.150 nan 0.000 0.474 410 A N 0.373 123.113 122.820 -0.134 0.000 2.335 410 A HA 0.616 4.936 4.320 -0.000 0.000 0.304 410 A C -0.869 176.194 177.584 -0.869 0.000 1.118 410 A CA -0.492 51.123 52.037 -0.703 0.000 0.757 410 A CB 0.464 18.665 19.000 -1.331 0.000 1.188 410 A HN 0.079 nan 8.150 nan 0.000 0.460 411 N N 2.928 121.078 118.700 -0.915 0.000 3.040 411 N HA 0.364 5.104 4.740 -0.000 0.000 0.305 411 N C -2.984 172.056 175.510 -0.783 0.000 1.611 411 N CA -1.929 50.490 53.050 -1.052 0.000 1.049 411 N CB 0.577 38.470 38.487 -0.990 0.000 1.342 411 N HN 0.281 nan 8.380 nan 0.000 0.497 412 P HA 0.265 nan 4.420 nan 0.000 0.272 412 P C -0.043 176.950 177.300 -0.512 0.000 1.240 412 P CA 0.094 62.861 63.100 -0.556 0.000 0.791 412 P CB 0.525 31.928 31.700 -0.494 0.000 0.978 413 N N -2.741 115.837 118.700 -0.202 0.000 2.965 413 N HA -0.138 4.602 4.740 -0.000 0.000 0.232 413 N C 0.817 176.356 175.510 0.048 0.000 0.913 413 N CA 1.602 54.675 53.050 0.038 0.000 0.981 413 N CB -2.126 36.424 38.487 0.105 0.000 1.077 413 N HN 0.593 nan 8.380 nan 0.000 0.589 414 G N -0.150 108.608 108.800 -0.071 0.000 2.447 414 G HA2 0.310 4.270 3.960 -0.000 0.000 0.269 414 G HA3 0.310 4.270 3.960 -0.000 0.000 0.269 414 G C 0.032 174.968 174.900 0.060 0.000 1.455 414 G CA -0.279 44.831 45.100 0.016 0.000 1.061 414 G HN 0.094 nan 8.290 nan 0.000 0.545 415 R N -0.719 119.822 120.500 0.068 0.000 2.254 415 R HA 0.126 4.466 4.340 -0.000 0.000 0.318 415 R C -1.235 175.047 176.300 -0.030 0.000 1.031 415 R CA -0.551 55.542 56.100 -0.012 0.000 0.905 415 R CB 1.198 31.417 30.300 -0.135 0.000 1.050 415 R HN 0.506 nan 8.270 nan 0.000 0.456 416 Y N 4.054 124.271 120.300 -0.139 0.000 2.620 416 Y HA 0.052 4.602 4.550 -0.000 0.000 0.352 416 Y C -0.713 175.135 175.900 -0.086 0.000 1.140 416 Y CA -0.116 57.940 58.100 -0.074 0.000 1.529 416 Y CB -0.229 38.199 38.460 -0.053 0.000 1.321 416 Y HN 0.378 nan 8.280 nan 0.000 0.501 417 Y N 3.991 124.044 120.300 -0.412 0.000 2.319 417 Y HA 0.038 4.588 4.550 -0.000 0.000 0.328 417 Y C 0.374 175.993 175.900 -0.468 0.000 1.133 417 Y CA -0.684 57.206 58.100 -0.350 0.000 1.265 417 Y CB 0.414 38.615 38.460 -0.431 0.000 1.218 417 Y HN 0.541 nan 8.280 nan 0.000 0.508 418 W N 3.198 124.353 121.300 -0.241 0.000 2.190 418 W HA 0.326 4.986 4.660 -0.000 0.000 0.330 418 W C 0.912 176.903 176.519 -0.881 0.000 1.299 418 W CA 1.189 58.245 57.345 -0.482 0.000 1.215 418 W CB 1.019 30.332 29.460 -0.245 0.000 1.147 418 W HN 0.838 nan 8.180 nan 0.000 0.563 419 G N 2.259 109.805 108.800 -2.090 0.000 2.284 419 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.247 419 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.247 419 G C 1.054 174.942 174.900 -1.687 0.000 1.012 419 G CA 0.933 45.069 45.100 -1.606 0.000 0.618 419 G HN 1.814 nan 8.290 nan 0.000 0.521 420 G N -1.081 106.833 108.800 -1.476 0.000 2.640 420 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.226 420 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.226 420 G C 0.360 174.782 174.900 -0.796 0.000 1.222 420 G CA 1.144 45.627 45.100 -1.030 0.000 0.729 420 G HN 1.286 nan 8.290 nan 0.000 0.516 421 Q N 1.301 120.775 119.800 -0.543 0.000 2.295 421 Q HA 0.576 4.916 4.340 -0.000 0.000 0.259 421 Q C -0.141 175.811 176.000 -0.081 0.000 0.976 421 Q CA -0.072 55.597 55.803 -0.224 0.000 0.923 421 Q CB 0.914 29.585 28.738 -0.112 0.000 1.185 421 Q HN 0.812 nan 8.270 nan 0.000 0.410 422 Y N -0.918 119.238 120.300 -0.241 0.000 2.805 422 Y HA 0.815 5.365 4.550 -0.000 0.000 0.323 422 Y C -0.461 175.321 175.900 -0.197 0.000 1.279 422 Y CA -1.181 56.754 58.100 -0.276 0.000 1.103 422 Y CB 0.925 38.978 38.460 -0.679 0.000 1.324 422 Y HN 0.428 nan 8.280 nan 0.000 0.498 423 T N -2.629 111.713 114.554 -0.353 0.000 2.816 423 T HA 0.215 4.565 4.350 -0.000 0.000 0.299 423 T C 0.359 174.656 174.700 -0.671 0.000 1.230 423 T CA -0.434 61.266 62.100 -0.667 0.000 1.007 423 T CB 0.944 69.562 68.868 -0.417 0.000 1.289 423 T HN 1.266 nan 8.240 nan 0.000 0.508 424 W N 2.155 122.786 121.300 -1.114 0.000 2.304 424 W HA -0.178 4.481 4.660 -0.000 0.000 0.315 424 W C 0.602 176.989 176.519 -0.220 0.000 1.233 424 W CA 2.330 59.268 57.345 -0.679 0.000 1.261 424 W CB -1.562 27.577 29.460 -0.536 0.000 1.150 424 W HN 0.775 nan 8.180 nan 0.000 0.494 425 D N 0.232 119.798 120.400 -1.389 0.000 2.378 425 D HA -0.121 4.519 4.640 -0.000 0.000 0.227 425 D C 1.928 177.941 176.300 -0.478 0.000 1.012 425 D CA 0.909 54.198 54.000 -1.186 0.000 0.905 425 D CB -0.953 39.009 40.800 -1.396 0.000 0.895 425 D HN 0.289 nan 8.370 nan 0.000 0.532 426 M N 0.054 119.499 119.600 -0.258 0.000 2.516 426 M HA 0.218 4.698 4.480 -0.000 0.000 0.259 426 M C 0.888 177.281 176.300 0.155 0.000 1.146 426 M CA 0.015 55.309 55.300 -0.009 0.000 1.122 426 M CB 0.425 33.100 32.600 0.124 0.000 1.341 426 M HN -0.023 nan 8.290 nan 0.000 0.478 427 A N 1.064 124.007 122.820 0.205 0.000 2.401 427 A HA 0.101 4.421 4.320 -0.000 0.000 0.259 427 A C 1.158 178.870 177.584 0.213 0.000 1.103 427 A CA -0.170 52.069 52.037 0.337 0.000 0.789 427 A CB 0.350 19.635 19.000 0.475 0.000 1.035 427 A HN 0.376 nan 8.150 nan 0.000 0.491 428 K N 0.888 121.420 120.400 0.220 0.000 2.074 428 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 428 K C 0.313 176.986 176.600 0.122 0.000 1.048 428 K CA 1.913 58.289 56.287 0.148 0.000 0.926 428 K CB -0.184 32.441 32.500 0.208 0.000 0.713 428 K HN 0.902 nan 8.250 nan 0.000 0.444 429 H N -1.496 117.654 119.070 0.135 0.000 2.481 429 H HA 0.144 4.699 4.556 -0.000 0.000 0.273 429 H C 0.563 176.013 175.328 0.203 0.000 1.145 429 H CA 0.029 56.165 56.048 0.146 0.000 0.964 429 H CB 0.879 30.725 29.762 0.140 0.000 1.722 429 H HN 0.518 nan 8.280 nan 0.000 0.573 430 G N 2.319 111.309 108.800 0.316 0.000 2.256 430 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.279 430 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.279 430 G C 0.866 176.046 174.900 0.466 0.000 0.998 430 G CA 1.429 46.754 45.100 0.376 0.000 0.720 430 G HN 0.593 nan 8.290 nan 0.000 0.521 431 T N -2.391 112.433 114.554 0.449 0.000 2.893 431 T HA 0.529 4.879 4.350 -0.000 0.000 0.279 431 T C 0.202 175.248 174.700 0.577 0.000 0.991 431 T CA 0.189 62.545 62.100 0.428 0.000 0.950 431 T CB 1.636 70.636 68.868 0.220 0.000 1.223 431 T HN 0.274 nan 8.240 nan 0.000 0.585 432 D N 0.857 121.411 120.400 0.256 0.000 2.781 432 D HA 0.201 4.841 4.640 -0.000 0.000 0.254 432 D C -0.942 175.546 176.300 0.314 0.000 1.213 432 D CA -0.603 53.461 54.000 0.107 0.000 0.994 432 D CB -0.699 39.698 40.800 -0.672 0.000 1.019 432 D HN 0.668 nan 8.370 nan 0.000 0.514 433 D N -0.233 120.409 120.400 0.404 0.000 2.264 433 D HA 0.564 5.204 4.640 -0.000 0.000 0.250 433 D C 0.669 177.146 176.300 0.294 0.000 1.113 433 D CA -0.630 53.550 54.000 0.299 0.000 0.871 433 D CB 1.606 42.553 40.800 0.246 0.000 1.167 433 D HN 0.391 nan 8.370 nan 0.000 0.447 434 G N -0.125 108.774 108.800 0.164 0.000 2.340 434 G HA2 0.292 4.252 3.960 -0.000 0.000 0.300 434 G HA3 0.292 4.252 3.960 -0.000 0.000 0.300 434 G C -1.154 173.766 174.900 0.033 0.000 1.488 434 G CA -1.057 44.106 45.100 0.105 0.000 0.878 434 G HN 0.475 nan 8.290 nan 0.000 0.618 435 V N 1.224 121.159 119.914 0.034 0.000 2.266 435 V HA 0.376 4.496 4.120 -0.000 0.000 0.240 435 V C 1.103 177.253 176.094 0.093 0.000 1.225 435 V CA 0.306 62.617 62.300 0.017 0.000 1.237 435 V CB -0.535 31.320 31.823 0.055 0.000 1.343 435 V HN 1.335 nan 8.190 nan 0.000 0.496 436 V N 1.350 121.289 119.914 0.041 0.000 2.919 436 V HA 0.715 4.834 4.120 -0.000 0.000 0.316 436 V C -0.951 175.237 176.094 0.156 0.000 1.077 436 V CA -0.790 61.597 62.300 0.144 0.000 0.977 436 V CB 2.711 34.608 31.823 0.124 0.000 1.039 436 V HN 0.753 nan 8.190 nan 0.000 0.441 437 W N 5.288 126.628 121.300 0.066 0.000 2.162 437 W HA 0.379 5.039 4.660 -0.000 0.000 0.292 437 W C 0.549 177.143 176.519 0.125 0.000 0.998 437 W CA -0.720 56.667 57.345 0.070 0.000 1.570 437 W CB 1.584 31.095 29.460 0.085 0.000 1.644 437 W HN 0.833 nan 8.180 nan 0.000 0.360 438 M N 1.366 121.006 119.600 0.066 0.000 2.152 438 M HA -0.391 4.089 4.480 -0.000 0.000 0.251 438 M C 1.641 178.028 176.300 0.145 0.000 1.080 438 M CA 2.189 57.528 55.300 0.066 0.000 1.079 438 M CB -0.473 32.121 32.600 -0.011 0.000 1.317 438 M HN 0.195 nan 8.290 nan 0.000 0.404 439 N N -1.436 117.369 118.700 0.175 0.000 2.588 439 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 439 N C 1.100 176.861 175.510 0.419 0.000 1.094 439 N CA 1.194 54.406 53.050 0.270 0.000 0.921 439 N CB -0.020 38.642 38.487 0.293 0.000 0.959 439 N HN 0.557 nan 8.380 nan 0.000 0.448 440 W N 0.792 122.221 121.300 0.215 0.000 3.517 440 W HA 0.215 4.875 4.660 -0.000 0.000 0.234 440 W C 0.597 177.124 176.519 0.014 0.000 0.972 440 W CA 0.541 57.949 57.345 0.104 0.000 2.002 440 W CB 0.269 29.779 29.460 0.084 0.000 1.018 440 W HN -0.299 nan 8.180 nan 0.000 0.712 441 K N 0.846 121.293 120.400 0.079 0.000 2.564 441 K HA 0.451 4.771 4.320 -0.000 0.000 0.205 441 K C 0.531 177.128 176.600 -0.006 0.000 1.053 441 K CA 0.510 56.694 56.287 -0.172 0.000 1.072 441 K CB 0.346 32.574 32.500 -0.455 0.000 0.822 441 K HN 0.223 nan 8.250 nan 0.000 0.497 442 G N 1.037 109.855 108.800 0.031 0.000 2.750 442 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.228 442 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.228 442 G C 0.687 175.545 174.900 -0.071 0.000 1.367 442 G CA -0.010 45.078 45.100 -0.018 0.000 0.871 442 G HN 0.080 nan 8.290 nan 0.000 0.560 443 S N -0.740 114.784 115.700 -0.293 0.000 2.414 443 S HA 0.017 4.487 4.470 -0.000 0.000 0.227 443 S C 1.219 175.389 174.600 -0.717 0.000 1.022 443 S CA 1.858 59.716 58.200 -0.570 0.000 0.958 443 S CB -0.123 62.483 63.200 -0.990 0.000 0.797 443 S HN 0.483 nan 8.310 nan 0.000 0.493 444 W N 0.895 122.100 121.300 -0.158 0.000 3.221 444 W HA 0.406 5.066 4.660 -0.000 0.000 0.436 444 W C -0.301 176.030 176.519 -0.314 0.000 0.913 444 W CA -0.764 56.227 57.345 -0.589 0.000 2.004 444 W CB -0.087 29.049 29.460 -0.540 0.000 1.007 444 W HN 0.132 nan 8.180 nan 0.000 0.838 445 Y N 1.116 121.478 120.300 0.104 0.000 2.329 445 Y HA 0.402 4.952 4.550 -0.000 0.000 0.328 445 Y C -0.246 175.830 175.900 0.294 0.000 0.992 445 Y CA -1.491 56.729 58.100 0.200 0.000 1.151 445 Y CB 1.384 39.895 38.460 0.085 0.000 1.150 445 Y HN -0.226 nan 8.280 nan 0.000 0.450 446 S N 7.570 123.323 115.700 0.090 0.000 2.430 446 S HA 0.443 4.913 4.470 -0.000 0.000 0.289 446 S C -0.018 174.681 174.600 0.165 0.000 1.143 446 S CA -0.866 57.382 58.200 0.079 0.000 1.067 446 S CB -0.046 63.085 63.200 -0.115 0.000 0.964 446 S HN 0.651 nan 8.310 nan 0.000 0.485 447 M N 3.877 123.643 119.600 0.276 0.000 2.228 447 M HA 0.152 4.632 4.480 -0.000 0.000 0.303 447 M C 1.539 177.867 176.300 0.047 0.000 1.099 447 M CA 0.491 55.954 55.300 0.271 0.000 1.171 447 M CB -0.074 32.643 32.600 0.196 0.000 1.412 447 M HN 0.784 nan 8.290 nan 0.000 0.447 448 R N 0.385 120.719 120.500 -0.276 0.000 2.308 448 R HA 0.184 4.523 4.340 -0.000 0.000 0.202 448 R C -0.379 175.753 176.300 -0.281 0.000 0.898 448 R CA 0.522 56.199 56.100 -0.705 0.000 1.046 448 R CB 0.737 29.879 30.300 -1.930 0.000 1.026 448 R HN 0.559 nan 8.270 nan 0.000 0.512 449 K N 0.711 121.014 120.400 -0.161 0.000 2.571 449 K HA 0.250 4.570 4.320 -0.000 0.000 0.252 449 K C -1.865 174.676 176.600 -0.098 0.000 0.956 449 K CA -0.630 55.579 56.287 -0.130 0.000 0.822 449 K CB 2.123 34.515 32.500 -0.180 0.000 1.286 449 K HN -0.114 nan 8.250 nan 0.000 0.439 450 M N 2.323 121.862 119.600 -0.100 0.000 2.238 450 M HA 0.335 4.815 4.480 -0.000 0.000 0.278 450 M C -1.743 174.483 176.300 -0.122 0.000 1.040 450 M CA -0.240 54.998 55.300 -0.103 0.000 0.969 450 M CB 1.973 34.541 32.600 -0.053 0.000 1.694 450 M HN 0.479 nan 8.290 nan 0.000 0.472 451 S N 5.384 120.995 115.700 -0.148 0.000 2.548 451 S HA 0.881 5.351 4.470 -0.000 0.000 0.286 451 S C -1.015 173.503 174.600 -0.137 0.000 1.098 451 S CA -0.847 57.262 58.200 -0.152 0.000 0.930 451 S CB 1.626 64.716 63.200 -0.183 0.000 1.070 451 S HN 0.822 nan 8.310 nan 0.000 0.480 452 M N 3.123 122.658 119.600 -0.108 0.000 2.085 452 M HA 0.435 4.915 4.480 -0.000 0.000 0.309 452 M C -0.965 175.281 176.300 -0.090 0.000 0.947 452 M CA -0.334 54.915 55.300 -0.084 0.000 0.918 452 M CB 1.837 34.441 32.600 0.007 0.000 1.504 452 M HN 0.663 nan 8.290 nan 0.000 0.420 453 K N 3.810 124.148 120.400 -0.103 0.000 2.259 453 K HA 0.800 5.120 4.320 -0.000 0.000 0.252 453 K C -1.002 175.732 176.600 0.222 0.000 0.936 453 K CA -0.887 55.426 56.287 0.044 0.000 0.810 453 K CB 2.382 34.853 32.500 -0.048 0.000 1.143 453 K HN 0.565 nan 8.250 nan 0.000 0.427 454 I N -1.737 119.060 120.570 0.378 0.000 2.785 454 I HA 0.659 4.829 4.170 -0.000 0.000 0.302 454 I C -0.811 175.457 176.117 0.253 0.000 1.069 454 I CA -0.777 60.762 61.300 0.398 0.000 1.045 454 I CB 2.139 40.329 38.000 0.316 0.000 1.236 454 I HN 0.636 nan 8.210 nan 0.000 0.429 455 R N 3.716 124.237 120.500 0.036 0.000 2.680 455 R HA 0.616 4.956 4.340 -0.000 0.000 0.269 455 R C -3.042 173.175 176.300 -0.139 0.000 1.026 455 R CA -1.660 54.255 56.100 -0.309 0.000 0.889 455 R CB 2.720 32.350 30.300 -1.118 0.000 1.241 455 R HN 0.583 nan 8.270 nan 0.000 0.463 456 P HA 0.085 nan 4.420 nan 0.000 0.280 456 P C -0.095 177.183 177.300 -0.037 0.000 1.244 456 P CA -0.233 62.851 63.100 -0.026 0.000 0.784 456 P CB 0.437 32.112 31.700 -0.041 0.000 0.913 457 F N 0.000 119.938 119.950 -0.021 0.000 2.286 457 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 457 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 457 F CB 0.000 39.006 39.000 0.010 0.000 1.145 457 F HN 0.000 nan 8.300 nan 0.000 0.574