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 1gqf_1_A DATA FIRST_RESID 140 DATA SEQUENCE SIKTTRDRVP TYQYNMFXXX XELGKCIIIN NKNFDGMGVR NGTDKDAEAL DATA SEQUENCE FKCFRSLGFD VIVYNDCSCA KMQDLLKKAS EEDXHTNAAC FACILLSHGE DATA SEQUENCE ENVIYGKDXX XXXXGVTPIK DLTAHFRGDR CKTLLEKPKL FFIQAARGTE DATA SEQUENCE LDDGIQADSG PIXXXXXXXX XNDTDANPRY KIPVEADFLF AYSTVPGYYS DATA SEQUENCE WRSPGRGSWF VQALCSILEE HGKDLEIMQI LTRVNDRVAH FHEKKQIPCV DATA SEQUENCE VXSMLTKELY FSH 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 140 S HA 0.000 nan 4.470 nan 0.000 0.327 140 S C 0.000 174.597 174.600 -0.004 0.000 1.055 140 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 140 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 141 I N 2.802 123.370 120.570 -0.003 0.000 2.433 141 I HA 0.511 4.683 4.170 0.002 0.000 0.292 141 I C -0.218 175.897 176.117 -0.003 0.000 1.001 141 I CA -0.478 60.820 61.300 -0.003 0.000 1.119 141 I CB 1.111 39.109 38.000 -0.002 0.000 1.289 141 I HN 0.918 nan 8.210 nan 0.000 0.438 142 K N 2.789 123.188 120.400 -0.003 0.000 5.393 142 K HA -0.141 4.180 4.320 0.002 0.000 0.381 142 K C -0.496 176.103 176.600 -0.003 0.000 1.015 142 K CA 0.398 56.684 56.287 -0.002 0.000 1.190 142 K CB -1.177 31.322 32.500 -0.001 0.000 1.752 142 K HN 0.918 nan 8.250 nan 0.000 0.409 143 T N -0.876 113.676 114.554 -0.004 0.000 2.963 143 T HA 0.449 4.800 4.350 0.002 0.000 0.328 143 T C -0.080 174.617 174.700 -0.005 0.000 1.048 143 T CA -0.447 61.650 62.100 -0.004 0.000 1.033 143 T CB 1.349 70.213 68.868 -0.006 0.000 1.010 143 T HN 0.347 nan 8.240 nan 0.000 0.469 144 T N 0.446 114.999 114.554 -0.003 0.000 3.418 144 T HA 0.535 4.887 4.350 0.002 0.000 0.315 144 T C -0.298 174.401 174.700 -0.002 0.000 1.447 144 T CA -0.862 61.236 62.100 -0.003 0.000 1.641 144 T CB 0.114 68.981 68.868 -0.002 0.000 0.904 144 T HN 0.760 nan 8.240 nan 0.000 0.640 145 R N 2.631 123.131 120.500 -0.000 0.000 3.179 145 R HA 0.314 4.655 4.340 0.002 0.000 0.231 145 R C -2.013 174.290 176.300 0.004 0.000 1.796 145 R CA -0.206 55.895 56.100 0.001 0.000 1.233 145 R CB 0.252 30.553 30.300 0.001 0.000 1.545 145 R HN 0.795 nan 8.270 nan 0.000 0.552 146 D N 1.925 122.329 120.400 0.007 0.000 2.685 146 D HA 0.115 4.756 4.640 0.002 0.000 0.236 146 D C -0.974 175.337 176.300 0.018 0.000 1.233 146 D CA -0.905 53.103 54.000 0.014 0.000 0.760 146 D CB 1.006 41.817 40.800 0.018 0.000 1.410 146 D HN 0.255 nan 8.370 nan 0.000 0.439 147 R N 0.065 120.580 120.500 0.025 0.000 2.484 147 R HA 0.424 4.765 4.340 0.002 0.000 0.293 147 R C -0.037 176.291 176.300 0.047 0.000 1.023 147 R CA -0.296 55.820 56.100 0.027 0.000 1.037 147 R CB 0.701 31.016 30.300 0.025 0.000 0.951 147 R HN 0.395 nan 8.270 nan 0.000 0.418 148 V N 1.816 121.752 119.914 0.037 0.000 2.462 148 V HA 0.750 4.872 4.120 0.002 0.000 0.288 148 V C -2.299 173.820 176.094 0.042 0.000 1.020 148 V CA -1.212 61.122 62.300 0.056 0.000 0.857 148 V CB 1.155 32.996 31.823 0.030 0.000 1.013 148 V HN 0.893 nan 8.190 nan 0.000 0.431 149 P HA 0.429 nan 4.420 nan 0.000 0.336 149 P C -0.699 176.637 177.300 0.060 0.000 1.169 149 P CA -0.120 63.071 63.100 0.151 0.000 1.524 149 P CB 2.084 33.980 31.700 0.328 0.000 2.545 150 T N -0.881 113.624 114.554 -0.082 0.000 3.251 150 T HA 0.297 4.648 4.350 0.002 0.000 0.259 150 T C -0.439 174.037 174.700 -0.373 0.000 0.998 150 T CA 0.067 62.023 62.100 -0.242 0.000 0.905 150 T CB -0.951 67.721 68.868 -0.325 0.000 1.067 150 T HN 0.302 nan 8.240 nan 0.000 0.569 151 Y N 1.074 121.361 120.300 -0.022 0.000 2.681 151 Y HA 0.476 5.027 4.550 0.001 0.000 0.267 151 Y C 0.751 176.626 175.900 -0.041 0.000 1.166 151 Y CA -0.832 57.246 58.100 -0.037 0.000 1.209 151 Y CB 0.469 38.921 38.460 -0.014 0.000 1.161 151 Y HN 0.271 nan 8.280 nan 0.000 0.534 152 Q N -0.678 119.167 119.800 0.074 0.000 2.372 152 Q HA 0.314 4.655 4.340 0.002 0.000 0.273 152 Q C -1.438 174.599 176.000 0.061 0.000 1.078 152 Q CA -1.256 54.604 55.803 0.094 0.000 0.806 152 Q CB 2.045 30.891 28.738 0.180 0.000 1.332 152 Q HN 0.169 nan 8.270 nan 0.000 0.435 153 Y N 1.787 122.148 120.300 0.101 0.000 2.620 153 Y HA -0.104 4.448 4.550 0.003 0.000 0.330 153 Y C 1.015 176.988 175.900 0.122 0.000 1.186 153 Y CA 0.441 58.596 58.100 0.092 0.000 1.467 153 Y CB 0.236 38.734 38.460 0.063 0.000 1.262 153 Y HN 0.559 nan 8.280 nan 0.000 0.550 154 N N 4.468 123.359 118.700 0.319 0.000 2.434 154 N HA 0.000 4.741 4.740 0.002 0.000 0.268 154 N C -0.983 174.770 175.510 0.405 0.000 1.256 154 N CA -0.496 52.727 53.050 0.288 0.000 0.914 154 N CB 0.301 38.950 38.487 0.270 0.000 1.088 154 N HN 0.405 nan 8.380 nan 0.000 0.478 155 M N 5.347 125.124 119.600 0.295 0.000 2.055 155 M HA 0.377 4.859 4.480 0.002 0.000 0.347 155 M C -0.953 175.551 176.300 0.340 0.000 1.123 155 M CA -0.112 55.385 55.300 0.329 0.000 1.035 155 M CB -0.735 31.983 32.600 0.198 0.000 1.484 155 M HN 0.607 nan 8.290 nan 0.000 0.428 162 L N 0.124 121.266 121.223 -0.134 0.000 2.286 162 L HA 0.463 4.804 4.340 0.002 0.000 0.203 162 L C 0.885 177.577 176.870 -0.297 0.000 1.068 162 L CA 1.373 56.042 54.840 -0.285 0.000 0.811 162 L CB 0.786 42.480 42.059 -0.608 0.000 0.989 162 L HN 0.251 nan 8.230 nan 0.000 0.467 163 G N -0.092 108.583 108.800 -0.210 0.000 2.369 163 G HA2 -0.034 3.927 3.960 0.002 0.000 0.307 163 G HA3 -0.034 3.927 3.960 0.002 0.000 0.307 163 G C -1.670 173.362 174.900 0.221 0.000 1.327 163 G CA -0.642 44.488 45.100 0.051 0.000 0.963 163 G HN 0.017 nan 8.290 nan 0.000 0.590 164 K N -1.414 119.223 120.400 0.395 0.000 2.098 164 K HA 0.650 4.971 4.320 0.002 0.000 0.261 164 K C -0.574 176.159 176.600 0.222 0.000 0.987 164 K CA -0.415 56.093 56.287 0.368 0.000 0.916 164 K CB 1.464 34.230 32.500 0.443 0.000 1.039 164 K HN 1.021 nan 8.250 nan 0.000 0.455 165 C N 6.660 126.006 119.300 0.076 0.000 2.455 165 C HA 0.500 4.961 4.460 0.002 0.000 0.321 165 C C -0.667 174.212 174.990 -0.185 0.000 1.102 165 C CA -0.843 57.997 59.018 -0.296 0.000 1.413 165 C CB -0.991 26.496 27.740 -0.422 0.000 1.952 165 C HN 0.802 nan 8.230 nan 0.000 0.428 166 I N 6.423 126.859 120.570 -0.224 0.000 2.416 166 I HA 0.352 4.523 4.170 0.002 0.000 0.288 166 I C 0.013 176.088 176.117 -0.070 0.000 1.051 166 I CA 0.224 61.534 61.300 0.017 0.000 1.375 166 I CB 0.929 38.973 38.000 0.073 0.000 1.407 166 I HN 0.517 nan 8.210 nan 0.000 0.516 167 I N 7.742 128.361 120.570 0.082 0.000 2.437 167 I HA 0.339 4.510 4.170 0.002 0.000 0.279 167 I C -0.248 175.945 176.117 0.128 0.000 1.028 167 I CA -0.368 60.937 61.300 0.009 0.000 1.142 167 I CB 1.204 39.188 38.000 -0.026 0.000 1.266 167 I HN 0.417 nan 8.210 nan 0.000 0.461 168 I N 6.027 126.646 120.570 0.081 0.000 2.291 168 I HA 0.145 4.316 4.170 0.002 0.000 0.292 168 I C 0.454 176.599 176.117 0.046 0.000 1.064 168 I CA 0.032 61.390 61.300 0.096 0.000 1.269 168 I CB 0.386 38.426 38.000 0.067 0.000 1.418 168 I HN 0.582 nan 8.210 nan 0.000 0.485 169 N N 6.726 125.444 118.700 0.029 0.000 2.817 169 N HA 0.179 4.920 4.740 0.002 0.000 0.234 169 N C -0.872 174.602 175.510 -0.060 0.000 1.066 169 N CA -0.574 52.466 53.050 -0.015 0.000 0.926 169 N CB 0.447 38.915 38.487 -0.032 0.000 1.176 169 N HN 0.507 nan 8.380 nan 0.000 0.506 170 N N 2.847 121.500 118.700 -0.078 0.000 2.406 170 N HA 0.031 4.772 4.740 0.002 0.000 0.251 170 N C 0.603 175.942 175.510 -0.286 0.000 1.069 170 N CA -0.055 52.851 53.050 -0.240 0.000 0.947 170 N CB 1.841 40.180 38.487 -0.247 0.000 1.111 170 N HN 0.584 nan 8.380 nan 0.000 0.497 171 K N 1.778 121.991 120.400 -0.311 0.000 2.350 171 K HA 0.156 4.478 4.320 0.002 0.000 0.196 171 K C -0.525 175.967 176.600 -0.180 0.000 1.084 171 K CA 0.409 56.599 56.287 -0.162 0.000 0.967 171 K CB 0.504 32.947 32.500 -0.095 0.000 0.950 171 K HN 0.361 nan 8.250 nan 0.000 0.512 172 N N 0.797 119.264 118.700 -0.388 0.000 2.372 172 N HA 0.252 4.994 4.740 0.002 0.000 0.285 172 N C -1.407 173.830 175.510 -0.455 0.000 1.008 172 N CA -0.299 52.608 53.050 -0.239 0.000 0.880 172 N CB 1.179 39.587 38.487 -0.131 0.000 1.239 172 N HN -0.096 nan 8.380 nan 0.000 0.484 173 F N 0.135 120.088 119.950 0.004 0.000 2.522 173 F HA 0.328 4.856 4.527 0.002 0.000 0.324 173 F C 1.583 177.396 175.800 0.022 0.000 1.077 173 F CA -1.014 57.004 58.000 0.028 0.000 0.944 173 F CB 1.164 40.191 39.000 0.045 0.000 1.175 173 F HN 0.242 nan 8.300 nan 0.000 0.468 174 D N 1.883 122.398 120.400 0.191 0.000 2.149 174 D HA -0.115 4.526 4.640 0.002 0.000 0.198 174 D C 2.171 178.536 176.300 0.109 0.000 0.990 174 D CA 1.582 55.652 54.000 0.117 0.000 0.839 174 D CB -0.285 40.574 40.800 0.097 0.000 0.948 174 D HN 0.807 nan 8.370 nan 0.000 0.460 175 G N -0.452 108.337 108.800 -0.019 0.000 2.956 175 G HA2 -0.027 3.934 3.960 0.002 0.000 0.207 175 G HA3 -0.027 3.934 3.960 0.002 0.000 0.207 175 G C 0.580 175.372 174.900 -0.179 0.000 1.162 175 G CA -0.068 44.988 45.100 -0.074 0.000 0.796 175 G HN 0.045 nan 8.290 nan 0.000 0.527 176 M N 0.943 120.394 119.600 -0.249 0.000 2.314 176 M HA 0.441 4.923 4.480 0.002 0.000 0.342 176 M C 0.772 176.924 176.300 -0.246 0.000 1.171 176 M CA -1.412 53.602 55.300 -0.477 0.000 1.098 176 M CB 0.956 33.041 32.600 -0.859 0.000 1.559 176 M HN -0.008 nan 8.290 nan 0.000 0.459 177 G N 0.871 109.506 108.800 -0.275 0.000 2.504 177 G HA2 0.444 4.406 3.960 0.002 0.000 0.288 177 G HA3 0.444 4.406 3.960 0.002 0.000 0.288 177 G C -0.592 174.376 174.900 0.114 0.000 1.182 177 G CA -0.581 44.466 45.100 -0.089 0.000 0.894 177 G HN 0.619 nan 8.290 nan 0.000 0.521 178 V N 0.664 120.633 119.914 0.092 0.000 2.673 178 V HA 0.193 4.314 4.120 0.002 0.000 0.303 178 V C 0.552 176.716 176.094 0.116 0.000 1.046 178 V CA -0.096 62.287 62.300 0.138 0.000 1.126 178 V CB 0.317 32.168 31.823 0.047 0.000 0.934 178 V HN 0.675 nan 8.190 nan 0.000 0.487 179 R N 6.053 126.640 120.500 0.145 0.000 2.408 179 R HA 0.320 4.662 4.340 0.002 0.000 0.308 179 R C -0.129 176.194 176.300 0.038 0.000 1.210 179 R CA -0.346 55.804 56.100 0.083 0.000 1.115 179 R CB -0.025 30.306 30.300 0.051 0.000 1.127 179 R HN 0.769 nan 8.270 nan 0.000 0.523 180 N N 0.461 119.176 118.700 0.025 0.000 2.399 180 N HA 0.055 4.796 4.740 0.002 0.000 0.250 180 N C 1.346 176.852 175.510 -0.007 0.000 1.272 180 N CA 0.904 53.952 53.050 -0.004 0.000 0.928 180 N CB 1.052 39.527 38.487 -0.020 0.000 1.158 180 N HN 0.690 nan 8.380 nan 0.000 0.463 181 G N -0.537 108.248 108.800 -0.024 0.000 2.302 181 G HA2 -0.389 3.573 3.960 0.002 0.000 0.263 181 G HA3 -0.389 3.573 3.960 0.002 0.000 0.263 181 G C 1.128 176.018 174.900 -0.016 0.000 0.995 181 G CA 1.322 46.405 45.100 -0.028 0.000 0.622 181 G HN 0.620 nan 8.290 nan 0.000 0.538 182 T N -0.019 114.530 114.554 -0.008 0.000 2.849 182 T HA -0.067 4.284 4.350 0.002 0.000 0.270 182 T C 1.948 176.636 174.700 -0.019 0.000 1.066 182 T CA 2.319 64.416 62.100 -0.005 0.000 1.130 182 T CB -0.324 68.541 68.868 -0.005 0.000 0.864 182 T HN 0.431 nan 8.240 nan 0.000 0.481 183 D N 0.529 120.912 120.400 -0.028 0.000 2.097 183 D HA -0.026 4.615 4.640 0.002 0.000 0.197 183 D C 2.382 178.665 176.300 -0.029 0.000 0.984 183 D CA 0.857 54.834 54.000 -0.038 0.000 0.826 183 D CB -0.049 40.724 40.800 -0.045 0.000 0.973 183 D HN 0.282 nan 8.370 nan 0.000 0.460 184 K N 1.055 121.441 120.400 -0.022 0.000 2.020 184 K HA -0.149 4.172 4.320 0.002 0.000 0.212 184 K C 1.618 178.216 176.600 -0.003 0.000 1.050 184 K CA 1.097 57.376 56.287 -0.013 0.000 0.929 184 K CB -0.735 31.757 32.500 -0.014 0.000 0.714 184 K HN 0.199 nan 8.250 nan 0.000 0.443 185 D N 0.850 121.249 120.400 -0.002 0.000 2.137 185 D HA -0.171 4.470 4.640 0.002 0.000 0.193 185 D C 1.956 178.255 176.300 -0.001 0.000 0.993 185 D CA 2.035 56.038 54.000 0.006 0.000 0.846 185 D CB -0.558 40.252 40.800 0.016 0.000 0.990 185 D HN 0.194 nan 8.370 nan 0.000 0.448 186 A N 0.739 123.553 122.820 -0.010 0.000 1.896 186 A HA -0.333 3.988 4.320 0.002 0.000 0.220 186 A C 2.150 179.745 177.584 0.019 0.000 1.206 186 A CA 2.636 54.665 52.037 -0.014 0.000 0.647 186 A CB -0.998 17.983 19.000 -0.032 0.000 0.828 186 A HN 0.422 nan 8.150 nan 0.000 0.455 187 E N -0.473 119.731 120.200 0.006 0.000 2.085 187 E HA -0.142 4.210 4.350 0.002 0.000 0.194 187 E C 2.107 178.759 176.600 0.087 0.000 0.994 187 E CA 1.314 57.733 56.400 0.033 0.000 0.801 187 E CB -0.312 29.385 29.700 -0.005 0.000 0.743 187 E HN 0.575 nan 8.360 nan 0.000 0.453 188 A N 0.673 123.521 122.820 0.047 0.000 1.930 188 A HA -0.123 4.198 4.320 0.002 0.000 0.217 188 A C 2.186 179.798 177.584 0.047 0.000 1.175 188 A CA 1.059 53.121 52.037 0.042 0.000 0.627 188 A CB -0.568 18.445 19.000 0.022 0.000 0.815 188 A HN 0.327 nan 8.150 nan 0.000 0.443 189 L N -2.194 119.047 121.223 0.031 0.000 2.093 189 L HA -0.129 4.212 4.340 0.002 0.000 0.208 189 L C 2.429 179.320 176.870 0.034 0.000 1.085 189 L CA 1.323 56.161 54.840 -0.003 0.000 0.755 189 L CB -0.448 41.530 42.059 -0.134 0.000 0.904 189 L HN 0.501 nan 8.230 nan 0.000 0.435 190 F N 1.049 120.957 119.950 -0.070 0.000 2.051 190 F HA -0.244 4.284 4.527 0.002 0.000 0.296 190 F C 2.507 178.304 175.800 -0.006 0.000 1.122 190 F CA 1.709 59.678 58.000 -0.053 0.000 1.201 190 F CB -0.144 38.820 39.000 -0.060 0.000 0.978 190 F HN -0.154 nan 8.300 nan 0.000 0.472 191 K N -0.478 119.978 120.400 0.093 0.000 2.032 191 K HA -0.263 4.058 4.320 0.002 0.000 0.209 191 K C 2.367 178.919 176.600 -0.080 0.000 1.048 191 K CA 1.591 57.876 56.287 -0.004 0.000 0.927 191 K CB -1.060 31.476 32.500 0.061 0.000 0.712 191 K HN 0.475 nan 8.250 nan 0.000 0.441 192 C N 0.610 119.889 119.300 -0.035 0.000 2.418 192 C HA -0.159 4.302 4.460 0.002 0.000 0.280 192 C C 2.402 177.308 174.990 -0.141 0.000 1.223 192 C CA 0.853 59.827 59.018 -0.073 0.000 1.736 192 C CB -1.109 26.614 27.740 -0.028 0.000 2.056 192 C HN 0.410 nan 8.230 nan 0.000 0.459 193 F N 1.161 120.928 119.950 -0.304 0.000 2.269 193 F HA -0.021 4.508 4.527 0.002 0.000 0.301 193 F C 2.507 178.187 175.800 -0.201 0.000 1.082 193 F CA 1.884 59.692 58.000 -0.320 0.000 1.360 193 F CB -0.648 38.052 39.000 -0.500 0.000 1.041 193 F HN 0.243 nan 8.300 nan 0.000 0.512 194 R N 0.432 120.829 120.500 -0.172 0.000 2.066 194 R HA -0.110 4.232 4.340 0.002 0.000 0.232 194 R C 2.224 178.434 176.300 -0.150 0.000 1.131 194 R CA 1.964 57.918 56.100 -0.243 0.000 0.955 194 R CB -0.887 29.127 30.300 -0.477 0.000 0.851 194 R HN 0.082 nan 8.270 nan 0.000 0.432 195 S N 0.616 116.229 115.700 -0.146 0.000 2.383 195 S HA -0.118 4.353 4.470 0.002 0.000 0.229 195 S C 1.824 176.347 174.600 -0.130 0.000 1.030 195 S CA 1.377 59.506 58.200 -0.118 0.000 1.002 195 S CB -0.330 62.806 63.200 -0.107 0.000 0.829 195 S HN 0.289 nan 8.310 nan 0.000 0.467 196 L N 0.488 121.601 121.223 -0.183 0.000 2.265 196 L HA -0.021 4.320 4.340 0.002 0.000 0.215 196 L C 1.658 178.410 176.870 -0.198 0.000 1.117 196 L CA 0.897 55.600 54.840 -0.228 0.000 0.782 196 L CB -0.489 41.306 42.059 -0.440 0.000 0.914 196 L HN 0.595 nan 8.230 nan 0.000 0.441 197 G N -1.387 107.317 108.800 -0.161 0.000 2.155 197 G HA2 -0.216 3.745 3.960 0.002 0.000 0.135 197 G HA3 -0.216 3.745 3.960 0.002 0.000 0.135 197 G C -0.167 174.584 174.900 -0.248 0.000 1.023 197 G CA -0.793 44.200 45.100 -0.179 0.000 0.688 197 G HN 0.066 nan 8.290 nan 0.000 0.499 198 F N 1.083 120.942 119.950 -0.152 0.000 2.385 198 F HA 0.447 4.975 4.527 0.002 0.000 0.336 198 F C 0.394 176.132 175.800 -0.103 0.000 1.100 198 F CA -0.562 57.372 58.000 -0.109 0.000 1.116 198 F CB 1.250 40.197 39.000 -0.089 0.000 1.166 198 F HN -0.068 nan 8.300 nan 0.000 0.511 199 D N 3.258 123.748 120.400 0.150 0.000 2.558 199 D HA 0.088 4.730 4.640 0.002 0.000 0.221 199 D C -0.247 176.127 176.300 0.123 0.000 1.143 199 D CA 0.196 54.254 54.000 0.096 0.000 1.010 199 D CB 0.669 41.527 40.800 0.096 0.000 1.068 199 D HN 0.147 nan 8.370 nan 0.000 0.511 200 V N 2.289 122.234 119.914 0.051 0.000 2.607 200 V HA 0.427 4.548 4.120 0.002 0.000 0.289 200 V C -0.223 176.005 176.094 0.222 0.000 1.053 200 V CA -0.283 62.051 62.300 0.057 0.000 0.996 200 V CB 0.967 32.705 31.823 -0.142 0.000 0.995 200 V HN 0.251 nan 8.190 nan 0.000 0.476 201 I N 5.991 126.683 120.570 0.205 0.000 2.533 201 I HA 0.424 4.596 4.170 0.002 0.000 0.290 201 I C -0.829 175.271 176.117 -0.028 0.000 1.056 201 I CA -0.856 60.489 61.300 0.074 0.000 1.057 201 I CB 2.260 40.252 38.000 -0.014 0.000 1.240 201 I HN 0.324 nan 8.210 nan 0.000 0.423 202 V N 6.306 126.090 119.914 -0.218 0.000 2.394 202 V HA 0.366 4.487 4.120 0.002 0.000 0.282 202 V C -1.068 174.809 176.094 -0.362 0.000 1.031 202 V CA -0.516 61.681 62.300 -0.172 0.000 0.881 202 V CB 1.126 32.837 31.823 -0.188 0.000 0.982 202 V HN 0.402 nan 8.190 nan 0.000 0.451 203 Y N 3.123 123.405 120.300 -0.031 0.000 2.341 203 Y HA 0.537 5.088 4.550 0.002 0.000 0.338 203 Y C 0.230 176.100 175.900 -0.050 0.000 0.965 203 Y CA -0.964 57.118 58.100 -0.030 0.000 1.108 203 Y CB 1.351 39.811 38.460 -0.001 0.000 1.180 203 Y HN 0.638 nan 8.280 nan 0.000 0.458 204 N N 1.548 120.277 118.700 0.047 0.000 2.443 204 N HA 0.318 5.059 4.740 0.002 0.000 0.293 204 N C -1.250 174.234 175.510 -0.045 0.000 1.159 204 N CA -0.858 52.179 53.050 -0.021 0.000 0.904 204 N CB 0.720 39.166 38.487 -0.067 0.000 1.214 204 N HN 0.475 nan 8.380 nan 0.000 0.513 205 D N -0.441 119.886 120.400 -0.122 0.000 2.706 205 D HA -0.174 4.467 4.640 0.002 0.000 0.230 205 D C -0.648 175.591 176.300 -0.102 0.000 1.184 205 D CA 0.468 54.357 54.000 -0.185 0.000 0.628 205 D CB -1.505 39.192 40.800 -0.171 0.000 1.019 205 D HN 0.381 nan 8.370 nan 0.000 0.415 206 C N 0.804 120.072 119.300 -0.053 0.000 2.605 206 C HA 0.468 4.930 4.460 0.002 0.000 0.404 206 C C 1.531 176.523 174.990 0.003 0.000 1.284 206 C CA -0.706 58.311 59.018 -0.001 0.000 2.199 206 C CB 0.829 28.585 27.740 0.026 0.000 2.647 206 C HN 0.554 nan 8.230 nan 0.000 0.604 207 S N 1.202 116.915 115.700 0.021 0.000 2.652 207 S HA 0.179 4.650 4.470 0.002 0.000 0.270 207 S C 0.942 175.574 174.600 0.052 0.000 1.243 207 S CA -0.570 57.655 58.200 0.041 0.000 0.999 207 S CB 0.450 63.672 63.200 0.036 0.000 0.973 207 S HN 0.810 nan 8.310 nan 0.000 0.544 208 C N 1.117 120.455 119.300 0.063 0.000 2.401 208 C HA -0.076 4.385 4.460 0.002 0.000 0.276 208 C C 3.154 178.173 174.990 0.049 0.000 1.233 208 C CA 1.287 60.339 59.018 0.056 0.000 1.753 208 C CB -2.161 25.606 27.740 0.044 0.000 2.029 208 C HN 0.984 nan 8.230 nan 0.000 0.478 209 A N 0.529 123.374 122.820 0.042 0.000 1.898 209 A HA -0.192 4.130 4.320 0.002 0.000 0.216 209 A C 2.070 179.674 177.584 0.034 0.000 1.181 209 A CA 2.238 54.297 52.037 0.036 0.000 0.620 209 A CB -0.487 18.530 19.000 0.029 0.000 0.819 209 A HN 0.553 nan 8.150 nan 0.000 0.442 210 K N 0.001 120.419 120.400 0.030 0.000 1.985 210 K HA -0.072 4.250 4.320 0.002 0.000 0.210 210 K C 1.972 178.578 176.600 0.011 0.000 1.047 210 K CA 2.185 58.483 56.287 0.019 0.000 0.932 210 K CB -0.531 31.982 32.500 0.023 0.000 0.716 210 K HN 0.465 nan 8.250 nan 0.000 0.439 211 M N 0.096 119.713 119.600 0.028 0.000 2.082 211 M HA -0.246 4.235 4.480 0.002 0.000 0.258 211 M C 2.446 178.799 176.300 0.089 0.000 1.069 211 M CA 2.101 57.426 55.300 0.043 0.000 1.102 211 M CB -0.463 32.179 32.600 0.070 0.000 1.336 211 M HN 0.223 nan 8.290 nan 0.000 0.404 212 Q N 0.770 120.634 119.800 0.105 0.000 2.084 212 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 212 Q C 1.526 177.609 176.000 0.140 0.000 0.978 212 Q CA 2.049 57.960 55.803 0.181 0.000 0.844 212 Q CB -0.361 28.459 28.738 0.137 0.000 0.898 212 Q HN 0.435 nan 8.270 nan 0.000 0.426 213 D N -0.725 119.703 120.400 0.045 0.000 2.108 213 D HA -0.182 4.459 4.640 0.002 0.000 0.190 213 D C 1.773 178.047 176.300 -0.044 0.000 0.995 213 D CA 2.021 56.012 54.000 -0.016 0.000 0.834 213 D CB -0.290 40.503 40.800 -0.012 0.000 0.967 213 D HN 0.326 nan 8.370 nan 0.000 0.446 214 L N -0.433 120.760 121.223 -0.050 0.000 2.042 214 L HA -0.097 4.244 4.340 0.002 0.000 0.210 214 L C 2.439 179.309 176.870 0.001 0.000 1.076 214 L CA 1.236 56.022 54.840 -0.090 0.000 0.749 214 L CB -1.402 40.474 42.059 -0.306 0.000 0.893 214 L HN 0.085 nan 8.230 nan 0.000 0.432 215 L N 0.354 121.648 121.223 0.117 0.000 2.012 215 L HA -0.225 4.116 4.340 0.002 0.000 0.210 215 L C 2.773 179.741 176.870 0.163 0.000 1.073 215 L CA 2.180 57.228 54.840 0.347 0.000 0.748 215 L CB -1.052 41.350 42.059 0.573 0.000 0.891 215 L HN 0.613 nan 8.230 nan 0.000 0.431 216 K N -0.417 119.794 120.400 -0.316 0.000 2.147 216 K HA -0.198 4.124 4.320 0.002 0.000 0.205 216 K C 2.023 178.397 176.600 -0.377 0.000 1.049 216 K CA 1.048 56.807 56.287 -0.879 0.000 0.936 216 K CB 0.208 32.174 32.500 -0.891 0.000 0.722 216 K HN 0.137 nan 8.250 nan 0.000 0.446 217 K N 0.383 120.669 120.400 -0.190 0.000 2.057 217 K HA -0.068 4.253 4.320 0.002 0.000 0.206 217 K C 2.149 178.717 176.600 -0.055 0.000 1.050 217 K CA 1.274 57.501 56.287 -0.101 0.000 0.935 217 K CB -0.469 32.005 32.500 -0.043 0.000 0.715 217 K HN 0.237 nan 8.250 nan 0.000 0.439 218 A N 1.851 124.674 122.820 0.005 0.000 1.902 218 A HA -0.182 4.139 4.320 0.002 0.000 0.217 218 A C 2.354 179.932 177.584 -0.010 0.000 1.181 218 A CA 2.462 54.557 52.037 0.097 0.000 0.623 218 A CB -0.699 18.446 19.000 0.241 0.000 0.818 218 A HN 0.446 nan 8.150 nan 0.000 0.443 219 S N -0.452 115.042 115.700 -0.344 0.000 2.423 219 S HA -0.151 4.320 4.470 0.002 0.000 0.231 219 S C 1.656 176.090 174.600 -0.277 0.000 1.014 219 S CA 1.416 59.208 58.200 -0.679 0.000 0.965 219 S CB -0.292 62.232 63.200 -1.127 0.000 0.785 219 S HN 0.524 nan 8.310 nan 0.000 0.495 220 E N 1.836 121.923 120.200 -0.188 0.000 2.110 220 E HA 0.008 4.360 4.350 0.002 0.000 0.193 220 E C 0.876 177.457 176.600 -0.031 0.000 0.988 220 E CA 0.793 57.129 56.400 -0.107 0.000 0.804 220 E CB -0.184 29.456 29.700 -0.102 0.000 0.745 220 E HN 0.728 nan 8.360 nan 0.000 0.458 221 E N 0.484 120.694 120.200 0.016 0.000 2.435 221 E HA 0.047 4.398 4.350 0.002 0.000 0.256 221 E C -0.067 176.551 176.600 0.029 0.000 1.245 221 E CA 0.087 56.480 56.400 -0.011 0.000 0.989 221 E CB 0.295 29.929 29.700 -0.110 0.000 0.983 221 E HN 0.092 nan 8.360 nan 0.000 0.480 225 T N 0.845 115.476 114.554 0.129 0.000 2.737 225 T HA -0.112 4.239 4.350 0.002 0.000 0.269 225 T C 1.409 176.247 174.700 0.230 0.000 1.040 225 T CA 1.231 63.423 62.100 0.153 0.000 1.142 225 T CB -0.050 68.888 68.868 0.117 0.000 0.861 225 T HN 0.376 nan 8.240 nan 0.000 0.456 226 N N 1.498 120.309 118.700 0.185 0.000 2.558 226 N HA 0.484 5.225 4.740 0.002 0.000 0.281 226 N C -0.681 174.958 175.510 0.216 0.000 1.219 226 N CA -0.044 53.167 53.050 0.269 0.000 0.942 226 N CB 0.686 39.265 38.487 0.154 0.000 1.241 226 N HN 0.320 nan 8.380 nan 0.000 0.511 227 A N -0.576 122.265 122.820 0.035 0.000 2.414 227 A HA 0.761 5.082 4.320 0.002 0.000 0.306 227 A C 0.715 177.850 177.584 -0.748 0.000 1.054 227 A CA -0.568 51.378 52.037 -0.151 0.000 0.724 227 A CB 1.342 20.360 19.000 0.030 0.000 1.267 227 A HN 0.157 nan 8.150 nan 0.000 0.418 228 A N 0.376 122.872 122.820 -0.540 0.000 1.975 228 A HA 0.389 4.710 4.320 0.002 0.000 0.215 228 A C 1.127 178.493 177.584 -0.364 0.000 1.170 228 A CA 1.661 53.325 52.037 -0.622 0.000 0.656 228 A CB -0.974 17.959 19.000 -0.111 0.000 0.821 228 A HN 2.334 nan 8.150 nan 0.000 0.449 229 C N -5.442 113.754 119.300 -0.173 0.000 3.233 229 C HA 0.740 5.201 4.460 0.002 0.000 0.358 229 C C -1.227 173.866 174.990 0.171 0.000 1.461 229 C CA -1.298 57.695 59.018 -0.041 0.000 1.180 229 C CB 0.403 28.145 27.740 0.002 0.000 1.604 229 C HN 0.700 nan 8.230 nan 0.000 0.437 230 F N 1.094 121.040 119.950 -0.008 0.000 2.588 230 F HA 0.853 5.381 4.527 0.002 0.000 0.310 230 F C -0.377 175.381 175.800 -0.070 0.000 1.082 230 F CA 0.215 58.220 58.000 0.008 0.000 0.929 230 F CB 1.884 40.766 39.000 -0.196 0.000 1.254 230 F HN 1.389 nan 8.300 nan 0.000 0.455 231 A N 3.426 125.563 122.820 -1.140 0.000 2.455 231 A HA 0.688 5.010 4.320 0.002 0.000 0.300 231 A C -1.815 174.951 177.584 -1.363 0.000 1.040 231 A CA -0.615 50.810 52.037 -1.020 0.000 0.697 231 A CB 1.026 19.580 19.000 -0.743 0.000 1.265 231 A HN 1.106 nan 8.150 nan 0.000 0.407 232 C N 3.293 121.949 119.300 -1.073 0.000 2.498 232 C HA 0.851 5.312 4.460 0.002 0.000 0.316 232 C C -1.013 173.751 174.990 -0.377 0.000 1.209 232 C CA -0.577 58.005 59.018 -0.727 0.000 1.518 232 C CB -0.226 27.103 27.740 -0.685 0.000 2.147 232 C HN 0.703 nan 8.230 nan 0.000 0.483 233 I N 6.232 126.641 120.570 -0.268 0.000 2.436 233 I HA 0.450 4.621 4.170 0.002 0.000 0.289 233 I C -1.107 174.991 176.117 -0.031 0.000 1.010 233 I CA -0.544 60.669 61.300 -0.145 0.000 1.098 233 I CB 1.626 39.416 38.000 -0.350 0.000 1.266 233 I HN 0.328 nan 8.210 nan 0.000 0.434 234 L N 7.376 128.633 121.223 0.058 0.000 2.313 234 L HA 0.553 4.895 4.340 0.002 0.000 0.283 234 L C -0.398 176.508 176.870 0.060 0.000 1.013 234 L CA -0.581 54.303 54.840 0.074 0.000 0.816 234 L CB 1.389 43.520 42.059 0.121 0.000 1.236 234 L HN 0.439 nan 8.230 nan 0.000 0.419 235 L N 2.640 123.895 121.223 0.053 0.000 2.401 235 L HA 0.676 5.017 4.340 0.002 0.000 0.263 235 L C 0.058 176.969 176.870 0.068 0.000 1.004 235 L CA 0.040 54.910 54.840 0.050 0.000 0.881 235 L CB 1.434 43.511 42.059 0.030 0.000 1.219 235 L HN 0.729 nan 8.230 nan 0.000 0.441 236 S N -0.004 115.749 115.700 0.088 0.000 2.800 236 S HA 0.508 4.979 4.470 0.002 0.000 0.293 236 S C -1.145 173.497 174.600 0.070 0.000 1.209 236 S CA -0.665 57.620 58.200 0.142 0.000 0.884 236 S CB 1.222 64.595 63.200 0.289 0.000 1.244 236 S HN 0.553 nan 8.310 nan 0.000 0.540 237 H N 0.282 119.443 119.070 0.151 0.000 2.562 237 H HA 0.528 5.085 4.556 0.002 0.000 0.352 237 H C 0.534 176.012 175.328 0.250 0.000 1.125 237 H CA 0.479 56.540 56.048 0.022 0.000 1.379 237 H CB 0.759 30.262 29.762 -0.430 0.000 1.464 237 H HN 0.741 nan 8.280 nan 0.000 0.563 238 G N 1.419 110.426 108.800 0.344 0.000 2.542 238 G HA2 0.416 4.377 3.960 0.002 0.000 0.311 238 G HA3 0.416 4.377 3.960 0.002 0.000 0.311 238 G C -0.268 174.788 174.900 0.260 0.000 1.298 238 G CA -0.434 44.844 45.100 0.295 0.000 0.973 238 G HN 0.438 nan 8.290 nan 0.000 0.487 239 E N -0.147 120.166 120.200 0.189 0.000 3.508 239 E HA 0.203 4.554 4.350 0.002 0.000 0.199 239 E C -0.100 176.553 176.600 0.088 0.000 0.811 239 E CA -0.411 56.067 56.400 0.129 0.000 1.314 239 E CB 0.467 30.213 29.700 0.077 0.000 1.856 239 E HN 0.717 nan 8.360 nan 0.000 0.373 240 E N 1.520 121.762 120.200 0.071 0.000 2.044 240 E HA 0.294 4.645 4.350 0.002 0.000 0.282 240 E C -0.736 175.883 176.600 0.032 0.000 1.031 240 E CA -0.254 56.197 56.400 0.084 0.000 0.824 240 E CB -0.048 29.748 29.700 0.160 0.000 1.076 240 E HN 0.348 nan 8.360 nan 0.000 0.395 241 N N 0.027 118.701 118.700 -0.044 0.000 2.778 241 N HA -0.219 4.522 4.740 0.002 0.000 0.249 241 N C -0.780 174.598 175.510 -0.220 0.000 1.069 241 N CA 1.527 54.484 53.050 -0.154 0.000 0.831 241 N CB -1.500 36.878 38.487 -0.181 0.000 1.142 241 N HN 0.570 nan 8.380 nan 0.000 0.573 242 V N -3.536 116.301 119.914 -0.128 0.000 3.007 242 V HA 0.840 4.961 4.120 0.002 0.000 0.311 242 V C -0.127 175.952 176.094 -0.025 0.000 1.120 242 V CA -1.283 60.936 62.300 -0.136 0.000 0.980 242 V CB 2.368 34.052 31.823 -0.231 0.000 1.033 242 V HN 0.036 nan 8.190 nan 0.000 0.429 243 I N 2.112 122.674 120.570 -0.012 0.000 2.648 243 I HA 0.645 4.816 4.170 0.002 0.000 0.304 243 I C -1.051 175.097 176.117 0.052 0.000 1.009 243 I CA -0.998 60.353 61.300 0.084 0.000 1.114 243 I CB 1.835 39.906 38.000 0.119 0.000 1.293 243 I HN 0.722 nan 8.210 nan 0.000 0.449 244 Y N 4.348 124.741 120.300 0.155 0.000 2.316 244 Y HA 0.615 5.167 4.550 0.002 0.000 0.331 244 Y C 0.827 176.918 175.900 0.318 0.000 1.083 244 Y CA 0.431 58.663 58.100 0.219 0.000 1.206 244 Y CB 1.414 39.990 38.460 0.194 0.000 1.195 244 Y HN 0.692 nan 8.280 nan 0.000 0.497 245 G N 2.581 111.637 108.800 0.427 0.000 2.552 245 G HA2 0.183 4.144 3.960 0.002 0.000 0.318 245 G HA3 0.183 4.144 3.960 0.002 0.000 0.318 245 G C 0.487 175.588 174.900 0.336 0.000 1.240 245 G CA -0.681 44.591 45.100 0.287 0.000 1.002 245 G HN 0.694 nan 8.290 nan 0.000 0.493 246 K N -0.623 119.834 120.400 0.094 0.000 2.044 246 K HA -0.130 4.191 4.320 0.002 0.000 0.210 246 K C 0.734 177.436 176.600 0.169 0.000 1.049 246 K CA 1.856 58.145 56.287 0.005 0.000 0.927 246 K CB -0.244 32.227 32.500 -0.050 0.000 0.713 246 K HN 0.672 nan 8.250 nan 0.000 0.443 255 V N -1.426 118.400 119.914 -0.147 0.000 2.483 255 V HA 0.838 4.959 4.120 0.002 0.000 0.295 255 V C -0.110 175.889 176.094 -0.159 0.000 1.035 255 V CA -0.114 61.989 62.300 -0.328 0.000 0.896 255 V CB 1.189 32.678 31.823 -0.556 0.000 0.986 255 V HN 1.129 nan 8.190 nan 0.000 0.447 256 T N 5.257 119.737 114.554 -0.124 0.000 2.848 256 T HA 0.585 4.936 4.350 0.002 0.000 0.285 256 T C -2.957 171.679 174.700 -0.107 0.000 0.995 256 T CA -1.888 60.165 62.100 -0.079 0.000 0.970 256 T CB 2.153 71.013 68.868 -0.012 0.000 0.976 256 T HN 0.804 nan 8.240 nan 0.000 0.441 257 P HA 0.209 nan 4.420 nan 0.000 0.271 257 P C 0.837 178.061 177.300 -0.128 0.000 1.216 257 P CA -0.374 62.602 63.100 -0.206 0.000 0.771 257 P CB 0.836 32.363 31.700 -0.288 0.000 0.864 258 I N 3.199 123.701 120.570 -0.113 0.000 2.264 258 I HA -0.255 3.916 4.170 0.002 0.000 0.248 258 I C 2.594 178.641 176.117 -0.118 0.000 1.111 258 I CA 1.687 62.950 61.300 -0.061 0.000 1.382 258 I CB -0.865 37.114 38.000 -0.034 0.000 1.060 258 I HN 0.472 nan 8.210 nan 0.000 0.418 259 K N 0.618 120.919 120.400 -0.166 0.000 2.089 259 K HA -0.288 4.033 4.320 0.002 0.000 0.210 259 K C 1.673 178.182 176.600 -0.152 0.000 1.048 259 K CA 2.223 58.408 56.287 -0.170 0.000 0.926 259 K CB -0.157 32.248 32.500 -0.158 0.000 0.714 259 K HN 0.297 nan 8.250 nan 0.000 0.448 260 D N 0.605 120.923 120.400 -0.135 0.000 2.078 260 D HA -0.160 4.481 4.640 0.002 0.000 0.193 260 D C 1.975 178.100 176.300 -0.291 0.000 0.990 260 D CA 1.007 54.917 54.000 -0.151 0.000 0.827 260 D CB -0.394 40.360 40.800 -0.076 0.000 0.975 260 D HN 0.101 nan 8.370 nan 0.000 0.451 261 L N 0.703 121.834 121.223 -0.153 0.000 2.051 261 L HA -0.175 4.166 4.340 0.002 0.000 0.214 261 L C 2.416 179.293 176.870 0.011 0.000 1.076 261 L CA 1.667 56.480 54.840 -0.044 0.000 0.758 261 L CB -1.263 40.888 42.059 0.153 0.000 0.890 261 L HN 0.049 nan 8.230 nan 0.000 0.433 262 T N -1.113 113.399 114.554 -0.069 0.000 3.043 262 T HA 0.038 4.389 4.350 0.002 0.000 0.263 262 T C 1.969 176.740 174.700 0.118 0.000 1.094 262 T CA 0.743 62.832 62.100 -0.018 0.000 1.127 262 T CB -0.120 68.544 68.868 -0.339 0.000 0.905 262 T HN 0.399 nan 8.240 nan 0.000 0.490 263 A N 1.836 124.600 122.820 -0.093 0.000 1.884 263 A HA -0.265 4.057 4.320 0.002 0.000 0.219 263 A C 1.714 179.349 177.584 0.086 0.000 1.197 263 A CA 2.147 54.156 52.037 -0.046 0.000 0.637 263 A CB -1.249 17.687 19.000 -0.106 0.000 0.827 263 A HN 0.744 nan 8.150 nan 0.000 0.450 264 H N -2.407 116.719 119.070 0.093 0.000 2.501 264 H HA -0.202 4.355 4.556 0.002 0.000 0.296 264 H C 1.082 176.193 175.328 -0.363 0.000 1.115 264 H CA 1.418 57.355 56.048 -0.184 0.000 1.242 264 H CB -0.251 29.290 29.762 -0.369 0.000 1.363 264 H HN 0.639 nan 8.280 nan 0.000 0.537 265 F N -0.468 119.617 119.950 0.225 0.000 2.706 265 F HA 0.211 4.739 4.527 0.002 0.000 0.308 265 F C 0.806 176.769 175.800 0.270 0.000 1.095 265 F CA -0.543 57.588 58.000 0.217 0.000 1.244 265 F CB 0.264 39.430 39.000 0.276 0.000 1.063 265 F HN -0.233 nan 8.300 nan 0.000 0.582 266 R N 1.668 122.394 120.500 0.378 0.000 2.549 266 R HA 0.143 4.484 4.340 0.002 0.000 0.336 266 R C 1.400 177.822 176.300 0.204 0.000 0.891 266 R CA 0.819 57.071 56.100 0.253 0.000 1.102 266 R CB -0.653 29.711 30.300 0.107 0.000 0.899 266 R HN 0.482 nan 8.270 nan 0.000 0.407 267 G N 4.265 113.205 108.800 0.234 0.000 2.700 267 G HA2 -0.487 3.475 3.960 0.002 0.000 0.350 267 G HA3 -0.487 3.475 3.960 0.002 0.000 0.350 267 G C 0.691 175.663 174.900 0.121 0.000 1.250 267 G CA 0.865 46.062 45.100 0.162 0.000 0.978 267 G HN 0.689 nan 8.290 nan 0.000 0.551 268 D N 1.521 121.972 120.400 0.085 0.000 2.268 268 D HA -0.139 4.503 4.640 0.002 0.000 0.189 268 D C 1.728 178.059 176.300 0.052 0.000 1.010 268 D CA 1.713 55.750 54.000 0.060 0.000 0.862 268 D CB -0.394 40.434 40.800 0.045 0.000 0.943 268 D HN 0.761 nan 8.370 nan 0.000 0.451 269 R N -0.313 120.216 120.500 0.049 0.000 2.678 269 R HA 0.060 4.401 4.340 0.002 0.000 0.264 269 R C 0.625 176.931 176.300 0.011 0.000 0.995 269 R CA 0.148 56.258 56.100 0.016 0.000 1.098 269 R CB -0.159 30.147 30.300 0.010 0.000 0.949 269 R HN 0.373 nan 8.270 nan 0.000 0.422 270 C N 2.480 121.758 119.300 -0.036 0.000 3.348 270 C HA -0.108 4.353 4.460 0.002 0.000 0.289 270 C C 1.606 176.602 174.990 0.011 0.000 1.167 270 C CA 0.620 59.610 59.018 -0.047 0.000 2.406 270 C CB -1.197 26.471 27.740 -0.119 0.000 1.487 270 C HN 1.088 nan 8.230 nan 0.000 0.520 271 K N 2.011 122.425 120.400 0.022 0.000 2.217 271 K HA -0.043 4.278 4.320 0.002 0.000 0.202 271 K C 2.097 178.726 176.600 0.048 0.000 1.051 271 K CA 2.354 58.665 56.287 0.040 0.000 0.952 271 K CB -0.286 32.237 32.500 0.038 0.000 0.736 271 K HN 0.900 nan 8.250 nan 0.000 0.453 272 T N -1.031 113.556 114.554 0.054 0.000 3.098 272 T HA -0.019 4.332 4.350 0.002 0.000 0.266 272 T C 1.207 175.940 174.700 0.055 0.000 1.145 272 T CA 0.818 62.967 62.100 0.082 0.000 1.092 272 T CB -0.112 68.836 68.868 0.133 0.000 0.908 272 T HN 0.244 nan 8.240 nan 0.000 0.526 273 L N -0.216 121.007 121.223 -0.000 0.000 2.766 273 L HA 0.464 4.806 4.340 0.002 0.000 0.242 273 L C 0.329 177.181 176.870 -0.030 0.000 1.136 273 L CA -0.497 54.307 54.840 -0.060 0.000 0.933 273 L CB 0.298 42.274 42.059 -0.138 0.000 1.241 273 L HN 0.211 nan 8.230 nan 0.000 0.522 274 L N 0.751 121.986 121.223 0.020 0.000 2.499 274 L HA -0.077 4.264 4.340 0.002 0.000 0.281 274 L C 1.218 178.124 176.870 0.061 0.000 1.234 274 L CA 1.047 55.915 54.840 0.046 0.000 0.839 274 L CB 0.184 42.282 42.059 0.065 0.000 1.104 274 L HN 0.232 nan 8.230 nan 0.000 0.500 275 E N -0.808 119.447 120.200 0.092 0.000 3.912 275 E HA -0.265 4.086 4.350 0.002 0.000 0.335 275 E C -0.212 176.503 176.600 0.191 0.000 0.654 275 E CA 1.401 57.891 56.400 0.150 0.000 1.177 275 E CB -1.218 28.568 29.700 0.143 0.000 1.650 275 E HN 0.650 nan 8.360 nan 0.000 0.430 276 K N 1.506 121.931 120.400 0.041 0.000 2.156 276 K HA 0.393 4.714 4.320 0.002 0.000 0.254 276 K C -2.464 173.974 176.600 -0.271 0.000 0.950 276 K CA -1.952 54.273 56.287 -0.105 0.000 0.849 276 K CB 1.736 34.144 32.500 -0.155 0.000 1.100 276 K HN -0.145 nan 8.250 nan 0.000 0.434 277 P HA 0.066 nan 4.420 nan 0.000 0.271 277 P C -1.317 175.795 177.300 -0.314 0.000 1.216 277 P CA -0.223 62.578 63.100 -0.498 0.000 0.776 277 P CB 0.623 31.919 31.700 -0.672 0.000 0.881 278 K N 3.066 123.235 120.400 -0.384 0.000 2.483 278 K HA 0.462 4.783 4.320 0.002 0.000 0.256 278 K C -0.457 175.980 176.600 -0.271 0.000 0.961 278 K CA -0.472 55.593 56.287 -0.371 0.000 0.873 278 K CB 1.178 33.223 32.500 -0.758 0.000 1.107 278 K HN 0.393 nan 8.250 nan 0.000 0.432 279 L N 3.569 124.628 121.223 -0.274 0.000 2.295 279 L HA 0.525 4.867 4.340 0.002 0.000 0.285 279 L C -0.719 175.841 176.870 -0.517 0.000 1.035 279 L CA -0.763 53.911 54.840 -0.278 0.000 0.806 279 L CB 0.447 42.504 42.059 -0.004 0.000 1.214 279 L HN 0.416 nan 8.230 nan 0.000 0.426 280 F N 2.818 122.454 119.950 -0.523 0.000 2.445 280 F HA 0.464 4.992 4.527 0.002 0.000 0.348 280 F C -0.418 175.196 175.800 -0.309 0.000 1.125 280 F CA -0.363 57.431 58.000 -0.344 0.000 0.983 280 F CB 1.185 39.926 39.000 -0.432 0.000 1.198 280 F HN 0.160 nan 8.300 nan 0.000 0.436 281 F N 4.849 124.825 119.950 0.043 0.000 2.388 281 F HA 0.592 5.121 4.527 0.002 0.000 0.358 281 F C -0.040 175.836 175.800 0.126 0.000 1.122 281 F CA -0.886 57.196 58.000 0.137 0.000 1.056 281 F CB 0.938 39.968 39.000 0.050 0.000 1.155 281 F HN 0.161 nan 8.300 nan 0.000 0.461 282 I N 2.942 123.663 120.570 0.252 0.000 2.509 282 I HA 0.388 4.559 4.170 0.002 0.000 0.293 282 I C -0.845 175.175 176.117 -0.161 0.000 1.020 282 I CA -0.998 60.323 61.300 0.035 0.000 1.088 282 I CB 2.175 40.143 38.000 -0.052 0.000 1.267 282 I HN 0.361 nan 8.210 nan 0.000 0.430 283 Q N 5.599 125.338 119.800 -0.103 0.000 2.616 283 Q HA 0.654 4.995 4.340 0.002 0.000 0.250 283 Q C -1.463 174.475 176.000 -0.104 0.000 0.991 283 Q CA -0.468 55.274 55.803 -0.102 0.000 0.707 283 Q CB 1.634 30.439 28.738 0.111 0.000 1.247 283 Q HN 0.723 nan 8.270 nan 0.000 0.491 284 A N 2.627 125.316 122.820 -0.218 0.000 2.943 284 A HA 0.829 5.150 4.320 0.002 0.000 0.327 284 A C -0.414 177.214 177.584 0.074 0.000 1.141 284 A CA -0.051 51.967 52.037 -0.033 0.000 0.773 284 A CB 0.238 19.236 19.000 -0.003 0.000 1.143 284 A HN 0.729 nan 8.150 nan 0.000 0.463 285 A N 1.342 124.230 122.820 0.112 0.000 2.304 285 A HA 0.661 4.982 4.320 0.002 0.000 0.271 285 A C 0.752 178.448 177.584 0.186 0.000 1.091 285 A CA -0.472 51.658 52.037 0.155 0.000 0.812 285 A CB 0.246 19.339 19.000 0.155 0.000 1.056 285 A HN 0.884 nan 8.150 nan 0.000 0.489 286 R N 0.468 121.059 120.500 0.152 0.000 2.694 286 R HA 0.322 4.663 4.340 0.002 0.000 0.268 286 R C 0.729 177.042 176.300 0.021 0.000 1.061 286 R CA 0.434 56.592 56.100 0.098 0.000 1.133 286 R CB 0.298 30.645 30.300 0.079 0.000 1.020 286 R HN 0.887 nan 8.270 nan 0.000 0.475 287 G N 0.287 108.986 108.800 -0.169 0.000 2.554 287 G HA2 -0.085 3.877 3.960 0.002 0.000 0.238 287 G HA3 -0.085 3.877 3.960 0.002 0.000 0.238 287 G C 0.638 175.397 174.900 -0.235 0.000 1.259 287 G CA -0.194 44.661 45.100 -0.408 0.000 0.843 287 G HN 0.694 nan 8.290 nan 0.000 0.582 288 T N 0.326 114.674 114.554 -0.344 0.000 3.118 288 T HA 0.088 4.439 4.350 0.002 0.000 0.260 288 T C 0.951 175.522 174.700 -0.216 0.000 1.139 288 T CA 1.060 62.972 62.100 -0.313 0.000 1.085 288 T CB -0.594 67.829 68.868 -0.742 0.000 0.934 288 T HN 0.715 nan 8.240 nan 0.000 0.518 289 E N -0.148 119.911 120.200 -0.235 0.000 6.260 289 E HA -0.228 4.123 4.350 0.002 0.000 0.174 289 E C 0.916 177.429 176.600 -0.146 0.000 1.475 289 E CA 1.220 57.518 56.400 -0.170 0.000 2.515 289 E CB -1.336 28.301 29.700 -0.105 0.000 1.897 289 E HN 0.480 nan 8.360 nan 0.000 0.457 290 L N -1.349 119.814 121.223 -0.101 0.000 2.592 290 L HA 0.251 4.592 4.340 0.002 0.000 0.227 290 L C 0.125 176.962 176.870 -0.055 0.000 1.127 290 L CA 0.359 55.151 54.840 -0.079 0.000 0.884 290 L CB -0.069 41.954 42.059 -0.061 0.000 1.065 290 L HN 0.339 nan 8.230 nan 0.000 0.457 291 D N 2.197 122.567 120.400 -0.049 0.000 2.746 291 D HA -0.216 4.425 4.640 0.002 0.000 0.241 291 D C 0.241 176.532 176.300 -0.015 0.000 1.140 291 D CA 1.128 55.113 54.000 -0.024 0.000 0.707 291 D CB -0.880 39.911 40.800 -0.014 0.000 1.034 291 D HN 0.705 nan 8.370 nan 0.000 0.423 292 D N -1.128 119.262 120.400 -0.017 0.000 4.471 292 D HA -0.345 4.296 4.640 0.002 0.000 0.191 292 D C 1.378 177.671 176.300 -0.011 0.000 0.625 292 D CA 2.989 56.982 54.000 -0.011 0.000 1.190 292 D CB -1.341 39.456 40.800 -0.004 0.000 0.677 292 D HN 0.962 nan 8.370 nan 0.000 0.467 293 G N 0.959 109.756 108.800 -0.005 0.000 2.547 293 G HA2 -0.276 3.685 3.960 0.002 0.000 0.271 293 G HA3 -0.276 3.685 3.960 0.002 0.000 0.271 293 G C -0.067 174.831 174.900 -0.003 0.000 1.209 293 G CA 0.417 45.515 45.100 -0.003 0.000 0.959 293 G HN 0.672 nan 8.290 nan 0.000 0.563 294 I N 1.947 122.515 120.570 -0.005 0.000 2.556 294 I HA 0.222 4.393 4.170 0.002 0.000 0.284 294 I C 1.187 177.300 176.117 -0.006 0.000 1.114 294 I CA 0.467 61.764 61.300 -0.004 0.000 1.418 294 I CB 1.089 39.087 38.000 -0.004 0.000 1.394 294 I HN 0.427 nan 8.210 nan 0.000 0.552 295 Q N 5.262 125.059 119.800 -0.004 0.000 2.262 295 Q HA 0.489 4.831 4.340 0.002 0.000 0.272 295 Q C -0.147 175.850 176.000 -0.006 0.000 1.076 295 Q CA -0.187 55.613 55.803 -0.005 0.000 0.905 295 Q CB 0.645 29.381 28.738 -0.003 0.000 1.182 295 Q HN 0.811 nan 8.270 nan 0.000 0.390 296 A N 3.253 126.068 122.820 -0.008 0.000 2.344 296 A HA 0.426 4.748 4.320 0.002 0.000 0.307 296 A C -0.828 176.752 177.584 -0.006 0.000 1.151 296 A CA -0.903 51.129 52.037 -0.007 0.000 0.842 296 A CB 1.030 20.024 19.000 -0.010 0.000 1.350 296 A HN 0.626 nan 8.150 nan 0.000 0.459 297 D N 1.476 121.873 120.400 -0.005 0.000 2.316 297 D HA 0.511 5.152 4.640 0.002 0.000 0.245 297 D C -0.588 175.709 176.300 -0.004 0.000 1.171 297 D CA 0.725 54.722 54.000 -0.004 0.000 0.856 297 D CB 1.101 41.900 40.800 -0.003 0.000 1.090 297 D HN 0.312 nan 8.370 nan 0.000 0.476 298 S N 0.239 115.936 115.700 -0.004 0.000 2.579 298 S HA 0.856 5.327 4.470 0.002 0.000 0.272 298 S C -0.304 174.295 174.600 -0.002 0.000 1.141 298 S CA -0.968 57.229 58.200 -0.004 0.000 0.843 298 S CB 2.560 65.756 63.200 -0.007 0.000 1.122 298 S HN 0.539 nan 8.310 nan 0.000 0.468 299 G N 2.486 111.286 108.800 0.000 0.000 2.715 299 G HA2 0.597 4.558 3.960 0.002 0.000 0.297 299 G HA3 0.597 4.558 3.960 0.002 0.000 0.297 299 G C -3.184 171.719 174.900 0.005 0.000 1.386 299 G CA -0.844 44.257 45.100 0.002 0.000 1.157 299 G HN 0.525 nan 8.290 nan 0.000 0.585 300 P HA 0.521 nan 4.420 nan 0.000 0.271 300 P C -0.242 177.063 177.300 0.009 0.000 1.216 300 P CA -0.171 62.934 63.100 0.009 0.000 0.776 300 P CB 1.539 33.244 31.700 0.008 0.000 0.881 312 D N 1.402 121.809 120.400 0.011 0.000 2.333 312 D HA 0.239 4.880 4.640 0.002 0.000 0.225 312 D C -1.048 175.260 176.300 0.013 0.000 1.345 312 D CA -0.084 53.922 54.000 0.011 0.000 0.971 312 D CB 0.961 41.767 40.800 0.010 0.000 1.451 312 D HN 0.405 nan 8.370 nan 0.000 0.561 313 T N -0.215 114.347 114.554 0.014 0.000 2.773 313 T HA 0.355 4.707 4.350 0.002 0.000 0.278 313 T C 0.516 175.225 174.700 0.014 0.000 1.011 313 T CA -0.516 61.593 62.100 0.015 0.000 1.014 313 T CB 1.705 70.585 68.868 0.019 0.000 1.293 313 T HN -0.011 nan 8.240 nan 0.000 0.554 314 D N 0.308 120.716 120.400 0.014 0.000 2.325 314 D HA 0.330 4.972 4.640 0.002 0.000 0.234 314 D C 0.750 177.058 176.300 0.013 0.000 1.122 314 D CA 0.571 54.578 54.000 0.013 0.000 0.850 314 D CB -0.973 39.834 40.800 0.012 0.000 0.921 314 D HN 1.100 nan 8.370 nan 0.000 0.513 315 A N 1.698 124.527 122.820 0.015 0.000 1.848 315 A HA -0.220 4.101 4.320 0.002 0.000 0.241 315 A C 0.013 177.608 177.584 0.019 0.000 1.341 315 A CA 0.925 52.972 52.037 0.017 0.000 0.706 315 A CB -2.295 16.712 19.000 0.011 0.000 1.189 315 A HN 0.675 nan 8.150 nan 0.000 0.259 316 N N 1.019 119.735 118.700 0.027 0.000 2.805 316 N HA 0.375 5.116 4.740 0.002 0.000 0.216 316 N C -2.644 172.893 175.510 0.045 0.000 1.447 316 N CA -0.912 52.155 53.050 0.027 0.000 0.785 316 N CB 1.170 39.667 38.487 0.016 0.000 1.458 316 N HN 0.422 nan 8.380 nan 0.000 0.547 317 P HA 0.177 nan 4.420 nan 0.000 0.271 317 P C -0.744 176.643 177.300 0.145 0.000 1.226 317 P CA -0.173 63.029 63.100 0.170 0.000 0.765 317 P CB 0.853 32.636 31.700 0.138 0.000 0.835 318 R N 3.801 124.367 120.500 0.109 0.000 2.639 318 R HA 0.219 4.560 4.340 0.002 0.000 0.273 318 R C -1.085 175.121 176.300 -0.157 0.000 1.732 318 R CA -0.450 55.636 56.100 -0.023 0.000 1.586 318 R CB 0.129 30.366 30.300 -0.104 0.000 1.263 318 R HN 0.504 nan 8.270 nan 0.000 0.615 319 Y N 0.874 121.130 120.300 -0.074 0.000 2.747 319 Y HA 0.385 4.936 4.550 0.002 0.000 0.362 319 Y C 1.064 176.902 175.900 -0.104 0.000 1.026 319 Y CA -0.482 57.564 58.100 -0.090 0.000 1.135 319 Y CB 0.936 39.348 38.460 -0.080 0.000 1.175 319 Y HN 0.135 nan 8.280 nan 0.000 0.643 320 K N 0.666 121.049 120.400 -0.030 0.000 2.631 320 K HA 0.221 4.542 4.320 0.002 0.000 0.200 320 K C 0.560 177.071 176.600 -0.148 0.000 1.481 320 K CA -0.262 55.984 56.287 -0.070 0.000 1.087 320 K CB 1.305 33.772 32.500 -0.055 0.000 1.502 320 K HN 0.399 nan 8.250 nan 0.000 0.560 321 I N 3.649 124.101 120.570 -0.198 0.000 3.815 321 I HA -0.174 3.998 4.170 0.002 0.000 0.126 321 I C -2.484 173.460 176.117 -0.289 0.000 1.050 321 I CA -0.502 60.619 61.300 -0.297 0.000 2.736 321 I CB -0.465 37.279 38.000 -0.428 0.000 1.417 321 I HN 0.008 nan 8.210 nan 0.000 0.341 322 P HA -0.082 nan 4.420 nan 0.000 0.265 322 P C -0.262 176.922 177.300 -0.193 0.000 1.167 322 P CA 0.087 63.084 63.100 -0.170 0.000 0.760 322 P CB 0.374 31.994 31.700 -0.133 0.000 0.783 323 V N 4.585 124.431 119.914 -0.114 0.000 2.287 323 V HA 0.043 4.164 4.120 0.002 0.000 0.246 323 V C 0.739 176.832 176.094 -0.003 0.000 1.165 323 V CA 0.365 62.630 62.300 -0.059 0.000 1.088 323 V CB -0.811 30.996 31.823 -0.028 0.000 1.242 323 V HN 0.469 nan 8.190 nan 0.000 0.497 324 E N 2.668 122.867 120.200 -0.002 0.000 2.222 324 E HA 0.663 5.014 4.350 0.002 0.000 0.272 324 E C 0.242 177.042 176.600 0.333 0.000 0.982 324 E CA -0.490 56.001 56.400 0.152 0.000 0.842 324 E CB 2.298 32.099 29.700 0.169 0.000 1.144 324 E HN 0.562 nan 8.360 nan 0.000 0.397 325 A N 1.606 124.605 122.820 0.298 0.000 2.406 325 A HA 0.125 4.446 4.320 0.002 0.000 0.243 325 A C 0.191 177.956 177.584 0.303 0.000 1.082 325 A CA -0.034 52.164 52.037 0.268 0.000 0.786 325 A CB 0.018 19.131 19.000 0.188 0.000 1.029 325 A HN 0.787 nan 8.150 nan 0.000 0.495 326 D N -1.565 118.983 120.400 0.248 0.000 2.911 326 D HA -0.173 4.468 4.640 0.002 0.000 0.227 326 D C -0.741 175.547 176.300 -0.019 0.000 1.164 326 D CA 1.485 55.579 54.000 0.158 0.000 0.782 326 D CB -1.547 39.309 40.800 0.095 0.000 1.094 326 D HN 0.406 nan 8.370 nan 0.000 0.425 327 F N 0.054 120.052 119.950 0.080 0.000 2.508 327 F HA 0.570 5.098 4.527 0.002 0.000 0.325 327 F C 0.312 176.121 175.800 0.016 0.000 1.090 327 F CA -0.914 57.097 58.000 0.019 0.000 0.945 327 F CB 1.931 40.983 39.000 0.086 0.000 1.156 327 F HN -0.143 nan 8.300 nan 0.000 0.463 328 L N 4.494 125.763 121.223 0.077 0.000 2.431 328 L HA 0.592 4.933 4.340 0.002 0.000 0.266 328 L C -2.027 174.763 176.870 -0.133 0.000 0.978 328 L CA -0.527 54.343 54.840 0.049 0.000 0.822 328 L CB 1.810 43.858 42.059 -0.019 0.000 1.310 328 L HN 0.519 nan 8.230 nan 0.000 0.409 329 F N 2.975 122.958 119.950 0.054 0.000 2.529 329 F HA 0.686 5.214 4.527 0.002 0.000 0.320 329 F C 0.357 176.167 175.800 0.016 0.000 1.118 329 F CA -0.547 57.481 58.000 0.046 0.000 0.915 329 F CB 2.313 41.357 39.000 0.072 0.000 1.161 329 F HN 0.591 nan 8.300 nan 0.000 0.445 330 A N 3.768 126.682 122.820 0.156 0.000 2.802 330 A HA 0.414 4.735 4.320 0.002 0.000 0.344 330 A C -1.443 176.275 177.584 0.223 0.000 1.215 330 A CA -0.431 51.733 52.037 0.212 0.000 0.821 330 A CB -0.431 18.720 19.000 0.253 0.000 1.099 330 A HN 0.699 nan 8.150 nan 0.000 0.479 331 Y N 1.277 121.609 120.300 0.053 0.000 2.326 331 Y HA 0.493 5.044 4.550 0.002 0.000 0.333 331 Y C 0.698 176.427 175.900 -0.285 0.000 1.240 331 Y CA 0.654 58.724 58.100 -0.051 0.000 1.365 331 Y CB 1.092 39.539 38.460 -0.022 0.000 1.289 331 Y HN 0.498 nan 8.280 nan 0.000 0.548 332 S N 2.086 117.501 115.700 -0.475 0.000 2.649 332 S HA 0.325 4.796 4.470 0.002 0.000 0.274 332 S C -0.545 173.941 174.600 -0.191 0.000 1.176 332 S CA -0.550 57.389 58.200 -0.436 0.000 0.988 332 S CB 0.975 63.556 63.200 -1.031 0.000 1.071 332 S HN 0.754 nan 8.310 nan 0.000 0.478 333 T N 2.867 117.452 114.554 0.051 0.000 3.129 333 T HA 0.184 4.535 4.350 0.002 0.000 0.267 333 T C 0.067 174.827 174.700 0.101 0.000 1.018 333 T CA 0.007 62.182 62.100 0.126 0.000 0.903 333 T CB 0.084 69.072 68.868 0.200 0.000 1.067 333 T HN 0.506 nan 8.240 nan 0.000 0.549 334 V N 5.513 125.486 119.914 0.100 0.000 2.446 334 V HA 0.174 4.295 4.120 0.002 0.000 0.276 334 V C -1.337 174.822 176.094 0.109 0.000 1.030 334 V CA -1.558 60.850 62.300 0.181 0.000 1.033 334 V CB 0.075 32.095 31.823 0.329 0.000 0.993 334 V HN 0.263 nan 8.190 nan 0.000 0.477 335 P HA 0.468 nan 4.420 nan 0.000 0.329 335 P C 0.139 177.319 177.300 -0.199 0.000 1.319 335 P CA -0.218 62.856 63.100 -0.044 0.000 0.742 335 P CB 0.951 32.584 31.700 -0.111 0.000 1.564 336 G N -0.869 107.720 108.800 -0.352 0.000 2.667 336 G HA2 0.374 4.335 3.960 0.002 0.000 0.244 336 G HA3 0.374 4.335 3.960 0.002 0.000 0.244 336 G C -1.146 173.610 174.900 -0.239 0.000 3.242 336 G CA -0.486 44.410 45.100 -0.341 0.000 0.634 336 G HN 0.587 nan 8.290 nan 0.000 0.410 337 Y N -1.141 119.123 120.300 -0.060 0.000 3.070 337 Y HA 0.263 4.814 4.550 0.002 0.000 0.254 337 Y C 0.119 175.981 175.900 -0.063 0.000 1.070 337 Y CA -2.121 55.913 58.100 -0.110 0.000 1.229 337 Y CB -1.187 37.251 38.460 -0.037 0.000 1.264 337 Y HN 0.486 nan 8.280 nan 0.000 0.639 338 Y N 0.188 120.446 120.300 -0.071 0.000 2.851 338 Y HA 0.773 5.324 4.550 0.002 0.000 0.369 338 Y C -0.293 175.634 175.900 0.044 0.000 1.226 338 Y CA -1.039 57.061 58.100 0.000 0.000 1.949 338 Y CB -0.421 37.986 38.460 -0.088 0.000 2.059 338 Y HN 0.087 nan 8.280 nan 0.000 0.420 339 S N 0.166 115.884 115.700 0.030 0.000 2.549 339 S HA 0.140 4.612 4.470 0.002 0.000 0.280 339 S C -0.124 174.562 174.600 0.144 0.000 1.109 339 S CA -1.141 57.084 58.200 0.041 0.000 0.905 339 S CB 1.152 64.310 63.200 -0.070 0.000 1.081 339 S HN 0.719 nan 8.310 nan 0.000 0.477 340 W N 2.994 124.296 121.300 0.003 0.000 2.376 340 W HA 0.057 4.718 4.660 0.002 0.000 0.324 340 W C 2.216 178.734 176.519 -0.002 0.000 1.191 340 W CA 1.319 58.669 57.345 0.009 0.000 1.282 340 W CB -0.224 29.241 29.460 0.009 0.000 1.185 340 W HN 0.733 nan 8.180 nan 0.000 0.458 341 R N 0.731 121.177 120.500 -0.090 0.000 2.276 341 R HA 0.016 4.358 4.340 0.002 0.000 0.203 341 R C 0.217 176.415 176.300 -0.171 0.000 1.017 341 R CA 1.122 57.020 56.100 -0.336 0.000 1.010 341 R CB -0.326 29.879 30.300 -0.159 0.000 0.900 341 R HN 0.115 nan 8.270 nan 0.000 0.469 342 S N 0.658 116.311 115.700 -0.078 0.000 3.625 342 S HA -0.065 4.406 4.470 0.002 0.000 0.426 342 S C -1.671 172.889 174.600 -0.066 0.000 0.884 342 S CA 0.399 58.558 58.200 -0.068 0.000 1.322 342 S CB -0.339 62.817 63.200 -0.074 0.000 0.905 342 S HN 0.510 nan 8.310 nan 0.000 0.586 343 P HA 0.140 nan 4.420 nan 0.000 0.229 343 P C 0.796 178.065 177.300 -0.051 0.000 1.160 343 P CA 1.243 64.317 63.100 -0.042 0.000 0.777 343 P CB -0.334 31.353 31.700 -0.021 0.000 0.814 344 G N 1.414 110.171 108.800 -0.072 0.000 3.429 344 G HA2 -0.209 3.752 3.960 0.002 0.000 0.605 344 G HA3 -0.209 3.752 3.960 0.002 0.000 0.605 344 G C 0.034 174.891 174.900 -0.073 0.000 0.973 344 G CA -0.300 44.755 45.100 -0.075 0.000 0.774 344 G HN 0.348 nan 8.290 nan 0.000 0.422 345 R N 1.580 122.018 120.500 -0.104 0.000 2.508 345 R HA 0.535 4.876 4.340 0.002 0.000 0.300 345 R C 1.399 177.665 176.300 -0.056 0.000 0.970 345 R CA 1.392 57.447 56.100 -0.075 0.000 1.102 345 R CB -0.087 30.156 30.300 -0.094 0.000 1.246 345 R HN 2.560 nan 8.270 nan 0.000 0.539 346 G N 0.055 108.816 108.800 -0.065 0.000 2.712 346 G HA2 -0.226 3.735 3.960 0.002 0.000 0.686 346 G HA3 -0.226 3.735 3.960 0.002 0.000 0.686 346 G C -0.555 174.307 174.900 -0.064 0.000 1.321 346 G CA -0.296 44.784 45.100 -0.034 0.000 0.813 346 G HN 0.450 nan 8.290 nan 0.000 0.599 347 S N 0.488 116.182 115.700 -0.011 0.000 2.584 347 S HA 0.495 4.966 4.470 0.002 0.000 0.273 347 S C 1.233 175.911 174.600 0.131 0.000 1.311 347 S CA 0.266 58.462 58.200 -0.006 0.000 1.034 347 S CB 1.115 64.371 63.200 0.093 0.000 0.939 347 S HN 0.791 nan 8.310 nan 0.000 0.513 348 W N 1.380 122.708 121.300 0.046 0.000 2.335 348 W HA -0.107 4.554 4.660 0.002 0.000 0.311 348 W C 1.975 178.604 176.519 0.183 0.000 1.213 348 W CA 0.387 57.746 57.345 0.023 0.000 1.274 348 W CB -1.380 28.005 29.460 -0.126 0.000 1.148 348 W HN 0.905 nan 8.180 nan 0.000 0.498 349 F N 0.877 121.025 119.950 0.330 0.000 2.025 349 F HA -0.276 4.252 4.527 0.002 0.000 0.297 349 F C 2.316 178.233 175.800 0.196 0.000 1.132 349 F CA 2.199 60.349 58.000 0.250 0.000 1.191 349 F CB -1.101 38.025 39.000 0.210 0.000 0.963 349 F HN -0.326 nan 8.300 nan 0.000 0.481 350 V N 0.808 120.792 119.914 0.116 0.000 2.231 350 V HA -0.380 3.742 4.120 0.002 0.000 0.248 350 V C 2.585 178.650 176.094 -0.049 0.000 1.054 350 V CA 2.284 64.543 62.300 -0.068 0.000 1.015 350 V CB -0.898 30.955 31.823 0.050 0.000 0.638 350 V HN 0.404 nan 8.190 nan 0.000 0.444 351 Q N -0.144 119.693 119.800 0.062 0.000 2.077 351 Q HA -0.226 4.115 4.340 0.002 0.000 0.206 351 Q C 2.372 178.408 176.000 0.059 0.000 0.989 351 Q CA 2.278 58.127 55.803 0.077 0.000 0.853 351 Q CB -1.026 27.800 28.738 0.147 0.000 0.907 351 Q HN 0.686 nan 8.270 nan 0.000 0.418 352 A N 0.802 123.671 122.820 0.081 0.000 1.873 352 A HA -0.145 4.176 4.320 0.002 0.000 0.215 352 A C 2.131 179.700 177.584 -0.025 0.000 1.186 352 A CA 1.450 53.526 52.037 0.065 0.000 0.616 352 A CB -0.735 18.345 19.000 0.133 0.000 0.823 352 A HN 0.346 nan 8.150 nan 0.000 0.442 353 L N -0.179 120.942 121.223 -0.170 0.000 2.079 353 L HA -0.170 4.172 4.340 0.002 0.000 0.210 353 L C 2.335 179.138 176.870 -0.111 0.000 1.081 353 L CA 2.046 56.761 54.840 -0.208 0.000 0.752 353 L CB -0.999 40.765 42.059 -0.492 0.000 0.896 353 L HN 0.468 nan 8.230 nan 0.000 0.433 354 C N -1.634 117.614 119.300 -0.086 0.000 2.543 354 C HA -0.071 4.390 4.460 0.002 0.000 0.281 354 C C 3.098 178.069 174.990 -0.032 0.000 1.276 354 C CA 0.967 59.953 59.018 -0.054 0.000 1.700 354 C CB -0.687 27.038 27.740 -0.026 0.000 2.093 354 C HN 0.736 nan 8.230 nan 0.000 0.488 355 S N 0.715 116.413 115.700 -0.002 0.000 2.372 355 S HA -0.198 4.273 4.470 0.002 0.000 0.227 355 S C 1.605 176.220 174.600 0.024 0.000 1.044 355 S CA 2.070 60.279 58.200 0.016 0.000 1.050 355 S CB -0.432 62.792 63.200 0.040 0.000 0.901 355 S HN 0.549 nan 8.310 nan 0.000 0.447 356 I N 0.486 121.080 120.570 0.040 0.000 2.286 356 I HA -0.093 4.078 4.170 0.002 0.000 0.245 356 I C 2.281 178.447 176.117 0.082 0.000 1.104 356 I CA 0.616 61.970 61.300 0.091 0.000 1.397 356 I CB -0.306 37.748 38.000 0.090 0.000 1.072 356 I HN 0.295 nan 8.210 nan 0.000 0.417 357 L N 0.779 122.009 121.223 0.013 0.000 2.083 357 L HA -0.160 4.181 4.340 0.002 0.000 0.209 357 L C 1.813 178.650 176.870 -0.056 0.000 1.083 357 L CA 1.768 56.587 54.840 -0.034 0.000 0.752 357 L CB -0.641 41.317 42.059 -0.169 0.000 0.899 357 L HN 0.219 nan 8.230 nan 0.000 0.433 358 E N -0.604 119.558 120.200 -0.064 0.000 2.452 358 E HA -0.013 4.339 4.350 0.002 0.000 0.293 358 E C 0.833 177.393 176.600 -0.066 0.000 1.535 358 E CA 0.104 56.462 56.400 -0.070 0.000 1.816 358 E CB -0.033 29.628 29.700 -0.065 0.000 1.494 358 E HN 0.519 nan 8.360 nan 0.000 0.464 359 E N -0.569 119.582 120.200 -0.081 0.000 2.267 359 E HA -0.012 4.339 4.350 0.002 0.000 0.186 359 E C 0.328 176.673 176.600 -0.425 0.000 0.954 359 E CA 0.006 56.282 56.400 -0.207 0.000 1.414 359 E CB 0.384 29.981 29.700 -0.173 0.000 2.698 359 E HN 0.297 nan 8.360 nan 0.000 0.927 360 H N -1.616 117.472 119.070 0.031 0.000 3.650 360 H HA 0.230 4.787 4.556 0.002 0.000 0.260 360 H C 1.272 176.652 175.328 0.088 0.000 1.194 360 H CA 0.674 56.756 56.048 0.057 0.000 1.135 360 H CB 1.273 31.066 29.762 0.051 0.000 1.612 360 H HN 0.184 nan 8.280 nan 0.000 0.703 361 G N 0.857 109.751 108.800 0.157 0.000 2.625 361 G HA2 -0.163 3.799 3.960 0.002 0.000 0.214 361 G HA3 -0.163 3.799 3.960 0.002 0.000 0.214 361 G C 1.364 176.426 174.900 0.270 0.000 1.132 361 G CA 0.413 45.639 45.100 0.210 0.000 0.782 361 G HN 0.243 nan 8.290 nan 0.000 0.538 362 K N -0.096 120.420 120.400 0.193 0.000 2.412 362 K HA 0.103 4.424 4.320 0.002 0.000 0.202 362 K C 1.012 177.737 176.600 0.209 0.000 1.102 362 K CA 0.631 57.030 56.287 0.187 0.000 1.027 362 K CB 0.625 33.184 32.500 0.097 0.000 0.931 362 K HN 0.336 nan 8.250 nan 0.000 0.557 363 D N -0.122 120.421 120.400 0.238 0.000 2.473 363 D HA 0.037 4.679 4.640 0.002 0.000 0.230 363 D C 0.359 176.889 176.300 0.383 0.000 1.097 363 D CA -0.081 54.074 54.000 0.259 0.000 0.861 363 D CB 0.339 41.262 40.800 0.206 0.000 1.114 363 D HN -0.079 nan 8.370 nan 0.000 0.500 364 L N 1.514 122.927 121.223 0.317 0.000 2.344 364 L HA 0.307 4.648 4.340 0.002 0.000 0.272 364 L C 0.368 177.151 176.870 -0.145 0.000 1.035 364 L CA -0.824 54.117 54.840 0.168 0.000 0.807 364 L CB 1.625 43.720 42.059 0.060 0.000 1.237 364 L HN -0.097 nan 8.230 nan 0.000 0.442 365 E N 0.974 120.880 120.200 -0.490 0.000 2.343 365 E HA 0.034 4.385 4.350 0.002 0.000 0.269 365 E C 1.086 177.432 176.600 -0.422 0.000 1.047 365 E CA -0.236 55.570 56.400 -0.990 0.000 0.874 365 E CB 1.168 30.365 29.700 -0.839 0.000 1.033 365 E HN 0.517 nan 8.360 nan 0.000 0.409 366 I N 4.183 124.510 120.570 -0.406 0.000 2.113 366 I HA -0.373 3.799 4.170 0.002 0.000 0.242 366 I C 2.009 178.097 176.117 -0.048 0.000 1.057 366 I CA 1.693 62.895 61.300 -0.164 0.000 1.314 366 I CB -0.129 37.783 38.000 -0.145 0.000 1.022 366 I HN 0.609 nan 8.210 nan 0.000 0.408 367 M N -0.499 119.062 119.600 -0.065 0.000 2.149 367 M HA -0.251 4.230 4.480 0.002 0.000 0.261 367 M C 2.235 178.532 176.300 -0.005 0.000 1.064 367 M CA 1.708 57.003 55.300 -0.009 0.000 1.102 367 M CB -1.241 31.353 32.600 -0.009 0.000 1.369 367 M HN 0.440 nan 8.290 nan 0.000 0.408 368 Q N -0.201 119.572 119.800 -0.045 0.000 2.020 368 Q HA -0.144 4.198 4.340 0.002 0.000 0.202 368 Q C 2.123 178.118 176.000 -0.009 0.000 0.982 368 Q CA 1.426 57.208 55.803 -0.035 0.000 0.838 368 Q CB -0.211 28.490 28.738 -0.063 0.000 0.899 368 Q HN 0.486 nan 8.270 nan 0.000 0.423 369 I N 0.848 121.422 120.570 0.007 0.000 2.099 369 I HA -0.338 3.833 4.170 0.002 0.000 0.239 369 I C 2.345 178.515 176.117 0.089 0.000 1.066 369 I CA 1.284 62.616 61.300 0.054 0.000 1.324 369 I CB -0.474 37.585 38.000 0.099 0.000 1.037 369 I HN 0.209 nan 8.210 nan 0.000 0.401 370 L N 0.143 121.439 121.223 0.122 0.000 2.043 370 L HA -0.265 4.076 4.340 0.002 0.000 0.212 370 L C 2.676 179.633 176.870 0.145 0.000 1.075 370 L CA 1.839 56.781 54.840 0.171 0.000 0.752 370 L CB -1.143 41.024 42.059 0.180 0.000 0.891 370 L HN 0.371 nan 8.230 nan 0.000 0.432 371 T N -0.803 113.807 114.554 0.093 0.000 2.708 371 T HA -0.176 4.175 4.350 0.002 0.000 0.266 371 T C 1.982 176.726 174.700 0.073 0.000 1.037 371 T CA 1.182 63.328 62.100 0.076 0.000 1.146 371 T CB -0.190 68.703 68.868 0.042 0.000 0.865 371 T HN 0.327 nan 8.240 nan 0.000 0.435 372 R N 0.485 121.016 120.500 0.052 0.000 2.096 372 R HA -0.031 4.310 4.340 0.002 0.000 0.235 372 R C 2.493 178.839 176.300 0.075 0.000 1.127 372 R CA 0.908 57.033 56.100 0.041 0.000 0.968 372 R CB -0.787 29.520 30.300 0.012 0.000 0.861 372 R HN 0.257 nan 8.270 nan 0.000 0.440 373 V N 1.915 121.894 119.914 0.109 0.000 2.343 373 V HA -0.259 3.863 4.120 0.002 0.000 0.247 373 V C 1.634 177.852 176.094 0.206 0.000 1.051 373 V CA 1.858 64.248 62.300 0.149 0.000 1.036 373 V CB -0.568 31.354 31.823 0.165 0.000 0.654 373 V HN 0.319 nan 8.190 nan 0.000 0.451 374 N N 0.479 119.299 118.700 0.200 0.000 2.043 374 N HA -0.192 4.549 4.740 0.002 0.000 0.193 374 N C 1.670 177.262 175.510 0.138 0.000 1.037 374 N CA 1.886 55.050 53.050 0.190 0.000 0.851 374 N CB -0.596 37.979 38.487 0.147 0.000 1.027 374 N HN 0.607 nan 8.380 nan 0.000 0.422 375 D N 0.075 120.529 120.400 0.090 0.000 2.144 375 D HA -0.126 4.516 4.640 0.002 0.000 0.199 375 D C 2.019 178.335 176.300 0.027 0.000 0.984 375 D CA 0.868 54.897 54.000 0.049 0.000 0.834 375 D CB 0.079 40.894 40.800 0.024 0.000 0.955 375 D HN 0.064 nan 8.370 nan 0.000 0.465 376 R N -0.147 120.377 120.500 0.041 0.000 2.082 376 R HA -0.106 4.236 4.340 0.002 0.000 0.234 376 R C 2.274 178.571 176.300 -0.005 0.000 1.136 376 R CA 1.687 57.785 56.100 -0.005 0.000 0.935 376 R CB -0.835 29.500 30.300 0.059 0.000 0.842 376 R HN 0.110 nan 8.270 nan 0.000 0.430 377 V N 1.150 121.174 119.914 0.183 0.000 2.392 377 V HA -0.199 3.922 4.120 0.002 0.000 0.249 377 V C 1.789 178.029 176.094 0.244 0.000 1.059 377 V CA 1.723 64.219 62.300 0.328 0.000 1.051 377 V CB -0.971 31.109 31.823 0.428 0.000 0.658 377 V HN 0.564 nan 8.190 nan 0.000 0.455 378 A N -1.076 121.846 122.820 0.170 0.000 2.028 378 A HA -0.145 4.176 4.320 0.002 0.000 0.207 378 A C 1.268 178.894 177.584 0.070 0.000 1.396 378 A CA 0.635 52.770 52.037 0.164 0.000 1.257 378 A CB -1.205 17.849 19.000 0.089 0.000 0.752 378 A HN 0.769 nan 8.150 nan 0.000 0.549 379 H N -2.656 116.177 119.070 -0.396 0.000 4.888 379 H HA -0.259 4.298 4.556 0.002 0.000 0.143 379 H C -0.394 174.523 175.328 -0.684 0.000 0.729 379 H CA 2.193 57.742 56.048 -0.831 0.000 1.198 379 H CB -1.176 27.437 29.762 -1.914 0.000 0.904 379 H HN 0.673 nan 8.280 nan 0.000 0.432 380 F N 1.942 121.827 119.950 -0.109 0.000 2.443 380 F HA 0.462 4.990 4.527 0.002 0.000 0.335 380 F C 1.022 176.810 175.800 -0.020 0.000 1.104 380 F CA -0.343 57.648 58.000 -0.015 0.000 1.013 380 F CB 1.386 40.405 39.000 0.032 0.000 1.136 380 F HN 0.095 nan 8.300 nan 0.000 0.470 381 H N 0.521 119.594 119.070 0.004 0.000 3.068 381 H HA 0.502 5.059 4.556 0.002 0.000 0.342 381 H C -1.721 173.623 175.328 0.026 0.000 1.284 381 H CA -1.137 54.916 56.048 0.009 0.000 1.181 381 H CB 1.316 31.098 29.762 0.034 0.000 1.898 381 H HN 0.435 nan 8.280 nan 0.000 0.540 382 E N 1.143 121.362 120.200 0.032 0.000 2.263 382 E HA 0.282 4.634 4.350 0.002 0.000 0.264 382 E C -0.226 176.486 176.600 0.187 0.000 0.923 382 E CA -1.183 55.239 56.400 0.036 0.000 0.802 382 E CB 2.254 31.991 29.700 0.061 0.000 1.228 382 E HN 0.373 nan 8.360 nan 0.000 0.417 383 K N 1.914 122.382 120.400 0.114 0.000 2.382 383 K HA 0.044 4.365 4.320 0.002 0.000 0.275 383 K C 0.429 177.040 176.600 0.018 0.000 1.009 383 K CA -0.258 56.075 56.287 0.076 0.000 0.970 383 K CB 0.289 32.795 32.500 0.011 0.000 0.934 383 K HN 0.371 nan 8.250 nan 0.000 0.479 384 K N 3.260 123.563 120.400 -0.161 0.000 2.448 384 K HA -0.004 4.317 4.320 0.002 0.000 0.278 384 K C -0.116 175.935 176.600 -0.914 0.000 1.009 384 K CA 0.205 56.016 56.287 -0.793 0.000 0.995 384 K CB 0.581 32.858 32.500 -0.372 0.000 0.917 384 K HN 0.327 nan 8.250 nan 0.000 0.481 385 Q N 1.628 120.434 119.800 -1.658 0.000 2.445 385 Q HA 0.648 4.990 4.340 0.002 0.000 0.281 385 Q C -0.711 175.085 176.000 -0.341 0.000 1.101 385 Q CA -1.117 54.321 55.803 -0.609 0.000 0.833 385 Q CB 1.874 30.530 28.738 -0.136 0.000 1.416 385 Q HN 0.721 nan 8.270 nan 0.000 0.451 386 I N 0.591 121.118 120.570 -0.070 0.000 2.735 386 I HA 0.295 4.466 4.170 0.002 0.000 0.287 386 I C -2.812 173.339 176.117 0.056 0.000 1.452 386 I CA -1.440 59.878 61.300 0.031 0.000 1.061 386 I CB 2.044 40.039 38.000 -0.008 0.000 1.383 386 I HN 0.354 nan 8.210 nan 0.000 0.425 387 P HA 0.243 nan 4.420 nan 0.000 0.270 387 P C -1.295 176.046 177.300 0.067 0.000 1.223 387 P CA -0.282 62.834 63.100 0.027 0.000 0.785 387 P CB 0.420 32.200 31.700 0.134 0.000 0.923 388 C N 2.345 121.686 119.300 0.068 0.000 2.441 388 C HA 0.595 5.056 4.460 0.002 0.000 0.318 388 C C -0.819 174.245 174.990 0.123 0.000 1.222 388 C CA -0.373 58.695 59.018 0.083 0.000 1.474 388 C CB 0.354 28.125 27.740 0.051 0.000 2.125 388 C HN 0.319 nan 8.230 nan 0.000 0.479 389 V N 7.111 127.093 119.914 0.113 0.000 2.409 389 V HA 0.590 4.711 4.120 0.002 0.000 0.291 389 V C 0.122 176.284 176.094 0.113 0.000 1.020 389 V CA -0.203 62.177 62.300 0.133 0.000 0.848 389 V CB 1.351 33.251 31.823 0.128 0.000 0.990 389 V HN 0.831 nan 8.190 nan 0.000 0.430 393 M N 4.269 123.995 119.600 0.210 0.000 2.475 393 M HA 0.451 4.932 4.480 0.002 0.000 0.283 393 M C -0.456 175.972 176.300 0.212 0.000 1.165 393 M CA -0.026 55.395 55.300 0.203 0.000 0.976 393 M CB 0.201 32.953 32.600 0.253 0.000 1.428 393 M HN 0.539 nan 8.290 nan 0.000 0.495 394 L N 0.480 121.830 121.223 0.212 0.000 2.483 394 L HA 0.118 4.460 4.340 0.002 0.000 0.276 394 L C 1.491 178.483 176.870 0.202 0.000 1.213 394 L CA 0.942 55.953 54.840 0.285 0.000 0.843 394 L CB 0.395 42.636 42.059 0.304 0.000 1.107 394 L HN 0.482 nan 8.230 nan 0.000 0.487 395 T N -1.921 112.734 114.554 0.168 0.000 3.084 395 T HA 0.369 4.720 4.350 0.002 0.000 0.270 395 T C 0.519 175.087 174.700 -0.221 0.000 1.008 395 T CA -0.341 61.751 62.100 -0.012 0.000 0.900 395 T CB 0.332 69.202 68.868 0.005 0.000 1.084 395 T HN 0.324 nan 8.240 nan 0.000 0.538 396 K N 0.785 120.926 120.400 -0.431 0.000 2.507 396 K HA 0.483 4.805 4.320 0.002 0.000 0.284 396 K C -1.137 175.369 176.600 -0.157 0.000 1.038 396 K CA -0.631 55.355 56.287 -0.502 0.000 0.903 396 K CB 1.610 33.412 32.500 -1.164 0.000 1.531 396 K HN 0.162 nan 8.250 nan 0.000 0.430 397 E N 0.924 121.117 120.200 -0.012 0.000 2.283 397 E HA 0.238 4.589 4.350 0.002 0.000 0.278 397 E C -0.752 175.964 176.600 0.193 0.000 1.027 397 E CA -0.681 55.776 56.400 0.095 0.000 0.843 397 E CB 0.904 30.698 29.700 0.158 0.000 1.062 397 E HN 0.135 nan 8.360 nan 0.000 0.401 398 L N 4.652 125.896 121.223 0.035 0.000 2.272 398 L HA 0.358 4.699 4.340 0.002 0.000 0.289 398 L C -1.783 174.841 176.870 -0.411 0.000 1.032 398 L CA -0.355 54.443 54.840 -0.070 0.000 0.810 398 L CB 0.300 42.253 42.059 -0.177 0.000 1.205 398 L HN 0.428 nan 8.230 nan 0.000 0.422 399 Y N 4.824 124.990 120.300 -0.223 0.000 2.346 399 Y HA 0.366 4.918 4.550 0.002 0.000 0.332 399 Y C -0.286 175.477 175.900 -0.228 0.000 0.985 399 Y CA -0.428 57.536 58.100 -0.228 0.000 1.112 399 Y CB 1.504 39.932 38.460 -0.052 0.000 1.170 399 Y HN 0.474 nan 8.280 nan 0.000 0.447 400 F N 1.457 121.514 119.950 0.179 0.000 2.811 400 F HA 0.274 4.803 4.527 0.003 0.000 0.292 400 F C 0.454 176.295 175.800 0.068 0.000 1.240 400 F CA 0.079 58.125 58.000 0.077 0.000 1.422 400 F CB -0.526 38.487 39.000 0.021 0.000 1.045 400 F HN 0.194 nan 8.300 nan 0.000 0.512 401 S N -2.407 113.425 115.700 0.220 0.000 2.671 401 S HA 0.337 4.808 4.470 0.002 0.000 0.277 401 S C -0.989 173.662 174.600 0.085 0.000 1.165 401 S CA -0.799 57.480 58.200 0.132 0.000 0.822 401 S CB 1.483 64.749 63.200 0.110 0.000 1.150 401 S HN 0.317 nan 8.310 nan 0.000 0.479 402 H N 0.000 119.067 119.070 -0.006 0.000 2.539 402 H HA 0.000 4.557 4.556 0.002 0.000 0.296 402 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 402 H CB 0.000 29.759 29.762 -0.004 0.000 1.292 402 H HN 0.000 nan 8.280 nan 0.000 0.496