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 1xm6_1_B 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 KLLQEEHXDI FMNLTKKQRQ TLRKMVIDMV LATDMSKHMS LLADLKTMVE DATA SEQUENCE TKKVTSSGVL LLDNYTDRIQ VLRNMVHCAD LSNPTKSLEL YRQWTDRIME DATA SEQUENCE EFFQQGDKER ERGMEISPMX DKHTASVEKS QVGFIDYIVH PLWETWADLV DATA SEQUENCE QPDAQDILDT LEDNRNWYQS MIPXXXXXXX XXXXXXXXGL MEKFQFELT 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 0.000 176.546 176.600 -0.091 0.000 1.382 163 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 163 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 164 D N 0.351 120.653 120.400 -0.164 0.000 2.249 164 D HA 0.016 4.656 4.640 -0.000 0.000 0.205 164 D C 1.619 177.744 176.300 -0.292 0.000 0.962 164 D CA 0.875 54.749 54.000 -0.210 0.000 0.860 164 D CB -0.001 40.644 40.800 -0.257 0.000 0.955 164 D HN 0.236 nan 8.370 nan 0.000 0.505 165 H N 0.116 118.975 119.070 -0.352 0.000 2.387 165 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 165 H C 2.103 177.138 175.328 -0.489 0.000 1.090 165 H CA 0.739 56.433 56.048 -0.591 0.000 1.332 165 H CB -0.275 28.708 29.762 -1.299 0.000 1.386 165 H HN 0.152 nan 8.280 nan 0.000 0.516 166 L N 0.984 122.059 121.223 -0.246 0.000 2.017 166 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 166 L C 2.576 179.454 176.870 0.014 0.000 1.073 166 L CA 1.904 56.747 54.840 0.005 0.000 0.745 166 L CB -0.850 41.249 42.059 0.067 0.000 0.894 166 L HN 0.148 nan 8.230 nan 0.000 0.432 167 A N -0.473 122.332 122.820 -0.025 0.000 1.933 167 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 167 A C 2.419 179.996 177.584 -0.011 0.000 1.175 167 A CA 2.023 54.053 52.037 -0.013 0.000 0.628 167 A CB -0.648 18.335 19.000 -0.028 0.000 0.814 167 A HN 0.547 nan 8.150 nan 0.000 0.444 168 K N -0.377 120.002 120.400 -0.035 0.000 2.057 168 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 168 K C 1.952 178.569 176.600 0.029 0.000 1.049 168 K CA 1.747 58.026 56.287 -0.014 0.000 0.931 168 K CB -0.167 32.312 32.500 -0.034 0.000 0.714 168 K HN 0.330 nan 8.250 nan 0.000 0.440 169 E N 0.680 120.914 120.200 0.057 0.000 2.077 169 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 169 E C 1.710 178.352 176.600 0.070 0.000 0.989 169 E CA 1.241 57.696 56.400 0.091 0.000 0.800 169 E CB -0.094 29.701 29.700 0.158 0.000 0.746 169 E HN 0.354 nan 8.360 nan 0.000 0.452 170 L N 0.427 121.685 121.223 0.058 0.000 2.465 170 L HA -0.074 4.266 4.340 -0.000 0.000 0.224 170 L C 1.923 178.820 176.870 0.045 0.000 1.145 170 L CA 0.649 55.519 54.840 0.050 0.000 0.834 170 L CB -0.303 41.782 42.059 0.044 0.000 0.944 170 L HN 0.171 nan 8.230 nan 0.000 0.451 171 E N 0.196 120.420 120.200 0.040 0.000 2.209 171 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 171 E C 0.598 177.231 176.600 0.055 0.000 0.993 171 E CA 0.984 57.408 56.400 0.039 0.000 0.819 171 E CB 0.033 29.751 29.700 0.030 0.000 0.745 171 E HN 0.449 nan 8.360 nan 0.000 0.477 172 D N 0.250 120.688 120.400 0.063 0.000 2.370 172 D HA -0.004 4.636 4.640 -0.000 0.000 0.230 172 D C 1.330 177.689 176.300 0.097 0.000 1.143 172 D CA -0.028 54.019 54.000 0.078 0.000 0.834 172 D CB 0.265 41.110 40.800 0.074 0.000 0.944 172 D HN 0.080 nan 8.370 nan 0.000 0.504 173 L N 0.882 122.163 121.223 0.097 0.000 2.079 173 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 173 L C 1.034 178.042 176.870 0.230 0.000 1.081 173 L CA 1.633 56.544 54.840 0.118 0.000 0.752 173 L CB -0.204 41.898 42.059 0.071 0.000 0.896 173 L HN -0.074 nan 8.230 nan 0.000 0.433 174 N N -0.088 118.747 118.700 0.226 0.000 2.314 174 N HA 0.077 4.816 4.740 -0.000 0.000 0.200 174 N C -0.469 175.143 175.510 0.171 0.000 1.135 174 N CA 0.302 53.490 53.050 0.229 0.000 0.835 174 N CB 0.087 38.674 38.487 0.167 0.000 0.989 174 N HN 0.463 nan 8.380 nan 0.000 0.478 175 K N -0.978 119.532 120.400 0.183 0.000 2.259 175 K HA 0.179 4.499 4.320 -0.000 0.000 0.249 175 K C 0.147 176.900 176.600 0.255 0.000 0.942 175 K CA -0.807 55.597 56.287 0.196 0.000 0.816 175 K CB 2.002 34.589 32.500 0.145 0.000 1.155 175 K HN 0.023 nan 8.250 nan 0.000 0.428 176 W N 1.943 123.270 121.300 0.045 0.000 2.392 176 W HA -0.080 4.580 4.660 -0.000 0.000 0.279 176 W C 0.956 177.500 176.519 0.042 0.000 1.225 176 W CA 1.512 58.878 57.345 0.034 0.000 1.233 176 W CB 0.372 29.835 29.460 0.005 0.000 1.122 176 W HN 0.886 nan 8.180 nan 0.000 0.561 177 G N 0.848 109.750 108.800 0.171 0.000 3.026 177 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.208 177 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.208 177 G C 0.304 175.234 174.900 0.050 0.000 1.169 177 G CA -0.487 44.665 45.100 0.086 0.000 0.788 177 G HN 0.094 nan 8.290 nan 0.000 0.533 178 L N 0.782 122.029 121.223 0.040 0.000 2.514 178 L HA 0.147 4.487 4.340 -0.000 0.000 0.280 178 L C -0.109 176.774 176.870 0.021 0.000 1.223 178 L CA -0.219 54.642 54.840 0.035 0.000 0.864 178 L CB 0.613 42.691 42.059 0.032 0.000 1.118 178 L HN -0.001 nan 8.230 nan 0.000 0.494 179 N N 4.589 123.314 118.700 0.041 0.000 2.609 179 N HA 0.077 4.817 4.740 -0.000 0.000 0.234 179 N C 0.580 176.098 175.510 0.013 0.000 1.001 179 N CA -0.260 52.824 53.050 0.057 0.000 0.926 179 N CB 0.929 39.461 38.487 0.075 0.000 1.130 179 N HN 0.753 nan 8.380 nan 0.000 0.510 180 I N 3.490 124.017 120.570 -0.072 0.000 2.546 180 I HA -0.030 4.140 4.170 -0.000 0.000 0.255 180 I C 1.106 177.046 176.117 -0.296 0.000 1.163 180 I CA 0.989 62.176 61.300 -0.188 0.000 1.457 180 I CB -0.140 37.727 38.000 -0.222 0.000 1.092 180 I HN 0.409 nan 8.210 nan 0.000 0.434 181 F N 0.561 120.410 119.950 -0.167 0.000 2.134 181 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 181 F C 2.316 177.975 175.800 -0.235 0.000 1.097 181 F CA 1.348 59.206 58.000 -0.237 0.000 1.264 181 F CB -1.106 37.709 39.000 -0.307 0.000 1.001 181 F HN 0.132 nan 8.300 nan 0.000 0.479 182 N N 0.310 118.994 118.700 -0.026 0.000 2.142 182 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 182 N C 2.249 177.670 175.510 -0.147 0.000 1.023 182 N CA 1.459 54.416 53.050 -0.155 0.000 0.852 182 N CB -0.873 37.634 38.487 0.033 0.000 0.998 182 N HN 0.316 nan 8.380 nan 0.000 0.424 183 V N 0.177 120.078 119.914 -0.022 0.000 2.515 183 V HA -0.017 4.103 4.120 -0.000 0.000 0.250 183 V C 2.035 178.100 176.094 -0.047 0.000 1.058 183 V CA 1.817 64.135 62.300 0.029 0.000 1.064 183 V CB -0.777 31.070 31.823 0.039 0.000 0.675 183 V HN 0.216 nan 8.190 nan 0.000 0.461 184 A N 0.942 123.691 122.820 -0.118 0.000 1.877 184 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 184 A C 2.443 179.933 177.584 -0.157 0.000 1.186 184 A CA 1.952 53.914 52.037 -0.125 0.000 0.620 184 A CB -1.634 17.279 19.000 -0.146 0.000 0.822 184 A HN 0.780 nan 8.150 nan 0.000 0.443 185 G N -2.018 106.622 108.800 -0.267 0.000 2.432 185 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 185 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 185 G C 1.202 175.869 174.900 -0.388 0.000 1.135 185 G CA 1.193 46.063 45.100 -0.383 0.000 0.767 185 G HN 0.574 nan 8.290 nan 0.000 0.550 186 Y N 0.636 120.859 120.300 -0.130 0.000 2.457 186 Y HA 0.206 4.756 4.550 -0.000 0.000 0.263 186 Y C 2.375 178.182 175.900 -0.156 0.000 1.164 186 Y CA -0.070 57.939 58.100 -0.151 0.000 1.274 186 Y CB 0.284 38.712 38.460 -0.053 0.000 1.097 186 Y HN 0.247 nan 8.280 nan 0.000 0.523 187 S N -1.872 113.826 115.700 -0.002 0.000 2.554 187 S HA 0.097 4.566 4.470 -0.000 0.000 0.226 187 S C -0.166 174.477 174.600 0.072 0.000 0.980 187 S CA -0.175 58.047 58.200 0.037 0.000 0.939 187 S CB -0.561 62.664 63.200 0.042 0.000 0.832 187 S HN 0.443 nan 8.310 nan 0.000 0.486 188 H N 2.975 122.059 119.070 0.023 0.000 2.748 188 H HA -0.118 4.437 4.556 -0.000 0.000 0.322 188 H C -0.276 175.041 175.328 -0.018 0.000 1.208 188 H CA 0.827 56.877 56.048 0.002 0.000 1.151 188 H CB -2.298 27.470 29.762 0.009 0.000 1.505 188 H HN 0.628 nan 8.280 nan 0.000 0.429 189 N N -0.351 118.369 118.700 0.033 0.000 2.735 189 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 189 N C 0.026 175.532 175.510 -0.006 0.000 1.083 189 N CA 0.921 53.971 53.050 -0.001 0.000 0.703 189 N CB -0.530 37.962 38.487 0.009 0.000 1.005 189 N HN 0.619 nan 8.380 nan 0.000 0.550 190 R N -0.009 120.489 120.500 -0.003 0.000 2.886 190 R HA 0.150 4.490 4.340 -0.000 0.000 0.306 190 R C -1.558 174.724 176.300 -0.030 0.000 1.300 190 R CA -1.049 55.041 56.100 -0.017 0.000 1.441 190 R CB 1.006 31.307 30.300 0.001 0.000 1.328 190 R HN 0.147 nan 8.270 nan 0.000 0.629 191 P HA -0.159 nan 4.420 nan 0.000 0.218 191 P C 1.312 178.568 177.300 -0.074 0.000 1.149 191 P CA 0.683 63.740 63.100 -0.072 0.000 0.817 191 P CB 0.435 32.063 31.700 -0.121 0.000 0.785 192 L N -0.126 121.032 121.223 -0.109 0.000 2.044 192 L HA 0.033 4.372 4.340 -0.000 0.000 0.205 192 L C 1.145 177.982 176.870 -0.055 0.000 1.075 192 L CA 1.688 56.458 54.840 -0.118 0.000 0.747 192 L CB -1.633 40.306 42.059 -0.199 0.000 0.903 192 L HN -0.115 nan 8.230 nan 0.000 0.435 196 M N -0.281 119.423 119.600 0.173 0.000 2.132 196 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 196 M C 2.202 178.770 176.300 0.446 0.000 1.065 196 M CA 1.963 57.442 55.300 0.298 0.000 1.122 196 M CB -1.091 31.630 32.600 0.201 0.000 1.365 196 M HN 0.407 nan 8.290 nan 0.000 0.411 197 Y N 1.230 121.709 120.300 0.299 0.000 2.145 197 Y HA -0.141 4.409 4.550 -0.000 0.000 0.286 197 Y C 2.487 178.456 175.900 0.114 0.000 1.145 197 Y CA 1.661 59.902 58.100 0.234 0.000 1.148 197 Y CB -0.711 37.871 38.460 0.205 0.000 0.981 197 Y HN 0.210 nan 8.280 nan 0.000 0.507 198 A N 0.222 123.100 122.820 0.096 0.000 1.908 198 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 198 A C 2.368 179.907 177.584 -0.074 0.000 1.181 198 A CA 2.191 54.207 52.037 -0.035 0.000 0.627 198 A CB -1.193 17.814 19.000 0.012 0.000 0.818 198 A HN 0.542 nan 8.150 nan 0.000 0.445 199 I N -2.136 118.419 120.570 -0.024 0.000 2.202 199 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 199 I C 2.258 178.370 176.117 -0.008 0.000 1.091 199 I CA 1.242 62.459 61.300 -0.138 0.000 1.368 199 I CB -0.331 37.633 38.000 -0.059 0.000 1.058 199 I HN 0.285 nan 8.210 nan 0.000 0.410 200 F N 1.017 120.887 119.950 -0.134 0.000 2.134 200 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 200 F C 2.699 178.367 175.800 -0.221 0.000 1.097 200 F CA 1.459 59.350 58.000 -0.182 0.000 1.264 200 F CB -0.706 38.048 39.000 -0.410 0.000 1.001 200 F HN 0.085 nan 8.300 nan 0.000 0.479 201 Q N -0.482 119.235 119.800 -0.139 0.000 2.079 201 Q HA -0.248 4.092 4.340 -0.000 0.000 0.200 201 Q C 2.161 178.089 176.000 -0.118 0.000 0.974 201 Q CA 1.731 57.410 55.803 -0.206 0.000 0.840 201 Q CB -0.223 28.302 28.738 -0.356 0.000 0.898 201 Q HN 0.332 nan 8.270 nan 0.000 0.430 202 E N 1.008 121.151 120.200 -0.095 0.000 2.077 202 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 202 E C 1.316 177.912 176.600 -0.006 0.000 0.989 202 E CA 1.275 57.652 56.400 -0.039 0.000 0.800 202 E CB 0.085 29.770 29.700 -0.024 0.000 0.746 202 E HN 0.135 nan 8.360 nan 0.000 0.452 203 R N 0.073 120.560 120.500 -0.021 0.000 2.310 203 R HA 0.046 4.386 4.340 -0.000 0.000 0.202 203 R C 0.072 176.338 176.300 -0.056 0.000 0.933 203 R CA 0.656 56.747 56.100 -0.015 0.000 1.054 203 R CB 0.038 30.323 30.300 -0.026 0.000 0.985 203 R HN 0.135 nan 8.270 nan 0.000 0.489 204 D N 0.024 120.384 120.400 -0.067 0.000 2.911 204 D HA -0.187 4.452 4.640 -0.000 0.000 0.227 204 D C 0.580 176.834 176.300 -0.075 0.000 1.164 204 D CA 0.484 54.443 54.000 -0.068 0.000 0.782 204 D CB -1.026 39.739 40.800 -0.058 0.000 1.094 204 D HN 0.250 nan 8.370 nan 0.000 0.425 205 L N -0.460 120.704 121.223 -0.099 0.000 2.141 205 L HA -0.113 4.226 4.340 -0.000 0.000 0.209 205 L C 2.525 179.463 176.870 0.115 0.000 1.094 205 L CA 0.763 55.572 54.840 -0.052 0.000 0.763 205 L CB -0.265 41.547 42.059 -0.413 0.000 0.908 205 L HN 0.268 nan 8.230 nan 0.000 0.437 206 L N -0.261 121.014 121.223 0.087 0.000 2.046 206 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 206 L C 2.641 179.557 176.870 0.077 0.000 1.077 206 L CA 1.363 56.266 54.840 0.105 0.000 0.747 206 L CB -0.499 41.574 42.059 0.023 0.000 0.896 206 L HN 0.236 nan 8.230 nan 0.000 0.432 207 K N -0.113 120.296 120.400 0.015 0.000 2.031 207 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 207 K C 2.068 178.634 176.600 -0.057 0.000 1.049 207 K CA 1.663 57.944 56.287 -0.011 0.000 0.939 207 K CB -0.040 32.441 32.500 -0.032 0.000 0.717 207 K HN 0.101 nan 8.250 nan 0.000 0.438 208 T N 0.231 114.703 114.554 -0.137 0.000 2.759 208 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 208 T C 0.783 175.193 174.700 -0.484 0.000 1.042 208 T CA 1.390 63.269 62.100 -0.368 0.000 1.140 208 T CB -0.172 68.364 68.868 -0.553 0.000 0.864 208 T HN 0.161 nan 8.240 nan 0.000 0.455 209 F N 0.592 120.567 119.950 0.043 0.000 2.668 209 F HA 0.432 4.959 4.527 -0.000 0.000 0.301 209 F C 0.707 176.556 175.800 0.082 0.000 1.106 209 F CA -0.852 57.191 58.000 0.072 0.000 1.289 209 F CB -0.205 38.864 39.000 0.114 0.000 1.006 209 F HN -0.145 nan 8.300 nan 0.000 0.535 210 R N 1.103 121.701 120.500 0.162 0.000 3.188 210 R HA -0.197 4.143 4.340 -0.000 0.000 0.247 210 R C -0.713 175.679 176.300 0.153 0.000 0.918 210 R CA 0.365 56.540 56.100 0.125 0.000 0.629 210 R CB -2.263 28.097 30.300 0.099 0.000 1.087 210 R HN 0.322 nan 8.270 nan 0.000 0.462 211 I N 0.816 121.491 120.570 0.174 0.000 2.315 211 I HA 0.073 4.243 4.170 -0.000 0.000 0.291 211 I C 1.128 177.330 176.117 0.141 0.000 1.006 211 I CA -0.329 61.074 61.300 0.172 0.000 1.265 211 I CB 1.666 39.801 38.000 0.224 0.000 1.387 211 I HN 0.192 nan 8.210 nan 0.000 0.475 212 S N 4.144 119.921 115.700 0.127 0.000 2.549 212 S HA 0.032 4.501 4.470 -0.000 0.000 0.283 212 S C 1.282 175.973 174.600 0.152 0.000 1.320 212 S CA -0.199 58.072 58.200 0.118 0.000 1.058 212 S CB 1.348 64.608 63.200 0.099 0.000 0.882 212 S HN 0.688 nan 8.310 nan 0.000 0.498 213 S N 2.763 118.551 115.700 0.146 0.000 2.370 213 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 213 S C 1.386 176.071 174.600 0.142 0.000 1.033 213 S CA 2.046 60.357 58.200 0.185 0.000 1.011 213 S CB -0.825 62.482 63.200 0.178 0.000 0.852 213 S HN 0.984 nan 8.310 nan 0.000 0.457 214 D N -0.015 120.439 120.400 0.090 0.000 2.178 214 D HA -0.059 4.581 4.640 -0.000 0.000 0.202 214 D C 1.720 178.062 176.300 0.069 0.000 0.974 214 D CA 1.489 55.519 54.000 0.050 0.000 0.841 214 D CB -1.147 39.668 40.800 0.025 0.000 0.953 214 D HN 0.332 nan 8.370 nan 0.000 0.478 215 T N -0.342 114.274 114.554 0.105 0.000 2.777 215 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 215 T C 1.402 176.167 174.700 0.108 0.000 1.040 215 T CA 0.854 63.017 62.100 0.104 0.000 1.141 215 T CB -0.602 68.325 68.868 0.098 0.000 0.868 215 T HN 0.163 nan 8.240 nan 0.000 0.444 216 F N 1.972 121.919 119.950 -0.006 0.000 2.069 216 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 216 F C 2.021 177.809 175.800 -0.019 0.000 1.113 216 F CA 1.097 59.075 58.000 -0.037 0.000 1.214 216 F CB -0.350 38.637 39.000 -0.022 0.000 0.978 216 F HN 0.010 nan 8.300 nan 0.000 0.474 217 I N -0.099 120.492 120.570 0.036 0.000 2.226 217 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 217 I C 2.261 178.304 176.117 -0.122 0.000 1.100 217 I CA 1.789 63.025 61.300 -0.106 0.000 1.374 217 I CB -1.767 36.161 38.000 -0.120 0.000 1.057 217 I HN 0.197 nan 8.210 nan 0.000 0.413 218 T N 0.273 114.793 114.554 -0.057 0.000 2.746 218 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 218 T C 1.849 176.505 174.700 -0.074 0.000 1.039 218 T CA 1.421 63.492 62.100 -0.047 0.000 1.142 218 T CB -0.554 68.315 68.868 0.001 0.000 0.866 218 T HN 0.336 nan 8.240 nan 0.000 0.444 219 Y N 1.374 121.570 120.300 -0.173 0.000 2.145 219 Y HA -0.141 4.408 4.550 -0.000 0.000 0.286 219 Y C 2.312 178.070 175.900 -0.238 0.000 1.145 219 Y CA 1.307 59.288 58.100 -0.199 0.000 1.148 219 Y CB -0.241 38.064 38.460 -0.258 0.000 0.981 219 Y HN 0.009 nan 8.280 nan 0.000 0.507 220 M N -0.361 119.098 119.600 -0.235 0.000 2.175 220 M HA -0.214 4.266 4.480 -0.000 0.000 0.264 220 M C 2.193 178.357 176.300 -0.227 0.000 1.063 220 M CA 1.631 56.758 55.300 -0.287 0.000 1.119 220 M CB -1.021 31.315 32.600 -0.441 0.000 1.377 220 M HN 0.471 nan 8.290 nan 0.000 0.415 221 M N -0.793 118.694 119.600 -0.187 0.000 2.132 221 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 221 M C 1.994 178.224 176.300 -0.116 0.000 1.065 221 M CA 1.628 56.852 55.300 -0.126 0.000 1.122 221 M CB -0.618 31.922 32.600 -0.100 0.000 1.365 221 M HN 0.230 nan 8.290 nan 0.000 0.411 222 T N 0.965 115.423 114.554 -0.160 0.000 2.777 222 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 222 T C 1.681 176.357 174.700 -0.039 0.000 1.040 222 T CA 1.053 63.094 62.100 -0.098 0.000 1.141 222 T CB -0.315 68.467 68.868 -0.142 0.000 0.868 222 T HN 0.239 nan 8.240 nan 0.000 0.444 223 L N 1.463 122.516 121.223 -0.284 0.000 2.017 223 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 223 L C 2.493 179.402 176.870 0.065 0.000 1.073 223 L CA 1.957 56.671 54.840 -0.210 0.000 0.745 223 L CB -0.559 41.304 42.059 -0.326 0.000 0.894 223 L HN 0.264 nan 8.230 nan 0.000 0.432 224 E N -0.907 119.310 120.200 0.029 0.000 2.110 224 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 224 E C 1.585 178.255 176.600 0.116 0.000 0.988 224 E CA 1.448 57.902 56.400 0.091 0.000 0.804 224 E CB -0.063 29.619 29.700 -0.029 0.000 0.745 224 E HN 0.536 nan 8.360 nan 0.000 0.458 225 D N -0.577 119.846 120.400 0.039 0.000 2.264 225 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 225 D C 1.102 177.352 176.300 -0.083 0.000 0.966 225 D CA 0.931 54.908 54.000 -0.037 0.000 0.864 225 D CB -0.157 40.572 40.800 -0.118 0.000 0.933 225 D HN 0.395 nan 8.370 nan 0.000 0.499 226 H N -1.689 117.387 119.070 0.011 0.000 2.551 226 H HA 0.095 4.651 4.556 -0.000 0.000 0.266 226 H C -0.216 175.112 175.328 0.000 0.000 0.977 226 H CA 0.100 56.145 56.048 -0.005 0.000 1.163 226 H CB -0.017 29.681 29.762 -0.106 0.000 1.381 226 H HN 0.113 nan 8.280 nan 0.000 0.581 227 Y N 0.993 121.356 120.300 0.105 0.000 2.316 227 Y HA 0.095 4.644 4.550 -0.000 0.000 0.331 227 Y C 0.452 176.459 175.900 0.177 0.000 1.083 227 Y CA -0.362 57.780 58.100 0.070 0.000 1.206 227 Y CB 0.357 38.806 38.460 -0.018 0.000 1.195 227 Y HN 0.253 nan 8.280 nan 0.000 0.497 228 H N 1.316 120.474 119.070 0.146 0.000 2.742 228 H HA 0.072 4.628 4.556 -0.000 0.000 0.302 228 H C 0.836 176.216 175.328 0.088 0.000 1.069 228 H CA 0.007 56.111 56.048 0.093 0.000 1.446 228 H CB 1.037 30.855 29.762 0.093 0.000 1.462 228 H HN 0.801 nan 8.280 nan 0.000 0.499 229 S N 1.670 117.469 115.700 0.164 0.000 2.453 229 S HA -0.173 4.296 4.470 -0.000 0.000 0.231 229 S C 1.263 175.914 174.600 0.086 0.000 1.005 229 S CA 0.864 59.120 58.200 0.094 0.000 0.949 229 S CB 0.019 63.246 63.200 0.047 0.000 0.774 229 S HN 0.781 nan 8.310 nan 0.000 0.510 230 D N 1.145 121.608 120.400 0.105 0.000 2.328 230 D HA 0.097 4.737 4.640 -0.000 0.000 0.226 230 D C 0.023 176.391 176.300 0.112 0.000 1.066 230 D CA -0.178 53.874 54.000 0.087 0.000 0.861 230 D CB -0.189 40.649 40.800 0.062 0.000 0.912 230 D HN 0.282 nan 8.370 nan 0.000 0.521 231 V N 1.136 121.135 119.914 0.143 0.000 2.394 231 V HA 0.460 4.580 4.120 -0.000 0.000 0.282 231 V C 1.378 177.529 176.094 0.094 0.000 1.031 231 V CA -0.303 62.079 62.300 0.138 0.000 0.881 231 V CB 1.269 33.196 31.823 0.173 0.000 0.982 231 V HN 0.203 nan 8.190 nan 0.000 0.451 232 A N 4.026 126.892 122.820 0.077 0.000 1.930 232 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 232 A C 1.726 179.347 177.584 0.062 0.000 1.175 232 A CA 1.754 53.823 52.037 0.054 0.000 0.627 232 A CB -0.262 18.759 19.000 0.035 0.000 0.815 232 A HN 0.924 nan 8.150 nan 0.000 0.443 233 Y N -1.164 119.066 120.300 -0.117 0.000 2.472 233 Y HA 0.195 4.745 4.550 -0.000 0.000 0.288 233 Y C 0.992 176.707 175.900 -0.307 0.000 1.154 233 Y CA 0.554 58.510 58.100 -0.240 0.000 1.238 233 Y CB 0.250 38.415 38.460 -0.492 0.000 1.287 233 Y HN 0.366 nan 8.280 nan 0.000 0.524 234 H N 1.899 120.964 119.070 -0.009 0.000 3.001 234 H HA 0.159 4.715 4.556 -0.000 0.000 0.248 234 H C -0.642 174.703 175.328 0.028 0.000 1.663 234 H CA -0.157 55.830 56.048 -0.102 0.000 1.258 234 H CB -1.011 28.456 29.762 -0.493 0.000 1.547 234 H HN 0.402 nan 8.280 nan 0.000 0.557 235 N N -1.622 117.116 118.700 0.063 0.000 2.813 235 N HA 0.071 4.811 4.740 -0.000 0.000 0.320 235 N C 1.223 176.648 175.510 -0.143 0.000 1.315 235 N CA -0.324 52.783 53.050 0.094 0.000 0.871 235 N CB 0.436 38.951 38.487 0.048 0.000 1.241 235 N HN 0.041 nan 8.380 nan 0.000 0.602 236 S N -1.025 114.526 115.700 -0.249 0.000 2.442 236 S HA -0.134 4.336 4.470 -0.000 0.000 0.236 236 S C 1.548 175.897 174.600 -0.417 0.000 1.007 236 S CA 0.484 58.327 58.200 -0.596 0.000 0.965 236 S CB -0.586 62.415 63.200 -0.332 0.000 0.773 236 S HN 0.493 nan 8.310 nan 0.000 0.504 237 L N 1.569 122.646 121.223 -0.243 0.000 2.093 237 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 237 L C 2.464 179.248 176.870 -0.144 0.000 1.085 237 L CA 2.175 56.901 54.840 -0.189 0.000 0.755 237 L CB -0.868 41.092 42.059 -0.164 0.000 0.904 237 L HN 0.539 nan 8.230 nan 0.000 0.435 238 H N -0.611 118.273 119.070 -0.309 0.000 2.357 238 H HA -0.013 4.543 4.556 -0.000 0.000 0.301 238 H C 2.026 177.154 175.328 -0.333 0.000 1.082 238 H CA 1.553 57.326 56.048 -0.458 0.000 1.342 238 H CB -0.136 29.236 29.762 -0.650 0.000 1.389 238 H HN 0.363 nan 8.280 nan 0.000 0.511 239 A N 1.093 123.573 122.820 -0.567 0.000 1.877 239 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 239 A C 2.660 180.036 177.584 -0.347 0.000 1.186 239 A CA 1.855 53.569 52.037 -0.538 0.000 0.620 239 A CB -1.436 17.066 19.000 -0.829 0.000 0.822 239 A HN 0.628 nan 8.150 nan 0.000 0.443 240 A N -0.054 122.573 122.820 -0.321 0.000 1.940 240 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 240 A C 1.840 179.322 177.584 -0.169 0.000 1.176 240 A CA 2.288 54.206 52.037 -0.200 0.000 0.631 240 A CB -0.691 18.201 19.000 -0.180 0.000 0.814 240 A HN 0.584 nan 8.150 nan 0.000 0.446 241 D N -0.636 119.636 120.400 -0.214 0.000 2.117 241 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 241 D C 1.718 177.880 176.300 -0.230 0.000 0.982 241 D CA 1.507 55.386 54.000 -0.203 0.000 0.828 241 D CB -0.077 40.589 40.800 -0.224 0.000 0.967 241 D HN 0.151 nan 8.370 nan 0.000 0.464 242 V N 0.570 120.313 119.914 -0.284 0.000 2.453 242 V HA -0.091 4.029 4.120 -0.000 0.000 0.247 242 V C 2.542 178.574 176.094 -0.104 0.000 1.048 242 V CA 1.516 63.684 62.300 -0.221 0.000 1.049 242 V CB -0.739 30.916 31.823 -0.280 0.000 0.672 242 V HN 0.332 nan 8.190 nan 0.000 0.457 243 A N -0.746 122.033 122.820 -0.069 0.000 1.898 243 A HA -0.248 4.071 4.320 -0.000 0.000 0.216 243 A C 2.260 179.888 177.584 0.074 0.000 1.181 243 A CA 1.799 53.851 52.037 0.025 0.000 0.620 243 A CB -0.498 18.526 19.000 0.040 0.000 0.819 243 A HN 0.483 nan 8.150 nan 0.000 0.442 244 Q N 0.172 119.990 119.800 0.030 0.000 2.119 244 Q HA -0.113 4.227 4.340 -0.000 0.000 0.201 244 Q C 2.201 178.273 176.000 0.119 0.000 0.972 244 Q CA 1.863 57.716 55.803 0.084 0.000 0.847 244 Q CB -0.215 28.532 28.738 0.015 0.000 0.903 244 Q HN 0.586 nan 8.270 nan 0.000 0.433 245 S N 0.045 115.745 115.700 -0.001 0.000 2.382 245 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 245 S C 1.964 176.695 174.600 0.219 0.000 1.027 245 S CA 1.598 59.806 58.200 0.014 0.000 0.991 245 S CB -0.332 62.761 63.200 -0.178 0.000 0.823 245 S HN 0.448 nan 8.310 nan 0.000 0.469 246 T N 0.682 115.312 114.554 0.127 0.000 2.777 246 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 246 T C 1.717 176.513 174.700 0.159 0.000 1.040 246 T CA 1.678 63.845 62.100 0.111 0.000 1.141 246 T CB -0.436 68.465 68.868 0.055 0.000 0.868 246 T HN 0.613 nan 8.240 nan 0.000 0.444 247 H N 0.976 120.110 119.070 0.107 0.000 2.352 247 H HA -0.045 4.510 4.556 -0.000 0.000 0.299 247 H C 1.908 177.325 175.328 0.148 0.000 1.097 247 H CA 1.543 57.659 56.048 0.113 0.000 1.311 247 H CB -0.533 29.291 29.762 0.105 0.000 1.377 247 H HN 0.160 nan 8.280 nan 0.000 0.504 248 V N 0.456 120.401 119.914 0.053 0.000 2.379 248 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 248 V C 2.711 178.872 176.094 0.112 0.000 1.044 248 V CA 1.584 63.925 62.300 0.069 0.000 1.036 248 V CB -0.552 31.493 31.823 0.371 0.000 0.664 248 V HN 0.398 nan 8.190 nan 0.000 0.453 249 L N -0.629 120.713 121.223 0.199 0.000 2.131 249 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 249 L C 2.348 179.341 176.870 0.204 0.000 1.092 249 L CA 1.327 56.287 54.840 0.201 0.000 0.759 249 L CB -0.472 41.674 42.059 0.145 0.000 0.903 249 L HN 0.305 nan 8.230 nan 0.000 0.435 250 L N -1.108 120.196 121.223 0.133 0.000 2.265 250 L HA -0.167 4.173 4.340 -0.000 0.000 0.215 250 L C 2.063 179.017 176.870 0.141 0.000 1.117 250 L CA 0.777 55.709 54.840 0.154 0.000 0.782 250 L CB -0.247 41.866 42.059 0.089 0.000 0.914 250 L HN 0.126 nan 8.230 nan 0.000 0.441 251 S N -1.244 114.490 115.700 0.056 0.000 2.597 251 S HA 0.019 4.489 4.470 -0.000 0.000 0.224 251 S C 0.779 175.410 174.600 0.052 0.000 0.955 251 S CA -0.057 58.161 58.200 0.030 0.000 0.933 251 S CB -0.241 62.931 63.200 -0.048 0.000 0.788 251 S HN 0.520 nan 8.310 nan 0.000 0.488 252 T N 0.995 115.607 114.554 0.095 0.000 2.888 252 T HA 0.152 4.502 4.350 -0.000 0.000 0.301 252 T C -1.832 172.888 174.700 0.032 0.000 1.001 252 T CA -1.229 60.915 62.100 0.073 0.000 1.147 252 T CB 0.717 69.659 68.868 0.123 0.000 0.931 252 T HN -0.089 nan 8.240 nan 0.000 0.541 253 P HA -0.170 nan 4.420 nan 0.000 0.216 253 P C 1.707 178.985 177.300 -0.037 0.000 1.154 253 P CA 1.743 64.834 63.100 -0.015 0.000 0.865 253 P CB -0.273 31.415 31.700 -0.020 0.000 0.789 254 A N -1.123 121.664 122.820 -0.056 0.000 2.076 254 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 254 A C 1.885 179.405 177.584 -0.107 0.000 1.160 254 A CA 1.350 53.331 52.037 -0.094 0.000 0.653 254 A CB -1.362 17.555 19.000 -0.138 0.000 0.801 254 A HN 0.207 nan 8.150 nan 0.000 0.455 255 L N -0.531 120.649 121.223 -0.071 0.000 2.769 255 L HA 0.151 4.490 4.340 -0.000 0.000 0.240 255 L C 0.053 176.863 176.870 -0.099 0.000 1.163 255 L CA -0.454 54.322 54.840 -0.107 0.000 0.962 255 L CB -0.272 41.804 42.059 0.029 0.000 1.258 255 L HN 0.195 nan 8.230 nan 0.000 0.513 256 D N 1.184 121.549 120.400 -0.059 0.000 2.531 256 D HA 0.180 4.819 4.640 -0.000 0.000 0.239 256 D C 1.235 177.495 176.300 -0.067 0.000 1.144 256 D CA 1.110 55.087 54.000 -0.038 0.000 0.869 256 D CB 0.805 41.587 40.800 -0.030 0.000 1.160 256 D HN 0.295 nan 8.370 nan 0.000 0.484 257 A N 2.248 125.044 122.820 -0.041 0.000 3.413 257 A HA -0.250 4.070 4.320 -0.000 0.000 0.268 257 A C 1.737 179.263 177.584 -0.095 0.000 1.128 257 A CA 1.239 53.250 52.037 -0.044 0.000 1.062 257 A CB -1.934 17.042 19.000 -0.040 0.000 1.121 257 A HN 0.475 nan 8.150 nan 0.000 0.895 258 V N -1.448 118.338 119.914 -0.214 0.000 2.379 258 V HA 0.048 4.168 4.120 -0.000 0.000 0.245 258 V C 1.226 177.101 176.094 -0.365 0.000 1.044 258 V CA 1.899 63.962 62.300 -0.394 0.000 1.036 258 V CB -0.462 30.924 31.823 -0.729 0.000 0.664 258 V HN 0.523 nan 8.190 nan 0.000 0.453 259 F N 0.837 120.804 119.950 0.028 0.000 2.399 259 F HA 0.458 4.984 4.527 -0.000 0.000 0.334 259 F C 1.041 176.869 175.800 0.048 0.000 1.097 259 F CA -1.197 56.829 58.000 0.043 0.000 1.076 259 F CB 0.542 39.574 39.000 0.052 0.000 1.162 259 F HN -0.032 nan 8.300 nan 0.000 0.495 260 T N -1.897 112.818 114.554 0.270 0.000 2.813 260 T HA 0.087 4.437 4.350 -0.000 0.000 0.297 260 T C 0.802 175.620 174.700 0.196 0.000 1.036 260 T CA -0.701 61.508 62.100 0.183 0.000 1.044 260 T CB 0.736 69.703 68.868 0.164 0.000 0.993 260 T HN 0.491 nan 8.240 nan 0.000 0.535 261 D N 0.003 120.509 120.400 0.177 0.000 2.149 261 D HA -0.083 4.556 4.640 -0.000 0.000 0.198 261 D C 1.869 178.393 176.300 0.373 0.000 0.990 261 D CA 0.733 54.872 54.000 0.231 0.000 0.839 261 D CB -0.263 40.607 40.800 0.116 0.000 0.948 261 D HN 0.433 nan 8.370 nan 0.000 0.460 262 L N 1.163 122.601 121.223 0.358 0.000 2.093 262 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 262 L C 1.928 178.813 176.870 0.025 0.000 1.085 262 L CA 1.654 56.578 54.840 0.140 0.000 0.755 262 L CB -0.255 41.865 42.059 0.101 0.000 0.904 262 L HN -0.076 nan 8.230 nan 0.000 0.435 263 E N -0.529 119.723 120.200 0.087 0.000 2.106 263 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 263 E C 2.257 178.837 176.600 -0.033 0.000 0.984 263 E CA 1.496 57.916 56.400 0.033 0.000 0.806 263 E CB -0.153 29.603 29.700 0.094 0.000 0.750 263 E HN 0.535 nan 8.360 nan 0.000 0.458 264 I N 0.645 121.232 120.570 0.028 0.000 2.252 264 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 264 I C 2.368 178.494 176.117 0.016 0.000 1.102 264 I CA 0.530 61.839 61.300 0.015 0.000 1.385 264 I CB -0.061 37.985 38.000 0.076 0.000 1.064 264 I HN 0.144 nan 8.210 nan 0.000 0.414 265 L N 0.985 122.215 121.223 0.012 0.000 2.046 265 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 265 L C 2.535 179.455 176.870 0.083 0.000 1.077 265 L CA 2.135 56.969 54.840 -0.010 0.000 0.747 265 L CB -0.675 41.267 42.059 -0.196 0.000 0.896 265 L HN 0.185 nan 8.230 nan 0.000 0.432 266 A N -0.461 122.364 122.820 0.007 0.000 1.902 266 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 266 A C 2.450 180.123 177.584 0.149 0.000 1.181 266 A CA 1.831 53.909 52.037 0.069 0.000 0.623 266 A CB -1.209 17.799 19.000 0.013 0.000 0.818 266 A HN 0.581 nan 8.150 nan 0.000 0.443 267 A N -0.174 122.685 122.820 0.064 0.000 1.902 267 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 267 A C 2.120 179.771 177.584 0.111 0.000 1.181 267 A CA 1.538 53.600 52.037 0.042 0.000 0.623 267 A CB -0.578 18.383 19.000 -0.064 0.000 0.818 267 A HN 0.495 nan 8.150 nan 0.000 0.443 268 I N -2.054 118.618 120.570 0.170 0.000 2.353 268 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 268 I C 2.315 178.629 176.117 0.328 0.000 1.119 268 I CA 1.248 62.696 61.300 0.246 0.000 1.417 268 I CB -0.300 37.875 38.000 0.291 0.000 1.078 268 I HN 0.422 nan 8.210 nan 0.000 0.421 269 F N 1.926 122.027 119.950 0.252 0.000 2.134 269 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 269 F C 2.469 178.359 175.800 0.150 0.000 1.097 269 F CA 1.318 59.457 58.000 0.233 0.000 1.264 269 F CB -0.346 38.822 39.000 0.281 0.000 1.001 269 F HN 0.000 nan 8.300 nan 0.000 0.479 270 A N 0.580 123.496 122.820 0.160 0.000 1.883 270 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 270 A C 2.458 180.065 177.584 0.037 0.000 1.186 270 A CA 2.083 54.158 52.037 0.064 0.000 0.624 270 A CB -1.654 17.420 19.000 0.123 0.000 0.822 270 A HN 0.517 nan 8.150 nan 0.000 0.444 271 A N -0.174 122.679 122.820 0.055 0.000 1.908 271 A HA 0.093 4.413 4.320 -0.000 0.000 0.218 271 A C 2.531 180.195 177.584 0.133 0.000 1.181 271 A CA 2.391 54.468 52.037 0.068 0.000 0.627 271 A CB -1.116 17.897 19.000 0.021 0.000 0.818 271 A HN 1.164 nan 8.150 nan 0.000 0.445 272 A N 0.322 123.153 122.820 0.018 0.000 1.908 272 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 272 A C 2.061 179.616 177.584 -0.048 0.000 1.181 272 A CA 1.659 53.669 52.037 -0.045 0.000 0.627 272 A CB -0.705 18.262 19.000 -0.055 0.000 0.818 272 A HN 1.128 nan 8.150 nan 0.000 0.445 273 I N -3.207 117.261 120.570 -0.170 0.000 3.883 273 I HA 0.054 4.224 4.170 -0.000 0.000 0.326 273 I C 1.903 177.963 176.117 -0.096 0.000 1.283 273 I CA 0.755 61.947 61.300 -0.181 0.000 1.161 273 I CB -0.484 37.253 38.000 -0.438 0.000 1.012 273 I HN 0.499 nan 8.210 nan 0.000 0.421 274 H N 0.297 119.340 119.070 -0.044 0.000 2.518 274 H HA -0.067 4.489 4.556 -0.000 0.000 0.289 274 H C 0.100 175.390 175.328 -0.063 0.000 1.051 274 H CA 1.238 57.293 56.048 0.012 0.000 1.280 274 H CB -0.119 29.669 29.762 0.044 0.000 1.380 274 H HN 0.401 nan 8.280 nan 0.000 0.566 275 D N 1.089 121.019 120.400 -0.782 0.000 2.563 275 D HA 0.110 4.750 4.640 -0.000 0.000 0.237 275 D C -0.122 175.521 176.300 -1.095 0.000 1.282 275 D CA -0.272 53.098 54.000 -1.050 0.000 0.816 275 D CB 0.914 41.509 40.800 -0.341 0.000 1.066 275 D HN 0.105 nan 8.370 nan 0.000 0.501 276 V N 1.544 120.832 119.914 -1.043 0.000 2.599 276 V HA -0.022 4.098 4.120 -0.000 0.000 0.300 276 V C 0.609 176.369 176.094 -0.556 0.000 1.034 276 V CA 0.814 62.367 62.300 -1.244 0.000 1.115 276 V CB 0.685 32.051 31.823 -0.762 0.000 0.934 276 V HN 0.357 nan 8.190 nan 0.000 0.485 277 D N 3.327 123.438 120.400 -0.482 0.000 2.907 277 D HA -0.214 4.426 4.640 -0.000 0.000 0.226 277 D C 0.093 176.331 176.300 -0.104 0.000 1.141 277 D CA 1.173 55.101 54.000 -0.120 0.000 0.779 277 D CB -1.490 39.400 40.800 0.151 0.000 1.095 277 D HN 0.871 nan 8.370 nan 0.000 0.430 278 H N 0.063 118.945 119.070 -0.313 0.000 2.848 278 H HA 0.170 4.726 4.556 -0.000 0.000 0.317 278 H C -1.519 173.628 175.328 -0.302 0.000 1.046 278 H CA -0.495 55.481 56.048 -0.120 0.000 1.470 278 H CB 1.319 31.013 29.762 -0.114 0.000 1.483 278 H HN 0.123 nan 8.280 nan 0.000 0.548 279 P HA 0.088 nan 4.420 nan 0.000 0.249 279 P C 0.656 178.088 177.300 0.219 0.000 1.229 279 P CA 1.138 64.315 63.100 0.129 0.000 0.788 279 P CB 0.580 32.336 31.700 0.093 0.000 1.072 280 G N -0.262 108.793 108.800 0.425 0.000 2.157 280 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.248 280 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.248 280 G C 0.032 175.031 174.900 0.164 0.000 0.979 280 G CA 0.088 45.357 45.100 0.282 0.000 0.650 280 G HN 0.556 nan 8.290 nan 0.000 0.529 281 V N -1.686 118.292 119.914 0.107 0.000 3.001 281 V HA 0.956 5.076 4.120 -0.000 0.000 0.314 281 V C 0.545 176.666 176.094 0.045 0.000 1.099 281 V CA -0.119 62.128 62.300 -0.088 0.000 0.989 281 V CB 1.589 33.124 31.823 -0.480 0.000 1.040 281 V HN 1.391 nan 8.190 nan 0.000 0.434 282 S N 1.725 117.451 115.700 0.044 0.000 2.624 282 S HA 0.281 4.751 4.470 -0.000 0.000 0.263 282 S C 0.810 175.446 174.600 0.059 0.000 1.287 282 S CA -0.154 58.081 58.200 0.059 0.000 0.990 282 S CB 0.585 63.796 63.200 0.018 0.000 0.950 282 S HN 0.807 nan 8.310 nan 0.000 0.561 283 N N 0.827 119.533 118.700 0.010 0.000 2.094 283 N HA -0.166 4.574 4.740 -0.000 0.000 0.191 283 N C 1.702 177.226 175.510 0.024 0.000 1.023 283 N CA 1.648 54.694 53.050 -0.006 0.000 0.857 283 N CB -0.700 37.768 38.487 -0.031 0.000 1.013 283 N HN 0.755 nan 8.380 nan 0.000 0.426 284 Q N -0.054 119.762 119.800 0.026 0.000 2.167 284 Q HA 0.007 4.347 4.340 -0.000 0.000 0.202 284 Q C 1.792 177.826 176.000 0.056 0.000 0.970 284 Q CA 0.898 56.714 55.803 0.021 0.000 0.855 284 Q CB -0.481 28.256 28.738 -0.002 0.000 0.911 284 Q HN 0.391 nan 8.270 nan 0.000 0.438 285 F N -0.185 119.742 119.950 -0.038 0.000 2.134 285 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 285 F C 1.467 177.254 175.800 -0.021 0.000 1.097 285 F CA 1.295 59.280 58.000 -0.024 0.000 1.264 285 F CB -0.129 38.864 39.000 -0.013 0.000 1.001 285 F HN 0.086 nan 8.300 nan 0.000 0.479 286 L N -0.167 121.175 121.223 0.199 0.000 2.083 286 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 286 L C 2.437 179.288 176.870 -0.032 0.000 1.083 286 L CA 1.334 56.223 54.840 0.082 0.000 0.752 286 L CB -0.654 41.450 42.059 0.075 0.000 0.899 286 L HN 0.201 nan 8.230 nan 0.000 0.433 287 I N -0.215 120.337 120.570 -0.029 0.000 2.163 287 I HA -0.252 3.918 4.170 -0.000 0.000 0.240 287 I C 2.155 178.223 176.117 -0.082 0.000 1.081 287 I CA 1.046 62.321 61.300 -0.042 0.000 1.353 287 I CB -0.375 37.611 38.000 -0.024 0.000 1.054 287 I HN 0.296 nan 8.210 nan 0.000 0.407 288 N N 0.423 119.053 118.700 -0.116 0.000 2.223 288 N HA -0.144 4.596 4.740 -0.000 0.000 0.185 288 N C 1.696 177.083 175.510 -0.205 0.000 1.016 288 N CA 1.935 54.896 53.050 -0.149 0.000 0.863 288 N CB -0.598 37.788 38.487 -0.168 0.000 0.983 288 N HN 0.459 nan 8.380 nan 0.000 0.429 289 T N -2.115 112.262 114.554 -0.294 0.000 3.144 289 T HA 0.113 4.463 4.350 -0.000 0.000 0.249 289 T C 0.214 174.824 174.700 -0.150 0.000 1.089 289 T CA -0.383 61.546 62.100 -0.284 0.000 0.989 289 T CB -0.192 68.400 68.868 -0.460 0.000 0.992 289 T HN 0.072 nan 8.240 nan 0.000 0.540 290 N N 2.129 120.763 118.700 -0.109 0.000 2.727 290 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 290 N C 0.154 175.633 175.510 -0.052 0.000 1.048 290 N CA 1.038 54.048 53.050 -0.067 0.000 0.714 290 N CB -1.910 36.543 38.487 -0.057 0.000 0.959 290 N HN 0.901 nan 8.380 nan 0.000 0.544 291 S N -0.707 114.964 115.700 -0.049 0.000 2.580 291 S HA 0.129 4.599 4.470 -0.000 0.000 0.266 291 S C 1.400 175.985 174.600 -0.025 0.000 1.354 291 S CA -0.387 57.800 58.200 -0.022 0.000 1.008 291 S CB 1.516 64.719 63.200 0.006 0.000 0.898 291 S HN 0.114 nan 8.310 nan 0.000 0.555 292 E N 0.817 121.003 120.200 -0.024 0.000 2.110 292 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 292 E C 1.923 178.492 176.600 -0.052 0.000 0.988 292 E CA 1.074 57.451 56.400 -0.038 0.000 0.804 292 E CB -0.520 29.159 29.700 -0.035 0.000 0.745 292 E HN 0.700 nan 8.360 nan 0.000 0.458 293 L N 0.285 121.481 121.223 -0.045 0.000 2.093 293 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 293 L C 2.470 179.374 176.870 0.056 0.000 1.085 293 L CA 1.073 55.907 54.840 -0.011 0.000 0.755 293 L CB -0.422 41.598 42.059 -0.066 0.000 0.904 293 L HN 0.061 nan 8.230 nan 0.000 0.435 294 A N -0.124 122.708 122.820 0.020 0.000 1.930 294 A HA -0.108 4.211 4.320 -0.000 0.000 0.217 294 A C 2.224 179.811 177.584 0.006 0.000 1.175 294 A CA 1.090 53.144 52.037 0.028 0.000 0.627 294 A CB -0.501 18.499 19.000 0.001 0.000 0.815 294 A HN 0.340 nan 8.150 nan 0.000 0.443 295 L N -1.210 119.996 121.223 -0.028 0.000 2.056 295 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 295 L C 2.803 179.620 176.870 -0.089 0.000 1.078 295 L CA 1.744 56.555 54.840 -0.048 0.000 0.749 295 L CB -0.431 41.597 42.059 -0.051 0.000 0.901 295 L HN 0.590 nan 8.230 nan 0.000 0.433 296 M N -1.016 118.494 119.600 -0.150 0.000 2.117 296 M HA -0.243 4.237 4.480 -0.000 0.000 0.262 296 M C 1.311 177.343 176.300 -0.447 0.000 1.065 296 M CA 1.960 57.059 55.300 -0.336 0.000 1.114 296 M CB 0.021 32.326 32.600 -0.491 0.000 1.361 296 M HN 0.116 nan 8.290 nan 0.000 0.408 297 Y N 0.801 121.086 120.300 -0.025 0.000 2.555 297 Y HA 0.278 4.827 4.550 -0.000 0.000 0.259 297 Y C 0.335 176.222 175.900 -0.021 0.000 1.179 297 Y CA -0.568 57.520 58.100 -0.021 0.000 1.230 297 Y CB -0.188 38.256 38.460 -0.027 0.000 1.146 297 Y HN 0.366 nan 8.280 nan 0.000 0.526 298 N N 1.356 120.095 118.700 0.065 0.000 2.727 298 N HA -0.254 4.486 4.740 -0.000 0.000 0.249 298 N C -0.573 174.963 175.510 0.044 0.000 1.048 298 N CA 1.419 54.492 53.050 0.039 0.000 0.714 298 N CB -1.051 37.454 38.487 0.031 0.000 0.959 298 N HN 0.492 nan 8.380 nan 0.000 0.544 299 D N -2.007 118.422 120.400 0.049 0.000 2.978 299 D HA -0.220 4.420 4.640 -0.000 0.000 0.205 299 D C 0.178 176.491 176.300 0.021 0.000 1.093 299 D CA 1.861 55.877 54.000 0.028 0.000 1.006 299 D CB -0.789 40.017 40.800 0.011 0.000 1.116 299 D HN 0.744 nan 8.370 nan 0.000 0.419 300 E N 0.163 120.386 120.200 0.037 0.000 2.113 300 E HA 0.501 4.851 4.350 -0.000 0.000 0.273 300 E C -0.287 176.301 176.600 -0.020 0.000 0.924 300 E CA -0.402 56.005 56.400 0.012 0.000 0.764 300 E CB 0.866 30.580 29.700 0.023 0.000 1.104 300 E HN 0.021 nan 8.360 nan 0.000 0.406 301 S N 2.735 118.407 115.700 -0.047 0.000 3.410 301 S HA -0.170 4.300 4.470 -0.000 0.000 0.369 301 S C 1.189 175.688 174.600 -0.169 0.000 0.961 301 S CA 0.450 58.596 58.200 -0.089 0.000 1.248 301 S CB -1.375 61.776 63.200 -0.081 0.000 0.914 301 S HN 0.492 nan 8.310 nan 0.000 0.497 302 V N 0.732 120.567 119.914 -0.132 0.000 2.233 302 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 302 V C 2.243 178.148 176.094 -0.315 0.000 1.050 302 V CA 2.520 64.727 62.300 -0.155 0.000 1.010 302 V CB -0.477 31.326 31.823 -0.034 0.000 0.637 302 V HN 0.692 nan 8.190 nan 0.000 0.444 303 L N -0.558 120.481 121.223 -0.307 0.000 2.017 303 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 303 L C 2.631 179.019 176.870 -0.804 0.000 1.073 303 L CA 1.601 56.127 54.840 -0.524 0.000 0.745 303 L CB -0.579 41.205 42.059 -0.458 0.000 0.894 303 L HN 0.327 nan 8.230 nan 0.000 0.432 304 E N -0.081 119.848 120.200 -0.452 0.000 2.077 304 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 304 E C 1.995 178.432 176.600 -0.271 0.000 0.989 304 E CA 0.923 57.164 56.400 -0.264 0.000 0.800 304 E CB -0.223 29.438 29.700 -0.065 0.000 0.746 304 E HN 0.356 nan 8.360 nan 0.000 0.452 305 N N -0.101 118.354 118.700 -0.408 0.000 2.120 305 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 305 N C 1.798 177.033 175.510 -0.458 0.000 1.024 305 N CA 1.192 53.946 53.050 -0.493 0.000 0.852 305 N CB -0.246 37.691 38.487 -0.917 0.000 1.003 305 N HN 0.263 nan 8.380 nan 0.000 0.424 306 H N 0.929 119.607 119.070 -0.654 0.000 2.353 306 H HA -0.070 4.486 4.556 -0.000 0.000 0.300 306 H C 1.784 177.047 175.328 -0.109 0.000 1.090 306 H CA 1.794 57.679 56.048 -0.272 0.000 1.327 306 H CB -0.118 29.518 29.762 -0.211 0.000 1.383 306 H HN 0.283 nan 8.280 nan 0.000 0.508 307 H N -0.074 118.893 119.070 -0.172 0.000 2.352 307 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 307 H C 2.625 177.876 175.328 -0.129 0.000 1.097 307 H CA 1.469 57.396 56.048 -0.201 0.000 1.311 307 H CB -0.635 29.066 29.762 -0.102 0.000 1.377 307 H HN 0.356 nan 8.280 nan 0.000 0.504 308 L N 0.089 121.361 121.223 0.082 0.000 2.017 308 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 308 L C 2.853 179.876 176.870 0.255 0.000 1.073 308 L CA 1.057 56.024 54.840 0.211 0.000 0.745 308 L CB -0.524 41.664 42.059 0.215 0.000 0.894 308 L HN 0.234 nan 8.230 nan 0.000 0.432 309 A N -0.449 122.441 122.820 0.116 0.000 1.883 309 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 309 A C 2.328 179.953 177.584 0.069 0.000 1.186 309 A CA 1.980 54.096 52.037 0.133 0.000 0.624 309 A CB -0.890 18.208 19.000 0.162 0.000 0.822 309 A HN 0.199 nan 8.150 nan 0.000 0.444 310 V N -0.173 119.679 119.914 -0.102 0.000 2.295 310 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 310 V C 2.825 178.852 176.094 -0.111 0.000 1.049 310 V CA 1.996 64.189 62.300 -0.178 0.000 1.024 310 V CB -1.452 30.162 31.823 -0.348 0.000 0.648 310 V HN 0.615 nan 8.190 nan 0.000 0.447 311 G N -1.106 107.655 108.800 -0.065 0.000 2.422 311 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 311 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 311 G C 1.463 176.408 174.900 0.074 0.000 1.146 311 G CA 0.668 45.745 45.100 -0.039 0.000 0.769 311 G HN 0.465 nan 8.290 nan 0.000 0.547 312 F N 0.502 120.563 119.950 0.186 0.000 2.293 312 F HA 0.228 4.755 4.527 -0.000 0.000 0.297 312 F C 2.548 178.432 175.800 0.140 0.000 1.089 312 F CA 0.783 58.908 58.000 0.208 0.000 1.377 312 F CB 0.130 39.229 39.000 0.164 0.000 1.051 312 F HN -0.060 nan 8.300 nan 0.000 0.511 313 K N 0.803 121.339 120.400 0.227 0.000 2.097 313 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 313 K C 1.962 178.616 176.600 0.090 0.000 1.049 313 K CA 1.139 57.502 56.287 0.125 0.000 0.933 313 K CB -0.633 31.900 32.500 0.054 0.000 0.717 313 K HN 0.304 nan 8.250 nan 0.000 0.442 314 L N 0.770 122.032 121.223 0.065 0.000 2.362 314 L HA -0.106 4.233 4.340 -0.000 0.000 0.219 314 L C 2.060 179.067 176.870 0.229 0.000 1.134 314 L CA 0.411 55.277 54.840 0.043 0.000 0.807 314 L CB -0.209 41.745 42.059 -0.175 0.000 0.927 314 L HN 0.097 nan 8.230 nan 0.000 0.447 315 L N -0.973 120.412 121.223 0.269 0.000 2.478 315 L HA -0.084 4.256 4.340 -0.000 0.000 0.223 315 L C 2.436 179.365 176.870 0.100 0.000 1.140 315 L CA 0.204 55.136 54.840 0.153 0.000 0.842 315 L CB -0.309 41.792 42.059 0.071 0.000 0.953 315 L HN 0.284 nan 8.230 nan 0.000 0.452 316 Q N 0.257 120.119 119.800 0.103 0.000 2.230 316 Q HA -0.017 4.323 4.340 -0.000 0.000 0.202 316 Q C 0.390 176.408 176.000 0.031 0.000 0.963 316 Q CA 0.747 56.590 55.803 0.067 0.000 0.866 316 Q CB 0.028 28.806 28.738 0.067 0.000 0.931 316 Q HN 0.470 nan 8.270 nan 0.000 0.452 317 E N 1.317 121.534 120.200 0.030 0.000 2.290 317 E HA 0.005 4.355 4.350 -0.000 0.000 0.277 317 E C 0.773 177.345 176.600 -0.047 0.000 1.035 317 E CA -0.024 56.371 56.400 -0.009 0.000 0.873 317 E CB 0.720 30.433 29.700 0.021 0.000 1.029 317 E HN 0.281 nan 8.360 nan 0.000 0.419 318 E N 2.263 122.374 120.200 -0.148 0.000 2.147 318 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 318 E C 0.549 177.069 176.600 -0.134 0.000 1.005 318 E CA 1.167 57.458 56.400 -0.181 0.000 0.810 318 E CB -0.144 29.387 29.700 -0.280 0.000 0.736 318 E HN 0.483 nan 8.360 nan 0.000 0.460 322 I N -1.483 118.839 120.570 -0.414 0.000 2.700 322 I HA 0.012 4.182 4.170 -0.000 0.000 0.261 322 I C 0.592 176.508 176.117 -0.335 0.000 1.219 322 I CA 0.794 61.837 61.300 -0.427 0.000 1.463 322 I CB -0.371 37.238 38.000 -0.652 0.000 1.092 322 I HN 0.036 nan 8.210 nan 0.000 0.452 323 F N 0.864 120.732 119.950 -0.136 0.000 2.641 323 F HA 0.341 4.868 4.527 -0.000 0.000 0.302 323 F C 1.965 177.739 175.800 -0.044 0.000 1.098 323 F CA -0.464 57.464 58.000 -0.120 0.000 1.318 323 F CB -0.489 38.394 39.000 -0.195 0.000 1.035 323 F HN 0.062 nan 8.300 nan 0.000 0.551 324 M N 0.489 120.153 119.600 0.107 0.000 2.144 324 M HA -0.240 4.240 4.480 -0.000 0.000 0.260 324 M C 0.926 177.283 176.300 0.095 0.000 1.067 324 M CA 1.891 57.241 55.300 0.083 0.000 1.095 324 M CB -0.050 32.582 32.600 0.053 0.000 1.365 324 M HN -0.033 nan 8.290 nan 0.000 0.406 325 N N 0.440 119.213 118.700 0.122 0.000 2.268 325 N HA 0.253 4.993 4.740 -0.000 0.000 0.204 325 N C -0.223 175.377 175.510 0.149 0.000 1.124 325 N CA 0.119 53.243 53.050 0.123 0.000 0.838 325 N CB 0.175 38.736 38.487 0.125 0.000 0.994 325 N HN 0.364 nan 8.380 nan 0.000 0.489 326 L N 0.872 122.183 121.223 0.147 0.000 2.466 326 L HA 0.160 4.500 4.340 -0.000 0.000 0.257 326 L C 1.247 178.163 176.870 0.076 0.000 1.189 326 L CA -0.323 54.589 54.840 0.121 0.000 0.813 326 L CB 0.568 42.635 42.059 0.014 0.000 1.118 326 L HN 0.115 nan 8.230 nan 0.000 0.471 327 T N -2.127 112.463 114.554 0.061 0.000 2.788 327 T HA 0.071 4.421 4.350 -0.000 0.000 0.287 327 T C 0.913 175.621 174.700 0.014 0.000 1.007 327 T CA -0.586 61.536 62.100 0.037 0.000 1.005 327 T CB 1.049 69.936 68.868 0.033 0.000 1.012 327 T HN 0.665 nan 8.240 nan 0.000 0.530 328 K N 0.284 120.689 120.400 0.009 0.000 2.097 328 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 328 K C 2.157 178.746 176.600 -0.019 0.000 1.049 328 K CA 1.440 57.726 56.287 -0.002 0.000 0.933 328 K CB -0.195 32.304 32.500 -0.001 0.000 0.717 328 K HN 0.558 nan 8.250 nan 0.000 0.442 329 K N 1.179 121.568 120.400 -0.017 0.000 2.057 329 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 329 K C 1.994 178.567 176.600 -0.045 0.000 1.049 329 K CA 1.671 57.940 56.287 -0.030 0.000 0.931 329 K CB -0.084 32.404 32.500 -0.020 0.000 0.714 329 K HN 0.263 nan 8.250 nan 0.000 0.440 330 Q N -0.243 119.536 119.800 -0.036 0.000 2.084 330 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 330 Q C 2.273 178.193 176.000 -0.133 0.000 0.978 330 Q CA 1.480 57.246 55.803 -0.062 0.000 0.844 330 Q CB -0.105 28.618 28.738 -0.025 0.000 0.898 330 Q HN 0.252 nan 8.270 nan 0.000 0.426 331 R N 0.432 120.861 120.500 -0.119 0.000 2.081 331 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 331 R C 2.350 178.581 176.300 -0.114 0.000 1.131 331 R CA 1.542 57.554 56.100 -0.146 0.000 0.960 331 R CB -0.181 30.085 30.300 -0.056 0.000 0.856 331 R HN 0.361 nan 8.270 nan 0.000 0.436 332 Q N -0.016 119.733 119.800 -0.085 0.000 2.050 332 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 332 Q C 1.536 177.479 176.000 -0.094 0.000 0.980 332 Q CA 2.056 57.810 55.803 -0.082 0.000 0.840 332 Q CB 0.063 28.760 28.738 -0.069 0.000 0.898 332 Q HN 0.212 nan 8.270 nan 0.000 0.424 333 T N 1.776 116.270 114.554 -0.100 0.000 2.777 333 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 333 T C 1.805 176.460 174.700 -0.074 0.000 1.040 333 T CA 1.229 63.267 62.100 -0.103 0.000 1.141 333 T CB -0.303 68.507 68.868 -0.097 0.000 0.868 333 T HN 0.338 nan 8.240 nan 0.000 0.444 334 L N 0.947 122.096 121.223 -0.123 0.000 2.046 334 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 334 L C 2.699 179.557 176.870 -0.019 0.000 1.077 334 L CA 1.670 56.422 54.840 -0.147 0.000 0.747 334 L CB -0.256 41.558 42.059 -0.407 0.000 0.896 334 L HN 0.081 nan 8.230 nan 0.000 0.432 335 R N 0.018 120.507 120.500 -0.018 0.000 2.081 335 R HA -0.247 4.093 4.340 -0.000 0.000 0.235 335 R C 2.468 178.767 176.300 -0.002 0.000 1.131 335 R CA 2.004 58.118 56.100 0.023 0.000 0.960 335 R CB -0.292 29.911 30.300 -0.160 0.000 0.856 335 R HN 0.377 nan 8.270 nan 0.000 0.436 336 K N 0.210 120.597 120.400 -0.021 0.000 2.063 336 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 336 K C 2.084 178.741 176.600 0.095 0.000 1.048 336 K CA 1.979 58.273 56.287 0.012 0.000 0.928 336 K CB -0.059 32.430 32.500 -0.017 0.000 0.713 336 K HN 0.230 nan 8.250 nan 0.000 0.442 337 M N 0.224 119.898 119.600 0.124 0.000 2.132 337 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 337 M C 2.158 178.547 176.300 0.148 0.000 1.065 337 M CA 1.118 56.514 55.300 0.160 0.000 1.122 337 M CB -0.038 32.654 32.600 0.152 0.000 1.365 337 M HN -0.007 nan 8.290 nan 0.000 0.411 338 V N 0.743 120.777 119.914 0.201 0.000 2.358 338 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 338 V C 2.218 178.467 176.094 0.258 0.000 1.047 338 V CA 1.646 64.118 62.300 0.287 0.000 1.035 338 V CB -0.540 31.588 31.823 0.508 0.000 0.658 338 V HN 0.407 nan 8.190 nan 0.000 0.452 339 I N 0.159 120.861 120.570 0.220 0.000 2.163 339 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 339 I C 2.510 178.687 176.117 0.100 0.000 1.085 339 I CA 1.960 63.344 61.300 0.139 0.000 1.347 339 I CB -0.467 37.558 38.000 0.043 0.000 1.044 339 I HN 0.388 nan 8.210 nan 0.000 0.408 340 D N 0.923 121.378 120.400 0.092 0.000 2.092 340 D HA -0.221 4.418 4.640 -0.000 0.000 0.193 340 D C 2.319 178.651 176.300 0.054 0.000 0.994 340 D CA 1.798 55.839 54.000 0.068 0.000 0.828 340 D CB -0.044 40.805 40.800 0.081 0.000 0.963 340 D HN 0.244 nan 8.370 nan 0.000 0.450 341 M N -0.207 119.433 119.600 0.067 0.000 2.117 341 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 341 M C 2.437 178.774 176.300 0.061 0.000 1.065 341 M CA 0.862 56.191 55.300 0.048 0.000 1.114 341 M CB -0.064 32.566 32.600 0.049 0.000 1.361 341 M HN -0.065 nan 8.290 nan 0.000 0.408 342 V N 0.663 120.638 119.914 0.102 0.000 2.358 342 V HA -0.228 3.891 4.120 -0.000 0.000 0.246 342 V C 2.258 178.412 176.094 0.101 0.000 1.047 342 V CA 1.468 63.848 62.300 0.134 0.000 1.035 342 V CB -0.637 31.292 31.823 0.177 0.000 0.658 342 V HN 0.462 nan 8.190 nan 0.000 0.452 343 L N 0.400 121.661 121.223 0.063 0.000 2.127 343 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 343 L C 2.533 179.407 176.870 0.007 0.000 1.089 343 L CA 1.469 56.324 54.840 0.024 0.000 0.757 343 L CB -0.709 41.357 42.059 0.010 0.000 0.899 343 L HN 0.375 nan 8.230 nan 0.000 0.434 344 A N -0.300 122.519 122.820 -0.001 0.000 2.209 344 A HA -0.104 4.215 4.320 -0.000 0.000 0.212 344 A C 2.200 179.735 177.584 -0.081 0.000 1.158 344 A CA 1.444 53.446 52.037 -0.058 0.000 0.742 344 A CB -0.709 18.255 19.000 -0.060 0.000 0.790 344 A HN 0.517 nan 8.150 nan 0.000 0.472 345 T N -2.693 111.878 114.554 0.028 0.000 3.113 345 T HA 0.019 4.369 4.350 -0.000 0.000 0.256 345 T C 0.484 175.266 174.700 0.135 0.000 1.131 345 T CA 0.349 62.520 62.100 0.118 0.000 1.074 345 T CB -0.351 68.628 68.868 0.186 0.000 0.944 345 T HN 0.285 nan 8.240 nan 0.000 0.516 346 D N 1.480 121.917 120.400 0.062 0.000 2.363 346 D HA 0.059 4.699 4.640 -0.000 0.000 0.263 346 D C 1.172 177.498 176.300 0.043 0.000 1.258 346 D CA -0.310 53.721 54.000 0.051 0.000 0.907 346 D CB 0.627 41.429 40.800 0.004 0.000 1.107 346 D HN -0.016 nan 8.370 nan 0.000 0.495 347 M N 2.578 122.236 119.600 0.097 0.000 2.346 347 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 347 M C 1.970 178.312 176.300 0.070 0.000 1.064 347 M CA 0.796 56.173 55.300 0.129 0.000 1.083 347 M CB -0.979 31.708 32.600 0.144 0.000 1.399 347 M HN 0.517 nan 8.290 nan 0.000 0.435 348 S N -0.117 115.580 115.700 -0.006 0.000 2.474 348 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 348 S C 1.510 176.091 174.600 -0.032 0.000 0.997 348 S CA 0.723 58.880 58.200 -0.071 0.000 0.949 348 S CB -0.298 62.835 63.200 -0.111 0.000 0.766 348 S HN 0.517 nan 8.310 nan 0.000 0.517 349 K N -0.055 120.336 120.400 -0.014 0.000 2.374 349 K HA 0.119 4.439 4.320 -0.000 0.000 0.196 349 K C 1.480 178.058 176.600 -0.037 0.000 1.023 349 K CA 0.404 56.672 56.287 -0.033 0.000 1.103 349 K CB -0.119 32.343 32.500 -0.064 0.000 0.848 349 K HN 0.582 nan 8.250 nan 0.000 0.528 350 H N 1.829 120.863 119.070 -0.059 0.000 2.290 350 H HA -0.062 4.494 4.556 -0.000 0.000 0.298 350 H C 1.987 177.349 175.328 0.057 0.000 1.087 350 H CA 1.814 57.862 56.048 -0.000 0.000 1.291 350 H CB 0.168 30.032 29.762 0.170 0.000 1.369 350 H HN -0.074 nan 8.280 nan 0.000 0.492 351 M N 0.045 119.626 119.600 -0.032 0.000 2.149 351 M HA -0.150 4.329 4.480 -0.000 0.000 0.261 351 M C 2.617 178.866 176.300 -0.085 0.000 1.064 351 M CA 1.690 56.951 55.300 -0.065 0.000 1.102 351 M CB -1.234 31.429 32.600 0.105 0.000 1.369 351 M HN 0.491 nan 8.290 nan 0.000 0.408 352 S N 0.016 115.683 115.700 -0.056 0.000 2.414 352 S HA -0.067 4.403 4.470 -0.000 0.000 0.227 352 S C 1.895 176.451 174.600 -0.073 0.000 1.022 352 S CA 0.517 58.691 58.200 -0.044 0.000 0.958 352 S CB -0.057 63.130 63.200 -0.022 0.000 0.797 352 S HN 0.311 nan 8.310 nan 0.000 0.493 353 L N 0.971 122.123 121.223 -0.118 0.000 2.093 353 L HA 0.183 4.523 4.340 -0.000 0.000 0.208 353 L C 2.260 179.070 176.870 -0.099 0.000 1.085 353 L CA 1.198 55.971 54.840 -0.111 0.000 0.755 353 L CB -0.788 41.174 42.059 -0.161 0.000 0.904 353 L HN 0.409 nan 8.230 nan 0.000 0.435 354 L N -0.632 120.485 121.223 -0.177 0.000 2.027 354 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 354 L C 2.525 179.353 176.870 -0.070 0.000 1.074 354 L CA 2.044 56.797 54.840 -0.146 0.000 0.745 354 L CB -1.093 40.810 42.059 -0.259 0.000 0.898 354 L HN 0.201 nan 8.230 nan 0.000 0.433 355 A N -0.746 122.038 122.820 -0.061 0.000 1.917 355 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 355 A C 2.033 179.604 177.584 -0.022 0.000 1.182 355 A CA 2.119 54.141 52.037 -0.026 0.000 0.633 355 A CB -0.885 18.106 19.000 -0.014 0.000 0.819 355 A HN 0.584 nan 8.150 nan 0.000 0.448 356 D N -0.770 119.613 120.400 -0.028 0.000 2.183 356 D HA -0.072 4.568 4.640 -0.000 0.000 0.203 356 D C 1.822 178.112 176.300 -0.017 0.000 0.969 356 D CA 1.044 55.031 54.000 -0.021 0.000 0.842 356 D CB -0.193 40.595 40.800 -0.021 0.000 0.957 356 D HN 0.375 nan 8.370 nan 0.000 0.484 357 L N 1.394 122.607 121.223 -0.015 0.000 2.093 357 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 357 L C 1.941 178.801 176.870 -0.016 0.000 1.085 357 L CA 1.602 56.440 54.840 -0.003 0.000 0.755 357 L CB -0.202 41.870 42.059 0.022 0.000 0.904 357 L HN -0.206 nan 8.230 nan 0.000 0.435 358 K N -1.211 119.179 120.400 -0.017 0.000 2.097 358 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 358 K C 1.870 178.458 176.600 -0.021 0.000 1.049 358 K CA 1.828 58.104 56.287 -0.018 0.000 0.933 358 K CB -0.289 32.205 32.500 -0.010 0.000 0.717 358 K HN 0.375 nan 8.250 nan 0.000 0.442 359 T N 1.465 116.008 114.554 -0.018 0.000 2.788 359 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 359 T C 1.700 176.385 174.700 -0.025 0.000 1.044 359 T CA 1.268 63.358 62.100 -0.018 0.000 1.139 359 T CB -0.071 68.788 68.868 -0.014 0.000 0.867 359 T HN 0.254 nan 8.240 nan 0.000 0.454 360 M N 0.722 120.304 119.600 -0.029 0.000 2.175 360 M HA -0.055 4.425 4.480 -0.000 0.000 0.264 360 M C 2.056 178.324 176.300 -0.054 0.000 1.063 360 M CA 1.298 56.575 55.300 -0.039 0.000 1.119 360 M CB -0.176 32.401 32.600 -0.037 0.000 1.377 360 M HN 0.036 nan 8.290 nan 0.000 0.415 361 V N 0.692 120.572 119.914 -0.057 0.000 2.427 361 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 361 V C 1.987 178.049 176.094 -0.054 0.000 1.051 361 V CA 2.039 64.297 62.300 -0.070 0.000 1.048 361 V CB -0.771 31.012 31.823 -0.067 0.000 0.666 361 V HN 0.535 nan 8.190 nan 0.000 0.456 362 E N 0.309 120.486 120.200 -0.040 0.000 2.106 362 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 362 E C 1.898 178.479 176.600 -0.032 0.000 0.984 362 E CA 1.767 58.149 56.400 -0.031 0.000 0.806 362 E CB -0.142 29.545 29.700 -0.022 0.000 0.750 362 E HN 0.760 nan 8.360 nan 0.000 0.458 363 T N -0.502 114.031 114.554 -0.034 0.000 3.176 363 T HA 0.111 4.461 4.350 -0.000 0.000 0.263 363 T C 0.300 174.975 174.700 -0.042 0.000 1.021 363 T CA -0.609 61.471 62.100 -0.033 0.000 0.905 363 T CB -0.248 68.604 68.868 -0.027 0.000 1.057 363 T HN 0.028 nan 8.240 nan 0.000 0.558 364 K N 1.413 121.781 120.400 -0.053 0.000 2.436 364 K HA 0.261 4.581 4.320 -0.000 0.000 0.275 364 K C -0.909 175.655 176.600 -0.061 0.000 0.999 364 K CA -0.239 56.008 56.287 -0.066 0.000 0.980 364 K CB 0.432 32.880 32.500 -0.086 0.000 0.919 364 K HN 0.004 nan 8.250 nan 0.000 0.484 365 K N 2.435 122.797 120.400 -0.064 0.000 2.413 365 K HA 0.241 4.561 4.320 -0.000 0.000 0.257 365 K C -1.224 175.335 176.600 -0.068 0.000 0.946 365 K CA -0.816 55.436 56.287 -0.058 0.000 0.823 365 K CB 2.201 34.672 32.500 -0.049 0.000 1.109 365 K HN 0.566 nan 8.250 nan 0.000 0.427 366 V N 1.350 121.226 119.914 -0.064 0.000 2.448 366 V HA 0.579 4.699 4.120 -0.000 0.000 0.295 366 V C 0.170 176.230 176.094 -0.057 0.000 1.025 366 V CA -0.411 61.847 62.300 -0.069 0.000 0.859 366 V CB 1.246 33.024 31.823 -0.075 0.000 0.988 366 V HN 0.898 nan 8.190 nan 0.000 0.431 367 T N 2.772 117.292 114.554 -0.057 0.000 2.698 367 T HA 0.199 4.549 4.350 -0.000 0.000 0.295 367 T C 1.560 176.235 174.700 -0.042 0.000 1.007 367 T CA 0.352 62.423 62.100 -0.047 0.000 0.980 367 T CB 0.708 69.547 68.868 -0.048 0.000 1.036 367 T HN 1.559 nan 8.240 nan 0.000 0.526 368 S N 0.192 115.871 115.700 -0.036 0.000 2.419 368 S HA -0.158 4.311 4.470 -0.000 0.000 0.235 368 S C 2.068 176.648 174.600 -0.032 0.000 1.019 368 S CA 1.144 59.326 58.200 -0.031 0.000 0.982 368 S CB -1.184 62.000 63.200 -0.026 0.000 0.789 368 S HN 1.031 nan 8.310 nan 0.000 0.490 369 S N 0.517 116.196 115.700 -0.035 0.000 2.603 369 S HA 0.415 4.885 4.470 -0.000 0.000 0.220 369 S C 1.526 176.102 174.600 -0.040 0.000 0.967 369 S CA 0.445 58.624 58.200 -0.035 0.000 0.920 369 S CB -0.655 62.524 63.200 -0.036 0.000 0.773 369 S HN 1.545 nan 8.310 nan 0.000 0.529 370 G N -0.039 108.734 108.800 -0.045 0.000 2.132 370 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.234 370 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.234 370 G C -0.066 174.795 174.900 -0.064 0.000 0.989 370 G CA 0.048 45.117 45.100 -0.051 0.000 0.676 370 G HN 0.653 nan 8.290 nan 0.000 0.522 371 V N 1.100 120.972 119.914 -0.070 0.000 2.630 371 V HA 0.593 4.713 4.120 -0.000 0.000 0.305 371 V C 1.079 177.112 176.094 -0.102 0.000 1.046 371 V CA -0.896 61.351 62.300 -0.088 0.000 0.934 371 V CB 1.837 33.610 31.823 -0.084 0.000 1.003 371 V HN 0.317 nan 8.190 nan 0.000 0.451 372 L N 4.065 125.211 121.223 -0.128 0.000 2.416 372 L HA 0.248 4.588 4.340 -0.000 0.000 0.272 372 L C -0.311 176.478 176.870 -0.134 0.000 1.161 372 L CA -0.145 54.613 54.840 -0.136 0.000 0.845 372 L CB 0.855 42.814 42.059 -0.167 0.000 1.119 372 L HN 0.461 nan 8.230 nan 0.000 0.464 373 L N 5.431 126.590 121.223 -0.108 0.000 2.265 373 L HA 0.418 4.758 4.340 -0.000 0.000 0.289 373 L C -0.732 176.085 176.870 -0.089 0.000 1.033 373 L CA 0.143 54.927 54.840 -0.093 0.000 0.814 373 L CB 0.751 42.769 42.059 -0.068 0.000 1.203 373 L HN 0.366 nan 8.230 nan 0.000 0.423 374 L N 5.445 126.610 121.223 -0.097 0.000 2.287 374 L HA 0.346 4.685 4.340 -0.000 0.000 0.287 374 L C 0.870 177.716 176.870 -0.041 0.000 1.022 374 L CA -0.698 54.098 54.840 -0.073 0.000 0.814 374 L CB 1.327 43.330 42.059 -0.092 0.000 1.217 374 L HN 0.632 nan 8.230 nan 0.000 0.420 375 D N 1.897 122.282 120.400 -0.025 0.000 2.156 375 D HA -0.161 4.478 4.640 -0.000 0.000 0.190 375 D C 0.575 176.883 176.300 0.012 0.000 0.998 375 D CA 1.956 55.951 54.000 -0.007 0.000 0.842 375 D CB 0.357 41.156 40.800 -0.001 0.000 0.974 375 D HN 0.622 nan 8.370 nan 0.000 0.447 376 N N -3.181 115.537 118.700 0.032 0.000 3.587 376 N HA -0.014 4.726 4.740 -0.000 0.000 0.339 376 N C 0.410 175.983 175.510 0.106 0.000 1.636 376 N CA -0.580 52.515 53.050 0.075 0.000 0.788 376 N CB -0.386 38.153 38.487 0.086 0.000 2.205 376 N HN -0.117 nan 8.380 nan 0.000 0.600 377 Y N 0.855 121.177 120.300 0.036 0.000 2.069 377 Y HA -0.242 4.308 4.550 -0.000 0.000 0.278 377 Y C 1.929 177.859 175.900 0.051 0.000 1.175 377 Y CA 3.067 61.196 58.100 0.049 0.000 1.134 377 Y CB -0.930 37.551 38.460 0.036 0.000 0.965 377 Y HN 0.544 nan 8.280 nan 0.000 0.498 378 T N 0.391 114.918 114.554 -0.045 0.000 2.685 378 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 378 T C 1.451 176.060 174.700 -0.152 0.000 1.034 378 T CA 1.751 63.774 62.100 -0.128 0.000 1.149 378 T CB -0.408 68.465 68.868 0.008 0.000 0.860 378 T HN 0.467 nan 8.240 nan 0.000 0.449 379 D N 0.539 120.892 120.400 -0.078 0.000 2.123 379 D HA 0.003 4.642 4.640 -0.000 0.000 0.200 379 D C 2.465 178.745 176.300 -0.033 0.000 0.976 379 D CA 0.717 54.688 54.000 -0.049 0.000 0.831 379 D CB -0.154 40.629 40.800 -0.029 0.000 0.974 379 D HN 0.356 nan 8.370 nan 0.000 0.469 380 R N 0.313 120.796 120.500 -0.030 0.000 2.070 380 R HA -0.105 4.235 4.340 -0.000 0.000 0.233 380 R C 2.324 178.645 176.300 0.035 0.000 1.137 380 R CA 0.672 56.839 56.100 0.113 0.000 0.945 380 R CB -0.467 29.937 30.300 0.173 0.000 0.845 380 R HN 0.140 nan 8.270 nan 0.000 0.430 381 I N 1.478 121.891 120.570 -0.261 0.000 2.493 381 I HA -0.229 3.941 4.170 -0.000 0.000 0.254 381 I C 2.419 178.458 176.117 -0.130 0.000 1.160 381 I CA 1.356 62.488 61.300 -0.279 0.000 1.445 381 I CB -0.268 37.373 38.000 -0.599 0.000 1.086 381 I HN 0.163 nan 8.210 nan 0.000 0.433 382 Q N -0.427 119.314 119.800 -0.099 0.000 2.079 382 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 382 Q C 2.131 178.155 176.000 0.039 0.000 0.974 382 Q CA 1.970 57.754 55.803 -0.033 0.000 0.840 382 Q CB 0.024 28.743 28.738 -0.031 0.000 0.898 382 Q HN 0.406 nan 8.270 nan 0.000 0.430 383 V N 0.912 120.881 119.914 0.091 0.000 2.358 383 V HA -0.248 3.871 4.120 -0.000 0.000 0.246 383 V C 2.272 178.489 176.094 0.205 0.000 1.047 383 V CA 1.406 63.833 62.300 0.210 0.000 1.035 383 V CB -0.463 31.531 31.823 0.284 0.000 0.658 383 V HN 0.389 nan 8.190 nan 0.000 0.452 384 L N -0.673 120.590 121.223 0.068 0.000 2.046 384 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 384 L C 2.796 179.645 176.870 -0.035 0.000 1.077 384 L CA 1.568 56.369 54.840 -0.065 0.000 0.747 384 L CB -0.602 41.341 42.059 -0.193 0.000 0.896 384 L HN 0.219 nan 8.230 nan 0.000 0.432 385 R N -0.040 120.451 120.500 -0.015 0.000 2.083 385 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 385 R C 2.110 178.412 176.300 0.004 0.000 1.137 385 R CA 1.522 57.615 56.100 -0.011 0.000 0.951 385 R CB -0.413 29.877 30.300 -0.017 0.000 0.851 385 R HN 0.466 nan 8.270 nan 0.000 0.434 386 N N 0.513 119.233 118.700 0.034 0.000 2.244 386 N HA -0.157 4.583 4.740 -0.000 0.000 0.183 386 N C 1.790 177.211 175.510 -0.148 0.000 1.016 386 N CA 0.933 54.007 53.050 0.040 0.000 0.866 386 N CB -0.036 38.534 38.487 0.140 0.000 0.980 386 N HN 0.266 nan 8.380 nan 0.000 0.430 387 M N 0.787 120.282 119.600 -0.175 0.000 2.099 387 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 387 M C 1.795 177.902 176.300 -0.322 0.000 1.067 387 M CA 1.310 56.334 55.300 -0.460 0.000 1.124 387 M CB 0.080 32.575 32.600 -0.175 0.000 1.353 387 M HN -0.143 nan 8.290 nan 0.000 0.410 388 V N -0.184 119.634 119.914 -0.159 0.000 2.427 388 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 388 V C 2.340 178.370 176.094 -0.107 0.000 1.051 388 V CA 2.194 64.418 62.300 -0.127 0.000 1.048 388 V CB -1.225 30.546 31.823 -0.087 0.000 0.666 388 V HN 0.592 nan 8.190 nan 0.000 0.456 389 H N -0.185 118.780 119.070 -0.175 0.000 2.321 389 H HA -0.184 4.372 4.556 -0.000 0.000 0.300 389 H C 2.276 177.502 175.328 -0.171 0.000 1.087 389 H CA 2.241 58.215 56.048 -0.124 0.000 1.319 389 H CB -0.686 29.032 29.762 -0.073 0.000 1.379 389 H HN 0.405 nan 8.280 nan 0.000 0.501 390 C N 0.583 119.609 119.300 -0.457 0.000 2.413 390 C HA -0.082 4.378 4.460 -0.000 0.000 0.276 390 C C 3.138 178.030 174.990 -0.163 0.000 1.236 390 C CA 1.130 59.729 59.018 -0.698 0.000 1.735 390 C CB -1.433 25.449 27.740 -1.430 0.000 2.031 390 C HN 0.783 nan 8.230 nan 0.000 0.474 391 A N 0.385 123.136 122.820 -0.115 0.000 1.908 391 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 391 A C 1.858 179.437 177.584 -0.008 0.000 1.181 391 A CA 2.449 54.508 52.037 0.035 0.000 0.627 391 A CB -0.801 18.174 19.000 -0.042 0.000 0.818 391 A HN 0.578 nan 8.150 nan 0.000 0.445 392 D N -0.352 120.013 120.400 -0.059 0.000 2.144 392 D HA -0.074 4.566 4.640 -0.000 0.000 0.199 392 D C 1.121 177.493 176.300 0.119 0.000 0.984 392 D CA 0.862 54.887 54.000 0.042 0.000 0.834 392 D CB -0.123 40.708 40.800 0.051 0.000 0.955 392 D HN 0.393 nan 8.370 nan 0.000 0.465 393 L N 0.539 121.791 121.223 0.049 0.000 2.978 393 L HA 0.217 4.557 4.340 -0.000 0.000 0.239 393 L C 1.294 178.307 176.870 0.238 0.000 1.293 393 L CA 0.028 54.930 54.840 0.105 0.000 1.085 393 L CB 0.043 42.061 42.059 -0.069 0.000 1.432 393 L HN 0.041 nan 8.230 nan 0.000 0.512 394 S N -2.954 112.858 115.700 0.188 0.000 2.517 394 S HA -0.019 4.451 4.470 -0.000 0.000 0.214 394 S C 1.209 175.766 174.600 -0.071 0.000 0.991 394 S CA -0.114 58.193 58.200 0.180 0.000 0.906 394 S CB -0.163 63.165 63.200 0.215 0.000 0.789 394 S HN 0.505 nan 8.310 nan 0.000 0.513 395 N N 3.088 121.722 118.700 -0.110 0.000 2.036 395 N HA -0.075 4.665 4.740 -0.000 0.000 0.195 395 N C -1.327 174.042 175.510 -0.236 0.000 1.037 395 N CA 1.669 54.654 53.050 -0.108 0.000 0.855 395 N CB -0.937 37.571 38.487 0.034 0.000 1.033 395 N HN 0.434 nan 8.380 nan 0.000 0.423 396 P HA -0.049 nan 4.420 nan 0.000 0.234 396 P C 0.821 177.780 177.300 -0.568 0.000 1.167 396 P CA 1.171 63.531 63.100 -1.234 0.000 0.763 396 P CB -0.071 31.121 31.700 -0.846 0.000 0.835 397 T N -5.270 109.077 114.554 -0.344 0.000 3.086 397 T HA 0.162 4.512 4.350 -0.000 0.000 0.250 397 T C 0.868 175.602 174.700 0.056 0.000 1.074 397 T CA -0.105 61.866 62.100 -0.215 0.000 0.988 397 T CB -0.174 68.424 68.868 -0.451 0.000 0.988 397 T HN -0.145 nan 8.240 nan 0.000 0.530 398 K N 2.673 123.075 120.400 0.003 0.000 2.127 398 K HA 0.436 4.756 4.320 -0.000 0.000 0.240 398 K C 0.712 177.368 176.600 0.092 0.000 1.024 398 K CA -0.308 56.001 56.287 0.036 0.000 0.918 398 K CB 0.869 33.381 32.500 0.020 0.000 1.108 398 K HN 0.462 nan 8.250 nan 0.000 0.485 399 S N 0.162 115.912 115.700 0.083 0.000 2.558 399 S HA -0.062 4.408 4.470 -0.000 0.000 0.287 399 S C 1.367 176.005 174.600 0.063 0.000 1.321 399 S CA -0.454 57.780 58.200 0.057 0.000 1.048 399 S CB 0.277 63.493 63.200 0.026 0.000 0.844 399 S HN 0.538 nan 8.310 nan 0.000 0.512 400 L N 1.633 122.852 121.223 -0.006 0.000 2.043 400 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 400 L C 2.592 179.357 176.870 -0.175 0.000 1.075 400 L CA 2.458 57.240 54.840 -0.096 0.000 0.752 400 L CB -1.109 40.749 42.059 -0.335 0.000 0.891 400 L HN 1.027 nan 8.230 nan 0.000 0.432 401 E N -0.722 119.370 120.200 -0.180 0.000 2.130 401 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 401 E C 2.160 178.637 176.600 -0.205 0.000 0.998 401 E CA 1.788 58.061 56.400 -0.211 0.000 0.806 401 E CB -0.193 29.405 29.700 -0.169 0.000 0.738 401 E HN 0.629 nan 8.360 nan 0.000 0.459 402 L N -0.269 120.909 121.223 -0.075 0.000 2.068 402 L HA -0.128 4.212 4.340 -0.000 0.000 0.204 402 L C 2.588 179.517 176.870 0.098 0.000 1.076 402 L CA 0.868 55.688 54.840 -0.033 0.000 0.753 402 L CB -0.600 41.575 42.059 0.193 0.000 0.910 402 L HN 0.253 nan 8.230 nan 0.000 0.439 403 Y N 1.577 121.954 120.300 0.129 0.000 2.165 403 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 403 Y C 2.660 178.678 175.900 0.197 0.000 1.155 403 Y CA 1.441 59.708 58.100 0.279 0.000 1.164 403 Y CB -0.453 38.141 38.460 0.222 0.000 0.978 403 Y HN 0.021 nan 8.280 nan 0.000 0.513 404 R N -0.158 120.296 120.500 -0.076 0.000 2.096 404 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 404 R C 2.344 178.562 176.300 -0.136 0.000 1.127 404 R CA 1.878 57.877 56.100 -0.169 0.000 0.968 404 R CB -0.322 29.795 30.300 -0.304 0.000 0.861 404 R HN 0.516 nan 8.270 nan 0.000 0.440 405 Q N -0.723 118.908 119.800 -0.281 0.000 2.079 405 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 405 Q C 1.861 177.746 176.000 -0.192 0.000 0.974 405 Q CA 1.603 57.141 55.803 -0.441 0.000 0.840 405 Q CB -0.153 27.939 28.738 -1.077 0.000 0.898 405 Q HN 0.461 nan 8.270 nan 0.000 0.430 406 W N 0.464 121.842 121.300 0.130 0.000 2.338 406 W HA -0.204 4.456 4.660 -0.000 0.000 0.304 406 W C 2.446 179.047 176.519 0.138 0.000 1.212 406 W CA 1.065 58.559 57.345 0.249 0.000 1.264 406 W CB -0.339 29.338 29.460 0.362 0.000 1.142 406 W HN 0.106 nan 8.180 nan 0.000 0.512 407 T N -0.022 114.692 114.554 0.268 0.000 2.746 407 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 407 T C 1.061 175.730 174.700 -0.051 0.000 1.039 407 T CA 1.764 63.888 62.100 0.039 0.000 1.142 407 T CB -0.490 68.357 68.868 -0.035 0.000 0.866 407 T HN 0.046 nan 8.240 nan 0.000 0.444 408 D N 0.811 121.198 120.400 -0.023 0.000 2.117 408 D HA -0.033 4.607 4.640 -0.000 0.000 0.197 408 D C 2.400 178.657 176.300 -0.071 0.000 0.987 408 D CA 0.934 54.898 54.000 -0.060 0.000 0.829 408 D CB -0.185 40.576 40.800 -0.066 0.000 0.961 408 D HN 0.330 nan 8.370 nan 0.000 0.460 409 R N -0.081 120.425 120.500 0.009 0.000 2.062 409 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 409 R C 2.361 178.639 176.300 -0.037 0.000 1.136 409 R CA 0.608 56.748 56.100 0.066 0.000 0.948 409 R CB -0.429 30.015 30.300 0.240 0.000 0.845 409 R HN 0.122 nan 8.270 nan 0.000 0.430 410 I N 0.676 121.151 120.570 -0.159 0.000 2.286 410 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 410 I C 1.924 177.539 176.117 -0.838 0.000 1.115 410 I CA 1.505 62.357 61.300 -0.746 0.000 1.392 410 I CB 0.018 37.308 38.000 -1.184 0.000 1.065 410 I HN 0.151 nan 8.210 nan 0.000 0.418 411 M N -0.470 118.760 119.600 -0.617 0.000 2.175 411 M HA -0.171 4.309 4.480 -0.000 0.000 0.264 411 M C 2.211 178.104 176.300 -0.677 0.000 1.063 411 M CA 1.414 56.249 55.300 -0.775 0.000 1.119 411 M CB -1.389 30.786 32.600 -0.708 0.000 1.377 411 M HN 0.380 nan 8.290 nan 0.000 0.415 412 E N 0.471 120.481 120.200 -0.316 0.000 2.077 412 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 412 E C 1.948 178.525 176.600 -0.038 0.000 0.989 412 E CA 1.521 57.862 56.400 -0.098 0.000 0.800 412 E CB 0.042 29.722 29.700 -0.033 0.000 0.746 412 E HN 0.578 nan 8.360 nan 0.000 0.452 413 E N -0.744 119.405 120.200 -0.085 0.000 2.047 413 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 413 E C 1.864 178.548 176.600 0.141 0.000 0.987 413 E CA 1.034 57.445 56.400 0.017 0.000 0.799 413 E CB -0.102 29.596 29.700 -0.004 0.000 0.752 413 E HN 0.250 nan 8.360 nan 0.000 0.449 414 F N 0.125 119.989 119.950 -0.142 0.000 2.134 414 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 414 F C 2.129 177.974 175.800 0.076 0.000 1.097 414 F CA 0.811 58.752 58.000 -0.098 0.000 1.264 414 F CB -0.901 37.971 39.000 -0.213 0.000 1.001 414 F HN 0.126 nan 8.300 nan 0.000 0.479 415 F N 0.440 120.481 119.950 0.152 0.000 2.171 415 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 415 F C 2.453 178.273 175.800 0.033 0.000 1.090 415 F CA 0.751 58.787 58.000 0.060 0.000 1.293 415 F CB -1.424 37.587 39.000 0.019 0.000 1.013 415 F HN 0.087 nan 8.300 nan 0.000 0.486 416 Q N 0.030 119.961 119.800 0.218 0.000 2.084 416 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 416 Q C 2.272 178.308 176.000 0.060 0.000 0.978 416 Q CA 1.730 57.602 55.803 0.114 0.000 0.844 416 Q CB -0.520 28.267 28.738 0.082 0.000 0.898 416 Q HN 0.554 nan 8.270 nan 0.000 0.426 417 Q N -0.234 119.588 119.800 0.037 0.000 2.061 417 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 417 Q C 2.003 178.015 176.000 0.020 0.000 0.984 417 Q CA 1.671 57.420 55.803 -0.090 0.000 0.846 417 Q CB -0.361 28.299 28.738 -0.129 0.000 0.902 417 Q HN 0.424 nan 8.270 nan 0.000 0.421 418 G N 0.586 109.444 108.800 0.096 0.000 2.442 418 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 418 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 418 G C 0.930 175.893 174.900 0.105 0.000 1.141 418 G CA 1.142 46.309 45.100 0.112 0.000 0.763 418 G HN 0.408 nan 8.290 nan 0.000 0.554 419 D N 0.533 120.989 120.400 0.093 0.000 2.144 419 D HA -0.029 4.611 4.640 -0.000 0.000 0.200 419 D C 2.475 178.835 176.300 0.099 0.000 0.978 419 D CA 0.784 54.836 54.000 0.086 0.000 0.833 419 D CB -0.133 40.709 40.800 0.070 0.000 0.961 419 D HN 0.314 nan 8.370 nan 0.000 0.470 420 K N 0.618 121.081 120.400 0.105 0.000 2.057 420 K HA -0.100 4.219 4.320 -0.000 0.000 0.206 420 K C 2.092 178.834 176.600 0.237 0.000 1.050 420 K CA 0.850 57.232 56.287 0.159 0.000 0.935 420 K CB -0.024 32.554 32.500 0.130 0.000 0.715 420 K HN 0.185 nan 8.250 nan 0.000 0.439 421 E N 0.487 120.848 120.200 0.268 0.000 2.085 421 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 421 E C 2.151 178.827 176.600 0.125 0.000 0.994 421 E CA 1.090 57.629 56.400 0.230 0.000 0.801 421 E CB -0.008 29.816 29.700 0.207 0.000 0.743 421 E HN 0.179 nan 8.360 nan 0.000 0.453 422 R N 1.050 121.615 120.500 0.108 0.000 2.070 422 R HA -0.181 4.158 4.340 -0.000 0.000 0.233 422 R C 2.069 178.409 176.300 0.067 0.000 1.137 422 R CA 1.690 57.836 56.100 0.077 0.000 0.945 422 R CB 0.001 30.349 30.300 0.080 0.000 0.845 422 R HN 0.142 nan 8.270 nan 0.000 0.430 423 E N -0.183 120.064 120.200 0.078 0.000 2.097 423 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 423 E C 1.912 178.545 176.600 0.055 0.000 1.000 423 E CA 1.502 57.941 56.400 0.065 0.000 0.804 423 E CB 0.005 29.750 29.700 0.075 0.000 0.740 423 E HN 0.312 nan 8.360 nan 0.000 0.454 424 R N -0.745 119.794 120.500 0.065 0.000 2.313 424 R HA 0.073 4.413 4.340 -0.000 0.000 0.199 424 R C 1.113 177.423 176.300 0.018 0.000 0.958 424 R CA 0.468 56.591 56.100 0.038 0.000 1.047 424 R CB 0.383 30.704 30.300 0.035 0.000 0.955 424 R HN 0.247 nan 8.270 nan 0.000 0.481 425 G N 1.191 110.005 108.800 0.025 0.000 2.168 425 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.257 425 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.257 425 G C 0.166 175.070 174.900 0.007 0.000 0.997 425 G CA 0.391 45.499 45.100 0.013 0.000 0.708 425 G HN 0.195 nan 8.290 nan 0.000 0.520 426 M N -0.430 119.177 119.600 0.011 0.000 2.159 426 M HA 0.477 4.957 4.480 -0.000 0.000 0.293 426 M C 0.717 177.027 176.300 0.016 0.000 1.186 426 M CA -0.388 54.912 55.300 0.000 0.000 1.073 426 M CB 0.526 33.118 32.600 -0.014 0.000 1.419 426 M HN 0.147 nan 8.290 nan 0.000 0.490 427 E N 1.059 121.265 120.200 0.010 0.000 2.344 427 E HA 0.222 4.572 4.350 -0.000 0.000 0.270 427 E C -1.076 175.545 176.600 0.033 0.000 1.021 427 E CA -0.103 56.307 56.400 0.017 0.000 0.887 427 E CB 0.487 30.192 29.700 0.008 0.000 0.997 427 E HN 0.337 nan 8.360 nan 0.000 0.429 428 I N 2.823 123.416 120.570 0.039 0.000 2.471 428 I HA 0.009 4.179 4.170 -0.000 0.000 0.286 428 I C 0.169 176.308 176.117 0.036 0.000 1.079 428 I CA -0.132 61.199 61.300 0.052 0.000 1.398 428 I CB 0.996 39.030 38.000 0.056 0.000 1.403 428 I HN 0.374 nan 8.210 nan 0.000 0.530 429 S N 8.387 124.106 115.700 0.032 0.000 2.498 429 S HA 0.067 4.537 4.470 -0.000 0.000 0.281 429 S C -1.358 173.244 174.600 0.003 0.000 1.265 429 S CA -0.879 57.318 58.200 -0.005 0.000 1.071 429 S CB 0.636 63.809 63.200 -0.045 0.000 0.894 429 S HN 0.493 nan 8.310 nan 0.000 0.491 430 P HA -0.150 nan 4.420 nan 0.000 0.216 430 P C 0.483 177.819 177.300 0.061 0.000 1.154 430 P CA 1.379 64.496 63.100 0.028 0.000 0.865 430 P CB 0.159 31.869 31.700 0.018 0.000 0.789 434 K N 2.019 121.955 120.400 -0.772 0.000 2.209 434 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 434 K C 0.816 176.949 176.600 -0.779 0.000 1.048 434 K CA 0.955 56.355 56.287 -1.479 0.000 0.940 434 K CB -0.124 31.617 32.500 -1.265 0.000 0.729 434 K HN 0.410 nan 8.250 nan 0.000 0.451 435 H N 0.173 119.059 119.070 -0.307 0.000 2.547 435 H HA 0.065 4.621 4.556 -0.000 0.000 0.272 435 H C 0.832 176.094 175.328 -0.110 0.000 0.989 435 H CA 1.377 57.325 56.048 -0.166 0.000 1.214 435 H CB 0.616 30.316 29.762 -0.104 0.000 1.389 435 H HN 0.390 nan 8.280 nan 0.000 0.577 436 T N -0.799 113.745 114.554 -0.016 0.000 3.115 436 T HA 0.262 4.611 4.350 -0.000 0.000 0.256 436 T C 1.007 175.731 174.700 0.040 0.000 0.970 436 T CA 0.230 62.343 62.100 0.023 0.000 1.010 436 T CB 0.224 69.116 68.868 0.040 0.000 1.151 436 T HN 0.276 nan 8.240 nan 0.000 0.479 437 A N 2.148 125.001 122.820 0.055 0.000 2.488 437 A HA 0.548 4.868 4.320 -0.000 0.000 0.249 437 A C 0.515 178.211 177.584 0.187 0.000 1.083 437 A CA -0.138 51.992 52.037 0.155 0.000 0.768 437 A CB 0.077 19.246 19.000 0.282 0.000 1.017 437 A HN 0.277 nan 8.150 nan 0.000 0.496 438 S N 2.558 118.355 115.700 0.161 0.000 2.465 438 S HA 0.264 4.734 4.470 -0.000 0.000 0.279 438 S C 1.174 175.873 174.600 0.165 0.000 1.201 438 S CA -0.600 57.689 58.200 0.148 0.000 1.053 438 S CB 0.457 63.724 63.200 0.112 0.000 0.953 438 S HN 0.616 nan 8.310 nan 0.000 0.488 439 V N 5.394 125.411 119.914 0.172 0.000 2.407 439 V HA -0.113 4.007 4.120 -0.000 0.000 0.248 439 V C 2.196 178.330 176.094 0.067 0.000 1.055 439 V CA 2.036 64.404 62.300 0.114 0.000 1.049 439 V CB -0.831 31.063 31.823 0.119 0.000 0.662 439 V HN 0.765 nan 8.190 nan 0.000 0.455 440 E N 0.204 120.480 120.200 0.127 0.000 2.046 440 E HA -0.130 4.219 4.350 -0.000 0.000 0.190 440 E C 2.235 178.896 176.600 0.102 0.000 0.982 440 E CA 0.979 57.480 56.400 0.170 0.000 0.800 440 E CB -0.300 29.511 29.700 0.184 0.000 0.756 440 E HN 0.509 nan 8.360 nan 0.000 0.449 441 K N 0.324 120.789 120.400 0.108 0.000 2.097 441 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 441 K C 2.272 178.960 176.600 0.146 0.000 1.049 441 K CA 1.267 57.625 56.287 0.119 0.000 0.933 441 K CB -0.116 32.459 32.500 0.126 0.000 0.717 441 K HN -0.032 nan 8.250 nan 0.000 0.442 442 S N 0.965 116.753 115.700 0.147 0.000 2.382 442 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 442 S C 1.871 176.581 174.600 0.183 0.000 1.027 442 S CA 1.044 59.367 58.200 0.204 0.000 0.991 442 S CB -0.063 63.233 63.200 0.160 0.000 0.823 442 S HN 0.262 nan 8.310 nan 0.000 0.469 443 Q N 0.643 120.456 119.800 0.021 0.000 2.123 443 Q HA 0.057 4.397 4.340 -0.000 0.000 0.199 443 Q C 2.437 178.490 176.000 0.088 0.000 0.966 443 Q CA 0.808 56.609 55.803 -0.003 0.000 0.845 443 Q CB -0.790 27.602 28.738 -0.577 0.000 0.907 443 Q HN 0.416 nan 8.270 nan 0.000 0.439 444 V N 0.466 120.413 119.914 0.054 0.000 2.343 444 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 444 V C 2.293 178.354 176.094 -0.056 0.000 1.051 444 V CA 2.015 64.340 62.300 0.042 0.000 1.036 444 V CB -1.189 30.667 31.823 0.056 0.000 0.654 444 V HN 0.433 nan 8.190 nan 0.000 0.451 445 G N -0.948 107.842 108.800 -0.016 0.000 2.418 445 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 445 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 445 G C 1.538 176.082 174.900 -0.593 0.000 1.158 445 G CA 0.922 45.895 45.100 -0.211 0.000 0.771 445 G HN 0.449 nan 8.290 nan 0.000 0.545 446 F N 1.617 121.366 119.950 -0.334 0.000 2.095 446 F HA -0.019 4.508 4.527 -0.000 0.000 0.298 446 F C 2.458 178.182 175.800 -0.127 0.000 1.104 446 F CA 0.959 58.883 58.000 -0.125 0.000 1.232 446 F CB -0.357 38.716 39.000 0.122 0.000 0.987 446 F HN 0.118 nan 8.300 nan 0.000 0.475 447 I N -0.053 120.418 120.570 -0.165 0.000 2.163 447 I HA -0.285 3.884 4.170 -0.000 0.000 0.240 447 I C 2.109 178.095 176.117 -0.219 0.000 1.081 447 I CA 1.560 62.730 61.300 -0.216 0.000 1.353 447 I CB -0.637 37.316 38.000 -0.077 0.000 1.054 447 I HN 0.028 nan 8.210 nan 0.000 0.407 448 D N 0.255 120.443 120.400 -0.353 0.000 2.097 448 D HA -0.194 4.446 4.640 -0.000 0.000 0.195 448 D C 1.974 177.974 176.300 -0.501 0.000 0.989 448 D CA 1.835 55.516 54.000 -0.531 0.000 0.827 448 D CB -0.254 39.984 40.800 -0.937 0.000 0.966 448 D HN 0.453 nan 8.370 nan 0.000 0.456 449 Y N -0.873 119.311 120.300 -0.194 0.000 2.497 449 Y HA 0.293 4.843 4.550 -0.000 0.000 0.265 449 Y C 2.021 177.937 175.900 0.028 0.000 1.111 449 Y CA -0.081 57.963 58.100 -0.093 0.000 1.288 449 Y CB 0.714 39.062 38.460 -0.187 0.000 1.082 449 Y HN -0.090 nan 8.280 nan 0.000 0.536 450 I N -2.488 118.111 120.570 0.047 0.000 3.669 450 I HA -0.065 4.105 4.170 -0.000 0.000 0.255 450 I C 1.706 177.777 176.117 -0.077 0.000 1.144 450 I CA 0.198 61.502 61.300 0.008 0.000 1.447 450 I CB -0.127 37.849 38.000 -0.040 0.000 1.622 450 I HN -0.225 nan 8.210 nan 0.000 0.435 451 V N 0.890 120.637 119.914 -0.279 0.000 2.307 451 V HA -0.296 3.823 4.120 -0.000 0.000 0.245 451 V C 2.450 178.603 176.094 0.098 0.000 1.045 451 V CA 2.478 64.674 62.300 -0.172 0.000 1.024 451 V CB -0.926 30.639 31.823 -0.429 0.000 0.651 451 V HN 0.470 nan 8.190 nan 0.000 0.449 452 H N 1.205 120.260 119.070 -0.024 0.000 2.326 452 H HA -0.074 4.482 4.556 -0.000 0.000 0.301 452 H C -0.173 175.211 175.328 0.093 0.000 1.081 452 H CA 2.074 58.149 56.048 0.045 0.000 1.334 452 H CB -1.145 28.602 29.762 -0.025 0.000 1.385 452 H HN 0.322 nan 8.280 nan 0.000 0.504 453 P HA -0.159 nan 4.420 nan 0.000 0.216 453 P C 1.629 178.944 177.300 0.025 0.000 1.150 453 P CA 1.131 64.260 63.100 0.049 0.000 0.837 453 P CB -0.049 31.739 31.700 0.147 0.000 0.786 454 L N -1.918 119.344 121.223 0.065 0.000 2.044 454 L HA -0.008 4.332 4.340 -0.000 0.000 0.205 454 L C 2.105 178.925 176.870 -0.084 0.000 1.075 454 L CA 1.720 56.558 54.840 -0.003 0.000 0.747 454 L CB -1.364 40.689 42.059 -0.011 0.000 0.903 454 L HN -0.082 nan 8.230 nan 0.000 0.435 455 W N 0.431 121.700 121.300 -0.052 0.000 2.402 455 W HA -0.124 4.536 4.660 -0.000 0.000 0.286 455 W C 2.651 179.141 176.519 -0.049 0.000 1.221 455 W CA 1.459 58.785 57.345 -0.032 0.000 1.257 455 W CB -0.117 29.295 29.460 -0.080 0.000 1.120 455 W HN 0.306 nan 8.180 nan 0.000 0.551 456 E N -0.350 119.839 120.200 -0.018 0.000 2.085 456 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 456 E C 1.768 178.361 176.600 -0.012 0.000 0.994 456 E CA 1.963 58.294 56.400 -0.114 0.000 0.801 456 E CB -0.123 29.382 29.700 -0.324 0.000 0.743 456 E HN 0.112 nan 8.360 nan 0.000 0.453 457 T N 0.592 115.148 114.554 0.003 0.000 2.857 457 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 457 T C 1.208 175.924 174.700 0.026 0.000 1.048 457 T CA 0.956 63.060 62.100 0.006 0.000 1.139 457 T CB -0.402 68.470 68.868 0.006 0.000 0.874 457 T HN 0.433 nan 8.240 nan 0.000 0.455 458 W N 2.157 123.381 121.300 -0.125 0.000 2.358 458 W HA -0.096 4.563 4.660 -0.000 0.000 0.303 458 W C 2.422 178.910 176.519 -0.052 0.000 1.208 458 W CA 1.194 58.454 57.345 -0.141 0.000 1.274 458 W CB -0.441 28.830 29.460 -0.316 0.000 1.138 458 W HN 0.289 nan 8.180 nan 0.000 0.515 459 A N 0.582 123.478 122.820 0.126 0.000 1.933 459 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 459 A C 1.589 179.122 177.584 -0.085 0.000 1.175 459 A CA 2.236 54.299 52.037 0.042 0.000 0.628 459 A CB -1.037 18.028 19.000 0.109 0.000 0.814 459 A HN 0.270 nan 8.150 nan 0.000 0.444 460 D N -0.779 119.572 120.400 -0.082 0.000 2.117 460 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 460 D C 1.802 178.006 176.300 -0.161 0.000 0.982 460 D CA 1.034 54.977 54.000 -0.096 0.000 0.828 460 D CB -0.215 40.545 40.800 -0.066 0.000 0.967 460 D HN 0.324 nan 8.370 nan 0.000 0.464 461 L N 0.361 121.436 121.223 -0.247 0.000 2.046 461 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 461 L C 1.697 178.344 176.870 -0.371 0.000 1.077 461 L CA 1.353 55.996 54.840 -0.328 0.000 0.747 461 L CB -0.166 41.611 42.059 -0.470 0.000 0.896 461 L HN 0.115 nan 8.230 nan 0.000 0.432 462 V N -1.759 117.886 119.914 -0.448 0.000 3.214 462 V HA 0.211 4.331 4.120 -0.000 0.000 0.330 462 V C 0.624 176.601 176.094 -0.195 0.000 1.403 462 V CA -0.372 61.715 62.300 -0.356 0.000 1.143 462 V CB -1.175 30.368 31.823 -0.467 0.000 1.098 462 V HN 0.597 nan 8.190 nan 0.000 0.463 463 Q N 1.845 121.553 119.800 -0.154 0.000 2.333 463 Q HA 0.184 4.524 4.340 -0.000 0.000 0.299 463 Q C -1.706 174.248 176.000 -0.076 0.000 1.067 463 Q CA -0.421 55.327 55.803 -0.092 0.000 0.943 463 Q CB 0.098 28.794 28.738 -0.070 0.000 1.233 463 Q HN 0.427 nan 8.270 nan 0.000 0.401 464 P HA 0.096 nan 4.420 nan 0.000 0.263 464 P C -0.467 176.811 177.300 -0.036 0.000 1.448 464 P CA -0.126 62.949 63.100 -0.041 0.000 0.983 464 P CB 0.403 32.085 31.700 -0.030 0.000 1.481 465 D N 1.627 122.002 120.400 -0.043 0.000 2.158 465 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 465 D C 1.576 177.861 176.300 -0.025 0.000 0.995 465 D CA 1.631 55.613 54.000 -0.030 0.000 0.846 465 D CB -0.422 40.364 40.800 -0.023 0.000 0.941 465 D HN 0.259 nan 8.370 nan 0.000 0.456 466 A N 0.125 122.947 122.820 0.002 0.000 2.379 466 A HA 0.064 4.384 4.320 -0.000 0.000 0.236 466 A C 1.817 179.393 177.584 -0.014 0.000 1.272 466 A CA -0.031 52.019 52.037 0.022 0.000 0.886 466 A CB 0.153 19.290 19.000 0.228 0.000 0.962 466 A HN -0.048 nan 8.150 nan 0.000 0.504 467 Q N 1.089 120.876 119.800 -0.021 0.000 2.084 467 Q HA -0.185 4.154 4.340 -0.000 0.000 0.202 467 Q C 1.040 177.020 176.000 -0.034 0.000 0.978 467 Q CA 2.288 58.082 55.803 -0.015 0.000 0.844 467 Q CB -0.232 28.500 28.738 -0.011 0.000 0.898 467 Q HN 0.589 nan 8.270 nan 0.000 0.426 468 D N -0.402 119.965 120.400 -0.055 0.000 2.144 468 D HA -0.143 4.496 4.640 -0.000 0.000 0.199 468 D C 1.861 178.103 176.300 -0.096 0.000 0.984 468 D CA 1.050 55.015 54.000 -0.059 0.000 0.834 468 D CB -0.147 40.620 40.800 -0.055 0.000 0.955 468 D HN 0.343 nan 8.370 nan 0.000 0.465 469 I N 0.177 120.634 120.570 -0.188 0.000 2.226 469 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 469 I C 2.211 178.207 176.117 -0.202 0.000 1.100 469 I CA 0.493 61.611 61.300 -0.302 0.000 1.374 469 I CB 0.027 37.676 38.000 -0.585 0.000 1.057 469 I HN -0.020 nan 8.210 nan 0.000 0.413 470 L N 0.324 121.487 121.223 -0.100 0.000 2.083 470 L HA -0.238 4.101 4.340 -0.000 0.000 0.209 470 L C 1.953 178.833 176.870 0.016 0.000 1.083 470 L CA 1.885 56.721 54.840 -0.008 0.000 0.752 470 L CB -0.818 41.268 42.059 0.045 0.000 0.899 470 L HN 0.223 nan 8.230 nan 0.000 0.433 471 D N -1.534 118.865 120.400 -0.002 0.000 2.117 471 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 471 D C 2.048 178.355 176.300 0.012 0.000 0.982 471 D CA 1.690 55.697 54.000 0.012 0.000 0.828 471 D CB -0.122 40.681 40.800 0.006 0.000 0.967 471 D HN 0.300 nan 8.370 nan 0.000 0.464 472 T N 1.331 115.881 114.554 -0.006 0.000 2.737 472 T HA -0.118 4.232 4.350 -0.000 0.000 0.265 472 T C 1.929 176.635 174.700 0.011 0.000 1.038 472 T CA 0.391 62.497 62.100 0.009 0.000 1.144 472 T CB -0.343 68.533 68.868 0.013 0.000 0.866 472 T HN 0.018 nan 8.240 nan 0.000 0.434 473 L N 1.531 122.734 121.223 -0.035 0.000 2.043 473 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 473 L C 2.214 179.104 176.870 0.034 0.000 1.075 473 L CA 1.843 56.660 54.840 -0.038 0.000 0.752 473 L CB -0.609 41.411 42.059 -0.064 0.000 0.891 473 L HN 0.292 nan 8.230 nan 0.000 0.432 474 E N -0.959 119.265 120.200 0.040 0.000 2.107 474 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 474 E C 1.762 178.399 176.600 0.061 0.000 0.982 474 E CA 1.102 57.518 56.400 0.027 0.000 0.809 474 E CB -0.100 29.609 29.700 0.015 0.000 0.756 474 E HN 0.531 nan 8.360 nan 0.000 0.459 475 D N 0.566 121.010 120.400 0.073 0.000 2.144 475 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 475 D C 1.589 177.993 176.300 0.173 0.000 0.978 475 D CA 0.759 54.819 54.000 0.101 0.000 0.833 475 D CB -0.255 40.590 40.800 0.075 0.000 0.961 475 D HN 0.071 nan 8.370 nan 0.000 0.470 476 N N 0.574 119.393 118.700 0.199 0.000 2.188 476 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 476 N C 1.753 177.549 175.510 0.477 0.000 1.018 476 N CA 0.396 53.661 53.050 0.359 0.000 0.858 476 N CB -0.187 38.556 38.487 0.426 0.000 0.989 476 N HN 0.149 nan 8.380 nan 0.000 0.426 477 R N 1.293 121.983 120.500 0.317 0.000 2.081 477 R HA -0.009 4.331 4.340 -0.000 0.000 0.235 477 R C 1.008 177.444 176.300 0.227 0.000 1.131 477 R CA 1.103 57.362 56.100 0.265 0.000 0.960 477 R CB -0.250 30.108 30.300 0.096 0.000 0.856 477 R HN 0.171 nan 8.270 nan 0.000 0.436 478 N N -0.062 118.742 118.700 0.174 0.000 2.244 478 N HA -0.176 4.564 4.740 -0.000 0.000 0.183 478 N C 1.236 176.834 175.510 0.147 0.000 1.016 478 N CA 1.174 54.298 53.050 0.124 0.000 0.866 478 N CB -0.529 38.014 38.487 0.093 0.000 0.980 478 N HN 0.324 nan 8.380 nan 0.000 0.430 479 W N 0.679 122.001 121.300 0.037 0.000 2.379 479 W HA -0.136 4.524 4.660 -0.000 0.000 0.307 479 W C 1.727 178.202 176.519 -0.074 0.000 1.200 479 W CA 1.171 58.488 57.345 -0.046 0.000 1.297 479 W CB -0.624 28.768 29.460 -0.112 0.000 1.140 479 W HN 0.019 nan 8.180 nan 0.000 0.507 480 Y N 0.521 120.932 120.300 0.185 0.000 2.224 480 Y HA -0.280 4.270 4.550 -0.000 0.000 0.289 480 Y C 2.661 178.491 175.900 -0.117 0.000 1.146 480 Y CA 2.272 60.370 58.100 -0.004 0.000 1.182 480 Y CB -1.170 37.395 38.460 0.174 0.000 0.983 480 Y HN 0.045 nan 8.280 nan 0.000 0.524 481 Q N 0.400 120.257 119.800 0.095 0.000 2.124 481 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 481 Q C 2.267 178.225 176.000 -0.070 0.000 0.977 481 Q CA 2.002 57.819 55.803 0.023 0.000 0.850 481 Q CB -0.482 28.275 28.738 0.032 0.000 0.901 481 Q HN 0.417 nan 8.270 nan 0.000 0.429 482 S N -1.264 114.343 115.700 -0.156 0.000 2.481 482 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 482 S C 1.519 175.939 174.600 -0.301 0.000 0.996 482 S CA 0.724 58.795 58.200 -0.215 0.000 0.942 482 S CB -0.104 62.950 63.200 -0.243 0.000 0.768 482 S HN 0.322 nan 8.310 nan 0.000 0.520 483 M N 0.900 120.261 119.600 -0.400 0.000 2.495 483 M HA 0.422 4.902 4.480 -0.000 0.000 0.237 483 M C -0.012 176.185 176.300 -0.172 0.000 1.131 483 M CA 0.135 55.202 55.300 -0.388 0.000 1.032 483 M CB -0.707 31.516 32.600 -0.628 0.000 1.513 483 M HN 0.306 nan 8.290 nan 0.000 0.488 484 I N 1.897 122.405 120.570 -0.103 0.000 2.312 484 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 484 I C -1.560 174.532 176.117 -0.041 0.000 1.031 484 I CA -1.616 59.661 61.300 -0.038 0.000 1.293 484 I CB 0.497 38.496 38.000 -0.000 0.000 1.403 484 I HN 0.034 nan 8.210 nan 0.000 0.484 502 L N 0.128 121.386 121.223 0.059 0.000 2.095 502 L HA 0.193 4.533 4.340 -0.000 0.000 0.204 502 L C 2.927 179.807 176.870 0.015 0.000 1.080 502 L CA 1.108 55.947 54.840 -0.001 0.000 0.759 502 L CB -0.283 41.825 42.059 0.082 0.000 0.914 502 L HN 0.202 nan 8.230 nan 0.000 0.439 503 M N -0.924 118.781 119.600 0.176 0.000 2.200 503 M HA -0.173 4.307 4.480 -0.000 0.000 0.265 503 M C 2.203 178.671 176.300 0.280 0.000 1.066 503 M CA 1.451 56.919 55.300 0.280 0.000 1.127 503 M CB -0.302 32.471 32.600 0.288 0.000 1.379 503 M HN 0.181 nan 8.290 nan 0.000 0.420 504 E N 0.984 121.315 120.200 0.218 0.000 2.150 504 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 504 E C 1.966 178.728 176.600 0.270 0.000 0.985 504 E CA 0.968 57.519 56.400 0.252 0.000 0.814 504 E CB 0.056 29.870 29.700 0.190 0.000 0.752 504 E HN 0.413 nan 8.360 nan 0.000 0.466 505 K N -0.104 120.388 120.400 0.153 0.000 2.057 505 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 505 K C 2.053 178.742 176.600 0.148 0.000 1.050 505 K CA 1.128 57.474 56.287 0.098 0.000 0.935 505 K CB -0.315 32.184 32.500 -0.002 0.000 0.715 505 K HN 0.082 nan 8.250 nan 0.000 0.439 506 F N 2.108 122.063 119.950 0.009 0.000 2.259 506 F HA -0.096 4.430 4.527 -0.000 0.000 0.298 506 F C 2.647 178.535 175.800 0.147 0.000 1.088 506 F CA 1.244 59.278 58.000 0.057 0.000 1.358 506 F CB -0.067 38.973 39.000 0.067 0.000 1.040 506 F HN 0.159 nan 8.300 nan 0.000 0.505 507 Q N -0.436 119.550 119.800 0.309 0.000 2.124 507 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 507 Q C 2.179 178.203 176.000 0.040 0.000 0.977 507 Q CA 1.809 57.732 55.803 0.201 0.000 0.850 507 Q CB -0.488 28.407 28.738 0.263 0.000 0.901 507 Q HN 0.475 nan 8.270 nan 0.000 0.429 508 F N 1.076 121.028 119.950 0.003 0.000 2.234 508 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 508 F C 2.401 178.144 175.800 -0.095 0.000 1.087 508 F CA 1.290 59.273 58.000 -0.029 0.000 1.340 508 F CB 0.077 39.069 39.000 -0.013 0.000 1.031 508 F HN 0.184 nan 8.300 nan 0.000 0.500 509 E N -0.085 120.105 120.200 -0.017 0.000 2.107 509 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 509 E C 2.150 178.602 176.600 -0.247 0.000 0.982 509 E CA 0.727 57.035 56.400 -0.154 0.000 0.809 509 E CB -0.125 29.414 29.700 -0.268 0.000 0.756 509 E HN 0.295 nan 8.360 nan 0.000 0.459 510 L N 0.936 121.964 121.223 -0.325 0.000 2.072 510 L HA -0.056 4.283 4.340 -0.000 0.000 0.205 510 L C 1.582 178.341 176.870 -0.186 0.000 1.079 510 L CA 1.447 56.126 54.840 -0.268 0.000 0.752 510 L CB -0.503 41.453 42.059 -0.172 0.000 0.906 510 L HN 0.103 nan 8.230 nan 0.000 0.436 511 T N 0.000 114.463 114.554 -0.152 0.000 3.816 511 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 511 T CA 0.000 62.015 62.100 -0.141 0.000 1.349 511 T CB 0.000 68.758 68.868 -0.183 0.000 0.612 511 T HN 0.000 nan 8.240 nan 0.000 0.658