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 1kmc_1_B DATA FIRST_RESID 149 DATA SEQUENCE PTYQYNMFXX XXELGKCIII NNKNFDGMGV RNGTDKDAEA LFKCFRSLGF DATA SEQUENCE DVIVYNDCSC AKMQDLLKKA SEEDXHTNAA CFACILLSHG EENVIYGKDX DATA SEQUENCE XXXXXGVTPI KDLTAHFRGD RCKTLLEKPK LFFIQAARGT ELDDGIQXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXR YKIPVEADFL FAYSTVPGYY SWRSPGRGSW DATA SEQUENCE FVQALCSILE EHGKDLEIMQ ILTRVNDRVA HFFEKKQIPC VVHSMLTKEL DATA SEQUENCE YFS 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 149 P HA 0.000 nan 4.420 nan 0.000 0.216 149 P C 0.000 177.324 177.300 0.039 0.000 1.155 149 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 149 P CB 0.000 31.710 31.700 0.016 0.000 0.726 150 T N 1.137 115.670 114.554 -0.035 0.000 2.956 150 T HA 0.546 4.896 4.350 -0.000 0.000 0.312 150 T C -0.742 173.922 174.700 -0.060 0.000 1.151 150 T CA -0.362 61.775 62.100 0.061 0.000 1.024 150 T CB 1.423 70.315 68.868 0.040 0.000 1.140 150 T HN 0.260 nan 8.240 nan 0.000 0.473 151 Y N 1.029 121.311 120.300 -0.030 0.000 2.564 151 Y HA 0.591 5.141 4.550 -0.000 0.000 0.347 151 Y C 1.068 176.944 175.900 -0.040 0.000 1.284 151 Y CA -0.977 57.108 58.100 -0.026 0.000 1.449 151 Y CB 0.671 39.115 38.460 -0.027 0.000 1.606 151 Y HN 0.483 nan 8.280 nan 0.000 0.594 152 Q N -1.009 118.904 119.800 0.190 0.000 2.297 152 Q HA 0.348 4.688 4.340 -0.000 0.000 0.269 152 Q C -1.685 174.371 176.000 0.094 0.000 1.051 152 Q CA -1.035 54.846 55.803 0.130 0.000 0.869 152 Q CB 1.348 30.214 28.738 0.213 0.000 1.346 152 Q HN 0.432 nan 8.270 nan 0.000 0.457 153 Y N 1.304 121.672 120.300 0.115 0.000 2.511 153 Y HA -0.032 4.518 4.550 -0.001 0.000 0.332 153 Y C 0.606 176.584 175.900 0.131 0.000 1.177 153 Y CA 0.123 58.281 58.100 0.097 0.000 1.422 153 Y CB 0.308 38.797 38.460 0.049 0.000 1.271 153 Y HN 0.558 nan 8.280 nan 0.000 0.550 154 N N 3.686 122.581 118.700 0.325 0.000 2.438 154 N HA 0.030 4.770 4.740 -0.000 0.000 0.267 154 N C -1.196 174.570 175.510 0.428 0.000 1.222 154 N CA -0.013 53.222 53.050 0.308 0.000 0.930 154 N CB 0.249 38.902 38.487 0.276 0.000 1.083 154 N HN 0.348 nan 8.380 nan 0.000 0.476 155 M N 5.015 124.807 119.600 0.320 0.000 2.080 155 M HA 0.377 4.857 4.480 -0.000 0.000 0.350 155 M C -1.015 175.517 176.300 0.387 0.000 1.143 155 M CA -0.172 55.323 55.300 0.326 0.000 1.064 155 M CB -0.961 31.752 32.600 0.188 0.000 1.429 155 M HN 0.567 nan 8.290 nan 0.000 0.418 162 L N 0.030 121.189 121.223 -0.107 0.000 2.347 162 L HA 0.486 4.825 4.340 -0.000 0.000 0.196 162 L C 0.864 177.604 176.870 -0.218 0.000 1.072 162 L CA 1.336 56.023 54.840 -0.255 0.000 0.817 162 L CB 0.964 42.681 42.059 -0.569 0.000 1.029 162 L HN 0.221 nan 8.230 nan 0.000 0.478 163 G N -0.169 108.569 108.800 -0.104 0.000 2.368 163 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.302 163 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.302 163 G C -1.660 173.405 174.900 0.274 0.000 1.329 163 G CA -0.715 44.455 45.100 0.117 0.000 0.935 163 G HN -0.021 nan 8.290 nan 0.000 0.590 164 K N -1.445 119.173 120.400 0.364 0.000 2.126 164 K HA 0.606 4.925 4.320 -0.000 0.000 0.257 164 K C -0.711 175.969 176.600 0.133 0.000 1.007 164 K CA -0.317 56.160 56.287 0.317 0.000 0.928 164 K CB 1.309 34.073 32.500 0.439 0.000 1.013 164 K HN 0.916 nan 8.250 nan 0.000 0.473 165 C N 6.377 125.675 119.300 -0.003 0.000 2.949 165 C HA 0.400 4.860 4.460 -0.000 0.000 0.306 165 C C -0.948 173.911 174.990 -0.219 0.000 1.045 165 C CA -0.979 57.836 59.018 -0.338 0.000 1.414 165 C CB -0.709 26.759 27.740 -0.452 0.000 1.854 165 C HN 0.615 nan 8.230 nan 0.000 0.487 166 I N 6.302 126.749 120.570 -0.206 0.000 2.436 166 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 166 I C 0.358 176.441 176.117 -0.055 0.000 1.083 166 I CA 0.281 61.605 61.300 0.040 0.000 1.372 166 I CB 0.400 38.494 38.000 0.156 0.000 1.408 166 I HN 0.536 nan 8.210 nan 0.000 0.516 167 I N 7.499 128.082 120.570 0.022 0.000 2.339 167 I HA 0.369 4.538 4.170 -0.000 0.000 0.290 167 I C 0.076 176.251 176.117 0.097 0.000 0.994 167 I CA -0.467 60.809 61.300 -0.041 0.000 1.191 167 I CB 1.612 39.548 38.000 -0.106 0.000 1.343 167 I HN 0.344 nan 8.210 nan 0.000 0.458 168 I N 6.362 126.976 120.570 0.073 0.000 2.306 168 I HA 0.187 4.357 4.170 -0.000 0.000 0.288 168 I C 0.186 176.336 176.117 0.055 0.000 1.036 168 I CA -0.169 61.193 61.300 0.103 0.000 1.221 168 I CB 0.665 38.719 38.000 0.089 0.000 1.385 168 I HN 0.599 nan 8.210 nan 0.000 0.472 169 N N 6.194 124.917 118.700 0.038 0.000 2.645 169 N HA 0.183 4.923 4.740 -0.000 0.000 0.233 169 N C -0.760 174.737 175.510 -0.022 0.000 1.058 169 N CA -0.559 52.493 53.050 0.003 0.000 0.942 169 N CB 0.426 38.902 38.487 -0.019 0.000 1.210 169 N HN 0.486 nan 8.380 nan 0.000 0.512 170 N N 2.822 121.513 118.700 -0.016 0.000 2.414 170 N HA 0.069 4.809 4.740 -0.000 0.000 0.256 170 N C 0.381 175.836 175.510 -0.091 0.000 1.029 170 N CA -0.063 52.913 53.050 -0.124 0.000 0.948 170 N CB 1.880 40.330 38.487 -0.062 0.000 1.102 170 N HN 0.618 nan 8.380 nan 0.000 0.496 171 K N 1.741 122.030 120.400 -0.185 0.000 2.380 171 K HA 0.217 4.537 4.320 -0.000 0.000 0.200 171 K C -0.489 176.129 176.600 0.030 0.000 1.201 171 K CA 0.177 56.457 56.287 -0.012 0.000 0.916 171 K CB 0.497 32.986 32.500 -0.019 0.000 1.187 171 K HN 0.342 nan 8.250 nan 0.000 0.498 172 N N 1.031 119.617 118.700 -0.190 0.000 2.424 172 N HA 0.237 4.977 4.740 -0.000 0.000 0.271 172 N C -1.381 173.972 175.510 -0.261 0.000 0.985 172 N CA -0.204 52.807 53.050 -0.065 0.000 0.921 172 N CB 1.141 39.601 38.487 -0.045 0.000 1.149 172 N HN -0.055 nan 8.380 nan 0.000 0.492 173 F N 0.318 120.302 119.950 0.056 0.000 2.492 173 F HA 0.311 4.838 4.527 -0.000 0.000 0.327 173 F C 1.671 177.500 175.800 0.047 0.000 1.079 173 F CA -1.016 57.025 58.000 0.068 0.000 0.967 173 F CB 1.078 40.131 39.000 0.089 0.000 1.169 173 F HN 0.254 nan 8.300 nan 0.000 0.472 174 D N 1.830 122.352 120.400 0.203 0.000 2.116 174 D HA -0.130 4.509 4.640 -0.000 0.000 0.193 174 D C 2.137 178.510 176.300 0.122 0.000 0.998 174 D CA 1.704 55.781 54.000 0.128 0.000 0.836 174 D CB -0.374 40.489 40.800 0.106 0.000 0.951 174 D HN 0.786 nan 8.370 nan 0.000 0.449 175 G N -0.463 108.334 108.800 -0.005 0.000 3.026 175 G HA2 0.010 3.970 3.960 -0.000 0.000 0.208 175 G HA3 0.010 3.970 3.960 -0.000 0.000 0.208 175 G C 0.631 175.433 174.900 -0.163 0.000 1.169 175 G CA -0.205 44.859 45.100 -0.060 0.000 0.788 175 G HN 0.029 nan 8.290 nan 0.000 0.533 176 M N 1.307 120.754 119.600 -0.255 0.000 2.242 176 M HA 0.345 4.824 4.480 -0.000 0.000 0.344 176 M C 1.035 177.151 176.300 -0.306 0.000 1.140 176 M CA -0.977 53.975 55.300 -0.581 0.000 1.160 176 M CB 0.780 32.724 32.600 -1.094 0.000 1.491 176 M HN 0.034 nan 8.290 nan 0.000 0.459 177 G N 1.423 110.052 108.800 -0.284 0.000 2.562 177 G HA2 0.431 4.390 3.960 -0.000 0.000 0.275 177 G HA3 0.431 4.390 3.960 -0.000 0.000 0.275 177 G C -0.588 174.430 174.900 0.196 0.000 1.196 177 G CA -0.669 44.429 45.100 -0.002 0.000 0.908 177 G HN 0.541 nan 8.290 nan 0.000 0.524 178 V N 1.414 121.420 119.914 0.153 0.000 2.403 178 V HA 0.071 4.191 4.120 -0.000 0.000 0.265 178 V C 1.106 177.269 176.094 0.115 0.000 1.034 178 V CA 0.040 62.443 62.300 0.172 0.000 1.036 178 V CB 0.325 32.211 31.823 0.105 0.000 1.032 178 V HN 0.620 nan 8.190 nan 0.000 0.478 179 R N 4.404 124.972 120.500 0.114 0.000 4.045 179 R HA 0.056 4.396 4.340 -0.000 0.000 0.174 179 R C 0.181 176.485 176.300 0.007 0.000 1.805 179 R CA -0.212 55.878 56.100 -0.016 0.000 1.368 179 R CB -0.606 29.638 30.300 -0.094 0.000 1.362 179 R HN 0.646 nan 8.270 nan 0.000 0.777 180 N N 0.724 119.438 118.700 0.022 0.000 2.412 180 N HA -0.036 4.704 4.740 -0.000 0.000 0.258 180 N C 1.294 176.818 175.510 0.024 0.000 1.236 180 N CA 1.282 54.349 53.050 0.028 0.000 0.882 180 N CB 1.341 39.851 38.487 0.037 0.000 1.066 180 N HN 0.682 nan 8.380 nan 0.000 0.465 181 G N 1.035 109.851 108.800 0.028 0.000 2.238 181 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 181 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 181 G C 1.044 175.959 174.900 0.025 0.000 0.996 181 G CA 0.462 45.583 45.100 0.035 0.000 0.632 181 G HN 0.568 nan 8.290 nan 0.000 0.503 182 T N 0.459 115.019 114.554 0.009 0.000 2.881 182 T HA -0.030 4.319 4.350 -0.000 0.000 0.270 182 T C 1.963 176.666 174.700 0.005 0.000 1.068 182 T CA 2.238 64.340 62.100 0.003 0.000 1.131 182 T CB -0.348 68.517 68.868 -0.005 0.000 0.871 182 T HN 0.359 nan 8.240 nan 0.000 0.479 183 D N 0.705 121.108 120.400 0.005 0.000 2.117 183 D HA -0.042 4.598 4.640 -0.000 0.000 0.198 183 D C 2.105 178.411 176.300 0.011 0.000 0.982 183 D CA 1.013 55.012 54.000 -0.001 0.000 0.828 183 D CB -0.245 40.553 40.800 -0.003 0.000 0.967 183 D HN 0.425 nan 8.370 nan 0.000 0.464 184 K N 0.561 120.975 120.400 0.023 0.000 2.057 184 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 184 K C 1.497 178.119 176.600 0.036 0.000 1.049 184 K CA 1.365 57.673 56.287 0.035 0.000 0.931 184 K CB 0.174 32.702 32.500 0.048 0.000 0.714 184 K HN -0.059 nan 8.250 nan 0.000 0.440 185 D N 0.257 120.676 120.400 0.031 0.000 2.092 185 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 185 D C 1.845 178.152 176.300 0.012 0.000 0.994 185 D CA 1.584 55.598 54.000 0.024 0.000 0.828 185 D CB -0.402 40.410 40.800 0.021 0.000 0.963 185 D HN 0.352 nan 8.370 nan 0.000 0.450 186 A N 0.923 123.746 122.820 0.005 0.000 1.908 186 A HA -0.250 4.069 4.320 -0.000 0.000 0.218 186 A C 2.148 179.765 177.584 0.055 0.000 1.181 186 A CA 2.160 54.197 52.037 0.001 0.000 0.627 186 A CB -0.609 18.379 19.000 -0.020 0.000 0.818 186 A HN 0.179 nan 8.150 nan 0.000 0.445 187 E N 0.257 120.493 120.200 0.059 0.000 2.058 187 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 187 E C 2.034 178.722 176.600 0.146 0.000 0.997 187 E CA 1.826 58.299 56.400 0.122 0.000 0.801 187 E CB -0.546 29.199 29.700 0.074 0.000 0.746 187 E HN 0.471 nan 8.360 nan 0.000 0.450 188 A N 0.385 123.250 122.820 0.074 0.000 1.902 188 A HA -0.110 4.209 4.320 -0.000 0.000 0.217 188 A C 2.374 179.973 177.584 0.025 0.000 1.181 188 A CA 1.438 53.500 52.037 0.041 0.000 0.623 188 A CB -0.696 18.320 19.000 0.027 0.000 0.818 188 A HN 0.341 nan 8.150 nan 0.000 0.443 189 L N -1.892 119.345 121.223 0.023 0.000 2.027 189 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 189 L C 2.503 179.396 176.870 0.038 0.000 1.074 189 L CA 1.633 56.476 54.840 0.006 0.000 0.745 189 L CB -0.684 41.294 42.059 -0.134 0.000 0.898 189 L HN 0.522 nan 8.230 nan 0.000 0.433 190 F N 1.451 121.357 119.950 -0.073 0.000 2.087 190 F HA -0.309 4.218 4.527 -0.000 0.000 0.299 190 F C 2.407 178.203 175.800 -0.006 0.000 1.100 190 F CA 1.820 59.783 58.000 -0.062 0.000 1.226 190 F CB -0.317 38.642 39.000 -0.068 0.000 0.983 190 F HN -0.107 nan 8.300 nan 0.000 0.479 191 K N -0.343 119.794 120.400 -0.438 0.000 2.025 191 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 191 K C 2.285 178.702 176.600 -0.307 0.000 1.049 191 K CA 1.577 57.570 56.287 -0.490 0.000 0.933 191 K CB -0.887 31.499 32.500 -0.189 0.000 0.714 191 K HN 0.345 nan 8.250 nan 0.000 0.438 192 C N 0.386 119.589 119.300 -0.162 0.000 2.413 192 C HA -0.127 4.333 4.460 -0.000 0.000 0.277 192 C C 2.424 177.264 174.990 -0.250 0.000 1.228 192 C CA 0.732 59.645 59.018 -0.175 0.000 1.731 192 C CB -0.929 26.726 27.740 -0.141 0.000 2.042 192 C HN 0.357 nan 8.230 nan 0.000 0.468 193 F N 0.681 120.439 119.950 -0.319 0.000 2.293 193 F HA -0.044 4.483 4.527 -0.000 0.000 0.300 193 F C 2.547 178.268 175.800 -0.133 0.000 1.086 193 F CA 1.222 59.057 58.000 -0.276 0.000 1.375 193 F CB -0.662 38.049 39.000 -0.482 0.000 1.045 193 F HN 0.194 nan 8.300 nan 0.000 0.516 194 R N 0.138 120.557 120.500 -0.135 0.000 2.066 194 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 194 R C 2.253 178.467 176.300 -0.143 0.000 1.131 194 R CA 1.720 57.711 56.100 -0.182 0.000 0.955 194 R CB -0.513 29.504 30.300 -0.472 0.000 0.851 194 R HN 0.158 nan 8.270 nan 0.000 0.432 195 S N 1.364 116.953 115.700 -0.185 0.000 2.400 195 S HA -0.117 4.352 4.470 -0.000 0.000 0.232 195 S C 1.895 176.407 174.600 -0.147 0.000 1.025 195 S CA 1.080 59.188 58.200 -0.153 0.000 0.993 195 S CB -0.186 62.920 63.200 -0.156 0.000 0.808 195 S HN 0.326 nan 8.310 nan 0.000 0.478 196 L N 0.230 121.342 121.223 -0.186 0.000 2.275 196 L HA 0.014 4.354 4.340 -0.000 0.000 0.215 196 L C 1.835 178.573 176.870 -0.221 0.000 1.119 196 L CA 0.870 55.569 54.840 -0.234 0.000 0.790 196 L CB -0.493 41.328 42.059 -0.398 0.000 0.919 196 L HN 0.582 nan 8.230 nan 0.000 0.443 197 G N -1.468 107.239 108.800 -0.154 0.000 2.159 197 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.170 197 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.170 197 G C 0.033 174.818 174.900 -0.191 0.000 1.007 197 G CA -0.695 44.304 45.100 -0.168 0.000 0.672 197 G HN 0.090 nan 8.290 nan 0.000 0.507 198 F N 1.373 121.260 119.950 -0.105 0.000 2.380 198 F HA 0.447 4.974 4.527 -0.001 0.000 0.325 198 F C 0.594 176.380 175.800 -0.023 0.000 1.136 198 F CA -0.290 57.677 58.000 -0.055 0.000 1.171 198 F CB 0.789 39.766 39.000 -0.038 0.000 1.230 198 F HN -0.086 nan 8.300 nan 0.000 0.554 199 D N 2.310 122.843 120.400 0.222 0.000 2.500 199 D HA 0.197 4.836 4.640 -0.000 0.000 0.219 199 D C -0.346 176.049 176.300 0.159 0.000 1.137 199 D CA 0.070 54.160 54.000 0.150 0.000 0.946 199 D CB 0.846 41.719 40.800 0.122 0.000 1.022 199 D HN 0.033 nan 8.370 nan 0.000 0.518 200 V N 2.750 122.761 119.914 0.162 0.000 2.811 200 V HA 0.307 4.426 4.120 -0.000 0.000 0.302 200 V C 0.749 176.913 176.094 0.117 0.000 1.063 200 V CA -0.139 62.250 62.300 0.148 0.000 1.088 200 V CB 1.062 33.038 31.823 0.254 0.000 0.982 200 V HN 0.313 nan 8.190 nan 0.000 0.485 201 I N 3.474 124.064 120.570 0.033 0.000 2.644 201 I HA 0.428 4.597 4.170 -0.000 0.000 0.291 201 I C -1.067 174.934 176.117 -0.192 0.000 1.180 201 I CA -0.651 60.585 61.300 -0.107 0.000 1.040 201 I CB 2.333 40.281 38.000 -0.087 0.000 1.255 201 I HN 0.247 nan 8.210 nan 0.000 0.422 202 V N 5.943 125.652 119.914 -0.342 0.000 2.448 202 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 202 V C -0.920 174.930 176.094 -0.408 0.000 1.025 202 V CA -0.672 61.467 62.300 -0.269 0.000 0.859 202 V CB 1.350 33.043 31.823 -0.216 0.000 0.988 202 V HN 0.420 nan 8.190 nan 0.000 0.431 203 Y N 2.790 123.059 120.300 -0.051 0.000 2.419 203 Y HA 0.574 5.123 4.550 -0.000 0.000 0.328 203 Y C 0.611 176.480 175.900 -0.052 0.000 1.162 203 Y CA -0.770 57.306 58.100 -0.040 0.000 1.174 203 Y CB 1.482 39.933 38.460 -0.015 0.000 1.228 203 Y HN 0.542 nan 8.280 nan 0.000 0.473 204 N N 0.926 119.675 118.700 0.083 0.000 2.262 204 N HA 0.152 4.891 4.740 -0.000 0.000 0.295 204 N C -1.749 173.749 175.510 -0.020 0.000 1.161 204 N CA -0.683 52.370 53.050 0.006 0.000 0.767 204 N CB 1.795 40.260 38.487 -0.036 0.000 1.499 204 N HN 0.652 nan 8.380 nan 0.000 0.476 205 D N 0.426 120.774 120.400 -0.086 0.000 2.810 205 D HA -0.157 4.483 4.640 -0.000 0.000 0.224 205 D C -0.383 175.858 176.300 -0.098 0.000 1.222 205 D CA 0.825 54.730 54.000 -0.160 0.000 0.698 205 D CB -1.260 39.450 40.800 -0.149 0.000 0.961 205 D HN 0.361 nan 8.370 nan 0.000 0.403 206 C N 1.179 120.440 119.300 -0.064 0.000 2.401 206 C HA 0.559 5.019 4.460 -0.000 0.000 0.365 206 C C 1.335 176.315 174.990 -0.017 0.000 1.250 206 C CA -0.790 58.216 59.018 -0.020 0.000 2.131 206 C CB 1.120 28.864 27.740 0.005 0.000 2.445 206 C HN 0.563 nan 8.230 nan 0.000 0.550 207 S N 1.049 116.748 115.700 -0.001 0.000 2.632 207 S HA 0.154 4.624 4.470 -0.000 0.000 0.267 207 S C 0.900 175.518 174.600 0.030 0.000 1.276 207 S CA -0.604 57.607 58.200 0.019 0.000 0.998 207 S CB 0.321 63.531 63.200 0.016 0.000 0.953 207 S HN 0.815 nan 8.310 nan 0.000 0.547 208 C N 0.792 120.117 119.300 0.042 0.000 2.411 208 C HA -0.026 4.434 4.460 -0.000 0.000 0.279 208 C C 3.047 178.056 174.990 0.031 0.000 1.288 208 C CA 1.039 60.081 59.018 0.040 0.000 1.764 208 C CB -2.155 25.602 27.740 0.029 0.000 1.974 208 C HN 0.982 nan 8.230 nan 0.000 0.498 209 A N 0.667 123.500 122.820 0.022 0.000 1.873 209 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 209 A C 2.099 179.685 177.584 0.003 0.000 1.186 209 A CA 2.085 54.131 52.037 0.014 0.000 0.616 209 A CB -0.496 18.510 19.000 0.010 0.000 0.823 209 A HN 0.508 nan 8.150 nan 0.000 0.442 210 K N -0.149 120.249 120.400 -0.003 0.000 2.032 210 K HA -0.075 4.244 4.320 -0.000 0.000 0.209 210 K C 2.003 178.575 176.600 -0.047 0.000 1.048 210 K CA 2.075 58.347 56.287 -0.025 0.000 0.927 210 K CB -0.446 32.044 32.500 -0.017 0.000 0.712 210 K HN 0.493 nan 8.250 nan 0.000 0.441 211 M N 0.249 119.839 119.600 -0.017 0.000 2.080 211 M HA -0.227 4.253 4.480 -0.000 0.000 0.260 211 M C 2.233 178.549 176.300 0.027 0.000 1.068 211 M CA 1.601 56.900 55.300 -0.002 0.000 1.109 211 M CB -0.412 32.217 32.600 0.049 0.000 1.342 211 M HN 0.162 nan 8.290 nan 0.000 0.405 212 Q N 0.258 120.088 119.800 0.049 0.000 2.050 212 Q HA -0.200 4.139 4.340 -0.000 0.000 0.202 212 Q C 1.636 177.616 176.000 -0.034 0.000 0.980 212 Q CA 1.851 57.707 55.803 0.088 0.000 0.840 212 Q CB -0.678 28.124 28.738 0.107 0.000 0.898 212 Q HN 0.547 nan 8.270 nan 0.000 0.424 213 D N 0.185 120.555 120.400 -0.050 0.000 2.092 213 D HA -0.164 4.476 4.640 -0.000 0.000 0.193 213 D C 1.917 178.139 176.300 -0.130 0.000 0.994 213 D CA 0.650 54.594 54.000 -0.092 0.000 0.828 213 D CB -0.140 40.625 40.800 -0.058 0.000 0.963 213 D HN 0.039 nan 8.370 nan 0.000 0.450 214 L N 0.399 121.546 121.223 -0.126 0.000 1.976 214 L HA -0.212 4.128 4.340 -0.000 0.000 0.223 214 L C 2.420 179.236 176.870 -0.091 0.000 1.081 214 L CA 1.757 56.492 54.840 -0.175 0.000 0.784 214 L CB -0.917 40.953 42.059 -0.315 0.000 0.896 214 L HN 0.268 nan 8.230 nan 0.000 0.438 215 L N -1.207 120.005 121.223 -0.019 0.000 2.141 215 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 215 L C 2.555 179.284 176.870 -0.235 0.000 1.094 215 L CA 1.425 56.340 54.840 0.124 0.000 0.763 215 L CB -0.630 41.670 42.059 0.400 0.000 0.908 215 L HN 0.356 nan 8.230 nan 0.000 0.437 216 K N 0.419 120.483 120.400 -0.560 0.000 2.026 216 K HA -0.178 4.141 4.320 -0.000 0.000 0.208 216 K C 2.250 178.626 176.600 -0.373 0.000 1.048 216 K CA 1.137 56.948 56.287 -0.794 0.000 0.929 216 K CB 0.140 32.226 32.500 -0.689 0.000 0.713 216 K HN 0.060 nan 8.250 nan 0.000 0.439 217 K N 0.499 120.767 120.400 -0.221 0.000 2.009 217 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 217 K C 2.221 178.773 176.600 -0.080 0.000 1.049 217 K CA 1.491 57.708 56.287 -0.117 0.000 0.929 217 K CB -0.597 31.863 32.500 -0.066 0.000 0.714 217 K HN 0.294 nan 8.250 nan 0.000 0.440 218 A N 1.899 124.700 122.820 -0.032 0.000 1.917 218 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 218 A C 2.331 179.941 177.584 0.042 0.000 1.182 218 A CA 2.754 54.842 52.037 0.085 0.000 0.633 218 A CB -0.825 18.320 19.000 0.241 0.000 0.819 218 A HN 0.497 nan 8.150 nan 0.000 0.448 219 S N -0.158 115.359 115.700 -0.306 0.000 2.474 219 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 219 S C 1.275 175.769 174.600 -0.176 0.000 0.997 219 S CA 1.322 59.205 58.200 -0.528 0.000 0.949 219 S CB -0.412 62.183 63.200 -1.008 0.000 0.766 219 S HN 0.719 nan 8.310 nan 0.000 0.517 220 E N 0.862 120.995 120.200 -0.110 0.000 2.474 220 E HA 0.143 4.493 4.350 -0.000 0.000 0.194 220 E C 0.304 176.894 176.600 -0.017 0.000 1.041 220 E CA -0.053 56.313 56.400 -0.056 0.000 0.874 220 E CB 0.178 29.836 29.700 -0.069 0.000 0.914 220 E HN 0.712 nan 8.360 nan 0.000 0.498 221 E N 1.430 121.626 120.200 -0.007 0.000 2.391 221 E HA 0.068 4.418 4.350 -0.000 0.000 0.255 221 E C -0.322 176.206 176.600 -0.119 0.000 1.187 221 E CA -0.217 56.131 56.400 -0.087 0.000 0.941 221 E CB 0.598 30.202 29.700 -0.161 0.000 1.010 221 E HN -0.054 nan 8.360 nan 0.000 0.458 225 T N 1.248 115.887 114.554 0.141 0.000 2.685 225 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 225 T C 1.607 176.460 174.700 0.256 0.000 1.034 225 T CA 1.542 63.745 62.100 0.170 0.000 1.149 225 T CB -0.028 68.913 68.868 0.122 0.000 0.860 225 T HN 0.351 nan 8.240 nan 0.000 0.449 226 N N 1.042 119.865 118.700 0.205 0.000 2.268 226 N HA 0.360 5.100 4.740 -0.000 0.000 0.204 226 N C -0.120 175.547 175.510 0.262 0.000 1.124 226 N CA -0.048 53.171 53.050 0.283 0.000 0.838 226 N CB 0.338 38.919 38.487 0.156 0.000 0.994 226 N HN 0.381 nan 8.380 nan 0.000 0.489 227 A N -0.275 122.605 122.820 0.099 0.000 2.312 227 A HA 0.733 5.053 4.320 -0.000 0.000 0.328 227 A C 0.997 178.231 177.584 -0.583 0.000 1.158 227 A CA -0.414 51.579 52.037 -0.073 0.000 0.821 227 A CB 1.114 20.158 19.000 0.073 0.000 1.170 227 A HN 0.143 nan 8.150 nan 0.000 0.490 228 A N 0.418 122.909 122.820 -0.548 0.000 1.975 228 A HA 0.363 4.682 4.320 -0.000 0.000 0.215 228 A C 1.127 178.443 177.584 -0.446 0.000 1.170 228 A CA 1.577 53.148 52.037 -0.778 0.000 0.656 228 A CB -0.969 17.857 19.000 -0.289 0.000 0.821 228 A HN 2.122 nan 8.150 nan 0.000 0.449 229 C N -5.245 113.922 119.300 -0.221 0.000 3.260 229 C HA 0.785 5.245 4.460 -0.000 0.000 0.366 229 C C -1.201 173.839 174.990 0.082 0.000 1.537 229 C CA -1.276 57.676 59.018 -0.110 0.000 1.160 229 C CB 0.503 28.195 27.740 -0.079 0.000 1.760 229 C HN 0.683 nan 8.230 nan 0.000 0.432 230 F N 1.065 120.947 119.950 -0.113 0.000 2.588 230 F HA 0.838 5.365 4.527 -0.000 0.000 0.310 230 F C -0.416 175.263 175.800 -0.202 0.000 1.082 230 F CA 0.092 58.010 58.000 -0.136 0.000 0.929 230 F CB 1.848 40.625 39.000 -0.372 0.000 1.254 230 F HN 1.339 nan 8.300 nan 0.000 0.455 231 A N 3.613 125.626 122.820 -1.345 0.000 2.427 231 A HA 0.703 5.022 4.320 -0.000 0.000 0.298 231 A C -1.812 174.890 177.584 -1.471 0.000 1.036 231 A CA -0.608 50.717 52.037 -1.186 0.000 0.701 231 A CB 1.042 19.545 19.000 -0.829 0.000 1.250 231 A HN 1.085 nan 8.150 nan 0.000 0.412 232 C N 3.290 121.895 119.300 -1.158 0.000 2.547 232 C HA 0.840 5.300 4.460 -0.000 0.000 0.313 232 C C -1.071 173.722 174.990 -0.329 0.000 1.191 232 C CA -0.544 58.047 59.018 -0.713 0.000 1.474 232 C CB -0.175 27.211 27.740 -0.590 0.000 2.081 232 C HN 0.720 nan 8.230 nan 0.000 0.476 233 I N 6.031 126.460 120.570 -0.234 0.000 2.436 233 I HA 0.453 4.623 4.170 -0.000 0.000 0.289 233 I C -0.761 175.352 176.117 -0.007 0.000 1.010 233 I CA -0.430 60.798 61.300 -0.120 0.000 1.098 233 I CB 1.615 39.408 38.000 -0.344 0.000 1.266 233 I HN 0.446 nan 8.210 nan 0.000 0.434 234 L N 7.254 128.525 121.223 0.080 0.000 2.325 234 L HA 0.561 4.901 4.340 -0.000 0.000 0.281 234 L C -0.860 176.065 176.870 0.092 0.000 1.004 234 L CA -0.554 54.346 54.840 0.101 0.000 0.823 234 L CB 1.386 43.532 42.059 0.145 0.000 1.236 234 L HN 0.410 nan 8.230 nan 0.000 0.415 235 L N 3.337 124.603 121.223 0.072 0.000 2.353 235 L HA 0.639 4.979 4.340 -0.000 0.000 0.270 235 L C -0.117 176.797 176.870 0.074 0.000 1.003 235 L CA 0.029 54.903 54.840 0.057 0.000 0.862 235 L CB 1.482 43.557 42.059 0.027 0.000 1.221 235 L HN 0.701 nan 8.230 nan 0.000 0.430 236 S N 0.439 116.187 115.700 0.079 0.000 2.694 236 S HA 0.451 4.920 4.470 -0.000 0.000 0.273 236 S C -1.197 173.406 174.600 0.005 0.000 1.180 236 S CA -0.685 57.608 58.200 0.155 0.000 0.864 236 S CB 1.225 64.609 63.200 0.307 0.000 1.198 236 S HN 0.571 nan 8.310 nan 0.000 0.499 237 H N -0.025 119.077 119.070 0.053 0.000 2.547 237 H HA 0.641 5.197 4.556 -0.000 0.000 0.362 237 H C 0.570 175.966 175.328 0.114 0.000 1.181 237 H CA 0.810 56.734 56.048 -0.207 0.000 1.376 237 H CB 1.053 30.308 29.762 -0.845 0.000 1.488 237 H HN 0.896 nan 8.280 nan 0.000 0.583 238 G N 0.223 109.175 108.800 0.253 0.000 2.608 238 G HA2 0.472 4.432 3.960 -0.000 0.000 0.291 238 G HA3 0.472 4.432 3.960 -0.000 0.000 0.291 238 G C -1.422 173.606 174.900 0.213 0.000 1.425 238 G CA -0.709 44.568 45.100 0.296 0.000 0.787 238 G HN 0.528 nan 8.290 nan 0.000 0.484 239 E N -0.444 119.842 120.200 0.143 0.000 2.413 239 E HA 0.245 4.595 4.350 -0.000 0.000 0.277 239 E C -1.004 175.604 176.600 0.013 0.000 0.958 239 E CA -0.921 55.523 56.400 0.074 0.000 0.779 239 E CB 2.728 32.477 29.700 0.081 0.000 1.278 239 E HN 0.562 nan 8.360 nan 0.000 0.456 240 E N 1.789 121.978 120.200 -0.018 0.000 2.966 240 E HA -0.201 4.149 4.350 -0.000 0.000 0.254 240 E C -0.145 176.419 176.600 -0.060 0.000 0.923 240 E CA 0.726 57.092 56.400 -0.056 0.000 0.960 240 E CB -0.072 29.591 29.700 -0.062 0.000 0.901 240 E HN 0.492 nan 8.360 nan 0.000 0.525 241 N N 0.555 119.208 118.700 -0.078 0.000 2.929 241 N HA -0.215 4.525 4.740 -0.000 0.000 0.234 241 N C -0.518 174.967 175.510 -0.042 0.000 0.908 241 N CA 1.079 54.086 53.050 -0.072 0.000 0.993 241 N CB -0.936 37.500 38.487 -0.085 0.000 1.075 241 N HN 0.261 nan 8.380 nan 0.000 0.603 242 V N 0.538 120.437 119.914 -0.025 0.000 3.001 242 V HA 0.782 4.902 4.120 -0.000 0.000 0.314 242 V C -0.680 175.426 176.094 0.020 0.000 1.099 242 V CA -0.820 61.462 62.300 -0.030 0.000 0.989 242 V CB 2.773 34.543 31.823 -0.087 0.000 1.040 242 V HN 0.167 nan 8.190 nan 0.000 0.434 243 I N 2.552 123.133 120.570 0.019 0.000 2.769 243 I HA 0.523 4.692 4.170 -0.000 0.000 0.298 243 I C -1.625 174.552 176.117 0.100 0.000 1.128 243 I CA -0.735 60.635 61.300 0.115 0.000 1.031 243 I CB 2.297 40.382 38.000 0.142 0.000 1.235 243 I HN 0.650 nan 8.210 nan 0.000 0.423 244 Y N 4.047 124.443 120.300 0.161 0.000 2.316 244 Y HA 0.544 5.094 4.550 -0.000 0.000 0.331 244 Y C 0.844 176.939 175.900 0.325 0.000 1.083 244 Y CA 0.156 58.402 58.100 0.244 0.000 1.206 244 Y CB 1.615 40.241 38.460 0.277 0.000 1.195 244 Y HN 0.550 nan 8.280 nan 0.000 0.497 245 G N 2.262 111.287 108.800 0.375 0.000 2.521 245 G HA2 0.197 4.157 3.960 -0.000 0.000 0.323 245 G HA3 0.197 4.157 3.960 -0.000 0.000 0.323 245 G C 0.488 175.556 174.900 0.280 0.000 1.211 245 G CA -0.710 44.531 45.100 0.234 0.000 0.979 245 G HN 0.693 nan 8.290 nan 0.000 0.490 246 K N -0.709 119.722 120.400 0.051 0.000 2.074 246 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 246 K C 0.729 177.426 176.600 0.163 0.000 1.048 246 K CA 1.844 58.116 56.287 -0.025 0.000 0.926 246 K CB -0.150 32.297 32.500 -0.087 0.000 0.713 246 K HN 0.693 nan 8.250 nan 0.000 0.444 255 V N 0.956 120.724 119.914 -0.243 0.000 2.735 255 V HA 0.828 4.948 4.120 -0.000 0.000 0.310 255 V C -0.487 175.511 176.094 -0.160 0.000 1.061 255 V CA 0.208 62.290 62.300 -0.364 0.000 0.913 255 V CB 2.122 33.607 31.823 -0.563 0.000 1.005 255 V HN 1.368 nan 8.190 nan 0.000 0.428 256 T N 3.975 118.465 114.554 -0.107 0.000 2.912 256 T HA 0.596 4.945 4.350 -0.000 0.000 0.299 256 T C -3.142 171.536 174.700 -0.037 0.000 1.052 256 T CA -1.975 60.097 62.100 -0.047 0.000 0.996 256 T CB 2.047 70.917 68.868 0.003 0.000 1.070 256 T HN 0.487 nan 8.240 nan 0.000 0.465 257 P HA 0.277 nan 4.420 nan 0.000 0.271 257 P C 0.872 178.158 177.300 -0.023 0.000 1.226 257 P CA -0.389 62.686 63.100 -0.042 0.000 0.765 257 P CB 0.803 32.469 31.700 -0.056 0.000 0.835 258 I N 2.664 123.226 120.570 -0.014 0.000 2.335 258 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 258 I C 2.512 178.597 176.117 -0.053 0.000 1.129 258 I CA 1.574 62.876 61.300 0.003 0.000 1.402 258 I CB -0.451 37.571 38.000 0.037 0.000 1.069 258 I HN 0.459 nan 8.210 nan 0.000 0.424 259 K N 1.074 121.416 120.400 -0.097 0.000 2.063 259 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 259 K C 1.615 178.144 176.600 -0.118 0.000 1.048 259 K CA 1.956 58.159 56.287 -0.140 0.000 0.928 259 K CB -0.022 32.391 32.500 -0.145 0.000 0.713 259 K HN 0.209 nan 8.250 nan 0.000 0.442 260 D N 0.868 121.213 120.400 -0.093 0.000 2.144 260 D HA -0.141 4.498 4.640 -0.000 0.000 0.199 260 D C 1.960 178.199 176.300 -0.101 0.000 0.984 260 D CA 0.842 54.772 54.000 -0.117 0.000 0.834 260 D CB -0.072 40.687 40.800 -0.069 0.000 0.955 260 D HN 0.245 nan 8.370 nan 0.000 0.465 261 L N 0.632 121.875 121.223 0.033 0.000 2.046 261 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 261 L C 2.542 179.585 176.870 0.288 0.000 1.077 261 L CA 1.689 56.649 54.840 0.201 0.000 0.747 261 L CB -0.628 41.547 42.059 0.193 0.000 0.896 261 L HN 0.190 nan 8.230 nan 0.000 0.432 262 T N -3.690 110.905 114.554 0.068 0.000 3.014 262 T HA 0.077 4.426 4.350 -0.000 0.000 0.263 262 T C 1.899 176.747 174.700 0.246 0.000 1.078 262 T CA 0.561 62.686 62.100 0.043 0.000 1.135 262 T CB -0.102 68.560 68.868 -0.344 0.000 0.895 262 T HN 0.251 nan 8.240 nan 0.000 0.480 263 A N 1.731 124.547 122.820 -0.006 0.000 1.986 263 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 263 A C 1.942 179.537 177.584 0.018 0.000 1.171 263 A CA 1.798 53.800 52.037 -0.058 0.000 0.640 263 A CB -1.275 17.613 19.000 -0.188 0.000 0.811 263 A HN 0.774 nan 8.150 nan 0.000 0.451 264 H N -2.243 116.876 119.070 0.082 0.000 2.492 264 H HA -0.134 4.421 4.556 -0.000 0.000 0.296 264 H C 0.720 175.840 175.328 -0.345 0.000 1.095 264 H CA 1.644 57.586 56.048 -0.177 0.000 1.281 264 H CB -0.225 29.319 29.762 -0.362 0.000 1.374 264 H HN 0.636 nan 8.280 nan 0.000 0.545 265 F N 0.186 120.309 119.950 0.290 0.000 2.641 265 F HA 0.190 4.717 4.527 -0.000 0.000 0.302 265 F C 0.792 176.788 175.800 0.328 0.000 1.098 265 F CA -0.437 57.696 58.000 0.221 0.000 1.318 265 F CB 0.234 39.336 39.000 0.170 0.000 1.035 265 F HN -0.132 nan 8.300 nan 0.000 0.551 266 R N 0.288 121.065 120.500 0.461 0.000 2.698 266 R HA 0.076 4.416 4.340 -0.000 0.000 0.266 266 R C 1.702 178.148 176.300 0.244 0.000 1.026 266 R CA 0.482 56.823 56.100 0.401 0.000 1.102 266 R CB 0.121 30.537 30.300 0.193 0.000 0.978 266 R HN 0.339 nan 8.270 nan 0.000 0.436 267 G N 1.745 110.685 108.800 0.233 0.000 2.499 267 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.221 267 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.221 267 G C 0.792 175.752 174.900 0.100 0.000 1.109 267 G CA 1.131 46.318 45.100 0.144 0.000 0.749 267 G HN 0.816 nan 8.290 nan 0.000 0.568 268 D N -0.811 119.646 120.400 0.094 0.000 2.340 268 D HA 0.052 4.692 4.640 -0.000 0.000 0.217 268 D C 1.700 178.028 176.300 0.046 0.000 1.081 268 D CA -0.136 53.901 54.000 0.063 0.000 0.842 268 D CB -0.092 40.740 40.800 0.054 0.000 0.934 268 D HN 0.368 nan 8.370 nan 0.000 0.511 269 R N -0.850 119.678 120.500 0.048 0.000 2.549 269 R HA 0.262 4.602 4.340 -0.000 0.000 0.361 269 R C -0.196 176.092 176.300 -0.019 0.000 0.969 269 R CA -0.109 56.001 56.100 0.016 0.000 1.158 269 R CB 0.683 30.992 30.300 0.015 0.000 1.456 269 R HN 0.131 nan 8.270 nan 0.000 0.540 270 C N 2.233 121.535 119.300 0.003 0.000 2.945 270 C HA 0.125 4.585 4.460 -0.000 0.000 0.216 270 C C 1.560 176.565 174.990 0.026 0.000 1.319 270 C CA -0.762 58.246 59.018 -0.017 0.000 1.036 270 C CB -0.372 27.318 27.740 -0.084 0.000 1.871 270 C HN 0.574 nan 8.230 nan 0.000 0.660 271 K N -0.153 120.271 120.400 0.039 0.000 2.144 271 K HA -0.229 4.090 4.320 -0.000 0.000 0.209 271 K C 1.509 178.146 176.600 0.061 0.000 1.047 271 K CA 2.449 58.767 56.287 0.052 0.000 0.927 271 K CB -0.598 31.932 32.500 0.049 0.000 0.716 271 K HN 0.507 nan 8.250 nan 0.000 0.454 272 T N 0.200 114.799 114.554 0.075 0.000 3.077 272 T HA 0.018 4.368 4.350 -0.000 0.000 0.269 272 T C 1.164 175.919 174.700 0.092 0.000 1.146 272 T CA 0.640 62.805 62.100 0.108 0.000 1.091 272 T CB -0.102 68.862 68.868 0.159 0.000 0.892 272 T HN 0.311 nan 8.240 nan 0.000 0.533 273 L N 0.198 121.438 121.223 0.027 0.000 2.906 273 L HA 0.453 4.793 4.340 -0.000 0.000 0.255 273 L C 0.315 177.174 176.870 -0.019 0.000 1.166 273 L CA -0.327 54.488 54.840 -0.042 0.000 0.977 273 L CB 0.368 42.339 42.059 -0.147 0.000 1.313 273 L HN 0.166 nan 8.230 nan 0.000 0.549 274 L N 1.370 122.612 121.223 0.032 0.000 2.525 274 L HA -0.077 4.263 4.340 -0.000 0.000 0.278 274 L C 0.792 177.706 176.870 0.073 0.000 1.218 274 L CA 0.776 55.651 54.840 0.058 0.000 0.878 274 L CB 0.265 42.369 42.059 0.074 0.000 1.127 274 L HN 0.388 nan 8.230 nan 0.000 0.492 275 E N 0.626 120.885 120.200 0.098 0.000 3.496 275 E HA -0.233 4.117 4.350 -0.000 0.000 0.300 275 E C -0.542 176.167 176.600 0.182 0.000 0.877 275 E CA 0.817 57.312 56.400 0.160 0.000 1.050 275 E CB -0.796 28.988 29.700 0.140 0.000 1.532 275 E HN 0.558 nan 8.360 nan 0.000 0.447 276 K N 0.853 121.266 120.400 0.022 0.000 2.259 276 K HA 0.367 4.686 4.320 -0.000 0.000 0.252 276 K C -2.590 173.816 176.600 -0.323 0.000 0.936 276 K CA -2.130 54.067 56.287 -0.151 0.000 0.810 276 K CB 1.891 34.287 32.500 -0.174 0.000 1.143 276 K HN -0.164 nan 8.250 nan 0.000 0.427 277 P HA 0.048 nan 4.420 nan 0.000 0.271 277 P C -1.344 175.742 177.300 -0.356 0.000 1.220 277 P CA -0.185 62.567 63.100 -0.580 0.000 0.768 277 P CB 0.516 31.728 31.700 -0.813 0.000 0.848 278 K N 3.743 123.909 120.400 -0.390 0.000 2.389 278 K HA 0.421 4.741 4.320 -0.000 0.000 0.261 278 K C -0.528 175.852 176.600 -0.367 0.000 1.014 278 K CA -0.786 55.269 56.287 -0.386 0.000 0.920 278 K CB 0.895 33.019 32.500 -0.626 0.000 1.149 278 K HN 0.271 nan 8.250 nan 0.000 0.444 279 L N 3.610 124.575 121.223 -0.429 0.000 2.307 279 L HA 0.524 4.863 4.340 -0.000 0.000 0.282 279 L C -0.502 175.910 176.870 -0.762 0.000 1.051 279 L CA -0.507 54.059 54.840 -0.456 0.000 0.804 279 L CB -0.259 41.683 42.059 -0.196 0.000 1.197 279 L HN 0.470 nan 8.230 nan 0.000 0.431 280 F N 3.073 122.680 119.950 -0.572 0.000 2.499 280 F HA 0.500 5.027 4.527 -0.000 0.000 0.333 280 F C -0.406 175.136 175.800 -0.430 0.000 1.138 280 F CA -0.436 57.342 58.000 -0.371 0.000 0.945 280 F CB 1.378 40.213 39.000 -0.275 0.000 1.181 280 F HN 0.139 nan 8.300 nan 0.000 0.435 281 F N 4.589 124.525 119.950 -0.023 0.000 2.388 281 F HA 0.569 5.095 4.527 -0.000 0.000 0.358 281 F C -0.401 175.429 175.800 0.050 0.000 1.122 281 F CA -0.906 57.127 58.000 0.055 0.000 1.056 281 F CB 1.011 40.049 39.000 0.063 0.000 1.155 281 F HN 0.127 nan 8.300 nan 0.000 0.461 282 I N 3.126 123.758 120.570 0.104 0.000 2.354 282 I HA 0.254 4.423 4.170 -0.000 0.000 0.286 282 I C -0.368 175.800 176.117 0.084 0.000 1.007 282 I CA -0.659 60.684 61.300 0.071 0.000 1.167 282 I CB 1.459 39.437 38.000 -0.036 0.000 1.320 282 I HN 0.397 nan 8.210 nan 0.000 0.458 283 Q N 6.421 126.305 119.800 0.139 0.000 2.465 283 Q HA 0.831 5.171 4.340 -0.000 0.000 0.237 283 Q C -1.183 174.836 176.000 0.032 0.000 1.051 283 Q CA -0.329 55.541 55.803 0.112 0.000 0.874 283 Q CB 0.951 29.802 28.738 0.189 0.000 1.207 283 Q HN 0.764 nan 8.270 nan 0.000 0.508 284 A N 2.237 125.049 122.820 -0.012 0.000 2.590 284 A HA 0.786 5.106 4.320 -0.000 0.000 0.294 284 A C -1.166 176.372 177.584 -0.076 0.000 1.046 284 A CA -0.393 51.620 52.037 -0.039 0.000 0.684 284 A CB 0.333 19.367 19.000 0.057 0.000 1.279 284 A HN 0.854 nan 8.150 nan 0.000 0.415 285 A N 0.412 123.148 122.820 -0.140 0.000 2.406 285 A HA 0.605 4.925 4.320 -0.000 0.000 0.243 285 A C 0.652 178.222 177.584 -0.023 0.000 1.082 285 A CA 0.183 52.136 52.037 -0.141 0.000 0.786 285 A CB 0.065 18.973 19.000 -0.154 0.000 1.029 285 A HN 0.807 nan 8.150 nan 0.000 0.495 286 R N 0.487 120.979 120.500 -0.014 0.000 2.616 286 R HA 0.418 4.758 4.340 -0.000 0.000 0.427 286 R C 0.423 176.720 176.300 -0.006 0.000 1.030 286 R CA 0.423 56.511 56.100 -0.021 0.000 1.133 286 R CB 0.736 30.985 30.300 -0.085 0.000 1.444 286 R HN 1.209 nan 8.270 nan 0.000 0.578 287 G N -0.265 108.547 108.800 0.019 0.000 2.352 287 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.283 287 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.283 287 G C 0.056 174.973 174.900 0.029 0.000 1.308 287 G CA -0.086 45.015 45.100 0.001 0.000 0.892 287 G HN -0.022 nan 8.290 nan 0.000 0.504 288 T N -1.903 112.629 114.554 -0.037 0.000 3.043 288 T HA 0.397 4.747 4.350 -0.000 0.000 0.272 288 T C 0.452 175.088 174.700 -0.107 0.000 0.990 288 T CA 0.350 62.410 62.100 -0.065 0.000 0.897 288 T CB 0.440 69.240 68.868 -0.112 0.000 1.111 288 T HN 0.517 nan 8.240 nan 0.000 0.529 289 E N 1.471 121.553 120.200 -0.196 0.000 2.442 289 E HA 0.303 4.652 4.350 -0.000 0.000 0.262 289 E C -0.580 175.948 176.600 -0.120 0.000 1.004 289 E CA 0.127 56.320 56.400 -0.345 0.000 0.928 289 E CB 0.626 29.783 29.700 -0.906 0.000 0.937 289 E HN 0.428 nan 8.360 nan 0.000 0.446 290 L N 2.036 123.297 121.223 0.064 0.000 2.330 290 L HA 0.323 4.663 4.340 -0.000 0.000 0.271 290 L C 0.033 177.188 176.870 0.475 0.000 1.013 290 L CA -0.781 54.275 54.840 0.361 0.000 0.816 290 L CB 1.516 43.787 42.059 0.354 0.000 1.287 290 L HN 0.461 nan 8.230 nan 0.000 0.435 291 D N 1.114 121.836 120.400 0.536 0.000 2.443 291 D HA 0.117 4.756 4.640 -0.000 0.000 0.221 291 D C -0.085 176.371 176.300 0.261 0.000 1.097 291 D CA -0.252 53.985 54.000 0.395 0.000 0.865 291 D CB 1.449 42.392 40.800 0.238 0.000 1.034 291 D HN 0.507 nan 8.370 nan 0.000 0.511 292 D N 2.222 122.747 120.400 0.208 0.000 2.310 292 D HA 0.099 4.738 4.640 -0.000 0.000 0.212 292 D C 1.344 177.704 176.300 0.101 0.000 0.965 292 D CA 0.977 55.063 54.000 0.143 0.000 0.879 292 D CB 0.061 40.931 40.800 0.117 0.000 0.921 292 D HN 0.716 nan 8.370 nan 0.000 0.510 293 G N 0.485 109.345 108.800 0.100 0.000 2.697 293 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.240 293 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.240 293 G C -0.363 174.568 174.900 0.051 0.000 1.346 293 G CA -0.149 44.991 45.100 0.066 0.000 0.887 293 G HN 0.470 nan 8.290 nan 0.000 0.569 294 I N -0.989 119.602 120.570 0.035 0.000 2.741 294 I HA 0.400 4.570 4.170 -0.000 0.000 0.288 294 I C -0.067 176.061 176.117 0.019 0.000 1.482 294 I CA -0.587 60.730 61.300 0.028 0.000 1.050 294 I CB 1.576 39.594 38.000 0.030 0.000 1.388 294 I HN 1.122 nan 8.210 nan 0.000 0.428 319 Y N 1.201 121.511 120.300 0.018 0.000 2.477 319 Y HA 0.520 5.070 4.550 -0.000 0.000 0.347 319 Y C -0.294 175.622 175.900 0.027 0.000 0.981 319 Y CA -0.842 57.270 58.100 0.021 0.000 1.033 319 Y CB 2.502 40.975 38.460 0.020 0.000 1.245 319 Y HN 0.250 nan 8.280 nan 0.000 0.455 320 K N 3.888 124.379 120.400 0.152 0.000 2.469 320 K HA 0.778 5.098 4.320 -0.000 0.000 0.254 320 K C -1.569 175.095 176.600 0.107 0.000 0.939 320 K CA -0.735 55.617 56.287 0.109 0.000 0.812 320 K CB 2.127 34.667 32.500 0.066 0.000 1.301 320 K HN 0.746 nan 8.250 nan 0.000 0.433 321 I N -0.126 120.505 120.570 0.102 0.000 2.689 321 I HA 0.600 4.770 4.170 -0.000 0.000 0.299 321 I C -2.495 173.681 176.117 0.098 0.000 1.059 321 I CA -2.766 58.596 61.300 0.103 0.000 1.055 321 I CB 1.761 39.831 38.000 0.115 0.000 1.243 321 I HN 0.434 nan 8.210 nan 0.000 0.425 322 P HA 0.015 nan 4.420 nan 0.000 0.263 322 P C 1.139 178.513 177.300 0.124 0.000 1.195 322 P CA -0.386 62.773 63.100 0.098 0.000 0.762 322 P CB 0.896 32.655 31.700 0.098 0.000 0.799 323 V N 1.087 121.066 119.914 0.109 0.000 2.688 323 V HA -0.202 3.918 4.120 -0.000 0.000 0.256 323 V C 1.420 177.632 176.094 0.197 0.000 1.084 323 V CA 1.769 64.149 62.300 0.134 0.000 1.103 323 V CB -0.928 30.951 31.823 0.093 0.000 0.688 323 V HN 0.390 nan 8.190 nan 0.000 0.480 324 E N 0.459 120.752 120.200 0.155 0.000 2.463 324 E HA 0.492 4.841 4.350 -0.000 0.000 0.193 324 E C 0.892 177.663 176.600 0.286 0.000 1.041 324 E CA 0.486 56.974 56.400 0.146 0.000 0.879 324 E CB 0.128 29.841 29.700 0.023 0.000 0.997 324 E HN 0.886 nan 8.360 nan 0.000 0.478 325 A N 0.556 123.557 122.820 0.302 0.000 2.287 325 A HA 0.313 4.633 4.320 -0.000 0.000 0.273 325 A C -0.057 177.740 177.584 0.355 0.000 1.091 325 A CA 0.020 52.235 52.037 0.297 0.000 0.817 325 A CB 0.327 19.448 19.000 0.202 0.000 1.069 325 A HN 0.332 nan 8.150 nan 0.000 0.492 326 D N -1.555 119.014 120.400 0.283 0.000 2.835 326 D HA -0.146 4.494 4.640 -0.000 0.000 0.230 326 D C -0.937 175.373 176.300 0.015 0.000 1.130 326 D CA 1.269 55.375 54.000 0.177 0.000 0.738 326 D CB -1.548 39.321 40.800 0.115 0.000 1.090 326 D HN 0.353 nan 8.370 nan 0.000 0.433 327 F N 0.194 120.177 119.950 0.055 0.000 2.492 327 F HA 0.603 5.130 4.527 -0.000 0.000 0.327 327 F C 0.419 176.157 175.800 -0.105 0.000 1.079 327 F CA -0.873 57.096 58.000 -0.052 0.000 0.967 327 F CB 1.875 40.877 39.000 0.003 0.000 1.169 327 F HN -0.115 nan 8.300 nan 0.000 0.472 328 L N 4.336 125.483 121.223 -0.127 0.000 2.476 328 L HA 0.526 4.866 4.340 -0.000 0.000 0.269 328 L C -2.045 174.599 176.870 -0.377 0.000 0.965 328 L CA -0.436 54.328 54.840 -0.128 0.000 0.845 328 L CB 1.397 43.384 42.059 -0.119 0.000 1.259 328 L HN 0.461 nan 8.230 nan 0.000 0.403 329 F N 3.873 123.810 119.950 -0.021 0.000 2.449 329 F HA 0.639 5.165 4.527 -0.000 0.000 0.342 329 F C 0.675 176.341 175.800 -0.225 0.000 1.127 329 F CA -0.569 57.325 58.000 -0.178 0.000 0.975 329 F CB 2.018 40.892 39.000 -0.209 0.000 1.146 329 F HN 0.601 nan 8.300 nan 0.000 0.444 330 A N 4.412 127.099 122.820 -0.221 0.000 2.412 330 A HA 0.559 4.878 4.320 -0.000 0.000 0.334 330 A C -1.311 176.219 177.584 -0.090 0.000 1.419 330 A CA -0.406 51.598 52.037 -0.054 0.000 0.930 330 A CB -0.518 18.474 19.000 -0.012 0.000 1.149 330 A HN 0.656 nan 8.150 nan 0.000 0.515 331 Y N 1.301 121.552 120.300 -0.081 0.000 2.299 331 Y HA 0.208 4.758 4.550 -0.000 0.000 0.326 331 Y C 1.928 177.415 175.900 -0.688 0.000 1.164 331 Y CA 0.664 58.614 58.100 -0.251 0.000 1.234 331 Y CB 1.515 39.894 38.460 -0.135 0.000 1.219 331 Y HN 0.788 nan 8.280 nan 0.000 0.497 332 S N -0.373 114.887 115.700 -0.733 0.000 2.406 332 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 332 S C 0.784 175.173 174.600 -0.351 0.000 1.020 332 S CA 1.065 58.626 58.200 -1.065 0.000 0.965 332 S CB -0.081 62.795 63.200 -0.540 0.000 0.798 332 S HN 0.670 nan 8.310 nan 0.000 0.488 333 T N 0.071 114.524 114.554 -0.168 0.000 2.838 333 T HA 0.581 4.931 4.350 -0.000 0.000 0.292 333 T C -0.938 173.712 174.700 -0.084 0.000 1.113 333 T CA -0.642 61.413 62.100 -0.076 0.000 1.008 333 T CB 1.687 70.538 68.868 -0.028 0.000 1.259 333 T HN 0.027 nan 8.240 nan 0.000 0.520 334 V N 3.490 123.355 119.914 -0.082 0.000 2.834 334 V HA 0.353 4.472 4.120 -0.000 0.000 0.301 334 V C -2.052 174.028 176.094 -0.022 0.000 1.066 334 V CA -1.697 60.545 62.300 -0.097 0.000 1.052 334 V CB 1.091 32.810 31.823 -0.173 0.000 1.021 334 V HN 0.793 nan 8.190 nan 0.000 0.480 335 P HA 0.130 nan 4.420 nan 0.000 0.262 335 P C 0.855 178.213 177.300 0.096 0.000 1.182 335 P CA 1.687 64.749 63.100 -0.063 0.000 0.761 335 P CB 0.314 31.955 31.700 -0.097 0.000 0.795 336 G N 0.985 109.805 108.800 0.033 0.000 2.234 336 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 336 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 336 G C -0.112 174.765 174.900 -0.038 0.000 0.987 336 G CA -0.206 44.891 45.100 -0.004 0.000 0.625 336 G HN 0.433 nan 8.290 nan 0.000 0.532 337 Y N -0.686 119.611 120.300 -0.006 0.000 2.519 337 Y HA 0.679 5.229 4.550 -0.000 0.000 0.324 337 Y C 0.788 176.721 175.900 0.055 0.000 1.214 337 Y CA -1.134 56.993 58.100 0.045 0.000 1.260 337 Y CB 0.558 39.057 38.460 0.066 0.000 1.311 337 Y HN 0.204 nan 8.280 nan 0.000 0.505 338 Y N -0.174 120.174 120.300 0.080 0.000 2.289 338 Y HA 0.377 4.927 4.550 -0.000 0.000 0.332 338 Y C 0.086 175.900 175.900 -0.144 0.000 1.324 338 Y CA -0.013 58.008 58.100 -0.132 0.000 1.478 338 Y CB 0.919 39.194 38.460 -0.308 0.000 1.378 338 Y HN 0.468 nan 8.280 nan 0.000 0.558 339 S N 2.511 117.641 115.700 -0.950 0.000 2.594 339 S HA 0.358 4.828 4.470 -0.000 0.000 0.296 339 S C -1.759 172.222 174.600 -1.032 0.000 1.124 339 S CA -0.625 57.172 58.200 -0.672 0.000 1.011 339 S CB 0.261 63.186 63.200 -0.459 0.000 1.016 339 S HN 0.588 nan 8.310 nan 0.000 0.485 340 W N 4.027 124.870 121.300 -0.762 0.000 2.375 340 W HA 0.712 5.372 4.660 -0.000 0.000 0.336 340 W C 0.728 176.674 176.519 -0.956 0.000 1.160 340 W CA -0.518 56.196 57.345 -1.051 0.000 1.266 340 W CB 0.802 29.021 29.460 -2.068 0.000 1.195 340 W HN 0.713 nan 8.180 nan 0.000 0.599 341 R N 0.097 120.360 120.500 -0.395 0.000 2.663 341 R HA 0.672 5.012 4.340 -0.000 0.000 0.267 341 R C -1.398 174.940 176.300 0.063 0.000 1.038 341 R CA -0.982 55.025 56.100 -0.155 0.000 0.886 341 R CB 1.416 31.644 30.300 -0.119 0.000 1.249 341 R HN 0.366 nan 8.270 nan 0.000 0.463 342 S N 1.035 116.845 115.700 0.183 0.000 2.498 342 S HA 0.392 4.862 4.470 -0.000 0.000 0.317 342 S C -1.719 172.969 174.600 0.147 0.000 1.090 342 S CA -1.431 56.900 58.200 0.218 0.000 1.089 342 S CB 1.848 65.234 63.200 0.310 0.000 0.997 342 S HN 0.654 nan 8.310 nan 0.000 0.470 343 P HA -0.091 nan 4.420 nan 0.000 0.221 343 P C 1.222 178.574 177.300 0.086 0.000 1.141 343 P CA 1.570 64.719 63.100 0.082 0.000 0.794 343 P CB -0.245 31.499 31.700 0.074 0.000 0.764 344 G N 0.472 109.337 108.800 0.108 0.000 2.615 344 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.213 344 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.213 344 G C 1.740 176.705 174.900 0.109 0.000 1.215 344 G CA -0.003 45.157 45.100 0.099 0.000 0.843 344 G HN 0.159 nan 8.290 nan 0.000 0.571 345 R N 0.129 120.717 120.500 0.145 0.000 2.153 345 R HA 0.315 4.654 4.340 -0.000 0.000 0.218 345 R C 1.298 177.698 176.300 0.167 0.000 1.072 345 R CA 0.566 56.764 56.100 0.162 0.000 0.990 345 R CB -0.177 30.253 30.300 0.217 0.000 0.889 345 R HN 0.564 nan 8.270 nan 0.000 0.452 346 G N 0.043 108.944 108.800 0.168 0.000 2.566 346 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.599 346 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.599 346 G C -0.675 174.328 174.900 0.172 0.000 1.292 346 G CA -0.654 44.526 45.100 0.135 0.000 0.922 346 G HN 0.146 nan 8.290 nan 0.000 0.514 347 S N 0.272 116.036 115.700 0.107 0.000 2.558 347 S HA 0.145 4.615 4.470 -0.000 0.000 0.291 347 S C 1.263 175.975 174.600 0.186 0.000 1.306 347 S CA 0.552 58.807 58.200 0.090 0.000 1.056 347 S CB 0.380 63.624 63.200 0.074 0.000 0.836 347 S HN 0.522 nan 8.310 nan 0.000 0.504 348 W N 2.445 123.676 121.300 -0.115 0.000 2.354 348 W HA -0.097 4.563 4.660 -0.000 0.000 0.315 348 W C 2.009 178.285 176.519 -0.405 0.000 1.206 348 W CA 0.053 57.045 57.345 -0.588 0.000 1.290 348 W CB -1.378 27.624 29.460 -0.763 0.000 1.152 348 W HN 0.849 nan 8.180 nan 0.000 0.489 349 F N 0.974 120.918 119.950 -0.010 0.000 2.095 349 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 349 F C 2.133 177.961 175.800 0.047 0.000 1.104 349 F CA 2.026 60.039 58.000 0.021 0.000 1.232 349 F CB -0.879 38.156 39.000 0.057 0.000 0.987 349 F HN -0.296 nan 8.300 nan 0.000 0.475 350 V N 0.407 120.299 119.914 -0.036 0.000 2.358 350 V HA -0.298 3.821 4.120 -0.000 0.000 0.246 350 V C 2.365 178.415 176.094 -0.075 0.000 1.047 350 V CA 2.106 64.327 62.300 -0.131 0.000 1.035 350 V CB -0.934 30.891 31.823 0.004 0.000 0.658 350 V HN 0.390 nan 8.190 nan 0.000 0.452 351 Q N -0.086 119.734 119.800 0.033 0.000 2.061 351 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 351 Q C 2.468 178.528 176.000 0.100 0.000 0.984 351 Q CA 1.972 57.846 55.803 0.119 0.000 0.846 351 Q CB -0.409 28.503 28.738 0.289 0.000 0.902 351 Q HN 0.682 nan 8.270 nan 0.000 0.421 352 A N 0.843 123.704 122.820 0.068 0.000 1.858 352 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 352 A C 2.054 179.618 177.584 -0.033 0.000 1.190 352 A CA 1.302 53.387 52.037 0.079 0.000 0.617 352 A CB -0.852 18.199 19.000 0.084 0.000 0.827 352 A HN 0.360 nan 8.150 nan 0.000 0.443 353 L N 0.035 121.134 121.223 -0.206 0.000 2.013 353 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 353 L C 2.496 179.291 176.870 -0.125 0.000 1.073 353 L CA 2.340 57.038 54.840 -0.237 0.000 0.753 353 L CB -0.932 40.833 42.059 -0.490 0.000 0.890 353 L HN 0.498 nan 8.230 nan 0.000 0.432 354 C N -1.396 117.844 119.300 -0.099 0.000 2.446 354 C HA -0.103 4.356 4.460 -0.000 0.000 0.277 354 C C 2.845 177.817 174.990 -0.031 0.000 1.275 354 C CA 0.952 59.934 59.018 -0.062 0.000 1.727 354 C CB -1.054 26.666 27.740 -0.033 0.000 2.010 354 C HN 0.665 nan 8.230 nan 0.000 0.486 355 S N 1.421 117.125 115.700 0.007 0.000 2.378 355 S HA -0.175 4.295 4.470 -0.000 0.000 0.221 355 S C 1.595 176.216 174.600 0.034 0.000 1.037 355 S CA 1.727 59.947 58.200 0.033 0.000 1.069 355 S CB -0.466 62.778 63.200 0.073 0.000 1.006 355 S HN 0.434 nan 8.310 nan 0.000 0.423 356 I N 1.803 122.403 120.570 0.050 0.000 2.151 356 I HA -0.185 3.984 4.170 -0.000 0.000 0.243 356 I C 2.207 178.366 176.117 0.069 0.000 1.080 356 I CA 1.148 62.499 61.300 0.085 0.000 1.339 356 I CB -0.743 37.301 38.000 0.074 0.000 1.039 356 I HN 0.227 nan 8.210 nan 0.000 0.409 357 L N -0.272 120.950 121.223 -0.001 0.000 2.012 357 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 357 L C 2.559 179.396 176.870 -0.056 0.000 1.073 357 L CA 1.613 56.423 54.840 -0.051 0.000 0.748 357 L CB -0.614 41.337 42.059 -0.181 0.000 0.891 357 L HN 0.321 nan 8.230 nan 0.000 0.431 358 E N -0.425 119.738 120.200 -0.062 0.000 2.085 358 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 358 E C 2.012 178.570 176.600 -0.069 0.000 0.994 358 E CA 1.586 57.946 56.400 -0.067 0.000 0.801 358 E CB 0.025 29.694 29.700 -0.051 0.000 0.743 358 E HN 0.343 nan 8.360 nan 0.000 0.453 359 E N -0.419 119.751 120.200 -0.049 0.000 2.170 359 E HA -0.098 4.251 4.350 -0.000 0.000 0.191 359 E C 0.719 177.107 176.600 -0.353 0.000 0.981 359 E CA 1.215 57.529 56.400 -0.144 0.000 0.830 359 E CB 0.200 29.882 29.700 -0.030 0.000 0.775 359 E HN 0.303 nan 8.360 nan 0.000 0.470 360 H N -2.521 116.557 119.070 0.014 0.000 3.367 360 H HA 0.334 4.890 4.556 -0.001 0.000 0.257 360 H C 1.274 176.637 175.328 0.059 0.000 1.201 360 H CA 0.205 56.275 56.048 0.036 0.000 1.102 360 H CB 0.964 30.752 29.762 0.043 0.000 1.656 360 H HN 0.188 nan 8.280 nan 0.000 0.662 361 G N 1.143 110.012 108.800 0.117 0.000 2.550 361 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.222 361 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.222 361 G C 1.395 176.421 174.900 0.210 0.000 1.113 361 G CA 1.020 46.199 45.100 0.133 0.000 0.748 361 G HN 0.301 nan 8.290 nan 0.000 0.585 362 K N -0.110 120.372 120.400 0.135 0.000 2.374 362 K HA 0.131 4.451 4.320 -0.000 0.000 0.196 362 K C 1.083 177.783 176.600 0.166 0.000 1.023 362 K CA 0.801 57.176 56.287 0.147 0.000 1.103 362 K CB 0.512 33.051 32.500 0.065 0.000 0.848 362 K HN 0.527 nan 8.250 nan 0.000 0.528 363 D N -1.145 119.376 120.400 0.201 0.000 2.480 363 D HA 0.049 4.688 4.640 -0.000 0.000 0.243 363 D C 0.288 176.786 176.300 0.330 0.000 1.120 363 D CA -0.187 53.946 54.000 0.222 0.000 0.835 363 D CB 0.295 41.200 40.800 0.175 0.000 1.204 363 D HN -0.090 nan 8.370 nan 0.000 0.513 364 L N 0.904 122.298 121.223 0.285 0.000 2.344 364 L HA 0.376 4.716 4.340 -0.000 0.000 0.272 364 L C 0.521 177.336 176.870 -0.092 0.000 1.035 364 L CA -1.062 53.883 54.840 0.174 0.000 0.807 364 L CB 1.620 43.716 42.059 0.062 0.000 1.237 364 L HN 0.063 nan 8.230 nan 0.000 0.442 365 E N 1.434 121.376 120.200 -0.431 0.000 2.366 365 E HA -0.009 4.341 4.350 -0.000 0.000 0.266 365 E C 0.926 177.274 176.600 -0.419 0.000 1.051 365 E CA -0.219 55.625 56.400 -0.928 0.000 0.884 365 E CB 1.132 30.322 29.700 -0.850 0.000 1.006 365 E HN 0.456 nan 8.360 nan 0.000 0.417 366 I N 4.132 124.448 120.570 -0.424 0.000 2.181 366 I HA -0.327 3.843 4.170 -0.000 0.000 0.247 366 I C 1.782 177.851 176.117 -0.081 0.000 1.081 366 I CA 1.551 62.722 61.300 -0.215 0.000 1.340 366 I CB -0.330 37.531 38.000 -0.231 0.000 1.036 366 I HN 0.588 nan 8.210 nan 0.000 0.417 367 M N -0.549 118.992 119.600 -0.098 0.000 2.319 367 M HA -0.154 4.326 4.480 -0.000 0.000 0.265 367 M C 2.107 178.393 176.300 -0.024 0.000 1.068 367 M CA 1.281 56.561 55.300 -0.033 0.000 1.118 367 M CB -1.024 31.559 32.600 -0.029 0.000 1.395 367 M HN 0.353 nan 8.290 nan 0.000 0.435 368 Q N -0.071 119.692 119.800 -0.061 0.000 2.046 368 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 368 Q C 2.132 178.119 176.000 -0.021 0.000 0.975 368 Q CA 1.180 56.956 55.803 -0.046 0.000 0.836 368 Q CB -0.051 28.645 28.738 -0.070 0.000 0.896 368 Q HN 0.464 nan 8.270 nan 0.000 0.428 369 I N 0.765 121.331 120.570 -0.007 0.000 2.127 369 I HA -0.324 3.845 4.170 -0.000 0.000 0.241 369 I C 2.222 178.384 176.117 0.075 0.000 1.075 369 I CA 1.286 62.612 61.300 0.042 0.000 1.334 369 I CB -0.328 37.724 38.000 0.086 0.000 1.040 369 I HN 0.216 nan 8.210 nan 0.000 0.405 370 L N -0.085 121.199 121.223 0.101 0.000 2.131 370 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 370 L C 2.590 179.531 176.870 0.118 0.000 1.092 370 L CA 1.354 56.283 54.840 0.149 0.000 0.759 370 L CB -0.893 41.267 42.059 0.167 0.000 0.903 370 L HN 0.303 nan 8.230 nan 0.000 0.435 371 T N -0.705 113.890 114.554 0.069 0.000 2.777 371 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 371 T C 2.015 176.741 174.700 0.042 0.000 1.040 371 T CA 1.043 63.174 62.100 0.051 0.000 1.141 371 T CB -0.113 68.769 68.868 0.024 0.000 0.868 371 T HN 0.303 nan 8.240 nan 0.000 0.444 372 R N 0.488 121.004 120.500 0.028 0.000 2.120 372 R HA -0.019 4.321 4.340 -0.000 0.000 0.234 372 R C 2.446 178.769 176.300 0.039 0.000 1.123 372 R CA 0.847 56.956 56.100 0.014 0.000 0.975 372 R CB -0.663 29.635 30.300 -0.004 0.000 0.866 372 R HN 0.256 nan 8.270 nan 0.000 0.446 373 V N 1.792 121.751 119.914 0.075 0.000 2.358 373 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 373 V C 1.834 178.008 176.094 0.133 0.000 1.047 373 V CA 1.643 64.006 62.300 0.104 0.000 1.035 373 V CB -0.542 31.359 31.823 0.130 0.000 0.658 373 V HN 0.317 nan 8.190 nan 0.000 0.452 374 N N 0.438 119.219 118.700 0.134 0.000 2.036 374 N HA -0.218 4.522 4.740 -0.000 0.000 0.195 374 N C 1.704 177.256 175.510 0.070 0.000 1.037 374 N CA 2.085 55.207 53.050 0.119 0.000 0.855 374 N CB -0.512 38.029 38.487 0.091 0.000 1.033 374 N HN 0.599 nan 8.380 nan 0.000 0.423 375 D N 0.059 120.475 120.400 0.027 0.000 2.117 375 D HA -0.121 4.518 4.640 -0.000 0.000 0.197 375 D C 2.042 178.290 176.300 -0.086 0.000 0.987 375 D CA 0.845 54.828 54.000 -0.028 0.000 0.829 375 D CB 0.068 40.839 40.800 -0.048 0.000 0.961 375 D HN 0.053 nan 8.370 nan 0.000 0.460 376 R N 0.202 120.663 120.500 -0.066 0.000 2.080 376 R HA -0.122 4.218 4.340 -0.000 0.000 0.236 376 R C 2.356 178.727 176.300 0.119 0.000 1.137 376 R CA 1.951 57.997 56.100 -0.089 0.000 0.943 376 R CB -1.074 29.259 30.300 0.054 0.000 0.846 376 R HN 0.266 nan 8.270 nan 0.000 0.431 377 V N -0.442 119.587 119.914 0.191 0.000 2.809 377 V HA 0.133 4.253 4.120 -0.000 0.000 0.256 377 V C 1.805 178.010 176.094 0.184 0.000 1.080 377 V CA 1.711 64.154 62.300 0.238 0.000 1.102 377 V CB -0.568 31.322 31.823 0.112 0.000 0.705 377 V HN 0.366 nan 8.190 nan 0.000 0.475 378 A N -0.706 122.174 122.820 0.100 0.000 2.239 378 A HA -0.054 4.265 4.320 -0.000 0.000 0.209 378 A C 1.378 178.978 177.584 0.027 0.000 1.171 378 A CA 0.770 52.843 52.037 0.060 0.000 0.768 378 A CB -1.485 17.535 19.000 0.033 0.000 0.790 378 A HN 0.878 nan 8.150 nan 0.000 0.478 379 H N -2.334 116.686 119.070 -0.083 0.000 2.375 379 H HA -0.232 4.323 4.556 -0.000 0.000 0.333 379 H C -0.318 174.612 175.328 -0.663 0.000 0.933 379 H CA 0.677 56.545 56.048 -0.300 0.000 1.122 379 H CB -0.933 28.640 29.762 -0.315 0.000 1.433 379 H HN 0.612 nan 8.280 nan 0.000 0.440 380 F N -1.889 117.883 119.950 -0.297 0.000 2.824 380 F HA 0.250 4.777 4.527 -0.000 0.000 0.330 380 F C -0.177 175.196 175.800 -0.713 0.000 1.175 380 F CA -1.682 55.882 58.000 -0.726 0.000 0.974 380 F CB 0.322 38.558 39.000 -1.273 0.000 1.430 380 F HN -0.269 nan 8.300 nan 0.000 0.507 381 F N 1.680 121.747 119.950 0.194 0.000 2.116 381 F HA -0.085 4.441 4.527 -0.001 0.000 0.350 381 F C 1.379 177.333 175.800 0.257 0.000 1.045 381 F CA -0.086 58.097 58.000 0.306 0.000 0.835 381 F CB -1.702 37.550 39.000 0.420 0.000 0.725 381 F HN 0.380 nan 8.300 nan 0.000 0.490 382 E N 0.819 120.662 120.200 -0.595 0.000 1.041 382 E HA -0.275 4.075 4.350 -0.000 0.000 0.169 382 E C -0.181 176.336 176.600 -0.138 0.000 0.726 382 E CA 0.397 56.565 56.400 -0.388 0.000 0.364 382 E CB -0.660 28.818 29.700 -0.371 0.000 1.058 382 E HN 0.339 nan 8.360 nan 0.000 0.234 383 K N 1.484 121.811 120.400 -0.122 0.000 2.095 383 K HA 0.416 4.736 4.320 -0.000 0.000 0.252 383 K C 0.332 176.945 176.600 0.022 0.000 0.977 383 K CA -0.734 55.555 56.287 0.004 0.000 0.900 383 K CB 1.329 33.894 32.500 0.107 0.000 1.060 383 K HN 0.075 nan 8.250 nan 0.000 0.449 384 K N 1.040 121.533 120.400 0.155 0.000 2.346 384 K HA 0.416 4.736 4.320 -0.000 0.000 0.238 384 K C -0.674 176.133 176.600 0.345 0.000 1.039 384 K CA -0.767 55.642 56.287 0.203 0.000 0.861 384 K CB 1.862 34.431 32.500 0.115 0.000 1.278 384 K HN 0.573 nan 8.250 nan 0.000 0.460 385 Q N 0.702 120.703 119.800 0.336 0.000 2.386 385 Q HA 0.494 4.833 4.340 -0.000 0.000 0.274 385 Q C -1.902 174.207 176.000 0.181 0.000 1.011 385 Q CA -0.729 55.264 55.803 0.317 0.000 0.867 385 Q CB 2.034 31.094 28.738 0.537 0.000 1.409 385 Q HN 0.477 nan 8.270 nan 0.000 0.395 386 I N 4.207 124.824 120.570 0.078 0.000 2.478 386 I HA 0.547 4.717 4.170 -0.000 0.000 0.287 386 I C -2.747 173.385 176.117 0.026 0.000 1.042 386 I CA -2.242 59.084 61.300 0.044 0.000 1.067 386 I CB 2.034 40.025 38.000 -0.015 0.000 1.233 386 I HN 0.516 nan 8.210 nan 0.000 0.431 387 P HA 0.255 nan 4.420 nan 0.000 0.277 387 P C -1.390 175.923 177.300 0.021 0.000 1.276 387 P CA -0.453 62.659 63.100 0.019 0.000 0.788 387 P CB 0.529 32.298 31.700 0.115 0.000 1.114 388 C N 1.036 120.354 119.300 0.030 0.000 2.446 388 C HA 0.552 5.011 4.460 -0.000 0.000 0.329 388 C C -1.052 174.032 174.990 0.157 0.000 1.166 388 C CA -0.376 58.684 59.018 0.069 0.000 1.341 388 C CB -0.216 27.531 27.740 0.012 0.000 1.970 388 C HN 0.258 nan 8.230 nan 0.000 0.452 389 V N 7.127 127.123 119.914 0.136 0.000 2.398 389 V HA 0.430 4.549 4.120 -0.000 0.000 0.286 389 V C 0.487 176.679 176.094 0.163 0.000 1.026 389 V CA -0.205 62.188 62.300 0.155 0.000 0.868 389 V CB 1.552 33.447 31.823 0.120 0.000 0.982 389 V HN 0.781 nan 8.190 nan 0.000 0.443 390 V N 2.333 122.383 119.914 0.226 0.000 3.604 390 V HA 0.076 4.196 4.120 -0.000 0.000 0.277 390 V C 1.330 177.572 176.094 0.246 0.000 1.399 390 V CA -0.078 62.364 62.300 0.238 0.000 1.034 390 V CB -0.605 31.398 31.823 0.299 0.000 0.824 390 V HN 1.009 nan 8.190 nan 0.000 0.439 391 H N 2.203 121.389 119.070 0.195 0.000 5.564 391 H HA 0.146 4.702 4.556 -0.000 0.000 0.132 391 H C 0.383 175.754 175.328 0.073 0.000 0.463 391 H CA 1.062 57.179 56.048 0.116 0.000 1.272 391 H CB -0.731 29.074 29.762 0.071 0.000 1.393 391 H HN 0.445 nan 8.280 nan 0.000 1.027 392 S N 1.538 117.342 115.700 0.174 0.000 2.658 392 S HA 0.259 4.729 4.470 -0.000 0.000 0.312 392 S C -0.425 174.275 174.600 0.167 0.000 1.006 392 S CA -0.809 57.485 58.200 0.156 0.000 0.855 392 S CB 0.251 63.515 63.200 0.106 0.000 1.053 392 S HN 0.291 nan 8.310 nan 0.000 0.455 393 M N 4.057 123.777 119.600 0.199 0.000 2.502 393 M HA 0.456 4.936 4.480 -0.000 0.000 0.351 393 M C -0.407 176.017 176.300 0.206 0.000 1.118 393 M CA 0.138 55.561 55.300 0.206 0.000 0.952 393 M CB 0.510 33.272 32.600 0.271 0.000 1.424 393 M HN 0.551 nan 8.290 nan 0.000 0.529 394 L N 0.266 121.604 121.223 0.192 0.000 2.467 394 L HA 0.195 4.534 4.340 -0.000 0.000 0.270 394 L C 1.278 178.254 176.870 0.176 0.000 1.205 394 L CA 0.227 55.219 54.840 0.254 0.000 0.828 394 L CB 0.501 42.721 42.059 0.269 0.000 1.101 394 L HN 0.403 nan 8.230 nan 0.000 0.479 395 T N -2.730 111.910 114.554 0.144 0.000 3.044 395 T HA 0.276 4.626 4.350 -0.000 0.000 0.260 395 T C 0.370 174.956 174.700 -0.190 0.000 1.019 395 T CA -0.312 61.784 62.100 -0.006 0.000 0.921 395 T CB 0.326 69.207 68.868 0.022 0.000 1.053 395 T HN 0.388 nan 8.240 nan 0.000 0.533 396 K N 0.832 120.998 120.400 -0.391 0.000 2.522 396 K HA 0.447 4.767 4.320 -0.000 0.000 0.275 396 K C -0.986 175.490 176.600 -0.207 0.000 1.006 396 K CA -0.602 55.400 56.287 -0.474 0.000 0.890 396 K CB 2.306 34.199 32.500 -1.011 0.000 1.475 396 K HN 0.180 nan 8.250 nan 0.000 0.441 397 E N 0.791 120.945 120.200 -0.077 0.000 2.366 397 E HA 0.192 4.542 4.350 -0.000 0.000 0.266 397 E C -0.773 175.884 176.600 0.095 0.000 1.051 397 E CA -0.456 55.946 56.400 0.003 0.000 0.884 397 E CB 0.679 30.409 29.700 0.049 0.000 1.006 397 E HN 0.132 nan 8.360 nan 0.000 0.417 398 L N 3.975 125.169 121.223 -0.048 0.000 2.343 398 L HA 0.353 4.692 4.340 -0.000 0.000 0.278 398 L C -1.940 174.686 176.870 -0.407 0.000 0.996 398 L CA -0.419 54.373 54.840 -0.080 0.000 0.831 398 L CB 0.614 42.598 42.059 -0.125 0.000 1.232 398 L HN 0.412 nan 8.230 nan 0.000 0.413 399 Y N 4.611 124.800 120.300 -0.185 0.000 2.350 399 Y HA 0.420 4.970 4.550 -0.000 0.000 0.338 399 Y C -0.303 175.477 175.900 -0.200 0.000 0.961 399 Y CA -0.366 57.613 58.100 -0.202 0.000 1.100 399 Y CB 1.540 39.966 38.460 -0.055 0.000 1.179 399 Y HN 0.436 nan 8.280 nan 0.000 0.454 400 F N 2.699 122.735 119.950 0.142 0.000 2.668 400 F HA 0.259 4.786 4.527 -0.001 0.000 0.365 400 F C 0.513 176.328 175.800 0.024 0.000 1.165 400 F CA -0.250 57.770 58.000 0.033 0.000 1.344 400 F CB -0.960 38.030 39.000 -0.016 0.000 1.658 400 F HN 0.406 nan 8.300 nan 0.000 0.620 401 S N 0.000 115.810 115.700 0.183 0.000 2.498 401 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 401 S CA 0.000 58.265 58.200 0.108 0.000 1.107 401 S CB 0.000 63.253 63.200 0.089 0.000 0.593 401 S HN 0.000 nan 8.310 nan 0.000 0.517