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 1xot_1_A DATA FIRST_RESID 163 DATA SEQUENCE EDHLAKELED LNKWGLNIFN VAGYSHNRPL TXIMYAIFQE RDLLKTFRIS DATA SEQUENCE SDTFITYMMT LEDHYHSDVA YHNSLHAADV AQSTHVLLST PALDAVFTDL DATA SEQUENCE EILAAIFAAA IHDVDHPGVS NQFLINTNSE LALMYNDESV LENHHLAVGF DATA SEQUENCE KLLQEEHCDI FMNLTKKQRQ TLRKMVIDMV LATDMSKHMS LLADLKTMVE DATA SEQUENCE TKKVTSSGVL LLDNYTDRIQ VLRNMVHCAD LSNPTKSLEL YRQWTDRIME DATA SEQUENCE EFFQQGDKER ERGMEISPMC DKHTASVEKS QVGFIDYIVH PLWETWADLV DATA SEQUENCE QPDAQDILDT LEDNRNWYQS MIP 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 163 E HA 0.000 nan 4.350 nan 0.000 0.291 163 E C 0.000 176.535 176.600 -0.109 0.000 1.382 163 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 163 E CB 0.000 29.671 29.700 -0.049 0.000 0.812 164 D N -0.225 120.064 120.400 -0.185 0.000 2.087 164 D HA -0.158 4.480 4.640 -0.003 0.000 0.192 164 D C 1.621 177.733 176.300 -0.314 0.000 0.993 164 D CA 1.835 55.679 54.000 -0.259 0.000 0.828 164 D CB -0.431 40.146 40.800 -0.371 0.000 0.968 164 D HN 0.363 nan 8.370 nan 0.000 0.448 165 H N 0.038 118.909 119.070 -0.331 0.000 2.387 165 H HA -0.113 4.442 4.556 -0.003 0.000 0.299 165 H C 2.271 177.318 175.328 -0.468 0.000 1.099 165 H CA 0.630 56.340 56.048 -0.565 0.000 1.315 165 H CB -0.397 28.620 29.762 -1.241 0.000 1.380 165 H HN 0.118 nan 8.280 nan 0.000 0.513 166 L N 0.890 121.982 121.223 -0.218 0.000 2.056 166 L HA -0.033 4.305 4.340 -0.003 0.000 0.207 166 L C 2.565 179.448 176.870 0.021 0.000 1.078 166 L CA 1.745 56.594 54.840 0.015 0.000 0.749 166 L CB -0.788 41.310 42.059 0.066 0.000 0.901 166 L HN 0.163 nan 8.230 nan 0.000 0.433 167 A N -0.627 122.180 122.820 -0.022 0.000 1.898 167 A HA -0.251 4.067 4.320 -0.003 0.000 0.216 167 A C 2.447 180.030 177.584 -0.001 0.000 1.181 167 A CA 1.860 53.893 52.037 -0.006 0.000 0.620 167 A CB -0.623 18.363 19.000 -0.023 0.000 0.819 167 A HN 0.492 nan 8.150 nan 0.000 0.442 168 K N -0.597 119.789 120.400 -0.023 0.000 2.097 168 K HA -0.219 4.099 4.320 -0.003 0.000 0.206 168 K C 1.918 178.543 176.600 0.040 0.000 1.049 168 K CA 1.752 58.039 56.287 0.000 0.000 0.933 168 K CB -0.082 32.411 32.500 -0.012 0.000 0.717 168 K HN 0.342 nan 8.250 nan 0.000 0.442 169 E N 0.740 120.979 120.200 0.065 0.000 2.208 169 E HA -0.045 4.303 4.350 -0.003 0.000 0.193 169 E C 1.611 178.261 176.600 0.084 0.000 0.988 169 E CA 0.766 57.230 56.400 0.106 0.000 0.828 169 E CB 0.028 29.843 29.700 0.192 0.000 0.763 169 E HN 0.347 nan 8.360 nan 0.000 0.478 170 L N 0.277 121.542 121.223 0.069 0.000 2.554 170 L HA 0.060 4.398 4.340 -0.003 0.000 0.226 170 L C 1.833 178.736 176.870 0.056 0.000 1.137 170 L CA 0.332 55.209 54.840 0.062 0.000 0.863 170 L CB -0.133 41.960 42.059 0.057 0.000 0.985 170 L HN 0.136 nan 8.230 nan 0.000 0.451 171 E N 0.364 120.593 120.200 0.050 0.000 2.160 171 E HA -0.208 4.140 4.350 -0.003 0.000 0.195 171 E C 0.435 177.072 176.600 0.060 0.000 0.991 171 E CA 1.041 57.469 56.400 0.047 0.000 0.810 171 E CB 0.074 29.797 29.700 0.037 0.000 0.742 171 E HN 0.458 nan 8.360 nan 0.000 0.466 172 D N 0.325 120.766 120.400 0.068 0.000 2.370 172 D HA -0.004 4.634 4.640 -0.003 0.000 0.230 172 D C 1.292 177.650 176.300 0.098 0.000 1.143 172 D CA -0.049 53.999 54.000 0.079 0.000 0.834 172 D CB 0.218 41.063 40.800 0.075 0.000 0.944 172 D HN 0.053 nan 8.370 nan 0.000 0.504 173 L N 1.004 122.289 121.223 0.103 0.000 2.043 173 L HA -0.157 4.181 4.340 -0.003 0.000 0.212 173 L C 1.050 178.055 176.870 0.225 0.000 1.075 173 L CA 1.683 56.605 54.840 0.136 0.000 0.752 173 L CB -0.309 41.817 42.059 0.112 0.000 0.891 173 L HN -0.027 nan 8.230 nan 0.000 0.432 174 N N -0.072 118.746 118.700 0.197 0.000 2.362 174 N HA 0.057 4.795 4.740 -0.003 0.000 0.204 174 N C -0.318 175.270 175.510 0.130 0.000 1.166 174 N CA 0.334 53.479 53.050 0.158 0.000 0.831 174 N CB 0.046 38.599 38.487 0.110 0.000 1.008 174 N HN 0.437 nan 8.380 nan 0.000 0.472 175 K N -0.790 119.704 120.400 0.157 0.000 2.316 175 K HA 0.158 4.477 4.320 -0.003 0.000 0.251 175 K C 0.155 176.900 176.600 0.241 0.000 0.934 175 K CA -0.782 55.613 56.287 0.179 0.000 0.802 175 K CB 1.998 34.578 32.500 0.135 0.000 1.171 175 K HN 0.029 nan 8.250 nan 0.000 0.426 176 W N 2.206 123.529 121.300 0.037 0.000 2.374 176 W HA -0.104 4.554 4.660 -0.003 0.000 0.288 176 W C 1.046 177.590 176.519 0.042 0.000 1.218 176 W CA 1.719 59.082 57.345 0.031 0.000 1.245 176 W CB 0.345 29.808 29.460 0.006 0.000 1.126 176 W HN 0.874 nan 8.180 nan 0.000 0.545 177 G N 0.859 109.769 108.800 0.183 0.000 2.848 177 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.208 177 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.208 177 G C 0.416 175.346 174.900 0.050 0.000 1.152 177 G CA -0.455 44.700 45.100 0.092 0.000 0.789 177 G HN 0.118 nan 8.290 nan 0.000 0.531 178 L N 0.641 121.888 121.223 0.039 0.000 2.543 178 L HA 0.127 4.465 4.340 -0.003 0.000 0.285 178 L C -0.096 176.788 176.870 0.024 0.000 1.236 178 L CA -0.226 54.635 54.840 0.036 0.000 0.871 178 L CB 0.602 42.681 42.059 0.033 0.000 1.121 178 L HN 0.000 nan 8.230 nan 0.000 0.501 179 N N 4.548 123.274 118.700 0.043 0.000 2.699 179 N HA 0.074 4.812 4.740 -0.003 0.000 0.232 179 N C 0.616 176.141 175.510 0.025 0.000 1.027 179 N CA -0.288 52.798 53.050 0.059 0.000 0.920 179 N CB 0.767 39.294 38.487 0.065 0.000 1.148 179 N HN 0.732 nan 8.380 nan 0.000 0.509 180 I N 2.872 123.420 120.570 -0.038 0.000 2.567 180 I HA -0.084 4.084 4.170 -0.003 0.000 0.257 180 I C 1.108 177.062 176.117 -0.271 0.000 1.184 180 I CA 1.108 62.318 61.300 -0.150 0.000 1.451 180 I CB -0.192 37.703 38.000 -0.174 0.000 1.089 180 I HN 0.393 nan 8.210 nan 0.000 0.441 181 F N 0.480 120.320 119.950 -0.184 0.000 2.171 181 F HA -0.196 4.329 4.527 -0.003 0.000 0.300 181 F C 2.325 177.985 175.800 -0.234 0.000 1.090 181 F CA 1.291 59.145 58.000 -0.244 0.000 1.293 181 F CB -0.856 37.959 39.000 -0.309 0.000 1.013 181 F HN 0.152 nan 8.300 nan 0.000 0.486 182 N N 0.200 118.882 118.700 -0.030 0.000 2.216 182 N HA -0.116 4.622 4.740 -0.003 0.000 0.183 182 N C 2.274 177.662 175.510 -0.203 0.000 1.017 182 N CA 1.456 54.402 53.050 -0.173 0.000 0.861 182 N CB -0.782 37.697 38.487 -0.013 0.000 0.986 182 N HN 0.325 nan 8.380 nan 0.000 0.428 183 V N 0.452 120.339 119.914 -0.045 0.000 2.515 183 V HA -0.012 4.106 4.120 -0.003 0.000 0.250 183 V C 2.169 178.224 176.094 -0.065 0.000 1.058 183 V CA 1.803 64.111 62.300 0.013 0.000 1.064 183 V CB -0.842 31.000 31.823 0.033 0.000 0.675 183 V HN 0.190 nan 8.190 nan 0.000 0.461 184 A N 0.854 123.598 122.820 -0.127 0.000 1.940 184 A HA -0.029 4.289 4.320 -0.003 0.000 0.219 184 A C 2.380 179.870 177.584 -0.156 0.000 1.176 184 A CA 2.140 54.096 52.037 -0.135 0.000 0.631 184 A CB -1.505 17.398 19.000 -0.162 0.000 0.814 184 A HN 0.793 nan 8.150 nan 0.000 0.446 185 G N -2.309 106.329 108.800 -0.270 0.000 2.430 185 G HA2 -0.032 3.926 3.960 -0.003 0.000 0.216 185 G HA3 -0.032 3.926 3.960 -0.003 0.000 0.216 185 G C 1.244 175.944 174.900 -0.333 0.000 1.146 185 G CA 0.882 45.774 45.100 -0.347 0.000 0.793 185 G HN 0.539 nan 8.290 nan 0.000 0.537 186 Y N 1.290 121.529 120.300 -0.101 0.000 2.511 186 Y HA 0.154 4.702 4.550 -0.003 0.000 0.279 186 Y C 2.419 178.208 175.900 -0.185 0.000 1.157 186 Y CA 0.082 58.105 58.100 -0.129 0.000 1.300 186 Y CB 0.187 38.623 38.460 -0.040 0.000 1.052 186 Y HN 0.258 nan 8.280 nan 0.000 0.529 187 S N -1.792 113.882 115.700 -0.045 0.000 2.602 187 S HA 0.124 4.592 4.470 -0.003 0.000 0.240 187 S C -0.257 174.342 174.600 -0.002 0.000 0.992 187 S CA -0.284 57.899 58.200 -0.029 0.000 0.971 187 S CB -0.629 62.580 63.200 0.015 0.000 0.855 187 S HN 0.432 nan 8.310 nan 0.000 0.481 188 H N 1.615 120.698 119.070 0.021 0.000 2.756 188 H HA -0.157 4.397 4.556 -0.003 0.000 0.315 188 H C 0.379 175.696 175.328 -0.018 0.000 1.210 188 H CA 0.911 56.960 56.048 0.002 0.000 1.150 188 H CB -2.138 27.629 29.762 0.008 0.000 1.463 188 H HN 0.760 nan 8.280 nan 0.000 0.427 189 N N -0.097 118.627 118.700 0.039 0.000 2.727 189 N HA -0.191 4.547 4.740 -0.003 0.000 0.251 189 N C -0.316 175.189 175.510 -0.009 0.000 1.040 189 N CA 1.096 54.145 53.050 -0.002 0.000 0.712 189 N CB -0.281 38.210 38.487 0.007 0.000 0.912 189 N HN 0.557 nan 8.380 nan 0.000 0.545 190 R N -0.027 120.465 120.500 -0.014 0.000 2.795 190 R HA 0.173 4.511 4.340 -0.003 0.000 0.320 190 R C -1.757 174.518 176.300 -0.043 0.000 1.223 190 R CA -0.966 55.117 56.100 -0.027 0.000 1.305 190 R CB 0.897 31.194 30.300 -0.006 0.000 1.318 190 R HN 0.292 nan 8.270 nan 0.000 0.636 191 P HA -0.169 nan 4.420 nan 0.000 0.217 191 P C 1.292 178.543 177.300 -0.082 0.000 1.150 191 P CA 0.722 63.773 63.100 -0.082 0.000 0.832 191 P CB 0.430 32.051 31.700 -0.131 0.000 0.787 192 L N -0.093 121.059 121.223 -0.117 0.000 2.027 192 L HA 0.029 4.367 4.340 -0.003 0.000 0.206 192 L C 1.151 177.986 176.870 -0.059 0.000 1.074 192 L CA 1.687 56.456 54.840 -0.118 0.000 0.745 192 L CB -1.700 40.241 42.059 -0.197 0.000 0.898 192 L HN -0.103 nan 8.230 nan 0.000 0.433 196 M N -0.455 119.260 119.600 0.191 0.000 2.254 196 M HA -0.042 4.436 4.480 -0.003 0.000 0.265 196 M C 2.141 178.752 176.300 0.519 0.000 1.066 196 M CA 1.664 57.168 55.300 0.339 0.000 1.123 196 M CB -0.988 31.773 32.600 0.268 0.000 1.388 196 M HN 0.383 nan 8.290 nan 0.000 0.425 197 Y N 1.277 121.777 120.300 0.333 0.000 2.200 197 Y HA -0.083 4.465 4.550 -0.003 0.000 0.290 197 Y C 2.420 178.430 175.900 0.183 0.000 1.137 197 Y CA 1.528 59.828 58.100 0.333 0.000 1.163 197 Y CB -0.480 38.128 38.460 0.247 0.000 0.988 197 Y HN 0.187 nan 8.280 nan 0.000 0.518 198 A N 0.189 123.086 122.820 0.129 0.000 1.877 198 A HA -0.156 4.162 4.320 -0.003 0.000 0.216 198 A C 2.343 179.887 177.584 -0.066 0.000 1.186 198 A CA 1.920 53.949 52.037 -0.014 0.000 0.620 198 A CB -1.082 17.934 19.000 0.027 0.000 0.822 198 A HN 0.508 nan 8.150 nan 0.000 0.443 199 I N -1.969 118.574 120.570 -0.045 0.000 2.179 199 I HA -0.237 3.931 4.170 -0.003 0.000 0.242 199 I C 2.281 178.347 176.117 -0.084 0.000 1.088 199 I CA 1.374 62.549 61.300 -0.208 0.000 1.357 199 I CB -0.397 37.493 38.000 -0.183 0.000 1.051 199 I HN 0.283 nan 8.210 nan 0.000 0.409 200 F N 1.155 121.026 119.950 -0.133 0.000 2.161 200 F HA -0.248 4.277 4.527 -0.003 0.000 0.300 200 F C 2.717 178.388 175.800 -0.215 0.000 1.089 200 F CA 1.582 59.471 58.000 -0.184 0.000 1.282 200 F CB -0.553 38.213 39.000 -0.391 0.000 1.010 200 F HN 0.109 nan 8.300 nan 0.000 0.485 201 Q N -0.511 119.216 119.800 -0.122 0.000 2.046 201 Q HA -0.239 4.099 4.340 -0.003 0.000 0.200 201 Q C 2.146 178.082 176.000 -0.107 0.000 0.975 201 Q CA 1.600 57.297 55.803 -0.177 0.000 0.836 201 Q CB -0.359 28.202 28.738 -0.295 0.000 0.896 201 Q HN 0.333 nan 8.270 nan 0.000 0.428 202 E N 1.206 121.353 120.200 -0.089 0.000 2.130 202 E HA -0.201 4.148 4.350 -0.003 0.000 0.196 202 E C 1.431 178.022 176.600 -0.014 0.000 0.998 202 E CA 1.402 57.781 56.400 -0.035 0.000 0.806 202 E CB 0.076 29.769 29.700 -0.011 0.000 0.738 202 E HN 0.122 nan 8.360 nan 0.000 0.459 203 R N -0.347 120.128 120.500 -0.041 0.000 2.334 203 R HA 0.074 4.412 4.340 -0.003 0.000 0.216 203 R C -0.146 176.114 176.300 -0.066 0.000 0.905 203 R CA 0.615 56.694 56.100 -0.036 0.000 1.064 203 R CB 0.280 30.543 30.300 -0.062 0.000 1.046 203 R HN 0.131 nan 8.270 nan 0.000 0.508 204 D N -0.097 120.259 120.400 -0.073 0.000 2.837 204 D HA -0.188 4.450 4.640 -0.003 0.000 0.230 204 D C 0.523 176.780 176.300 -0.072 0.000 1.152 204 D CA 0.488 54.447 54.000 -0.070 0.000 0.736 204 D CB -0.970 39.791 40.800 -0.064 0.000 1.084 204 D HN 0.247 nan 8.370 nan 0.000 0.429 205 L N -0.627 120.549 121.223 -0.079 0.000 2.141 205 L HA -0.092 4.246 4.340 -0.003 0.000 0.209 205 L C 2.424 179.398 176.870 0.172 0.000 1.094 205 L CA 0.680 55.527 54.840 0.011 0.000 0.763 205 L CB -0.227 41.641 42.059 -0.317 0.000 0.908 205 L HN 0.296 nan 8.230 nan 0.000 0.437 206 L N -0.408 120.880 121.223 0.107 0.000 2.027 206 L HA -0.218 4.120 4.340 -0.003 0.000 0.206 206 L C 2.614 179.517 176.870 0.055 0.000 1.074 206 L CA 1.463 56.351 54.840 0.079 0.000 0.745 206 L CB -0.459 41.594 42.059 -0.010 0.000 0.898 206 L HN 0.189 nan 8.230 nan 0.000 0.433 207 K N -0.569 119.831 120.400 0.001 0.000 2.025 207 K HA -0.125 4.193 4.320 -0.003 0.000 0.207 207 K C 2.138 178.695 176.600 -0.071 0.000 1.049 207 K CA 1.775 58.047 56.287 -0.024 0.000 0.933 207 K CB -0.240 32.236 32.500 -0.039 0.000 0.714 207 K HN 0.178 nan 8.250 nan 0.000 0.438 208 T N 0.514 114.977 114.554 -0.152 0.000 2.665 208 T HA -0.155 4.194 4.350 -0.003 0.000 0.268 208 T C 1.012 175.408 174.700 -0.506 0.000 1.035 208 T CA 1.492 63.361 62.100 -0.385 0.000 1.151 208 T CB -0.180 68.344 68.868 -0.573 0.000 0.862 208 T HN 0.094 nan 8.240 nan 0.000 0.438 209 F N 0.594 120.568 119.950 0.039 0.000 2.639 209 F HA 0.440 4.965 4.527 -0.003 0.000 0.300 209 F C 0.915 176.753 175.800 0.065 0.000 1.109 209 F CA -0.637 57.401 58.000 0.063 0.000 1.335 209 F CB -0.335 38.729 39.000 0.107 0.000 1.014 209 F HN -0.106 nan 8.300 nan 0.000 0.537 210 R N 1.010 121.592 120.500 0.137 0.000 3.251 210 R HA -0.191 4.147 4.340 -0.003 0.000 0.249 210 R C -0.700 175.673 176.300 0.122 0.000 0.949 210 R CA 0.295 56.456 56.100 0.101 0.000 0.645 210 R CB -2.160 28.188 30.300 0.079 0.000 1.065 210 R HN 0.322 nan 8.270 nan 0.000 0.452 211 I N 0.466 121.117 120.570 0.135 0.000 2.315 211 I HA 0.082 4.250 4.170 -0.003 0.000 0.291 211 I C 1.055 177.227 176.117 0.093 0.000 1.006 211 I CA -0.312 61.057 61.300 0.114 0.000 1.265 211 I CB 1.702 39.774 38.000 0.119 0.000 1.387 211 I HN 0.108 nan 8.210 nan 0.000 0.475 212 S N 3.967 119.723 115.700 0.094 0.000 2.533 212 S HA 0.051 4.519 4.470 -0.003 0.000 0.282 212 S C 1.349 176.037 174.600 0.146 0.000 1.304 212 S CA -0.246 58.015 58.200 0.101 0.000 1.063 212 S CB 1.058 64.309 63.200 0.085 0.000 0.881 212 S HN 0.688 nan 8.310 nan 0.000 0.493 213 S N 3.656 119.450 115.700 0.156 0.000 2.365 213 S HA -0.142 4.326 4.470 -0.003 0.000 0.225 213 S C 1.310 176.012 174.600 0.169 0.000 1.039 213 S CA 1.874 60.209 58.200 0.224 0.000 1.033 213 S CB -0.565 62.765 63.200 0.217 0.000 0.887 213 S HN 0.852 nan 8.310 nan 0.000 0.447 214 D N 0.689 121.153 120.400 0.108 0.000 2.087 214 D HA -0.081 4.557 4.640 -0.003 0.000 0.192 214 D C 2.170 178.521 176.300 0.084 0.000 0.993 214 D CA 1.621 55.663 54.000 0.071 0.000 0.828 214 D CB -1.121 39.716 40.800 0.061 0.000 0.968 214 D HN 0.341 nan 8.370 nan 0.000 0.448 215 T N 0.682 115.297 114.554 0.102 0.000 2.699 215 T HA -0.205 4.143 4.350 -0.003 0.000 0.268 215 T C 1.753 176.510 174.700 0.095 0.000 1.036 215 T CA 1.011 63.165 62.100 0.089 0.000 1.147 215 T CB -0.545 68.364 68.868 0.069 0.000 0.862 215 T HN 0.110 nan 8.240 nan 0.000 0.446 216 F N 1.577 121.511 119.950 -0.026 0.000 2.134 216 F HA -0.051 4.474 4.527 -0.003 0.000 0.299 216 F C 1.895 177.684 175.800 -0.020 0.000 1.097 216 F CA 0.811 58.778 58.000 -0.055 0.000 1.264 216 F CB -0.283 38.685 39.000 -0.053 0.000 1.001 216 F HN 0.017 nan 8.300 nan 0.000 0.479 217 I N -0.017 120.521 120.570 -0.054 0.000 2.202 217 I HA -0.230 3.938 4.170 -0.003 0.000 0.242 217 I C 2.375 178.404 176.117 -0.147 0.000 1.091 217 I CA 1.531 62.727 61.300 -0.173 0.000 1.368 217 I CB -1.989 35.923 38.000 -0.147 0.000 1.058 217 I HN 0.120 nan 8.210 nan 0.000 0.410 218 T N 0.589 115.108 114.554 -0.058 0.000 2.665 218 T HA -0.275 4.073 4.350 -0.003 0.000 0.268 218 T C 1.898 176.558 174.700 -0.067 0.000 1.035 218 T CA 1.923 64.009 62.100 -0.024 0.000 1.151 218 T CB -0.625 68.278 68.868 0.059 0.000 0.862 218 T HN 0.358 nan 8.240 nan 0.000 0.438 219 Y N 1.054 121.234 120.300 -0.199 0.000 2.145 219 Y HA -0.133 4.415 4.550 -0.003 0.000 0.286 219 Y C 2.317 178.062 175.900 -0.258 0.000 1.145 219 Y CA 1.282 59.243 58.100 -0.232 0.000 1.148 219 Y CB -0.237 38.055 38.460 -0.280 0.000 0.981 219 Y HN 0.019 nan 8.280 nan 0.000 0.507 220 M N -0.368 119.069 119.600 -0.272 0.000 2.229 220 M HA -0.209 4.269 4.480 -0.003 0.000 0.264 220 M C 2.200 178.354 176.300 -0.244 0.000 1.063 220 M CA 1.560 56.671 55.300 -0.315 0.000 1.114 220 M CB -1.034 31.300 32.600 -0.442 0.000 1.387 220 M HN 0.470 nan 8.290 nan 0.000 0.420 221 M N -0.865 118.615 119.600 -0.201 0.000 2.099 221 M HA -0.165 4.313 4.480 -0.003 0.000 0.262 221 M C 2.013 178.248 176.300 -0.109 0.000 1.067 221 M CA 1.649 56.873 55.300 -0.127 0.000 1.124 221 M CB -0.441 32.102 32.600 -0.095 0.000 1.353 221 M HN 0.211 nan 8.290 nan 0.000 0.410 222 T N 0.995 115.459 114.554 -0.149 0.000 2.746 222 T HA -0.157 4.191 4.350 -0.003 0.000 0.267 222 T C 1.638 176.312 174.700 -0.044 0.000 1.039 222 T CA 1.260 63.306 62.100 -0.089 0.000 1.142 222 T CB -0.378 68.395 68.868 -0.158 0.000 0.866 222 T HN 0.239 nan 8.240 nan 0.000 0.444 223 L N 1.403 122.447 121.223 -0.298 0.000 1.989 223 L HA -0.102 4.236 4.340 -0.003 0.000 0.211 223 L C 2.509 179.420 176.870 0.067 0.000 1.071 223 L CA 2.109 56.818 54.840 -0.218 0.000 0.749 223 L CB -0.650 41.196 42.059 -0.355 0.000 0.890 223 L HN 0.276 nan 8.230 nan 0.000 0.431 224 E N -0.694 119.514 120.200 0.012 0.000 2.085 224 E HA -0.270 4.079 4.350 -0.003 0.000 0.194 224 E C 1.631 178.293 176.600 0.104 0.000 0.994 224 E CA 1.711 58.145 56.400 0.056 0.000 0.801 224 E CB -0.152 29.519 29.700 -0.048 0.000 0.743 224 E HN 0.562 nan 8.360 nan 0.000 0.453 225 D N -0.781 119.649 120.400 0.051 0.000 2.351 225 D HA -0.122 4.516 4.640 -0.003 0.000 0.216 225 D C 1.005 177.267 176.300 -0.063 0.000 0.968 225 D CA 0.872 54.872 54.000 -0.001 0.000 0.899 225 D CB -0.153 40.615 40.800 -0.053 0.000 0.907 225 D HN 0.423 nan 8.370 nan 0.000 0.514 226 H N -1.637 117.447 119.070 0.024 0.000 2.553 226 H HA 0.107 4.661 4.556 -0.003 0.000 0.265 226 H C -0.232 175.056 175.328 -0.068 0.000 0.964 226 H CA 0.071 56.111 56.048 -0.013 0.000 1.156 226 H CB 0.084 29.783 29.762 -0.106 0.000 1.411 226 H HN 0.092 nan 8.280 nan 0.000 0.558 227 Y N 1.098 121.405 120.300 0.012 0.000 2.336 227 Y HA 0.108 4.656 4.550 -0.003 0.000 0.335 227 Y C 0.287 176.198 175.900 0.018 0.000 1.046 227 Y CA -0.456 57.605 58.100 -0.065 0.000 1.198 227 Y CB 0.268 38.689 38.460 -0.065 0.000 1.182 227 Y HN 0.251 nan 8.280 nan 0.000 0.502 228 H N 0.883 120.039 119.070 0.144 0.000 2.819 228 H HA 0.065 4.619 4.556 -0.003 0.000 0.303 228 H C 0.952 176.330 175.328 0.083 0.000 1.058 228 H CA 0.035 56.135 56.048 0.087 0.000 1.471 228 H CB 0.871 30.680 29.762 0.078 0.000 1.480 228 H HN 0.767 nan 8.280 nan 0.000 0.517 229 S N 1.606 117.409 115.700 0.173 0.000 2.515 229 S HA -0.169 4.299 4.470 -0.003 0.000 0.231 229 S C 1.343 175.997 174.600 0.090 0.000 0.987 229 S CA 0.733 58.993 58.200 0.100 0.000 0.936 229 S CB 0.057 63.291 63.200 0.056 0.000 0.766 229 S HN 0.811 nan 8.310 nan 0.000 0.528 230 D N 1.141 121.606 120.400 0.108 0.000 2.340 230 D HA 0.051 4.689 4.640 -0.003 0.000 0.220 230 D C 0.209 176.572 176.300 0.105 0.000 1.039 230 D CA -0.095 53.955 54.000 0.082 0.000 0.866 230 D CB -0.212 40.617 40.800 0.050 0.000 0.913 230 D HN 0.291 nan 8.370 nan 0.000 0.523 231 V N 1.185 121.185 119.914 0.145 0.000 2.465 231 V HA 0.412 4.530 4.120 -0.003 0.000 0.279 231 V C 1.485 177.638 176.094 0.100 0.000 1.045 231 V CA -0.107 62.279 62.300 0.143 0.000 0.938 231 V CB 1.251 33.190 31.823 0.193 0.000 0.986 231 V HN 0.218 nan 8.190 nan 0.000 0.467 232 A N 4.036 126.908 122.820 0.088 0.000 1.897 232 A HA -0.136 4.182 4.320 -0.003 0.000 0.215 232 A C 1.765 179.405 177.584 0.093 0.000 1.181 232 A CA 1.687 53.769 52.037 0.074 0.000 0.620 232 A CB -0.314 18.717 19.000 0.052 0.000 0.821 232 A HN 0.930 nan 8.150 nan 0.000 0.443 233 Y N -0.962 119.283 120.300 -0.092 0.000 2.506 233 Y HA 0.218 4.767 4.550 -0.003 0.000 0.287 233 Y C 0.750 176.466 175.900 -0.306 0.000 1.147 233 Y CA 0.440 58.414 58.100 -0.210 0.000 1.241 233 Y CB 0.203 38.396 38.460 -0.444 0.000 1.279 233 Y HN 0.378 nan 8.280 nan 0.000 0.527 234 H N 1.962 120.906 119.070 -0.209 0.000 2.768 234 H HA 0.208 4.762 4.556 -0.003 0.000 0.219 234 H C -0.772 174.516 175.328 -0.065 0.000 1.898 234 H CA -0.210 55.654 56.048 -0.306 0.000 1.313 234 H CB -0.887 28.537 29.762 -0.563 0.000 1.701 234 H HN 0.419 nan 8.280 nan 0.000 0.534 235 N N -1.713 116.993 118.700 0.010 0.000 2.815 235 N HA 0.116 4.854 4.740 -0.003 0.000 0.315 235 N C 1.055 176.466 175.510 -0.165 0.000 1.320 235 N CA -0.439 52.650 53.050 0.064 0.000 0.846 235 N CB 0.486 38.991 38.487 0.029 0.000 1.344 235 N HN 0.061 nan 8.380 nan 0.000 0.593 236 S N -0.957 114.568 115.700 -0.292 0.000 2.442 236 S HA -0.143 4.325 4.470 -0.003 0.000 0.236 236 S C 1.534 175.897 174.600 -0.396 0.000 1.007 236 S CA 0.506 58.332 58.200 -0.623 0.000 0.965 236 S CB -0.514 62.456 63.200 -0.383 0.000 0.773 236 S HN 0.480 nan 8.310 nan 0.000 0.504 237 L N 1.928 123.011 121.223 -0.233 0.000 2.046 237 L HA -0.035 4.303 4.340 -0.003 0.000 0.208 237 L C 2.426 179.218 176.870 -0.129 0.000 1.077 237 L CA 2.318 57.047 54.840 -0.185 0.000 0.747 237 L CB -1.230 40.721 42.059 -0.179 0.000 0.896 237 L HN 0.530 nan 8.230 nan 0.000 0.432 238 H N -0.609 118.307 119.070 -0.256 0.000 2.353 238 H HA -0.052 4.502 4.556 -0.003 0.000 0.300 238 H C 2.029 177.170 175.328 -0.313 0.000 1.090 238 H CA 1.737 57.524 56.048 -0.435 0.000 1.327 238 H CB -0.071 29.258 29.762 -0.721 0.000 1.383 238 H HN 0.406 nan 8.280 nan 0.000 0.508 239 A N 0.841 123.416 122.820 -0.409 0.000 1.902 239 A HA -0.046 4.272 4.320 -0.003 0.000 0.217 239 A C 2.620 180.026 177.584 -0.296 0.000 1.181 239 A CA 1.654 53.480 52.037 -0.351 0.000 0.623 239 A CB -1.347 17.270 19.000 -0.638 0.000 0.818 239 A HN 0.620 nan 8.150 nan 0.000 0.443 240 A N -0.010 122.634 122.820 -0.293 0.000 1.933 240 A HA -0.194 4.124 4.320 -0.003 0.000 0.218 240 A C 1.820 179.297 177.584 -0.179 0.000 1.175 240 A CA 2.186 54.106 52.037 -0.194 0.000 0.628 240 A CB -0.679 18.217 19.000 -0.174 0.000 0.814 240 A HN 0.596 nan 8.150 nan 0.000 0.444 241 D N -0.756 119.505 120.400 -0.232 0.000 2.144 241 D HA -0.099 4.539 4.640 -0.003 0.000 0.200 241 D C 1.689 177.812 176.300 -0.295 0.000 0.978 241 D CA 1.448 55.314 54.000 -0.223 0.000 0.833 241 D CB -0.019 40.655 40.800 -0.210 0.000 0.961 241 D HN 0.142 nan 8.370 nan 0.000 0.470 242 V N 0.531 120.211 119.914 -0.390 0.000 2.379 242 V HA -0.099 4.019 4.120 -0.003 0.000 0.245 242 V C 2.554 178.528 176.094 -0.200 0.000 1.044 242 V CA 1.530 63.617 62.300 -0.355 0.000 1.036 242 V CB -0.756 30.769 31.823 -0.496 0.000 0.664 242 V HN 0.348 nan 8.190 nan 0.000 0.453 243 A N -0.717 122.017 122.820 -0.143 0.000 1.877 243 A HA -0.285 4.033 4.320 -0.003 0.000 0.216 243 A C 2.258 179.857 177.584 0.024 0.000 1.186 243 A CA 2.025 54.041 52.037 -0.035 0.000 0.620 243 A CB -0.565 18.431 19.000 -0.006 0.000 0.822 243 A HN 0.494 nan 8.150 nan 0.000 0.443 244 Q N 0.011 119.808 119.800 -0.005 0.000 2.167 244 Q HA -0.098 4.240 4.340 -0.003 0.000 0.202 244 Q C 2.141 178.189 176.000 0.081 0.000 0.970 244 Q CA 1.747 57.587 55.803 0.062 0.000 0.855 244 Q CB -0.182 28.561 28.738 0.009 0.000 0.911 244 Q HN 0.595 nan 8.270 nan 0.000 0.438 245 S N -0.088 115.587 115.700 -0.040 0.000 2.402 245 S HA -0.072 4.396 4.470 -0.003 0.000 0.229 245 S C 1.910 176.610 174.600 0.166 0.000 1.021 245 S CA 1.409 59.589 58.200 -0.033 0.000 0.974 245 S CB -0.180 62.893 63.200 -0.211 0.000 0.800 245 S HN 0.429 nan 8.310 nan 0.000 0.484 246 T N 0.729 115.332 114.554 0.081 0.000 2.737 246 T HA -0.115 4.233 4.350 -0.003 0.000 0.265 246 T C 1.734 176.510 174.700 0.127 0.000 1.038 246 T CA 1.617 63.758 62.100 0.068 0.000 1.144 246 T CB -0.442 68.429 68.868 0.004 0.000 0.866 246 T HN 0.572 nan 8.240 nan 0.000 0.434 247 H N 1.149 120.258 119.070 0.065 0.000 2.353 247 H HA -0.058 4.496 4.556 -0.003 0.000 0.298 247 H C 1.919 177.320 175.328 0.121 0.000 1.103 247 H CA 1.611 57.706 56.048 0.077 0.000 1.293 247 H CB -0.640 29.164 29.762 0.070 0.000 1.372 247 H HN 0.157 nan 8.280 nan 0.000 0.501 248 V N 0.452 120.375 119.914 0.015 0.000 2.379 248 V HA -0.191 3.927 4.120 -0.003 0.000 0.245 248 V C 2.790 178.952 176.094 0.113 0.000 1.044 248 V CA 1.628 63.953 62.300 0.043 0.000 1.036 248 V CB -0.631 31.396 31.823 0.339 0.000 0.664 248 V HN 0.383 nan 8.190 nan 0.000 0.453 249 L N -0.605 120.741 121.223 0.205 0.000 2.131 249 L HA -0.182 4.156 4.340 -0.003 0.000 0.210 249 L C 2.309 179.300 176.870 0.201 0.000 1.092 249 L CA 1.415 56.382 54.840 0.212 0.000 0.759 249 L CB -0.446 41.703 42.059 0.150 0.000 0.903 249 L HN 0.310 nan 8.230 nan 0.000 0.435 250 L N -1.292 120.005 121.223 0.124 0.000 2.362 250 L HA -0.126 4.212 4.340 -0.003 0.000 0.219 250 L C 2.006 178.957 176.870 0.134 0.000 1.134 250 L CA 0.587 55.513 54.840 0.143 0.000 0.807 250 L CB -0.209 41.902 42.059 0.086 0.000 0.927 250 L HN 0.104 nan 8.230 nan 0.000 0.447 251 S N -1.530 114.206 115.700 0.059 0.000 2.577 251 S HA 0.058 4.526 4.470 -0.003 0.000 0.219 251 S C 0.723 175.353 174.600 0.051 0.000 0.962 251 S CA -0.180 58.038 58.200 0.030 0.000 0.921 251 S CB -0.063 63.107 63.200 -0.050 0.000 0.789 251 S HN 0.291 nan 8.310 nan 0.000 0.497 252 T N 4.453 119.064 114.554 0.095 0.000 2.905 252 T HA 0.024 4.372 4.350 -0.003 0.000 0.299 252 T C -1.545 173.174 174.700 0.031 0.000 1.024 252 T CA -0.613 61.531 62.100 0.073 0.000 1.151 252 T CB 0.569 69.502 68.868 0.109 0.000 0.987 252 T HN 0.107 nan 8.240 nan 0.000 0.535 253 P HA -0.095 nan 4.420 nan 0.000 0.218 253 P C 1.313 178.591 177.300 -0.035 0.000 1.148 253 P CA 0.865 63.956 63.100 -0.015 0.000 0.822 253 P CB 0.013 31.699 31.700 -0.022 0.000 0.784 254 A N -0.830 121.957 122.820 -0.054 0.000 2.015 254 A HA -0.061 4.257 4.320 -0.003 0.000 0.219 254 A C 1.757 179.284 177.584 -0.096 0.000 1.163 254 A CA 1.076 53.059 52.037 -0.089 0.000 0.646 254 A CB -1.237 17.682 19.000 -0.135 0.000 0.806 254 A HN 0.197 nan 8.150 nan 0.000 0.448 255 L N 0.027 121.216 121.223 -0.057 0.000 2.872 255 L HA 0.192 4.530 4.340 -0.003 0.000 0.245 255 L C -0.109 176.723 176.870 -0.064 0.000 1.211 255 L CA -0.436 54.359 54.840 -0.075 0.000 1.013 255 L CB -0.271 41.827 42.059 0.064 0.000 1.326 255 L HN 0.180 nan 8.230 nan 0.000 0.525 256 D N 1.494 121.866 120.400 -0.047 0.000 2.401 256 D HA 0.308 4.946 4.640 -0.003 0.000 0.254 256 D C 1.155 177.424 176.300 -0.051 0.000 1.192 256 D CA 0.812 54.795 54.000 -0.027 0.000 0.885 256 D CB 0.858 41.645 40.800 -0.021 0.000 1.147 256 D HN 0.305 nan 8.370 nan 0.000 0.478 257 A N 2.497 125.301 122.820 -0.028 0.000 2.887 257 A HA -0.196 4.122 4.320 -0.003 0.000 0.257 257 A C 1.384 178.916 177.584 -0.086 0.000 1.372 257 A CA 0.986 53.004 52.037 -0.032 0.000 0.879 257 A CB -1.939 17.043 19.000 -0.029 0.000 1.082 257 A HN 0.462 nan 8.150 nan 0.000 0.703 258 V N -1.538 118.264 119.914 -0.186 0.000 2.500 258 V HA 0.157 4.275 4.120 -0.003 0.000 0.243 258 V C 1.211 177.083 176.094 -0.371 0.000 1.039 258 V CA 1.560 63.641 62.300 -0.366 0.000 1.053 258 V CB -0.344 31.087 31.823 -0.653 0.000 0.695 258 V HN 0.524 nan 8.190 nan 0.000 0.463 259 F N 1.375 121.339 119.950 0.025 0.000 2.375 259 F HA 0.436 4.961 4.527 -0.003 0.000 0.333 259 F C 1.106 176.932 175.800 0.043 0.000 1.104 259 F CA -0.951 57.072 58.000 0.038 0.000 1.149 259 F CB 0.411 39.438 39.000 0.044 0.000 1.190 259 F HN 0.011 nan 8.300 nan 0.000 0.533 260 T N -1.932 112.778 114.554 0.260 0.000 2.882 260 T HA 0.127 4.475 4.350 -0.003 0.000 0.287 260 T C 0.820 175.634 174.700 0.190 0.000 1.014 260 T CA -0.801 61.405 62.100 0.177 0.000 1.049 260 T CB 0.825 69.787 68.868 0.157 0.000 1.001 260 T HN 0.517 nan 8.240 nan 0.000 0.525 261 D N 0.245 120.753 120.400 0.179 0.000 2.182 261 D HA -0.099 4.539 4.640 -0.003 0.000 0.201 261 D C 1.850 178.340 176.300 0.316 0.000 0.986 261 D CA 0.725 54.865 54.000 0.234 0.000 0.847 261 D CB -0.163 40.756 40.800 0.199 0.000 0.942 261 D HN 0.414 nan 8.370 nan 0.000 0.467 262 L N 1.278 122.672 121.223 0.286 0.000 2.093 262 L HA -0.125 4.213 4.340 -0.003 0.000 0.208 262 L C 1.935 178.814 176.870 0.014 0.000 1.085 262 L CA 1.625 56.510 54.840 0.075 0.000 0.755 262 L CB -0.282 41.811 42.059 0.056 0.000 0.904 262 L HN -0.089 nan 8.230 nan 0.000 0.435 263 E N -0.516 119.733 120.200 0.082 0.000 2.150 263 E HA -0.188 4.160 4.350 -0.003 0.000 0.193 263 E C 2.228 178.802 176.600 -0.043 0.000 0.985 263 E CA 1.469 57.891 56.400 0.035 0.000 0.814 263 E CB -0.152 29.622 29.700 0.124 0.000 0.752 263 E HN 0.555 nan 8.360 nan 0.000 0.466 264 I N 0.681 121.261 120.570 0.016 0.000 2.233 264 I HA -0.229 3.939 4.170 -0.003 0.000 0.243 264 I C 2.423 178.530 176.117 -0.016 0.000 1.093 264 I CA 0.439 61.736 61.300 -0.005 0.000 1.380 264 I CB -0.152 37.879 38.000 0.052 0.000 1.067 264 I HN 0.114 nan 8.210 nan 0.000 0.413 265 L N 1.349 122.560 121.223 -0.019 0.000 2.021 265 L HA -0.255 4.083 4.340 -0.003 0.000 0.215 265 L C 2.526 179.432 176.870 0.060 0.000 1.074 265 L CA 2.341 57.156 54.840 -0.043 0.000 0.760 265 L CB -0.671 41.249 42.059 -0.231 0.000 0.889 265 L HN 0.227 nan 8.230 nan 0.000 0.433 266 A N -0.879 121.940 122.820 -0.003 0.000 1.898 266 A HA -0.006 4.312 4.320 -0.003 0.000 0.216 266 A C 2.427 180.089 177.584 0.130 0.000 1.181 266 A CA 1.591 53.666 52.037 0.065 0.000 0.620 266 A CB -1.113 17.893 19.000 0.010 0.000 0.819 266 A HN 0.581 nan 8.150 nan 0.000 0.442 267 A N -0.227 122.617 122.820 0.040 0.000 1.898 267 A HA -0.032 4.286 4.320 -0.003 0.000 0.216 267 A C 2.079 179.706 177.584 0.072 0.000 1.181 267 A CA 1.562 53.605 52.037 0.010 0.000 0.620 267 A CB -0.528 18.414 19.000 -0.098 0.000 0.819 267 A HN 0.473 nan 8.150 nan 0.000 0.442 268 I N -2.232 118.414 120.570 0.127 0.000 2.333 268 I HA -0.117 4.051 4.170 -0.003 0.000 0.246 268 I C 2.232 178.518 176.117 0.282 0.000 1.106 268 I CA 0.998 62.413 61.300 0.190 0.000 1.411 268 I CB -0.310 37.814 38.000 0.207 0.000 1.082 268 I HN 0.397 nan 8.210 nan 0.000 0.420 269 F N 1.936 122.041 119.950 0.259 0.000 2.120 269 F HA -0.316 4.209 4.527 -0.003 0.000 0.300 269 F C 2.438 178.338 175.800 0.167 0.000 1.095 269 F CA 1.554 59.710 58.000 0.260 0.000 1.249 269 F CB -0.393 38.789 39.000 0.303 0.000 0.995 269 F HN 0.035 nan 8.300 nan 0.000 0.480 270 A N 0.388 123.290 122.820 0.136 0.000 1.877 270 A HA -0.072 4.246 4.320 -0.003 0.000 0.216 270 A C 2.459 180.053 177.584 0.016 0.000 1.186 270 A CA 1.934 53.999 52.037 0.047 0.000 0.620 270 A CB -1.644 17.427 19.000 0.118 0.000 0.822 270 A HN 0.533 nan 8.150 nan 0.000 0.443 271 A N -0.036 122.790 122.820 0.010 0.000 1.892 271 A HA 0.034 4.352 4.320 -0.003 0.000 0.218 271 A C 2.518 180.139 177.584 0.062 0.000 1.188 271 A CA 2.538 54.549 52.037 -0.044 0.000 0.631 271 A CB -1.121 17.844 19.000 -0.057 0.000 0.822 271 A HN 1.180 nan 8.150 nan 0.000 0.447 272 A N 0.081 122.906 122.820 0.008 0.000 1.972 272 A HA -0.024 4.294 4.320 -0.003 0.000 0.219 272 A C 2.069 179.675 177.584 0.037 0.000 1.169 272 A CA 1.533 53.568 52.037 -0.003 0.000 0.635 272 A CB -0.670 18.311 19.000 -0.032 0.000 0.810 272 A HN 1.093 nan 8.150 nan 0.000 0.446 273 I N -3.361 117.150 120.570 -0.099 0.000 3.783 273 I HA 0.025 4.193 4.170 -0.003 0.000 0.310 273 I C 1.990 178.085 176.117 -0.037 0.000 1.274 273 I CA 0.825 62.062 61.300 -0.105 0.000 1.294 273 I CB -0.592 37.210 38.000 -0.330 0.000 1.051 273 I HN 0.473 nan 8.210 nan 0.000 0.435 274 H N 0.959 120.018 119.070 -0.017 0.000 2.518 274 H HA -0.170 4.384 4.556 -0.003 0.000 0.294 274 H C 0.090 175.370 175.328 -0.079 0.000 1.083 274 H CA 1.683 57.754 56.048 0.039 0.000 1.264 274 H CB -0.366 29.436 29.762 0.067 0.000 1.370 274 H HN 0.431 nan 8.280 nan 0.000 0.560 275 D N 0.618 120.487 120.400 -0.883 0.000 2.556 275 D HA 0.116 4.754 4.640 -0.003 0.000 0.237 275 D C -0.102 175.519 176.300 -1.132 0.000 1.296 275 D CA -0.308 52.971 54.000 -1.202 0.000 0.807 275 D CB 0.759 41.322 40.800 -0.395 0.000 1.084 275 D HN 0.116 nan 8.370 nan 0.000 0.510 276 V N 1.481 120.776 119.914 -1.032 0.000 2.694 276 V HA -0.044 4.074 4.120 -0.003 0.000 0.306 276 V C 0.578 176.370 176.094 -0.503 0.000 1.054 276 V CA 0.875 62.460 62.300 -1.191 0.000 1.161 276 V CB 0.613 31.983 31.823 -0.754 0.000 0.916 276 V HN 0.382 nan 8.190 nan 0.000 0.490 277 D N 3.107 123.193 120.400 -0.523 0.000 2.800 277 D HA -0.212 4.426 4.640 -0.003 0.000 0.232 277 D C 0.065 176.280 176.300 -0.143 0.000 1.137 277 D CA 1.144 55.008 54.000 -0.226 0.000 0.718 277 D CB -1.357 39.516 40.800 0.122 0.000 1.084 277 D HN 0.847 nan 8.370 nan 0.000 0.432 278 H N -0.036 118.829 119.070 -0.342 0.000 2.848 278 H HA 0.157 4.711 4.556 -0.003 0.000 0.317 278 H C -1.485 173.755 175.328 -0.147 0.000 1.046 278 H CA -0.704 55.264 56.048 -0.134 0.000 1.470 278 H CB 1.308 30.960 29.762 -0.184 0.000 1.483 278 H HN 0.134 nan 8.280 nan 0.000 0.548 279 P HA 0.064 nan 4.420 nan 0.000 0.245 279 P C 0.714 178.186 177.300 0.287 0.000 1.212 279 P CA 1.201 64.472 63.100 0.285 0.000 0.774 279 P CB 0.576 32.361 31.700 0.142 0.000 0.999 280 G N -0.485 108.559 108.800 0.406 0.000 2.175 280 G HA2 -0.181 3.778 3.960 -0.003 0.000 0.244 280 G HA3 -0.181 3.778 3.960 -0.003 0.000 0.244 280 G C 0.089 175.072 174.900 0.138 0.000 0.982 280 G CA 0.117 45.359 45.100 0.237 0.000 0.641 280 G HN 0.533 nan 8.290 nan 0.000 0.527 281 V N -1.480 118.501 119.914 0.112 0.000 3.074 281 V HA 0.968 5.086 4.120 -0.003 0.000 0.314 281 V C 0.582 176.728 176.094 0.086 0.000 1.117 281 V CA -0.056 62.220 62.300 -0.040 0.000 1.014 281 V CB 1.521 33.155 31.823 -0.316 0.000 1.057 281 V HN 1.379 nan 8.190 nan 0.000 0.438 282 S N 0.884 116.623 115.700 0.065 0.000 2.681 282 S HA 0.350 4.819 4.470 -0.003 0.000 0.270 282 S C 0.710 175.361 174.600 0.084 0.000 1.209 282 S CA -0.251 57.996 58.200 0.079 0.000 0.988 282 S CB 0.838 64.055 63.200 0.028 0.000 1.006 282 S HN 0.773 nan 8.310 nan 0.000 0.558 283 N N 0.713 119.438 118.700 0.042 0.000 2.104 283 N HA -0.128 4.610 4.740 -0.003 0.000 0.190 283 N C 1.680 177.219 175.510 0.049 0.000 1.024 283 N CA 1.456 54.522 53.050 0.025 0.000 0.853 283 N CB -0.820 37.671 38.487 0.006 0.000 1.008 283 N HN 0.717 nan 8.380 nan 0.000 0.424 284 Q N -0.010 119.823 119.800 0.055 0.000 2.170 284 Q HA -0.010 4.328 4.340 -0.003 0.000 0.203 284 Q C 1.757 177.797 176.000 0.067 0.000 0.976 284 Q CA 1.022 56.852 55.803 0.046 0.000 0.858 284 Q CB -0.524 28.234 28.738 0.033 0.000 0.907 284 Q HN 0.418 nan 8.270 nan 0.000 0.433 285 F N -0.526 119.411 119.950 -0.023 0.000 2.186 285 F HA -0.067 4.458 4.527 -0.004 0.000 0.299 285 F C 1.482 177.275 175.800 -0.013 0.000 1.090 285 F CA 1.047 59.038 58.000 -0.015 0.000 1.307 285 F CB 0.021 39.017 39.000 -0.007 0.000 1.019 285 F HN 0.071 nan 8.300 nan 0.000 0.489 286 L N -0.329 120.987 121.223 0.155 0.000 2.109 286 L HA -0.173 4.165 4.340 -0.003 0.000 0.207 286 L C 2.346 179.193 176.870 -0.037 0.000 1.086 286 L CA 1.055 55.930 54.840 0.059 0.000 0.760 286 L CB -0.537 41.563 42.059 0.068 0.000 0.910 286 L HN 0.167 nan 8.230 nan 0.000 0.437 287 I N -0.073 120.479 120.570 -0.029 0.000 2.233 287 I HA -0.262 3.906 4.170 -0.003 0.000 0.243 287 I C 1.875 177.943 176.117 -0.082 0.000 1.093 287 I CA 1.550 62.826 61.300 -0.040 0.000 1.380 287 I CB -0.343 37.648 38.000 -0.017 0.000 1.067 287 I HN 0.294 nan 8.210 nan 0.000 0.413 288 N N -0.203 118.426 118.700 -0.118 0.000 2.381 288 N HA -0.137 4.601 4.740 -0.003 0.000 0.182 288 N C 1.286 176.663 175.510 -0.222 0.000 1.025 288 N CA 1.510 54.467 53.050 -0.155 0.000 0.888 288 N CB 0.021 38.411 38.487 -0.162 0.000 0.965 288 N HN 0.441 nan 8.380 nan 0.000 0.438 289 T N -2.425 111.946 114.554 -0.305 0.000 3.145 289 T HA 0.149 4.497 4.350 -0.003 0.000 0.255 289 T C 0.188 174.795 174.700 -0.155 0.000 1.039 289 T CA -0.463 61.462 62.100 -0.291 0.000 0.928 289 T CB 0.058 68.650 68.868 -0.461 0.000 1.029 289 T HN 0.036 nan 8.240 nan 0.000 0.554 290 N N 1.760 120.392 118.700 -0.113 0.000 2.725 290 N HA -0.177 4.562 4.740 -0.003 0.000 0.249 290 N C 0.238 175.715 175.510 -0.055 0.000 1.103 290 N CA 1.115 54.123 53.050 -0.070 0.000 0.707 290 N CB -2.280 36.171 38.487 -0.059 0.000 1.043 290 N HN 0.920 nan 8.380 nan 0.000 0.553 291 S N -0.614 115.054 115.700 -0.053 0.000 2.563 291 S HA 0.054 4.523 4.470 -0.003 0.000 0.269 291 S C 1.423 176.007 174.600 -0.027 0.000 1.364 291 S CA -0.294 57.890 58.200 -0.027 0.000 1.010 291 S CB 1.378 64.576 63.200 -0.003 0.000 0.877 291 S HN 0.169 nan 8.310 nan 0.000 0.549 292 E N 0.705 120.889 120.200 -0.027 0.000 2.077 292 E HA -0.095 4.254 4.350 -0.003 0.000 0.193 292 E C 1.970 178.540 176.600 -0.050 0.000 0.989 292 E CA 1.015 57.392 56.400 -0.038 0.000 0.800 292 E CB -0.425 29.254 29.700 -0.035 0.000 0.746 292 E HN 0.672 nan 8.360 nan 0.000 0.452 293 L N 0.478 121.675 121.223 -0.044 0.000 2.141 293 L HA -0.097 4.242 4.340 -0.003 0.000 0.209 293 L C 2.478 179.380 176.870 0.053 0.000 1.094 293 L CA 0.873 55.704 54.840 -0.015 0.000 0.763 293 L CB -0.331 41.699 42.059 -0.049 0.000 0.908 293 L HN 0.061 nan 8.230 nan 0.000 0.437 294 A N -0.318 122.515 122.820 0.023 0.000 1.968 294 A HA -0.092 4.226 4.320 -0.003 0.000 0.217 294 A C 2.190 179.781 177.584 0.011 0.000 1.169 294 A CA 1.022 53.079 52.037 0.034 0.000 0.638 294 A CB -0.443 18.560 19.000 0.005 0.000 0.812 294 A HN 0.348 nan 8.150 nan 0.000 0.446 295 L N -1.272 119.937 121.223 -0.023 0.000 2.156 295 L HA -0.104 4.234 4.340 -0.003 0.000 0.208 295 L C 2.712 179.540 176.870 -0.071 0.000 1.095 295 L CA 1.513 56.330 54.840 -0.040 0.000 0.770 295 L CB -0.287 41.745 42.059 -0.045 0.000 0.914 295 L HN 0.625 nan 8.230 nan 0.000 0.439 296 M N -1.456 118.070 119.600 -0.123 0.000 2.200 296 M HA -0.192 4.286 4.480 -0.003 0.000 0.265 296 M C 1.228 177.328 176.300 -0.334 0.000 1.066 296 M CA 1.854 56.988 55.300 -0.277 0.000 1.127 296 M CB 0.043 32.379 32.600 -0.440 0.000 1.379 296 M HN 0.058 nan 8.290 nan 0.000 0.420 297 Y N 0.989 121.278 120.300 -0.019 0.000 2.507 297 Y HA 0.319 4.867 4.550 -0.003 0.000 0.254 297 Y C 0.230 176.120 175.900 -0.017 0.000 1.171 297 Y CA -0.648 57.442 58.100 -0.016 0.000 1.238 297 Y CB -0.125 38.322 38.460 -0.023 0.000 1.148 297 Y HN 0.365 nan 8.280 nan 0.000 0.525 298 N N 1.377 120.126 118.700 0.082 0.000 2.740 298 N HA -0.238 4.500 4.740 -0.003 0.000 0.248 298 N C -0.654 174.886 175.510 0.050 0.000 1.062 298 N CA 1.341 54.420 53.050 0.048 0.000 0.704 298 N CB -1.124 37.387 38.487 0.040 0.000 0.968 298 N HN 0.464 nan 8.380 nan 0.000 0.547 299 D N -1.805 118.628 120.400 0.054 0.000 3.077 299 D HA -0.229 4.409 4.640 -0.003 0.000 0.217 299 D C 0.212 176.531 176.300 0.031 0.000 1.162 299 D CA 1.857 55.877 54.000 0.035 0.000 0.943 299 D CB -0.874 39.936 40.800 0.016 0.000 1.122 299 D HN 0.791 nan 8.370 nan 0.000 0.413 300 E N 0.048 120.274 120.200 0.043 0.000 2.113 300 E HA 0.494 4.842 4.350 -0.003 0.000 0.273 300 E C -0.320 176.268 176.600 -0.019 0.000 0.924 300 E CA -0.434 55.977 56.400 0.018 0.000 0.764 300 E CB 0.845 30.560 29.700 0.025 0.000 1.104 300 E HN 0.018 nan 8.360 nan 0.000 0.406 301 S N 2.664 118.342 115.700 -0.036 0.000 3.524 301 S HA -0.167 4.302 4.470 -0.003 0.000 0.377 301 S C 1.119 175.618 174.600 -0.168 0.000 0.949 301 S CA 0.445 58.598 58.200 -0.079 0.000 1.264 301 S CB -1.434 61.721 63.200 -0.075 0.000 0.918 301 S HN 0.495 nan 8.310 nan 0.000 0.517 302 V N 0.649 120.488 119.914 -0.124 0.000 2.255 302 V HA -0.245 3.873 4.120 -0.003 0.000 0.247 302 V C 2.186 178.103 176.094 -0.295 0.000 1.051 302 V CA 2.522 64.739 62.300 -0.138 0.000 1.018 302 V CB -0.401 31.409 31.823 -0.022 0.000 0.641 302 V HN 0.708 nan 8.190 nan 0.000 0.445 303 L N -0.743 120.305 121.223 -0.292 0.000 2.109 303 L HA -0.129 4.209 4.340 -0.003 0.000 0.207 303 L C 2.556 178.942 176.870 -0.807 0.000 1.086 303 L CA 1.227 55.763 54.840 -0.507 0.000 0.760 303 L CB -0.468 41.329 42.059 -0.437 0.000 0.910 303 L HN 0.313 nan 8.230 nan 0.000 0.437 304 E N -0.101 119.832 120.200 -0.445 0.000 2.072 304 E HA -0.152 4.196 4.350 -0.003 0.000 0.191 304 E C 1.988 178.416 176.600 -0.287 0.000 0.985 304 E CA 0.739 56.978 56.400 -0.267 0.000 0.801 304 E CB -0.159 29.506 29.700 -0.059 0.000 0.750 304 E HN 0.306 nan 8.360 nan 0.000 0.452 305 N N -0.004 118.448 118.700 -0.414 0.000 2.120 305 N HA -0.191 4.547 4.740 -0.003 0.000 0.188 305 N C 1.804 177.034 175.510 -0.467 0.000 1.024 305 N CA 1.278 54.014 53.050 -0.522 0.000 0.852 305 N CB -0.256 37.638 38.487 -0.988 0.000 1.003 305 N HN 0.269 nan 8.380 nan 0.000 0.424 306 H N 0.619 119.313 119.070 -0.627 0.000 2.353 306 H HA -0.052 4.502 4.556 -0.003 0.000 0.300 306 H C 1.771 177.013 175.328 -0.143 0.000 1.090 306 H CA 1.745 57.645 56.048 -0.247 0.000 1.327 306 H CB -0.064 29.578 29.762 -0.199 0.000 1.383 306 H HN 0.306 nan 8.280 nan 0.000 0.508 307 H N -0.174 118.820 119.070 -0.127 0.000 2.387 307 H HA -0.094 4.460 4.556 -0.003 0.000 0.299 307 H C 2.542 177.799 175.328 -0.118 0.000 1.090 307 H CA 1.386 57.325 56.048 -0.181 0.000 1.332 307 H CB -0.464 29.222 29.762 -0.127 0.000 1.386 307 H HN 0.373 nan 8.280 nan 0.000 0.516 308 L N 0.028 121.292 121.223 0.068 0.000 2.072 308 L HA -0.075 4.263 4.340 -0.003 0.000 0.205 308 L C 2.807 179.815 176.870 0.231 0.000 1.079 308 L CA 0.846 55.800 54.840 0.190 0.000 0.752 308 L CB -0.399 41.770 42.059 0.182 0.000 0.906 308 L HN 0.222 nan 8.230 nan 0.000 0.436 309 A N -0.318 122.555 122.820 0.088 0.000 1.858 309 A HA -0.160 4.158 4.320 -0.003 0.000 0.216 309 A C 2.297 179.908 177.584 0.044 0.000 1.190 309 A CA 1.843 53.943 52.037 0.105 0.000 0.617 309 A CB -0.904 18.169 19.000 0.122 0.000 0.827 309 A HN 0.169 nan 8.150 nan 0.000 0.443 310 V N 0.116 119.949 119.914 -0.135 0.000 2.332 310 V HA -0.213 3.905 4.120 -0.003 0.000 0.248 310 V C 2.816 178.843 176.094 -0.111 0.000 1.055 310 V CA 2.031 64.215 62.300 -0.194 0.000 1.038 310 V CB -1.579 30.038 31.823 -0.343 0.000 0.651 310 V HN 0.629 nan 8.190 nan 0.000 0.450 311 G N -0.937 107.837 108.800 -0.043 0.000 2.421 311 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.216 311 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.216 311 G C 1.459 176.409 174.900 0.084 0.000 1.171 311 G CA 0.845 45.937 45.100 -0.014 0.000 0.775 311 G HN 0.477 nan 8.290 nan 0.000 0.543 312 F N 0.547 120.606 119.950 0.181 0.000 2.367 312 F HA 0.231 4.756 4.527 -0.003 0.000 0.298 312 F C 2.542 178.406 175.800 0.108 0.000 1.094 312 F CA 0.792 58.903 58.000 0.186 0.000 1.409 312 F CB 0.160 39.248 39.000 0.146 0.000 1.064 312 F HN -0.031 nan 8.300 nan 0.000 0.528 313 K N 0.794 121.312 120.400 0.197 0.000 2.148 313 K HA -0.081 4.237 4.320 -0.003 0.000 0.204 313 K C 1.801 178.434 176.600 0.054 0.000 1.050 313 K CA 1.019 57.366 56.287 0.099 0.000 0.942 313 K CB -0.442 32.081 32.500 0.037 0.000 0.724 313 K HN 0.312 nan 8.250 nan 0.000 0.446 314 L N 0.895 122.136 121.223 0.029 0.000 2.551 314 L HA -0.058 4.280 4.340 -0.003 0.000 0.228 314 L C 1.814 178.777 176.870 0.154 0.000 1.153 314 L CA 0.267 55.112 54.840 0.008 0.000 0.851 314 L CB -0.184 41.771 42.059 -0.174 0.000 0.959 314 L HN 0.049 nan 8.230 nan 0.000 0.451 315 L N -0.709 120.613 121.223 0.165 0.000 2.591 315 L HA 0.009 4.347 4.340 -0.003 0.000 0.228 315 L C 1.693 178.578 176.870 0.024 0.000 1.133 315 L CA 0.254 55.127 54.840 0.055 0.000 0.880 315 L CB -0.153 41.911 42.059 0.009 0.000 1.033 315 L HN 0.292 nan 8.230 nan 0.000 0.450 316 Q N 0.602 120.424 119.800 0.038 0.000 2.225 316 Q HA 0.070 4.408 4.340 -0.003 0.000 0.222 316 Q C -0.397 175.601 176.000 -0.002 0.000 0.887 316 Q CA 0.152 55.972 55.803 0.029 0.000 0.958 316 Q CB 0.409 29.177 28.738 0.049 0.000 1.058 316 Q HN 0.166 nan 8.270 nan 0.000 0.459 317 E N -0.120 120.048 120.200 -0.054 0.000 2.265 317 E HA 0.095 4.443 4.350 -0.003 0.000 0.262 317 E C -0.074 176.443 176.600 -0.139 0.000 0.889 317 E CA -0.120 56.222 56.400 -0.097 0.000 0.789 317 E CB 0.941 30.523 29.700 -0.198 0.000 1.221 317 E HN 0.092 nan 8.360 nan 0.000 0.414 318 E N 1.892 122.082 120.200 -0.016 0.000 2.113 318 E HA -0.373 3.975 4.350 -0.003 0.000 0.210 318 E C 1.049 177.653 176.600 0.006 0.000 1.040 318 E CA 2.286 58.696 56.400 0.017 0.000 0.847 318 E CB -0.524 29.220 29.700 0.074 0.000 0.755 318 E HN 0.783 nan 8.360 nan 0.000 0.459 319 H N -1.436 117.647 119.070 0.022 0.000 2.568 319 H HA 0.107 4.661 4.556 -0.003 0.000 0.281 319 H C 1.104 176.448 175.328 0.028 0.000 1.028 319 H CA 0.887 56.948 56.048 0.022 0.000 1.199 319 H CB -0.127 29.646 29.762 0.018 0.000 1.352 319 H HN 0.098 nan 8.280 nan 0.000 0.605 320 C N -0.318 118.809 119.300 -0.289 0.000 3.559 320 C HA 0.110 4.568 4.460 -0.003 0.000 0.314 320 C C 0.532 175.460 174.990 -0.104 0.000 1.419 320 C CA -0.460 58.473 59.018 -0.142 0.000 1.775 320 C CB -0.194 27.440 27.740 -0.177 0.000 2.430 320 C HN 0.562 nan 8.230 nan 0.000 0.686 321 D N 2.052 122.375 120.400 -0.128 0.000 2.416 321 D HA 0.125 4.763 4.640 -0.003 0.000 0.240 321 D C 1.331 177.485 176.300 -0.244 0.000 1.250 321 D CA -0.079 53.816 54.000 -0.176 0.000 0.967 321 D CB 0.013 40.766 40.800 -0.079 0.000 1.059 321 D HN 0.602 nan 8.370 nan 0.000 0.512 322 I N -0.584 119.679 120.570 -0.510 0.000 2.756 322 I HA -0.046 4.122 4.170 -0.003 0.000 0.262 322 I C 0.497 176.330 176.117 -0.474 0.000 1.225 322 I CA 0.728 61.706 61.300 -0.536 0.000 1.472 322 I CB -0.248 37.328 38.000 -0.706 0.000 1.094 322 I HN 0.046 nan 8.210 nan 0.000 0.454 323 F N 0.736 120.582 119.950 -0.174 0.000 2.639 323 F HA 0.357 4.882 4.527 -0.003 0.000 0.300 323 F C 1.924 177.684 175.800 -0.066 0.000 1.109 323 F CA -0.444 57.467 58.000 -0.147 0.000 1.335 323 F CB -0.442 38.425 39.000 -0.221 0.000 1.014 323 F HN 0.063 nan 8.300 nan 0.000 0.537 324 M N 0.429 120.075 119.600 0.076 0.000 2.108 324 M HA -0.234 4.244 4.480 -0.003 0.000 0.261 324 M C 1.273 177.622 176.300 0.082 0.000 1.066 324 M CA 1.835 57.173 55.300 0.064 0.000 1.107 324 M CB -0.091 32.529 32.600 0.033 0.000 1.356 324 M HN 0.015 nan 8.290 nan 0.000 0.406 325 N N 0.659 119.421 118.700 0.103 0.000 2.398 325 N HA 0.168 4.906 4.740 -0.003 0.000 0.188 325 N C 0.155 175.744 175.510 0.133 0.000 1.122 325 N CA 0.227 53.343 53.050 0.110 0.000 0.866 325 N CB -0.100 38.455 38.487 0.113 0.000 0.970 325 N HN 0.375 nan 8.380 nan 0.000 0.462 326 L N 1.098 122.404 121.223 0.139 0.000 2.473 326 L HA 0.070 4.408 4.340 -0.003 0.000 0.268 326 L C 1.330 178.244 176.870 0.073 0.000 1.215 326 L CA -0.093 54.815 54.840 0.114 0.000 0.823 326 L CB 0.095 42.166 42.059 0.020 0.000 1.099 326 L HN 0.114 nan 8.230 nan 0.000 0.483 327 T N -1.702 112.887 114.554 0.059 0.000 2.754 327 T HA 0.137 4.485 4.350 -0.003 0.000 0.286 327 T C 1.012 175.723 174.700 0.018 0.000 0.997 327 T CA -0.743 61.380 62.100 0.037 0.000 0.982 327 T CB 0.895 69.783 68.868 0.033 0.000 1.027 327 T HN 0.511 nan 8.240 nan 0.000 0.529 328 K N 0.201 120.608 120.400 0.012 0.000 2.097 328 K HA -0.133 4.185 4.320 -0.003 0.000 0.206 328 K C 2.147 178.738 176.600 -0.015 0.000 1.049 328 K CA 1.246 57.533 56.287 0.001 0.000 0.933 328 K CB -0.300 32.200 32.500 0.001 0.000 0.717 328 K HN 0.452 nan 8.250 nan 0.000 0.442 329 K N 2.137 122.529 120.400 -0.014 0.000 2.026 329 K HA -0.147 4.171 4.320 -0.003 0.000 0.208 329 K C 1.998 178.575 176.600 -0.039 0.000 1.048 329 K CA 1.575 57.847 56.287 -0.025 0.000 0.929 329 K CB -0.203 32.288 32.500 -0.015 0.000 0.713 329 K HN 0.193 nan 8.250 nan 0.000 0.439 330 Q N -0.374 119.408 119.800 -0.031 0.000 2.167 330 Q HA -0.058 4.280 4.340 -0.003 0.000 0.202 330 Q C 2.218 178.143 176.000 -0.124 0.000 0.970 330 Q CA 1.256 57.022 55.803 -0.063 0.000 0.855 330 Q CB -0.068 28.649 28.738 -0.034 0.000 0.911 330 Q HN 0.258 nan 8.270 nan 0.000 0.438 331 R N 0.440 120.882 120.500 -0.096 0.000 2.075 331 R HA -0.132 4.206 4.340 -0.003 0.000 0.232 331 R C 2.294 178.539 176.300 -0.091 0.000 1.126 331 R CA 1.161 57.195 56.100 -0.111 0.000 0.963 331 R CB -0.107 30.174 30.300 -0.031 0.000 0.858 331 R HN 0.293 nan 8.270 nan 0.000 0.435 332 Q N -0.091 119.666 119.800 -0.071 0.000 2.084 332 Q HA -0.136 4.202 4.340 -0.003 0.000 0.202 332 Q C 1.513 177.464 176.000 -0.082 0.000 0.978 332 Q CA 1.931 57.692 55.803 -0.071 0.000 0.844 332 Q CB 0.164 28.866 28.738 -0.061 0.000 0.898 332 Q HN 0.302 nan 8.270 nan 0.000 0.426 333 T N 1.608 116.109 114.554 -0.089 0.000 2.770 333 T HA -0.125 4.223 4.350 -0.003 0.000 0.263 333 T C 1.819 176.482 174.700 -0.062 0.000 1.039 333 T CA 1.078 63.123 62.100 -0.091 0.000 1.142 333 T CB -0.312 68.504 68.868 -0.088 0.000 0.868 333 T HN 0.310 nan 8.240 nan 0.000 0.435 334 L N 0.929 122.085 121.223 -0.111 0.000 2.042 334 L HA -0.126 4.212 4.340 -0.003 0.000 0.210 334 L C 2.729 179.587 176.870 -0.020 0.000 1.076 334 L CA 1.637 56.392 54.840 -0.142 0.000 0.749 334 L CB -0.238 41.583 42.059 -0.396 0.000 0.893 334 L HN 0.103 nan 8.230 nan 0.000 0.432 335 R N -0.158 120.339 120.500 -0.005 0.000 2.073 335 R HA -0.217 4.121 4.340 -0.003 0.000 0.234 335 R C 2.482 178.798 176.300 0.027 0.000 1.134 335 R CA 1.761 57.888 56.100 0.045 0.000 0.952 335 R CB -0.223 30.003 30.300 -0.123 0.000 0.850 335 R HN 0.325 nan 8.270 nan 0.000 0.433 336 K N 0.240 120.641 120.400 0.002 0.000 2.009 336 K HA -0.170 4.148 4.320 -0.003 0.000 0.210 336 K C 2.152 178.818 176.600 0.110 0.000 1.049 336 K CA 1.900 58.205 56.287 0.030 0.000 0.929 336 K CB -0.098 32.400 32.500 -0.004 0.000 0.714 336 K HN 0.253 nan 8.250 nan 0.000 0.440 337 M N 0.328 120.010 119.600 0.136 0.000 2.117 337 M HA -0.174 4.304 4.480 -0.003 0.000 0.262 337 M C 2.251 178.640 176.300 0.148 0.000 1.065 337 M CA 1.309 56.708 55.300 0.166 0.000 1.114 337 M CB -0.226 32.466 32.600 0.153 0.000 1.361 337 M HN -0.030 nan 8.290 nan 0.000 0.408 338 V N 0.569 120.598 119.914 0.193 0.000 2.358 338 V HA -0.246 3.872 4.120 -0.003 0.000 0.246 338 V C 2.206 178.446 176.094 0.242 0.000 1.047 338 V CA 1.594 64.055 62.300 0.267 0.000 1.035 338 V CB -0.502 31.598 31.823 0.460 0.000 0.658 338 V HN 0.398 nan 8.190 nan 0.000 0.452 339 I N 0.185 120.883 120.570 0.213 0.000 2.163 339 I HA -0.274 3.894 4.170 -0.003 0.000 0.243 339 I C 2.521 178.700 176.117 0.104 0.000 1.085 339 I CA 2.061 63.445 61.300 0.141 0.000 1.347 339 I CB -0.458 37.575 38.000 0.056 0.000 1.044 339 I HN 0.393 nan 8.210 nan 0.000 0.408 340 D N 0.802 121.260 120.400 0.097 0.000 2.104 340 D HA -0.213 4.426 4.640 -0.003 0.000 0.194 340 D C 2.320 178.660 176.300 0.066 0.000 0.994 340 D CA 1.694 55.740 54.000 0.077 0.000 0.830 340 D CB -0.012 40.844 40.800 0.092 0.000 0.959 340 D HN 0.260 nan 8.370 nan 0.000 0.452 341 M N -0.143 119.504 119.600 0.079 0.000 2.117 341 M HA -0.140 4.338 4.480 -0.003 0.000 0.262 341 M C 2.430 178.780 176.300 0.084 0.000 1.065 341 M CA 0.831 56.168 55.300 0.062 0.000 1.114 341 M CB -0.043 32.592 32.600 0.057 0.000 1.361 341 M HN -0.063 nan 8.290 nan 0.000 0.408 342 V N 0.605 120.592 119.914 0.122 0.000 2.379 342 V HA -0.200 3.918 4.120 -0.003 0.000 0.245 342 V C 2.253 178.421 176.094 0.124 0.000 1.044 342 V CA 1.325 63.720 62.300 0.157 0.000 1.036 342 V CB -0.564 31.372 31.823 0.188 0.000 0.664 342 V HN 0.455 nan 8.190 nan 0.000 0.453 343 L N 0.398 121.669 121.223 0.079 0.000 2.187 343 L HA -0.152 4.186 4.340 -0.003 0.000 0.213 343 L C 2.533 179.421 176.870 0.030 0.000 1.100 343 L CA 1.412 56.276 54.840 0.040 0.000 0.765 343 L CB -0.668 41.402 42.059 0.020 0.000 0.904 343 L HN 0.380 nan 8.230 nan 0.000 0.437 344 A N -0.318 122.517 122.820 0.026 0.000 2.168 344 A HA -0.110 4.208 4.320 -0.003 0.000 0.215 344 A C 2.200 179.760 177.584 -0.039 0.000 1.152 344 A CA 1.419 53.441 52.037 -0.025 0.000 0.716 344 A CB -0.685 18.297 19.000 -0.031 0.000 0.794 344 A HN 0.501 nan 8.150 nan 0.000 0.465 345 T N -2.269 112.331 114.554 0.077 0.000 3.160 345 T HA 0.018 4.366 4.350 -0.003 0.000 0.257 345 T C 0.389 175.185 174.700 0.161 0.000 1.147 345 T CA 0.407 62.610 62.100 0.172 0.000 1.064 345 T CB -0.471 68.588 68.868 0.318 0.000 0.949 345 T HN 0.306 nan 8.240 nan 0.000 0.526 346 D N 1.154 121.603 120.400 0.081 0.000 2.358 346 D HA 0.111 4.749 4.640 -0.003 0.000 0.258 346 D C 1.241 177.585 176.300 0.073 0.000 1.223 346 D CA -0.429 53.619 54.000 0.079 0.000 0.886 346 D CB 0.602 41.423 40.800 0.035 0.000 1.120 346 D HN -0.049 nan 8.370 nan 0.000 0.482 347 M N 2.472 122.150 119.600 0.130 0.000 2.267 347 M HA -0.158 4.320 4.480 -0.003 0.000 0.263 347 M C 1.838 178.222 176.300 0.139 0.000 1.063 347 M CA 0.895 56.290 55.300 0.159 0.000 1.090 347 M CB -0.952 31.758 32.600 0.183 0.000 1.392 347 M HN 0.537 nan 8.290 nan 0.000 0.422 348 S N -0.643 115.113 115.700 0.094 0.000 2.547 348 S HA -0.073 4.395 4.470 -0.003 0.000 0.235 348 S C 1.442 176.080 174.600 0.064 0.000 0.980 348 S CA 0.681 58.929 58.200 0.079 0.000 0.941 348 S CB -0.305 62.926 63.200 0.052 0.000 0.763 348 S HN 0.486 nan 8.310 nan 0.000 0.532 349 K N -0.266 120.160 120.400 0.044 0.000 2.373 349 K HA 0.189 4.507 4.320 -0.003 0.000 0.202 349 K C 1.306 177.895 176.600 -0.018 0.000 1.025 349 K CA 0.097 56.384 56.287 -0.001 0.000 1.115 349 K CB 0.046 32.525 32.500 -0.035 0.000 0.858 349 K HN 0.525 nan 8.250 nan 0.000 0.525 350 H N 1.354 120.397 119.070 -0.045 0.000 2.321 350 H HA -0.034 4.520 4.556 -0.003 0.000 0.300 350 H C 1.772 177.126 175.328 0.043 0.000 1.087 350 H CA 1.827 57.877 56.048 0.003 0.000 1.319 350 H CB 0.260 30.115 29.762 0.156 0.000 1.379 350 H HN -0.015 nan 8.280 nan 0.000 0.501 351 M N -0.578 118.947 119.600 -0.124 0.000 2.319 351 M HA -0.071 4.408 4.480 -0.003 0.000 0.265 351 M C 2.472 178.698 176.300 -0.123 0.000 1.068 351 M CA 1.032 56.231 55.300 -0.170 0.000 1.118 351 M CB -0.687 31.902 32.600 -0.019 0.000 1.395 351 M HN 0.320 nan 8.290 nan 0.000 0.435 352 S N 0.712 116.365 115.700 -0.077 0.000 2.387 352 S HA -0.027 4.441 4.470 -0.003 0.000 0.226 352 S C 1.818 176.376 174.600 -0.071 0.000 1.026 352 S CA 0.600 58.766 58.200 -0.057 0.000 0.972 352 S CB 0.026 63.205 63.200 -0.034 0.000 0.814 352 S HN 0.270 nan 8.310 nan 0.000 0.477 353 L N 1.295 122.461 121.223 -0.094 0.000 2.072 353 L HA 0.138 4.476 4.340 -0.003 0.000 0.205 353 L C 2.095 178.927 176.870 -0.063 0.000 1.079 353 L CA 1.270 56.065 54.840 -0.075 0.000 0.752 353 L CB -0.734 41.266 42.059 -0.098 0.000 0.906 353 L HN 0.365 nan 8.230 nan 0.000 0.436 354 L N -0.609 120.539 121.223 -0.125 0.000 2.083 354 L HA -0.079 4.259 4.340 -0.003 0.000 0.209 354 L C 2.397 179.218 176.870 -0.082 0.000 1.083 354 L CA 1.998 56.765 54.840 -0.121 0.000 0.752 354 L CB -0.953 40.946 42.059 -0.266 0.000 0.899 354 L HN 0.220 nan 8.230 nan 0.000 0.433 355 A N -0.768 122.001 122.820 -0.085 0.000 1.873 355 A HA -0.171 4.147 4.320 -0.003 0.000 0.215 355 A C 1.960 179.522 177.584 -0.037 0.000 1.186 355 A CA 1.683 53.687 52.037 -0.055 0.000 0.616 355 A CB -0.804 18.166 19.000 -0.049 0.000 0.823 355 A HN 0.491 nan 8.150 nan 0.000 0.442 356 D N -0.566 119.813 120.400 -0.034 0.000 2.219 356 D HA -0.088 4.550 4.640 -0.003 0.000 0.205 356 D C 1.688 177.978 176.300 -0.016 0.000 0.970 356 D CA 0.807 54.793 54.000 -0.023 0.000 0.851 356 D CB -0.203 40.585 40.800 -0.020 0.000 0.943 356 D HN 0.352 nan 8.370 nan 0.000 0.488 357 L N 0.791 122.007 121.223 -0.012 0.000 2.179 357 L HA -0.005 4.333 4.340 -0.003 0.000 0.208 357 L C 1.716 178.578 176.870 -0.014 0.000 1.096 357 L CA 1.509 56.350 54.840 0.002 0.000 0.779 357 L CB -0.115 41.962 42.059 0.030 0.000 0.922 357 L HN -0.202 nan 8.230 nan 0.000 0.443 358 K N -1.391 118.996 120.400 -0.022 0.000 2.283 358 K HA -0.060 4.258 4.320 -0.003 0.000 0.202 358 K C 1.729 178.313 176.600 -0.027 0.000 1.048 358 K CA 1.394 57.665 56.287 -0.026 0.000 0.948 358 K CB -0.032 32.451 32.500 -0.027 0.000 0.742 358 K HN 0.349 nan 8.250 nan 0.000 0.458 359 T N 1.148 115.687 114.554 -0.025 0.000 2.937 359 T HA -0.054 4.294 4.350 -0.003 0.000 0.260 359 T C 1.670 176.354 174.700 -0.027 0.000 1.051 359 T CA 0.677 62.763 62.100 -0.024 0.000 1.141 359 T CB 0.002 68.858 68.868 -0.020 0.000 0.879 359 T HN 0.172 nan 8.240 nan 0.000 0.459 360 M N 1.014 120.598 119.600 -0.027 0.000 2.117 360 M HA -0.076 4.402 4.480 -0.003 0.000 0.262 360 M C 1.954 178.226 176.300 -0.048 0.000 1.065 360 M CA 1.505 56.785 55.300 -0.033 0.000 1.114 360 M CB -0.305 32.279 32.600 -0.027 0.000 1.361 360 M HN 0.029 nan 8.290 nan 0.000 0.408 361 V N 0.352 120.235 119.914 -0.051 0.000 2.358 361 V HA -0.230 3.888 4.120 -0.003 0.000 0.246 361 V C 2.064 178.126 176.094 -0.053 0.000 1.047 361 V CA 2.117 64.379 62.300 -0.064 0.000 1.035 361 V CB -0.846 30.938 31.823 -0.064 0.000 0.658 361 V HN 0.523 nan 8.190 nan 0.000 0.452 362 E N 0.417 120.592 120.200 -0.041 0.000 2.160 362 E HA -0.184 4.164 4.350 -0.003 0.000 0.195 362 E C 1.895 178.474 176.600 -0.035 0.000 0.991 362 E CA 1.797 58.176 56.400 -0.034 0.000 0.810 362 E CB -0.144 29.540 29.700 -0.027 0.000 0.742 362 E HN 0.778 nan 8.360 nan 0.000 0.466 363 T N -1.390 113.143 114.554 -0.036 0.000 3.129 363 T HA 0.104 4.452 4.350 -0.003 0.000 0.267 363 T C 0.478 175.152 174.700 -0.042 0.000 1.018 363 T CA -0.575 61.504 62.100 -0.035 0.000 0.903 363 T CB 0.220 69.071 68.868 -0.029 0.000 1.067 363 T HN -0.131 nan 8.240 nan 0.000 0.549 364 K N 2.326 122.695 120.400 -0.052 0.000 2.524 364 K HA 0.049 4.367 4.320 -0.003 0.000 0.279 364 K C -0.669 175.895 176.600 -0.061 0.000 0.993 364 K CA 0.472 56.720 56.287 -0.065 0.000 1.030 364 K CB 0.415 32.866 32.500 -0.082 0.000 0.891 364 K HN 0.367 nan 8.250 nan 0.000 0.488 365 K N 2.484 122.845 120.400 -0.065 0.000 2.259 365 K HA 0.453 4.771 4.320 -0.003 0.000 0.249 365 K C -1.172 175.386 176.600 -0.070 0.000 0.942 365 K CA -1.071 55.180 56.287 -0.060 0.000 0.816 365 K CB 2.322 34.790 32.500 -0.052 0.000 1.155 365 K HN 0.275 nan 8.250 nan 0.000 0.428 366 V N 2.134 122.009 119.914 -0.064 0.000 2.525 366 V HA 0.175 4.293 4.120 -0.003 0.000 0.299 366 V C 0.216 176.276 176.094 -0.057 0.000 1.034 366 V CA -0.853 61.406 62.300 -0.068 0.000 0.863 366 V CB 1.732 33.513 31.823 -0.070 0.000 0.999 366 V HN 1.019 nan 8.190 nan 0.000 0.423 367 T N 1.275 115.795 114.554 -0.057 0.000 2.766 367 T HA 0.130 4.478 4.350 -0.003 0.000 0.295 367 T C 1.623 176.297 174.700 -0.043 0.000 1.024 367 T CA 0.242 62.313 62.100 -0.048 0.000 1.018 367 T CB 0.984 69.822 68.868 -0.049 0.000 1.002 367 T HN 0.873 nan 8.240 nan 0.000 0.532 368 S N 0.630 116.308 115.700 -0.036 0.000 2.407 368 S HA -0.207 4.261 4.470 -0.003 0.000 0.235 368 S C 2.014 176.594 174.600 -0.033 0.000 1.036 368 S CA 1.385 59.566 58.200 -0.032 0.000 1.013 368 S CB -1.362 61.822 63.200 -0.027 0.000 0.820 368 S HN 1.078 nan 8.310 nan 0.000 0.476 369 S N 0.586 116.264 115.700 -0.036 0.000 2.607 369 S HA 0.424 4.892 4.470 -0.003 0.000 0.224 369 S C 1.434 176.010 174.600 -0.040 0.000 0.969 369 S CA 0.325 58.504 58.200 -0.035 0.000 0.927 369 S CB -0.716 62.462 63.200 -0.035 0.000 0.772 369 S HN 1.622 nan 8.310 nan 0.000 0.533 370 G N -0.091 108.682 108.800 -0.045 0.000 2.149 370 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.235 370 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.235 370 G C -0.166 174.697 174.900 -0.062 0.000 1.018 370 G CA 0.049 45.118 45.100 -0.051 0.000 0.728 370 G HN 0.690 nan 8.290 nan 0.000 0.508 371 V N 0.691 120.565 119.914 -0.068 0.000 2.680 371 V HA 0.610 4.728 4.120 -0.003 0.000 0.309 371 V C 0.875 176.911 176.094 -0.096 0.000 1.052 371 V CA -1.029 61.221 62.300 -0.084 0.000 0.908 371 V CB 1.959 33.734 31.823 -0.080 0.000 1.001 371 V HN 0.340 nan 8.190 nan 0.000 0.431 372 L N 4.053 125.204 121.223 -0.119 0.000 2.453 372 L HA 0.249 4.587 4.340 -0.003 0.000 0.272 372 L C -0.334 176.460 176.870 -0.127 0.000 1.182 372 L CA -0.044 54.720 54.840 -0.127 0.000 0.858 372 L CB 0.523 42.490 42.059 -0.153 0.000 1.120 372 L HN 0.436 nan 8.230 nan 0.000 0.474 373 L N 5.111 126.272 121.223 -0.104 0.000 2.262 373 L HA 0.386 4.724 4.340 -0.003 0.000 0.288 373 L C -0.633 176.182 176.870 -0.091 0.000 1.035 373 L CA 0.145 54.928 54.840 -0.094 0.000 0.820 373 L CB 0.711 42.729 42.059 -0.069 0.000 1.204 373 L HN 0.389 nan 8.230 nan 0.000 0.424 374 L N 5.125 126.284 121.223 -0.106 0.000 2.297 374 L HA 0.288 4.626 4.340 -0.003 0.000 0.277 374 L C 0.888 177.726 176.870 -0.053 0.000 1.040 374 L CA -0.560 54.228 54.840 -0.086 0.000 0.867 374 L CB 0.967 42.955 42.059 -0.119 0.000 1.244 374 L HN 0.608 nan 8.230 nan 0.000 0.433 375 D N 2.125 122.505 120.400 -0.034 0.000 2.355 375 D HA -0.232 4.406 4.640 -0.003 0.000 0.192 375 D C 0.854 177.157 176.300 0.005 0.000 1.014 375 D CA 1.959 55.951 54.000 -0.015 0.000 0.862 375 D CB 0.367 41.162 40.800 -0.008 0.000 0.986 375 D HN 0.595 nan 8.370 nan 0.000 0.456 376 N N -3.683 115.030 118.700 0.022 0.000 3.418 376 N HA -0.015 4.724 4.740 -0.003 0.000 0.316 376 N C 0.109 175.674 175.510 0.092 0.000 1.601 376 N CA -0.468 52.621 53.050 0.065 0.000 0.805 376 N CB -0.197 38.338 38.487 0.080 0.000 1.873 376 N HN 0.024 nan 8.380 nan 0.000 0.615 377 Y N 1.543 121.863 120.300 0.033 0.000 2.181 377 Y HA -0.259 4.289 4.550 -0.003 0.000 0.284 377 Y C 2.167 178.098 175.900 0.051 0.000 1.179 377 Y CA 3.028 61.157 58.100 0.049 0.000 1.179 377 Y CB -0.588 37.895 38.460 0.038 0.000 0.973 377 Y HN 0.532 nan 8.280 nan 0.000 0.519 378 T N -0.686 113.882 114.554 0.023 0.000 2.684 378 T HA -0.199 4.150 4.350 -0.003 0.000 0.267 378 T C 1.373 176.004 174.700 -0.115 0.000 1.036 378 T CA 1.566 63.633 62.100 -0.056 0.000 1.148 378 T CB -0.430 68.458 68.868 0.034 0.000 0.863 378 T HN 0.374 nan 8.240 nan 0.000 0.436 379 D N 1.104 121.468 120.400 -0.061 0.000 2.123 379 D HA 0.002 4.640 4.640 -0.003 0.000 0.200 379 D C 2.441 178.723 176.300 -0.029 0.000 0.976 379 D CA 0.767 54.742 54.000 -0.042 0.000 0.831 379 D CB -0.262 40.522 40.800 -0.028 0.000 0.974 379 D HN 0.373 nan 8.370 nan 0.000 0.469 380 R N 0.112 120.594 120.500 -0.029 0.000 2.073 380 R HA -0.059 4.279 4.340 -0.003 0.000 0.234 380 R C 2.266 178.609 176.300 0.072 0.000 1.134 380 R CA 0.584 56.758 56.100 0.122 0.000 0.952 380 R CB -0.365 30.040 30.300 0.176 0.000 0.850 380 R HN 0.128 nan 8.270 nan 0.000 0.433 381 I N 1.351 121.779 120.570 -0.238 0.000 2.614 381 I HA -0.216 3.952 4.170 -0.003 0.000 0.258 381 I C 2.389 178.434 176.117 -0.121 0.000 1.189 381 I CA 1.290 62.426 61.300 -0.273 0.000 1.462 381 I CB -0.190 37.442 38.000 -0.613 0.000 1.092 381 I HN 0.153 nan 8.210 nan 0.000 0.442 382 Q N -0.399 119.353 119.800 -0.080 0.000 2.046 382 Q HA -0.151 4.188 4.340 -0.003 0.000 0.200 382 Q C 2.190 178.219 176.000 0.049 0.000 0.975 382 Q CA 2.119 57.912 55.803 -0.018 0.000 0.836 382 Q CB -0.035 28.695 28.738 -0.015 0.000 0.896 382 Q HN 0.385 nan 8.270 nan 0.000 0.428 383 V N 1.091 121.069 119.914 0.107 0.000 2.343 383 V HA -0.282 3.836 4.120 -0.003 0.000 0.247 383 V C 2.343 178.553 176.094 0.194 0.000 1.051 383 V CA 1.601 64.035 62.300 0.223 0.000 1.036 383 V CB -0.532 31.477 31.823 0.309 0.000 0.654 383 V HN 0.408 nan 8.190 nan 0.000 0.451 384 L N -0.674 120.588 121.223 0.064 0.000 2.042 384 L HA -0.201 4.137 4.340 -0.003 0.000 0.210 384 L C 2.812 179.654 176.870 -0.047 0.000 1.076 384 L CA 1.697 56.487 54.840 -0.083 0.000 0.749 384 L CB -0.630 41.310 42.059 -0.197 0.000 0.893 384 L HN 0.246 nan 8.230 nan 0.000 0.432 385 R N -0.100 120.390 120.500 -0.018 0.000 2.083 385 R HA -0.143 4.196 4.340 -0.003 0.000 0.237 385 R C 2.059 178.363 176.300 0.007 0.000 1.137 385 R CA 1.492 57.588 56.100 -0.007 0.000 0.951 385 R CB -0.446 29.850 30.300 -0.007 0.000 0.851 385 R HN 0.498 nan 8.270 nan 0.000 0.434 386 N N 0.602 119.320 118.700 0.029 0.000 2.270 386 N HA -0.141 4.597 4.740 -0.003 0.000 0.181 386 N C 1.804 177.194 175.510 -0.200 0.000 1.016 386 N CA 0.843 53.904 53.050 0.019 0.000 0.870 386 N CB -0.041 38.517 38.487 0.120 0.000 0.979 386 N HN 0.262 nan 8.380 nan 0.000 0.431 387 M N 0.858 120.332 119.600 -0.210 0.000 2.086 387 M HA -0.117 4.361 4.480 -0.003 0.000 0.261 387 M C 1.644 177.720 176.300 -0.373 0.000 1.067 387 M CA 1.426 56.436 55.300 -0.483 0.000 1.116 387 M CB 0.108 32.590 32.600 -0.198 0.000 1.348 387 M HN -0.151 nan 8.290 nan 0.000 0.407 388 V N -0.323 119.476 119.914 -0.192 0.000 2.719 388 V HA -0.217 3.901 4.120 -0.003 0.000 0.252 388 V C 2.282 178.312 176.094 -0.106 0.000 1.065 388 V CA 1.888 64.099 62.300 -0.149 0.000 1.086 388 V CB -1.212 30.552 31.823 -0.098 0.000 0.700 388 V HN 0.593 nan 8.190 nan 0.000 0.467 389 H N 0.071 119.034 119.070 -0.177 0.000 2.326 389 H HA -0.152 4.402 4.556 -0.003 0.000 0.301 389 H C 2.226 177.447 175.328 -0.178 0.000 1.081 389 H CA 2.190 58.167 56.048 -0.118 0.000 1.334 389 H CB -0.603 29.117 29.762 -0.070 0.000 1.385 389 H HN 0.404 nan 8.280 nan 0.000 0.504 390 C N 0.697 119.682 119.300 -0.525 0.000 2.429 390 C HA 0.031 4.489 4.460 -0.003 0.000 0.277 390 C C 3.126 178.015 174.990 -0.168 0.000 1.262 390 C CA 0.936 59.520 59.018 -0.723 0.000 1.733 390 C CB -1.339 25.482 27.740 -1.531 0.000 2.010 390 C HN 0.765 nan 8.230 nan 0.000 0.483 391 A N 0.685 123.410 122.820 -0.157 0.000 1.908 391 A HA -0.277 4.041 4.320 -0.003 0.000 0.218 391 A C 1.846 179.394 177.584 -0.060 0.000 1.181 391 A CA 2.440 54.468 52.037 -0.015 0.000 0.627 391 A CB -0.779 18.162 19.000 -0.098 0.000 0.818 391 A HN 0.570 nan 8.150 nan 0.000 0.445 392 D N -0.639 119.706 120.400 -0.092 0.000 2.219 392 D HA -0.045 4.593 4.640 -0.003 0.000 0.205 392 D C 1.038 177.407 176.300 0.116 0.000 0.970 392 D CA 0.761 54.766 54.000 0.008 0.000 0.851 392 D CB -0.104 40.750 40.800 0.090 0.000 0.943 392 D HN 0.407 nan 8.370 nan 0.000 0.488 393 L N 0.383 121.649 121.223 0.072 0.000 3.034 393 L HA 0.221 4.559 4.340 -0.003 0.000 0.245 393 L C 1.292 178.321 176.870 0.264 0.000 1.295 393 L CA -0.065 54.866 54.840 0.150 0.000 1.068 393 L CB 0.287 42.370 42.059 0.039 0.000 1.426 393 L HN 0.012 nan 8.230 nan 0.000 0.531 394 S N -3.024 112.791 115.700 0.191 0.000 2.593 394 S HA -0.018 4.451 4.470 -0.003 0.000 0.217 394 S C 1.183 175.749 174.600 -0.056 0.000 0.966 394 S CA -0.006 58.296 58.200 0.169 0.000 0.914 394 S CB -0.270 63.030 63.200 0.166 0.000 0.776 394 S HN 0.522 nan 8.310 nan 0.000 0.523 395 N N 2.737 121.389 118.700 -0.080 0.000 2.069 395 N HA -0.039 4.699 4.740 -0.003 0.000 0.191 395 N C -1.364 174.032 175.510 -0.191 0.000 1.031 395 N CA 1.347 54.358 53.050 -0.066 0.000 0.852 395 N CB -0.725 37.775 38.487 0.022 0.000 1.018 395 N HN 0.432 nan 8.380 nan 0.000 0.423 396 P HA -0.010 nan 4.420 nan 0.000 0.245 396 P C 0.726 177.698 177.300 -0.548 0.000 1.212 396 P CA 1.043 63.410 63.100 -1.221 0.000 0.774 396 P CB 0.040 31.265 31.700 -0.792 0.000 0.999 397 T N -5.135 109.230 114.554 -0.314 0.000 3.069 397 T HA 0.176 4.524 4.350 -0.003 0.000 0.252 397 T C 0.875 175.620 174.700 0.076 0.000 1.053 397 T CA -0.127 61.861 62.100 -0.188 0.000 0.964 397 T CB -0.143 68.487 68.868 -0.396 0.000 1.005 397 T HN -0.166 nan 8.240 nan 0.000 0.532 398 K N 2.608 123.028 120.400 0.034 0.000 2.179 398 K HA 0.438 4.756 4.320 -0.003 0.000 0.238 398 K C 0.651 177.314 176.600 0.105 0.000 1.033 398 K CA -0.300 56.032 56.287 0.075 0.000 0.926 398 K CB 0.672 33.208 32.500 0.059 0.000 1.151 398 K HN 0.449 nan 8.250 nan 0.000 0.492 399 S N 0.185 115.943 115.700 0.096 0.000 2.558 399 S HA -0.047 4.421 4.470 -0.003 0.000 0.288 399 S C 1.354 175.991 174.600 0.063 0.000 1.318 399 S CA -0.493 57.743 58.200 0.061 0.000 1.056 399 S CB 0.286 63.504 63.200 0.029 0.000 0.853 399 S HN 0.542 nan 8.310 nan 0.000 0.505 400 L N 1.895 123.117 121.223 -0.002 0.000 2.137 400 L HA -0.195 4.143 4.340 -0.003 0.000 0.213 400 L C 2.538 179.315 176.870 -0.154 0.000 1.085 400 L CA 2.542 57.329 54.840 -0.088 0.000 0.760 400 L CB -1.001 40.860 42.059 -0.329 0.000 0.893 400 L HN 1.037 nan 8.230 nan 0.000 0.434 401 E N -0.763 119.348 120.200 -0.149 0.000 2.047 401 E HA -0.219 4.129 4.350 -0.003 0.000 0.191 401 E C 2.130 178.619 176.600 -0.184 0.000 0.987 401 E CA 1.538 57.825 56.400 -0.188 0.000 0.799 401 E CB -0.422 29.177 29.700 -0.169 0.000 0.752 401 E HN 0.603 nan 8.360 nan 0.000 0.449 402 L N -0.029 121.145 121.223 -0.082 0.000 2.027 402 L HA -0.140 4.198 4.340 -0.003 0.000 0.206 402 L C 2.772 179.704 176.870 0.102 0.000 1.074 402 L CA 1.267 56.064 54.840 -0.072 0.000 0.745 402 L CB -0.779 41.367 42.059 0.145 0.000 0.898 402 L HN 0.234 nan 8.230 nan 0.000 0.433 403 Y N 1.464 121.847 120.300 0.140 0.000 2.207 403 Y HA -0.225 4.323 4.550 -0.003 0.000 0.287 403 Y C 2.640 178.669 175.900 0.216 0.000 1.156 403 Y CA 1.352 59.621 58.100 0.282 0.000 1.182 403 Y CB -0.384 38.214 38.460 0.230 0.000 0.979 403 Y HN 0.022 nan 8.280 nan 0.000 0.521 404 R N -0.355 120.110 120.500 -0.058 0.000 2.148 404 R HA -0.143 4.196 4.340 -0.003 0.000 0.227 404 R C 2.276 178.509 176.300 -0.113 0.000 1.103 404 R CA 1.495 57.512 56.100 -0.137 0.000 0.983 404 R CB -0.196 29.976 30.300 -0.215 0.000 0.874 404 R HN 0.494 nan 8.270 nan 0.000 0.451 405 Q N -1.076 118.598 119.800 -0.211 0.000 2.137 405 Q HA -0.120 4.218 4.340 -0.003 0.000 0.198 405 Q C 1.534 177.483 176.000 -0.084 0.000 0.960 405 Q CA 1.131 56.732 55.803 -0.337 0.000 0.847 405 Q CB 0.058 28.264 28.738 -0.887 0.000 0.915 405 Q HN 0.446 nan 8.270 nan 0.000 0.448 406 W N 0.054 121.428 121.300 0.123 0.000 2.381 406 W HA -0.131 4.527 4.660 -0.004 0.000 0.301 406 W C 2.301 178.862 176.519 0.070 0.000 1.205 406 W CA 0.867 58.362 57.345 0.251 0.000 1.285 406 W CB 0.010 29.687 29.460 0.361 0.000 1.133 406 W HN 0.070 nan 8.180 nan 0.000 0.521 407 T N -0.004 114.675 114.554 0.207 0.000 2.746 407 T HA -0.194 4.154 4.350 -0.003 0.000 0.267 407 T C 1.054 175.697 174.700 -0.095 0.000 1.039 407 T CA 1.703 63.780 62.100 -0.038 0.000 1.142 407 T CB -0.473 68.304 68.868 -0.152 0.000 0.866 407 T HN 0.027 nan 8.240 nan 0.000 0.444 408 D N 0.649 121.027 120.400 -0.037 0.000 2.218 408 D HA -0.017 4.622 4.640 -0.003 0.000 0.204 408 D C 2.348 178.611 176.300 -0.061 0.000 0.976 408 D CA 0.801 54.768 54.000 -0.055 0.000 0.853 408 D CB -0.124 40.654 40.800 -0.037 0.000 0.939 408 D HN 0.324 nan 8.370 nan 0.000 0.481 409 R N 0.015 120.525 120.500 0.017 0.000 2.055 409 R HA -0.017 4.321 4.340 -0.003 0.000 0.228 409 R C 2.430 178.684 176.300 -0.077 0.000 1.143 409 R CA 0.533 56.673 56.100 0.066 0.000 0.945 409 R CB -0.412 30.063 30.300 0.292 0.000 0.841 409 R HN 0.107 nan 8.270 nan 0.000 0.429 410 I N 0.552 120.971 120.570 -0.252 0.000 2.208 410 I HA -0.299 3.870 4.170 -0.003 0.000 0.245 410 I C 1.849 177.422 176.117 -0.908 0.000 1.097 410 I CA 1.499 62.311 61.300 -0.814 0.000 1.363 410 I CB 0.048 37.245 38.000 -1.337 0.000 1.051 410 I HN 0.166 nan 8.210 nan 0.000 0.413 411 M N -0.138 119.044 119.600 -0.697 0.000 2.296 411 M HA -0.174 4.304 4.480 -0.003 0.000 0.265 411 M C 2.123 178.039 176.300 -0.641 0.000 1.064 411 M CA 1.331 56.170 55.300 -0.768 0.000 1.109 411 M CB -1.406 30.816 32.600 -0.629 0.000 1.396 411 M HN 0.394 nan 8.290 nan 0.000 0.430 412 E N 0.076 120.094 120.200 -0.303 0.000 2.046 412 E HA -0.210 4.138 4.350 -0.003 0.000 0.190 412 E C 1.893 178.468 176.600 -0.042 0.000 0.982 412 E CA 1.111 57.462 56.400 -0.083 0.000 0.800 412 E CB 0.089 29.780 29.700 -0.015 0.000 0.756 412 E HN 0.581 nan 8.360 nan 0.000 0.449 413 E N -0.431 119.716 120.200 -0.089 0.000 2.038 413 E HA -0.196 4.152 4.350 -0.003 0.000 0.195 413 E C 1.967 178.644 176.600 0.130 0.000 1.000 413 E CA 1.256 57.666 56.400 0.016 0.000 0.803 413 E CB -0.121 29.590 29.700 0.019 0.000 0.750 413 E HN 0.183 nan 8.360 nan 0.000 0.448 414 F N -0.022 119.826 119.950 -0.170 0.000 2.126 414 F HA -0.183 4.341 4.527 -0.004 0.000 0.299 414 F C 2.181 177.969 175.800 -0.021 0.000 1.096 414 F CA 0.878 58.783 58.000 -0.158 0.000 1.255 414 F CB -0.986 37.844 39.000 -0.284 0.000 0.997 414 F HN 0.131 nan 8.300 nan 0.000 0.479 415 F N 0.101 120.123 119.950 0.119 0.000 2.293 415 F HA -0.126 4.400 4.527 -0.002 0.000 0.300 415 F C 2.463 178.262 175.800 -0.002 0.000 1.086 415 F CA 0.633 58.647 58.000 0.024 0.000 1.375 415 F CB -1.231 37.762 39.000 -0.012 0.000 1.045 415 F HN 0.068 nan 8.300 nan 0.000 0.516 416 Q N 0.196 120.111 119.800 0.192 0.000 2.079 416 Q HA -0.229 4.109 4.340 -0.003 0.000 0.200 416 Q C 2.289 178.307 176.000 0.031 0.000 0.974 416 Q CA 1.431 57.288 55.803 0.091 0.000 0.840 416 Q CB -0.337 28.441 28.738 0.067 0.000 0.898 416 Q HN 0.531 nan 8.270 nan 0.000 0.430 417 Q N -0.753 119.054 119.800 0.011 0.000 2.084 417 Q HA -0.122 4.216 4.340 -0.003 0.000 0.202 417 Q C 1.865 177.850 176.000 -0.025 0.000 0.978 417 Q CA 1.541 57.270 55.803 -0.122 0.000 0.844 417 Q CB -0.282 28.362 28.738 -0.157 0.000 0.898 417 Q HN 0.412 nan 8.270 nan 0.000 0.426 418 G N 0.325 109.163 108.800 0.062 0.000 2.432 418 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.219 418 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.219 418 G C 0.782 175.721 174.900 0.064 0.000 1.135 418 G CA 1.038 46.186 45.100 0.079 0.000 0.767 418 G HN 0.392 nan 8.290 nan 0.000 0.550 419 D N 0.441 120.870 120.400 0.049 0.000 2.144 419 D HA -0.007 4.631 4.640 -0.003 0.000 0.200 419 D C 2.448 178.789 176.300 0.068 0.000 0.978 419 D CA 0.744 54.770 54.000 0.043 0.000 0.833 419 D CB -0.067 40.751 40.800 0.029 0.000 0.961 419 D HN 0.275 nan 8.370 nan 0.000 0.470 420 K N 0.599 121.041 120.400 0.069 0.000 1.985 420 K HA -0.116 4.202 4.320 -0.003 0.000 0.210 420 K C 2.073 178.805 176.600 0.221 0.000 1.047 420 K CA 1.002 57.367 56.287 0.129 0.000 0.932 420 K CB -0.133 32.415 32.500 0.079 0.000 0.716 420 K HN 0.148 nan 8.250 nan 0.000 0.439 421 E N 0.352 120.722 120.200 0.283 0.000 2.136 421 E HA -0.263 4.085 4.350 -0.003 0.000 0.202 421 E C 2.141 178.822 176.600 0.136 0.000 1.019 421 E CA 1.337 57.889 56.400 0.255 0.000 0.819 421 E CB -0.055 29.779 29.700 0.223 0.000 0.739 421 E HN 0.187 nan 8.360 nan 0.000 0.458 422 R N 0.701 121.265 120.500 0.108 0.000 2.092 422 R HA -0.134 4.204 4.340 -0.003 0.000 0.231 422 R C 1.806 178.149 176.300 0.071 0.000 1.119 422 R CA 1.338 57.487 56.100 0.081 0.000 0.970 422 R CB 0.098 30.446 30.300 0.079 0.000 0.864 422 R HN 0.185 nan 8.270 nan 0.000 0.440 423 E N -0.375 119.871 120.200 0.076 0.000 2.274 423 E HA -0.125 4.224 4.350 -0.003 0.000 0.194 423 E C 1.725 178.358 176.600 0.055 0.000 0.996 423 E CA 0.668 57.105 56.400 0.062 0.000 0.840 423 E CB 0.180 29.919 29.700 0.065 0.000 0.772 423 E HN 0.279 nan 8.360 nan 0.000 0.491 424 R N -0.574 119.964 120.500 0.064 0.000 2.254 424 R HA 0.121 4.459 4.340 -0.003 0.000 0.195 424 R C 1.260 177.573 176.300 0.022 0.000 0.957 424 R CA 0.748 56.871 56.100 0.038 0.000 1.024 424 R CB 0.575 30.893 30.300 0.030 0.000 0.952 424 R HN 0.246 nan 8.270 nan 0.000 0.484 425 G N 1.562 110.380 108.800 0.031 0.000 2.141 425 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.242 425 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.242 425 G C 0.213 175.123 174.900 0.016 0.000 0.982 425 G CA 0.186 45.299 45.100 0.021 0.000 0.662 425 G HN 0.147 nan 8.290 nan 0.000 0.527 426 M N 0.116 119.729 119.600 0.021 0.000 2.198 426 M HA 0.437 4.915 4.480 -0.003 0.000 0.315 426 M C 0.751 177.069 176.300 0.029 0.000 1.134 426 M CA 0.049 55.357 55.300 0.013 0.000 1.171 426 M CB 0.404 33.010 32.600 0.009 0.000 1.413 426 M HN 0.200 nan 8.290 nan 0.000 0.467 427 E N 1.402 121.615 120.200 0.022 0.000 2.313 427 E HA 0.248 4.596 4.350 -0.003 0.000 0.276 427 E C -0.974 175.650 176.600 0.040 0.000 1.031 427 E CA -0.226 56.190 56.400 0.027 0.000 0.857 427 E CB 0.671 30.381 29.700 0.017 0.000 1.040 427 E HN 0.335 nan 8.360 nan 0.000 0.408 428 I N 2.544 123.140 120.570 0.044 0.000 2.365 428 I HA 0.150 4.318 4.170 -0.003 0.000 0.291 428 I C 0.009 176.148 176.117 0.037 0.000 1.004 428 I CA -0.682 60.648 61.300 0.051 0.000 1.311 428 I CB 1.205 39.238 38.000 0.055 0.000 1.401 428 I HN 0.372 nan 8.210 nan 0.000 0.491 429 S N 7.143 122.861 115.700 0.029 0.000 2.510 429 S HA 0.132 4.601 4.470 -0.003 0.000 0.279 429 S C -1.597 173.015 174.600 0.019 0.000 1.284 429 S CA -0.952 57.253 58.200 0.009 0.000 1.059 429 S CB 0.481 63.667 63.200 -0.024 0.000 0.901 429 S HN 0.491 nan 8.310 nan 0.000 0.491 430 P HA -0.168 nan 4.420 nan 0.000 0.221 430 P C 0.669 178.002 177.300 0.054 0.000 1.140 430 P CA 1.581 64.700 63.100 0.032 0.000 0.797 430 P CB 0.001 31.713 31.700 0.020 0.000 0.756 431 M N -3.820 115.812 119.600 0.053 0.000 2.379 431 M HA 0.054 4.532 4.480 -0.003 0.000 0.265 431 M C 0.997 177.416 176.300 0.198 0.000 1.095 431 M CA 0.385 55.745 55.300 0.100 0.000 1.075 431 M CB 0.334 32.954 32.600 0.034 0.000 1.443 431 M HN -0.101 nan 8.290 nan 0.000 0.519 432 C N 0.836 120.225 119.300 0.147 0.000 2.697 432 C HA 0.110 4.569 4.460 -0.003 0.000 0.267 432 C C 0.887 176.058 174.990 0.301 0.000 1.278 432 C CA -0.350 58.819 59.018 0.252 0.000 1.708 432 C CB -1.297 26.488 27.740 0.074 0.000 1.860 432 C HN 0.335 nan 8.230 nan 0.000 0.589 433 D N 1.784 122.290 120.400 0.176 0.000 2.494 433 D HA 0.059 4.697 4.640 -0.003 0.000 0.217 433 D C 1.452 177.616 176.300 -0.227 0.000 1.153 433 D CA 0.008 54.007 54.000 -0.003 0.000 0.954 433 D CB 0.406 41.220 40.800 0.023 0.000 1.034 433 D HN 0.540 nan 8.370 nan 0.000 0.518 434 K N 2.651 122.664 120.400 -0.646 0.000 2.173 434 K HA -0.230 4.088 4.320 -0.003 0.000 0.207 434 K C 0.930 177.128 176.600 -0.669 0.000 1.046 434 K CA 1.283 56.831 56.287 -1.231 0.000 0.929 434 K CB -0.266 31.439 32.500 -1.324 0.000 0.720 434 K HN 0.390 nan 8.250 nan 0.000 0.453 435 H N 0.275 119.198 119.070 -0.246 0.000 2.546 435 H HA -0.006 4.549 4.556 -0.002 0.000 0.277 435 H C 1.754 177.025 175.328 -0.094 0.000 1.004 435 H CA 1.637 57.599 56.048 -0.143 0.000 1.231 435 H CB 0.283 29.991 29.762 -0.089 0.000 1.382 435 H HN 0.731 nan 8.280 nan 0.000 0.580 436 T N -3.027 111.519 114.554 -0.013 0.000 3.177 436 T HA 0.353 4.701 4.350 -0.003 0.000 0.262 436 T C 1.162 175.876 174.700 0.023 0.000 0.959 436 T CA 0.267 62.377 62.100 0.017 0.000 0.996 436 T CB -0.380 68.509 68.868 0.035 0.000 1.185 436 T HN 0.215 nan 8.240 nan 0.000 0.486 437 A N 2.140 124.983 122.820 0.038 0.000 2.545 437 A HA 0.505 4.823 4.320 -0.003 0.000 0.253 437 A C 0.526 178.190 177.584 0.133 0.000 1.074 437 A CA 0.118 52.226 52.037 0.118 0.000 0.760 437 A CB -0.322 18.831 19.000 0.255 0.000 1.005 437 A HN 0.528 nan 8.150 nan 0.000 0.506 438 S N 2.753 118.511 115.700 0.097 0.000 2.448 438 S HA 0.275 4.743 4.470 -0.003 0.000 0.279 438 S C 1.359 176.015 174.600 0.092 0.000 1.195 438 S CA -0.560 57.692 58.200 0.086 0.000 1.051 438 S CB 0.217 63.449 63.200 0.052 0.000 0.948 438 S HN 0.588 nan 8.310 nan 0.000 0.493 439 V N 5.755 125.737 119.914 0.114 0.000 2.255 439 V HA -0.156 3.962 4.120 -0.003 0.000 0.247 439 V C 2.271 178.357 176.094 -0.012 0.000 1.051 439 V CA 2.047 64.376 62.300 0.048 0.000 1.018 439 V CB -1.001 30.864 31.823 0.069 0.000 0.641 439 V HN 0.733 nan 8.190 nan 0.000 0.445 440 E N 0.552 120.792 120.200 0.066 0.000 2.033 440 E HA -0.234 4.115 4.350 -0.003 0.000 0.199 440 E C 2.207 178.833 176.600 0.042 0.000 1.011 440 E CA 1.539 58.011 56.400 0.120 0.000 0.815 440 E CB -0.422 29.365 29.700 0.144 0.000 0.755 440 E HN 0.519 nan 8.360 nan 0.000 0.451 441 K N 0.293 120.717 120.400 0.040 0.000 2.152 441 K HA -0.105 4.213 4.320 -0.003 0.000 0.206 441 K C 2.299 178.912 176.600 0.022 0.000 1.048 441 K CA 1.452 57.758 56.287 0.032 0.000 0.933 441 K CB -0.187 32.329 32.500 0.027 0.000 0.721 441 K HN 0.213 nan 8.250 nan 0.000 0.447 442 S N 0.325 116.030 115.700 0.008 0.000 2.436 442 S HA -0.087 4.381 4.470 -0.003 0.000 0.228 442 S C 1.959 176.574 174.600 0.026 0.000 1.014 442 S CA 0.468 58.676 58.200 0.013 0.000 0.950 442 S CB 0.030 63.233 63.200 0.005 0.000 0.784 442 S HN 0.117 nan 8.310 nan 0.000 0.504 443 Q N 1.434 121.196 119.800 -0.063 0.000 2.079 443 Q HA 0.104 4.442 4.340 -0.003 0.000 0.200 443 Q C 2.404 178.466 176.000 0.103 0.000 0.974 443 Q CA 1.337 57.106 55.803 -0.057 0.000 0.840 443 Q CB -1.056 27.333 28.738 -0.582 0.000 0.898 443 Q HN 0.524 nan 8.270 nan 0.000 0.430 444 V N -0.175 119.782 119.914 0.072 0.000 2.407 444 V HA -0.176 3.942 4.120 -0.003 0.000 0.248 444 V C 2.114 178.284 176.094 0.126 0.000 1.055 444 V CA 1.869 64.244 62.300 0.124 0.000 1.049 444 V CB -0.969 30.919 31.823 0.109 0.000 0.662 444 V HN 0.441 nan 8.190 nan 0.000 0.455 445 G N -1.282 107.581 108.800 0.105 0.000 2.464 445 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.217 445 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.217 445 G C 1.469 176.483 174.900 0.190 0.000 1.138 445 G CA 0.509 45.657 45.100 0.080 0.000 0.793 445 G HN 0.452 nan 8.290 nan 0.000 0.539 446 F N 1.608 121.591 119.950 0.055 0.000 2.113 446 F HA 0.067 4.592 4.527 -0.003 0.000 0.297 446 F C 2.374 178.248 175.800 0.123 0.000 1.103 446 F CA 0.804 58.851 58.000 0.078 0.000 1.248 446 F CB -0.298 38.732 39.000 0.050 0.000 0.999 446 F HN 0.095 nan 8.300 nan 0.000 0.475 447 I N 0.086 120.671 120.570 0.025 0.000 2.163 447 I HA -0.279 3.889 4.170 -0.003 0.000 0.240 447 I C 2.105 178.266 176.117 0.072 0.000 1.081 447 I CA 1.536 62.815 61.300 -0.035 0.000 1.353 447 I CB -0.635 37.412 38.000 0.079 0.000 1.054 447 I HN 0.025 nan 8.210 nan 0.000 0.407 448 D N 0.242 120.730 120.400 0.146 0.000 2.104 448 D HA -0.205 4.433 4.640 -0.003 0.000 0.194 448 D C 1.957 178.426 176.300 0.282 0.000 0.994 448 D CA 1.759 55.883 54.000 0.206 0.000 0.830 448 D CB -0.310 40.648 40.800 0.263 0.000 0.959 448 D HN 0.318 nan 8.370 nan 0.000 0.452 449 Y N -0.555 119.786 120.300 0.067 0.000 2.523 449 Y HA 0.258 4.807 4.550 -0.002 0.000 0.279 449 Y C 1.964 177.919 175.900 0.092 0.000 1.139 449 Y CA 0.103 58.257 58.100 0.089 0.000 1.296 449 Y CB 0.412 38.932 38.460 0.100 0.000 1.045 449 Y HN -0.003 nan 8.280 nan 0.000 0.538 450 I N -3.049 117.592 120.570 0.119 0.000 4.079 450 I HA -0.066 4.102 4.170 -0.003 0.000 0.276 450 I C 1.541 177.601 176.117 -0.095 0.000 1.146 450 I CA 0.314 61.612 61.300 -0.004 0.000 1.324 450 I CB 0.067 37.956 38.000 -0.184 0.000 1.638 450 I HN -0.292 nan 8.210 nan 0.000 0.436 451 V N 0.709 120.463 119.914 -0.267 0.000 2.407 451 V HA -0.238 3.880 4.120 -0.003 0.000 0.245 451 V C 2.356 178.541 176.094 0.153 0.000 1.041 451 V CA 2.206 64.437 62.300 -0.114 0.000 1.040 451 V CB -0.904 30.763 31.823 -0.259 0.000 0.671 451 V HN 0.442 nan 8.190 nan 0.000 0.455 452 H N 1.246 120.345 119.070 0.049 0.000 2.326 452 H HA -0.064 4.491 4.556 -0.003 0.000 0.301 452 H C -0.149 175.252 175.328 0.122 0.000 1.081 452 H CA 2.029 58.139 56.048 0.103 0.000 1.334 452 H CB -1.065 28.737 29.762 0.066 0.000 1.385 452 H HN 0.305 nan 8.280 nan 0.000 0.504 453 P HA -0.164 nan 4.420 nan 0.000 0.216 453 P C 1.592 178.910 177.300 0.030 0.000 1.150 453 P CA 1.090 64.226 63.100 0.059 0.000 0.837 453 P CB -0.041 31.714 31.700 0.093 0.000 0.786 454 L N -1.696 119.569 121.223 0.071 0.000 2.005 454 L HA -0.041 4.297 4.340 -0.003 0.000 0.207 454 L C 2.053 178.878 176.870 -0.075 0.000 1.072 454 L CA 1.772 56.610 54.840 -0.005 0.000 0.744 454 L CB -1.531 40.495 42.059 -0.055 0.000 0.895 454 L HN -0.052 nan 8.230 nan 0.000 0.433 455 W N 0.430 121.702 121.300 -0.047 0.000 2.402 455 W HA -0.107 4.551 4.660 -0.003 0.000 0.286 455 W C 2.648 179.135 176.519 -0.053 0.000 1.221 455 W CA 1.386 58.716 57.345 -0.025 0.000 1.257 455 W CB -0.120 29.297 29.460 -0.071 0.000 1.120 455 W HN 0.350 nan 8.180 nan 0.000 0.551 456 E N -0.248 119.950 120.200 -0.004 0.000 2.110 456 E HA -0.201 4.147 4.350 -0.003 0.000 0.193 456 E C 1.698 178.294 176.600 -0.008 0.000 0.988 456 E CA 1.949 58.285 56.400 -0.107 0.000 0.804 456 E CB -0.168 29.344 29.700 -0.313 0.000 0.745 456 E HN 0.115 nan 8.360 nan 0.000 0.458 457 T N 0.760 115.318 114.554 0.007 0.000 2.777 457 T HA -0.156 4.192 4.350 -0.003 0.000 0.266 457 T C 1.244 175.965 174.700 0.035 0.000 1.040 457 T CA 1.041 63.146 62.100 0.008 0.000 1.141 457 T CB -0.464 68.407 68.868 0.005 0.000 0.868 457 T HN 0.437 nan 8.240 nan 0.000 0.444 458 W N 2.146 123.374 121.300 -0.121 0.000 2.358 458 W HA -0.105 4.553 4.660 -0.003 0.000 0.303 458 W C 2.422 178.914 176.519 -0.045 0.000 1.208 458 W CA 1.141 58.406 57.345 -0.134 0.000 1.274 458 W CB -0.412 28.863 29.460 -0.307 0.000 1.138 458 W HN 0.297 nan 8.180 nan 0.000 0.515 459 A N 0.679 123.556 122.820 0.094 0.000 1.933 459 A HA -0.258 4.060 4.320 -0.003 0.000 0.218 459 A C 1.549 179.065 177.584 -0.113 0.000 1.175 459 A CA 2.291 54.328 52.037 0.001 0.000 0.628 459 A CB -1.083 17.960 19.000 0.072 0.000 0.814 459 A HN 0.319 nan 8.150 nan 0.000 0.444 460 D N -0.815 119.525 120.400 -0.100 0.000 2.097 460 D HA -0.108 4.530 4.640 -0.003 0.000 0.197 460 D C 1.800 177.995 176.300 -0.174 0.000 0.984 460 D CA 1.152 55.087 54.000 -0.109 0.000 0.826 460 D CB -0.169 40.587 40.800 -0.074 0.000 0.973 460 D HN 0.323 nan 8.370 nan 0.000 0.460 461 L N 0.450 121.520 121.223 -0.255 0.000 2.083 461 L HA -0.073 4.265 4.340 -0.003 0.000 0.209 461 L C 1.591 178.232 176.870 -0.381 0.000 1.083 461 L CA 1.294 55.936 54.840 -0.330 0.000 0.752 461 L CB -0.195 41.592 42.059 -0.455 0.000 0.899 461 L HN 0.135 nan 8.230 nan 0.000 0.433 462 V N -1.863 117.771 119.914 -0.466 0.000 3.099 462 V HA 0.262 4.380 4.120 -0.003 0.000 0.356 462 V C 0.656 176.624 176.094 -0.210 0.000 1.364 462 V CA -0.424 61.651 62.300 -0.374 0.000 1.229 462 V CB -1.134 30.391 31.823 -0.497 0.000 1.227 462 V HN 0.528 nan 8.190 nan 0.000 0.493 463 Q N 3.273 122.973 119.800 -0.167 0.000 2.398 463 Q HA 0.065 4.403 4.340 -0.003 0.000 0.329 463 Q C -1.549 174.399 176.000 -0.088 0.000 1.079 463 Q CA 0.587 56.327 55.803 -0.105 0.000 1.041 463 Q CB 0.890 29.575 28.738 -0.089 0.000 1.084 463 Q HN 0.513 nan 8.270 nan 0.000 0.386 464 P HA 0.163 nan 4.420 nan 0.000 0.276 464 P C -0.735 176.535 177.300 -0.050 0.000 1.585 464 P CA -0.137 62.931 63.100 -0.053 0.000 1.162 464 P CB 0.621 32.297 31.700 -0.039 0.000 1.556 465 D N 1.061 121.426 120.400 -0.059 0.000 2.309 465 D HA -0.069 4.569 4.640 -0.003 0.000 0.212 465 D C 1.389 177.661 176.300 -0.046 0.000 0.968 465 D CA 0.952 54.923 54.000 -0.048 0.000 0.882 465 D CB -0.107 40.668 40.800 -0.042 0.000 0.918 465 D HN 0.256 nan 8.370 nan 0.000 0.503 466 A N 0.121 122.924 122.820 -0.028 0.000 2.500 466 A HA 0.108 4.426 4.320 -0.003 0.000 0.267 466 A C 1.764 179.331 177.584 -0.030 0.000 1.290 466 A CA -0.202 51.833 52.037 -0.003 0.000 0.928 466 A CB 0.379 19.486 19.000 0.179 0.000 1.066 466 A HN -0.120 nan 8.150 nan 0.000 0.516 467 Q N 1.023 120.801 119.800 -0.038 0.000 2.046 467 Q HA -0.146 4.192 4.340 -0.003 0.000 0.200 467 Q C 1.103 177.075 176.000 -0.046 0.000 0.975 467 Q CA 2.147 57.933 55.803 -0.028 0.000 0.836 467 Q CB -0.171 28.555 28.738 -0.020 0.000 0.896 467 Q HN 0.626 nan 8.270 nan 0.000 0.428 468 D N -0.309 120.051 120.400 -0.067 0.000 2.158 468 D HA -0.175 4.463 4.640 -0.003 0.000 0.197 468 D C 1.828 178.062 176.300 -0.110 0.000 0.995 468 D CA 1.146 55.103 54.000 -0.071 0.000 0.846 468 D CB -0.138 40.618 40.800 -0.072 0.000 0.941 468 D HN 0.366 nan 8.370 nan 0.000 0.456 469 I N 0.040 120.488 120.570 -0.204 0.000 2.353 469 I HA -0.208 3.961 4.170 -0.003 0.000 0.248 469 I C 2.275 178.269 176.117 -0.206 0.000 1.119 469 I CA 0.324 61.436 61.300 -0.314 0.000 1.417 469 I CB -0.010 37.638 38.000 -0.587 0.000 1.078 469 I HN -0.047 nan 8.210 nan 0.000 0.421 470 L N 0.566 121.725 121.223 -0.106 0.000 2.093 470 L HA -0.215 4.123 4.340 -0.003 0.000 0.208 470 L C 1.974 178.856 176.870 0.020 0.000 1.085 470 L CA 1.848 56.676 54.840 -0.020 0.000 0.755 470 L CB -0.646 41.431 42.059 0.031 0.000 0.904 470 L HN 0.192 nan 8.230 nan 0.000 0.435 471 D N -1.465 118.937 120.400 0.004 0.000 2.144 471 D HA -0.150 4.488 4.640 -0.003 0.000 0.199 471 D C 2.043 178.357 176.300 0.024 0.000 0.984 471 D CA 1.706 55.719 54.000 0.023 0.000 0.834 471 D CB -0.153 40.655 40.800 0.013 0.000 0.955 471 D HN 0.308 nan 8.370 nan 0.000 0.465 472 T N 1.373 115.927 114.554 0.001 0.000 2.777 472 T HA -0.108 4.240 4.350 -0.003 0.000 0.266 472 T C 1.895 176.605 174.700 0.017 0.000 1.040 472 T CA 0.284 62.392 62.100 0.013 0.000 1.141 472 T CB -0.268 68.607 68.868 0.011 0.000 0.868 472 T HN 0.007 nan 8.240 nan 0.000 0.444 473 L N 1.744 122.954 121.223 -0.021 0.000 1.990 473 L HA -0.103 4.235 4.340 -0.003 0.000 0.213 473 L C 2.200 179.113 176.870 0.071 0.000 1.072 473 L CA 1.881 56.714 54.840 -0.012 0.000 0.755 473 L CB -0.796 41.254 42.059 -0.015 0.000 0.889 473 L HN 0.264 nan 8.230 nan 0.000 0.432 474 E N -0.910 119.341 120.200 0.085 0.000 2.338 474 E HA -0.186 4.162 4.350 -0.003 0.000 0.197 474 E C 1.541 178.201 176.600 0.101 0.000 1.007 474 E CA 0.983 57.432 56.400 0.081 0.000 0.849 474 E CB -0.037 29.702 29.700 0.066 0.000 0.774 474 E HN 0.565 nan 8.360 nan 0.000 0.506 475 D N 0.008 120.473 120.400 0.108 0.000 2.183 475 D HA -0.040 4.598 4.640 -0.003 0.000 0.205 475 D C 1.494 177.920 176.300 0.211 0.000 0.962 475 D CA 0.538 54.617 54.000 0.131 0.000 0.849 475 D CB -0.104 40.751 40.800 0.092 0.000 0.978 475 D HN 0.056 nan 8.370 nan 0.000 0.488 476 N N 0.853 119.690 118.700 0.228 0.000 2.142 476 N HA -0.110 4.628 4.740 -0.003 0.000 0.186 476 N C 1.725 177.547 175.510 0.520 0.000 1.023 476 N CA 0.480 53.766 53.050 0.392 0.000 0.852 476 N CB -0.182 38.542 38.487 0.396 0.000 0.998 476 N HN 0.138 nan 8.380 nan 0.000 0.424 477 R N 1.104 121.819 120.500 0.357 0.000 2.073 477 R HA -0.029 4.309 4.340 -0.003 0.000 0.234 477 R C 1.030 177.501 176.300 0.285 0.000 1.134 477 R CA 1.301 57.595 56.100 0.323 0.000 0.952 477 R CB -0.274 30.133 30.300 0.179 0.000 0.850 477 R HN 0.153 nan 8.270 nan 0.000 0.433 478 N N -0.081 118.753 118.700 0.223 0.000 2.289 478 N HA -0.169 4.569 4.740 -0.003 0.000 0.184 478 N C 1.117 176.740 175.510 0.190 0.000 1.016 478 N CA 1.166 54.317 53.050 0.167 0.000 0.872 478 N CB -0.442 38.124 38.487 0.131 0.000 0.973 478 N HN 0.335 nan 8.380 nan 0.000 0.433 479 W N 0.479 121.826 121.300 0.077 0.000 2.378 479 W HA -0.115 4.545 4.660 -0.002 0.000 0.313 479 W C 1.711 178.216 176.519 -0.024 0.000 1.197 479 W CA 1.113 58.456 57.345 -0.002 0.000 1.304 479 W CB -0.761 28.665 29.460 -0.056 0.000 1.148 479 W HN 0.016 nan 8.180 nan 0.000 0.494 480 Y N 0.864 121.277 120.300 0.189 0.000 2.207 480 Y HA -0.330 4.218 4.550 -0.004 0.000 0.287 480 Y C 2.702 178.531 175.900 -0.118 0.000 1.156 480 Y CA 2.474 60.566 58.100 -0.013 0.000 1.182 480 Y CB -1.190 37.380 38.460 0.183 0.000 0.979 480 Y HN 0.138 nan 8.280 nan 0.000 0.521 481 Q N 0.268 120.134 119.800 0.110 0.000 2.124 481 Q HA -0.169 4.169 4.340 -0.003 0.000 0.202 481 Q C 2.209 178.171 176.000 -0.064 0.000 0.977 481 Q CA 2.161 57.987 55.803 0.037 0.000 0.850 481 Q CB -0.401 28.372 28.738 0.059 0.000 0.901 481 Q HN 0.412 nan 8.270 nan 0.000 0.429 482 S N -1.074 114.534 115.700 -0.152 0.000 2.515 482 S HA -0.027 4.441 4.470 -0.003 0.000 0.231 482 S C 1.508 175.929 174.600 -0.299 0.000 0.987 482 S CA 0.590 58.665 58.200 -0.210 0.000 0.936 482 S CB -0.068 62.997 63.200 -0.225 0.000 0.766 482 S HN 0.337 nan 8.310 nan 0.000 0.528 483 M N 2.026 121.394 119.600 -0.387 0.000 2.561 483 M HA 0.393 4.871 4.480 -0.003 0.000 0.238 483 M C 0.458 176.658 176.300 -0.167 0.000 1.131 483 M CA 0.173 55.253 55.300 -0.366 0.000 1.046 483 M CB -0.579 31.688 32.600 -0.554 0.000 1.532 483 M HN 0.512 nan 8.290 nan 0.000 0.497 484 I N -0.381 120.125 120.570 -0.106 0.000 2.404 484 I HA 0.544 4.712 4.170 -0.003 0.000 0.293 484 I C -2.274 173.815 176.117 -0.047 0.000 0.992 484 I CA -1.867 59.402 61.300 -0.051 0.000 1.149 484 I CB 0.730 38.720 38.000 -0.016 0.000 1.315 484 I HN -0.107 nan 8.210 nan 0.000 0.446 485 P HA 0.000 nan 4.420 nan 0.000 0.216 485 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 485 P CB 0.000 31.687 31.700 -0.022 0.000 0.726