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 2h43_1_B DATA FIRST_RESID 157 DATA SEQUENCE VNSNIPTNLR VLRSILENLR SKIQKLESDV SAQMEYCRTP CTVScNIPVV DATA SEQUENCE SGKEcEEIIR KGGETSEMYL IQPDSSVKPY RVYcDMNTEN GGWTVIQNRQ DATA SEQUENCE DGSVDFGRKW DPYKQGFGNV ATNTDGKNYc GLPGEYWLGN DKISQLTRMG DATA SEQUENCE PTELLIEMED WKGDKVKAHY GGFTVQNEAN KYQISVNKYR GTAGNALMDG DATA SEQUENCE ASQLMGENRT MTIHNGMFFS TYDRDNDGWL TSDPRKQcSK EDGGGWWYNR DATA SEQUENCE cHAANPNGRY YWGGQYTWDM AKHGTDDGVV WMNWKGSWYS MRKMSMKIRP DATA SEQUENCE FF 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 157 V HA 0.000 nan 4.120 nan 0.000 0.244 157 V C 0.000 176.093 176.094 -0.002 0.000 1.182 157 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 157 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 158 N N 0.791 119.490 118.700 -0.002 0.000 2.270 158 N HA 0.116 4.856 4.740 -0.000 0.000 0.198 158 N C 0.352 175.860 175.510 -0.002 0.000 1.117 158 N CA 0.385 53.434 53.050 -0.002 0.000 0.845 158 N CB 0.636 39.122 38.487 -0.002 0.000 0.980 158 N HN 0.396 nan 8.380 nan 0.000 0.486 159 S N 0.548 116.246 115.700 -0.003 0.000 2.062 159 S HA 0.186 4.656 4.470 -0.000 0.000 0.163 159 S C 0.321 174.919 174.600 -0.003 0.000 1.612 159 S CA -0.694 57.505 58.200 -0.003 0.000 1.251 159 S CB 0.149 63.347 63.200 -0.003 0.000 1.174 159 S HN 0.625 nan 8.310 nan 0.000 0.428 160 N N 0.417 119.115 118.700 -0.003 0.000 1.862 160 N HA 0.207 4.947 4.740 -0.000 0.000 0.235 160 N C 0.462 175.970 175.510 -0.003 0.000 1.398 160 N CA -0.040 53.008 53.050 -0.003 0.000 0.779 160 N CB -0.091 38.395 38.487 -0.003 0.000 1.086 160 N HN 0.373 nan 8.380 nan 0.000 0.490 161 I N 0.067 120.635 120.570 -0.003 0.000 3.136 161 I HA 0.295 4.465 4.170 -0.000 0.000 0.262 161 I C -1.050 175.065 176.117 -0.003 0.000 1.132 161 I CA -0.396 60.901 61.300 -0.003 0.000 1.450 161 I CB -0.241 37.757 38.000 -0.003 0.000 1.315 161 I HN -0.065 nan 8.210 nan 0.000 0.460 162 P HA -0.141 nan 4.420 nan 0.000 0.218 162 P C 1.619 178.917 177.300 -0.004 0.000 1.149 162 P CA 1.766 64.864 63.100 -0.003 0.000 0.817 162 P CB -0.206 31.492 31.700 -0.003 0.000 0.785 163 T N -3.143 111.409 114.554 -0.004 0.000 2.788 163 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 163 T C 1.816 176.513 174.700 -0.004 0.000 1.044 163 T CA 1.302 63.400 62.100 -0.004 0.000 1.139 163 T CB -1.128 67.738 68.868 -0.004 0.000 0.867 163 T HN 0.050 nan 8.240 nan 0.000 0.454 164 N N 1.422 120.120 118.700 -0.004 0.000 2.216 164 N HA -0.029 4.711 4.740 -0.000 0.000 0.183 164 N C 1.032 176.539 175.510 -0.005 0.000 1.017 164 N CA 0.550 53.598 53.050 -0.004 0.000 0.861 164 N CB -0.529 37.955 38.487 -0.004 0.000 0.986 164 N HN 0.398 nan 8.380 nan 0.000 0.428 165 L N 1.716 122.936 121.223 -0.005 0.000 2.974 165 L HA 0.077 4.417 4.340 -0.000 0.000 0.250 165 L C 1.568 178.435 176.870 -0.005 0.000 1.376 165 L CA 0.100 54.937 54.840 -0.005 0.000 1.170 165 L CB -0.146 41.911 42.059 -0.004 0.000 1.577 165 L HN 0.007 nan 8.230 nan 0.000 0.429 166 R N -0.646 119.851 120.500 -0.006 0.000 2.265 166 R HA 0.017 4.357 4.340 -0.000 0.000 0.194 166 R C 1.865 178.161 176.300 -0.007 0.000 0.931 166 R CA 0.540 56.636 56.100 -0.006 0.000 1.032 166 R CB 0.037 30.334 30.300 -0.006 0.000 0.980 166 R HN 0.370 nan 8.270 nan 0.000 0.497 167 V N -0.823 119.087 119.914 -0.007 0.000 3.186 167 V HA -0.086 4.033 4.120 -0.000 0.000 0.270 167 V C 1.578 177.667 176.094 -0.009 0.000 1.149 167 V CA 1.067 63.363 62.300 -0.008 0.000 1.160 167 V CB -0.582 31.236 31.823 -0.008 0.000 0.758 167 V HN 0.114 nan 8.190 nan 0.000 0.516 168 L N 0.457 121.675 121.223 -0.008 0.000 2.131 168 L HA 0.121 4.460 4.340 -0.000 0.000 0.206 168 L C 2.714 179.579 176.870 -0.009 0.000 1.087 168 L CA 2.074 56.909 54.840 -0.008 0.000 0.767 168 L CB -0.788 41.266 42.059 -0.007 0.000 0.917 168 L HN 0.393 nan 8.230 nan 0.000 0.441 169 R N -1.423 119.072 120.500 -0.008 0.000 2.073 169 R HA -0.137 4.202 4.340 -0.000 0.000 0.229 169 R C 2.490 178.784 176.300 -0.010 0.000 1.120 169 R CA 1.414 57.509 56.100 -0.009 0.000 0.967 169 R CB -0.350 29.945 30.300 -0.008 0.000 0.862 169 R HN 0.372 nan 8.270 nan 0.000 0.436 170 S N 0.581 116.275 115.700 -0.009 0.000 2.377 170 S HA -0.214 4.256 4.470 -0.000 0.000 0.224 170 S C 1.969 176.562 174.600 -0.012 0.000 1.042 170 S CA 1.884 60.078 58.200 -0.010 0.000 1.086 170 S CB -0.397 62.798 63.200 -0.010 0.000 0.995 170 S HN 0.397 nan 8.310 nan 0.000 0.428 171 I N 1.395 121.958 120.570 -0.012 0.000 2.069 171 I HA -0.190 3.980 4.170 -0.000 0.000 0.237 171 I C 2.465 178.572 176.117 -0.015 0.000 1.053 171 I CA 1.264 62.555 61.300 -0.015 0.000 1.311 171 I CB -0.523 37.468 38.000 -0.015 0.000 1.030 171 I HN 0.352 nan 8.210 nan 0.000 0.398 172 L N 0.669 121.884 121.223 -0.014 0.000 2.197 172 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 172 L C 2.452 179.313 176.870 -0.014 0.000 1.095 172 L CA 1.946 56.777 54.840 -0.014 0.000 0.764 172 L CB -1.152 40.900 42.059 -0.012 0.000 0.897 172 L HN 0.366 nan 8.230 nan 0.000 0.436 173 E N -1.353 118.838 120.200 -0.013 0.000 2.230 173 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 173 E C 1.818 178.409 176.600 -0.015 0.000 0.987 173 E CA 0.560 56.952 56.400 -0.013 0.000 0.841 173 E CB -0.191 29.502 29.700 -0.012 0.000 0.783 173 E HN 0.644 nan 8.360 nan 0.000 0.481 174 N N 0.523 119.214 118.700 -0.016 0.000 2.171 174 N HA -0.054 4.686 4.740 -0.000 0.000 0.184 174 N C 1.629 177.127 175.510 -0.020 0.000 1.021 174 N CA 0.329 53.369 53.050 -0.017 0.000 0.854 174 N CB 0.121 38.597 38.487 -0.018 0.000 0.994 174 N HN 0.053 nan 8.380 nan 0.000 0.426 175 L N 0.327 121.538 121.223 -0.020 0.000 2.622 175 L HA 0.019 4.359 4.340 -0.000 0.000 0.233 175 L C 2.209 179.066 176.870 -0.021 0.000 1.156 175 L CA 0.344 55.171 54.840 -0.022 0.000 0.866 175 L CB -0.197 41.848 42.059 -0.023 0.000 0.980 175 L HN 0.260 nan 8.230 nan 0.000 0.448 176 R N -0.372 120.116 120.500 -0.019 0.000 2.335 176 R HA 0.004 4.344 4.340 -0.000 0.000 0.210 176 R C 2.113 178.402 176.300 -0.019 0.000 0.892 176 R CA 0.791 56.880 56.100 -0.019 0.000 1.048 176 R CB 0.418 30.708 30.300 -0.016 0.000 1.067 176 R HN 0.303 nan 8.270 nan 0.000 0.524 177 S N -0.462 115.227 115.700 -0.019 0.000 2.483 177 S HA 0.119 4.589 4.470 -0.000 0.000 0.221 177 S C 1.519 176.106 174.600 -0.022 0.000 1.030 177 S CA -0.203 57.985 58.200 -0.020 0.000 0.925 177 S CB 0.280 63.469 63.200 -0.018 0.000 0.795 177 S HN 0.086 nan 8.310 nan 0.000 0.511 178 K N 1.819 122.205 120.400 -0.023 0.000 1.991 178 K HA 0.202 4.522 4.320 -0.000 0.000 0.207 178 K C 1.994 178.577 176.600 -0.028 0.000 1.045 178 K CA 1.179 57.450 56.287 -0.026 0.000 0.937 178 K CB -0.718 31.766 32.500 -0.027 0.000 0.720 178 K HN 0.408 nan 8.250 nan 0.000 0.438 179 I N 1.877 122.431 120.570 -0.027 0.000 2.479 179 I HA -0.302 3.868 4.170 -0.000 0.000 0.258 179 I C 2.579 178.679 176.117 -0.028 0.000 1.165 179 I CA 1.024 62.308 61.300 -0.028 0.000 1.422 179 I CB -0.203 37.781 38.000 -0.025 0.000 1.087 179 I HN 0.232 nan 8.210 nan 0.000 0.441 180 Q N 0.791 120.575 119.800 -0.027 0.000 1.990 180 Q HA -0.208 4.132 4.340 -0.000 0.000 0.200 180 Q C 2.203 178.183 176.000 -0.032 0.000 0.980 180 Q CA 1.511 57.298 55.803 -0.027 0.000 0.832 180 Q CB -0.282 28.442 28.738 -0.025 0.000 0.897 180 Q HN 0.474 nan 8.270 nan 0.000 0.427 181 K N 0.595 120.975 120.400 -0.032 0.000 1.991 181 K HA -0.122 4.198 4.320 -0.000 0.000 0.212 181 K C 2.284 178.859 176.600 -0.042 0.000 1.049 181 K CA 1.037 57.302 56.287 -0.037 0.000 0.932 181 K CB -0.273 32.206 32.500 -0.035 0.000 0.717 181 K HN 0.121 nan 8.250 nan 0.000 0.441 182 L N 0.767 121.966 121.223 -0.040 0.000 2.137 182 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 182 L C 2.474 179.317 176.870 -0.044 0.000 1.085 182 L CA 1.510 56.325 54.840 -0.042 0.000 0.760 182 L CB -0.368 41.668 42.059 -0.038 0.000 0.893 182 L HN 0.366 nan 8.230 nan 0.000 0.434 183 E N -0.228 119.947 120.200 -0.041 0.000 2.152 183 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 183 E C 2.232 178.802 176.600 -0.050 0.000 0.983 183 E CA 1.148 57.523 56.400 -0.041 0.000 0.818 183 E CB 0.130 29.809 29.700 -0.035 0.000 0.758 183 E HN 0.487 nan 8.360 nan 0.000 0.467 184 S N -0.386 115.282 115.700 -0.053 0.000 2.406 184 S HA -0.063 4.406 4.470 -0.000 0.000 0.224 184 S C 1.481 176.029 174.600 -0.086 0.000 1.030 184 S CA 0.883 59.044 58.200 -0.064 0.000 0.958 184 S CB -0.161 63.004 63.200 -0.057 0.000 0.811 184 S HN 0.114 nan 8.310 nan 0.000 0.489 185 D N 2.013 122.364 120.400 -0.081 0.000 2.084 185 D HA -0.030 4.610 4.640 -0.000 0.000 0.194 185 D C 2.053 178.289 176.300 -0.107 0.000 0.990 185 D CA 1.223 55.164 54.000 -0.098 0.000 0.826 185 D CB -0.708 40.047 40.800 -0.075 0.000 0.971 185 D HN 0.263 nan 8.370 nan 0.000 0.453 186 V N 0.486 120.353 119.914 -0.079 0.000 2.546 186 V HA -0.219 3.901 4.120 -0.000 0.000 0.254 186 V C 2.224 178.270 176.094 -0.080 0.000 1.076 186 V CA 1.727 63.985 62.300 -0.070 0.000 1.087 186 V CB -0.370 31.422 31.823 -0.052 0.000 0.674 186 V HN 0.145 nan 8.190 nan 0.000 0.470 187 S N -0.439 115.208 115.700 -0.089 0.000 2.406 187 S HA 0.077 4.546 4.470 -0.000 0.000 0.224 187 S C 2.181 176.700 174.600 -0.135 0.000 1.030 187 S CA 0.920 59.067 58.200 -0.089 0.000 0.958 187 S CB -0.128 63.028 63.200 -0.073 0.000 0.811 187 S HN 0.635 nan 8.310 nan 0.000 0.489 188 A N 1.824 124.528 122.820 -0.193 0.000 1.835 188 A HA -0.177 4.142 4.320 -0.000 0.000 0.215 188 A C 2.106 179.411 177.584 -0.465 0.000 1.199 188 A CA 1.922 53.755 52.037 -0.340 0.000 0.615 188 A CB -1.033 17.738 19.000 -0.381 0.000 0.838 188 A HN 0.400 nan 8.150 nan 0.000 0.444 189 Q N -1.109 118.468 119.800 -0.372 0.000 2.152 189 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 189 Q C 1.884 177.842 176.000 -0.070 0.000 0.985 189 Q CA 2.361 58.035 55.803 -0.216 0.000 0.863 189 Q CB -0.482 28.209 28.738 -0.080 0.000 0.904 189 Q HN 0.550 nan 8.270 nan 0.000 0.422 190 M N -0.119 119.433 119.600 -0.080 0.000 2.213 190 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 190 M C 1.652 177.946 176.300 -0.009 0.000 1.062 190 M CA 1.589 56.870 55.300 -0.032 0.000 1.105 190 M CB -0.160 32.415 32.600 -0.041 0.000 1.385 190 M HN 0.200 nan 8.290 nan 0.000 0.417 191 E N -0.918 119.261 120.200 -0.035 0.000 2.033 191 E HA -0.145 4.205 4.350 -0.000 0.000 0.189 191 E C 1.977 178.650 176.600 0.121 0.000 0.979 191 E CA 1.148 57.556 56.400 0.014 0.000 0.802 191 E CB -0.406 29.279 29.700 -0.024 0.000 0.763 191 E HN 0.503 nan 8.360 nan 0.000 0.449 192 Y N 0.386 120.677 120.300 -0.015 0.000 2.219 192 Y HA -0.250 4.300 4.550 -0.000 0.000 0.283 192 Y C 2.461 178.353 175.900 -0.014 0.000 1.191 192 Y CA 0.552 58.643 58.100 -0.016 0.000 1.199 192 Y CB -1.061 37.388 38.460 -0.019 0.000 0.972 192 Y HN 0.160 nan 8.280 nan 0.000 0.527 193 C N -0.132 119.260 119.300 0.154 0.000 2.578 193 C HA 0.068 4.528 4.460 -0.000 0.000 0.285 193 C C 2.208 177.227 174.990 0.048 0.000 1.297 193 C CA -0.208 58.857 59.018 0.077 0.000 1.690 193 C CB -1.439 26.333 27.740 0.053 0.000 1.773 193 C HN 0.390 nan 8.230 nan 0.000 0.594 194 R N 0.139 120.672 120.500 0.054 0.000 2.240 194 R HA 0.008 4.348 4.340 -0.000 0.000 0.203 194 R C 0.250 176.565 176.300 0.025 0.000 1.011 194 R CA 0.743 56.863 56.100 0.033 0.000 1.007 194 R CB 0.005 30.325 30.300 0.033 0.000 0.911 194 R HN 0.355 nan 8.270 nan 0.000 0.468 195 T N 2.847 117.417 114.554 0.027 0.000 2.809 195 T HA 0.302 4.652 4.350 -0.000 0.000 0.284 195 T C -2.324 172.378 174.700 0.003 0.000 0.992 195 T CA -1.298 60.808 62.100 0.010 0.000 0.957 195 T CB 2.464 71.333 68.868 0.002 0.000 0.942 195 T HN 0.033 nan 8.240 nan 0.000 0.439 196 P HA 0.377 nan 4.420 nan 0.000 0.276 196 P C -0.178 177.113 177.300 -0.015 0.000 1.252 196 P CA -0.565 62.532 63.100 -0.006 0.000 0.802 196 P CB 0.490 32.188 31.700 -0.004 0.000 1.035 197 C N -0.224 119.067 119.300 -0.016 0.000 2.539 197 C HA 0.775 5.235 4.460 -0.000 0.000 0.392 197 C C 0.636 175.615 174.990 -0.018 0.000 1.269 197 C CA -0.305 58.700 59.018 -0.022 0.000 2.250 197 C CB -0.125 27.602 27.740 -0.022 0.000 2.584 197 C HN 0.724 nan 8.230 nan 0.000 0.589 198 T N 0.146 114.688 114.554 -0.021 0.000 2.907 198 T HA 0.791 5.141 4.350 -0.000 0.000 0.292 198 T C -0.479 174.210 174.700 -0.019 0.000 1.043 198 T CA -0.419 61.670 62.100 -0.018 0.000 1.003 198 T CB 1.238 70.096 68.868 -0.017 0.000 1.084 198 T HN 1.912 nan 8.240 nan 0.000 0.483 199 V N -1.477 118.428 119.914 -0.016 0.000 3.078 199 V HA 0.906 5.025 4.120 -0.000 0.000 0.311 199 V C -0.503 175.583 176.094 -0.014 0.000 1.138 199 V CA -0.951 61.339 62.300 -0.017 0.000 1.007 199 V CB 2.054 33.868 31.823 -0.015 0.000 1.045 199 V HN 0.983 nan 8.190 nan 0.000 0.432 200 S N 1.108 116.799 115.700 -0.014 0.000 2.259 200 S HA 0.336 4.806 4.470 -0.000 0.000 0.181 200 S C -0.457 174.142 174.600 -0.002 0.000 1.589 200 S CA -0.354 57.842 58.200 -0.007 0.000 1.234 200 S CB 0.499 63.695 63.200 -0.008 0.000 1.119 200 S HN 0.893 nan 8.310 nan 0.000 0.458 201 c N 3.880 122.481 118.600 0.002 0.000 2.145 201 c HA 0.303 4.873 4.570 -0.000 0.000 0.374 201 c C 0.810 174.908 174.090 0.014 0.000 1.035 201 c CA -1.490 54.846 56.329 0.011 0.000 1.431 201 c CB -1.813 40.701 42.510 0.007 0.000 1.789 201 c HN 0.639 nan 8.230 nan 0.000 0.483 202 N N 2.940 121.657 118.700 0.028 0.000 2.440 202 N HA 0.141 4.881 4.740 -0.000 0.000 0.265 202 N C 0.143 175.657 175.510 0.007 0.000 1.239 202 N CA 0.340 53.403 53.050 0.022 0.000 0.909 202 N CB 0.774 39.283 38.487 0.037 0.000 1.066 202 N HN 0.599 nan 8.380 nan 0.000 0.474 203 I N 3.586 124.152 120.570 -0.006 0.000 2.648 203 I HA 0.054 4.224 4.170 -0.000 0.000 0.284 203 I C -1.654 174.445 176.117 -0.031 0.000 1.153 203 I CA -1.337 59.950 61.300 -0.021 0.000 1.426 203 I CB -0.084 37.913 38.000 -0.005 0.000 1.381 203 I HN 0.185 nan 8.210 nan 0.000 0.571 204 P HA 0.104 nan 4.420 nan 0.000 0.275 204 P C 0.846 178.164 177.300 0.030 0.000 1.227 204 P CA -0.431 62.645 63.100 -0.040 0.000 0.781 204 P CB 0.999 32.641 31.700 -0.097 0.000 0.906 205 V N 2.591 122.517 119.914 0.020 0.000 2.233 205 V HA -0.155 3.965 4.120 -0.000 0.000 0.247 205 V C 1.486 177.600 176.094 0.033 0.000 1.050 205 V CA 1.426 63.736 62.300 0.018 0.000 1.010 205 V CB -0.538 31.287 31.823 0.003 0.000 0.637 205 V HN 0.427 nan 8.190 nan 0.000 0.444 206 V N 0.176 120.120 119.914 0.050 0.000 2.872 206 V HA 0.352 4.472 4.120 -0.000 0.000 0.307 206 V C 0.173 176.282 176.094 0.025 0.000 1.072 206 V CA 1.162 63.474 62.300 0.021 0.000 1.148 206 V CB 1.388 33.206 31.823 -0.009 0.000 0.954 206 V HN 0.571 nan 8.190 nan 0.000 0.490 207 S N 2.948 118.626 115.700 -0.036 0.000 2.615 207 S HA 0.914 5.384 4.470 -0.000 0.000 0.269 207 S C -0.462 174.087 174.600 -0.086 0.000 1.161 207 S CA 0.102 58.270 58.200 -0.053 0.000 0.817 207 S CB 1.580 64.766 63.200 -0.023 0.000 1.131 207 S HN 1.604 nan 8.310 nan 0.000 0.467 208 G N 1.251 109.993 108.800 -0.096 0.000 2.561 208 G HA2 0.378 4.338 3.960 -0.000 0.000 0.310 208 G HA3 0.378 4.338 3.960 -0.000 0.000 0.310 208 G C -0.533 174.313 174.900 -0.090 0.000 1.292 208 G CA -0.455 44.592 45.100 -0.088 0.000 0.811 208 G HN 0.516 nan 8.290 nan 0.000 0.482 209 K N 0.027 120.388 120.400 -0.065 0.000 2.155 209 K HA 0.110 4.430 4.320 -0.000 0.000 0.203 209 K C 0.604 177.154 176.600 -0.083 0.000 1.052 209 K CA 1.765 58.016 56.287 -0.060 0.000 0.948 209 K CB -0.009 32.485 32.500 -0.009 0.000 0.728 209 K HN 0.706 nan 8.250 nan 0.000 0.448 210 E N -2.894 117.261 120.200 -0.076 0.000 2.357 210 E HA 0.166 4.516 4.350 -0.000 0.000 0.264 210 E C 0.523 177.069 176.600 -0.090 0.000 1.164 210 E CA -0.570 55.785 56.400 -0.076 0.000 0.893 210 E CB -0.228 29.440 29.700 -0.053 0.000 1.619 210 E HN -0.168 nan 8.360 nan 0.000 0.464 211 c N -0.141 118.413 118.600 -0.077 0.000 2.446 211 c HA -0.022 4.548 4.570 -0.000 0.000 0.279 211 c C 2.269 176.279 174.090 -0.133 0.000 1.366 211 c CA 1.136 57.395 56.329 -0.116 0.000 1.763 211 c CB -0.877 41.605 42.510 -0.046 0.000 1.929 211 c HN 0.874 nan 8.230 nan 0.000 0.509 212 E N 2.031 122.164 120.200 -0.112 0.000 2.051 212 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 212 E C 1.993 178.575 176.600 -0.030 0.000 0.991 212 E CA 1.792 58.141 56.400 -0.085 0.000 0.799 212 E CB -0.478 29.183 29.700 -0.064 0.000 0.748 212 E HN 0.671 nan 8.360 nan 0.000 0.449 213 E N -0.274 119.919 120.200 -0.011 0.000 2.153 213 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 213 E C 2.085 178.624 176.600 -0.102 0.000 0.988 213 E CA 1.243 57.627 56.400 -0.027 0.000 0.811 213 E CB -0.142 29.549 29.700 -0.016 0.000 0.746 213 E HN 0.427 nan 8.360 nan 0.000 0.466 214 I N 0.535 121.004 120.570 -0.168 0.000 2.439 214 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 214 I C 2.418 178.380 176.117 -0.259 0.000 1.139 214 I CA 0.317 61.453 61.300 -0.273 0.000 1.438 214 I CB -0.093 37.620 38.000 -0.479 0.000 1.085 214 I HN 0.244 nan 8.210 nan 0.000 0.427 215 I N 0.981 121.431 120.570 -0.201 0.000 2.439 215 I HA -0.196 3.973 4.170 -0.000 0.000 0.251 215 I C 2.499 178.552 176.117 -0.106 0.000 1.139 215 I CA 1.562 62.775 61.300 -0.146 0.000 1.438 215 I CB -0.375 37.560 38.000 -0.108 0.000 1.085 215 I HN 0.013 nan 8.210 nan 0.000 0.427 216 R N 0.303 120.745 120.500 -0.096 0.000 2.115 216 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 216 R C 1.651 177.903 176.300 -0.080 0.000 1.100 216 R CA 1.023 57.076 56.100 -0.078 0.000 0.980 216 R CB -0.121 30.136 30.300 -0.071 0.000 0.875 216 R HN 0.294 nan 8.270 nan 0.000 0.445 217 K N -0.654 119.689 120.400 -0.095 0.000 2.522 217 K HA 0.101 4.421 4.320 -0.000 0.000 0.194 217 K C 0.590 177.142 176.600 -0.080 0.000 1.026 217 K CA 0.536 56.772 56.287 -0.085 0.000 1.119 217 K CB 0.903 33.348 32.500 -0.092 0.000 0.856 217 K HN 0.390 nan 8.250 nan 0.000 0.513 218 G N 0.715 109.467 108.800 -0.081 0.000 2.195 218 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.224 218 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.224 218 G C 0.402 175.264 174.900 -0.063 0.000 0.990 218 G CA -0.363 44.700 45.100 -0.062 0.000 0.639 218 G HN 0.412 nan 8.290 nan 0.000 0.514 219 G N 1.125 109.853 108.800 -0.120 0.000 2.588 219 G HA2 0.473 4.433 3.960 -0.000 0.000 0.297 219 G HA3 0.473 4.433 3.960 -0.000 0.000 0.297 219 G C 0.893 175.754 174.900 -0.064 0.000 0.874 219 G CA 0.795 45.818 45.100 -0.127 0.000 1.607 219 G HN 0.799 nan 8.290 nan 0.000 0.486 220 E N 1.166 121.369 120.200 0.006 0.000 2.190 220 E HA -0.054 4.295 4.350 -0.000 0.000 0.191 220 E C 0.973 177.605 176.600 0.053 0.000 0.978 220 E CA 0.555 56.964 56.400 0.015 0.000 0.839 220 E CB -0.139 29.566 29.700 0.008 0.000 0.787 220 E HN 0.415 nan 8.360 nan 0.000 0.473 221 T N -0.002 114.602 114.554 0.083 0.000 2.845 221 T HA 0.357 4.707 4.350 -0.000 0.000 0.288 221 T C 0.057 174.829 174.700 0.120 0.000 0.980 221 T CA -0.817 61.333 62.100 0.084 0.000 1.071 221 T CB 1.701 70.591 68.868 0.036 0.000 0.941 221 T HN -0.078 nan 8.240 nan 0.000 0.487 222 S N 3.286 119.042 115.700 0.094 0.000 2.510 222 S HA 0.389 4.859 4.470 -0.000 0.000 0.279 222 S C 0.318 174.844 174.600 -0.124 0.000 1.284 222 S CA -0.529 57.679 58.200 0.014 0.000 1.059 222 S CB -0.269 63.014 63.200 0.139 0.000 0.901 222 S HN 0.948 nan 8.310 nan 0.000 0.491 223 E N 2.271 122.152 120.200 -0.530 0.000 2.299 223 E HA 0.252 4.601 4.350 -0.000 0.000 0.260 223 E C -1.142 175.040 176.600 -0.695 0.000 1.288 223 E CA -1.001 55.095 56.400 -0.505 0.000 0.904 223 E CB 0.558 30.131 29.700 -0.211 0.000 1.562 223 E HN 0.432 nan 8.360 nan 0.000 0.462 224 M N 1.518 120.929 119.600 -0.314 0.000 2.200 224 M HA 0.348 4.828 4.480 -0.000 0.000 0.355 224 M C -1.724 174.334 176.300 -0.404 0.000 1.283 224 M CA -0.023 55.163 55.300 -0.190 0.000 1.124 224 M CB 0.084 32.673 32.600 -0.017 0.000 1.625 224 M HN 0.587 nan 8.290 nan 0.000 0.463 225 Y N 3.120 123.384 120.300 -0.059 0.000 2.605 225 Y HA 0.560 5.110 4.550 -0.000 0.000 0.343 225 Y C -0.922 174.949 175.900 -0.048 0.000 1.036 225 Y CA -0.908 57.155 58.100 -0.061 0.000 1.065 225 Y CB 1.602 40.012 38.460 -0.084 0.000 1.288 225 Y HN 0.595 nan 8.280 nan 0.000 0.481 226 L N 3.922 125.226 121.223 0.135 0.000 2.317 226 L HA 0.714 5.054 4.340 -0.000 0.000 0.281 226 L C -0.773 176.071 176.870 -0.044 0.000 1.024 226 L CA -0.722 54.133 54.840 0.024 0.000 0.810 226 L CB 0.814 42.881 42.059 0.014 0.000 1.240 226 L HN 0.529 nan 8.230 nan 0.000 0.427 227 I N 1.341 121.804 120.570 -0.178 0.000 2.934 227 I HA 0.641 4.811 4.170 -0.000 0.000 0.306 227 I C -1.078 174.805 176.117 -0.390 0.000 1.110 227 I CA -0.763 60.376 61.300 -0.269 0.000 1.019 227 I CB 2.165 39.981 38.000 -0.307 0.000 1.227 227 I HN 0.745 nan 8.210 nan 0.000 0.434 228 Q N 4.775 124.411 119.800 -0.273 0.000 3.412 228 Q HA 0.367 4.707 4.340 -0.000 0.000 0.219 228 Q C -2.403 173.513 176.000 -0.139 0.000 0.913 228 Q CA -1.508 54.167 55.803 -0.213 0.000 0.722 228 Q CB 1.840 30.509 28.738 -0.115 0.000 1.385 228 Q HN 0.566 nan 8.270 nan 0.000 0.461 229 P HA -0.001 nan 4.420 nan 0.000 0.251 229 P C -0.674 176.615 177.300 -0.017 0.000 1.251 229 P CA 0.875 63.940 63.100 -0.058 0.000 0.763 229 P CB 0.138 31.819 31.700 -0.032 0.000 1.067 230 D N -1.342 119.046 120.400 -0.020 0.000 2.747 230 D HA 0.043 4.683 4.640 -0.000 0.000 0.218 230 D C 0.480 176.779 176.300 -0.001 0.000 1.230 230 D CA -0.480 53.521 54.000 0.001 0.000 0.774 230 D CB 0.531 41.344 40.800 0.022 0.000 1.667 230 D HN -0.244 nan 8.370 nan 0.000 0.499 231 S N 1.520 117.220 115.700 0.001 0.000 2.727 231 S HA 0.059 4.529 4.470 -0.000 0.000 0.226 231 S C 1.099 175.704 174.600 0.009 0.000 0.963 231 S CA 0.646 58.847 58.200 0.000 0.000 0.950 231 S CB -0.056 63.143 63.200 -0.001 0.000 0.779 231 S HN 0.283 nan 8.310 nan 0.000 0.532 232 S N -0.291 115.419 115.700 0.016 0.000 2.733 232 S HA 0.356 4.826 4.470 -0.000 0.000 0.247 232 S C -0.144 174.477 174.600 0.035 0.000 1.043 232 S CA -0.229 57.985 58.200 0.023 0.000 1.066 232 S CB 0.554 63.768 63.200 0.023 0.000 1.045 232 S HN 0.438 nan 8.310 nan 0.000 0.586 233 V N 3.000 122.938 119.914 0.041 0.000 2.448 233 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 233 V C -0.233 175.902 176.094 0.069 0.000 1.025 233 V CA -0.962 61.380 62.300 0.071 0.000 0.859 233 V CB 1.364 33.252 31.823 0.110 0.000 0.988 233 V HN 0.336 nan 8.190 nan 0.000 0.431 234 K N 7.888 128.337 120.400 0.082 0.000 2.437 234 K HA 0.123 4.443 4.320 -0.000 0.000 0.277 234 K C -2.294 174.363 176.600 0.095 0.000 1.073 234 K CA -0.820 55.512 56.287 0.074 0.000 1.105 234 K CB 0.386 32.931 32.500 0.074 0.000 0.881 234 K HN 0.505 nan 8.250 nan 0.000 0.475 235 P HA -0.094 nan 4.420 nan 0.000 0.261 235 P C -1.329 176.000 177.300 0.049 0.000 1.173 235 P CA 0.573 63.648 63.100 -0.041 0.000 0.760 235 P CB -0.004 31.671 31.700 -0.043 0.000 0.783 236 Y N 0.510 120.807 120.300 -0.005 0.000 2.524 236 Y HA 0.639 5.189 4.550 -0.000 0.000 0.344 236 Y C 0.314 176.204 175.900 -0.016 0.000 1.012 236 Y CA -1.707 56.383 58.100 -0.016 0.000 1.068 236 Y CB 1.344 39.788 38.460 -0.026 0.000 1.249 236 Y HN 0.132 nan 8.280 nan 0.000 0.468 237 R N 1.558 122.178 120.500 0.200 0.000 2.641 237 R HA 0.623 4.962 4.340 -0.000 0.000 0.269 237 R C -1.120 175.263 176.300 0.138 0.000 1.074 237 R CA -0.710 55.452 56.100 0.103 0.000 1.133 237 R CB 1.462 31.777 30.300 0.026 0.000 1.029 237 R HN 0.672 nan 8.270 nan 0.000 0.488 238 V N 2.008 121.981 119.914 0.099 0.000 3.236 238 V HA 0.218 4.337 4.120 -0.000 0.000 0.287 238 V C -2.001 174.201 176.094 0.180 0.000 1.491 238 V CA -0.835 61.543 62.300 0.130 0.000 1.037 238 V CB 2.226 34.185 31.823 0.228 0.000 1.160 238 V HN 0.722 nan 8.190 nan 0.000 0.453 239 Y N 3.760 124.154 120.300 0.156 0.000 2.330 239 Y HA 0.682 5.232 4.550 -0.000 0.000 0.336 239 Y C 0.044 176.091 175.900 0.245 0.000 1.036 239 Y CA -0.176 58.043 58.100 0.198 0.000 1.125 239 Y CB 1.292 39.897 38.460 0.242 0.000 1.194 239 Y HN 0.801 nan 8.280 nan 0.000 0.469 240 c N 5.126 123.649 118.600 -0.130 0.000 2.376 240 c HA 0.316 4.886 4.570 -0.000 0.000 0.335 240 c C -0.511 173.583 174.090 0.007 0.000 1.229 240 c CA -0.759 55.601 56.329 0.052 0.000 1.867 240 c CB 0.827 43.400 42.510 0.105 0.000 2.319 240 c HN 0.752 nan 8.230 nan 0.000 0.515 241 D N 2.969 123.501 120.400 0.220 0.000 2.392 241 D HA 0.346 4.986 4.640 -0.000 0.000 0.228 241 D C 0.306 176.746 176.300 0.233 0.000 1.074 241 D CA -0.339 53.822 54.000 0.268 0.000 0.838 241 D CB 0.862 41.854 40.800 0.320 0.000 1.067 241 D HN 0.331 nan 8.370 nan 0.000 0.511 242 M N 2.810 122.504 119.600 0.157 0.000 2.383 242 M HA 0.164 4.644 4.480 -0.000 0.000 0.247 242 M C 0.324 176.698 176.300 0.124 0.000 1.117 242 M CA 0.084 55.451 55.300 0.112 0.000 0.995 242 M CB -0.550 32.089 32.600 0.065 0.000 1.480 242 M HN 0.225 nan 8.290 nan 0.000 0.485 243 N N 0.025 118.817 118.700 0.154 0.000 2.564 243 N HA 0.035 4.775 4.740 -0.000 0.000 0.202 243 N C 0.053 175.647 175.510 0.140 0.000 1.052 243 N CA 0.488 53.613 53.050 0.125 0.000 0.872 243 N CB 0.157 38.706 38.487 0.103 0.000 1.303 243 N HN 0.066 nan 8.380 nan 0.000 0.440 244 T N 2.506 117.155 114.554 0.160 0.000 2.784 244 T HA 0.042 4.391 4.350 -0.000 0.000 0.291 244 T C -0.494 174.361 174.700 0.259 0.000 0.942 244 T CA 0.175 62.346 62.100 0.117 0.000 1.161 244 T CB -0.133 68.718 68.868 -0.029 0.000 0.885 244 T HN 0.203 nan 8.240 nan 0.000 0.534 245 E N 3.946 124.262 120.200 0.193 0.000 2.452 245 E HA -0.308 4.042 4.350 -0.000 0.000 0.155 245 E C 0.417 177.193 176.600 0.293 0.000 1.746 245 E CA -0.069 56.482 56.400 0.252 0.000 0.636 245 E CB -1.104 28.783 29.700 0.311 0.000 1.069 245 E HN 0.778 nan 8.360 nan 0.000 0.335 246 N N -1.381 117.416 118.700 0.161 0.000 2.815 246 N HA -0.265 4.475 4.740 -0.000 0.000 0.247 246 N C 0.741 176.285 175.510 0.057 0.000 1.030 246 N CA 1.594 54.696 53.050 0.086 0.000 0.881 246 N CB -1.375 37.141 38.487 0.047 0.000 1.134 246 N HN 0.917 nan 8.380 nan 0.000 0.582 247 G N -0.797 108.096 108.800 0.156 0.000 2.633 247 G HA2 0.094 4.054 3.960 -0.000 0.000 0.263 247 G HA3 0.094 4.054 3.960 -0.000 0.000 0.263 247 G C 0.869 175.695 174.900 -0.123 0.000 1.310 247 G CA 1.261 46.439 45.100 0.130 0.000 0.914 247 G HN 1.415 nan 8.290 nan 0.000 0.569 248 G N -2.743 106.001 108.800 -0.093 0.000 2.159 248 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.256 248 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.256 248 G C 0.429 175.189 174.900 -0.233 0.000 0.977 248 G CA 1.000 45.978 45.100 -0.203 0.000 0.652 248 G HN 1.430 nan 8.290 nan 0.000 0.531 249 W N 1.257 122.566 121.300 0.015 0.000 2.304 249 W HA 0.537 5.197 4.660 -0.000 0.000 0.313 249 W C 0.569 177.118 176.519 0.050 0.000 1.323 249 W CA -0.136 57.224 57.345 0.026 0.000 1.223 249 W CB 0.901 30.377 29.460 0.028 0.000 1.237 249 W HN 0.029 nan 8.180 nan 0.000 0.535 250 T N 3.504 118.242 114.554 0.307 0.000 2.762 250 T HA 0.219 4.569 4.350 -0.000 0.000 0.303 250 T C 0.030 174.883 174.700 0.255 0.000 0.977 250 T CA -0.683 61.557 62.100 0.233 0.000 0.961 250 T CB 0.305 69.268 68.868 0.159 0.000 0.944 250 T HN 0.071 nan 8.240 nan 0.000 0.481 251 V N 5.187 125.270 119.914 0.282 0.000 2.485 251 V HA 0.057 4.177 4.120 -0.000 0.000 0.287 251 V C 1.062 177.228 176.094 0.119 0.000 1.022 251 V CA 0.071 62.489 62.300 0.198 0.000 1.067 251 V CB 0.396 32.373 31.823 0.256 0.000 0.967 251 V HN 0.766 nan 8.190 nan 0.000 0.479 252 I N 2.739 123.278 120.570 -0.052 0.000 2.927 252 I HA 0.165 4.335 4.170 -0.000 0.000 0.268 252 I C 0.801 176.661 176.117 -0.428 0.000 1.153 252 I CA 1.066 62.250 61.300 -0.193 0.000 1.459 252 I CB 0.166 38.070 38.000 -0.159 0.000 1.149 252 I HN 0.690 nan 8.210 nan 0.000 0.443 253 Q N 0.812 120.411 119.800 -0.334 0.000 2.340 253 Q HA 0.324 4.664 4.340 -0.000 0.000 0.276 253 Q C -1.834 174.022 176.000 -0.240 0.000 1.048 253 Q CA -0.505 55.175 55.803 -0.205 0.000 0.832 253 Q CB 2.183 31.087 28.738 0.277 0.000 1.373 253 Q HN 0.181 nan 8.270 nan 0.000 0.409 254 N N 1.621 120.195 118.700 -0.211 0.000 2.406 254 N HA 0.473 5.213 4.740 -0.000 0.000 0.283 254 N C -1.881 173.614 175.510 -0.026 0.000 1.074 254 N CA -0.372 52.589 53.050 -0.148 0.000 0.916 254 N CB 1.235 39.583 38.487 -0.232 0.000 1.639 254 N HN 0.427 nan 8.380 nan 0.000 0.485 255 R N 2.215 122.690 120.500 -0.041 0.000 2.513 255 R HA 0.360 4.700 4.340 -0.000 0.000 0.301 255 R C -0.067 176.248 176.300 0.025 0.000 0.968 255 R CA -0.383 55.723 56.100 0.011 0.000 0.872 255 R CB 1.331 31.647 30.300 0.028 0.000 1.177 255 R HN 0.912 nan 8.270 nan 0.000 0.444 256 Q N -0.353 119.442 119.800 -0.007 0.000 2.181 256 Q HA 0.142 4.482 4.340 -0.000 0.000 0.244 256 Q C -0.681 175.260 176.000 -0.099 0.000 0.745 256 Q CA -0.069 55.709 55.803 -0.041 0.000 0.934 256 Q CB 0.861 29.560 28.738 -0.065 0.000 1.220 256 Q HN 0.527 nan 8.270 nan 0.000 0.478 257 D N -0.281 119.947 120.400 -0.287 0.000 2.867 257 D HA 0.444 5.084 4.640 -0.000 0.000 0.308 257 D C 0.000 175.732 176.300 -0.947 0.000 1.202 257 D CA -0.383 53.381 54.000 -0.393 0.000 1.035 257 D CB 0.376 41.130 40.800 -0.077 0.000 1.427 257 D HN 0.042 nan 8.370 nan 0.000 0.570 258 G N -1.146 107.339 108.800 -0.526 0.000 3.936 258 G HA2 0.250 4.210 3.960 -0.000 0.000 0.296 258 G HA3 0.250 4.210 3.960 -0.000 0.000 0.296 258 G C 0.725 175.568 174.900 -0.094 0.000 1.121 258 G CA 0.188 45.046 45.100 -0.403 0.000 0.899 258 G HN 0.449 nan 8.290 nan 0.000 0.542 259 S N -0.777 114.880 115.700 -0.070 0.000 2.507 259 S HA 0.114 4.584 4.470 -0.000 0.000 0.235 259 S C 0.593 175.221 174.600 0.046 0.000 0.988 259 S CA 0.274 58.475 58.200 0.002 0.000 0.944 259 S CB 0.123 63.326 63.200 0.006 0.000 0.762 259 S HN 0.060 nan 8.310 nan 0.000 0.526 260 V N 1.849 121.826 119.914 0.105 0.000 2.686 260 V HA 0.402 4.522 4.120 -0.000 0.000 0.306 260 V C -0.986 175.208 176.094 0.167 0.000 1.065 260 V CA -1.121 61.251 62.300 0.121 0.000 0.894 260 V CB 1.762 33.673 31.823 0.147 0.000 1.004 260 V HN 0.204 nan 8.190 nan 0.000 0.424 261 D N 2.421 122.836 120.400 0.025 0.000 2.371 261 D HA 0.216 4.856 4.640 -0.000 0.000 0.256 261 D C 0.148 176.380 176.300 -0.113 0.000 1.193 261 D CA 0.199 54.208 54.000 0.014 0.000 0.881 261 D CB 0.769 41.532 40.800 -0.063 0.000 1.143 261 D HN 0.376 nan 8.370 nan 0.000 0.473 262 F N 1.555 121.512 119.950 0.012 0.000 2.727 262 F HA 0.288 4.815 4.527 -0.000 0.000 0.302 262 F C 1.858 177.698 175.800 0.068 0.000 1.097 262 F CA -0.185 57.852 58.000 0.061 0.000 1.330 262 F CB 0.631 39.776 39.000 0.242 0.000 1.084 262 F HN 0.461 nan 8.300 nan 0.000 0.578 263 G N 2.174 111.073 108.800 0.165 0.000 2.915 263 G HA2 0.381 4.341 3.960 -0.000 0.000 0.298 263 G HA3 0.381 4.341 3.960 -0.000 0.000 0.298 263 G C 0.174 175.203 174.900 0.215 0.000 0.837 263 G CA -0.386 44.855 45.100 0.234 0.000 1.752 263 G HN 0.067 nan 8.290 nan 0.000 0.526 264 R N 1.126 121.746 120.500 0.200 0.000 2.919 264 R HA 0.439 4.779 4.340 -0.000 0.000 0.260 264 R C -0.122 176.232 176.300 0.091 0.000 1.067 264 R CA -0.976 55.156 56.100 0.052 0.000 1.003 264 R CB 2.132 32.172 30.300 -0.433 0.000 1.192 264 R HN 0.268 nan 8.270 nan 0.000 0.488 265 K N 0.388 120.737 120.400 -0.084 0.000 2.136 265 K HA 0.003 4.322 4.320 -0.000 0.000 0.237 265 K C 1.028 177.724 176.600 0.160 0.000 1.048 265 K CA -0.366 55.823 56.287 -0.163 0.000 0.880 265 K CB 0.547 32.952 32.500 -0.158 0.000 1.105 265 K HN 0.539 nan 8.250 nan 0.000 0.507 266 W N 1.528 122.837 121.300 0.015 0.000 2.321 266 W HA -0.282 4.377 4.660 -0.001 0.000 0.306 266 W C 1.271 177.896 176.519 0.177 0.000 1.217 266 W CA 2.280 59.711 57.345 0.143 0.000 1.257 266 W CB -0.185 29.334 29.460 0.097 0.000 1.145 266 W HN 0.735 nan 8.180 nan 0.000 0.509 267 D N -0.421 120.130 120.400 0.251 0.000 2.084 267 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 267 D C -0.763 175.575 176.300 0.064 0.000 0.990 267 D CA 1.956 56.041 54.000 0.141 0.000 0.826 267 D CB -1.232 39.660 40.800 0.153 0.000 0.971 267 D HN -0.005 nan 8.370 nan 0.000 0.453 268 P HA -0.130 nan 4.420 nan 0.000 0.219 268 P C 0.615 178.023 177.300 0.180 0.000 1.146 268 P CA 1.032 64.181 63.100 0.081 0.000 0.808 268 P CB -0.096 31.560 31.700 -0.073 0.000 0.779 269 Y N -0.477 119.889 120.300 0.110 0.000 2.544 269 Y HA 0.003 4.553 4.550 -0.000 0.000 0.286 269 Y C 2.337 178.131 175.900 -0.177 0.000 1.141 269 Y CA 0.943 59.078 58.100 0.058 0.000 1.299 269 Y CB -0.205 38.201 38.460 -0.090 0.000 1.030 269 Y HN -0.103 nan 8.280 nan 0.000 0.543 270 K N -0.368 119.950 120.400 -0.136 0.000 2.044 270 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 270 K C 1.761 178.286 176.600 -0.126 0.000 1.045 270 K CA 1.048 57.186 56.287 -0.249 0.000 0.951 270 K CB 0.138 32.544 32.500 -0.158 0.000 0.738 270 K HN 0.103 nan 8.250 nan 0.000 0.443 271 Q N 0.046 119.818 119.800 -0.047 0.000 2.187 271 Q HA 0.119 4.459 4.340 -0.000 0.000 0.199 271 Q C 0.735 176.686 176.000 -0.082 0.000 0.957 271 Q CA 1.098 56.872 55.803 -0.049 0.000 0.857 271 Q CB 0.283 29.018 28.738 -0.005 0.000 0.929 271 Q HN 0.526 nan 8.270 nan 0.000 0.453 272 G N 0.966 109.743 108.800 -0.039 0.000 2.587 272 G HA2 0.091 4.051 3.960 -0.000 0.000 0.686 272 G HA3 0.091 4.051 3.960 -0.000 0.000 0.686 272 G C -0.882 173.987 174.900 -0.051 0.000 1.236 272 G CA -0.481 44.536 45.100 -0.138 0.000 0.820 272 G HN 0.242 nan 8.290 nan 0.000 0.645 273 F N -1.410 118.505 119.950 -0.058 0.000 2.773 273 F HA 0.925 5.452 4.527 0.000 0.000 0.314 273 F C 0.679 176.432 175.800 -0.078 0.000 1.160 273 F CA -0.124 57.807 58.000 -0.115 0.000 0.920 273 F CB 0.930 39.800 39.000 -0.217 0.000 1.323 273 F HN 2.555 nan 8.300 nan 0.000 0.457 274 G N 1.241 110.170 108.800 0.215 0.000 2.582 274 G HA2 0.012 3.972 3.960 -0.000 0.000 0.222 274 G HA3 0.012 3.972 3.960 -0.000 0.000 0.222 274 G C -2.001 172.940 174.900 0.068 0.000 1.311 274 G CA -0.749 44.442 45.100 0.152 0.000 0.915 274 G HN 0.995 nan 8.290 nan 0.000 0.528 275 N N 0.282 119.033 118.700 0.086 0.000 2.417 275 N HA 0.406 5.145 4.740 -0.000 0.000 0.274 275 N C 1.507 176.998 175.510 -0.031 0.000 0.987 275 N CA -0.073 52.985 53.050 0.014 0.000 0.912 275 N CB 1.920 40.425 38.487 0.030 0.000 1.177 275 N HN 0.416 nan 8.380 nan 0.000 0.490 276 V N 1.055 120.828 119.914 -0.234 0.000 2.295 276 V HA -0.049 4.071 4.120 -0.000 0.000 0.246 276 V C 1.035 177.088 176.094 -0.069 0.000 1.049 276 V CA 1.785 63.818 62.300 -0.444 0.000 1.024 276 V CB -0.531 31.074 31.823 -0.363 0.000 0.648 276 V HN 0.848 nan 8.190 nan 0.000 0.447 277 A N -1.089 121.726 122.820 -0.008 0.000 2.566 277 A HA 0.664 4.984 4.320 -0.000 0.000 0.290 277 A C -0.410 177.187 177.584 0.022 0.000 1.071 277 A CA 0.193 52.259 52.037 0.048 0.000 0.658 277 A CB 1.374 20.488 19.000 0.191 0.000 1.285 277 A HN 0.319 nan 8.150 nan 0.000 0.427 278 T N -0.991 113.572 114.554 0.015 0.000 2.906 278 T HA 0.648 4.997 4.350 -0.000 0.000 0.295 278 T C -0.381 174.302 174.700 -0.028 0.000 1.075 278 T CA -0.742 61.352 62.100 -0.009 0.000 1.005 278 T CB 0.997 69.855 68.868 -0.018 0.000 1.136 278 T HN 0.661 nan 8.240 nan 0.000 0.498 279 N N 0.964 119.632 118.700 -0.054 0.000 2.441 279 N HA 0.235 4.975 4.740 -0.000 0.000 0.251 279 N C 0.549 175.982 175.510 -0.127 0.000 1.242 279 N CA -0.000 52.984 53.050 -0.109 0.000 0.898 279 N CB 0.336 38.763 38.487 -0.100 0.000 1.100 279 N HN 0.709 nan 8.380 nan 0.000 0.443 280 T N 0.351 114.774 114.554 -0.217 0.000 3.330 280 T HA 0.026 4.376 4.350 -0.000 0.000 0.249 280 T C -0.846 173.764 174.700 -0.151 0.000 0.980 280 T CA -0.470 61.522 62.100 -0.181 0.000 0.920 280 T CB -1.305 67.416 68.868 -0.246 0.000 1.065 280 T HN 0.759 nan 8.240 nan 0.000 0.588 281 D N 0.884 121.210 120.400 -0.123 0.000 5.702 281 D HA -0.136 4.503 4.640 -0.000 0.000 0.173 281 D C 1.067 177.319 176.300 -0.081 0.000 1.039 281 D CA 1.346 55.294 54.000 -0.086 0.000 1.083 281 D CB -1.128 39.639 40.800 -0.056 0.000 1.112 281 D HN 0.512 nan 8.370 nan 0.000 0.612 282 G N 1.619 110.378 108.800 -0.069 0.000 2.284 282 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.230 282 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.230 282 G C 0.105 174.972 174.900 -0.054 0.000 1.021 282 G CA 0.456 45.528 45.100 -0.046 0.000 0.619 282 G HN 0.793 nan 8.290 nan 0.000 0.510 283 K N 1.138 121.460 120.400 -0.130 0.000 2.138 283 K HA 0.388 4.708 4.320 -0.000 0.000 0.263 283 K C 0.705 177.194 176.600 -0.184 0.000 0.965 283 K CA -0.203 55.966 56.287 -0.196 0.000 0.868 283 K CB 1.029 33.179 32.500 -0.583 0.000 1.083 283 K HN 0.633 nan 8.250 nan 0.000 0.443 284 N N 1.038 119.733 118.700 -0.010 0.000 2.295 284 N HA 0.017 4.757 4.740 -0.000 0.000 0.221 284 N C -0.648 174.926 175.510 0.106 0.000 1.129 284 N CA -0.322 52.750 53.050 0.037 0.000 0.836 284 N CB -0.136 38.395 38.487 0.073 0.000 1.040 284 N HN 0.462 nan 8.380 nan 0.000 0.494 285 Y N -2.530 117.755 120.300 -0.026 0.000 2.581 285 Y HA 0.565 5.115 4.550 -0.000 0.000 0.345 285 Y C -0.800 175.084 175.900 -0.025 0.000 1.036 285 Y CA -1.998 56.077 58.100 -0.042 0.000 1.042 285 Y CB 0.629 39.047 38.460 -0.069 0.000 1.289 285 Y HN -0.141 nan 8.280 nan 0.000 0.471 286 c N 2.783 121.425 118.600 0.070 0.000 2.183 286 c HA 0.425 4.995 4.570 -0.000 0.000 0.409 286 c C 1.629 175.812 174.090 0.156 0.000 1.022 286 c CA 0.163 56.514 56.329 0.037 0.000 1.367 286 c CB -1.029 41.514 42.510 0.055 0.000 1.650 286 c HN 1.146 nan 8.230 nan 0.000 0.499 287 G N 1.806 110.664 108.800 0.098 0.000 2.813 287 G HA2 0.152 4.112 3.960 -0.000 0.000 0.209 287 G HA3 0.152 4.112 3.960 -0.000 0.000 0.209 287 G C 0.391 175.483 174.900 0.320 0.000 1.150 287 G CA 0.258 45.515 45.100 0.262 0.000 0.785 287 G HN 0.632 nan 8.290 nan 0.000 0.535 288 L N 2.145 123.471 121.223 0.171 0.000 2.296 288 L HA 0.381 4.720 4.340 -0.000 0.000 0.286 288 L C -2.098 174.722 176.870 -0.083 0.000 1.023 288 L CA -2.290 52.575 54.840 0.042 0.000 0.812 288 L CB 2.635 44.688 42.059 -0.010 0.000 1.223 288 L HN -0.096 nan 8.230 nan 0.000 0.421 289 P HA 0.191 nan 4.420 nan 0.000 0.278 289 P C -0.411 176.792 177.300 -0.162 0.000 1.238 289 P CA -0.161 62.596 63.100 -0.571 0.000 0.794 289 P CB 1.764 32.817 31.700 -1.078 0.000 0.955 290 G N 1.660 110.465 108.800 0.009 0.000 2.671 290 G HA2 0.349 4.309 3.960 -0.000 0.000 0.275 290 G HA3 0.349 4.309 3.960 -0.000 0.000 0.275 290 G C -0.836 174.177 174.900 0.188 0.000 1.368 290 G CA -0.638 44.510 45.100 0.079 0.000 1.044 290 G HN 0.472 nan 8.290 nan 0.000 0.543 291 E N -0.273 120.052 120.200 0.209 0.000 2.197 291 E HA 0.498 4.848 4.350 -0.000 0.000 0.281 291 E C -1.325 175.513 176.600 0.398 0.000 0.995 291 E CA -0.249 56.321 56.400 0.284 0.000 0.808 291 E CB 1.640 31.532 29.700 0.321 0.000 1.093 291 E HN 0.546 nan 8.360 nan 0.000 0.394 292 Y N -0.498 119.945 120.300 0.237 0.000 2.750 292 Y HA 0.476 5.026 4.550 -0.000 0.000 0.335 292 Y C -1.922 174.022 175.900 0.074 0.000 1.252 292 Y CA -1.378 56.731 58.100 0.016 0.000 1.064 292 Y CB 1.314 39.732 38.460 -0.069 0.000 1.321 292 Y HN 0.604 nan 8.280 nan 0.000 0.451 293 W N 4.474 125.535 121.300 -0.399 0.000 2.533 293 W HA 0.469 5.129 4.660 -0.000 0.000 0.291 293 W C -1.802 174.543 176.519 -0.291 0.000 1.013 293 W CA -1.012 56.094 57.345 -0.399 0.000 1.436 293 W CB 1.530 30.555 29.460 -0.725 0.000 1.291 293 W HN 0.805 nan 8.180 nan 0.000 0.396 294 L N 5.352 126.398 121.223 -0.295 0.000 2.640 294 L HA 0.199 4.539 4.340 -0.000 0.000 0.280 294 L C 1.336 177.876 176.870 -0.550 0.000 1.229 294 L CA 1.389 56.058 54.840 -0.284 0.000 0.919 294 L CB 0.184 42.153 42.059 -0.151 0.000 1.168 294 L HN 0.537 nan 8.230 nan 0.000 0.496 295 G N 4.184 112.769 108.800 -0.359 0.000 2.669 295 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.227 295 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.227 295 G C 0.773 175.466 174.900 -0.345 0.000 1.210 295 G CA 0.558 45.492 45.100 -0.277 0.000 0.855 295 G HN 0.986 nan 8.290 nan 0.000 0.551 296 N N 0.185 118.684 118.700 -0.334 0.000 2.142 296 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 296 N C 1.610 176.887 175.510 -0.388 0.000 1.023 296 N CA 0.869 53.574 53.050 -0.576 0.000 0.852 296 N CB 0.040 37.662 38.487 -1.441 0.000 0.998 296 N HN 0.540 nan 8.380 nan 0.000 0.424 297 D N 1.214 121.477 120.400 -0.228 0.000 2.116 297 D HA -0.155 4.484 4.640 -0.000 0.000 0.193 297 D C 1.637 177.907 176.300 -0.049 0.000 0.998 297 D CA 1.277 55.280 54.000 0.004 0.000 0.836 297 D CB -0.047 40.769 40.800 0.026 0.000 0.951 297 D HN 0.271 nan 8.370 nan 0.000 0.449 298 K N 0.124 120.430 120.400 -0.156 0.000 2.147 298 K HA -0.028 4.291 4.320 -0.000 0.000 0.205 298 K C 2.257 178.803 176.600 -0.092 0.000 1.049 298 K CA 0.524 56.709 56.287 -0.169 0.000 0.936 298 K CB 0.119 32.348 32.500 -0.452 0.000 0.722 298 K HN 0.230 nan 8.250 nan 0.000 0.446 299 I N 0.168 120.652 120.570 -0.143 0.000 2.500 299 I HA -0.195 3.975 4.170 -0.000 0.000 0.252 299 I C 2.560 178.646 176.117 -0.053 0.000 1.142 299 I CA 0.565 61.806 61.300 -0.098 0.000 1.451 299 I CB -0.163 37.739 38.000 -0.163 0.000 1.093 299 I HN 0.126 nan 8.210 nan 0.000 0.430 300 S N 0.560 116.246 115.700 -0.023 0.000 2.338 300 S HA -0.255 4.215 4.470 -0.000 0.000 0.218 300 S C 2.122 176.721 174.600 -0.000 0.000 1.032 300 S CA 1.539 59.751 58.200 0.019 0.000 0.999 300 S CB -0.299 62.989 63.200 0.147 0.000 0.905 300 S HN 0.395 nan 8.310 nan 0.000 0.439 301 Q N 0.491 120.306 119.800 0.026 0.000 2.112 301 Q HA -0.143 4.197 4.340 -0.000 0.000 0.206 301 Q C 2.277 178.291 176.000 0.024 0.000 0.987 301 Q CA 1.681 57.504 55.803 0.033 0.000 0.858 301 Q CB -0.594 28.179 28.738 0.057 0.000 0.905 301 Q HN 0.644 nan 8.270 nan 0.000 0.420 302 L N 0.651 121.892 121.223 0.030 0.000 2.083 302 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 302 L C 2.497 179.359 176.870 -0.013 0.000 1.083 302 L CA 1.888 56.747 54.840 0.031 0.000 0.752 302 L CB -0.334 41.764 42.059 0.066 0.000 0.899 302 L HN 0.423 nan 8.230 nan 0.000 0.433 303 T N -4.206 110.310 114.554 -0.063 0.000 3.067 303 T HA -0.078 4.272 4.350 -0.000 0.000 0.261 303 T C 1.609 176.251 174.700 -0.097 0.000 1.110 303 T CA 0.206 62.230 62.100 -0.127 0.000 1.113 303 T CB -0.158 68.507 68.868 -0.339 0.000 0.917 303 T HN 0.239 nan 8.240 nan 0.000 0.499 304 R N 0.106 120.570 120.500 -0.060 0.000 2.568 304 R HA 0.431 4.771 4.340 -0.000 0.000 0.288 304 R C 1.111 177.406 176.300 -0.009 0.000 1.077 304 R CA -0.139 55.941 56.100 -0.034 0.000 1.102 304 R CB -0.149 30.139 30.300 -0.021 0.000 1.278 304 R HN 0.427 nan 8.270 nan 0.000 0.560 305 M N -0.739 118.857 119.600 -0.007 0.000 2.465 305 M HA 0.184 4.664 4.480 -0.000 0.000 0.249 305 M C 0.655 176.966 176.300 0.019 0.000 1.130 305 M CA 0.126 55.432 55.300 0.009 0.000 1.067 305 M CB 1.208 33.812 32.600 0.008 0.000 1.394 305 M HN 0.308 nan 8.290 nan 0.000 0.483 306 G N 0.511 109.316 108.800 0.009 0.000 2.359 306 G HA2 0.100 4.060 3.960 -0.000 0.000 0.293 306 G HA3 0.100 4.060 3.960 -0.000 0.000 0.293 306 G C -3.130 171.784 174.900 0.023 0.000 1.300 306 G CA -1.210 43.908 45.100 0.030 0.000 0.888 306 G HN -0.077 nan 8.290 nan 0.000 0.541 307 P HA 0.302 nan 4.420 nan 0.000 0.264 307 P C -0.472 176.862 177.300 0.057 0.000 1.179 307 P CA 0.678 63.827 63.100 0.082 0.000 0.763 307 P CB 0.655 32.492 31.700 0.228 0.000 0.806 308 T N 1.863 116.434 114.554 0.027 0.000 2.991 308 T HA 0.305 4.655 4.350 -0.000 0.000 0.303 308 T C -0.278 174.497 174.700 0.125 0.000 1.015 308 T CA -0.747 61.391 62.100 0.063 0.000 1.007 308 T CB 1.353 70.249 68.868 0.047 0.000 1.034 308 T HN 0.450 nan 8.240 nan 0.000 0.446 309 E N 2.345 122.661 120.200 0.193 0.000 2.248 309 E HA 0.723 5.072 4.350 -0.000 0.000 0.272 309 E C -0.970 175.851 176.600 0.370 0.000 1.008 309 E CA -1.121 55.454 56.400 0.292 0.000 0.856 309 E CB 1.502 31.480 29.700 0.463 0.000 1.120 309 E HN 0.339 nan 8.360 nan 0.000 0.397 310 L N 2.772 124.146 121.223 0.252 0.000 2.362 310 L HA 0.458 4.798 4.340 -0.000 0.000 0.275 310 L C -1.727 174.989 176.870 -0.256 0.000 0.998 310 L CA -0.954 53.886 54.840 0.001 0.000 0.820 310 L CB 1.714 43.544 42.059 -0.381 0.000 1.270 310 L HN 0.695 nan 8.230 nan 0.000 0.415 311 L N 6.356 127.301 121.223 -0.464 0.000 2.325 311 L HA 0.670 5.010 4.340 -0.000 0.000 0.281 311 L C -1.341 175.238 176.870 -0.486 0.000 1.004 311 L CA -0.038 54.361 54.840 -0.734 0.000 0.823 311 L CB 1.243 42.455 42.059 -1.412 0.000 1.236 311 L HN 0.605 nan 8.230 nan 0.000 0.415 312 I N 4.778 125.135 120.570 -0.357 0.000 2.389 312 I HA 0.433 4.603 4.170 -0.000 0.000 0.288 312 I C -0.387 175.495 176.117 -0.393 0.000 0.999 312 I CA -0.406 60.705 61.300 -0.315 0.000 1.129 312 I CB 1.642 39.497 38.000 -0.243 0.000 1.288 312 I HN 0.665 nan 8.210 nan 0.000 0.444 313 E N 7.453 127.437 120.200 -0.361 0.000 2.320 313 E HA 0.806 5.156 4.350 -0.000 0.000 0.264 313 E C -0.816 175.592 176.600 -0.320 0.000 0.923 313 E CA -0.946 55.238 56.400 -0.360 0.000 0.796 313 E CB 2.823 32.338 29.700 -0.308 0.000 1.262 313 E HN 0.527 nan 8.360 nan 0.000 0.428 314 M N -0.464 118.942 119.600 -0.323 0.000 2.732 314 M HA 0.543 5.023 4.480 -0.000 0.000 0.272 314 M C -1.806 174.389 176.300 -0.175 0.000 1.203 314 M CA -0.845 54.328 55.300 -0.213 0.000 0.841 314 M CB 2.534 35.024 32.600 -0.183 0.000 1.685 314 M HN 0.512 nan 8.290 nan 0.000 0.492 315 E N 1.465 121.657 120.200 -0.013 0.000 2.343 315 E HA 0.439 4.789 4.350 -0.000 0.000 0.278 315 E C -1.917 174.808 176.600 0.208 0.000 0.910 315 E CA -0.631 55.812 56.400 0.072 0.000 0.757 315 E CB 2.365 32.041 29.700 -0.040 0.000 1.218 315 E HN 0.780 nan 8.360 nan 0.000 0.435 316 D N 1.745 122.356 120.400 0.352 0.000 2.466 316 D HA 0.088 4.728 4.640 -0.000 0.000 0.262 316 D C 0.039 176.440 176.300 0.169 0.000 1.177 316 D CA -0.504 53.697 54.000 0.336 0.000 1.035 316 D CB 0.227 41.132 40.800 0.175 0.000 1.105 316 D HN 0.577 nan 8.370 nan 0.000 0.551 317 W N -0.536 120.870 121.300 0.177 0.000 3.392 317 W HA 0.222 4.881 4.660 -0.000 0.000 0.277 317 W C 1.167 177.714 176.519 0.047 0.000 1.323 317 W CA -0.065 57.301 57.345 0.035 0.000 1.616 317 W CB -0.121 29.299 29.460 -0.066 0.000 1.056 317 W HN 0.334 nan 8.180 nan 0.000 0.745 318 K N -1.550 118.971 120.400 0.203 0.000 2.502 318 K HA 0.328 4.648 4.320 -0.000 0.000 0.211 318 K C 1.528 178.183 176.600 0.091 0.000 1.259 318 K CA 0.603 56.974 56.287 0.140 0.000 0.983 318 K CB 1.495 34.071 32.500 0.127 0.000 1.054 318 K HN 0.055 nan 8.250 nan 0.000 0.572 319 G N 1.467 110.316 108.800 0.081 0.000 2.480 319 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.193 319 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.193 319 G C -0.593 174.350 174.900 0.071 0.000 1.004 319 G CA -0.486 44.646 45.100 0.054 0.000 0.696 319 G HN 0.174 nan 8.290 nan 0.000 0.478 320 D N 2.069 122.549 120.400 0.133 0.000 2.458 320 D HA 0.490 5.130 4.640 -0.000 0.000 0.243 320 D C 0.565 176.951 176.300 0.142 0.000 1.146 320 D CA 0.690 54.793 54.000 0.173 0.000 0.877 320 D CB 0.939 41.925 40.800 0.310 0.000 1.176 320 D HN 0.405 nan 8.370 nan 0.000 0.461 321 K N 0.471 120.855 120.400 -0.026 0.000 2.281 321 K HA 0.737 5.057 4.320 -0.000 0.000 0.242 321 K C -0.746 175.613 176.600 -0.402 0.000 0.971 321 K CA -1.129 55.041 56.287 -0.196 0.000 0.834 321 K CB 2.270 34.674 32.500 -0.160 0.000 1.181 321 K HN 0.288 nan 8.250 nan 0.000 0.435 322 V N -1.328 118.210 119.914 -0.627 0.000 3.048 322 V HA 0.581 4.701 4.120 -0.000 0.000 0.303 322 V C -1.363 174.387 176.094 -0.574 0.000 1.214 322 V CA -1.137 60.742 62.300 -0.701 0.000 0.984 322 V CB 1.855 32.941 31.823 -1.228 0.000 1.054 322 V HN 0.598 nan 8.190 nan 0.000 0.430 323 K N 1.643 121.781 120.400 -0.438 0.000 2.280 323 K HA 1.004 5.324 4.320 -0.000 0.000 0.234 323 K C -0.507 175.883 176.600 -0.351 0.000 1.028 323 K CA -0.042 56.017 56.287 -0.381 0.000 0.882 323 K CB 2.086 34.419 32.500 -0.278 0.000 1.194 323 K HN 1.457 nan 8.250 nan 0.000 0.458 324 A N 1.320 123.969 122.820 -0.285 0.000 2.604 324 A HA 0.303 4.622 4.320 -0.000 0.000 0.285 324 A C -1.785 175.784 177.584 -0.025 0.000 1.095 324 A CA -0.538 51.429 52.037 -0.116 0.000 0.842 324 A CB 0.258 19.251 19.000 -0.012 0.000 1.385 324 A HN 0.588 nan 8.150 nan 0.000 0.404 325 H N 1.570 120.487 119.070 -0.256 0.000 2.458 325 H HA 0.628 5.184 4.556 -0.000 0.000 0.330 325 H C -1.801 173.413 175.328 -0.192 0.000 1.111 325 H CA -0.442 55.527 56.048 -0.132 0.000 1.245 325 H CB 0.966 30.634 29.762 -0.156 0.000 1.456 325 H HN 0.528 nan 8.280 nan 0.000 0.488 326 Y N 2.602 123.131 120.300 0.382 0.000 2.646 326 Y HA 0.212 4.762 4.550 -0.000 0.000 0.334 326 Y C 1.395 177.445 175.900 0.251 0.000 1.004 326 Y CA -0.527 57.720 58.100 0.245 0.000 1.301 326 Y CB 1.667 40.199 38.460 0.121 0.000 1.093 326 Y HN 0.891 nan 8.280 nan 0.000 0.530 327 G N 1.646 110.553 108.800 0.178 0.000 2.601 327 G HA2 0.102 4.062 3.960 -0.000 0.000 0.214 327 G HA3 0.102 4.062 3.960 -0.000 0.000 0.214 327 G C 0.621 175.392 174.900 -0.216 0.000 1.132 327 G CA 0.774 45.828 45.100 -0.077 0.000 0.761 327 G HN 0.762 nan 8.290 nan 0.000 0.550 328 G N -0.944 107.870 108.800 0.023 0.000 2.732 328 G HA2 0.509 4.469 3.960 -0.000 0.000 0.295 328 G HA3 0.509 4.469 3.960 -0.000 0.000 0.295 328 G C -1.951 173.077 174.900 0.213 0.000 1.456 328 G CA -0.689 44.423 45.100 0.020 0.000 1.050 328 G HN 0.216 nan 8.290 nan 0.000 0.525 329 F N 2.507 122.442 119.950 -0.026 0.000 2.651 329 F HA 0.730 5.257 4.527 -0.000 0.000 0.329 329 F C -0.491 175.280 175.800 -0.050 0.000 1.186 329 F CA -0.655 57.320 58.000 -0.041 0.000 1.046 329 F CB 2.044 41.029 39.000 -0.025 0.000 1.296 329 F HN 0.731 nan 8.300 nan 0.000 0.497 330 T N 3.080 117.274 114.554 -0.599 0.000 2.883 330 T HA 0.866 5.216 4.350 -0.000 0.000 0.296 330 T C -2.073 172.235 174.700 -0.653 0.000 1.117 330 T CA -0.698 61.049 62.100 -0.588 0.000 1.006 330 T CB 1.801 70.525 68.868 -0.240 0.000 1.191 330 T HN 0.619 nan 8.240 nan 0.000 0.508 331 V N 3.274 122.945 119.914 -0.405 0.000 2.577 331 V HA 0.384 4.504 4.120 -0.000 0.000 0.294 331 V C -0.341 175.761 176.094 0.014 0.000 1.052 331 V CA -0.998 61.202 62.300 -0.166 0.000 0.891 331 V CB 1.613 33.374 31.823 -0.103 0.000 1.017 331 V HN 0.952 nan 8.190 nan 0.000 0.436 332 Q N 2.538 122.386 119.800 0.080 0.000 2.651 332 Q HA 0.144 4.484 4.340 -0.000 0.000 0.224 332 Q C 0.466 176.538 176.000 0.121 0.000 1.094 332 Q CA 0.094 55.948 55.803 0.084 0.000 1.018 332 Q CB 0.485 29.277 28.738 0.089 0.000 1.292 332 Q HN 0.976 nan 8.270 nan 0.000 0.588 333 N N -1.044 117.675 118.700 0.032 0.000 2.322 333 N HA -0.052 4.688 4.740 -0.000 0.000 0.270 333 N C 0.687 175.963 175.510 -0.391 0.000 1.286 333 N CA -0.123 52.909 53.050 -0.030 0.000 0.948 333 N CB 0.313 38.790 38.487 -0.016 0.000 1.164 333 N HN 0.677 nan 8.380 nan 0.000 0.551 334 E N -1.131 118.729 120.200 -0.567 0.000 2.150 334 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 334 E C 1.608 178.010 176.600 -0.330 0.000 0.985 334 E CA 0.962 56.851 56.400 -0.852 0.000 0.814 334 E CB -0.331 29.208 29.700 -0.268 0.000 0.752 334 E HN 0.665 nan 8.360 nan 0.000 0.466 335 A N 1.004 123.715 122.820 -0.183 0.000 2.070 335 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 335 A C 1.449 178.955 177.584 -0.129 0.000 1.159 335 A CA 1.053 53.020 52.037 -0.117 0.000 0.656 335 A CB -0.143 18.817 19.000 -0.066 0.000 0.800 335 A HN 0.237 nan 8.150 nan 0.000 0.453 336 N N -0.138 118.486 118.700 -0.127 0.000 2.321 336 N HA 0.121 4.861 4.740 -0.000 0.000 0.242 336 N C -0.667 174.791 175.510 -0.086 0.000 1.141 336 N CA 0.070 53.077 53.050 -0.071 0.000 0.864 336 N CB 0.351 38.858 38.487 0.034 0.000 1.100 336 N HN 0.428 nan 8.380 nan 0.000 0.510 337 K N 0.168 120.467 120.400 -0.168 0.000 3.035 337 K HA -0.245 4.075 4.320 -0.000 0.000 0.262 337 K C -0.770 176.043 176.600 0.354 0.000 1.024 337 K CA 0.311 56.618 56.287 0.032 0.000 0.748 337 K CB -2.026 30.300 32.500 -0.289 0.000 1.247 337 K HN 0.256 nan 8.250 nan 0.000 0.482 338 Y N -2.079 118.406 120.300 0.308 0.000 3.978 338 Y HA -0.338 4.212 4.550 -0.000 0.000 0.219 338 Y C 0.953 177.161 175.900 0.513 0.000 1.153 338 Y CA 1.410 59.698 58.100 0.313 0.000 1.718 338 Y CB -2.309 36.249 38.460 0.163 0.000 1.541 338 Y HN 0.579 nan 8.280 nan 0.000 0.640 339 Q N 1.060 121.201 119.800 0.569 0.000 2.398 339 Q HA 0.101 4.441 4.340 -0.000 0.000 0.329 339 Q C 0.483 176.597 176.000 0.189 0.000 1.079 339 Q CA 0.291 56.403 55.803 0.515 0.000 1.041 339 Q CB 0.358 29.378 28.738 0.470 0.000 1.084 339 Q HN 0.629 nan 8.270 nan 0.000 0.386 340 I N 2.410 122.901 120.570 -0.132 0.000 2.934 340 I HA 0.453 4.623 4.170 -0.000 0.000 0.315 340 I C -0.714 175.250 176.117 -0.256 0.000 0.997 340 I CA -0.201 60.805 61.300 -0.490 0.000 1.184 340 I CB 1.602 38.762 38.000 -1.401 0.000 1.400 340 I HN 0.719 nan 8.210 nan 0.000 0.549 341 S N 4.226 119.809 115.700 -0.195 0.000 2.570 341 S HA 0.583 5.052 4.470 -0.000 0.000 0.286 341 S C -1.296 173.324 174.600 0.033 0.000 1.143 341 S CA -0.402 57.753 58.200 -0.075 0.000 0.921 341 S CB 0.905 64.070 63.200 -0.059 0.000 1.108 341 S HN 0.763 nan 8.310 nan 0.000 0.456 342 V N 1.850 121.810 119.914 0.076 0.000 3.206 342 V HA 0.868 4.988 4.120 -0.000 0.000 0.305 342 V C -0.976 175.245 176.094 0.212 0.000 1.257 342 V CA -0.771 61.643 62.300 0.191 0.000 1.057 342 V CB 1.782 33.709 31.823 0.173 0.000 1.075 342 V HN 1.144 nan 8.190 nan 0.000 0.443 343 N N -0.597 118.263 118.700 0.268 0.000 3.261 343 N HA 0.278 5.018 4.740 -0.000 0.000 0.248 343 N C -1.421 174.171 175.510 0.136 0.000 1.498 343 N CA -0.762 52.395 53.050 0.177 0.000 0.884 343 N CB 1.541 40.080 38.487 0.086 0.000 1.428 343 N HN 0.868 nan 8.380 nan 0.000 0.517 344 K N 0.073 120.512 120.400 0.064 0.000 5.393 344 K HA -0.269 4.051 4.320 -0.000 0.000 0.381 344 K C -1.557 175.021 176.600 -0.037 0.000 1.015 344 K CA 0.488 56.778 56.287 0.004 0.000 1.190 344 K CB -1.389 31.082 32.500 -0.049 0.000 1.752 344 K HN 0.576 nan 8.250 nan 0.000 0.409 345 Y N 1.839 122.020 120.300 -0.199 0.000 2.361 345 Y HA 0.460 5.010 4.550 -0.000 0.000 0.332 345 Y C 0.688 176.456 175.900 -0.219 0.000 1.101 345 Y CA -0.495 57.386 58.100 -0.364 0.000 1.137 345 Y CB 1.080 39.289 38.460 -0.418 0.000 1.207 345 Y HN 0.395 nan 8.280 nan 0.000 0.463 346 R N 2.443 122.278 120.500 -1.109 0.000 2.876 346 R HA 0.644 4.984 4.340 -0.000 0.000 0.096 346 R C -0.016 175.599 176.300 -1.142 0.000 0.685 346 R CA -0.617 54.976 56.100 -0.845 0.000 0.490 346 R CB -0.071 29.980 30.300 -0.415 0.000 0.464 346 R HN 1.021 nan 8.270 nan 0.000 0.332 347 G N 0.042 108.512 108.800 -0.549 0.000 2.939 347 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.278 347 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.278 347 G C 0.049 174.787 174.900 -0.269 0.000 1.487 347 G CA 0.206 45.069 45.100 -0.395 0.000 0.935 347 G HN 0.682 nan 8.290 nan 0.000 0.553 348 T N -3.665 110.776 114.554 -0.190 0.000 3.487 348 T HA 0.736 5.086 4.350 -0.000 0.000 0.287 348 T C 0.962 175.569 174.700 -0.156 0.000 1.004 348 T CA 0.704 62.736 62.100 -0.114 0.000 0.977 348 T CB 0.743 69.526 68.868 -0.142 0.000 1.180 348 T HN 2.038 nan 8.240 nan 0.000 0.490 349 A N 0.508 123.287 122.820 -0.069 0.000 2.312 349 A HA 0.832 5.152 4.320 -0.000 0.000 0.215 349 A C 1.217 179.040 177.584 0.398 0.000 1.256 349 A CA 0.078 52.061 52.037 -0.089 0.000 0.966 349 A CB 0.153 18.855 19.000 -0.496 0.000 1.053 349 A HN 1.704 nan 8.150 nan 0.000 0.510 350 G N 0.187 109.283 108.800 0.493 0.000 3.434 350 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 350 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 350 G C -0.465 174.661 174.900 0.378 0.000 1.099 350 G CA -0.158 45.197 45.100 0.424 0.000 0.931 350 G HN 0.536 nan 8.290 nan 0.000 0.520 351 N N 1.525 120.034 118.700 -0.318 0.000 2.814 351 N HA 0.307 5.047 4.740 -0.000 0.000 0.304 351 N C 1.791 177.289 175.510 -0.020 0.000 1.211 351 N CA 0.526 53.290 53.050 -0.476 0.000 1.158 351 N CB -0.050 37.703 38.487 -1.223 0.000 1.458 351 N HN 0.847 nan 8.380 nan 0.000 0.519 352 A N 3.234 126.151 122.820 0.162 0.000 1.873 352 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 352 A C 2.049 179.684 177.584 0.085 0.000 1.186 352 A CA 0.737 52.749 52.037 -0.040 0.000 0.616 352 A CB -0.308 18.392 19.000 -0.499 0.000 0.823 352 A HN 0.625 nan 8.150 nan 0.000 0.442 353 L N -1.368 120.010 121.223 0.258 0.000 2.079 353 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 353 L C 2.762 179.735 176.870 0.172 0.000 1.081 353 L CA 1.642 56.650 54.840 0.280 0.000 0.752 353 L CB -0.603 41.530 42.059 0.124 0.000 0.896 353 L HN 0.471 nan 8.230 nan 0.000 0.433 354 M N -1.009 118.700 119.600 0.181 0.000 2.556 354 M HA -0.022 4.458 4.480 -0.000 0.000 0.259 354 M C 0.664 176.964 176.300 -0.000 0.000 1.175 354 M CA 1.022 56.377 55.300 0.090 0.000 1.202 354 M CB 0.004 32.669 32.600 0.109 0.000 1.298 354 M HN 0.100 nan 8.290 nan 0.000 0.492 355 D N 1.044 121.420 120.400 -0.040 0.000 2.395 355 D HA 0.295 4.935 4.640 -0.000 0.000 0.226 355 D C 0.882 177.140 176.300 -0.071 0.000 1.146 355 D CA 0.299 54.262 54.000 -0.062 0.000 0.830 355 D CB -0.279 40.471 40.800 -0.083 0.000 0.958 355 D HN 0.433 nan 8.370 nan 0.000 0.501 356 G N 1.272 110.021 108.800 -0.085 0.000 2.740 356 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.250 356 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.250 356 G C 0.122 174.961 174.900 -0.101 0.000 1.358 356 G CA -0.381 44.648 45.100 -0.119 0.000 0.897 356 G HN 0.546 nan 8.290 nan 0.000 0.567 357 A N -0.310 122.444 122.820 -0.109 0.000 2.409 357 A HA 0.624 4.943 4.320 -0.000 0.000 0.267 357 A C 1.662 179.212 177.584 -0.058 0.000 1.127 357 A CA 1.129 53.113 52.037 -0.088 0.000 0.795 357 A CB 0.351 19.289 19.000 -0.104 0.000 1.061 357 A HN 2.303 nan 8.150 nan 0.000 0.502 358 S N 1.544 117.227 115.700 -0.028 0.000 2.595 358 S HA -0.141 4.328 4.470 -0.000 0.000 0.235 358 S C 1.000 175.593 174.600 -0.011 0.000 0.974 358 S CA 1.037 59.230 58.200 -0.012 0.000 0.942 358 S CB -0.319 62.891 63.200 0.017 0.000 0.766 358 S HN 0.857 nan 8.310 nan 0.000 0.536 359 Q N 1.127 120.914 119.800 -0.020 0.000 2.188 359 Q HA 0.399 4.739 4.340 -0.000 0.000 0.212 359 Q C -0.129 175.851 176.000 -0.034 0.000 0.846 359 Q CA -0.400 55.391 55.803 -0.020 0.000 0.989 359 Q CB -0.379 28.351 28.738 -0.014 0.000 1.114 359 Q HN 0.730 nan 8.270 nan 0.000 0.488 360 L N -2.024 119.172 121.223 -0.045 0.000 2.491 360 L HA 0.641 4.981 4.340 -0.000 0.000 0.267 360 L C -0.710 176.130 176.870 -0.050 0.000 0.971 360 L CA -1.215 53.594 54.840 -0.053 0.000 0.857 360 L CB 1.311 43.326 42.059 -0.073 0.000 1.226 360 L HN -0.101 nan 8.230 nan 0.000 0.408 361 M N 2.732 122.308 119.600 -0.041 0.000 2.198 361 M HA 0.722 5.202 4.480 -0.000 0.000 0.315 361 M C 1.043 177.318 176.300 -0.041 0.000 1.134 361 M CA 1.865 57.143 55.300 -0.037 0.000 1.171 361 M CB 0.827 33.409 32.600 -0.029 0.000 1.413 361 M HN 0.991 nan 8.290 nan 0.000 0.467 362 G N 2.602 111.380 108.800 -0.036 0.000 2.601 362 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.252 362 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.252 362 G C 0.407 175.281 174.900 -0.044 0.000 1.294 362 G CA 0.397 45.475 45.100 -0.037 0.000 0.912 362 G HN 0.839 nan 8.290 nan 0.000 0.574 363 E N 0.507 120.681 120.200 -0.043 0.000 2.171 363 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 363 E C 2.333 178.893 176.600 -0.067 0.000 0.997 363 E CA 1.129 57.500 56.400 -0.049 0.000 0.810 363 E CB -0.177 29.498 29.700 -0.042 0.000 0.738 363 E HN 0.431 nan 8.360 nan 0.000 0.467 364 N N 0.788 119.445 118.700 -0.072 0.000 2.192 364 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 364 N C 1.671 177.120 175.510 -0.102 0.000 1.013 364 N CA 0.917 53.911 53.050 -0.093 0.000 0.863 364 N CB -0.253 38.181 38.487 -0.088 0.000 0.990 364 N HN 0.218 nan 8.380 nan 0.000 0.430 365 R N 0.796 121.245 120.500 -0.085 0.000 2.055 365 R HA -0.059 4.281 4.340 -0.000 0.000 0.226 365 R C 2.016 178.260 176.300 -0.093 0.000 1.135 365 R CA 1.760 57.807 56.100 -0.088 0.000 0.959 365 R CB -0.516 29.742 30.300 -0.069 0.000 0.854 365 R HN 0.334 nan 8.270 nan 0.000 0.431 366 T N 0.173 114.681 114.554 -0.077 0.000 2.803 366 T HA -0.221 4.129 4.350 -0.000 0.000 0.269 366 T C 1.965 176.613 174.700 -0.086 0.000 1.052 366 T CA 1.698 63.754 62.100 -0.073 0.000 1.136 366 T CB -0.476 68.359 68.868 -0.054 0.000 0.864 366 T HN 0.518 nan 8.240 nan 0.000 0.467 367 M N 1.998 121.541 119.600 -0.094 0.000 2.686 367 M HA 0.165 4.645 4.480 -0.000 0.000 0.246 367 M C 1.304 177.527 176.300 -0.129 0.000 1.096 367 M CA 1.189 56.429 55.300 -0.100 0.000 1.076 367 M CB -0.628 31.905 32.600 -0.111 0.000 1.504 367 M HN 0.269 nan 8.290 nan 0.000 0.524 368 T N -1.317 113.142 114.554 -0.158 0.000 3.269 368 T HA 0.488 4.838 4.350 -0.000 0.000 0.269 368 T C -0.012 174.487 174.700 -0.336 0.000 0.993 368 T CA -0.571 61.399 62.100 -0.218 0.000 0.909 368 T CB -0.546 68.202 68.868 -0.200 0.000 1.115 368 T HN 0.384 nan 8.240 nan 0.000 0.543 369 I N 2.186 122.591 120.570 -0.275 0.000 2.321 369 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 369 I C 1.199 177.151 176.117 -0.276 0.000 0.998 369 I CA -1.049 60.096 61.300 -0.258 0.000 1.227 369 I CB 1.189 39.118 38.000 -0.118 0.000 1.368 369 I HN 0.275 nan 8.210 nan 0.000 0.466 370 H N 3.183 122.293 119.070 0.066 0.000 2.465 370 H HA 0.036 4.591 4.556 -0.000 0.000 0.289 370 H C 0.718 176.019 175.328 -0.045 0.000 1.022 370 H CA 0.208 56.293 56.048 0.061 0.000 1.340 370 H CB -0.064 29.761 29.762 0.105 0.000 1.437 370 H HN 0.517 nan 8.280 nan 0.000 0.539 371 N N 0.774 119.497 118.700 0.039 0.000 2.301 371 N HA -0.044 4.696 4.740 -0.000 0.000 0.267 371 N C 1.228 176.706 175.510 -0.053 0.000 1.304 371 N CA 1.428 54.461 53.050 -0.029 0.000 0.851 371 N CB 0.102 38.596 38.487 0.012 0.000 1.070 371 N HN 0.591 nan 8.380 nan 0.000 0.483 372 G N 2.579 111.324 108.800 -0.091 0.000 2.199 372 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.254 372 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.254 372 G C 0.111 174.920 174.900 -0.151 0.000 0.982 372 G CA 0.282 45.321 45.100 -0.102 0.000 0.632 372 G HN 0.527 nan 8.290 nan 0.000 0.529 373 M N 0.401 119.957 119.600 -0.074 0.000 2.241 373 M HA 0.604 5.084 4.480 -0.000 0.000 0.335 373 M C 0.893 177.315 176.300 0.204 0.000 1.122 373 M CA -0.916 54.381 55.300 -0.005 0.000 1.164 373 M CB -0.172 32.529 32.600 0.168 0.000 1.459 373 M HN -0.006 nan 8.290 nan 0.000 0.461 374 F N 0.798 120.949 119.950 0.334 0.000 2.299 374 F HA 0.357 4.884 4.527 -0.000 0.000 0.293 374 F C 0.198 176.331 175.800 0.554 0.000 1.252 374 F CA -0.547 57.715 58.000 0.436 0.000 1.160 374 F CB 0.103 39.289 39.000 0.310 0.000 1.405 374 F HN 0.344 nan 8.300 nan 0.000 0.517 375 F N -0.156 120.137 119.950 0.572 0.000 2.450 375 F HA 0.590 5.117 4.527 -0.000 0.000 0.332 375 F C -0.423 175.553 175.800 0.294 0.000 1.093 375 F CA -0.347 57.715 58.000 0.104 0.000 1.003 375 F CB 1.234 40.183 39.000 -0.086 0.000 1.151 375 F HN 0.245 nan 8.300 nan 0.000 0.474 376 S N 1.754 117.206 115.700 -0.414 0.000 2.546 376 S HA 0.690 5.160 4.470 -0.000 0.000 0.274 376 S C -0.961 173.510 174.600 -0.215 0.000 1.121 376 S CA -0.859 57.335 58.200 -0.009 0.000 0.887 376 S CB 1.949 65.239 63.200 0.150 0.000 1.094 376 S HN 0.737 nan 8.310 nan 0.000 0.474 377 T N -0.618 113.999 114.554 0.104 0.000 2.916 377 T HA 0.458 4.808 4.350 -0.000 0.000 0.292 377 T C 0.730 175.496 174.700 0.110 0.000 1.055 377 T CA -0.904 61.239 62.100 0.070 0.000 1.009 377 T CB 0.554 69.526 68.868 0.173 0.000 1.118 377 T HN 0.683 nan 8.240 nan 0.000 0.497 378 Y N 0.930 121.309 120.300 0.132 0.000 2.446 378 Y HA -0.085 4.465 4.550 -0.001 0.000 0.287 378 Y C 1.337 177.289 175.900 0.087 0.000 1.159 378 Y CA 1.526 59.683 58.100 0.094 0.000 1.297 378 Y CB -0.766 37.745 38.460 0.085 0.000 0.974 378 Y HN 0.692 nan 8.280 nan 0.000 0.557 379 D N -0.330 119.938 120.400 -0.219 0.000 2.395 379 D HA 0.132 4.772 4.640 -0.000 0.000 0.213 379 D C -0.115 176.168 176.300 -0.028 0.000 1.110 379 D CA -0.144 53.788 54.000 -0.113 0.000 0.835 379 D CB 0.019 40.658 40.800 -0.269 0.000 0.965 379 D HN 0.260 nan 8.370 nan 0.000 0.505 380 R N 0.941 121.456 120.500 0.025 0.000 2.531 380 R HA 0.238 4.578 4.340 -0.000 0.000 0.293 380 R C -1.996 174.330 176.300 0.042 0.000 1.124 380 R CA -0.481 55.607 56.100 -0.020 0.000 0.945 380 R CB 0.885 31.152 30.300 -0.053 0.000 1.195 380 R HN -0.214 nan 8.270 nan 0.000 0.433 381 D N 2.465 122.868 120.400 0.006 0.000 2.347 381 D HA 0.258 4.898 4.640 -0.000 0.000 0.235 381 D C -0.523 175.824 176.300 0.078 0.000 1.149 381 D CA 0.107 54.138 54.000 0.052 0.000 0.850 381 D CB 0.770 41.581 40.800 0.018 0.000 1.061 381 D HN 0.496 nan 8.370 nan 0.000 0.487 382 N N 2.928 121.730 118.700 0.170 0.000 2.232 382 N HA 0.056 4.796 4.740 -0.000 0.000 0.240 382 N C -0.670 175.050 175.510 0.350 0.000 1.307 382 N CA -0.313 52.897 53.050 0.267 0.000 0.859 382 N CB 0.561 39.241 38.487 0.321 0.000 1.260 382 N HN 0.522 nan 8.380 nan 0.000 0.501 383 D N -0.949 119.620 120.400 0.282 0.000 2.414 383 D HA 0.289 4.929 4.640 -0.000 0.000 0.251 383 D C 1.248 177.706 176.300 0.265 0.000 1.252 383 D CA -0.454 53.730 54.000 0.306 0.000 0.999 383 D CB 0.437 41.433 40.800 0.328 0.000 1.093 383 D HN -0.041 nan 8.370 nan 0.000 0.515 384 G N -1.361 107.588 108.800 0.248 0.000 3.814 384 G HA2 0.129 4.089 3.960 -0.000 0.000 0.293 384 G HA3 0.129 4.089 3.960 -0.000 0.000 0.293 384 G C -1.183 173.869 174.900 0.254 0.000 1.243 384 G CA -0.688 44.529 45.100 0.195 0.000 1.053 384 G HN 0.401 nan 8.290 nan 0.000 0.562 385 W N 3.008 124.341 121.300 0.055 0.000 2.406 385 W HA 0.526 5.186 4.660 0.000 0.000 0.308 385 W C 0.097 176.634 176.519 0.029 0.000 0.965 385 W CA -2.697 54.666 57.345 0.031 0.000 1.589 385 W CB 0.047 29.519 29.460 0.019 0.000 1.417 385 W HN 0.110 nan 8.180 nan 0.000 0.415 386 L N 4.068 125.421 121.223 0.216 0.000 2.500 386 L HA 0.637 4.977 4.340 -0.000 0.000 0.272 386 L C 0.076 176.911 176.870 -0.057 0.000 1.149 386 L CA 0.536 55.410 54.840 0.058 0.000 0.897 386 L CB 0.590 42.695 42.059 0.076 0.000 1.178 386 L HN 0.271 nan 8.230 nan 0.000 0.473 387 T N 0.954 115.411 114.554 -0.163 0.000 3.289 387 T HA 0.223 4.573 4.350 -0.000 0.000 0.370 387 T C 0.607 175.198 174.700 -0.181 0.000 1.546 387 T CA -0.034 61.939 62.100 -0.212 0.000 1.144 387 T CB 1.295 69.910 68.868 -0.422 0.000 1.379 387 T HN 0.816 nan 8.240 nan 0.000 0.478 388 S N 2.226 117.854 115.700 -0.120 0.000 2.561 388 S HA 0.087 4.557 4.470 -0.000 0.000 0.225 388 S C 0.536 175.073 174.600 -0.106 0.000 0.977 388 S CA 0.059 58.203 58.200 -0.093 0.000 0.926 388 S CB -0.079 63.087 63.200 -0.057 0.000 0.769 388 S HN 0.719 nan 8.310 nan 0.000 0.533 389 D N 3.736 124.048 120.400 -0.147 0.000 2.374 389 D HA 0.175 4.814 4.640 -0.000 0.000 0.240 389 D C -1.271 174.929 176.300 -0.168 0.000 1.229 389 D CA -2.120 51.796 54.000 -0.139 0.000 0.895 389 D CB 1.412 42.124 40.800 -0.147 0.000 1.046 389 D HN 0.116 nan 8.370 nan 0.000 0.498 390 P HA -0.160 nan 4.420 nan 0.000 0.222 390 P C 0.855 178.091 177.300 -0.107 0.000 1.142 390 P CA 0.810 63.853 63.100 -0.096 0.000 0.788 390 P CB 0.348 32.017 31.700 -0.051 0.000 0.767 391 R N -0.308 120.121 120.500 -0.119 0.000 2.246 391 R HA 0.125 4.465 4.340 -0.000 0.000 0.199 391 R C 1.002 177.187 176.300 -0.192 0.000 0.984 391 R CA 0.318 56.348 56.100 -0.118 0.000 1.015 391 R CB 0.051 30.315 30.300 -0.061 0.000 0.930 391 R HN 0.175 nan 8.270 nan 0.000 0.475 392 K N 1.884 122.095 120.400 -0.315 0.000 2.229 392 K HA 0.164 4.484 4.320 -0.000 0.000 0.247 392 K C -0.735 175.381 176.600 -0.806 0.000 1.117 392 K CA 0.076 55.983 56.287 -0.633 0.000 1.036 392 K CB 0.858 32.833 32.500 -0.875 0.000 1.654 392 K HN 0.014 nan 8.250 nan 0.000 0.405 393 Q N 0.612 120.214 119.800 -0.331 0.000 2.263 393 Q HA 0.147 4.487 4.340 -0.000 0.000 0.266 393 Q C 0.327 176.374 176.000 0.078 0.000 1.002 393 Q CA -0.619 55.123 55.803 -0.101 0.000 0.790 393 Q CB 1.609 30.304 28.738 -0.072 0.000 1.272 393 Q HN 0.534 nan 8.270 nan 0.000 0.435 394 c N 0.669 119.394 118.600 0.208 0.000 2.392 394 c HA -0.213 4.357 4.570 -0.000 0.000 0.276 394 c C 2.604 176.399 174.090 -0.491 0.000 1.212 394 c CA 1.822 58.069 56.329 -0.137 0.000 1.791 394 c CB -0.498 41.855 42.510 -0.261 0.000 2.063 394 c HN 0.929 nan 8.230 nan 0.000 0.481 395 S N -0.284 115.289 115.700 -0.211 0.000 2.371 395 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 395 S C 2.038 176.677 174.600 0.065 0.000 1.029 395 S CA 1.027 59.230 58.200 0.004 0.000 0.978 395 S CB -0.160 63.166 63.200 0.210 0.000 0.833 395 S HN 0.535 nan 8.310 nan 0.000 0.466 396 K N 1.287 121.706 120.400 0.032 0.000 2.020 396 K HA -0.039 4.280 4.320 -0.000 0.000 0.212 396 K C 1.006 177.521 176.600 -0.141 0.000 1.050 396 K CA 1.229 57.494 56.287 -0.038 0.000 0.929 396 K CB -0.531 31.896 32.500 -0.121 0.000 0.714 396 K HN 0.628 nan 8.250 nan 0.000 0.443 397 E N 0.107 120.204 120.200 -0.172 0.000 2.602 397 E HA 0.033 4.383 4.350 -0.000 0.000 0.255 397 E C 0.146 176.760 176.600 0.024 0.000 1.268 397 E CA -0.608 55.752 56.400 -0.067 0.000 1.007 397 E CB 0.453 30.152 29.700 -0.001 0.000 1.208 397 E HN 0.060 nan 8.360 nan 0.000 0.584 398 D N -0.892 119.570 120.400 0.102 0.000 2.531 398 D HA -0.256 4.383 4.640 -0.000 0.000 0.176 398 D C 1.036 177.414 176.300 0.130 0.000 1.217 398 D CA 1.781 55.834 54.000 0.087 0.000 1.125 398 D CB -1.104 39.644 40.800 -0.087 0.000 1.148 398 D HN 0.880 nan 8.370 nan 0.000 0.430 399 G N 0.447 109.331 108.800 0.141 0.000 2.212 399 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.267 399 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.267 399 G C 0.578 175.611 174.900 0.221 0.000 1.002 399 G CA 1.518 46.722 45.100 0.173 0.000 0.729 399 G HN 0.908 nan 8.290 nan 0.000 0.517 400 G N -1.598 107.371 108.800 0.283 0.000 3.140 400 G HA2 0.812 4.772 3.960 -0.000 0.000 0.271 400 G HA3 0.812 4.772 3.960 -0.000 0.000 0.271 400 G C 0.018 175.006 174.900 0.147 0.000 1.370 400 G CA -0.128 45.123 45.100 0.250 0.000 1.014 400 G HN 1.245 nan 8.290 nan 0.000 0.541 401 G N -0.743 107.927 108.800 -0.217 0.000 2.437 401 G HA2 0.553 4.513 3.960 -0.000 0.000 0.315 401 G HA3 0.553 4.513 3.960 -0.000 0.000 0.315 401 G C -1.133 173.058 174.900 -1.183 0.000 1.210 401 G CA -0.407 44.036 45.100 -1.093 0.000 0.943 401 G HN 0.563 nan 8.290 nan 0.000 0.471 402 W N 3.275 123.458 121.300 -1.861 0.000 2.926 402 W HA 0.315 4.975 4.660 -0.001 0.000 0.361 402 W C -1.377 174.274 176.519 -1.446 0.000 1.195 402 W CA -1.256 55.062 57.345 -1.712 0.000 1.177 402 W CB 1.102 29.709 29.460 -1.422 0.000 1.453 402 W HN 0.415 nan 8.180 nan 0.000 0.571 403 W N 4.475 125.091 121.300 -1.139 0.000 1.864 403 W HA 0.177 4.837 4.660 0.000 0.000 0.425 403 W C -0.799 175.678 176.519 -0.070 0.000 0.791 403 W CA -0.322 56.720 57.345 -0.506 0.000 1.650 403 W CB -1.013 28.165 29.460 -0.470 0.000 1.791 403 W HN 0.047 nan 8.180 nan 0.000 0.266 404 Y N 1.633 122.113 120.300 0.300 0.000 2.326 404 Y HA -0.011 4.539 4.550 -0.000 0.000 0.333 404 Y C 1.307 177.381 175.900 0.290 0.000 1.240 404 Y CA 0.220 58.557 58.100 0.396 0.000 1.365 404 Y CB 0.646 39.267 38.460 0.269 0.000 1.289 404 Y HN 0.218 nan 8.280 nan 0.000 0.548 405 N N 1.222 120.169 118.700 0.413 0.000 2.471 405 N HA 0.082 4.822 4.740 -0.000 0.000 0.270 405 N C -0.701 174.875 175.510 0.110 0.000 1.490 405 N CA -0.255 52.919 53.050 0.207 0.000 0.850 405 N CB 0.153 38.698 38.487 0.097 0.000 1.411 405 N HN 0.650 nan 8.380 nan 0.000 0.488 406 R N -0.439 120.129 120.500 0.114 0.000 3.281 406 R HA -0.162 4.178 4.340 -0.000 0.000 0.271 406 R C -0.914 175.242 176.300 -0.241 0.000 1.099 406 R CA 0.899 56.933 56.100 -0.110 0.000 0.732 406 R CB -1.968 28.275 30.300 -0.094 0.000 1.269 406 R HN 0.445 nan 8.270 nan 0.000 0.412 407 c N -1.378 117.119 118.600 -0.171 0.000 2.646 407 c HA 0.349 4.919 4.570 -0.000 0.000 0.428 407 c C 0.405 174.692 174.090 0.328 0.000 1.492 407 c CA 0.627 56.979 56.329 0.038 0.000 2.538 407 c CB 0.424 42.894 42.510 -0.066 0.000 2.609 407 c HN 0.798 nan 8.230 nan 0.000 0.594 408 H N -1.625 117.540 119.070 0.158 0.000 2.981 408 H HA 0.585 5.141 4.556 -0.000 0.000 0.327 408 H C -0.412 174.963 175.328 0.078 0.000 1.342 408 H CA 0.245 56.481 56.048 0.315 0.000 1.123 408 H CB 1.336 31.429 29.762 0.552 0.000 1.851 408 H HN 0.054 nan 8.280 nan 0.000 0.531 409 A N 0.546 123.560 122.820 0.322 0.000 2.340 409 A HA 0.654 4.974 4.320 -0.000 0.000 0.213 409 A C 0.371 178.025 177.584 0.116 0.000 1.299 409 A CA 0.589 52.662 52.037 0.060 0.000 0.994 409 A CB 0.325 19.273 19.000 -0.086 0.000 1.132 409 A HN 0.983 nan 8.150 nan 0.000 0.519 410 A N -0.079 122.944 122.820 0.340 0.000 2.414 410 A HA 0.689 5.008 4.320 -0.000 0.000 0.306 410 A C -0.806 176.438 177.584 -0.567 0.000 1.054 410 A CA -0.462 51.408 52.037 -0.278 0.000 0.724 410 A CB 0.897 19.490 19.000 -0.678 0.000 1.267 410 A HN 0.149 nan 8.150 nan 0.000 0.418 411 N N 1.214 119.467 118.700 -0.745 0.000 2.651 411 N HA 0.359 5.099 4.740 -0.000 0.000 0.277 411 N C -3.192 171.826 175.510 -0.820 0.000 1.787 411 N CA -1.084 51.312 53.050 -1.090 0.000 0.818 411 N CB 1.179 38.972 38.487 -1.158 0.000 1.316 411 N HN 0.305 nan 8.380 nan 0.000 0.503 412 P HA 0.318 nan 4.420 nan 0.000 0.272 412 P C -0.117 176.854 177.300 -0.549 0.000 1.240 412 P CA 0.164 62.950 63.100 -0.524 0.000 0.791 412 P CB 0.537 32.021 31.700 -0.360 0.000 0.978 413 N N -2.507 115.939 118.700 -0.425 0.000 2.984 413 N HA -0.122 4.618 4.740 -0.000 0.000 0.227 413 N C 0.704 176.128 175.510 -0.143 0.000 0.903 413 N CA 1.658 54.512 53.050 -0.326 0.000 0.995 413 N CB -2.151 36.309 38.487 -0.046 0.000 1.065 413 N HN 0.602 nan 8.380 nan 0.000 0.585 414 G N -0.054 108.625 108.800 -0.202 0.000 2.611 414 G HA2 0.388 4.348 3.960 -0.000 0.000 0.273 414 G HA3 0.388 4.348 3.960 -0.000 0.000 0.273 414 G C 0.111 174.994 174.900 -0.029 0.000 1.305 414 G CA -0.453 44.595 45.100 -0.087 0.000 1.010 414 G HN 0.123 nan 8.290 nan 0.000 0.509 415 R N -0.828 119.653 120.500 -0.030 0.000 2.438 415 R HA 0.040 4.380 4.340 -0.000 0.000 0.287 415 R C -1.055 175.137 176.300 -0.179 0.000 1.077 415 R CA -0.341 55.682 56.100 -0.128 0.000 1.034 415 R CB 0.804 30.915 30.300 -0.314 0.000 0.993 415 R HN 0.518 nan 8.270 nan 0.000 0.459 416 Y N 3.402 123.597 120.300 -0.174 0.000 2.594 416 Y HA 0.054 4.604 4.550 -0.000 0.000 0.344 416 Y C -0.618 175.233 175.900 -0.082 0.000 1.185 416 Y CA -0.240 57.830 58.100 -0.049 0.000 1.565 416 Y CB -0.197 38.309 38.460 0.077 0.000 1.415 416 Y HN 0.381 nan 8.280 nan 0.000 0.488 417 Y N 4.772 124.946 120.300 -0.209 0.000 2.584 417 Y HA -0.032 4.518 4.550 -0.000 0.000 0.351 417 Y C 0.380 176.155 175.900 -0.208 0.000 1.030 417 Y CA -0.436 57.543 58.100 -0.202 0.000 1.332 417 Y CB 0.086 38.270 38.460 -0.459 0.000 1.148 417 Y HN 0.580 nan 8.280 nan 0.000 0.528 418 W N 4.302 125.561 121.300 -0.068 0.000 2.210 418 W HA 0.312 4.972 4.660 -0.000 0.000 0.330 418 W C 0.780 176.861 176.519 -0.731 0.000 1.334 418 W CA 1.442 58.647 57.345 -0.234 0.000 1.227 418 W CB 0.839 30.293 29.460 -0.010 0.000 1.178 418 W HN 0.816 nan 8.180 nan 0.000 0.560 419 G N 2.469 109.894 108.800 -2.293 0.000 2.308 419 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.221 419 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.221 419 G C 0.862 174.696 174.900 -1.777 0.000 1.032 419 G CA 0.782 44.864 45.100 -1.695 0.000 0.623 419 G HN 1.816 nan 8.290 nan 0.000 0.506 420 G N -0.596 107.276 108.800 -1.545 0.000 3.597 420 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.202 420 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.202 420 G C 0.221 174.634 174.900 -0.812 0.000 1.702 420 G CA 0.689 45.031 45.100 -1.263 0.000 1.354 420 G HN 1.242 nan 8.290 nan 0.000 0.609 421 Q N 1.316 120.837 119.800 -0.464 0.000 2.332 421 Q HA 0.559 4.899 4.340 -0.000 0.000 0.263 421 Q C -0.301 175.706 176.000 0.010 0.000 0.979 421 Q CA 0.370 56.106 55.803 -0.111 0.000 0.885 421 Q CB 1.240 29.958 28.738 -0.034 0.000 1.218 421 Q HN 0.966 nan 8.270 nan 0.000 0.405 422 Y N -2.169 118.045 120.300 -0.144 0.000 2.670 422 Y HA 0.704 5.254 4.550 -0.000 0.000 0.334 422 Y C -0.914 174.951 175.900 -0.059 0.000 1.185 422 Y CA -1.258 56.725 58.100 -0.195 0.000 1.053 422 Y CB 1.020 39.130 38.460 -0.583 0.000 1.298 422 Y HN 0.537 nan 8.280 nan 0.000 0.459 423 T N -1.678 112.725 114.554 -0.252 0.000 2.896 423 T HA 0.236 4.586 4.350 -0.000 0.000 0.297 423 T C 0.455 174.919 174.700 -0.394 0.000 1.108 423 T CA -0.403 61.395 62.100 -0.503 0.000 1.004 423 T CB 1.183 69.814 68.868 -0.395 0.000 1.159 423 T HN 1.333 nan 8.240 nan 0.000 0.499 424 W N 2.571 123.296 121.300 -0.958 0.000 2.292 424 W HA -0.201 4.459 4.660 -0.000 0.000 0.304 424 W C 0.502 176.960 176.519 -0.101 0.000 1.228 424 W CA 2.156 59.277 57.345 -0.372 0.000 1.241 424 W CB -1.199 27.998 29.460 -0.438 0.000 1.142 424 W HN 0.827 nan 8.180 nan 0.000 0.520 425 D N 0.191 119.801 120.400 -1.316 0.000 2.344 425 D HA -0.035 4.605 4.640 -0.000 0.000 0.242 425 D C 1.515 177.533 176.300 -0.469 0.000 1.159 425 D CA 0.338 53.641 54.000 -1.162 0.000 0.859 425 D CB -0.519 39.583 40.800 -1.163 0.000 0.925 425 D HN 0.324 nan 8.370 nan 0.000 0.510 426 M N -0.443 119.023 119.600 -0.224 0.000 2.279 426 M HA 0.215 4.695 4.480 -0.000 0.000 0.278 426 M C 0.706 177.102 176.300 0.160 0.000 1.142 426 M CA -0.166 55.133 55.300 -0.000 0.000 1.119 426 M CB 1.123 33.781 32.600 0.097 0.000 1.741 426 M HN 0.008 nan 8.290 nan 0.000 0.601 427 A N 1.218 124.164 122.820 0.211 0.000 2.409 427 A HA 0.200 4.520 4.320 -0.000 0.000 0.262 427 A C 1.004 178.680 177.584 0.154 0.000 1.113 427 A CA -0.110 52.126 52.037 0.331 0.000 0.790 427 A CB 0.490 19.777 19.000 0.479 0.000 1.046 427 A HN 0.373 nan 8.150 nan 0.000 0.496 428 K N 0.750 121.204 120.400 0.090 0.000 2.066 428 K HA -0.239 4.081 4.320 -0.000 0.000 0.221 428 K C 0.784 177.253 176.600 -0.218 0.000 1.056 428 K CA 2.509 58.718 56.287 -0.129 0.000 0.950 428 K CB -0.213 32.150 32.500 -0.229 0.000 0.726 428 K HN 0.896 nan 8.250 nan 0.000 0.456 429 H N -2.009 117.140 119.070 0.132 0.000 2.542 429 H HA 0.181 4.737 4.556 -0.000 0.000 0.283 429 H C 0.885 176.335 175.328 0.202 0.000 1.059 429 H CA 0.632 56.764 56.048 0.139 0.000 1.162 429 H CB 1.046 30.886 29.762 0.128 0.000 1.539 429 H HN 0.600 nan 8.280 nan 0.000 0.543 430 G N 2.204 111.188 108.800 0.307 0.000 2.153 430 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.252 430 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.252 430 G C 0.749 175.956 174.900 0.512 0.000 0.994 430 G CA 0.872 46.217 45.100 0.409 0.000 0.698 430 G HN 0.571 nan 8.290 nan 0.000 0.521 431 T N -2.153 112.659 114.554 0.430 0.000 2.910 431 T HA 0.543 4.892 4.350 -0.000 0.000 0.279 431 T C 0.287 175.162 174.700 0.292 0.000 0.989 431 T CA 0.155 62.456 62.100 0.336 0.000 0.968 431 T CB 1.586 70.584 68.868 0.217 0.000 1.135 431 T HN 0.299 nan 8.240 nan 0.000 0.562 432 D N 0.591 120.978 120.400 -0.022 0.000 2.896 432 D HA 0.160 4.799 4.640 -0.000 0.000 0.240 432 D C -0.102 176.292 176.300 0.157 0.000 1.193 432 D CA -0.594 53.250 54.000 -0.260 0.000 0.983 432 D CB -0.805 39.514 40.800 -0.803 0.000 1.074 432 D HN 0.621 nan 8.370 nan 0.000 0.496 433 D N -0.029 120.544 120.400 0.289 0.000 2.380 433 D HA 0.437 5.077 4.640 -0.000 0.000 0.254 433 D C 1.013 177.445 176.300 0.220 0.000 1.288 433 D CA -0.158 53.985 54.000 0.238 0.000 1.008 433 D CB 0.115 41.067 40.800 0.254 0.000 1.099 433 D HN 0.430 nan 8.370 nan 0.000 0.537 434 G N -2.509 106.357 108.800 0.109 0.000 2.674 434 G HA2 0.031 3.991 3.960 -0.000 0.000 0.686 434 G HA3 0.031 3.991 3.960 -0.000 0.000 0.686 434 G C -0.570 174.305 174.900 -0.042 0.000 1.195 434 G CA -0.487 44.631 45.100 0.031 0.000 0.776 434 G HN 0.756 nan 8.290 nan 0.000 0.654 435 V N 1.337 121.212 119.914 -0.064 0.000 2.459 435 V HA 0.251 4.371 4.120 -0.000 0.000 0.255 435 V C 0.935 177.058 176.094 0.049 0.000 1.015 435 V CA 0.257 62.523 62.300 -0.056 0.000 1.163 435 V CB -0.109 31.680 31.823 -0.057 0.000 1.109 435 V HN 0.782 nan 8.190 nan 0.000 0.473 436 V N 4.706 124.635 119.914 0.026 0.000 2.555 436 V HA 0.478 4.597 4.120 -0.000 0.000 0.302 436 V C -0.435 175.781 176.094 0.204 0.000 1.038 436 V CA -0.802 61.584 62.300 0.143 0.000 0.887 436 V CB 2.500 34.400 31.823 0.128 0.000 0.991 436 V HN 0.876 nan 8.190 nan 0.000 0.434 437 W N 6.257 127.646 121.300 0.149 0.000 2.517 437 W HA 0.359 5.019 4.660 -0.000 0.000 0.301 437 W C 0.411 177.052 176.519 0.203 0.000 1.002 437 W CA -0.692 56.765 57.345 0.186 0.000 1.415 437 W CB 1.799 31.402 29.460 0.238 0.000 1.275 437 W HN 0.647 nan 8.180 nan 0.000 0.413 438 M N 2.344 121.958 119.600 0.023 0.000 2.065 438 M HA -0.275 4.205 4.480 -0.000 0.000 0.259 438 M C 1.428 177.798 176.300 0.117 0.000 1.069 438 M CA 2.126 57.450 55.300 0.039 0.000 1.110 438 M CB -0.450 32.117 32.600 -0.055 0.000 1.328 438 M HN 0.378 nan 8.290 nan 0.000 0.405 439 N N -1.272 117.498 118.700 0.117 0.000 2.588 439 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 439 N C 1.175 176.924 175.510 0.399 0.000 1.094 439 N CA 0.816 53.998 53.050 0.221 0.000 0.921 439 N CB -0.023 38.599 38.487 0.224 0.000 0.959 439 N HN 0.469 nan 8.380 nan 0.000 0.448 440 W N 0.777 122.236 121.300 0.265 0.000 3.517 440 W HA 0.270 4.930 4.660 -0.000 0.000 0.234 440 W C 0.751 177.316 176.519 0.076 0.000 0.972 440 W CA 0.510 57.968 57.345 0.189 0.000 2.002 440 W CB 0.412 30.009 29.460 0.228 0.000 1.018 440 W HN -0.380 nan 8.180 nan 0.000 0.712 441 K N 1.022 121.373 120.400 -0.082 0.000 2.537 441 K HA 0.426 4.746 4.320 -0.000 0.000 0.206 441 K C 0.427 176.945 176.600 -0.136 0.000 1.041 441 K CA 0.629 56.661 56.287 -0.425 0.000 1.090 441 K CB 0.647 32.686 32.500 -0.769 0.000 0.833 441 K HN 0.308 nan 8.250 nan 0.000 0.493 442 G N 0.767 109.552 108.800 -0.024 0.000 2.508 442 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 442 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 442 G C 0.304 175.192 174.900 -0.019 0.000 1.287 442 G CA 0.075 45.174 45.100 -0.000 0.000 0.916 442 G HN 0.091 nan 8.290 nan 0.000 0.574 443 S N -1.582 114.042 115.700 -0.126 0.000 2.628 443 S HA 0.283 4.752 4.470 -0.000 0.000 0.246 443 S C 0.298 174.471 174.600 -0.710 0.000 1.062 443 S CA 0.755 58.714 58.200 -0.401 0.000 1.028 443 S CB 0.154 63.000 63.200 -0.590 0.000 0.985 443 S HN 0.576 nan 8.310 nan 0.000 0.551 444 W N 1.462 122.706 121.300 -0.093 0.000 2.164 444 W HA 0.516 5.176 4.660 -0.001 0.000 0.370 444 W C -0.670 175.803 176.519 -0.076 0.000 0.747 444 W CA -0.664 56.402 57.345 -0.464 0.000 2.688 444 W CB 0.161 29.320 29.460 -0.501 0.000 1.826 444 W HN 0.198 nan 8.180 nan 0.000 0.721 445 Y N 0.768 121.220 120.300 0.253 0.000 2.332 445 Y HA 0.482 5.032 4.550 -0.000 0.000 0.325 445 Y C -0.360 175.704 175.900 0.274 0.000 1.054 445 Y CA -0.976 57.274 58.100 0.250 0.000 1.119 445 Y CB 1.554 40.057 38.460 0.070 0.000 1.168 445 Y HN -0.235 nan 8.280 nan 0.000 0.439 446 S N 6.819 122.496 115.700 -0.038 0.000 2.457 446 S HA 0.508 4.978 4.470 -0.000 0.000 0.289 446 S C -0.284 174.326 174.600 0.018 0.000 1.163 446 S CA -0.796 57.380 58.200 -0.040 0.000 1.078 446 S CB 0.146 63.236 63.200 -0.182 0.000 0.987 446 S HN 0.598 nan 8.310 nan 0.000 0.482 447 M N 3.849 123.535 119.600 0.144 0.000 2.249 447 M HA 0.163 4.642 4.480 -0.000 0.000 0.340 447 M C 1.494 177.752 176.300 -0.072 0.000 1.166 447 M CA 0.310 55.718 55.300 0.179 0.000 1.115 447 M CB -0.068 32.638 32.600 0.175 0.000 1.606 447 M HN 0.781 nan 8.290 nan 0.000 0.448 448 R N 2.048 122.346 120.500 -0.337 0.000 2.062 448 R HA 0.025 4.365 4.340 -0.000 0.000 0.226 448 R C -0.048 176.075 176.300 -0.295 0.000 1.125 448 R CA 1.269 56.834 56.100 -0.891 0.000 0.966 448 R CB 0.525 29.858 30.300 -1.612 0.000 0.861 448 R HN 0.567 nan 8.270 nan 0.000 0.433 449 K N 0.367 120.657 120.400 -0.184 0.000 2.397 449 K HA 0.324 4.644 4.320 -0.000 0.000 0.253 449 K C -1.524 175.042 176.600 -0.057 0.000 0.932 449 K CA -0.799 55.434 56.287 -0.089 0.000 0.795 449 K CB 2.241 34.667 32.500 -0.123 0.000 1.159 449 K HN -0.031 nan 8.250 nan 0.000 0.424 450 M N 1.565 121.134 119.600 -0.052 0.000 2.255 450 M HA 0.286 4.766 4.480 -0.000 0.000 0.275 450 M C -1.752 174.496 176.300 -0.088 0.000 1.050 450 M CA -0.067 55.190 55.300 -0.071 0.000 0.978 450 M CB 1.905 34.486 32.600 -0.031 0.000 1.761 450 M HN 0.576 nan 8.290 nan 0.000 0.479 451 S N 4.199 119.826 115.700 -0.121 0.000 2.661 451 S HA 0.944 5.414 4.470 -0.000 0.000 0.285 451 S C -0.901 173.627 174.600 -0.120 0.000 1.138 451 S CA -0.987 57.142 58.200 -0.118 0.000 0.855 451 S CB 1.967 65.081 63.200 -0.143 0.000 1.136 451 S HN 0.815 nan 8.310 nan 0.000 0.484 452 M N 1.964 121.504 119.600 -0.099 0.000 2.165 452 M HA 0.443 4.923 4.480 -0.000 0.000 0.283 452 M C -1.013 175.223 176.300 -0.106 0.000 0.978 452 M CA -0.389 54.853 55.300 -0.095 0.000 0.948 452 M CB 2.241 34.857 32.600 0.028 0.000 1.599 452 M HN 0.852 nan 8.290 nan 0.000 0.450 453 K N 4.176 124.489 120.400 -0.145 0.000 2.395 453 K HA 0.925 5.244 4.320 -0.000 0.000 0.247 453 K C -1.101 175.598 176.600 0.165 0.000 0.973 453 K CA -0.897 55.391 56.287 0.000 0.000 0.828 453 K CB 2.696 35.175 32.500 -0.036 0.000 1.272 453 K HN 0.790 nan 8.250 nan 0.000 0.439 454 I N -2.431 118.379 120.570 0.401 0.000 3.145 454 I HA 0.703 4.873 4.170 -0.000 0.000 0.313 454 I C -1.129 175.204 176.117 0.360 0.000 1.122 454 I CA -1.288 60.293 61.300 0.467 0.000 0.987 454 I CB 2.539 40.720 38.000 0.301 0.000 1.236 454 I HN 0.783 nan 8.210 nan 0.000 0.453 455 R N 2.054 122.613 120.500 0.098 0.000 2.663 455 R HA 0.428 4.767 4.340 -0.000 0.000 0.267 455 R C -2.548 173.640 176.300 -0.186 0.000 1.038 455 R CA -1.159 54.789 56.100 -0.252 0.000 0.886 455 R CB 2.533 32.345 30.300 -0.812 0.000 1.249 455 R HN 0.336 nan 8.270 nan 0.000 0.463 456 P HA 0.017 nan 4.420 nan 0.000 0.226 456 P C 0.082 177.213 177.300 -0.282 0.000 1.153 456 P CA 0.666 63.454 63.100 -0.519 0.000 0.777 456 P CB 0.045 30.977 31.700 -1.279 0.000 0.794 457 F N -4.748 114.984 119.950 -0.363 0.000 2.611 457 F HA -0.330 4.197 4.527 -0.000 0.000 0.542 457 F C 0.352 176.132 175.800 -0.033 0.000 0.522 457 F CA 0.069 57.986 58.000 -0.138 0.000 0.997 457 F CB -2.046 36.931 39.000 -0.040 0.000 1.739 457 F HN -0.250 nan 8.300 nan 0.000 0.263 458 F N 0.000 119.882 119.950 -0.113 0.000 2.286 458 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 458 F CA 0.000 57.891 58.000 -0.182 0.000 1.383 458 F CB 0.000 38.910 39.000 -0.150 0.000 1.145 458 F HN 0.000 nan 8.300 nan 0.000 0.574