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 3bh0_1_A DATA FIRST_RESID 153 DATA SEQUENCE DDGSIDEALV TVYEEIESAD GNITGVPSGF TELDRMTYGY KRRNFVLIAA DATA SEQUENCE RPSMGKTAFA LKQAKNMSDN DDVVNLHSLE MGKKENIKRL IVTAGSINAQ DATA SEQUENCE KIKAARRDFA SEDWGKLSMA IGEISNSNIN IFDKAGQSVN YIWSKTRQTK DATA SEQUENCE RKNPGKRVIV MIDYLQLLEP AKANDSRTNQ ISQISRDLKK MARELDVVVI DATA SEQUENCE ALSQLSRQVE QRQDKRPMLS DLRESGQLEQ DADIIEFLYR DDYYDKESES DATA SEQUENCE KNIVEVIIAK HRDGPVGTVS LAFIKEYGNF VNLE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 153 D C 0.000 176.303 176.300 0.006 0.000 2.045 153 D CA 0.000 54.004 54.000 0.006 0.000 0.868 153 D CB 0.000 40.804 40.800 0.007 0.000 0.688 154 D N -0.145 120.258 120.400 0.005 0.000 2.440 154 D HA 0.389 5.027 4.640 -0.003 0.000 0.269 154 D C 1.256 177.559 176.300 0.005 0.000 1.249 154 D CA -0.354 53.649 54.000 0.004 0.000 1.055 154 D CB 0.229 41.031 40.800 0.003 0.000 1.104 154 D HN 0.219 nan 8.370 nan 0.000 0.561 155 G N -1.150 107.653 108.800 0.005 0.000 3.609 155 G HA2 0.131 4.089 3.960 -0.003 0.000 0.280 155 G HA3 0.131 4.089 3.960 -0.003 0.000 0.280 155 G C 0.332 175.235 174.900 0.005 0.000 1.155 155 G CA -0.272 44.831 45.100 0.006 0.000 0.876 155 G HN 0.460 nan 8.290 nan 0.000 0.535 156 S N 0.484 116.187 115.700 0.005 0.000 2.546 156 S HA 0.078 4.546 4.470 -0.003 0.000 0.290 156 S C 1.536 176.139 174.600 0.005 0.000 1.290 156 S CA -0.247 57.955 58.200 0.004 0.000 1.069 156 S CB 0.070 63.272 63.200 0.003 0.000 0.846 156 S HN 0.479 nan 8.310 nan 0.000 0.495 157 I N 1.513 122.085 120.570 0.004 0.000 3.956 157 I HA 0.288 4.457 4.170 -0.003 0.000 0.333 157 I C 0.939 177.059 176.117 0.006 0.000 1.302 157 I CA -0.158 61.145 61.300 0.006 0.000 1.122 157 I CB 0.028 38.031 38.000 0.005 0.000 1.013 157 I HN 0.379 nan 8.210 nan 0.000 0.405 158 D N 2.592 122.994 120.400 0.003 0.000 2.092 158 D HA -0.191 4.447 4.640 -0.003 0.000 0.193 158 D C 1.878 178.183 176.300 0.008 0.000 0.994 158 D CA 1.693 55.694 54.000 0.001 0.000 0.828 158 D CB -0.067 40.732 40.800 -0.001 0.000 0.963 158 D HN 0.565 nan 8.370 nan 0.000 0.450 159 E N 0.472 120.679 120.200 0.011 0.000 2.152 159 E HA -0.040 4.308 4.350 -0.003 0.000 0.192 159 E C 2.041 178.654 176.600 0.022 0.000 0.983 159 E CA 0.657 57.066 56.400 0.016 0.000 0.818 159 E CB 0.045 29.753 29.700 0.013 0.000 0.758 159 E HN 0.168 nan 8.360 nan 0.000 0.467 160 A N 1.152 123.983 122.820 0.019 0.000 1.929 160 A HA -0.116 4.203 4.320 -0.003 0.000 0.216 160 A C 2.113 179.715 177.584 0.031 0.000 1.176 160 A CA 0.666 52.716 52.037 0.023 0.000 0.628 160 A CB -0.333 18.678 19.000 0.018 0.000 0.816 160 A HN 0.181 nan 8.150 nan 0.000 0.444 161 L N 0.560 121.799 121.223 0.027 0.000 2.093 161 L HA -0.117 4.222 4.340 -0.003 0.000 0.208 161 L C 2.540 179.447 176.870 0.061 0.000 1.085 161 L CA 2.236 57.094 54.840 0.031 0.000 0.755 161 L CB -0.401 41.661 42.059 0.006 0.000 0.904 161 L HN 0.367 nan 8.230 nan 0.000 0.435 162 V N -3.769 116.182 119.914 0.062 0.000 2.379 162 V HA -0.151 3.967 4.120 -0.003 0.000 0.245 162 V C 2.401 178.577 176.094 0.137 0.000 1.044 162 V CA 1.754 64.123 62.300 0.116 0.000 1.036 162 V CB -1.943 29.930 31.823 0.083 0.000 0.664 162 V HN 0.597 nan 8.190 nan 0.000 0.453 163 T N -1.233 113.366 114.554 0.076 0.000 2.821 163 T HA -0.122 4.226 4.350 -0.003 0.000 0.267 163 T C 1.872 176.598 174.700 0.043 0.000 1.046 163 T CA 1.668 63.797 62.100 0.048 0.000 1.139 163 T CB -0.739 68.146 68.868 0.028 0.000 0.871 163 T HN 0.334 nan 8.240 nan 0.000 0.454 164 V N 1.031 120.981 119.914 0.060 0.000 2.261 164 V HA -0.147 3.972 4.120 -0.003 0.000 0.246 164 V C 2.286 178.422 176.094 0.071 0.000 1.047 164 V CA 2.022 64.354 62.300 0.053 0.000 1.015 164 V CB -0.990 30.866 31.823 0.055 0.000 0.642 164 V HN 0.600 nan 8.190 nan 0.000 0.446 165 Y N 1.266 121.557 120.300 -0.015 0.000 2.165 165 Y HA -0.266 4.282 4.550 -0.003 0.000 0.286 165 Y C 2.472 178.361 175.900 -0.018 0.000 1.155 165 Y CA 2.149 60.240 58.100 -0.016 0.000 1.164 165 Y CB -0.352 38.100 38.460 -0.012 0.000 0.978 165 Y HN 0.389 nan 8.280 nan 0.000 0.513 166 E N 0.039 120.137 120.200 -0.170 0.000 2.085 166 E HA -0.243 4.105 4.350 -0.003 0.000 0.194 166 E C 2.054 178.538 176.600 -0.194 0.000 0.994 166 E CA 1.629 57.887 56.400 -0.237 0.000 0.801 166 E CB -0.171 29.487 29.700 -0.070 0.000 0.743 166 E HN 0.665 nan 8.360 nan 0.000 0.453 167 E N 0.290 120.422 120.200 -0.113 0.000 2.204 167 E HA -0.135 4.213 4.350 -0.003 0.000 0.194 167 E C 2.020 178.548 176.600 -0.119 0.000 0.989 167 E CA 0.494 56.838 56.400 -0.093 0.000 0.824 167 E CB 0.039 29.706 29.700 -0.054 0.000 0.756 167 E HN 0.275 nan 8.360 nan 0.000 0.477 168 I N 0.708 121.195 120.570 -0.137 0.000 2.286 168 I HA -0.219 3.949 4.170 -0.003 0.000 0.245 168 I C 2.073 178.090 176.117 -0.166 0.000 1.104 168 I CA 1.035 62.255 61.300 -0.132 0.000 1.397 168 I CB 0.063 38.015 38.000 -0.079 0.000 1.072 168 I HN 0.016 nan 8.210 nan 0.000 0.417 169 E N 0.351 120.400 120.200 -0.252 0.000 2.150 169 E HA -0.129 4.220 4.350 -0.003 0.000 0.193 169 E C 2.086 178.597 176.600 -0.148 0.000 0.985 169 E CA 0.979 57.248 56.400 -0.219 0.000 0.814 169 E CB 0.076 29.594 29.700 -0.303 0.000 0.752 169 E HN 0.264 nan 8.360 nan 0.000 0.466 170 S N 0.148 115.764 115.700 -0.140 0.000 2.561 170 S HA 0.070 4.538 4.470 -0.003 0.000 0.225 170 S C 1.019 175.563 174.600 -0.092 0.000 0.977 170 S CA 0.407 58.547 58.200 -0.099 0.000 0.926 170 S CB 0.287 63.435 63.200 -0.086 0.000 0.769 170 S HN 0.291 nan 8.310 nan 0.000 0.533 171 A N 2.862 125.615 122.820 -0.111 0.000 3.052 171 A HA 0.152 4.470 4.320 -0.003 0.000 0.266 171 A C 1.060 178.582 177.584 -0.103 0.000 1.855 171 A CA -0.333 51.626 52.037 -0.130 0.000 1.473 171 A CB -0.503 18.400 19.000 -0.161 0.000 1.038 171 A HN 0.400 nan 8.150 nan 0.000 0.619 172 D N 0.063 120.421 120.400 -0.069 0.000 2.355 172 D HA 0.179 4.817 4.640 -0.003 0.000 0.218 172 D C 1.146 177.440 176.300 -0.011 0.000 1.004 172 D CA 0.941 54.919 54.000 -0.037 0.000 0.880 172 D CB -0.086 40.700 40.800 -0.023 0.000 0.911 172 D HN 0.862 nan 8.370 nan 0.000 0.528 173 G N -0.516 108.278 108.800 -0.010 0.000 2.211 173 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.201 173 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.201 173 G C 0.013 175.026 174.900 0.187 0.000 0.997 173 G CA -0.244 44.909 45.100 0.088 0.000 0.652 173 G HN 0.350 nan 8.290 nan 0.000 0.500 174 N N 0.778 119.543 118.700 0.108 0.000 2.445 174 N HA 0.517 5.255 4.740 -0.003 0.000 0.264 174 N C 0.918 176.540 175.510 0.186 0.000 1.227 174 N CA -0.141 52.979 53.050 0.116 0.000 0.963 174 N CB 0.749 39.266 38.487 0.050 0.000 1.188 174 N HN 0.746 nan 8.380 nan 0.000 0.491 175 I N -1.781 118.875 120.570 0.144 0.000 2.662 175 I HA 0.041 4.210 4.170 -0.003 0.000 0.285 175 I C 0.843 177.017 176.117 0.095 0.000 1.161 175 I CA -0.120 61.267 61.300 0.146 0.000 1.415 175 I CB 0.102 38.118 38.000 0.026 0.000 1.385 175 I HN 0.281 nan 8.210 nan 0.000 0.552 176 T N 4.792 119.415 114.554 0.115 0.000 2.643 176 T HA 0.084 4.433 4.350 -0.003 0.000 0.256 176 T C 1.183 175.906 174.700 0.039 0.000 1.061 176 T CA 1.109 63.239 62.100 0.050 0.000 1.163 176 T CB -0.396 68.492 68.868 0.033 0.000 0.865 176 T HN 0.888 nan 8.240 nan 0.000 0.407 177 G N 0.986 109.816 108.800 0.050 0.000 2.516 177 G HA2 0.399 4.357 3.960 -0.003 0.000 0.276 177 G HA3 0.399 4.357 3.960 -0.003 0.000 0.276 177 G C -0.401 174.504 174.900 0.008 0.000 1.390 177 G CA -0.640 44.483 45.100 0.039 0.000 1.050 177 G HN 0.323 nan 8.290 nan 0.000 0.519 178 V N 2.739 122.671 119.914 0.029 0.000 2.521 178 V HA 0.196 4.314 4.120 -0.003 0.000 0.286 178 V C -1.590 174.448 176.094 -0.093 0.000 1.034 178 V CA -0.903 61.407 62.300 0.017 0.000 1.045 178 V CB 0.920 32.810 31.823 0.112 0.000 0.974 178 V HN 0.544 nan 8.190 nan 0.000 0.480 179 P HA 0.180 nan 4.420 nan 0.000 0.280 179 P C 0.719 177.878 177.300 -0.235 0.000 1.244 179 P CA -0.334 62.641 63.100 -0.208 0.000 0.784 179 P CB 1.390 33.000 31.700 -0.150 0.000 0.913 180 S N 2.160 117.652 115.700 -0.347 0.000 2.402 180 S HA 0.018 4.486 4.470 -0.003 0.000 0.229 180 S C 1.603 175.879 174.600 -0.539 0.000 1.021 180 S CA 1.118 59.140 58.200 -0.297 0.000 0.974 180 S CB -1.349 61.748 63.200 -0.173 0.000 0.800 180 S HN 0.768 nan 8.310 nan 0.000 0.484 181 G N 0.043 108.576 108.800 -0.444 0.000 2.176 181 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.232 181 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.232 181 G C -0.214 174.406 174.900 -0.466 0.000 0.986 181 G CA -0.033 44.789 45.100 -0.464 0.000 0.643 181 G HN 0.486 nan 8.290 nan 0.000 0.522 182 F N 2.543 122.451 119.950 -0.070 0.000 2.335 182 F HA 0.493 5.018 4.527 -0.003 0.000 0.365 182 F C 1.849 177.624 175.800 -0.041 0.000 1.122 182 F CA 0.025 58.011 58.000 -0.024 0.000 1.151 182 F CB 0.658 39.665 39.000 0.011 0.000 1.282 182 F HN -0.015 nan 8.300 nan 0.000 0.513 183 T N 0.415 115.037 114.554 0.114 0.000 2.594 183 T HA -0.267 4.081 4.350 -0.003 0.000 0.266 183 T C 1.745 176.451 174.700 0.010 0.000 1.070 183 T CA 1.978 64.098 62.100 0.034 0.000 1.166 183 T CB -0.013 68.880 68.868 0.041 0.000 0.862 183 T HN 0.451 nan 8.240 nan 0.000 0.436 184 E N 0.498 120.726 120.200 0.045 0.000 2.347 184 E HA 0.062 4.410 4.350 -0.003 0.000 0.196 184 E C 2.079 178.676 176.600 -0.005 0.000 1.008 184 E CA 0.268 56.674 56.400 0.011 0.000 0.852 184 E CB -0.280 29.438 29.700 0.030 0.000 0.783 184 E HN 0.399 nan 8.360 nan 0.000 0.505 185 L N 1.079 122.319 121.223 0.028 0.000 2.127 185 L HA -0.020 4.318 4.340 -0.003 0.000 0.203 185 L C 1.332 178.149 176.870 -0.089 0.000 1.080 185 L CA 1.587 56.431 54.840 0.006 0.000 0.768 185 L CB -0.133 41.984 42.059 0.097 0.000 0.924 185 L HN -0.192 nan 8.230 nan 0.000 0.444 186 D N -0.235 120.092 120.400 -0.121 0.000 2.178 186 D HA -0.184 4.454 4.640 -0.003 0.000 0.201 186 D C 2.195 178.314 176.300 -0.302 0.000 0.980 186 D CA 0.896 54.772 54.000 -0.207 0.000 0.842 186 D CB -0.151 40.542 40.800 -0.179 0.000 0.948 186 D HN 0.344 nan 8.370 nan 0.000 0.472 187 R N -0.018 120.318 120.500 -0.274 0.000 2.091 187 R HA -0.066 4.272 4.340 -0.003 0.000 0.238 187 R C 2.279 178.293 176.300 -0.476 0.000 1.136 187 R CA 1.131 56.983 56.100 -0.412 0.000 0.959 187 R CB -0.057 30.119 30.300 -0.206 0.000 0.856 187 R HN 0.169 nan 8.270 nan 0.000 0.437 188 M N -0.885 118.591 119.600 -0.208 0.000 2.156 188 M HA -0.103 4.375 4.480 -0.003 0.000 0.264 188 M C 2.248 178.603 176.300 0.093 0.000 1.067 188 M CA 2.124 57.398 55.300 -0.043 0.000 1.131 188 M CB -0.071 32.562 32.600 0.055 0.000 1.368 188 M HN 0.283 nan 8.290 nan 0.000 0.416 189 T N -3.799 110.767 114.554 0.020 0.000 3.031 189 T HA -0.012 4.336 4.350 -0.003 0.000 0.254 189 T C 0.514 175.309 174.700 0.159 0.000 1.060 189 T CA 0.288 62.475 62.100 0.146 0.000 1.135 189 T CB -0.298 68.529 68.868 -0.067 0.000 0.896 189 T HN 0.467 nan 8.240 nan 0.000 0.472 190 Y N 1.347 121.649 120.300 0.003 0.000 4.490 190 Y HA -0.021 4.527 4.550 -0.003 0.000 0.233 190 Y C 0.963 176.829 175.900 -0.057 0.000 1.101 190 Y CA 0.905 58.992 58.100 -0.020 0.000 2.010 190 Y CB -1.681 36.781 38.460 0.002 0.000 1.622 190 Y HN 0.986 nan 8.280 nan 0.000 0.675 191 G N -1.917 106.842 108.800 -0.069 0.000 2.662 191 G HA2 -0.103 3.856 3.960 -0.003 0.000 0.686 191 G HA3 -0.103 3.856 3.960 -0.003 0.000 0.686 191 G C -0.890 173.939 174.900 -0.119 0.000 1.271 191 G CA -0.788 44.211 45.100 -0.168 0.000 0.816 191 G HN 0.238 nan 8.290 nan 0.000 0.608 192 Y N 1.212 121.520 120.300 0.014 0.000 2.359 192 Y HA 0.494 5.043 4.550 -0.002 0.000 0.330 192 Y C 1.205 177.119 175.900 0.023 0.000 1.143 192 Y CA -0.468 57.639 58.100 0.012 0.000 1.318 192 Y CB 0.979 39.435 38.460 -0.006 0.000 1.234 192 Y HN 0.327 nan 8.280 nan 0.000 0.522 193 K N 3.257 123.779 120.400 0.204 0.000 2.130 193 K HA 0.294 4.612 4.320 -0.003 0.000 0.268 193 K C 0.982 177.635 176.600 0.088 0.000 0.983 193 K CA -0.708 55.651 56.287 0.119 0.000 0.893 193 K CB 1.091 33.653 32.500 0.103 0.000 1.066 193 K HN 0.648 nan 8.250 nan 0.000 0.450 194 R N 1.215 121.748 120.500 0.056 0.000 2.267 194 R HA -0.254 4.085 4.340 -0.003 0.000 0.259 194 R C 1.515 177.822 176.300 0.011 0.000 1.192 194 R CA 1.905 58.020 56.100 0.026 0.000 1.013 194 R CB -0.278 30.030 30.300 0.013 0.000 0.877 194 R HN 0.572 nan 8.270 nan 0.000 0.474 195 R N 0.162 120.679 120.500 0.028 0.000 2.334 195 R HA 0.110 4.449 4.340 -0.003 0.000 0.212 195 R C 0.080 176.403 176.300 0.039 0.000 0.897 195 R CA 0.012 56.123 56.100 0.018 0.000 1.056 195 R CB -0.160 30.154 30.300 0.024 0.000 1.046 195 R HN 0.094 nan 8.270 nan 0.000 0.513 196 N N 0.847 119.583 118.700 0.060 0.000 2.492 196 N HA 0.000 4.739 4.740 -0.003 0.000 0.260 196 N C -1.502 174.076 175.510 0.113 0.000 1.215 196 N CA -0.188 52.910 53.050 0.080 0.000 0.923 196 N CB 0.414 38.950 38.487 0.080 0.000 1.092 196 N HN 0.044 nan 8.380 nan 0.000 0.448 197 F N 3.921 123.831 119.950 -0.067 0.000 2.347 197 F HA 0.385 4.911 4.527 -0.003 0.000 0.366 197 F C -0.578 175.160 175.800 -0.103 0.000 1.107 197 F CA -1.261 56.686 58.000 -0.088 0.000 1.058 197 F CB 0.353 39.318 39.000 -0.059 0.000 1.236 197 F HN 0.108 nan 8.300 nan 0.000 0.456 198 V N 7.873 127.630 119.914 -0.261 0.000 2.513 198 V HA 0.706 4.824 4.120 -0.003 0.000 0.299 198 V C -1.853 173.980 176.094 -0.436 0.000 1.035 198 V CA -0.679 61.386 62.300 -0.392 0.000 0.889 198 V CB 1.683 33.271 31.823 -0.392 0.000 0.988 198 V HN 0.699 nan 8.190 nan 0.000 0.440 199 L N 6.772 127.745 121.223 -0.418 0.000 2.313 199 L HA 0.658 4.997 4.340 -0.003 0.000 0.283 199 L C -0.523 176.240 176.870 -0.179 0.000 1.013 199 L CA -0.086 54.564 54.840 -0.317 0.000 0.816 199 L CB 1.565 43.401 42.059 -0.371 0.000 1.236 199 L HN 0.706 nan 8.230 nan 0.000 0.419 200 I N 5.307 125.835 120.570 -0.069 0.000 2.405 200 I HA 0.566 4.735 4.170 -0.003 0.000 0.280 200 I C -0.210 175.925 176.117 0.030 0.000 1.027 200 I CA -0.323 60.979 61.300 0.003 0.000 1.161 200 I CB 1.327 39.398 38.000 0.118 0.000 1.300 200 I HN 0.698 nan 8.210 nan 0.000 0.463 201 A N 5.375 128.236 122.820 0.069 0.000 2.337 201 A HA 0.991 5.309 4.320 -0.003 0.000 0.329 201 A C -0.528 177.162 177.584 0.177 0.000 1.146 201 A CA -0.401 51.732 52.037 0.160 0.000 0.800 201 A CB 1.514 20.685 19.000 0.284 0.000 1.220 201 A HN 0.795 nan 8.150 nan 0.000 0.472 202 A N 1.950 124.796 122.820 0.044 0.000 2.599 202 A HA 0.687 5.006 4.320 -0.003 0.000 0.294 202 A C -0.494 177.045 177.584 -0.076 0.000 1.055 202 A CA -0.866 51.157 52.037 -0.023 0.000 0.683 202 A CB 0.835 19.795 19.000 -0.067 0.000 1.278 202 A HN 0.746 nan 8.150 nan 0.000 0.412 203 R N 0.264 120.717 120.500 -0.078 0.000 2.827 203 R HA 0.316 4.655 4.340 -0.003 0.000 0.269 203 R C -2.450 173.747 176.300 -0.171 0.000 1.048 203 R CA -1.312 54.733 56.100 -0.091 0.000 1.173 203 R CB -0.763 29.532 30.300 -0.009 0.000 1.070 203 R HN 0.464 nan 8.270 nan 0.000 0.498 204 P HA 0.032 nan 4.420 nan 0.000 0.267 204 P C -0.166 176.884 177.300 -0.418 0.000 1.200 204 P CA 0.396 63.354 63.100 -0.235 0.000 0.772 204 P CB 0.529 32.128 31.700 -0.169 0.000 0.855 205 S N -0.479 115.009 115.700 -0.354 0.000 3.171 205 S HA -0.132 4.336 4.470 -0.003 0.000 0.279 205 S C 0.938 175.261 174.600 -0.462 0.000 1.294 205 S CA 0.931 58.870 58.200 -0.435 0.000 1.077 205 S CB -1.450 61.301 63.200 -0.748 0.000 1.298 205 S HN 0.509 nan 8.310 nan 0.000 0.666 206 M N -0.278 119.092 119.600 -0.383 0.000 2.541 206 M HA 0.250 4.729 4.480 -0.003 0.000 0.252 206 M C 1.841 177.934 176.300 -0.346 0.000 1.125 206 M CA 1.545 56.638 55.300 -0.346 0.000 1.091 206 M CB -0.756 31.691 32.600 -0.256 0.000 1.420 206 M HN 0.845 nan 8.290 nan 0.000 0.486 207 G N 0.863 109.496 108.800 -0.279 0.000 2.154 207 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.186 207 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.186 207 G C 0.990 175.901 174.900 0.019 0.000 1.000 207 G CA 0.594 45.553 45.100 -0.234 0.000 0.664 207 G HN 0.408 nan 8.290 nan 0.000 0.513 208 K N 0.072 120.454 120.400 -0.029 0.000 2.034 208 K HA -0.154 4.164 4.320 -0.003 0.000 0.214 208 K C 2.529 179.219 176.600 0.150 0.000 1.051 208 K CA 2.534 58.845 56.287 0.041 0.000 0.931 208 K CB -0.327 32.163 32.500 -0.016 0.000 0.715 208 K HN 0.353 nan 8.250 nan 0.000 0.446 209 T N 0.503 115.132 114.554 0.125 0.000 2.701 209 T HA -0.101 4.248 4.350 -0.003 0.000 0.263 209 T C 1.886 176.709 174.700 0.204 0.000 1.040 209 T CA 1.297 63.485 62.100 0.148 0.000 1.147 209 T CB -0.448 68.492 68.868 0.120 0.000 0.865 209 T HN 0.436 nan 8.240 nan 0.000 0.426 210 A N 1.195 124.181 122.820 0.276 0.000 1.917 210 A HA -0.135 4.183 4.320 -0.003 0.000 0.219 210 A C 2.048 179.933 177.584 0.501 0.000 1.182 210 A CA 1.816 54.113 52.037 0.434 0.000 0.633 210 A CB -1.071 18.282 19.000 0.588 0.000 0.819 210 A HN 0.505 nan 8.150 nan 0.000 0.448 211 F N 0.703 120.743 119.950 0.149 0.000 2.146 211 F HA 0.020 4.545 4.527 -0.003 0.000 0.298 211 F C 2.510 178.279 175.800 -0.051 0.000 1.096 211 F CA 1.183 58.989 58.000 -0.323 0.000 1.275 211 F CB -0.458 38.236 39.000 -0.510 0.000 1.008 211 F HN 0.249 nan 8.300 nan 0.000 0.480 212 A N 0.733 123.588 122.820 0.058 0.000 1.877 212 A HA -0.134 4.184 4.320 -0.003 0.000 0.216 212 A C 2.267 179.837 177.584 -0.024 0.000 1.186 212 A CA 1.854 53.883 52.037 -0.014 0.000 0.620 212 A CB -1.245 17.811 19.000 0.093 0.000 0.822 212 A HN 0.487 nan 8.150 nan 0.000 0.443 213 L N -0.841 120.415 121.223 0.056 0.000 2.131 213 L HA -0.188 4.151 4.340 -0.003 0.000 0.210 213 L C 2.559 179.452 176.870 0.037 0.000 1.092 213 L CA 1.667 56.543 54.840 0.060 0.000 0.759 213 L CB -0.375 41.745 42.059 0.103 0.000 0.903 213 L HN 0.359 nan 8.230 nan 0.000 0.435 214 K N 0.463 120.900 120.400 0.062 0.000 1.991 214 K HA -0.212 4.106 4.320 -0.003 0.000 0.212 214 K C 2.088 178.611 176.600 -0.129 0.000 1.049 214 K CA 1.688 58.011 56.287 0.061 0.000 0.932 214 K CB -0.335 32.319 32.500 0.256 0.000 0.717 214 K HN 0.230 nan 8.250 nan 0.000 0.441 215 Q N -0.324 119.321 119.800 -0.258 0.000 2.062 215 Q HA -0.242 4.096 4.340 -0.003 0.000 0.209 215 Q C 2.121 178.028 176.000 -0.155 0.000 0.996 215 Q CA 1.995 57.617 55.803 -0.301 0.000 0.859 215 Q CB -0.460 28.106 28.738 -0.287 0.000 0.920 215 Q HN 0.490 nan 8.270 nan 0.000 0.415 216 A N 1.377 124.146 122.820 -0.086 0.000 1.917 216 A HA -0.238 4.080 4.320 -0.003 0.000 0.219 216 A C 2.093 179.653 177.584 -0.041 0.000 1.182 216 A CA 1.683 53.698 52.037 -0.037 0.000 0.633 216 A CB -0.452 18.546 19.000 -0.003 0.000 0.819 216 A HN 0.127 nan 8.150 nan 0.000 0.448 217 K N -0.648 119.724 120.400 -0.047 0.000 2.116 217 K HA -0.099 4.219 4.320 -0.003 0.000 0.203 217 K C 1.585 178.145 176.600 -0.066 0.000 1.052 217 K CA 1.129 57.393 56.287 -0.040 0.000 0.952 217 K CB -0.287 32.202 32.500 -0.019 0.000 0.729 217 K HN 0.414 nan 8.250 nan 0.000 0.446 218 N N 1.007 119.637 118.700 -0.117 0.000 2.120 218 N HA -0.121 4.617 4.740 -0.003 0.000 0.188 218 N C 1.823 177.262 175.510 -0.117 0.000 1.024 218 N CA 1.361 54.318 53.050 -0.155 0.000 0.852 218 N CB -0.171 38.140 38.487 -0.294 0.000 1.003 218 N HN 0.242 nan 8.380 nan 0.000 0.424 219 M N -0.428 119.115 119.600 -0.095 0.000 2.200 219 M HA -0.047 4.431 4.480 -0.003 0.000 0.265 219 M C 2.245 178.526 176.300 -0.033 0.000 1.066 219 M CA 0.871 56.140 55.300 -0.051 0.000 1.127 219 M CB -0.245 32.345 32.600 -0.017 0.000 1.379 219 M HN 0.043 nan 8.290 nan 0.000 0.420 220 S N 0.537 116.218 115.700 -0.031 0.000 2.383 220 S HA -0.186 4.282 4.470 -0.003 0.000 0.229 220 S C 1.340 175.925 174.600 -0.024 0.000 1.030 220 S CA 1.728 59.916 58.200 -0.020 0.000 1.002 220 S CB -0.349 62.841 63.200 -0.017 0.000 0.829 220 S HN 0.386 nan 8.310 nan 0.000 0.467 221 D N 1.083 121.461 120.400 -0.036 0.000 2.269 221 D HA 0.013 4.652 4.640 -0.003 0.000 0.208 221 D C 1.563 177.843 176.300 -0.033 0.000 0.963 221 D CA 0.485 54.464 54.000 -0.035 0.000 0.864 221 D CB -0.552 40.220 40.800 -0.046 0.000 0.936 221 D HN 0.499 nan 8.370 nan 0.000 0.505 222 N N 0.540 119.219 118.700 -0.035 0.000 2.461 222 N HA -0.102 4.637 4.740 -0.003 0.000 0.188 222 N C -0.370 175.129 175.510 -0.017 0.000 1.134 222 N CA 0.205 53.239 53.050 -0.028 0.000 0.878 222 N CB 0.304 38.773 38.487 -0.031 0.000 0.972 222 N HN -0.012 nan 8.380 nan 0.000 0.456 223 D N 0.219 120.610 120.400 -0.015 0.000 3.041 223 D HA -0.146 4.492 4.640 -0.003 0.000 0.220 223 D C -1.032 175.266 176.300 -0.004 0.000 1.157 223 D CA 0.746 54.740 54.000 -0.009 0.000 0.876 223 D CB -0.543 40.253 40.800 -0.008 0.000 1.107 223 D HN 0.303 nan 8.370 nan 0.000 0.422 224 D N -0.566 119.832 120.400 -0.004 0.000 2.354 224 D HA 0.304 4.942 4.640 -0.003 0.000 0.247 224 D C 0.376 176.680 176.300 0.007 0.000 1.138 224 D CA -0.242 53.761 54.000 0.003 0.000 0.958 224 D CB 1.360 42.165 40.800 0.008 0.000 1.144 224 D HN -0.065 nan 8.370 nan 0.000 0.458 225 V N 1.548 121.470 119.914 0.013 0.000 2.370 225 V HA 0.210 4.329 4.120 -0.003 0.000 0.279 225 V C 0.181 176.293 176.094 0.029 0.000 1.029 225 V CA -0.689 61.623 62.300 0.020 0.000 0.870 225 V CB 1.598 33.435 31.823 0.024 0.000 0.984 225 V HN 0.211 nan 8.190 nan 0.000 0.451 226 V N 4.695 124.629 119.914 0.033 0.000 2.370 226 V HA 0.435 4.553 4.120 -0.003 0.000 0.283 226 V C -0.151 175.988 176.094 0.075 0.000 1.023 226 V CA -0.733 61.594 62.300 0.045 0.000 0.857 226 V CB 1.577 33.418 31.823 0.029 0.000 0.985 226 V HN 0.821 nan 8.190 nan 0.000 0.443 227 N N 4.052 122.818 118.700 0.109 0.000 2.485 227 N HA 0.437 5.175 4.740 -0.003 0.000 0.243 227 N C -0.819 174.790 175.510 0.166 0.000 0.987 227 N CA -0.360 52.791 53.050 0.169 0.000 0.940 227 N CB 1.517 40.132 38.487 0.213 0.000 1.122 227 N HN 0.626 nan 8.380 nan 0.000 0.509 228 L N 3.795 125.086 121.223 0.112 0.000 2.257 228 L HA 0.358 4.697 4.340 -0.003 0.000 0.290 228 L C -0.804 176.107 176.870 0.068 0.000 1.044 228 L CA -0.496 54.412 54.840 0.114 0.000 0.810 228 L CB 0.110 42.216 42.059 0.078 0.000 1.193 228 L HN 0.498 nan 8.230 nan 0.000 0.425 229 H N 2.857 122.028 119.070 0.168 0.000 2.741 229 H HA 0.428 4.982 4.556 -0.002 0.000 0.282 229 H C -0.123 175.279 175.328 0.124 0.000 1.122 229 H CA -0.006 56.147 56.048 0.176 0.000 1.293 229 H CB 0.698 30.528 29.762 0.113 0.000 1.415 229 H HN 0.624 nan 8.280 nan 0.000 0.472 230 S N 3.999 119.802 115.700 0.172 0.000 2.474 230 S HA 0.220 4.689 4.470 -0.003 0.000 0.320 230 S C 0.432 175.087 174.600 0.090 0.000 1.067 230 S CA -0.733 57.540 58.200 0.122 0.000 1.127 230 S CB 0.320 63.576 63.200 0.094 0.000 0.971 230 S HN 0.553 nan 8.310 nan 0.000 0.472 231 L N 2.720 123.982 121.223 0.065 0.000 2.416 231 L HA 0.345 4.683 4.340 -0.003 0.000 0.216 231 L C 2.483 179.358 176.870 0.008 0.000 1.098 231 L CA 0.535 55.382 54.840 0.011 0.000 0.840 231 L CB -0.109 41.920 42.059 -0.050 0.000 0.981 231 L HN 0.666 nan 8.230 nan 0.000 0.462 232 E N 0.010 120.240 120.200 0.051 0.000 2.102 232 E HA 0.073 4.422 4.350 -0.003 0.000 0.190 232 E C 0.573 177.214 176.600 0.069 0.000 0.971 232 E CA 0.796 57.246 56.400 0.083 0.000 0.821 232 E CB 0.312 30.112 29.700 0.167 0.000 0.777 232 E HN 0.190 nan 8.360 nan 0.000 0.460 233 M N -0.360 119.281 119.600 0.068 0.000 2.662 233 M HA 0.458 4.936 4.480 -0.003 0.000 0.310 233 M C 0.245 176.570 176.300 0.043 0.000 1.204 233 M CA -0.867 54.467 55.300 0.056 0.000 0.891 233 M CB 2.145 34.783 32.600 0.063 0.000 1.732 233 M HN 0.058 nan 8.290 nan 0.000 0.467 234 G N 0.629 109.447 108.800 0.032 0.000 2.572 234 G HA2 0.241 4.199 3.960 -0.003 0.000 0.261 234 G HA3 0.241 4.199 3.960 -0.003 0.000 0.261 234 G C 0.332 175.242 174.900 0.016 0.000 1.197 234 G CA -0.538 44.575 45.100 0.021 0.000 0.870 234 G HN 0.863 nan 8.290 nan 0.000 0.548 235 K N 0.344 120.745 120.400 0.001 0.000 2.063 235 K HA -0.131 4.187 4.320 -0.003 0.000 0.208 235 K C 2.333 178.931 176.600 -0.003 0.000 1.048 235 K CA 1.320 57.601 56.287 -0.011 0.000 0.928 235 K CB -0.070 32.407 32.500 -0.038 0.000 0.713 235 K HN 0.379 nan 8.250 nan 0.000 0.442 236 K N 1.246 121.645 120.400 -0.002 0.000 2.059 236 K HA -0.247 4.071 4.320 -0.003 0.000 0.212 236 K C 2.252 178.857 176.600 0.009 0.000 1.050 236 K CA 1.820 58.108 56.287 0.001 0.000 0.927 236 K CB -0.154 32.347 32.500 0.002 0.000 0.714 236 K HN 0.284 nan 8.250 nan 0.000 0.447 237 E N 0.513 120.722 120.200 0.016 0.000 2.106 237 E HA -0.138 4.210 4.350 -0.003 0.000 0.192 237 E C 1.856 178.476 176.600 0.033 0.000 0.984 237 E CA 0.794 57.209 56.400 0.025 0.000 0.806 237 E CB 0.141 29.860 29.700 0.031 0.000 0.750 237 E HN 0.280 nan 8.360 nan 0.000 0.458 238 N N 0.376 119.096 118.700 0.033 0.000 2.120 238 N HA -0.147 4.591 4.740 -0.003 0.000 0.188 238 N C 2.000 177.528 175.510 0.031 0.000 1.024 238 N CA 1.051 54.124 53.050 0.039 0.000 0.852 238 N CB -0.108 38.400 38.487 0.035 0.000 1.003 238 N HN 0.223 nan 8.380 nan 0.000 0.424 239 I N 1.621 122.201 120.570 0.017 0.000 2.226 239 I HA -0.229 3.939 4.170 -0.003 0.000 0.245 239 I C 2.250 178.375 176.117 0.013 0.000 1.100 239 I CA 1.122 62.428 61.300 0.010 0.000 1.374 239 I CB -0.078 37.921 38.000 -0.001 0.000 1.057 239 I HN 0.057 nan 8.210 nan 0.000 0.413 240 K N 0.482 120.891 120.400 0.015 0.000 2.057 240 K HA -0.154 4.165 4.320 -0.003 0.000 0.207 240 K C 2.273 178.889 176.600 0.027 0.000 1.049 240 K CA 1.298 57.593 56.287 0.014 0.000 0.931 240 K CB -0.139 32.367 32.500 0.011 0.000 0.714 240 K HN 0.254 nan 8.250 nan 0.000 0.440 241 R N 0.733 121.259 120.500 0.042 0.000 2.081 241 R HA -0.100 4.238 4.340 -0.003 0.000 0.235 241 R C 2.379 178.718 176.300 0.064 0.000 1.131 241 R CA 1.229 57.367 56.100 0.065 0.000 0.960 241 R CB -0.447 29.903 30.300 0.083 0.000 0.856 241 R HN 0.154 nan 8.270 nan 0.000 0.436 242 L N 0.402 121.654 121.223 0.049 0.000 2.012 242 L HA -0.231 4.108 4.340 -0.003 0.000 0.210 242 L C 2.401 179.285 176.870 0.024 0.000 1.073 242 L CA 1.383 56.246 54.840 0.039 0.000 0.748 242 L CB -0.441 41.633 42.059 0.026 0.000 0.891 242 L HN 0.191 nan 8.230 nan 0.000 0.431 243 I N -1.010 119.567 120.570 0.012 0.000 2.099 243 I HA -0.303 3.865 4.170 -0.003 0.000 0.239 243 I C 2.496 178.608 176.117 -0.009 0.000 1.066 243 I CA 1.285 62.582 61.300 -0.005 0.000 1.324 243 I CB -0.385 37.608 38.000 -0.013 0.000 1.037 243 I HN -0.027 nan 8.210 nan 0.000 0.401 244 V N 0.721 120.642 119.914 0.012 0.000 2.278 244 V HA -0.367 3.751 4.120 -0.003 0.000 0.251 244 V C 2.495 178.608 176.094 0.032 0.000 1.062 244 V CA 2.731 65.051 62.300 0.035 0.000 1.038 244 V CB -1.082 30.786 31.823 0.075 0.000 0.646 244 V HN 0.539 nan 8.190 nan 0.000 0.447 245 T N -0.021 114.564 114.554 0.053 0.000 2.737 245 T HA -0.084 4.264 4.350 -0.003 0.000 0.265 245 T C 2.039 176.731 174.700 -0.013 0.000 1.038 245 T CA 1.448 63.582 62.100 0.056 0.000 1.144 245 T CB -0.438 68.498 68.868 0.113 0.000 0.866 245 T HN 0.578 nan 8.240 nan 0.000 0.434 246 A N 1.510 124.321 122.820 -0.015 0.000 1.858 246 A HA 0.181 4.499 4.320 -0.003 0.000 0.216 246 A C 2.486 180.026 177.584 -0.075 0.000 1.190 246 A CA 1.616 53.634 52.037 -0.033 0.000 0.617 246 A CB -1.175 17.813 19.000 -0.020 0.000 0.827 246 A HN 0.518 nan 8.150 nan 0.000 0.443 247 G N -1.780 106.965 108.800 -0.092 0.000 3.088 247 G HA2 0.302 4.260 3.960 -0.003 0.000 0.212 247 G HA3 0.302 4.260 3.960 -0.003 0.000 0.212 247 G C 0.516 175.291 174.900 -0.209 0.000 1.173 247 G CA 0.795 45.824 45.100 -0.119 0.000 0.779 247 G HN 0.556 nan 8.290 nan 0.000 0.540 248 S N -0.439 115.060 115.700 -0.335 0.000 3.550 248 S HA -0.165 4.303 4.470 -0.003 0.000 0.372 248 S C 0.484 174.749 174.600 -0.560 0.000 0.966 248 S CA 0.451 58.199 58.200 -0.753 0.000 1.229 248 S CB -1.415 61.357 63.200 -0.714 0.000 0.917 248 S HN 0.474 nan 8.310 nan 0.000 0.496 249 I N 1.189 121.617 120.570 -0.237 0.000 2.577 249 I HA 0.345 4.514 4.170 -0.003 0.000 0.305 249 I C 0.769 177.024 176.117 0.230 0.000 0.986 249 I CA -0.768 60.519 61.300 -0.022 0.000 1.189 249 I CB 1.000 38.961 38.000 -0.066 0.000 1.355 249 I HN 0.260 nan 8.210 nan 0.000 0.476 250 N N 2.658 121.485 118.700 0.211 0.000 2.499 250 N HA 0.197 4.935 4.740 -0.003 0.000 0.281 250 N C 0.591 176.141 175.510 0.066 0.000 1.098 250 N CA -0.024 53.121 53.050 0.158 0.000 0.979 250 N CB 1.918 40.454 38.487 0.082 0.000 1.121 250 N HN 0.814 nan 8.380 nan 0.000 0.466 251 A N 3.477 126.322 122.820 0.042 0.000 1.969 251 A HA -0.139 4.180 4.320 -0.003 0.000 0.218 251 A C 1.905 179.499 177.584 0.016 0.000 1.169 251 A CA 1.124 53.176 52.037 0.025 0.000 0.635 251 A CB -0.145 18.867 19.000 0.020 0.000 0.810 251 A HN 0.731 nan 8.150 nan 0.000 0.445 252 Q N 0.109 119.924 119.800 0.024 0.000 2.137 252 Q HA -0.055 4.283 4.340 -0.003 0.000 0.198 252 Q C 1.927 177.973 176.000 0.077 0.000 0.960 252 Q CA 1.361 57.194 55.803 0.049 0.000 0.847 252 Q CB -0.328 28.449 28.738 0.065 0.000 0.915 252 Q HN 0.709 nan 8.270 nan 0.000 0.448 253 K N 0.381 120.833 120.400 0.088 0.000 2.057 253 K HA -0.081 4.237 4.320 -0.003 0.000 0.207 253 K C 2.149 178.740 176.600 -0.015 0.000 1.049 253 K CA 0.928 57.278 56.287 0.105 0.000 0.931 253 K CB -0.170 32.379 32.500 0.081 0.000 0.714 253 K HN 0.141 nan 8.250 nan 0.000 0.440 254 I N 1.510 122.056 120.570 -0.041 0.000 2.439 254 I HA -0.260 3.909 4.170 -0.003 0.000 0.251 254 I C 2.510 178.583 176.117 -0.073 0.000 1.139 254 I CA 0.988 62.236 61.300 -0.086 0.000 1.438 254 I CB 0.033 37.989 38.000 -0.073 0.000 1.085 254 I HN 0.108 nan 8.210 nan 0.000 0.427 255 K N 1.150 121.523 120.400 -0.045 0.000 2.020 255 K HA -0.157 4.162 4.320 -0.003 0.000 0.212 255 K C 0.841 177.402 176.600 -0.065 0.000 1.050 255 K CA 1.743 58.007 56.287 -0.038 0.000 0.929 255 K CB -0.038 32.453 32.500 -0.016 0.000 0.714 255 K HN 0.387 nan 8.250 nan 0.000 0.443 256 A N -1.605 121.147 122.820 -0.113 0.000 3.005 256 A HA 0.620 4.938 4.320 -0.003 0.000 0.282 256 A C -0.045 177.368 177.584 -0.285 0.000 1.218 256 A CA -0.091 51.850 52.037 -0.160 0.000 0.703 256 A CB 0.098 19.003 19.000 -0.157 0.000 1.387 256 A HN 0.664 nan 8.150 nan 0.000 0.592 257 A N -1.374 121.200 122.820 -0.409 0.000 2.739 257 A HA -0.244 4.074 4.320 -0.003 0.000 0.295 257 A C 1.536 178.881 177.584 -0.399 0.000 1.477 257 A CA 1.927 53.528 52.037 -0.727 0.000 0.931 257 A CB -1.331 16.468 19.000 -2.002 0.000 0.959 257 A HN 0.784 nan 8.150 nan 0.000 0.555 258 R N -0.220 120.171 120.500 -0.183 0.000 2.092 258 R HA -0.041 4.297 4.340 -0.003 0.000 0.231 258 R C 2.002 178.366 176.300 0.106 0.000 1.119 258 R CA 1.839 57.875 56.100 -0.107 0.000 0.970 258 R CB -0.586 29.603 30.300 -0.187 0.000 0.864 258 R HN 0.710 nan 8.270 nan 0.000 0.440 259 R N 0.914 121.510 120.500 0.160 0.000 2.170 259 R HA -0.132 4.206 4.340 -0.003 0.000 0.242 259 R C 1.098 177.530 176.300 0.220 0.000 1.145 259 R CA 2.217 58.470 56.100 0.255 0.000 0.984 259 R CB -0.052 30.319 30.300 0.118 0.000 0.869 259 R HN 0.463 nan 8.270 nan 0.000 0.455 260 D N -2.100 118.395 120.400 0.158 0.000 2.753 260 D HA -0.072 4.566 4.640 -0.003 0.000 0.291 260 D C 1.650 178.180 176.300 0.384 0.000 1.075 260 D CA 0.303 54.456 54.000 0.255 0.000 0.946 260 D CB -0.999 39.960 40.800 0.264 0.000 1.376 260 D HN 0.318 nan 8.370 nan 0.000 0.482 261 F N 1.675 121.660 119.950 0.058 0.000 2.546 261 F HA 0.214 4.739 4.527 -0.003 0.000 0.298 261 F C 1.359 177.169 175.800 0.017 0.000 1.120 261 F CA 0.067 58.084 58.000 0.028 0.000 1.456 261 F CB 0.172 39.176 39.000 0.006 0.000 1.088 261 F HN -0.026 nan 8.300 nan 0.000 0.572 262 A N 0.180 123.123 122.820 0.205 0.000 2.309 262 A HA 0.479 4.797 4.320 -0.003 0.000 0.298 262 A C 0.328 178.006 177.584 0.157 0.000 1.165 262 A CA -0.452 51.629 52.037 0.073 0.000 0.821 262 A CB 0.666 19.566 19.000 -0.166 0.000 1.102 262 A HN 0.110 nan 8.150 nan 0.000 0.500 263 S N 0.429 116.187 115.700 0.097 0.000 2.218 263 S HA 0.189 4.657 4.470 -0.003 0.000 0.225 263 S C 0.211 174.933 174.600 0.203 0.000 1.243 263 S CA -0.172 58.108 58.200 0.133 0.000 1.057 263 S CB -0.227 63.019 63.200 0.077 0.000 0.985 263 S HN 0.725 nan 8.310 nan 0.000 0.434 264 E N 2.020 122.315 120.200 0.158 0.000 2.515 264 E HA 0.169 4.517 4.350 -0.003 0.000 0.315 264 E C -0.503 176.170 176.600 0.122 0.000 1.523 264 E CA 0.043 56.561 56.400 0.196 0.000 1.704 264 E CB -0.510 29.265 29.700 0.125 0.000 1.395 264 E HN 0.307 nan 8.360 nan 0.000 0.490 265 D N -0.725 119.696 120.400 0.034 0.000 2.349 265 D HA -0.022 4.616 4.640 -0.003 0.000 0.214 265 D C 0.674 176.879 176.300 -0.159 0.000 1.063 265 D CA 0.136 54.068 54.000 -0.113 0.000 0.847 265 D CB 0.161 40.825 40.800 -0.227 0.000 0.933 265 D HN 0.459 nan 8.370 nan 0.000 0.513 266 W N 1.710 123.014 121.300 0.007 0.000 2.584 266 W HA 0.102 4.761 4.660 -0.003 0.000 0.264 266 W C 2.417 178.935 176.519 -0.002 0.000 1.264 266 W CA 0.590 57.937 57.345 0.003 0.000 1.306 266 W CB -0.359 29.104 29.460 0.005 0.000 1.110 266 W HN -0.013 nan 8.180 nan 0.000 0.606 267 G N 0.679 109.591 108.800 0.186 0.000 2.394 267 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.215 267 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.215 267 G C 1.480 176.408 174.900 0.047 0.000 1.165 267 G CA 0.788 45.948 45.100 0.101 0.000 0.784 267 G HN 0.170 nan 8.290 nan 0.000 0.535 268 K N -0.206 120.202 120.400 0.013 0.000 2.009 268 K HA -0.045 4.274 4.320 -0.003 0.000 0.210 268 K C 2.423 179.003 176.600 -0.032 0.000 1.049 268 K CA 1.326 57.595 56.287 -0.030 0.000 0.929 268 K CB -0.406 32.052 32.500 -0.069 0.000 0.714 268 K HN 0.304 nan 8.250 nan 0.000 0.440 269 L N 0.503 121.701 121.223 -0.043 0.000 2.042 269 L HA -0.224 4.114 4.340 -0.003 0.000 0.210 269 L C 2.435 179.313 176.870 0.014 0.000 1.076 269 L CA 1.685 56.500 54.840 -0.041 0.000 0.749 269 L CB -0.323 41.681 42.059 -0.092 0.000 0.893 269 L HN 0.099 nan 8.230 nan 0.000 0.432 270 S N -0.903 114.829 115.700 0.053 0.000 2.414 270 S HA -0.155 4.314 4.470 -0.003 0.000 0.227 270 S C 2.021 176.637 174.600 0.027 0.000 1.022 270 S CA 1.069 59.302 58.200 0.055 0.000 0.958 270 S CB -0.287 62.960 63.200 0.079 0.000 0.797 270 S HN 0.530 nan 8.310 nan 0.000 0.493 271 M N 1.606 121.217 119.600 0.018 0.000 2.086 271 M HA -0.055 4.424 4.480 -0.003 0.000 0.261 271 M C 2.156 178.452 176.300 -0.006 0.000 1.067 271 M CA 2.033 57.335 55.300 0.003 0.000 1.116 271 M CB -1.258 31.340 32.600 -0.005 0.000 1.348 271 M HN 0.418 nan 8.290 nan 0.000 0.407 272 A N 0.602 123.414 122.820 -0.014 0.000 1.902 272 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 272 A C 2.079 179.657 177.584 -0.009 0.000 1.181 272 A CA 1.686 53.711 52.037 -0.019 0.000 0.623 272 A CB -0.989 17.992 19.000 -0.033 0.000 0.818 272 A HN 0.616 nan 8.150 nan 0.000 0.443 273 I N -0.311 120.258 120.570 -0.001 0.000 2.493 273 I HA -0.164 4.005 4.170 -0.003 0.000 0.254 273 I C 2.554 178.673 176.117 0.003 0.000 1.160 273 I CA 0.836 62.139 61.300 0.004 0.000 1.445 273 I CB -0.393 37.615 38.000 0.014 0.000 1.086 273 I HN 0.414 nan 8.210 nan 0.000 0.433 274 G N 0.182 108.985 108.800 0.004 0.000 2.402 274 G HA2 -0.186 3.773 3.960 -0.003 0.000 0.216 274 G HA3 -0.186 3.773 3.960 -0.003 0.000 0.216 274 G C 1.550 176.449 174.900 -0.002 0.000 1.162 274 G CA 0.341 45.442 45.100 0.003 0.000 0.777 274 G HN 0.349 nan 8.290 nan 0.000 0.539 275 E N 0.029 120.226 120.200 -0.005 0.000 2.072 275 E HA -0.076 4.273 4.350 -0.003 0.000 0.191 275 E C 2.573 179.168 176.600 -0.008 0.000 0.985 275 E CA 0.553 56.948 56.400 -0.008 0.000 0.801 275 E CB -0.054 29.640 29.700 -0.011 0.000 0.750 275 E HN 0.336 nan 8.360 nan 0.000 0.452 276 I N 0.617 121.183 120.570 -0.007 0.000 2.315 276 I HA -0.175 3.993 4.170 -0.003 0.000 0.248 276 I C 2.534 178.645 176.117 -0.009 0.000 1.117 276 I CA 0.899 62.195 61.300 -0.007 0.000 1.404 276 I CB -1.291 36.706 38.000 -0.006 0.000 1.071 276 I HN 0.007 nan 8.210 nan 0.000 0.419 277 S N 1.337 117.033 115.700 -0.007 0.000 2.383 277 S HA -0.115 4.353 4.470 -0.003 0.000 0.227 277 S C 1.194 175.789 174.600 -0.008 0.000 1.026 277 S CA 1.262 59.457 58.200 -0.008 0.000 0.981 277 S CB -0.269 62.929 63.200 -0.004 0.000 0.818 277 S HN 0.454 nan 8.310 nan 0.000 0.472 278 N N 1.244 119.940 118.700 -0.007 0.000 2.451 278 N HA 0.225 4.964 4.740 -0.003 0.000 0.264 278 N C -0.684 174.821 175.510 -0.008 0.000 1.167 278 N CA -0.106 52.940 53.050 -0.007 0.000 0.898 278 N CB 1.012 39.495 38.487 -0.006 0.000 1.176 278 N HN 0.381 nan 8.380 nan 0.000 0.507 279 S N -0.949 114.745 115.700 -0.009 0.000 2.689 279 S HA 0.428 4.897 4.470 -0.003 0.000 0.306 279 S C -0.063 174.533 174.600 -0.008 0.000 1.104 279 S CA -0.942 57.252 58.200 -0.009 0.000 0.973 279 S CB 1.406 64.600 63.200 -0.010 0.000 1.121 279 S HN 0.095 nan 8.310 nan 0.000 0.523 280 N N 1.376 120.073 118.700 -0.005 0.000 2.671 280 N HA 0.280 5.018 4.740 -0.003 0.000 0.303 280 N C -0.901 174.612 175.510 0.005 0.000 1.351 280 N CA -0.112 52.938 53.050 0.000 0.000 0.991 280 N CB 0.100 38.589 38.487 0.003 0.000 1.307 280 N HN 0.553 nan 8.380 nan 0.000 0.512 281 I N 1.422 121.991 120.570 -0.002 0.000 2.330 281 I HA 0.238 4.406 4.170 -0.003 0.000 0.289 281 I C -0.124 175.984 176.117 -0.015 0.000 1.001 281 I CA -0.438 60.862 61.300 0.001 0.000 1.193 281 I CB 0.844 38.842 38.000 -0.003 0.000 1.345 281 I HN -0.050 nan 8.210 nan 0.000 0.461 282 N N 6.583 125.282 118.700 -0.001 0.000 2.430 282 N HA 0.678 5.416 4.740 -0.003 0.000 0.298 282 N C -0.804 174.661 175.510 -0.075 0.000 1.130 282 N CA -0.527 52.486 53.050 -0.061 0.000 0.894 282 N CB 2.433 40.926 38.487 0.010 0.000 1.209 282 N HN 0.422 nan 8.380 nan 0.000 0.503 283 I N 1.404 121.835 120.570 -0.231 0.000 2.499 283 I HA 0.359 4.527 4.170 -0.003 0.000 0.288 283 I C -1.256 174.636 176.117 -0.376 0.000 1.048 283 I CA -0.567 60.630 61.300 -0.171 0.000 1.062 283 I CB 1.392 39.334 38.000 -0.096 0.000 1.238 283 I HN 0.355 nan 8.210 nan 0.000 0.426 284 F N 4.304 124.145 119.950 -0.181 0.000 2.366 284 F HA 0.232 4.758 4.527 -0.002 0.000 0.366 284 F C 0.625 176.416 175.800 -0.015 0.000 1.096 284 F CA -0.698 57.240 58.000 -0.104 0.000 1.060 284 F CB 1.016 39.901 39.000 -0.192 0.000 1.282 284 F HN 0.509 nan 8.300 nan 0.000 0.450 285 D N 1.262 121.730 120.400 0.112 0.000 2.368 285 D HA -0.017 4.621 4.640 -0.003 0.000 0.218 285 D C 0.407 176.744 176.300 0.060 0.000 1.112 285 D CA -0.239 53.805 54.000 0.074 0.000 0.834 285 D CB 0.052 40.869 40.800 0.029 0.000 0.953 285 D HN 0.274 nan 8.370 nan 0.000 0.505 286 K N 0.462 120.908 120.400 0.077 0.000 2.484 286 K HA 0.202 4.520 4.320 -0.003 0.000 0.280 286 K C 1.166 177.737 176.600 -0.049 0.000 1.013 286 K CA 0.226 56.511 56.287 -0.002 0.000 1.029 286 K CB 0.937 33.399 32.500 -0.063 0.000 0.902 286 K HN 0.061 nan 8.250 nan 0.000 0.481 287 A N 4.035 126.826 122.820 -0.048 0.000 1.908 287 A HA -0.049 4.269 4.320 -0.003 0.000 0.218 287 A C 1.061 178.592 177.584 -0.088 0.000 1.181 287 A CA 1.687 53.694 52.037 -0.051 0.000 0.627 287 A CB -0.361 18.618 19.000 -0.035 0.000 0.818 287 A HN 0.758 nan 8.150 nan 0.000 0.445 288 G N 0.016 108.740 108.800 -0.126 0.000 2.468 288 G HA2 0.536 4.494 3.960 -0.003 0.000 0.320 288 G HA3 0.536 4.494 3.960 -0.003 0.000 0.320 288 G C -0.718 174.020 174.900 -0.271 0.000 1.137 288 G CA -0.365 44.645 45.100 -0.150 0.000 0.984 288 G HN 0.415 nan 8.290 nan 0.000 0.462 289 Q N 1.223 120.880 119.800 -0.237 0.000 2.285 289 Q HA 0.428 4.766 4.340 -0.003 0.000 0.269 289 Q C -0.280 175.660 176.000 -0.099 0.000 1.030 289 Q CA -0.768 54.851 55.803 -0.308 0.000 0.788 289 Q CB 2.463 31.054 28.738 -0.245 0.000 1.266 289 Q HN 0.663 nan 8.270 nan 0.000 0.438 290 S N -0.008 115.685 115.700 -0.012 0.000 2.707 290 S HA 0.348 4.816 4.470 -0.003 0.000 0.276 290 S C 1.121 175.762 174.600 0.068 0.000 1.179 290 S CA -0.744 57.475 58.200 0.031 0.000 0.992 290 S CB 0.961 64.188 63.200 0.045 0.000 1.030 290 S HN 0.386 nan 8.310 nan 0.000 0.554 291 V N 1.537 121.479 119.914 0.046 0.000 2.407 291 V HA -0.159 3.959 4.120 -0.003 0.000 0.248 291 V C 2.747 178.926 176.094 0.141 0.000 1.055 291 V CA 1.922 64.259 62.300 0.061 0.000 1.049 291 V CB -1.250 30.608 31.823 0.058 0.000 0.662 291 V HN 0.910 nan 8.190 nan 0.000 0.455 292 N N -0.151 118.617 118.700 0.113 0.000 2.069 292 N HA -0.260 4.478 4.740 -0.003 0.000 0.191 292 N C 1.981 177.568 175.510 0.128 0.000 1.031 292 N CA 2.202 55.304 53.050 0.087 0.000 0.852 292 N CB -0.264 38.227 38.487 0.007 0.000 1.018 292 N HN 0.628 nan 8.380 nan 0.000 0.423 293 Y N 1.509 121.815 120.300 0.011 0.000 2.151 293 Y HA -0.140 4.408 4.550 -0.004 0.000 0.284 293 Y C 2.331 178.218 175.900 -0.021 0.000 1.166 293 Y CA 1.629 59.732 58.100 0.005 0.000 1.163 293 Y CB -0.260 38.203 38.460 0.005 0.000 0.974 293 Y HN 0.073 nan 8.280 nan 0.000 0.511 294 I N -1.355 119.264 120.570 0.082 0.000 2.353 294 I HA -0.280 3.889 4.170 -0.003 0.000 0.248 294 I C 2.340 178.362 176.117 -0.158 0.000 1.119 294 I CA 0.719 61.911 61.300 -0.179 0.000 1.417 294 I CB -0.629 37.151 38.000 -0.366 0.000 1.078 294 I HN 0.464 nan 8.210 nan 0.000 0.421 295 W N 1.727 122.909 121.300 -0.196 0.000 2.302 295 W HA -0.323 4.337 4.660 -0.000 0.000 0.320 295 W C 2.880 179.299 176.519 -0.167 0.000 1.241 295 W CA 2.259 59.508 57.345 -0.159 0.000 1.264 295 W CB -0.686 28.704 29.460 -0.117 0.000 1.154 295 W HN 0.154 nan 8.180 nan 0.000 0.483 296 S N 0.474 116.265 115.700 0.152 0.000 2.365 296 S HA -0.213 4.256 4.470 -0.003 0.000 0.225 296 S C 1.955 176.497 174.600 -0.097 0.000 1.039 296 S CA 2.009 60.213 58.200 0.006 0.000 1.033 296 S CB -0.305 62.826 63.200 -0.115 0.000 0.887 296 S HN 0.134 nan 8.310 nan 0.000 0.447 297 K N 0.426 120.682 120.400 -0.239 0.000 2.103 297 K HA 0.022 4.340 4.320 -0.003 0.000 0.204 297 K C 2.276 178.769 176.600 -0.178 0.000 1.052 297 K CA 1.471 57.583 56.287 -0.292 0.000 0.945 297 K CB -1.306 30.788 32.500 -0.676 0.000 0.722 297 K HN 0.451 nan 8.250 nan 0.000 0.443 298 T N 1.661 116.111 114.554 -0.172 0.000 2.708 298 T HA -0.107 4.241 4.350 -0.003 0.000 0.266 298 T C 2.043 176.685 174.700 -0.095 0.000 1.037 298 T CA 1.178 63.194 62.100 -0.139 0.000 1.146 298 T CB -0.079 68.650 68.868 -0.232 0.000 0.865 298 T HN 0.263 nan 8.240 nan 0.000 0.435 299 R N 0.865 121.318 120.500 -0.077 0.000 2.070 299 R HA -0.106 4.232 4.340 -0.003 0.000 0.232 299 R C 2.733 179.030 176.300 -0.004 0.000 1.138 299 R CA 1.484 57.571 56.100 -0.023 0.000 0.936 299 R CB -0.475 29.853 30.300 0.047 0.000 0.839 299 R HN 0.460 nan 8.270 nan 0.000 0.429 300 Q N 0.223 120.023 119.800 -0.001 0.000 2.156 300 Q HA -0.214 4.124 4.340 -0.003 0.000 0.211 300 Q C 1.646 177.665 176.000 0.032 0.000 0.995 300 Q CA 2.418 58.231 55.803 0.016 0.000 0.877 300 Q CB -0.046 28.702 28.738 0.016 0.000 0.920 300 Q HN 0.319 nan 8.270 nan 0.000 0.416 301 T N 0.458 115.032 114.554 0.033 0.000 2.857 301 T HA -0.080 4.268 4.350 -0.003 0.000 0.266 301 T C 1.586 176.301 174.700 0.025 0.000 1.048 301 T CA 1.121 63.252 62.100 0.052 0.000 1.139 301 T CB -0.033 68.878 68.868 0.071 0.000 0.874 301 T HN 0.271 nan 8.240 nan 0.000 0.455 302 K N 0.881 121.283 120.400 0.003 0.000 1.991 302 K HA -0.075 4.244 4.320 -0.003 0.000 0.212 302 K C 2.567 179.169 176.600 0.005 0.000 1.049 302 K CA 1.185 57.470 56.287 -0.004 0.000 0.932 302 K CB -0.197 32.291 32.500 -0.021 0.000 0.717 302 K HN 0.116 nan 8.250 nan 0.000 0.441 303 R N 1.300 121.805 120.500 0.008 0.000 2.117 303 R HA -0.162 4.176 4.340 -0.003 0.000 0.243 303 R C 1.514 177.822 176.300 0.013 0.000 1.143 303 R CA 1.709 57.816 56.100 0.011 0.000 0.968 303 R CB 0.061 30.369 30.300 0.014 0.000 0.863 303 R HN 0.087 nan 8.270 nan 0.000 0.444 304 K N -0.524 119.887 120.400 0.018 0.000 2.444 304 K HA 0.093 4.411 4.320 -0.003 0.000 0.193 304 K C -0.223 176.387 176.600 0.016 0.000 1.024 304 K CA 0.164 56.462 56.287 0.019 0.000 1.077 304 K CB 0.409 32.925 32.500 0.027 0.000 0.833 304 K HN 0.136 nan 8.250 nan 0.000 0.517 305 N N 1.174 119.882 118.700 0.014 0.000 2.617 305 N HA 0.138 4.877 4.740 -0.003 0.000 0.263 305 N C -2.488 173.026 175.510 0.006 0.000 1.074 305 N CA -1.170 51.886 53.050 0.011 0.000 0.841 305 N CB 1.917 40.412 38.487 0.013 0.000 1.221 305 N HN -0.207 nan 8.380 nan 0.000 0.529 306 P HA -0.173 nan 4.420 nan 0.000 0.222 306 P C 1.207 178.508 177.300 0.002 0.000 0.846 306 P CA 1.489 64.591 63.100 0.004 0.000 1.068 306 P CB 0.121 31.823 31.700 0.003 0.000 0.669 307 G N -1.345 107.456 108.800 0.002 0.000 3.314 307 G HA2 0.011 3.970 3.960 -0.003 0.000 0.238 307 G HA3 0.011 3.970 3.960 -0.003 0.000 0.238 307 G C 0.126 175.026 174.900 0.001 0.000 1.184 307 G CA -0.109 44.992 45.100 0.001 0.000 0.806 307 G HN 0.147 nan 8.290 nan 0.000 0.536 308 K N 1.662 122.063 120.400 0.002 0.000 2.201 308 K HA 0.230 4.549 4.320 -0.003 0.000 0.278 308 K C 0.109 176.710 176.600 0.002 0.000 1.027 308 K CA -0.488 55.801 56.287 0.003 0.000 0.909 308 K CB 1.619 34.122 32.500 0.005 0.000 1.062 308 K HN 0.367 nan 8.250 nan 0.000 0.465 309 R N 1.195 121.697 120.500 0.004 0.000 2.351 309 R HA 0.206 4.544 4.340 -0.003 0.000 0.318 309 R C 0.009 176.313 176.300 0.007 0.000 1.055 309 R CA -0.557 55.546 56.100 0.005 0.000 0.968 309 R CB -0.129 30.178 30.300 0.013 0.000 0.974 309 R HN 0.111 nan 8.270 nan 0.000 0.439 310 V N 5.413 125.326 119.914 -0.002 0.000 2.607 310 V HA 0.283 4.402 4.120 -0.003 0.000 0.289 310 V C 0.348 176.441 176.094 -0.001 0.000 1.053 310 V CA -0.520 61.781 62.300 0.001 0.000 0.996 310 V CB 1.178 32.994 31.823 -0.012 0.000 0.995 310 V HN 0.604 nan 8.190 nan 0.000 0.476 311 I N 4.167 124.744 120.570 0.013 0.000 2.418 311 I HA 0.373 4.542 4.170 -0.003 0.000 0.287 311 I C -0.466 175.665 176.117 0.024 0.000 1.008 311 I CA -0.454 60.851 61.300 0.008 0.000 1.104 311 I CB 1.996 40.007 38.000 0.018 0.000 1.264 311 I HN 0.260 nan 8.210 nan 0.000 0.438 312 V N 6.898 126.816 119.914 0.007 0.000 2.334 312 V HA 0.395 4.513 4.120 -0.003 0.000 0.267 312 V C 0.287 176.419 176.094 0.063 0.000 1.040 312 V CA -0.349 61.979 62.300 0.047 0.000 0.866 312 V CB 0.773 32.571 31.823 -0.042 0.000 1.019 312 V HN 0.636 nan 8.190 nan 0.000 0.468 313 M N 6.053 125.728 119.600 0.125 0.000 2.157 313 M HA 0.554 5.032 4.480 -0.003 0.000 0.354 313 M C -0.770 175.631 176.300 0.168 0.000 1.170 313 M CA -0.234 55.132 55.300 0.110 0.000 1.060 313 M CB 1.712 34.366 32.600 0.090 0.000 1.615 313 M HN 0.444 nan 8.290 nan 0.000 0.460 314 I N 2.406 123.055 120.570 0.132 0.000 2.390 314 I HA 0.140 4.308 4.170 -0.003 0.000 0.283 314 I C -0.024 176.183 176.117 0.151 0.000 1.016 314 I CA -0.631 60.754 61.300 0.143 0.000 1.151 314 I CB 1.095 39.147 38.000 0.087 0.000 1.293 314 I HN 0.529 nan 8.210 nan 0.000 0.458 315 D N 8.342 128.839 120.400 0.162 0.000 2.482 315 D HA -0.027 4.612 4.640 -0.003 0.000 0.244 315 D C -0.418 176.001 176.300 0.198 0.000 1.242 315 D CA 0.504 54.614 54.000 0.185 0.000 1.097 315 D CB -0.314 40.588 40.800 0.170 0.000 1.109 315 D HN 0.395 nan 8.370 nan 0.000 0.510 316 Y N 1.224 121.567 120.300 0.072 0.000 2.622 316 Y HA -0.286 4.263 4.550 -0.002 0.000 0.029 316 Y C 0.199 176.135 175.900 0.060 0.000 1.826 316 Y CA 0.151 58.288 58.100 0.061 0.000 1.335 316 Y CB -1.279 37.213 38.460 0.052 0.000 1.988 316 Y HN 0.281 nan 8.280 nan 0.000 0.271 317 L N 3.233 124.559 121.223 0.172 0.000 2.083 317 L HA -0.162 4.176 4.340 -0.003 0.000 0.209 317 L C 1.913 178.792 176.870 0.014 0.000 1.083 317 L CA 2.190 57.085 54.840 0.092 0.000 0.752 317 L CB -0.078 42.075 42.059 0.156 0.000 0.899 317 L HN 0.900 nan 8.230 nan 0.000 0.433 318 Q N -0.648 119.180 119.800 0.047 0.000 2.482 318 Q HA -0.003 4.336 4.340 -0.003 0.000 0.209 318 Q C 1.348 177.263 176.000 -0.140 0.000 0.961 318 Q CA 0.485 56.306 55.803 0.031 0.000 0.945 318 Q CB 0.223 29.086 28.738 0.209 0.000 1.012 318 Q HN 0.355 nan 8.270 nan 0.000 0.515 319 L N -0.724 120.278 121.223 -0.368 0.000 2.554 319 L HA 0.187 4.525 4.340 -0.003 0.000 0.225 319 L C 0.080 176.842 176.870 -0.180 0.000 1.104 319 L CA 0.443 55.073 54.840 -0.350 0.000 0.866 319 L CB 0.103 41.815 42.059 -0.577 0.000 1.047 319 L HN 0.190 nan 8.230 nan 0.000 0.468 320 L N 0.441 121.588 121.223 -0.126 0.000 2.483 320 L HA -0.007 4.331 4.340 -0.003 0.000 0.276 320 L C 0.627 177.463 176.870 -0.056 0.000 1.213 320 L CA 0.098 54.893 54.840 -0.074 0.000 0.843 320 L CB 0.153 42.188 42.059 -0.040 0.000 1.107 320 L HN 0.140 nan 8.230 nan 0.000 0.487 321 E N 4.649 124.818 120.200 -0.052 0.000 2.265 321 E HA 0.104 4.452 4.350 -0.003 0.000 0.272 321 E C -2.096 174.492 176.600 -0.020 0.000 1.067 321 E CA -1.621 54.756 56.400 -0.038 0.000 0.900 321 E CB 0.239 29.913 29.700 -0.043 0.000 1.017 321 E HN 0.303 nan 8.360 nan 0.000 0.431 322 P HA 0.006 nan 4.420 nan 0.000 0.274 322 P C -0.024 177.272 177.300 -0.007 0.000 1.231 322 P CA -0.039 63.057 63.100 -0.006 0.000 0.790 322 P CB 1.246 32.945 31.700 -0.002 0.000 0.951 323 A N 3.336 126.152 122.820 -0.006 0.000 1.930 323 A HA -0.100 4.218 4.320 -0.003 0.000 0.217 323 A C 0.912 178.490 177.584 -0.011 0.000 1.175 323 A CA 1.340 53.371 52.037 -0.010 0.000 0.627 323 A CB -0.514 18.477 19.000 -0.015 0.000 0.815 323 A HN 0.530 nan 8.150 nan 0.000 0.443 324 K N -0.213 120.182 120.400 -0.008 0.000 2.404 324 K HA 0.536 4.854 4.320 -0.003 0.000 0.257 324 K C 0.676 177.274 176.600 -0.004 0.000 1.026 324 K CA 0.241 56.524 56.287 -0.007 0.000 0.951 324 K CB 1.518 34.014 32.500 -0.006 0.000 1.203 324 K HN 0.199 nan 8.250 nan 0.000 0.446 325 A N 3.353 126.170 122.820 -0.005 0.000 1.948 325 A HA -0.212 4.106 4.320 -0.003 0.000 0.220 325 A C 1.489 179.072 177.584 -0.002 0.000 1.177 325 A CA 1.712 53.747 52.037 -0.004 0.000 0.636 325 A CB -0.358 18.639 19.000 -0.005 0.000 0.815 325 A HN 0.801 nan 8.150 nan 0.000 0.449 326 N N -0.454 118.245 118.700 -0.002 0.000 2.336 326 N HA 0.018 4.756 4.740 -0.003 0.000 0.189 326 N C -0.268 175.243 175.510 0.002 0.000 1.113 326 N CA -0.251 52.799 53.050 -0.000 0.000 0.858 326 N CB 0.179 38.666 38.487 -0.001 0.000 0.970 326 N HN 0.370 nan 8.380 nan 0.000 0.471 327 D N 0.793 121.194 120.400 0.002 0.000 2.378 327 D HA -0.033 4.605 4.640 -0.003 0.000 0.238 327 D C 0.379 176.683 176.300 0.007 0.000 1.180 327 D CA 0.204 54.207 54.000 0.004 0.000 0.895 327 D CB 0.843 41.645 40.800 0.004 0.000 1.192 327 D HN 0.162 nan 8.370 nan 0.000 0.438 328 S N 1.457 117.162 115.700 0.008 0.000 2.576 328 S HA -0.015 4.454 4.470 -0.003 0.000 0.272 328 S C 1.161 175.770 174.600 0.014 0.000 1.352 328 S CA -0.363 57.844 58.200 0.011 0.000 1.021 328 S CB 1.374 64.581 63.200 0.012 0.000 0.887 328 S HN 0.467 nan 8.310 nan 0.000 0.542 329 R N 1.310 121.820 120.500 0.016 0.000 2.081 329 R HA -0.037 4.301 4.340 -0.003 0.000 0.235 329 R C 2.223 178.538 176.300 0.025 0.000 1.131 329 R CA 2.467 58.579 56.100 0.020 0.000 0.960 329 R CB -1.576 28.738 30.300 0.023 0.000 0.856 329 R HN 0.861 nan 8.270 nan 0.000 0.436 330 T N 1.041 115.610 114.554 0.025 0.000 2.708 330 T HA -0.084 4.265 4.350 -0.003 0.000 0.266 330 T C 1.422 176.139 174.700 0.028 0.000 1.037 330 T CA 1.634 63.751 62.100 0.028 0.000 1.146 330 T CB -0.372 68.512 68.868 0.026 0.000 0.865 330 T HN 0.293 nan 8.240 nan 0.000 0.435 331 N N 1.237 119.950 118.700 0.022 0.000 2.166 331 N HA -0.072 4.667 4.740 -0.003 0.000 0.186 331 N C 2.047 177.568 175.510 0.019 0.000 1.019 331 N CA 1.026 54.088 53.050 0.019 0.000 0.856 331 N CB -0.331 38.164 38.487 0.014 0.000 0.993 331 N HN 0.539 nan 8.380 nan 0.000 0.426 332 Q N -0.071 119.740 119.800 0.018 0.000 2.050 332 Q HA -0.033 4.306 4.340 -0.003 0.000 0.202 332 Q C 1.764 177.779 176.000 0.025 0.000 0.980 332 Q CA 0.872 56.685 55.803 0.017 0.000 0.840 332 Q CB 0.004 28.750 28.738 0.014 0.000 0.898 332 Q HN 0.327 nan 8.270 nan 0.000 0.424 333 I N 0.402 120.992 120.570 0.034 0.000 2.315 333 I HA -0.191 3.978 4.170 -0.003 0.000 0.248 333 I C 2.159 178.309 176.117 0.055 0.000 1.117 333 I CA 1.066 62.395 61.300 0.048 0.000 1.404 333 I CB -1.118 36.917 38.000 0.058 0.000 1.071 333 I HN 0.107 nan 8.210 nan 0.000 0.419 334 S N 0.636 116.364 115.700 0.046 0.000 2.353 334 S HA -0.245 4.223 4.470 -0.003 0.000 0.222 334 S C 1.970 176.593 174.600 0.039 0.000 1.035 334 S CA 1.568 59.796 58.200 0.046 0.000 1.025 334 S CB -0.359 62.863 63.200 0.037 0.000 0.902 334 S HN 0.513 nan 8.310 nan 0.000 0.440 335 Q N 1.204 121.020 119.800 0.026 0.000 2.030 335 Q HA -0.139 4.199 4.340 -0.003 0.000 0.204 335 Q C 2.140 178.148 176.000 0.013 0.000 0.986 335 Q CA 1.592 57.405 55.803 0.016 0.000 0.843 335 Q CB -0.557 28.186 28.738 0.009 0.000 0.904 335 Q HN 0.570 nan 8.270 nan 0.000 0.420 336 I N 1.128 121.709 120.570 0.019 0.000 2.194 336 I HA -0.305 3.863 4.170 -0.003 0.000 0.246 336 I C 2.825 178.943 176.117 0.002 0.000 1.093 336 I CA 1.539 62.847 61.300 0.014 0.000 1.355 336 I CB -0.475 37.541 38.000 0.027 0.000 1.046 336 I HN 0.262 nan 8.210 nan 0.000 0.413 337 S N 0.779 116.506 115.700 0.045 0.000 2.348 337 S HA -0.183 4.285 4.470 -0.003 0.000 0.221 337 S C 2.228 176.809 174.600 -0.032 0.000 1.033 337 S CA 1.212 59.462 58.200 0.084 0.000 1.010 337 S CB -0.191 63.114 63.200 0.175 0.000 0.891 337 S HN 0.303 nan 8.310 nan 0.000 0.442 338 R N 0.608 121.107 120.500 -0.001 0.000 2.083 338 R HA -0.097 4.242 4.340 -0.003 0.000 0.237 338 R C 1.991 178.253 176.300 -0.063 0.000 1.137 338 R CA 1.886 57.975 56.100 -0.018 0.000 0.951 338 R CB -0.565 29.741 30.300 0.010 0.000 0.851 338 R HN 0.478 nan 8.270 nan 0.000 0.434 339 D N 0.544 120.917 120.400 -0.044 0.000 2.144 339 D HA -0.111 4.527 4.640 -0.003 0.000 0.200 339 D C 1.955 178.200 176.300 -0.091 0.000 0.978 339 D CA 0.898 54.901 54.000 0.005 0.000 0.833 339 D CB -0.142 40.685 40.800 0.046 0.000 0.961 339 D HN 0.178 nan 8.370 nan 0.000 0.470 340 L N 0.223 121.279 121.223 -0.279 0.000 2.093 340 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 340 L C 2.285 178.704 176.870 -0.752 0.000 1.085 340 L CA 0.933 55.447 54.840 -0.543 0.000 0.755 340 L CB -0.199 41.419 42.059 -0.735 0.000 0.904 340 L HN -0.032 nan 8.230 nan 0.000 0.435 341 K N 0.783 120.734 120.400 -0.747 0.000 2.062 341 K HA -0.163 4.155 4.320 -0.003 0.000 0.205 341 K C 2.039 178.506 176.600 -0.222 0.000 1.051 341 K CA 1.479 57.486 56.287 -0.467 0.000 0.941 341 K CB -0.159 32.224 32.500 -0.195 0.000 0.719 341 K HN -0.023 nan 8.250 nan 0.000 0.440 342 K N 0.117 120.434 120.400 -0.138 0.000 2.032 342 K HA -0.180 4.139 4.320 -0.003 0.000 0.209 342 K C 2.217 178.736 176.600 -0.136 0.000 1.048 342 K CA 1.927 58.194 56.287 -0.032 0.000 0.927 342 K CB -0.228 32.331 32.500 0.099 0.000 0.712 342 K HN 0.288 nan 8.250 nan 0.000 0.441 343 M N 0.253 119.667 119.600 -0.310 0.000 2.080 343 M HA -0.218 4.260 4.480 -0.003 0.000 0.260 343 M C 2.037 178.008 176.300 -0.548 0.000 1.068 343 M CA 1.969 56.784 55.300 -0.809 0.000 1.109 343 M CB -0.199 31.934 32.600 -0.778 0.000 1.342 343 M HN 0.226 nan 8.290 nan 0.000 0.405 344 A N 0.964 123.567 122.820 -0.362 0.000 1.873 344 A HA -0.219 4.099 4.320 -0.003 0.000 0.218 344 A C 2.160 179.640 177.584 -0.173 0.000 1.193 344 A CA 1.929 53.827 52.037 -0.231 0.000 0.629 344 A CB -0.771 18.141 19.000 -0.147 0.000 0.826 344 A HN 0.558 nan 8.150 nan 0.000 0.447 345 R N -0.933 119.483 120.500 -0.141 0.000 2.062 345 R HA -0.111 4.228 4.340 -0.003 0.000 0.231 345 R C 2.233 178.483 176.300 -0.084 0.000 1.136 345 R CA 1.684 57.737 56.100 -0.079 0.000 0.948 345 R CB -0.656 29.621 30.300 -0.038 0.000 0.845 345 R HN 0.775 nan 8.270 nan 0.000 0.430 346 E N 0.621 120.757 120.200 -0.107 0.000 2.106 346 E HA -0.067 4.281 4.350 -0.003 0.000 0.192 346 E C 1.829 178.372 176.600 -0.095 0.000 0.984 346 E CA 0.756 57.132 56.400 -0.041 0.000 0.806 346 E CB 0.110 29.877 29.700 0.111 0.000 0.750 346 E HN 0.208 nan 8.360 nan 0.000 0.458 347 L N -0.130 120.940 121.223 -0.255 0.000 2.567 347 L HA 0.105 4.443 4.340 -0.003 0.000 0.225 347 L C 0.276 177.055 176.870 -0.152 0.000 1.119 347 L CA 0.050 54.750 54.840 -0.234 0.000 0.871 347 L CB 0.121 41.931 42.059 -0.414 0.000 1.036 347 L HN 0.116 nan 8.230 nan 0.000 0.459 348 D N 0.833 121.155 120.400 -0.130 0.000 2.739 348 D HA -0.131 4.508 4.640 -0.003 0.000 0.240 348 D C -0.460 175.794 176.300 -0.077 0.000 1.114 348 D CA 0.705 54.659 54.000 -0.078 0.000 0.695 348 D CB -0.797 39.975 40.800 -0.046 0.000 1.078 348 D HN 0.168 nan 8.370 nan 0.000 0.434 349 V N -3.297 116.554 119.914 -0.106 0.000 3.046 349 V HA 0.813 4.931 4.120 -0.003 0.000 0.316 349 V C 0.640 176.697 176.094 -0.062 0.000 1.104 349 V CA -1.001 61.248 62.300 -0.085 0.000 1.006 349 V CB 2.238 33.988 31.823 -0.121 0.000 1.058 349 V HN -0.039 nan 8.190 nan 0.000 0.440 350 V N 2.575 122.468 119.914 -0.035 0.000 2.455 350 V HA 0.338 4.456 4.120 -0.003 0.000 0.273 350 V C 0.196 176.259 176.094 -0.052 0.000 1.045 350 V CA -0.160 62.119 62.300 -0.035 0.000 0.976 350 V CB 0.976 32.785 31.823 -0.025 0.000 0.993 350 V HN 0.701 nan 8.190 nan 0.000 0.475 351 V N 7.004 126.906 119.914 -0.019 0.000 2.398 351 V HA 0.476 4.594 4.120 -0.003 0.000 0.286 351 V C -0.054 176.081 176.094 0.068 0.000 1.026 351 V CA -0.347 61.971 62.300 0.030 0.000 0.868 351 V CB 1.590 33.428 31.823 0.025 0.000 0.982 351 V HN 0.682 nan 8.190 nan 0.000 0.443 352 I N 4.586 125.160 120.570 0.007 0.000 2.390 352 I HA 0.618 4.787 4.170 -0.003 0.000 0.283 352 I C 0.272 176.415 176.117 0.044 0.000 1.016 352 I CA -0.385 60.886 61.300 -0.050 0.000 1.151 352 I CB 1.529 39.447 38.000 -0.137 0.000 1.293 352 I HN 0.656 nan 8.210 nan 0.000 0.458 353 A N 7.157 130.019 122.820 0.070 0.000 2.276 353 A HA 0.722 5.041 4.320 -0.003 0.000 0.316 353 A C -0.612 177.011 177.584 0.065 0.000 1.229 353 A CA -0.494 51.612 52.037 0.114 0.000 0.851 353 A CB 0.651 19.792 19.000 0.234 0.000 1.165 353 A HN 0.552 nan 8.150 nan 0.000 0.513 354 L N 1.823 123.114 121.223 0.113 0.000 2.397 354 L HA 0.519 4.858 4.340 -0.003 0.000 0.271 354 L C 0.847 177.817 176.870 0.165 0.000 1.148 354 L CA 0.915 55.831 54.840 0.127 0.000 0.825 354 L CB 1.386 43.541 42.059 0.160 0.000 1.117 354 L HN 0.716 nan 8.230 nan 0.000 0.456 355 S N 2.033 117.802 115.700 0.114 0.000 2.536 355 S HA 0.495 4.963 4.470 -0.003 0.000 0.271 355 S C -0.770 173.851 174.600 0.034 0.000 1.134 355 S CA -0.891 57.384 58.200 0.126 0.000 0.897 355 S CB 1.285 64.547 63.200 0.104 0.000 1.094 355 S HN 0.646 nan 8.310 nan 0.000 0.473 356 Q N 3.498 123.298 119.800 -0.001 0.000 2.407 356 Q HA 0.683 5.021 4.340 -0.003 0.000 0.214 356 Q C -0.911 175.082 176.000 -0.012 0.000 1.043 356 Q CA -0.646 55.100 55.803 -0.095 0.000 0.983 356 Q CB 0.613 29.259 28.738 -0.154 0.000 1.211 356 Q HN 0.668 nan 8.270 nan 0.000 0.564 357 L N 0.159 121.360 121.223 -0.038 0.000 2.350 357 L HA 0.364 4.703 4.340 -0.003 0.000 0.260 357 L C -0.216 176.636 176.870 -0.031 0.000 1.015 357 L CA -1.119 53.703 54.840 -0.031 0.000 0.821 357 L CB 2.379 44.390 42.059 -0.081 0.000 1.370 357 L HN 0.804 nan 8.230 nan 0.000 0.416 358 S N 0.374 116.056 115.700 -0.029 0.000 2.552 358 S HA 0.015 4.483 4.470 -0.003 0.000 0.289 358 S C 1.223 175.810 174.600 -0.023 0.000 1.304 358 S CA -0.167 58.021 58.200 -0.020 0.000 1.063 358 S CB 0.418 63.604 63.200 -0.023 0.000 0.848 358 S HN 0.703 nan 8.310 nan 0.000 0.499 359 R N 3.398 123.894 120.500 -0.007 0.000 2.339 359 R HA 0.026 4.364 4.340 -0.003 0.000 0.199 359 R C 1.685 177.984 176.300 -0.001 0.000 1.018 359 R CA 0.867 56.970 56.100 0.005 0.000 1.036 359 R CB -0.201 30.108 30.300 0.016 0.000 0.899 359 R HN 0.718 nan 8.270 nan 0.000 0.473 360 Q N 0.922 120.712 119.800 -0.017 0.000 2.369 360 Q HA -0.028 4.311 4.340 -0.003 0.000 0.206 360 Q C 1.754 177.724 176.000 -0.049 0.000 0.963 360 Q CA 0.700 56.487 55.803 -0.027 0.000 0.894 360 Q CB 0.252 28.974 28.738 -0.027 0.000 0.965 360 Q HN 0.284 nan 8.270 nan 0.000 0.475 361 V N 1.130 121.006 119.914 -0.062 0.000 2.380 361 V HA -0.290 3.829 4.120 -0.003 0.000 0.251 361 V C 1.644 177.672 176.094 -0.110 0.000 1.063 361 V CA 2.113 64.353 62.300 -0.099 0.000 1.055 361 V CB -0.353 31.409 31.823 -0.101 0.000 0.657 361 V HN 0.408 nan 8.190 nan 0.000 0.455 362 E N -0.743 119.424 120.200 -0.056 0.000 2.318 362 E HA -0.100 4.248 4.350 -0.003 0.000 0.193 362 E C 1.558 178.130 176.600 -0.047 0.000 0.998 362 E CA 0.097 56.468 56.400 -0.049 0.000 0.859 362 E CB 0.067 29.824 29.700 0.096 0.000 0.812 362 E HN 0.375 nan 8.360 nan 0.000 0.492 363 Q N 1.541 121.319 119.800 -0.037 0.000 2.412 363 Q HA 0.131 4.469 4.340 -0.003 0.000 0.298 363 Q C -0.751 175.218 176.000 -0.052 0.000 0.938 363 Q CA 0.056 55.839 55.803 -0.034 0.000 0.968 363 Q CB -0.183 28.544 28.738 -0.018 0.000 1.187 363 Q HN -0.035 nan 8.270 nan 0.000 0.421 364 R N -0.727 119.725 120.500 -0.080 0.000 2.854 364 R HA 0.324 4.662 4.340 -0.003 0.000 0.271 364 R C 0.565 176.807 176.300 -0.097 0.000 0.996 364 R CA -0.566 55.481 56.100 -0.089 0.000 0.961 364 R CB 1.163 31.396 30.300 -0.113 0.000 1.182 364 R HN 0.281 nan 8.270 nan 0.000 0.479 365 Q N 0.299 120.051 119.800 -0.080 0.000 1.941 365 Q HA -0.130 4.208 4.340 -0.003 0.000 0.201 365 Q C 0.073 176.015 176.000 -0.097 0.000 0.982 365 Q CA 1.265 57.024 55.803 -0.072 0.000 0.839 365 Q CB -0.021 28.686 28.738 -0.052 0.000 0.904 365 Q HN 0.394 nan 8.270 nan 0.000 0.427 366 D N 0.624 120.958 120.400 -0.110 0.000 2.336 366 D HA 0.035 4.673 4.640 -0.003 0.000 0.249 366 D C -0.491 175.678 176.300 -0.217 0.000 1.213 366 D CA 0.230 54.141 54.000 -0.149 0.000 0.870 366 D CB 0.685 41.401 40.800 -0.141 0.000 1.076 366 D HN -0.007 nan 8.370 nan 0.000 0.483 367 K N 2.967 123.204 120.400 -0.271 0.000 2.500 367 K HA 0.154 4.472 4.320 -0.003 0.000 0.206 367 K C 0.522 176.926 176.600 -0.326 0.000 1.034 367 K CA -0.360 55.725 56.287 -0.335 0.000 1.179 367 K CB 0.514 32.596 32.500 -0.696 0.000 0.884 367 K HN 0.138 nan 8.250 nan 0.000 0.493 368 R N 2.083 122.243 120.500 -0.567 0.000 2.489 368 R HA 0.068 4.406 4.340 -0.003 0.000 0.287 368 R C -2.425 173.646 176.300 -0.382 0.000 1.053 368 R CA -1.580 54.123 56.100 -0.662 0.000 1.036 368 R CB 0.234 30.131 30.300 -0.672 0.000 0.966 368 R HN -0.044 nan 8.270 nan 0.000 0.432 369 P HA 0.010 nan 4.420 nan 0.000 0.271 369 P C -0.591 176.356 177.300 -0.589 0.000 1.218 369 P CA 0.217 62.936 63.100 -0.635 0.000 0.780 369 P CB 0.774 31.784 31.700 -1.149 0.000 0.901 370 M N 0.873 120.205 119.600 -0.445 0.000 2.755 370 M HA 0.423 4.902 4.480 -0.003 0.000 0.298 370 M C 0.373 176.692 176.300 0.032 0.000 1.251 370 M CA -0.810 54.421 55.300 -0.115 0.000 0.817 370 M CB 1.116 33.679 32.600 -0.061 0.000 1.760 370 M HN -0.007 nan 8.290 nan 0.000 0.473 371 L N 0.899 122.253 121.223 0.217 0.000 2.131 371 L HA -0.140 4.198 4.340 -0.003 0.000 0.210 371 L C 2.787 179.730 176.870 0.121 0.000 1.092 371 L CA 1.772 56.756 54.840 0.240 0.000 0.759 371 L CB -0.587 41.559 42.059 0.145 0.000 0.903 371 L HN 1.062 nan 8.230 nan 0.000 0.435 372 S N -1.233 114.499 115.700 0.053 0.000 2.469 372 S HA -0.190 4.278 4.470 -0.003 0.000 0.238 372 S C 1.430 176.031 174.600 0.002 0.000 0.998 372 S CA 1.187 59.399 58.200 0.021 0.000 0.957 372 S CB -0.409 62.791 63.200 0.000 0.000 0.764 372 S HN 0.400 nan 8.310 nan 0.000 0.514 373 D N 1.633 122.016 120.400 -0.028 0.000 2.310 373 D HA 0.054 4.692 4.640 -0.003 0.000 0.212 373 D C 1.105 177.400 176.300 -0.009 0.000 0.965 373 D CA 0.550 54.513 54.000 -0.062 0.000 0.879 373 D CB -0.252 40.439 40.800 -0.182 0.000 0.921 373 D HN 0.464 nan 8.370 nan 0.000 0.510 374 L N 0.986 122.239 121.223 0.049 0.000 2.747 374 L HA 0.059 4.397 4.340 -0.003 0.000 0.248 374 L C 2.195 179.095 176.870 0.050 0.000 1.191 374 L CA -0.262 54.621 54.840 0.072 0.000 1.003 374 L CB -0.158 41.968 42.059 0.111 0.000 1.235 374 L HN -0.134 nan 8.230 nan 0.000 0.426 375 R N 1.596 122.115 120.500 0.031 0.000 2.168 375 R HA -0.256 4.083 4.340 -0.003 0.000 0.242 375 R C 1.343 177.662 176.300 0.032 0.000 1.123 375 R CA 2.272 58.387 56.100 0.026 0.000 0.928 375 R CB -0.173 30.135 30.300 0.014 0.000 0.873 375 R HN 0.403 nan 8.270 nan 0.000 0.434 376 E N -0.248 119.973 120.200 0.034 0.000 2.515 376 E HA -0.031 4.317 4.350 -0.003 0.000 0.201 376 E C 1.482 178.108 176.600 0.043 0.000 1.071 376 E CA 0.851 57.273 56.400 0.036 0.000 0.880 376 E CB 0.221 29.944 29.700 0.038 0.000 0.828 376 E HN 0.323 nan 8.360 nan 0.000 0.540 377 S N -1.741 113.988 115.700 0.049 0.000 2.691 377 S HA 0.330 4.798 4.470 -0.003 0.000 0.241 377 S C 1.641 176.273 174.600 0.053 0.000 1.077 377 S CA 0.082 58.316 58.200 0.057 0.000 0.900 377 S CB 0.392 63.634 63.200 0.070 0.000 0.805 377 S HN 0.430 nan 8.310 nan 0.000 0.529 378 G N 2.185 111.014 108.800 0.049 0.000 4.430 378 G HA2 -0.518 3.441 3.960 -0.003 0.000 0.332 378 G HA3 -0.518 3.441 3.960 -0.003 0.000 0.332 378 G C 1.024 175.954 174.900 0.051 0.000 1.338 378 G CA 1.170 46.297 45.100 0.045 0.000 1.024 378 G HN 0.452 nan 8.290 nan 0.000 0.750 379 Q N 0.331 120.164 119.800 0.054 0.000 2.242 379 Q HA -0.121 4.217 4.340 -0.003 0.000 0.211 379 Q C 2.502 178.551 176.000 0.082 0.000 0.992 379 Q CA 2.713 58.555 55.803 0.064 0.000 0.889 379 Q CB -0.485 28.293 28.738 0.066 0.000 0.913 379 Q HN 0.798 nan 8.270 nan 0.000 0.422 380 L N 0.893 122.167 121.223 0.086 0.000 2.043 380 L HA -0.239 4.100 4.340 -0.003 0.000 0.212 380 L C 2.187 179.083 176.870 0.043 0.000 1.075 380 L CA 2.662 57.557 54.840 0.092 0.000 0.752 380 L CB -0.910 41.197 42.059 0.080 0.000 0.891 380 L HN 0.636 nan 8.230 nan 0.000 0.432 381 E N -1.979 118.241 120.200 0.033 0.000 2.208 381 E HA -0.236 4.112 4.350 -0.003 0.000 0.193 381 E C 1.953 178.562 176.600 0.013 0.000 0.988 381 E CA 0.995 57.398 56.400 0.005 0.000 0.828 381 E CB -0.371 29.343 29.700 0.024 0.000 0.763 381 E HN 0.634 nan 8.360 nan 0.000 0.478 382 Q N 0.524 120.348 119.800 0.041 0.000 2.049 382 Q HA -0.116 4.222 4.340 -0.003 0.000 0.198 382 Q C 1.630 177.672 176.000 0.070 0.000 0.971 382 Q CA 1.533 57.364 55.803 0.048 0.000 0.833 382 Q CB 0.133 28.901 28.738 0.049 0.000 0.896 382 Q HN 0.346 nan 8.270 nan 0.000 0.434 383 D N 0.739 121.208 120.400 0.114 0.000 2.183 383 D HA -0.007 4.632 4.640 -0.003 0.000 0.203 383 D C 0.283 176.729 176.300 0.243 0.000 0.969 383 D CA 0.575 54.694 54.000 0.198 0.000 0.842 383 D CB -0.100 40.869 40.800 0.282 0.000 0.957 383 D HN 0.166 nan 8.370 nan 0.000 0.484 384 A N 1.229 124.092 122.820 0.071 0.000 2.440 384 A HA 0.060 4.379 4.320 -0.003 0.000 0.251 384 A C 0.857 178.410 177.584 -0.052 0.000 1.089 384 A CA -0.173 51.770 52.037 -0.157 0.000 0.779 384 A CB 0.499 19.237 19.000 -0.437 0.000 1.022 384 A HN -0.070 nan 8.150 nan 0.000 0.492 385 D N 1.099 121.482 120.400 -0.029 0.000 2.183 385 D HA 0.081 4.719 4.640 -0.003 0.000 0.205 385 D C 0.258 176.546 176.300 -0.021 0.000 0.962 385 D CA 1.391 55.403 54.000 0.021 0.000 0.849 385 D CB 0.146 40.988 40.800 0.070 0.000 0.978 385 D HN 0.561 nan 8.370 nan 0.000 0.488 386 I N 1.087 121.585 120.570 -0.120 0.000 2.498 386 I HA 0.331 4.499 4.170 -0.003 0.000 0.290 386 I C -0.697 175.270 176.117 -0.249 0.000 1.032 386 I CA -0.593 60.602 61.300 -0.174 0.000 1.073 386 I CB 2.738 40.646 38.000 -0.153 0.000 1.251 386 I HN -0.316 nan 8.210 nan 0.000 0.426 387 I N 6.053 126.458 120.570 -0.276 0.000 2.439 387 I HA 0.247 4.416 4.170 -0.003 0.000 0.283 387 I C -0.463 175.387 176.117 -0.446 0.000 1.023 387 I CA -0.481 60.582 61.300 -0.396 0.000 1.100 387 I CB 1.535 39.242 38.000 -0.488 0.000 1.238 387 I HN 0.599 nan 8.210 nan 0.000 0.445 388 E N 6.431 126.427 120.200 -0.340 0.000 2.113 388 E HA 0.463 4.811 4.350 -0.003 0.000 0.273 388 E C -1.302 175.152 176.600 -0.244 0.000 0.924 388 E CA -0.693 55.550 56.400 -0.262 0.000 0.764 388 E CB 1.354 31.006 29.700 -0.081 0.000 1.104 388 E HN 0.173 nan 8.360 nan 0.000 0.406 389 F N 2.050 121.934 119.950 -0.109 0.000 2.375 389 F HA 0.286 4.811 4.527 -0.004 0.000 0.333 389 F C 0.029 175.723 175.800 -0.175 0.000 1.104 389 F CA -1.069 56.861 58.000 -0.117 0.000 1.149 389 F CB 0.626 39.580 39.000 -0.077 0.000 1.190 389 F HN 0.374 nan 8.300 nan 0.000 0.533 390 L N 3.341 124.579 121.223 0.026 0.000 2.329 390 L HA 0.406 4.744 4.340 -0.003 0.000 0.279 390 L C -1.138 175.755 176.870 0.038 0.000 1.014 390 L CA -1.269 53.502 54.840 -0.116 0.000 0.814 390 L CB 1.085 42.962 42.059 -0.304 0.000 1.257 390 L HN 0.544 nan 8.230 nan 0.000 0.424 391 Y N 3.097 123.338 120.300 -0.098 0.000 2.396 391 Y HA 0.541 5.089 4.550 -0.003 0.000 0.332 391 Y C -0.587 175.296 175.900 -0.029 0.000 1.034 391 Y CA -0.857 57.225 58.100 -0.029 0.000 1.057 391 Y CB 1.417 39.881 38.460 0.007 0.000 1.220 391 Y HN 0.631 nan 8.280 nan 0.000 0.440 392 R N 5.535 125.725 120.500 -0.517 0.000 2.312 392 R HA 0.157 4.495 4.340 -0.003 0.000 0.310 392 R C 0.403 176.376 176.300 -0.545 0.000 1.064 392 R CA -0.221 55.639 56.100 -0.400 0.000 0.983 392 R CB 0.553 30.684 30.300 -0.282 0.000 1.139 392 R HN 1.007 nan 8.270 nan 0.000 0.536 393 D N 2.331 122.455 120.400 -0.460 0.000 2.190 393 D HA -0.197 4.441 4.640 -0.003 0.000 0.200 393 D C 0.631 176.885 176.300 -0.078 0.000 0.992 393 D CA 1.608 55.455 54.000 -0.256 0.000 0.854 393 D CB 0.438 41.289 40.800 0.086 0.000 0.936 393 D HN 0.698 nan 8.370 nan 0.000 0.462 394 D N -1.048 119.310 120.400 -0.070 0.000 2.363 394 D HA -0.167 4.471 4.640 -0.003 0.000 0.220 394 D C 1.926 178.187 176.300 -0.065 0.000 0.994 394 D CA 0.167 54.145 54.000 -0.037 0.000 0.890 394 D CB -1.057 39.733 40.800 -0.017 0.000 0.906 394 D HN 0.344 nan 8.370 nan 0.000 0.530 395 Y N 0.089 120.230 120.300 -0.265 0.000 2.242 395 Y HA -0.159 4.389 4.550 -0.003 0.000 0.291 395 Y C 1.194 176.871 175.900 -0.372 0.000 1.137 395 Y CA 1.503 59.374 58.100 -0.381 0.000 1.181 395 Y CB -0.076 38.015 38.460 -0.615 0.000 0.989 395 Y HN -0.121 nan 8.280 nan 0.000 0.527 396 Y N -0.690 119.582 120.300 -0.045 0.000 2.301 396 Y HA 0.093 4.641 4.550 -0.003 0.000 0.295 396 Y C 0.504 176.366 175.900 -0.062 0.000 1.126 396 Y CA 0.825 58.896 58.100 -0.049 0.000 1.154 396 Y CB -0.134 38.364 38.460 0.065 0.000 1.075 396 Y HN 0.001 nan 8.280 nan 0.000 0.534 397 D N -0.192 120.277 120.400 0.115 0.000 2.425 397 D HA 0.177 4.815 4.640 -0.003 0.000 0.240 397 D C 0.246 176.550 176.300 0.007 0.000 1.080 397 D CA -0.350 53.684 54.000 0.056 0.000 0.836 397 D CB 1.177 42.024 40.800 0.078 0.000 1.125 397 D HN -0.174 nan 8.370 nan 0.000 0.525 398 K N 2.461 122.848 120.400 -0.020 0.000 2.432 398 K HA 0.007 4.326 4.320 -0.003 0.000 0.196 398 K C -0.071 176.516 176.600 -0.020 0.000 1.038 398 K CA 0.553 56.818 56.287 -0.037 0.000 0.986 398 K CB 0.320 32.788 32.500 -0.054 0.000 0.782 398 K HN 0.479 nan 8.250 nan 0.000 0.485 399 E N 1.020 121.216 120.200 -0.006 0.000 3.105 399 E HA 0.034 4.382 4.350 -0.003 0.000 0.219 399 E C -0.613 175.994 176.600 0.011 0.000 1.064 399 E CA -0.243 56.156 56.400 -0.001 0.000 1.342 399 E CB 0.857 30.556 29.700 -0.002 0.000 1.295 399 E HN 0.073 nan 8.360 nan 0.000 0.438 400 S N 0.066 115.775 115.700 0.016 0.000 2.572 400 S HA 0.043 4.511 4.470 -0.003 0.000 0.279 400 S C 0.809 175.424 174.600 0.025 0.000 1.341 400 S CA -0.380 57.839 58.200 0.031 0.000 1.043 400 S CB 0.903 64.127 63.200 0.041 0.000 0.887 400 S HN 0.308 nan 8.310 nan 0.000 0.516 401 E N 2.050 122.268 120.200 0.031 0.000 2.511 401 E HA 0.043 4.391 4.350 -0.003 0.000 0.196 401 E C 0.160 176.779 176.600 0.031 0.000 1.066 401 E CA 0.214 56.630 56.400 0.027 0.000 0.871 401 E CB 0.062 29.777 29.700 0.026 0.000 0.863 401 E HN 0.596 nan 8.360 nan 0.000 0.520 402 S N 1.111 116.834 115.700 0.038 0.000 2.526 402 S HA 0.081 4.550 4.470 -0.003 0.000 0.245 402 S C 0.079 174.699 174.600 0.033 0.000 1.103 402 S CA -0.497 57.729 58.200 0.043 0.000 1.095 402 S CB 0.124 63.362 63.200 0.064 0.000 0.826 402 S HN 0.132 nan 8.310 nan 0.000 0.468 403 K N 2.542 122.954 120.400 0.022 0.000 2.466 403 K HA -0.036 4.283 4.320 -0.003 0.000 0.278 403 K C -0.001 176.609 176.600 0.017 0.000 1.048 403 K CA 0.661 56.955 56.287 0.012 0.000 1.088 403 K CB -0.262 32.239 32.500 0.002 0.000 0.884 403 K HN 0.477 nan 8.250 nan 0.000 0.478 404 N N 2.038 120.752 118.700 0.024 0.000 2.776 404 N HA -0.184 4.554 4.740 -0.003 0.000 0.250 404 N C -0.922 174.636 175.510 0.080 0.000 1.112 404 N CA 0.166 53.243 53.050 0.045 0.000 0.733 404 N CB -0.461 38.022 38.487 -0.006 0.000 1.097 404 N HN 0.382 nan 8.380 nan 0.000 0.558 405 I N 1.571 122.181 120.570 0.067 0.000 2.354 405 I HA 0.300 4.468 4.170 -0.003 0.000 0.292 405 I C 0.481 176.629 176.117 0.052 0.000 0.989 405 I CA -0.478 60.865 61.300 0.072 0.000 1.188 405 I CB 1.584 39.621 38.000 0.061 0.000 1.342 405 I HN -0.224 nan 8.210 nan 0.000 0.457 406 V N 6.971 126.923 119.914 0.064 0.000 2.370 406 V HA 0.211 4.329 4.120 -0.003 0.000 0.279 406 V C 0.305 176.400 176.094 0.001 0.000 1.029 406 V CA -0.728 61.570 62.300 -0.004 0.000 0.870 406 V CB 1.496 33.312 31.823 -0.012 0.000 0.984 406 V HN 0.773 nan 8.190 nan 0.000 0.451 407 E N 4.790 125.000 120.200 0.018 0.000 2.200 407 E HA 0.514 4.862 4.350 -0.003 0.000 0.283 407 E C -1.089 175.477 176.600 -0.057 0.000 1.015 407 E CA -0.742 55.668 56.400 0.016 0.000 0.819 407 E CB 1.837 31.589 29.700 0.086 0.000 1.081 407 E HN 0.327 nan 8.360 nan 0.000 0.397 408 V N 5.678 125.525 119.914 -0.113 0.000 2.353 408 V HA 0.163 4.282 4.120 -0.003 0.000 0.264 408 V C 0.099 176.158 176.094 -0.059 0.000 1.049 408 V CA -0.384 61.817 62.300 -0.165 0.000 0.896 408 V CB -0.205 31.500 31.823 -0.198 0.000 1.025 408 V HN 0.661 nan 8.190 nan 0.000 0.475 409 I N 6.100 126.661 120.570 -0.014 0.000 2.291 409 I HA 0.296 4.465 4.170 -0.003 0.000 0.292 409 I C -0.138 175.957 176.117 -0.037 0.000 1.064 409 I CA -0.456 60.859 61.300 0.026 0.000 1.269 409 I CB 1.006 39.077 38.000 0.118 0.000 1.418 409 I HN 0.399 nan 8.210 nan 0.000 0.485 410 I N 6.120 126.660 120.570 -0.051 0.000 2.372 410 I HA 0.054 4.223 4.170 -0.003 0.000 0.298 410 I C 1.346 177.411 176.117 -0.087 0.000 1.137 410 I CA 0.666 61.910 61.300 -0.095 0.000 1.314 410 I CB 0.954 38.926 38.000 -0.046 0.000 1.444 410 I HN 0.689 nan 8.210 nan 0.000 0.541 411 A N 5.954 128.654 122.820 -0.200 0.000 2.147 411 A HA 0.139 4.458 4.320 -0.003 0.000 0.211 411 A C 1.070 178.597 177.584 -0.095 0.000 1.160 411 A CA 0.523 52.483 52.037 -0.128 0.000 0.781 411 A CB 0.109 18.986 19.000 -0.206 0.000 0.842 411 A HN 0.558 nan 8.150 nan 0.000 0.475 412 K N -0.517 119.807 120.400 -0.126 0.000 2.501 412 K HA 0.446 4.764 4.320 -0.003 0.000 0.252 412 K C -1.984 174.626 176.600 0.017 0.000 0.934 412 K CA -0.527 55.730 56.287 -0.048 0.000 0.797 412 K CB 1.223 33.675 32.500 -0.080 0.000 1.270 412 K HN 0.425 nan 8.250 nan 0.000 0.431 413 H N 3.611 122.659 119.070 -0.038 0.000 3.240 413 H HA 0.176 4.730 4.556 -0.003 0.000 0.326 413 H C 0.337 175.666 175.328 0.002 0.000 1.015 413 H CA -0.433 55.607 56.048 -0.013 0.000 1.504 413 H CB 1.294 31.053 29.762 -0.004 0.000 1.754 413 H HN 0.706 nan 8.280 nan 0.000 0.505 414 R N 2.331 122.976 120.500 0.242 0.000 2.075 414 R HA -0.110 4.228 4.340 -0.003 0.000 0.232 414 R C -0.034 176.288 176.300 0.038 0.000 1.126 414 R CA 1.734 57.898 56.100 0.108 0.000 0.963 414 R CB 0.193 30.554 30.300 0.102 0.000 0.858 414 R HN 0.481 nan 8.270 nan 0.000 0.435 415 D N -0.394 120.025 120.400 0.031 0.000 3.008 415 D HA 0.304 4.942 4.640 -0.003 0.000 0.312 415 D C -0.865 175.253 176.300 -0.304 0.000 1.361 415 D CA 0.179 54.143 54.000 -0.060 0.000 0.858 415 D CB 0.831 41.660 40.800 0.047 0.000 1.098 415 D HN 0.436 nan 8.370 nan 0.000 0.482 416 G N 0.463 108.923 108.800 -0.567 0.000 2.327 416 G HA2 0.207 4.165 3.960 -0.003 0.000 0.291 416 G HA3 0.207 4.165 3.960 -0.003 0.000 0.291 416 G C -3.005 171.559 174.900 -0.560 0.000 1.290 416 G CA -0.934 43.735 45.100 -0.718 0.000 0.857 416 G HN -0.042 nan 8.290 nan 0.000 0.520 417 P HA 0.467 nan 4.420 nan 0.000 0.278 417 P C 0.446 177.814 177.300 0.113 0.000 1.238 417 P CA -0.179 62.905 63.100 -0.027 0.000 0.794 417 P CB 1.519 33.228 31.700 0.016 0.000 0.955 418 V N -0.440 119.520 119.914 0.076 0.000 3.134 418 V HA 0.988 5.106 4.120 -0.003 0.000 0.313 418 V C 0.362 176.487 176.094 0.053 0.000 1.069 418 V CA 0.024 62.374 62.300 0.082 0.000 1.048 418 V CB 0.558 32.412 31.823 0.052 0.000 1.119 418 V HN 1.006 nan 8.190 nan 0.000 0.461 419 G N 0.382 109.205 108.800 0.038 0.000 2.359 419 G HA2 0.412 4.370 3.960 -0.003 0.000 0.293 419 G HA3 0.412 4.370 3.960 -0.003 0.000 0.293 419 G C -0.835 174.075 174.900 0.018 0.000 1.300 419 G CA -0.215 44.900 45.100 0.025 0.000 0.888 419 G HN 0.995 nan 8.290 nan 0.000 0.541 420 T N -0.047 114.516 114.554 0.015 0.000 2.823 420 T HA 0.627 4.975 4.350 -0.003 0.000 0.279 420 T C -0.452 174.255 174.700 0.012 0.000 0.998 420 T CA -0.383 61.724 62.100 0.012 0.000 0.994 420 T CB 1.766 70.643 68.868 0.015 0.000 0.960 420 T HN 0.768 nan 8.240 nan 0.000 0.448 421 V N 3.271 123.187 119.914 0.004 0.000 2.407 421 V HA 0.390 4.508 4.120 -0.003 0.000 0.291 421 V C 0.024 176.117 176.094 -0.001 0.000 1.018 421 V CA -0.734 61.570 62.300 0.007 0.000 0.842 421 V CB 1.787 33.616 31.823 0.010 0.000 0.996 421 V HN 0.976 nan 8.190 nan 0.000 0.426 422 S N 6.253 121.964 115.700 0.019 0.000 2.562 422 S HA 0.774 5.242 4.470 -0.003 0.000 0.275 422 S C -0.414 174.209 174.600 0.037 0.000 1.281 422 S CA -0.449 57.768 58.200 0.029 0.000 1.045 422 S CB 0.921 64.147 63.200 0.044 0.000 0.962 422 S HN 0.503 nan 8.310 nan 0.000 0.503 423 L N 1.404 122.659 121.223 0.055 0.000 2.409 423 L HA 0.681 5.019 4.340 -0.003 0.000 0.262 423 L C -0.192 176.768 176.870 0.149 0.000 0.992 423 L CA -1.153 53.751 54.840 0.106 0.000 0.817 423 L CB 1.825 43.949 42.059 0.108 0.000 1.350 423 L HN 0.683 nan 8.230 nan 0.000 0.411 424 A N 1.796 124.706 122.820 0.151 0.000 2.354 424 A HA 0.475 4.793 4.320 -0.003 0.000 0.281 424 A C -1.008 176.659 177.584 0.138 0.000 1.174 424 A CA -0.032 52.078 52.037 0.121 0.000 0.828 424 A CB 0.019 19.069 19.000 0.082 0.000 1.099 424 A HN 0.450 nan 8.150 nan 0.000 0.516 425 F N 5.078 124.951 119.950 -0.127 0.000 2.404 425 F HA 0.506 5.032 4.527 -0.002 0.000 0.354 425 F C -0.473 175.164 175.800 -0.273 0.000 1.122 425 F CA -1.846 55.932 58.000 -0.370 0.000 1.080 425 F CB 0.947 39.727 39.000 -0.366 0.000 1.131 425 F HN 0.375 nan 8.300 nan 0.000 0.471 426 I N 7.869 128.042 120.570 -0.660 0.000 2.268 426 I HA 0.163 4.331 4.170 -0.003 0.000 0.290 426 I C 1.130 176.642 176.117 -1.008 0.000 1.125 426 I CA -0.270 60.673 61.300 -0.594 0.000 1.236 426 I CB 0.401 38.291 38.000 -0.184 0.000 1.469 426 I HN 0.716 nan 8.210 nan 0.000 0.512 427 K N 4.196 123.832 120.400 -1.272 0.000 2.001 427 K HA -0.261 4.057 4.320 -0.003 0.000 0.223 427 K C 1.770 178.015 176.600 -0.592 0.000 1.055 427 K CA 2.428 58.035 56.287 -1.134 0.000 0.965 427 K CB -0.080 32.068 32.500 -0.587 0.000 0.730 427 K HN 0.690 nan 8.250 nan 0.000 0.449 428 E N -0.115 119.768 120.200 -0.529 0.000 2.284 428 E HA -0.249 4.099 4.350 -0.003 0.000 0.200 428 E C 1.016 177.341 176.600 -0.459 0.000 1.008 428 E CA 1.524 57.611 56.400 -0.520 0.000 0.829 428 E CB -0.199 29.068 29.700 -0.721 0.000 0.744 428 E HN 0.484 nan 8.360 nan 0.000 0.491 429 Y N -0.390 119.800 120.300 -0.184 0.000 2.445 429 Y HA 0.372 4.920 4.550 -0.003 0.000 0.247 429 Y C 1.530 177.399 175.900 -0.052 0.000 1.129 429 Y CA -0.293 57.747 58.100 -0.102 0.000 1.251 429 Y CB 0.976 39.383 38.460 -0.087 0.000 1.176 429 Y HN 0.163 nan 8.280 nan 0.000 0.522 430 G N 1.568 110.377 108.800 0.015 0.000 2.273 430 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.280 430 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.280 430 G C -0.056 174.998 174.900 0.256 0.000 1.047 430 G CA 0.423 45.631 45.100 0.181 0.000 0.869 430 G HN 0.321 nan 8.290 nan 0.000 0.502 431 N N -0.778 117.963 118.700 0.069 0.000 2.404 431 N HA 0.802 5.540 4.740 -0.003 0.000 0.297 431 N C -0.725 174.800 175.510 0.024 0.000 1.163 431 N CA -0.554 52.610 53.050 0.190 0.000 0.864 431 N CB 0.934 39.516 38.487 0.159 0.000 1.247 431 N HN 0.027 nan 8.380 nan 0.000 0.510 432 F N 0.217 120.365 119.950 0.330 0.000 2.540 432 F HA 0.441 4.966 4.527 -0.003 0.000 0.317 432 F C -0.147 175.823 175.800 0.283 0.000 1.104 432 F CA -0.911 57.284 58.000 0.325 0.000 0.913 432 F CB 1.836 41.017 39.000 0.302 0.000 1.170 432 F HN -0.043 nan 8.300 nan 0.000 0.450 433 V N 2.993 123.113 119.914 0.343 0.000 2.384 433 V HA 0.275 4.394 4.120 -0.003 0.000 0.287 433 V C -0.126 176.107 176.094 0.232 0.000 1.020 433 V CA -1.208 61.240 62.300 0.246 0.000 0.850 433 V CB 1.357 33.268 31.823 0.147 0.000 0.987 433 V HN 0.657 nan 8.190 nan 0.000 0.436 434 N N 3.281 122.125 118.700 0.240 0.000 2.412 434 N HA 0.155 4.893 4.740 -0.003 0.000 0.254 434 N C -0.539 175.046 175.510 0.125 0.000 1.232 434 N CA -0.082 53.084 53.050 0.192 0.000 0.880 434 N CB 1.125 39.719 38.487 0.179 0.000 1.076 434 N HN 0.349 nan 8.380 nan 0.000 0.458 435 L N 1.937 123.221 121.223 0.102 0.000 2.375 435 L HA 0.271 4.610 4.340 -0.003 0.000 0.268 435 L C 1.215 178.121 176.870 0.060 0.000 1.058 435 L CA -0.341 54.543 54.840 0.073 0.000 0.803 435 L CB 0.595 42.693 42.059 0.064 0.000 1.212 435 L HN 0.477 nan 8.230 nan 0.000 0.451 436 E N 0.000 120.228 120.200 0.047 0.000 2.725 436 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 436 E CA 0.000 56.422 56.400 0.037 0.000 0.976 436 E CB 0.000 29.718 29.700 0.031 0.000 0.812 436 E HN 0.000 nan 8.360 nan 0.000 0.440