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_B 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 0.000 174.601 174.600 0.001 0.000 1.055 140 S CA 0.000 58.200 58.200 0.000 0.000 1.107 140 S CB 0.000 63.200 63.200 0.001 0.000 0.593 141 I N 0.501 121.072 120.570 0.002 0.000 5.362 141 I HA 0.437 4.607 4.170 -0.000 0.000 0.359 141 I C -0.834 175.286 176.117 0.005 0.000 1.172 141 I CA -0.017 61.285 61.300 0.003 0.000 1.577 141 I CB 0.402 38.404 38.000 0.003 0.000 1.845 141 I HN 0.708 nan 8.210 nan 0.000 0.632 142 K N 1.199 121.602 120.400 0.006 0.000 2.553 142 K HA 0.466 4.786 4.320 -0.000 0.000 0.250 142 K C -1.558 175.046 176.600 0.006 0.000 0.953 142 K CA -0.329 55.962 56.287 0.008 0.000 0.800 142 K CB 1.972 34.480 32.500 0.014 0.000 1.243 142 K HN -0.071 nan 8.250 nan 0.000 0.435 143 T N 3.127 117.683 114.554 0.003 0.000 2.991 143 T HA 0.295 4.645 4.350 -0.000 0.000 0.347 143 T C -0.160 174.537 174.700 -0.006 0.000 1.122 143 T CA -0.428 61.671 62.100 -0.001 0.000 1.062 143 T CB 1.347 70.213 68.868 -0.003 0.000 1.043 143 T HN 0.699 nan 8.240 nan 0.000 0.491 144 T N 1.164 115.715 114.554 -0.005 0.000 3.200 144 T HA 0.177 4.527 4.350 -0.000 0.000 0.259 144 T C 0.152 174.844 174.700 -0.015 0.000 0.855 144 T CA -0.642 61.450 62.100 -0.013 0.000 0.865 144 T CB 0.269 69.133 68.868 -0.006 0.000 1.270 144 T HN 0.584 nan 8.240 nan 0.000 0.563 145 R N 1.886 122.387 120.500 0.000 0.000 2.331 145 R HA -0.131 4.209 4.340 -0.000 0.000 0.335 145 R C -1.612 174.692 176.300 0.007 0.000 1.089 145 R CA 0.594 56.698 56.100 0.007 0.000 0.921 145 R CB -1.285 29.011 30.300 -0.006 0.000 2.657 145 R HN 0.382 nan 8.270 nan 0.000 0.496 146 D N 0.184 120.598 120.400 0.024 0.000 2.540 146 D HA 0.048 4.687 4.640 -0.000 0.000 0.229 146 D C 0.203 176.513 176.300 0.017 0.000 1.250 146 D CA -0.410 53.596 54.000 0.010 0.000 0.817 146 D CB 0.438 41.239 40.800 0.002 0.000 1.060 146 D HN 0.277 nan 8.370 nan 0.000 0.508 147 R N 1.288 121.825 120.500 0.062 0.000 2.404 147 R HA 0.095 4.435 4.340 -0.000 0.000 0.315 147 R C 0.573 176.900 176.300 0.046 0.000 1.032 147 R CA 0.056 56.221 56.100 0.110 0.000 0.992 147 R CB 0.543 30.935 30.300 0.153 0.000 0.959 147 R HN -0.082 nan 8.270 nan 0.000 0.428 148 V N 5.208 125.119 119.914 -0.005 0.000 2.379 148 V HA 0.038 4.158 4.120 -0.000 0.000 0.243 148 V C -1.247 174.855 176.094 0.013 0.000 1.035 148 V CA 0.736 63.024 62.300 -0.020 0.000 1.035 148 V CB -0.777 31.002 31.823 -0.073 0.000 0.673 148 V HN 0.815 nan 8.190 nan 0.000 0.457 149 P HA 0.150 nan 4.420 nan 0.000 0.293 149 P C -0.094 177.161 177.300 -0.073 0.000 1.313 149 P CA 0.263 63.416 63.100 0.089 0.000 0.787 149 P CB 1.330 33.225 31.700 0.324 0.000 0.910 150 T N 2.359 116.694 114.554 -0.365 0.000 3.535 150 T HA 0.100 4.449 4.350 -0.000 0.000 0.238 150 T C -0.282 174.138 174.700 -0.466 0.000 0.909 150 T CA -0.009 61.879 62.100 -0.353 0.000 0.928 150 T CB -1.251 67.414 68.868 -0.339 0.000 1.134 150 T HN 0.245 nan 8.240 nan 0.000 0.627 151 Y N 0.758 121.050 120.300 -0.013 0.000 2.681 151 Y HA 0.443 4.993 4.550 -0.001 0.000 0.267 151 Y C 0.905 176.776 175.900 -0.048 0.000 1.166 151 Y CA -0.926 57.152 58.100 -0.036 0.000 1.209 151 Y CB 0.304 38.753 38.460 -0.018 0.000 1.161 151 Y HN 0.381 nan 8.280 nan 0.000 0.534 152 Q N -0.868 118.969 119.800 0.062 0.000 2.377 152 Q HA 0.347 4.687 4.340 -0.000 0.000 0.271 152 Q C -1.360 174.669 176.000 0.049 0.000 1.077 152 Q CA -1.268 54.584 55.803 0.083 0.000 0.820 152 Q CB 1.951 30.786 28.738 0.162 0.000 1.347 152 Q HN 0.153 nan 8.270 nan 0.000 0.444 153 Y N 1.576 121.938 120.300 0.103 0.000 2.526 153 Y HA -0.029 4.521 4.550 -0.000 0.000 0.330 153 Y C 0.666 176.636 175.900 0.116 0.000 1.156 153 Y CA -0.082 58.072 58.100 0.091 0.000 1.419 153 Y CB 0.225 38.721 38.460 0.060 0.000 1.250 153 Y HN 0.581 nan 8.280 nan 0.000 0.540 154 N N 3.949 122.839 118.700 0.318 0.000 2.434 154 N HA 0.002 4.741 4.740 -0.000 0.000 0.268 154 N C -1.063 174.681 175.510 0.389 0.000 1.256 154 N CA 0.049 53.267 53.050 0.279 0.000 0.914 154 N CB 0.250 38.883 38.487 0.243 0.000 1.088 154 N HN 0.346 nan 8.380 nan 0.000 0.478 155 M N 4.999 124.777 119.600 0.296 0.000 2.055 155 M HA 0.386 4.866 4.480 -0.000 0.000 0.347 155 M C -0.963 175.556 176.300 0.366 0.000 1.123 155 M CA -0.092 55.398 55.300 0.317 0.000 1.035 155 M CB -1.023 31.692 32.600 0.191 0.000 1.484 155 M HN 0.645 nan 8.290 nan 0.000 0.428 162 L N 0.028 121.185 121.223 -0.110 0.000 2.577 162 L HA 0.497 4.837 4.340 -0.000 0.000 0.225 162 L C 0.698 177.406 176.870 -0.269 0.000 1.053 162 L CA 1.180 55.853 54.840 -0.277 0.000 0.866 162 L CB 1.231 42.939 42.059 -0.585 0.000 1.132 162 L HN 0.232 nan 8.230 nan 0.000 0.486 163 G N 0.657 109.397 108.800 -0.100 0.000 2.347 163 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.477 163 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.477 163 G C -1.653 173.458 174.900 0.351 0.000 1.349 163 G CA -0.725 44.467 45.100 0.153 0.000 1.000 163 G HN -0.009 nan 8.290 nan 0.000 0.605 164 K N -1.200 119.466 120.400 0.443 0.000 2.144 164 K HA 0.645 4.965 4.320 -0.000 0.000 0.270 164 K C -0.386 176.334 176.600 0.200 0.000 1.005 164 K CA -0.313 56.203 56.287 0.383 0.000 0.932 164 K CB 1.375 34.153 32.500 0.463 0.000 1.021 164 K HN 1.092 nan 8.250 nan 0.000 0.462 165 C N 7.031 126.361 119.300 0.050 0.000 2.455 165 C HA 0.515 4.975 4.460 -0.000 0.000 0.321 165 C C -0.720 174.156 174.990 -0.190 0.000 1.102 165 C CA -0.858 57.971 59.018 -0.315 0.000 1.413 165 C CB -1.095 26.373 27.740 -0.453 0.000 1.952 165 C HN 0.797 nan 8.230 nan 0.000 0.428 166 I N 6.474 126.928 120.570 -0.193 0.000 2.371 166 I HA 0.359 4.528 4.170 -0.000 0.000 0.290 166 I C 0.017 176.101 176.117 -0.055 0.000 1.028 166 I CA 0.161 61.478 61.300 0.028 0.000 1.345 166 I CB 0.926 39.038 38.000 0.188 0.000 1.407 166 I HN 0.507 nan 8.210 nan 0.000 0.501 167 I N 7.641 128.227 120.570 0.027 0.000 2.382 167 I HA 0.367 4.536 4.170 -0.000 0.000 0.286 167 I C -0.284 175.901 176.117 0.114 0.000 1.002 167 I CA -0.444 60.846 61.300 -0.017 0.000 1.135 167 I CB 1.559 39.513 38.000 -0.077 0.000 1.288 167 I HN 0.419 nan 8.210 nan 0.000 0.448 168 I N 6.012 126.639 120.570 0.095 0.000 2.306 168 I HA 0.181 4.351 4.170 -0.000 0.000 0.288 168 I C -0.070 176.089 176.117 0.070 0.000 1.036 168 I CA -0.312 61.062 61.300 0.123 0.000 1.221 168 I CB 0.882 38.935 38.000 0.089 0.000 1.385 168 I HN 0.491 nan 8.210 nan 0.000 0.472 169 N N 6.241 124.974 118.700 0.056 0.000 2.589 169 N HA 0.205 4.945 4.740 -0.000 0.000 0.232 169 N C -0.986 174.515 175.510 -0.015 0.000 1.015 169 N CA -0.399 52.662 53.050 0.018 0.000 0.931 169 N CB 0.396 38.883 38.487 -0.001 0.000 1.150 169 N HN 0.342 nan 8.380 nan 0.000 0.512 170 N N 2.480 121.170 118.700 -0.016 0.000 2.439 170 N HA 0.132 4.872 4.740 -0.000 0.000 0.249 170 N C 0.510 175.933 175.510 -0.145 0.000 1.003 170 N CA -0.139 52.825 53.050 -0.143 0.000 0.942 170 N CB 1.816 40.244 38.487 -0.098 0.000 1.115 170 N HN 0.621 nan 8.380 nan 0.000 0.505 171 K N 1.638 121.891 120.400 -0.245 0.000 2.387 171 K HA 0.210 4.529 4.320 -0.000 0.000 0.197 171 K C -0.489 176.054 176.600 -0.096 0.000 1.127 171 K CA 0.262 56.502 56.287 -0.078 0.000 0.950 171 K CB 0.517 32.991 32.500 -0.043 0.000 1.017 171 K HN 0.329 nan 8.250 nan 0.000 0.519 172 N N 0.726 119.189 118.700 -0.393 0.000 2.372 172 N HA 0.271 5.011 4.740 -0.000 0.000 0.285 172 N C -1.416 173.760 175.510 -0.557 0.000 1.008 172 N CA -0.311 52.591 53.050 -0.247 0.000 0.880 172 N CB 1.339 39.755 38.487 -0.118 0.000 1.239 172 N HN -0.084 nan 8.380 nan 0.000 0.484 173 F N -0.063 119.920 119.950 0.055 0.000 2.579 173 F HA 0.374 4.900 4.527 -0.001 0.000 0.324 173 F C 1.532 177.371 175.800 0.065 0.000 1.058 173 F CA -0.961 57.089 58.000 0.083 0.000 0.944 173 F CB 1.103 40.182 39.000 0.132 0.000 1.245 173 F HN 0.240 nan 8.300 nan 0.000 0.477 174 D N 1.093 121.634 120.400 0.235 0.000 2.103 174 D HA -0.032 4.607 4.640 -0.000 0.000 0.199 174 D C 2.163 178.549 176.300 0.144 0.000 0.978 174 D CA 1.364 55.452 54.000 0.147 0.000 0.829 174 D CB -0.445 40.423 40.800 0.114 0.000 0.981 174 D HN 0.777 nan 8.370 nan 0.000 0.464 175 G N 0.053 108.870 108.800 0.028 0.000 2.807 175 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.207 175 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.207 175 G C 0.615 175.433 174.900 -0.136 0.000 1.151 175 G CA 0.063 45.140 45.100 -0.039 0.000 0.800 175 G HN 0.043 nan 8.290 nan 0.000 0.523 176 M N 0.900 120.396 119.600 -0.173 0.000 2.277 176 M HA 0.437 4.916 4.480 -0.000 0.000 0.350 176 M C 0.869 177.068 176.300 -0.168 0.000 1.180 176 M CA -1.272 53.781 55.300 -0.412 0.000 1.103 176 M CB 1.021 33.145 32.600 -0.793 0.000 1.577 176 M HN 0.012 nan 8.290 nan 0.000 0.459 177 G N 1.319 110.009 108.800 -0.183 0.000 2.557 177 G HA2 0.491 4.450 3.960 -0.000 0.000 0.292 177 G HA3 0.491 4.450 3.960 -0.000 0.000 0.292 177 G C -0.333 174.708 174.900 0.234 0.000 1.237 177 G CA -0.508 44.609 45.100 0.028 0.000 0.978 177 G HN 0.577 nan 8.290 nan 0.000 0.498 178 V N -0.910 119.117 119.914 0.188 0.000 0.000 178 V HA 0.851 4.971 4.120 -0.000 0.000 0.000 178 V C 0.799 176.988 176.094 0.158 0.000 0.000 178 V CA 0.931 63.359 62.300 0.214 0.000 0.000 178 V CB 1.185 33.078 31.823 0.117 0.000 0.000 178 V HN 1.635 nan 8.190 nan 0.000 0.000 179 R N 1.049 nan 120.500 nan 0.000 0.000 179 R HA 0.386 4.725 4.340 -0.000 0.000 0.000 179 R C -0.732 175.591 176.300 0.038 0.000 0.000 179 R CA -0.082 nan 56.100 nan 0.000 0.000 179 R CB -0.462 nan 30.300 nan 0.000 0.000 179 R HN 0.780 nan 8.270 nan 0.000 0.000 180 N N 0.251 118.972 118.700 0.034 0.000 2.479 180 N HA 0.406 5.145 4.740 -0.000 0.000 0.257 180 N C 1.318 176.839 175.510 0.018 0.000 1.232 180 N CA 1.821 54.888 53.050 0.028 0.000 0.920 180 N CB 1.415 39.922 38.487 0.032 0.000 1.105 180 N HN 1.717 nan 8.380 nan 0.000 0.444 181 G N 0.216 109.027 108.800 0.018 0.000 2.268 181 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.240 181 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.240 181 G C 1.110 176.019 174.900 0.016 0.000 1.010 181 G CA 0.768 45.878 45.100 0.016 0.000 0.618 181 G HN 0.603 nan 8.290 nan 0.000 0.516 182 T N 0.438 115.000 114.554 0.013 0.000 2.746 182 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 182 T C 1.996 176.705 174.700 0.014 0.000 1.039 182 T CA 2.257 64.365 62.100 0.014 0.000 1.142 182 T CB -0.373 68.502 68.868 0.012 0.000 0.866 182 T HN 0.347 nan 8.240 nan 0.000 0.444 183 D N 0.802 121.209 120.400 0.010 0.000 2.149 183 D HA -0.064 4.576 4.640 -0.000 0.000 0.198 183 D C 2.306 178.619 176.300 0.022 0.000 0.990 183 D CA 0.881 54.887 54.000 0.009 0.000 0.839 183 D CB -0.089 40.714 40.800 0.004 0.000 0.948 183 D HN 0.340 nan 8.370 nan 0.000 0.460 184 K N 0.685 121.099 120.400 0.024 0.000 2.057 184 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 184 K C 1.583 178.202 176.600 0.033 0.000 1.050 184 K CA 0.749 57.054 56.287 0.030 0.000 0.935 184 K CB -0.353 32.163 32.500 0.026 0.000 0.715 184 K HN 0.162 nan 8.250 nan 0.000 0.439 185 D N 0.955 121.373 120.400 0.029 0.000 2.097 185 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 185 D C 1.854 178.166 176.300 0.021 0.000 0.989 185 D CA 1.510 55.525 54.000 0.025 0.000 0.827 185 D CB -0.211 40.607 40.800 0.030 0.000 0.966 185 D HN 0.137 nan 8.370 nan 0.000 0.456 186 A N 1.239 124.073 122.820 0.024 0.000 1.883 186 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 186 A C 2.123 179.764 177.584 0.096 0.000 1.186 186 A CA 1.529 53.584 52.037 0.030 0.000 0.624 186 A CB -0.475 18.532 19.000 0.013 0.000 0.822 186 A HN 0.079 nan 8.150 nan 0.000 0.444 187 E N -0.290 119.977 120.200 0.111 0.000 2.077 187 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 187 E C 2.331 179.020 176.600 0.147 0.000 0.989 187 E CA 1.216 57.745 56.400 0.215 0.000 0.800 187 E CB -0.338 29.447 29.700 0.141 0.000 0.746 187 E HN 0.549 nan 8.360 nan 0.000 0.452 188 A N 0.756 123.608 122.820 0.054 0.000 1.930 188 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 188 A C 2.351 179.923 177.584 -0.022 0.000 1.175 188 A CA 0.849 52.882 52.037 -0.007 0.000 0.627 188 A CB -0.523 18.475 19.000 -0.004 0.000 0.815 188 A HN 0.175 nan 8.150 nan 0.000 0.443 189 L N -1.483 119.747 121.223 0.011 0.000 2.005 189 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 189 L C 2.545 179.455 176.870 0.067 0.000 1.072 189 L CA 1.718 56.567 54.840 0.015 0.000 0.744 189 L CB -0.812 41.181 42.059 -0.111 0.000 0.895 189 L HN 0.559 nan 8.230 nan 0.000 0.433 190 F N 1.347 121.270 119.950 -0.044 0.000 2.065 190 F HA -0.279 4.247 4.527 -0.001 0.000 0.298 190 F C 2.382 178.189 175.800 0.010 0.000 1.112 190 F CA 1.708 59.688 58.000 -0.032 0.000 1.212 190 F CB -0.590 38.381 39.000 -0.049 0.000 0.975 190 F HN -0.149 nan 8.300 nan 0.000 0.476 191 K N 0.060 119.865 120.400 -0.992 0.000 1.991 191 K HA -0.234 4.086 4.320 -0.000 0.000 0.212 191 K C 2.462 178.814 176.600 -0.413 0.000 1.049 191 K CA 1.799 57.519 56.287 -0.944 0.000 0.932 191 K CB -1.153 30.993 32.500 -0.590 0.000 0.717 191 K HN 0.541 nan 8.250 nan 0.000 0.441 192 C N 0.615 119.776 119.300 -0.232 0.000 2.367 192 C HA -0.198 4.261 4.460 -0.000 0.000 0.276 192 C C 2.421 177.276 174.990 -0.225 0.000 1.195 192 C CA 1.083 59.990 59.018 -0.186 0.000 1.756 192 C CB -1.150 26.520 27.740 -0.116 0.000 2.046 192 C HN 0.424 nan 8.230 nan 0.000 0.453 193 F N 0.917 120.720 119.950 -0.245 0.000 2.293 193 F HA 0.007 4.533 4.527 -0.001 0.000 0.300 193 F C 2.628 178.404 175.800 -0.039 0.000 1.086 193 F CA 1.651 59.539 58.000 -0.187 0.000 1.375 193 F CB -0.696 38.101 39.000 -0.339 0.000 1.045 193 F HN 0.307 nan 8.300 nan 0.000 0.516 194 R N 0.424 120.941 120.500 0.028 0.000 2.062 194 R HA -0.147 4.193 4.340 -0.000 0.000 0.231 194 R C 2.467 178.736 176.300 -0.052 0.000 1.136 194 R CA 1.764 57.872 56.100 0.013 0.000 0.948 194 R CB -0.619 29.628 30.300 -0.089 0.000 0.845 194 R HN 0.354 nan 8.270 nan 0.000 0.430 195 S N 0.363 115.985 115.700 -0.130 0.000 2.474 195 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 195 S C 1.890 176.408 174.600 -0.137 0.000 0.997 195 S CA 0.673 58.796 58.200 -0.128 0.000 0.949 195 S CB -0.163 62.947 63.200 -0.150 0.000 0.766 195 S HN 0.322 nan 8.310 nan 0.000 0.517 196 L N 1.196 122.315 121.223 -0.174 0.000 2.313 196 L HA 0.351 4.691 4.340 -0.000 0.000 0.214 196 L C 1.835 178.578 176.870 -0.212 0.000 1.119 196 L CA 1.429 56.123 54.840 -0.243 0.000 0.809 196 L CB -0.342 41.461 42.059 -0.428 0.000 0.933 196 L HN 0.610 nan 8.230 nan 0.000 0.449 197 G N -3.019 105.699 108.800 -0.137 0.000 2.229 197 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.189 197 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.189 197 G C 0.317 175.119 174.900 -0.163 0.000 1.000 197 G CA -0.214 44.792 45.100 -0.157 0.000 0.663 197 G HN 0.122 nan 8.290 nan 0.000 0.493 198 F N 1.787 121.696 119.950 -0.068 0.000 2.440 198 F HA 0.467 4.994 4.527 -0.001 0.000 0.323 198 F C 0.521 176.337 175.800 0.026 0.000 1.192 198 F CA 0.185 58.180 58.000 -0.008 0.000 1.252 198 F CB 0.596 39.611 39.000 0.025 0.000 1.214 198 F HN -0.122 nan 8.300 nan 0.000 0.578 199 D N 1.760 122.330 120.400 0.283 0.000 2.499 199 D HA 0.218 4.858 4.640 -0.000 0.000 0.225 199 D C -0.546 175.862 176.300 0.182 0.000 1.124 199 D CA -0.052 54.058 54.000 0.183 0.000 0.938 199 D CB 0.709 41.597 40.800 0.146 0.000 1.014 199 D HN 0.257 nan 8.370 nan 0.000 0.517 200 V N 0.263 120.282 119.914 0.174 0.000 2.649 200 V HA 0.518 4.638 4.120 -0.000 0.000 0.292 200 V C 0.082 176.201 176.094 0.041 0.000 1.055 200 V CA -0.292 62.079 62.300 0.119 0.000 1.023 200 V CB 1.028 32.968 31.823 0.195 0.000 0.992 200 V HN 0.254 nan 8.190 nan 0.000 0.480 201 I N 4.615 125.175 120.570 -0.017 0.000 2.512 201 I HA 0.449 4.619 4.170 -0.000 0.000 0.287 201 I C -0.817 175.168 176.117 -0.220 0.000 1.069 201 I CA -0.769 60.447 61.300 -0.140 0.000 1.056 201 I CB 2.169 40.124 38.000 -0.076 0.000 1.229 201 I HN 0.451 nan 8.210 nan 0.000 0.429 202 V N 6.503 126.209 119.914 -0.348 0.000 2.398 202 V HA 0.414 4.533 4.120 -0.000 0.000 0.286 202 V C -0.803 175.049 176.094 -0.404 0.000 1.026 202 V CA -0.561 61.574 62.300 -0.275 0.000 0.868 202 V CB 1.281 32.963 31.823 -0.236 0.000 0.982 202 V HN 0.422 nan 8.190 nan 0.000 0.443 203 Y N 2.919 123.190 120.300 -0.049 0.000 2.487 203 Y HA 0.578 5.128 4.550 -0.000 0.000 0.337 203 Y C 0.515 176.387 175.900 -0.048 0.000 1.076 203 Y CA -0.776 57.302 58.100 -0.036 0.000 1.115 203 Y CB 1.855 40.309 38.460 -0.009 0.000 1.235 203 Y HN 0.563 nan 8.280 nan 0.000 0.468 204 N N 1.144 119.903 118.700 0.100 0.000 2.242 204 N HA 0.152 4.892 4.740 -0.000 0.000 0.292 204 N C -1.709 173.789 175.510 -0.021 0.000 1.125 204 N CA -0.709 52.348 53.050 0.012 0.000 0.783 204 N CB 1.874 40.342 38.487 -0.030 0.000 1.558 204 N HN 0.661 nan 8.380 nan 0.000 0.472 205 D N 0.347 120.691 120.400 -0.094 0.000 2.755 205 D HA -0.154 4.485 4.640 -0.000 0.000 0.227 205 D C -0.321 175.917 176.300 -0.103 0.000 1.211 205 D CA 0.798 54.696 54.000 -0.170 0.000 0.663 205 D CB -1.280 39.428 40.800 -0.153 0.000 0.983 205 D HN 0.388 nan 8.370 nan 0.000 0.407 206 C N 0.889 120.152 119.300 -0.063 0.000 2.459 206 C HA 0.516 4.976 4.460 -0.000 0.000 0.374 206 C C 1.476 176.458 174.990 -0.013 0.000 1.241 206 C CA -0.637 58.370 59.018 -0.018 0.000 2.352 206 C CB 1.036 28.777 27.740 0.002 0.000 2.490 206 C HN 0.561 nan 8.230 nan 0.000 0.583 207 S N 0.959 116.661 115.700 0.003 0.000 2.645 207 S HA 0.162 4.632 4.470 -0.000 0.000 0.266 207 S C 0.861 175.481 174.600 0.033 0.000 1.258 207 S CA -0.602 57.611 58.200 0.022 0.000 0.990 207 S CB 0.263 63.474 63.200 0.018 0.000 0.967 207 S HN 0.809 nan 8.310 nan 0.000 0.556 208 C N 0.554 119.880 119.300 0.043 0.000 2.440 208 C HA 0.058 4.518 4.460 -0.000 0.000 0.278 208 C C 3.170 178.181 174.990 0.035 0.000 1.295 208 C CA 0.930 59.973 59.018 0.043 0.000 1.738 208 C CB -2.073 25.686 27.740 0.030 0.000 1.987 208 C HN 0.986 nan 8.230 nan 0.000 0.492 209 A N 1.110 123.946 122.820 0.026 0.000 1.877 209 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 209 A C 2.083 179.677 177.584 0.015 0.000 1.186 209 A CA 2.420 54.471 52.037 0.022 0.000 0.620 209 A CB -0.544 18.466 19.000 0.015 0.000 0.822 209 A HN 0.536 nan 8.150 nan 0.000 0.443 210 K N -0.242 120.160 120.400 0.004 0.000 2.026 210 K HA -0.035 4.285 4.320 -0.000 0.000 0.208 210 K C 1.923 178.499 176.600 -0.040 0.000 1.048 210 K CA 2.074 58.348 56.287 -0.021 0.000 0.929 210 K CB -0.514 31.974 32.500 -0.021 0.000 0.713 210 K HN 0.471 nan 8.250 nan 0.000 0.439 211 M N 0.002 119.596 119.600 -0.010 0.000 2.080 211 M HA -0.193 4.287 4.480 -0.000 0.000 0.260 211 M C 2.348 178.685 176.300 0.062 0.000 1.068 211 M CA 1.888 57.193 55.300 0.007 0.000 1.109 211 M CB -0.289 32.341 32.600 0.049 0.000 1.342 211 M HN 0.162 nan 8.290 nan 0.000 0.405 212 Q N 0.491 120.342 119.800 0.085 0.000 2.124 212 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 212 Q C 1.498 177.583 176.000 0.141 0.000 0.977 212 Q CA 1.810 57.713 55.803 0.167 0.000 0.850 212 Q CB -0.287 28.529 28.738 0.131 0.000 0.901 212 Q HN 0.443 nan 8.270 nan 0.000 0.429 213 D N -0.773 119.649 120.400 0.036 0.000 2.075 213 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 213 D C 1.822 178.088 176.300 -0.056 0.000 0.985 213 D CA 1.638 55.623 54.000 -0.025 0.000 0.834 213 D CB -0.292 40.493 40.800 -0.026 0.000 0.987 213 D HN 0.304 nan 8.370 nan 0.000 0.452 214 L N -0.732 120.448 121.223 -0.073 0.000 2.127 214 L HA -0.052 4.287 4.340 -0.000 0.000 0.211 214 L C 2.178 179.047 176.870 -0.002 0.000 1.089 214 L CA 1.337 56.118 54.840 -0.098 0.000 0.757 214 L CB -1.076 40.783 42.059 -0.334 0.000 0.899 214 L HN 0.039 nan 8.230 nan 0.000 0.434 215 L N -0.011 121.261 121.223 0.081 0.000 2.056 215 L HA -0.141 4.198 4.340 -0.000 0.000 0.207 215 L C 2.752 179.637 176.870 0.025 0.000 1.078 215 L CA 1.980 56.989 54.840 0.282 0.000 0.749 215 L CB -1.063 41.284 42.059 0.480 0.000 0.901 215 L HN 0.557 nan 8.230 nan 0.000 0.433 216 K N -0.694 119.552 120.400 -0.258 0.000 1.985 216 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 216 K C 2.104 178.482 176.600 -0.370 0.000 1.047 216 K CA 1.290 57.165 56.287 -0.685 0.000 0.932 216 K CB 0.017 32.050 32.500 -0.779 0.000 0.716 216 K HN 0.042 nan 8.250 nan 0.000 0.439 217 K N 0.521 120.800 120.400 -0.202 0.000 2.089 217 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 217 K C 2.183 178.741 176.600 -0.071 0.000 1.048 217 K CA 1.555 57.776 56.287 -0.111 0.000 0.926 217 K CB -0.664 31.808 32.500 -0.047 0.000 0.714 217 K HN 0.356 nan 8.250 nan 0.000 0.448 218 A N 1.791 124.601 122.820 -0.018 0.000 1.908 218 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 218 A C 2.319 179.929 177.584 0.042 0.000 1.181 218 A CA 2.515 54.620 52.037 0.112 0.000 0.627 218 A CB -0.676 18.512 19.000 0.313 0.000 0.818 218 A HN 0.478 nan 8.150 nan 0.000 0.445 219 S N -0.500 114.984 115.700 -0.359 0.000 2.515 219 S HA -0.045 4.425 4.470 -0.000 0.000 0.231 219 S C 1.307 175.800 174.600 -0.177 0.000 0.987 219 S CA 1.056 58.958 58.200 -0.496 0.000 0.936 219 S CB -0.248 62.353 63.200 -0.998 0.000 0.766 219 S HN 0.691 nan 8.310 nan 0.000 0.528 220 E N 1.024 121.144 120.200 -0.134 0.000 2.442 220 E HA 0.111 4.461 4.350 -0.000 0.000 0.195 220 E C 0.389 176.975 176.600 -0.023 0.000 1.030 220 E CA 0.109 56.462 56.400 -0.077 0.000 0.869 220 E CB 0.179 29.823 29.700 -0.094 0.000 0.857 220 E HN 0.703 nan 8.360 nan 0.000 0.505 221 E N 1.059 121.261 120.200 0.004 0.000 2.376 221 E HA 0.046 4.395 4.350 -0.000 0.000 0.254 221 E C -0.223 176.338 176.600 -0.065 0.000 1.213 221 E CA -0.338 56.029 56.400 -0.056 0.000 0.945 221 E CB 0.611 30.232 29.700 -0.131 0.000 1.057 221 E HN -0.052 nan 8.360 nan 0.000 0.479 225 T N 1.739 116.375 114.554 0.138 0.000 2.721 225 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 225 T C 1.773 176.635 174.700 0.271 0.000 1.038 225 T CA 1.895 64.103 62.100 0.180 0.000 1.145 225 T CB -0.176 68.771 68.868 0.132 0.000 0.858 225 T HN 0.545 nan 8.240 nan 0.000 0.459 226 N N 1.426 120.248 118.700 0.203 0.000 2.383 226 N HA 0.268 5.008 4.740 -0.000 0.000 0.192 226 N C 0.063 175.727 175.510 0.255 0.000 1.141 226 N CA -0.073 53.137 53.050 0.266 0.000 0.851 226 N CB 0.158 38.730 38.487 0.141 0.000 0.976 226 N HN 0.361 nan 8.380 nan 0.000 0.465 227 A N -0.088 122.783 122.820 0.085 0.000 2.324 227 A HA 0.746 5.066 4.320 -0.000 0.000 0.330 227 A C 0.964 178.109 177.584 -0.732 0.000 1.165 227 A CA -0.346 51.622 52.037 -0.116 0.000 0.813 227 A CB 1.326 20.366 19.000 0.067 0.000 1.197 227 A HN 0.190 nan 8.150 nan 0.000 0.484 228 A N 0.891 123.311 122.820 -0.667 0.000 1.975 228 A HA 0.335 4.655 4.320 -0.000 0.000 0.215 228 A C 1.173 178.479 177.584 -0.463 0.000 1.170 228 A CA 1.615 53.132 52.037 -0.867 0.000 0.656 228 A CB -0.952 17.884 19.000 -0.273 0.000 0.821 228 A HN 2.075 nan 8.150 nan 0.000 0.449 229 C N -5.361 113.807 119.300 -0.219 0.000 3.266 229 C HA 0.813 5.272 4.460 -0.000 0.000 0.369 229 C C -1.200 173.866 174.990 0.128 0.000 1.580 229 C CA -1.288 57.679 59.018 -0.085 0.000 1.165 229 C CB 0.603 28.327 27.740 -0.026 0.000 1.835 229 C HN 0.649 nan 8.230 nan 0.000 0.433 230 F N 0.990 120.889 119.950 -0.086 0.000 2.588 230 F HA 0.833 5.360 4.527 0.000 0.000 0.310 230 F C -0.409 175.251 175.800 -0.233 0.000 1.082 230 F CA 0.107 58.026 58.000 -0.135 0.000 0.929 230 F CB 1.816 40.575 39.000 -0.403 0.000 1.254 230 F HN 1.348 nan 8.300 nan 0.000 0.455 231 A N 3.314 125.327 122.820 -1.346 0.000 2.486 231 A HA 0.756 5.075 4.320 -0.000 0.000 0.300 231 A C -1.814 174.890 177.584 -1.468 0.000 1.048 231 A CA -0.593 50.713 52.037 -1.219 0.000 0.696 231 A CB 1.215 19.694 19.000 -0.868 0.000 1.278 231 A HN 1.234 nan 8.150 nan 0.000 0.405 232 C N 2.903 121.534 119.300 -1.115 0.000 2.608 232 C HA 0.805 5.264 4.460 -0.000 0.000 0.325 232 C C -1.396 173.390 174.990 -0.339 0.000 1.147 232 C CA -0.533 58.078 59.018 -0.679 0.000 1.359 232 C CB -0.282 27.146 27.740 -0.521 0.000 1.912 232 C HN 0.727 nan 8.230 nan 0.000 0.466 233 I N 6.080 126.508 120.570 -0.235 0.000 2.436 233 I HA 0.482 4.652 4.170 -0.000 0.000 0.289 233 I C -0.686 175.415 176.117 -0.027 0.000 1.010 233 I CA -0.473 60.755 61.300 -0.119 0.000 1.098 233 I CB 1.589 39.425 38.000 -0.274 0.000 1.266 233 I HN 0.466 nan 8.210 nan 0.000 0.434 234 L N 7.175 128.421 121.223 0.039 0.000 2.333 234 L HA 0.590 4.930 4.340 -0.000 0.000 0.280 234 L C -0.880 176.035 176.870 0.075 0.000 1.004 234 L CA -0.636 54.244 54.840 0.066 0.000 0.820 234 L CB 1.643 43.755 42.059 0.088 0.000 1.247 234 L HN 0.425 nan 8.230 nan 0.000 0.416 235 L N 3.184 124.450 121.223 0.072 0.000 2.345 235 L HA 0.668 5.007 4.340 -0.000 0.000 0.274 235 L C -0.141 176.782 176.870 0.089 0.000 0.999 235 L CA 0.009 54.893 54.840 0.072 0.000 0.849 235 L CB 1.538 43.626 42.059 0.049 0.000 1.220 235 L HN 0.702 nan 8.230 nan 0.000 0.422 236 S N 0.339 116.094 115.700 0.092 0.000 2.714 236 S HA 0.445 4.915 4.470 -0.000 0.000 0.280 236 S C -1.300 173.295 174.600 -0.009 0.000 1.200 236 S CA -0.710 57.566 58.200 0.126 0.000 0.900 236 S CB 1.136 64.500 63.200 0.273 0.000 1.235 236 S HN 0.583 nan 8.310 nan 0.000 0.512 237 H N 0.414 119.484 119.070 0.000 0.000 2.652 237 H HA 0.516 5.072 4.556 -0.001 0.000 0.349 237 H C 0.588 175.950 175.328 0.057 0.000 1.099 237 H CA 0.699 56.615 56.048 -0.220 0.000 1.417 237 H CB 0.809 30.072 29.762 -0.832 0.000 1.457 237 H HN 0.746 nan 8.280 nan 0.000 0.568 238 G N 0.949 109.855 108.800 0.177 0.000 2.453 238 G HA2 0.478 4.438 3.960 -0.000 0.000 0.323 238 G HA3 0.478 4.438 3.960 -0.000 0.000 0.323 238 G C -0.991 174.023 174.900 0.190 0.000 1.198 238 G CA -0.534 44.690 45.100 0.206 0.000 0.959 238 G HN 0.566 nan 8.290 nan 0.000 0.482 239 E N 0.409 120.721 120.200 0.187 0.000 2.343 239 E HA 0.338 4.688 4.350 -0.000 0.000 0.288 239 E C 0.065 176.703 176.600 0.063 0.000 0.907 239 E CA -0.420 56.056 56.400 0.127 0.000 0.792 239 E CB 1.886 31.701 29.700 0.192 0.000 1.275 239 E HN 0.605 nan 8.360 nan 0.000 0.402 240 E N 1.937 122.153 120.200 0.027 0.000 3.481 240 E HA -0.339 4.011 4.350 -0.000 0.000 0.436 240 E C -0.138 176.461 176.600 -0.002 0.000 1.609 240 E CA 2.291 58.687 56.400 -0.007 0.000 1.448 240 E CB -0.451 29.231 29.700 -0.030 0.000 1.457 240 E HN 0.622 nan 8.360 nan 0.000 0.431 241 N N -0.126 118.565 118.700 -0.015 0.000 2.320 241 N HA 0.188 4.928 4.740 -0.000 0.000 0.237 241 N C -1.023 174.499 175.510 0.020 0.000 1.129 241 N CA 0.218 53.265 53.050 -0.004 0.000 0.854 241 N CB 0.790 39.268 38.487 -0.015 0.000 1.083 241 N HN -0.015 nan 8.380 nan 0.000 0.504 242 V N 0.969 120.903 119.914 0.032 0.000 2.962 242 V HA 0.509 4.629 4.120 -0.000 0.000 0.313 242 V C -0.303 175.840 176.094 0.081 0.000 1.099 242 V CA -0.915 61.400 62.300 0.025 0.000 0.971 242 V CB 3.233 35.029 31.823 -0.046 0.000 1.028 242 V HN 0.009 nan 8.190 nan 0.000 0.430 243 I N 1.799 122.419 120.570 0.084 0.000 2.646 243 I HA 0.550 4.719 4.170 -0.000 0.000 0.299 243 I C -1.327 174.889 176.117 0.165 0.000 1.036 243 I CA -0.706 60.697 61.300 0.171 0.000 1.074 243 I CB 2.054 40.154 38.000 0.167 0.000 1.258 243 I HN 0.577 nan 8.210 nan 0.000 0.430 244 Y N 4.388 124.778 120.300 0.151 0.000 2.319 244 Y HA 0.474 5.024 4.550 0.000 0.000 0.328 244 Y C 0.910 176.988 175.900 0.297 0.000 1.133 244 Y CA 0.277 58.505 58.100 0.213 0.000 1.265 244 Y CB 1.500 40.087 38.460 0.213 0.000 1.218 244 Y HN 0.593 nan 8.280 nan 0.000 0.508 245 G N 2.000 111.015 108.800 0.359 0.000 2.583 245 G HA2 0.174 4.134 3.960 -0.000 0.000 0.280 245 G HA3 0.174 4.134 3.960 -0.000 0.000 0.280 245 G C 0.433 175.532 174.900 0.332 0.000 1.376 245 G CA -0.601 44.650 45.100 0.252 0.000 1.043 245 G HN 0.649 nan 8.290 nan 0.000 0.538 246 K N -0.748 119.722 120.400 0.117 0.000 2.243 246 K HA 0.020 4.339 4.320 -0.000 0.000 0.201 246 K C 0.241 176.948 176.600 0.179 0.000 1.051 246 K CA 1.032 57.344 56.287 0.043 0.000 0.970 246 K CB 0.035 32.483 32.500 -0.086 0.000 0.755 246 K HN 0.632 nan 8.250 nan 0.000 0.465 255 V N -2.347 117.398 119.914 -0.281 0.000 2.789 255 V HA 0.918 5.037 4.120 -0.000 0.000 0.311 255 V C -0.634 175.362 176.094 -0.163 0.000 1.073 255 V CA 0.115 62.180 62.300 -0.390 0.000 0.921 255 V CB 1.462 32.898 31.823 -0.644 0.000 1.009 255 V HN 1.439 nan 8.190 nan 0.000 0.426 256 T N 4.750 119.251 114.554 -0.088 0.000 2.916 256 T HA 0.642 4.992 4.350 -0.000 0.000 0.298 256 T C -3.123 171.568 174.700 -0.014 0.000 1.031 256 T CA -1.762 60.316 62.100 -0.036 0.000 0.993 256 T CB 2.360 71.229 68.868 0.002 0.000 1.045 256 T HN 0.864 nan 8.240 nan 0.000 0.454 257 P HA 0.105 nan 4.420 nan 0.000 0.267 257 P C 1.485 178.792 177.300 0.011 0.000 1.209 257 P CA -0.506 62.590 63.100 -0.005 0.000 0.763 257 P CB 0.353 32.041 31.700 -0.020 0.000 0.816 258 I N 2.558 123.156 120.570 0.047 0.000 2.567 258 I HA -0.187 3.983 4.170 -0.000 0.000 0.257 258 I C 1.604 177.732 176.117 0.019 0.000 1.184 258 I CA 1.680 63.023 61.300 0.072 0.000 1.451 258 I CB -1.654 36.448 38.000 0.170 0.000 1.089 258 I HN 0.217 nan 8.210 nan 0.000 0.441 259 K N 1.773 122.163 120.400 -0.017 0.000 2.147 259 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 259 K C 1.458 178.003 176.600 -0.093 0.000 1.049 259 K CA 1.868 58.113 56.287 -0.070 0.000 0.936 259 K CB -0.157 32.303 32.500 -0.068 0.000 0.722 259 K HN 0.371 nan 8.250 nan 0.000 0.446 260 D N -0.204 120.140 120.400 -0.093 0.000 2.183 260 D HA -0.072 4.567 4.640 -0.000 0.000 0.205 260 D C 1.657 177.776 176.300 -0.302 0.000 0.962 260 D CA 0.518 54.414 54.000 -0.173 0.000 0.849 260 D CB -0.013 40.719 40.800 -0.112 0.000 0.978 260 D HN 0.077 nan 8.370 nan 0.000 0.488 261 L N 1.073 122.222 121.223 -0.123 0.000 2.046 261 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 261 L C 2.501 179.430 176.870 0.099 0.000 1.077 261 L CA 1.853 56.686 54.840 -0.011 0.000 0.747 261 L CB -1.699 40.425 42.059 0.108 0.000 0.896 261 L HN 0.223 nan 8.230 nan 0.000 0.432 262 T N -3.697 110.873 114.554 0.026 0.000 3.009 262 T HA 0.085 4.435 4.350 -0.000 0.000 0.258 262 T C 1.996 176.857 174.700 0.269 0.000 1.063 262 T CA 0.669 62.818 62.100 0.082 0.000 1.139 262 T CB -0.198 68.477 68.868 -0.322 0.000 0.890 262 T HN 0.170 nan 8.240 nan 0.000 0.471 263 A N 1.787 124.619 122.820 0.020 0.000 1.997 263 A HA -0.239 4.081 4.320 -0.000 0.000 0.221 263 A C 2.000 179.672 177.584 0.147 0.000 1.172 263 A CA 2.038 54.085 52.037 0.017 0.000 0.645 263 A CB -1.455 17.493 19.000 -0.088 0.000 0.813 263 A HN 0.828 nan 8.150 nan 0.000 0.454 264 H N -2.361 116.785 119.070 0.127 0.000 2.466 264 H HA -0.190 4.366 4.556 -0.001 0.000 0.297 264 H C 0.829 176.026 175.328 -0.219 0.000 1.113 264 H CA 1.450 57.432 56.048 -0.110 0.000 1.273 264 H CB -0.192 29.386 29.762 -0.307 0.000 1.371 264 H HN 0.633 nan 8.280 nan 0.000 0.528 265 F N 0.268 120.408 119.950 0.317 0.000 2.660 265 F HA 0.185 4.712 4.527 -0.000 0.000 0.302 265 F C 0.912 176.919 175.800 0.346 0.000 1.103 265 F CA -0.314 57.827 58.000 0.236 0.000 1.340 265 F CB 0.024 39.130 39.000 0.177 0.000 1.048 265 F HN -0.176 nan 8.300 nan 0.000 0.551 266 R N 0.463 121.248 120.500 0.476 0.000 2.640 266 R HA 0.068 4.408 4.340 -0.000 0.000 0.270 266 R C 1.768 178.231 176.300 0.272 0.000 1.024 266 R CA 0.508 56.845 56.100 0.395 0.000 1.085 266 R CB 0.224 30.637 30.300 0.188 0.000 0.963 266 R HN 0.419 nan 8.270 nan 0.000 0.426 267 G N 3.005 111.966 108.800 0.267 0.000 2.766 267 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.222 267 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.222 267 G C 0.623 175.591 174.900 0.114 0.000 1.225 267 G CA 1.376 46.578 45.100 0.170 0.000 0.784 267 G HN 0.879 nan 8.290 nan 0.000 0.631 268 D N 0.286 120.744 120.400 0.097 0.000 2.413 268 D HA 0.011 4.651 4.640 -0.000 0.000 0.262 268 D C 1.471 177.803 176.300 0.054 0.000 1.254 268 D CA 0.397 54.437 54.000 0.067 0.000 0.942 268 D CB -0.130 40.703 40.800 0.056 0.000 0.937 268 D HN 0.489 nan 8.370 nan 0.000 0.508 269 R N -1.261 119.274 120.500 0.058 0.000 2.580 269 R HA 0.151 4.490 4.340 -0.000 0.000 0.285 269 R C -0.074 176.223 176.300 -0.005 0.000 0.947 269 R CA -0.138 55.977 56.100 0.025 0.000 1.102 269 R CB 0.761 31.081 30.300 0.035 0.000 1.696 269 R HN 0.153 nan 8.270 nan 0.000 0.506 270 C N 1.983 121.301 119.300 0.029 0.000 3.482 270 C HA 0.267 4.726 4.460 -0.000 0.000 0.208 270 C C 1.308 176.325 174.990 0.046 0.000 1.306 270 C CA -0.693 58.333 59.018 0.013 0.000 1.254 270 C CB -0.037 27.696 27.740 -0.012 0.000 1.832 270 C HN 0.411 nan 8.230 nan 0.000 0.554 271 K N 0.845 121.276 120.400 0.050 0.000 2.209 271 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 271 K C 1.660 178.301 176.600 0.069 0.000 1.048 271 K CA 2.138 58.461 56.287 0.061 0.000 0.940 271 K CB 0.166 32.698 32.500 0.054 0.000 0.729 271 K HN 0.805 nan 8.250 nan 0.000 0.451 272 T N -0.949 113.653 114.554 0.080 0.000 3.163 272 T HA 0.010 4.360 4.350 -0.000 0.000 0.260 272 T C 1.336 176.091 174.700 0.092 0.000 1.156 272 T CA 0.465 62.630 62.100 0.110 0.000 1.072 272 T CB 0.061 69.022 68.868 0.156 0.000 0.937 272 T HN 0.174 nan 8.240 nan 0.000 0.528 273 L N 0.192 121.432 121.223 0.029 0.000 3.069 273 L HA 0.370 4.710 4.340 -0.000 0.000 0.271 273 L C 0.101 176.960 176.870 -0.019 0.000 1.201 273 L CA -0.527 54.285 54.840 -0.046 0.000 1.015 273 L CB 0.447 42.407 42.059 -0.165 0.000 1.371 273 L HN 0.215 nan 8.230 nan 0.000 0.574 274 L N 1.937 123.183 121.223 0.039 0.000 2.499 274 L HA -0.023 4.317 4.340 -0.000 0.000 0.273 274 L C 1.101 178.019 176.870 0.080 0.000 1.195 274 L CA 1.404 56.285 54.840 0.069 0.000 0.882 274 L CB 0.021 42.130 42.059 0.083 0.000 1.133 274 L HN 0.469 nan 8.230 nan 0.000 0.483 275 E N 1.143 121.405 120.200 0.103 0.000 3.496 275 E HA -0.254 4.096 4.350 -0.000 0.000 0.300 275 E C -0.323 176.364 176.600 0.145 0.000 0.877 275 E CA 0.757 57.253 56.400 0.161 0.000 1.050 275 E CB -0.894 28.906 29.700 0.167 0.000 1.532 275 E HN 0.588 nan 8.360 nan 0.000 0.447 276 K N 0.581 120.973 120.400 -0.013 0.000 2.270 276 K HA 0.407 4.726 4.320 -0.000 0.000 0.255 276 K C -2.757 173.635 176.600 -0.346 0.000 0.936 276 K CA -2.342 53.826 56.287 -0.199 0.000 0.809 276 K CB 1.686 34.077 32.500 -0.182 0.000 1.131 276 K HN -0.234 nan 8.250 nan 0.000 0.427 277 P HA -0.034 nan 4.420 nan 0.000 0.264 277 P C -1.225 175.868 177.300 -0.345 0.000 1.193 277 P CA 0.103 62.888 63.100 -0.525 0.000 0.763 277 P CB 0.364 31.698 31.700 -0.612 0.000 0.810 278 K N 3.582 123.740 120.400 -0.402 0.000 2.530 278 K HA 0.348 4.668 4.320 -0.000 0.000 0.230 278 K C -0.536 175.746 176.600 -0.529 0.000 1.002 278 K CA -0.360 55.641 56.287 -0.477 0.000 1.014 278 K CB 0.609 32.665 32.500 -0.741 0.000 1.286 278 K HN 0.372 nan 8.250 nan 0.000 0.480 279 L N 3.068 123.943 121.223 -0.580 0.000 2.305 279 L HA 0.452 4.792 4.340 -0.000 0.000 0.281 279 L C -0.497 175.736 176.870 -1.062 0.000 1.085 279 L CA -0.476 53.975 54.840 -0.649 0.000 0.813 279 L CB 0.154 42.017 42.059 -0.327 0.000 1.157 279 L HN 0.366 nan 8.230 nan 0.000 0.436 280 F N 2.878 122.303 119.950 -0.875 0.000 2.500 280 F HA 0.434 4.961 4.527 -0.001 0.000 0.349 280 F C -0.388 175.001 175.800 -0.685 0.000 1.127 280 F CA -0.357 57.211 58.000 -0.720 0.000 0.998 280 F CB 1.033 39.545 39.000 -0.813 0.000 1.237 280 F HN 0.169 nan 8.300 nan 0.000 0.439 281 F N 4.484 124.375 119.950 -0.098 0.000 2.410 281 F HA 0.593 5.120 4.527 0.001 0.000 0.349 281 F C 0.100 175.911 175.800 0.017 0.000 1.117 281 F CA -0.789 57.225 58.000 0.023 0.000 1.104 281 F CB 0.926 39.913 39.000 -0.022 0.000 1.122 281 F HN 0.163 nan 8.300 nan 0.000 0.483 282 I N 2.947 123.602 120.570 0.141 0.000 2.465 282 I HA 0.299 4.468 4.170 -0.000 0.000 0.291 282 I C -0.855 175.324 176.117 0.103 0.000 1.014 282 I CA -0.961 60.346 61.300 0.012 0.000 1.093 282 I CB 2.130 39.914 38.000 -0.360 0.000 1.267 282 I HN 0.403 nan 8.210 nan 0.000 0.431 283 Q N 5.965 125.853 119.800 0.147 0.000 2.523 283 Q HA 0.638 4.977 4.340 -0.000 0.000 0.251 283 Q C -1.272 174.782 176.000 0.090 0.000 1.033 283 Q CA -0.448 55.448 55.803 0.154 0.000 0.746 283 Q CB 1.496 30.382 28.738 0.247 0.000 1.189 283 Q HN 0.706 nan 8.270 nan 0.000 0.508 284 A N 2.759 125.622 122.820 0.072 0.000 3.082 284 A HA 0.805 5.125 4.320 -0.000 0.000 0.328 284 A C -0.281 177.343 177.584 0.067 0.000 1.089 284 A CA -0.096 51.992 52.037 0.085 0.000 0.802 284 A CB 0.156 19.234 19.000 0.130 0.000 1.138 284 A HN 0.739 nan 8.150 nan 0.000 0.474 285 A N 1.121 123.958 122.820 0.028 0.000 2.366 285 A HA 0.597 4.916 4.320 -0.000 0.000 0.249 285 A C 0.714 178.300 177.584 0.003 0.000 1.084 285 A CA -0.368 51.666 52.037 -0.005 0.000 0.794 285 A CB 0.164 19.125 19.000 -0.065 0.000 1.034 285 A HN 0.824 nan 8.150 nan 0.000 0.491 286 R N 0.460 120.943 120.500 -0.029 0.000 2.491 286 R HA 0.344 4.684 4.340 -0.000 0.000 0.283 286 R C 0.592 176.815 176.300 -0.128 0.000 1.072 286 R CA 0.577 56.641 56.100 -0.060 0.000 1.048 286 R CB 0.368 30.637 30.300 -0.052 0.000 0.983 286 R HN 0.856 nan 8.270 nan 0.000 0.450 287 G N 1.207 109.850 108.800 -0.262 0.000 2.476 287 G HA2 0.399 4.359 3.960 -0.000 0.000 0.269 287 G HA3 0.399 4.359 3.960 -0.000 0.000 0.269 287 G C -0.770 173.942 174.900 -0.312 0.000 1.195 287 G CA -0.060 44.787 45.100 -0.421 0.000 0.843 287 G HN 0.564 nan 8.290 nan 0.000 0.545 288 T N -0.616 113.783 114.554 -0.258 0.000 2.831 288 T HA 0.331 4.681 4.350 -0.000 0.000 0.333 288 T C -1.508 173.099 174.700 -0.154 0.000 1.684 288 T CA -0.677 61.313 62.100 -0.184 0.000 1.049 288 T CB 1.616 70.406 68.868 -0.131 0.000 1.518 288 T HN 0.634 nan 8.240 nan 0.000 0.491 289 E N 2.312 122.433 120.200 -0.132 0.000 2.242 289 E HA 0.432 4.782 4.350 -0.000 0.000 0.275 289 E C -0.397 176.128 176.600 -0.125 0.000 1.002 289 E CA -0.887 55.440 56.400 -0.121 0.000 0.841 289 E CB 0.852 30.487 29.700 -0.109 0.000 1.109 289 E HN 0.542 nan 8.360 nan 0.000 0.394 290 L N 4.486 125.617 121.223 -0.153 0.000 2.597 290 L HA 0.074 4.414 4.340 -0.000 0.000 0.271 290 L C -0.646 176.100 176.870 -0.208 0.000 1.157 290 L CA 0.828 55.539 54.840 -0.215 0.000 0.928 290 L CB 0.007 41.864 42.059 -0.336 0.000 1.216 290 L HN 0.627 nan 8.230 nan 0.000 0.481 291 D N 4.947 125.249 120.400 -0.164 0.000 2.373 291 D HA 0.314 4.954 4.640 -0.000 0.000 0.227 291 D C -0.939 175.281 176.300 -0.133 0.000 1.091 291 D CA -0.029 53.895 54.000 -0.127 0.000 0.840 291 D CB 0.745 41.498 40.800 -0.079 0.000 1.060 291 D HN 0.511 nan 8.370 nan 0.000 0.502 292 D N 2.738 123.052 120.400 -0.143 0.000 2.548 292 D HA 0.438 5.078 4.640 -0.000 0.000 0.214 292 D C -0.240 176.018 176.300 -0.071 0.000 1.345 292 D CA -0.416 53.518 54.000 -0.111 0.000 0.945 292 D CB 1.077 41.745 40.800 -0.219 0.000 1.499 292 D HN 0.552 nan 8.370 nan 0.000 0.579 293 G N 3.516 112.299 108.800 -0.028 0.000 3.353 293 G HA2 0.119 4.079 3.960 -0.000 0.000 0.127 293 G HA3 0.119 4.079 3.960 -0.000 0.000 0.127 293 G C -0.276 174.625 174.900 0.001 0.000 1.167 293 G CA -0.247 44.844 45.100 -0.015 0.000 1.459 293 G HN 0.487 nan 8.290 nan 0.000 0.702 294 I N 2.346 122.914 120.570 -0.003 0.000 2.692 294 I HA 0.274 4.444 4.170 -0.000 0.000 0.284 294 I C 0.119 176.242 176.117 0.009 0.000 1.159 294 I CA -0.319 60.983 61.300 0.003 0.000 1.423 294 I CB 0.980 38.980 38.000 -0.001 0.000 1.380 294 I HN 0.381 nan 8.210 nan 0.000 0.580 295 Q N 6.377 126.185 119.800 0.014 0.000 2.297 295 Q HA 0.492 4.831 4.340 -0.000 0.000 0.267 295 Q C -0.610 175.399 176.000 0.015 0.000 1.006 295 Q CA -0.382 55.432 55.803 0.018 0.000 0.896 295 Q CB 1.210 29.960 28.738 0.020 0.000 1.186 295 Q HN 0.722 nan 8.270 nan 0.000 0.392 296 A N 2.487 125.317 122.820 0.017 0.000 2.469 296 A HA 0.379 4.699 4.320 -0.000 0.000 0.299 296 A C -0.717 176.877 177.584 0.018 0.000 1.098 296 A CA -0.792 51.253 52.037 0.014 0.000 0.737 296 A CB 1.225 20.231 19.000 0.010 0.000 1.312 296 A HN 0.735 nan 8.150 nan 0.000 0.414 297 D N 0.532 120.941 120.400 0.016 0.000 2.355 297 D HA 0.104 4.744 4.640 -0.000 0.000 0.218 297 D C 0.696 177.008 176.300 0.021 0.000 1.004 297 D CA 1.430 55.441 54.000 0.018 0.000 0.880 297 D CB 0.202 41.011 40.800 0.015 0.000 0.911 297 D HN 0.517 nan 8.370 nan 0.000 0.528 298 S N -1.049 114.662 115.700 0.019 0.000 2.536 298 S HA 0.790 5.259 4.470 -0.000 0.000 0.298 298 S C 0.287 174.899 174.600 0.020 0.000 1.083 298 S CA -0.833 57.379 58.200 0.019 0.000 0.995 298 S CB 2.415 65.622 63.200 0.013 0.000 1.058 298 S HN 0.051 nan 8.310 nan 0.000 0.488 299 G N 0.774 109.587 108.800 0.023 0.000 3.008 299 G HA2 0.752 4.712 3.960 -0.000 0.000 0.181 299 G HA3 0.752 4.712 3.960 -0.000 0.000 0.181 299 G C -2.462 172.444 174.900 0.010 0.000 1.309 299 G CA -1.416 43.696 45.100 0.021 0.000 1.009 299 G HN 0.739 nan 8.290 nan 0.000 0.584 300 P HA 0.418 nan 4.420 nan 0.000 0.274 300 P C -0.766 176.532 177.300 -0.003 0.000 1.231 300 P CA -0.077 63.023 63.100 -0.000 0.000 0.790 300 P CB 2.004 33.708 31.700 0.006 0.000 0.951 312 D N -2.087 118.304 120.400 -0.015 0.000 2.490 312 D HA 0.558 5.198 4.640 -0.000 0.000 0.232 312 D C -0.548 175.740 176.300 -0.019 0.000 1.053 312 D CA -0.418 53.571 54.000 -0.017 0.000 0.914 312 D CB 1.288 42.075 40.800 -0.021 0.000 1.431 312 D HN 0.280 nan 8.370 nan 0.000 0.483 313 T N -0.488 114.053 114.554 -0.021 0.000 3.269 313 T HA 0.117 4.467 4.350 -0.000 0.000 0.269 313 T C -0.246 174.435 174.700 -0.031 0.000 0.993 313 T CA -0.493 61.592 62.100 -0.025 0.000 0.909 313 T CB -0.379 68.475 68.868 -0.025 0.000 1.115 313 T HN 0.451 nan 8.240 nan 0.000 0.543 314 D N 2.994 123.375 120.400 -0.032 0.000 2.368 314 D HA 0.283 4.922 4.640 -0.000 0.000 0.268 314 D C -0.362 175.909 176.300 -0.049 0.000 1.298 314 D CA 0.189 54.167 54.000 -0.038 0.000 0.938 314 D CB 0.242 41.018 40.800 -0.039 0.000 1.101 314 D HN 0.397 nan 8.370 nan 0.000 0.509 315 A N 4.107 126.894 122.820 -0.055 0.000 2.741 315 A HA 0.186 4.506 4.320 -0.000 0.000 0.298 315 A C -0.679 176.852 177.584 -0.088 0.000 1.153 315 A CA -0.897 51.088 52.037 -0.086 0.000 0.816 315 A CB 0.297 19.241 19.000 -0.095 0.000 1.396 315 A HN 0.478 nan 8.150 nan 0.000 0.407 316 N N 2.415 121.072 118.700 -0.072 0.000 2.800 316 N HA 0.488 5.228 4.740 -0.000 0.000 0.240 316 N C -2.987 172.456 175.510 -0.111 0.000 1.096 316 N CA -1.743 51.271 53.050 -0.060 0.000 0.877 316 N CB 1.227 39.724 38.487 0.017 0.000 1.138 316 N HN 0.191 nan 8.380 nan 0.000 0.509 317 P HA 0.063 nan 4.420 nan 0.000 0.248 317 P C -0.163 176.965 177.300 -0.287 0.000 1.254 317 P CA 0.501 63.428 63.100 -0.288 0.000 1.252 317 P CB 0.276 31.805 31.700 -0.285 0.000 1.465 318 R N 0.948 121.252 120.500 -0.326 0.000 3.359 318 R HA 0.110 4.450 4.340 -0.000 0.000 0.098 318 R C 0.588 176.565 176.300 -0.539 0.000 0.779 318 R CA 0.191 56.003 56.100 -0.480 0.000 1.967 318 R CB 0.038 29.936 30.300 -0.670 0.000 1.617 318 R HN 0.254 nan 8.270 nan 0.000 0.469 319 Y N 2.108 122.302 120.300 -0.176 0.000 2.468 319 Y HA 0.245 4.794 4.550 -0.001 0.000 0.268 319 Y C 1.046 176.843 175.900 -0.173 0.000 1.177 319 Y CA 0.137 58.146 58.100 -0.151 0.000 1.265 319 Y CB 0.433 38.822 38.460 -0.117 0.000 1.103 319 Y HN -0.019 nan 8.280 nan 0.000 0.522 320 K N -0.500 119.813 120.400 -0.144 0.000 2.483 320 K HA 0.435 4.755 4.320 -0.000 0.000 0.206 320 K C -0.649 175.741 176.600 -0.350 0.000 1.086 320 K CA 0.024 56.196 56.287 -0.192 0.000 1.052 320 K CB 0.623 32.970 32.500 -0.254 0.000 0.904 320 K HN 0.090 nan 8.250 nan 0.000 0.557 321 I N 2.114 122.415 120.570 -0.448 0.000 2.722 321 I HA 0.197 4.366 4.170 -0.000 0.000 0.292 321 I C -2.686 173.144 176.117 -0.480 0.000 1.267 321 I CA -1.950 58.920 61.300 -0.717 0.000 1.036 321 I CB 2.831 40.239 38.000 -0.987 0.000 1.281 321 I HN -0.087 nan 8.210 nan 0.000 0.423 322 P HA 0.121 nan 4.420 nan 0.000 0.212 322 P C -0.080 176.951 177.300 -0.449 0.000 1.816 322 P CA -0.228 62.618 63.100 -0.422 0.000 0.944 322 P CB -0.018 31.403 31.700 -0.465 0.000 1.896 323 V N 1.140 120.866 119.914 -0.313 0.000 3.056 323 V HA -0.181 3.938 4.120 -0.000 0.000 0.256 323 V C 0.925 176.956 176.094 -0.105 0.000 0.952 323 V CA 1.339 63.531 62.300 -0.179 0.000 1.141 323 V CB -1.604 30.129 31.823 -0.150 0.000 0.814 323 V HN 0.465 nan 8.190 nan 0.000 0.463 324 E N 1.922 122.097 120.200 -0.042 0.000 2.356 324 E HA 0.677 5.027 4.350 -0.000 0.000 0.275 324 E C -0.037 176.774 176.600 0.352 0.000 0.904 324 E CA -0.729 55.750 56.400 0.131 0.000 0.757 324 E CB 2.425 32.208 29.700 0.138 0.000 1.232 324 E HN 0.641 nan 8.360 nan 0.000 0.442 325 A N 2.313 125.301 122.820 0.279 0.000 2.561 325 A HA 0.018 4.338 4.320 -0.000 0.000 0.234 325 A C 0.173 177.963 177.584 0.343 0.000 1.055 325 A CA 0.877 53.078 52.037 0.274 0.000 0.756 325 A CB -0.046 19.074 19.000 0.200 0.000 0.986 325 A HN 0.847 nan 8.150 nan 0.000 0.505 326 D N -1.199 119.382 120.400 0.301 0.000 3.041 326 D HA -0.168 4.472 4.640 -0.000 0.000 0.220 326 D C -0.641 175.701 176.300 0.069 0.000 1.157 326 D CA 1.409 55.535 54.000 0.211 0.000 0.876 326 D CB -1.849 39.020 40.800 0.115 0.000 1.107 326 D HN 0.420 nan 8.370 nan 0.000 0.422 327 F N 0.318 120.376 119.950 0.179 0.000 2.450 327 F HA 0.579 5.105 4.527 -0.001 0.000 0.332 327 F C 0.437 176.357 175.800 0.200 0.000 1.093 327 F CA -0.801 57.322 58.000 0.206 0.000 1.003 327 F CB 1.770 40.987 39.000 0.362 0.000 1.151 327 F HN -0.127 nan 8.300 nan 0.000 0.474 328 L N 5.026 126.383 121.223 0.224 0.000 2.436 328 L HA 0.560 4.899 4.340 -0.000 0.000 0.268 328 L C -1.984 174.878 176.870 -0.013 0.000 0.974 328 L CA -0.437 54.503 54.840 0.166 0.000 0.826 328 L CB 1.590 43.657 42.059 0.013 0.000 1.291 328 L HN 0.520 nan 8.230 nan 0.000 0.406 329 F N 3.203 123.232 119.950 0.132 0.000 2.540 329 F HA 0.715 5.242 4.527 -0.001 0.000 0.317 329 F C 0.344 176.223 175.800 0.132 0.000 1.104 329 F CA -0.670 57.412 58.000 0.137 0.000 0.913 329 F CB 2.353 41.558 39.000 0.343 0.000 1.170 329 F HN 0.591 nan 8.300 nan 0.000 0.450 330 A N 3.436 126.385 122.820 0.215 0.000 2.709 330 A HA 0.599 4.919 4.320 -0.000 0.000 0.332 330 A C -1.633 176.081 177.584 0.217 0.000 1.241 330 A CA -0.419 51.798 52.037 0.300 0.000 0.782 330 A CB -0.285 18.983 19.000 0.448 0.000 1.109 330 A HN 0.642 nan 8.150 nan 0.000 0.472 331 Y N 0.610 120.955 120.300 0.075 0.000 2.301 331 Y HA 0.569 5.119 4.550 -0.000 0.000 0.328 331 Y C 1.082 176.806 175.900 -0.293 0.000 1.242 331 Y CA 0.067 58.147 58.100 -0.033 0.000 1.323 331 Y CB 1.692 40.154 38.460 0.004 0.000 1.266 331 Y HN 0.530 nan 8.280 nan 0.000 0.527 332 S N 0.287 115.869 115.700 -0.197 0.000 2.720 332 S HA 0.284 4.754 4.470 -0.000 0.000 0.278 332 S C -0.163 174.383 174.600 -0.090 0.000 1.172 332 S CA -0.481 57.509 58.200 -0.351 0.000 1.019 332 S CB 0.304 62.952 63.200 -0.919 0.000 1.049 332 S HN 0.767 nan 8.310 nan 0.000 0.483 333 T N 1.049 115.585 114.554 -0.030 0.000 3.214 333 T HA 0.323 4.673 4.350 -0.000 0.000 0.264 333 T C 0.239 174.934 174.700 -0.008 0.000 1.012 333 T CA -0.212 61.890 62.100 0.004 0.000 0.901 333 T CB -0.107 68.771 68.868 0.017 0.000 1.070 333 T HN 0.352 nan 8.240 nan 0.000 0.561 334 V N 5.068 124.986 119.914 0.007 0.000 2.508 334 V HA 0.251 4.371 4.120 -0.000 0.000 0.281 334 V C -1.218 174.800 176.094 -0.126 0.000 1.041 334 V CA -1.662 60.651 62.300 0.022 0.000 1.016 334 V CB 0.869 32.804 31.823 0.186 0.000 0.984 334 V HN 0.373 nan 8.190 nan 0.000 0.478 335 P HA 0.126 nan 4.420 nan 0.000 0.335 335 P C 0.744 177.719 177.300 -0.543 0.000 1.379 335 P CA 0.520 63.344 63.100 -0.459 0.000 0.794 335 P CB 0.793 32.102 31.700 -0.651 0.000 1.849 336 G N -4.195 104.267 108.800 -0.562 0.000 2.692 336 G HA2 0.203 4.163 3.960 -0.000 0.000 0.201 336 G HA3 0.203 4.163 3.960 -0.000 0.000 0.201 336 G C -0.352 174.359 174.900 -0.314 0.000 1.063 336 G CA 0.053 44.922 45.100 -0.386 0.000 0.790 336 G HN 0.370 nan 8.290 nan 0.000 0.599 337 Y N -1.348 118.844 120.300 -0.180 0.000 2.896 337 Y HA -0.352 4.197 4.550 -0.002 0.000 0.462 337 Y C 1.132 177.017 175.900 -0.026 0.000 1.200 337 Y CA 0.429 58.413 58.100 -0.193 0.000 2.460 337 Y CB -1.389 36.775 38.460 -0.493 0.000 1.236 337 Y HN 0.301 nan 8.280 nan 0.000 0.637 338 Y N -1.981 118.489 120.300 0.283 0.000 3.220 338 Y HA -0.208 4.345 4.550 0.005 0.000 0.214 338 Y C 0.814 176.861 175.900 0.246 0.000 1.166 338 Y CA 0.809 59.044 58.100 0.225 0.000 1.264 338 Y CB -1.986 36.537 38.460 0.105 0.000 1.324 338 Y HN 0.394 nan 8.280 nan 0.000 0.586 339 S N -1.636 114.304 115.700 0.399 0.000 2.519 339 S HA 0.150 4.619 4.470 -0.000 0.000 0.245 339 S C 0.716 175.398 174.600 0.136 0.000 1.152 339 S CA -0.513 57.806 58.200 0.198 0.000 1.175 339 S CB -0.222 63.008 63.200 0.050 0.000 0.829 339 S HN 0.558 nan 8.310 nan 0.000 0.472 340 W N 0.785 122.129 121.300 0.073 0.000 2.798 340 W HA 0.375 5.034 4.660 -0.001 0.000 0.260 340 W C 2.102 178.651 176.519 0.050 0.000 1.165 340 W CA -0.230 57.148 57.345 0.055 0.000 1.501 340 W CB 0.213 29.710 29.460 0.061 0.000 1.023 340 W HN 0.286 nan 8.180 nan 0.000 0.615 341 R N -1.513 119.165 120.500 0.297 0.000 2.554 341 R HA 0.179 4.519 4.340 -0.000 0.000 0.121 341 R C -0.033 176.347 176.300 0.133 0.000 0.888 341 R CA 0.456 56.661 56.100 0.175 0.000 2.274 341 R CB -0.354 30.042 30.300 0.160 0.000 1.574 341 R HN -0.204 nan 8.270 nan 0.000 0.511 342 S N 4.194 119.987 115.700 0.154 0.000 2.531 342 S HA 0.327 4.797 4.470 -0.000 0.000 0.279 342 S C -2.301 172.353 174.600 0.090 0.000 1.305 342 S CA -0.775 57.482 58.200 0.095 0.000 1.058 342 S CB 1.125 64.365 63.200 0.066 0.000 0.899 342 S HN 0.232 nan 8.310 nan 0.000 0.493 343 P HA 0.144 nan 4.420 nan 0.000 0.274 343 P C 0.173 177.497 177.300 0.039 0.000 1.260 343 P CA -0.452 62.674 63.100 0.043 0.000 0.793 343 P CB 0.221 31.936 31.700 0.026 0.000 1.048 344 G N 0.549 109.371 108.800 0.036 0.000 2.343 344 G HA2 0.071 4.031 3.960 -0.000 0.000 0.254 344 G HA3 0.071 4.031 3.960 -0.000 0.000 0.254 344 G C 0.683 175.592 174.900 0.015 0.000 1.277 344 G CA -0.429 44.690 45.100 0.031 0.000 0.909 344 G HN 0.430 nan 8.290 nan 0.000 0.502 345 R N 1.511 122.016 120.500 0.008 0.000 2.397 345 R HA 0.294 4.634 4.340 -0.000 0.000 0.241 345 R C 1.091 177.409 176.300 0.030 0.000 0.914 345 R CA 0.534 56.636 56.100 0.005 0.000 1.071 345 R CB 0.382 30.666 30.300 -0.027 0.000 1.116 345 R HN 0.961 nan 8.270 nan 0.000 0.524 346 G N 1.163 109.977 108.800 0.024 0.000 2.719 346 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.686 346 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.686 346 G C -0.266 174.651 174.900 0.028 0.000 1.201 346 G CA -0.358 44.762 45.100 0.033 0.000 0.768 346 G HN 0.220 nan 8.290 nan 0.000 0.629 347 S N 0.956 116.678 115.700 0.037 0.000 2.568 347 S HA 0.284 4.754 4.470 -0.000 0.000 0.282 347 S C 1.304 176.022 174.600 0.195 0.000 1.338 347 S CA 0.604 58.829 58.200 0.042 0.000 1.045 347 S CB 0.721 63.990 63.200 0.115 0.000 0.873 347 S HN 0.809 nan 8.310 nan 0.000 0.516 348 W N 1.555 122.929 121.300 0.123 0.000 2.358 348 W HA -0.055 4.602 4.660 -0.004 0.000 0.303 348 W C 2.018 178.679 176.519 0.236 0.000 1.208 348 W CA 0.122 57.541 57.345 0.124 0.000 1.274 348 W CB -1.445 28.014 29.460 -0.002 0.000 1.138 348 W HN 0.911 nan 8.180 nan 0.000 0.515 349 F N 1.024 121.191 119.950 0.361 0.000 2.046 349 F HA -0.257 4.270 4.527 -0.000 0.000 0.297 349 F C 2.241 178.161 175.800 0.199 0.000 1.123 349 F CA 2.039 60.199 58.000 0.266 0.000 1.199 349 F CB -1.034 38.101 39.000 0.224 0.000 0.972 349 F HN -0.323 nan 8.300 nan 0.000 0.474 350 V N 0.778 120.743 119.914 0.084 0.000 2.287 350 V HA -0.371 3.748 4.120 -0.000 0.000 0.248 350 V C 2.509 178.570 176.094 -0.053 0.000 1.053 350 V CA 2.384 64.623 62.300 -0.101 0.000 1.027 350 V CB -0.981 30.856 31.823 0.024 0.000 0.646 350 V HN 0.540 nan 8.190 nan 0.000 0.447 351 Q N -0.288 119.556 119.800 0.073 0.000 2.050 351 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 351 Q C 2.285 178.321 176.000 0.061 0.000 0.980 351 Q CA 2.076 57.930 55.803 0.085 0.000 0.840 351 Q CB -0.316 28.525 28.738 0.171 0.000 0.898 351 Q HN 0.626 nan 8.270 nan 0.000 0.424 352 A N 1.035 123.916 122.820 0.103 0.000 1.859 352 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 352 A C 2.036 179.615 177.584 -0.008 0.000 1.198 352 A CA 1.666 53.754 52.037 0.084 0.000 0.629 352 A CB -1.184 17.914 19.000 0.164 0.000 0.830 352 A HN 0.510 nan 8.150 nan 0.000 0.446 353 L N 0.001 121.145 121.223 -0.132 0.000 1.963 353 L HA -0.266 4.074 4.340 -0.000 0.000 0.220 353 L C 2.630 179.424 176.870 -0.126 0.000 1.076 353 L CA 2.622 57.347 54.840 -0.193 0.000 0.772 353 L CB -1.058 40.737 42.059 -0.439 0.000 0.892 353 L HN 0.531 nan 8.230 nan 0.000 0.435 354 C N -1.192 118.038 119.300 -0.117 0.000 2.393 354 C HA -0.210 4.250 4.460 -0.000 0.000 0.276 354 C C 3.237 178.183 174.990 -0.073 0.000 1.215 354 C CA 1.350 60.312 59.018 -0.093 0.000 1.743 354 C CB -1.273 26.429 27.740 -0.062 0.000 2.044 354 C HN 0.828 nan 8.230 nan 0.000 0.464 355 S N 0.781 116.461 115.700 -0.034 0.000 2.365 355 S HA -0.174 4.296 4.470 -0.000 0.000 0.221 355 S C 1.639 176.238 174.600 -0.003 0.000 1.037 355 S CA 2.110 60.303 58.200 -0.013 0.000 1.060 355 S CB -0.508 62.703 63.200 0.018 0.000 0.974 355 S HN 0.590 nan 8.310 nan 0.000 0.427 356 I N 0.901 121.486 120.570 0.026 0.000 2.530 356 I HA -0.127 4.043 4.170 -0.000 0.000 0.257 356 I C 2.226 178.385 176.117 0.070 0.000 1.179 356 I CA 0.557 61.907 61.300 0.085 0.000 1.440 356 I CB -0.300 37.749 38.000 0.083 0.000 1.087 356 I HN 0.319 nan 8.210 nan 0.000 0.440 357 L N 0.520 121.730 121.223 -0.021 0.000 2.131 357 L HA -0.097 4.242 4.340 -0.000 0.000 0.206 357 L C 2.369 179.181 176.870 -0.097 0.000 1.087 357 L CA 1.679 56.472 54.840 -0.078 0.000 0.767 357 L CB -0.611 41.313 42.059 -0.224 0.000 0.917 357 L HN 0.187 nan 8.230 nan 0.000 0.441 358 E N -0.785 119.353 120.200 -0.104 0.000 2.031 358 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 358 E C 1.981 178.510 176.600 -0.118 0.000 0.994 358 E CA 1.403 57.734 56.400 -0.114 0.000 0.800 358 E CB -0.043 29.598 29.700 -0.100 0.000 0.752 358 E HN 0.346 nan 8.360 nan 0.000 0.447 359 E N 0.126 120.247 120.200 -0.132 0.000 2.106 359 E HA -0.149 4.200 4.350 -0.000 0.000 0.192 359 E C 1.247 177.549 176.600 -0.497 0.000 0.984 359 E CA 1.271 57.491 56.400 -0.300 0.000 0.806 359 E CB 0.150 29.671 29.700 -0.299 0.000 0.750 359 E HN 0.349 nan 8.360 nan 0.000 0.458 360 H N -2.381 116.693 119.070 0.006 0.000 2.923 360 H HA 0.288 4.843 4.556 -0.000 0.000 0.268 360 H C 1.463 176.829 175.328 0.063 0.000 1.148 360 H CA 0.464 56.534 56.048 0.036 0.000 1.146 360 H CB 0.738 30.525 29.762 0.043 0.000 1.607 360 H HN 0.250 nan 8.280 nan 0.000 0.566 361 G N 1.466 110.331 108.800 0.108 0.000 2.532 361 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.222 361 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.222 361 G C 1.167 176.199 174.900 0.220 0.000 1.102 361 G CA 0.813 45.991 45.100 0.129 0.000 0.742 361 G HN 0.158 nan 8.290 nan 0.000 0.577 362 K N 0.609 121.103 120.400 0.156 0.000 2.646 362 K HA 0.221 4.541 4.320 -0.000 0.000 0.206 362 K C 0.230 176.942 176.600 0.187 0.000 1.069 362 K CA 0.334 56.727 56.287 0.176 0.000 1.067 362 K CB 0.775 33.329 32.500 0.089 0.000 0.807 362 K HN 0.436 nan 8.250 nan 0.000 0.482 363 D N -0.965 119.582 120.400 0.245 0.000 2.475 363 D HA 0.043 4.682 4.640 -0.000 0.000 0.306 363 D C 0.081 176.593 176.300 0.354 0.000 1.304 363 D CA -0.140 54.012 54.000 0.254 0.000 0.862 363 D CB 0.573 41.490 40.800 0.194 0.000 1.306 363 D HN 0.021 nan 8.370 nan 0.000 0.494 364 L N 0.999 122.412 121.223 0.318 0.000 2.354 364 L HA 0.397 4.737 4.340 -0.000 0.000 0.264 364 L C 0.056 176.832 176.870 -0.157 0.000 1.008 364 L CA -0.873 54.067 54.840 0.167 0.000 0.819 364 L CB 2.889 44.992 42.059 0.074 0.000 1.339 364 L HN -0.122 nan 8.230 nan 0.000 0.420 365 E N 1.168 121.078 120.200 -0.483 0.000 2.331 365 E HA 0.045 4.395 4.350 -0.000 0.000 0.272 365 E C 0.733 177.123 176.600 -0.351 0.000 1.036 365 E CA -0.268 55.617 56.400 -0.858 0.000 0.864 365 E CB 1.530 30.758 29.700 -0.787 0.000 1.035 365 E HN 0.524 nan 8.360 nan 0.000 0.408 366 I N 4.538 124.912 120.570 -0.327 0.000 2.147 366 I HA -0.375 3.794 4.170 -0.000 0.000 0.245 366 I C 1.910 178.023 176.117 -0.007 0.000 1.059 366 I CA 1.753 62.983 61.300 -0.117 0.000 1.320 366 I CB -0.126 37.803 38.000 -0.119 0.000 1.021 366 I HN 0.607 nan 8.210 nan 0.000 0.415 367 M N -0.577 119.005 119.600 -0.030 0.000 2.213 367 M HA -0.214 4.266 4.480 -0.000 0.000 0.263 367 M C 2.220 178.530 176.300 0.017 0.000 1.062 367 M CA 1.606 56.919 55.300 0.020 0.000 1.105 367 M CB -1.194 31.412 32.600 0.011 0.000 1.385 367 M HN 0.438 nan 8.290 nan 0.000 0.417 368 Q N -0.130 119.653 119.800 -0.028 0.000 2.020 368 Q HA -0.131 4.208 4.340 -0.000 0.000 0.202 368 Q C 2.148 178.152 176.000 0.006 0.000 0.982 368 Q CA 1.383 57.173 55.803 -0.020 0.000 0.838 368 Q CB -0.184 28.524 28.738 -0.050 0.000 0.899 368 Q HN 0.467 nan 8.270 nan 0.000 0.423 369 I N 0.863 121.444 120.570 0.018 0.000 2.127 369 I HA -0.338 3.832 4.170 -0.000 0.000 0.241 369 I C 2.318 178.497 176.117 0.103 0.000 1.075 369 I CA 1.289 62.626 61.300 0.063 0.000 1.334 369 I CB -0.392 37.668 38.000 0.101 0.000 1.040 369 I HN 0.206 nan 8.210 nan 0.000 0.405 370 L N -0.069 121.239 121.223 0.142 0.000 2.042 370 L HA -0.232 4.107 4.340 -0.000 0.000 0.210 370 L C 2.622 179.595 176.870 0.172 0.000 1.076 370 L CA 1.665 56.627 54.840 0.202 0.000 0.749 370 L CB -1.050 41.151 42.059 0.236 0.000 0.893 370 L HN 0.304 nan 8.230 nan 0.000 0.432 371 T N -0.865 113.759 114.554 0.117 0.000 2.788 371 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 371 T C 2.024 176.779 174.700 0.091 0.000 1.044 371 T CA 1.045 63.203 62.100 0.097 0.000 1.139 371 T CB -0.144 68.761 68.868 0.061 0.000 0.867 371 T HN 0.291 nan 8.240 nan 0.000 0.454 372 R N 0.329 120.873 120.500 0.073 0.000 2.092 372 R HA -0.010 4.329 4.340 -0.000 0.000 0.231 372 R C 2.447 178.805 176.300 0.097 0.000 1.119 372 R CA 0.848 56.983 56.100 0.059 0.000 0.970 372 R CB -0.563 29.752 30.300 0.024 0.000 0.864 372 R HN 0.254 nan 8.270 nan 0.000 0.440 373 V N 1.698 121.694 119.914 0.137 0.000 2.427 373 V HA -0.234 3.885 4.120 -0.000 0.000 0.248 373 V C 1.699 177.939 176.094 0.243 0.000 1.051 373 V CA 1.631 64.045 62.300 0.190 0.000 1.048 373 V CB -0.521 31.435 31.823 0.222 0.000 0.666 373 V HN 0.312 nan 8.190 nan 0.000 0.456 374 N N 0.484 119.317 118.700 0.223 0.000 2.043 374 N HA -0.195 4.544 4.740 -0.000 0.000 0.193 374 N C 1.686 177.296 175.510 0.166 0.000 1.037 374 N CA 1.983 55.155 53.050 0.205 0.000 0.851 374 N CB -0.555 38.026 38.487 0.156 0.000 1.027 374 N HN 0.593 nan 8.380 nan 0.000 0.422 375 D N 0.132 120.604 120.400 0.120 0.000 2.097 375 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 375 D C 2.034 178.381 176.300 0.078 0.000 0.989 375 D CA 1.016 55.066 54.000 0.085 0.000 0.827 375 D CB 0.007 40.839 40.800 0.053 0.000 0.966 375 D HN 0.081 nan 8.370 nan 0.000 0.456 376 R N -0.099 120.450 120.500 0.083 0.000 2.096 376 R HA -0.126 4.214 4.340 -0.000 0.000 0.240 376 R C 2.162 178.514 176.300 0.086 0.000 1.139 376 R CA 1.703 57.834 56.100 0.051 0.000 0.952 376 R CB -0.802 29.550 30.300 0.086 0.000 0.854 376 R HN 0.156 nan 8.270 nan 0.000 0.436 377 V N 0.893 120.948 119.914 0.235 0.000 2.358 377 V HA -0.085 4.034 4.120 -0.000 0.000 0.246 377 V C 1.687 178.008 176.094 0.378 0.000 1.047 377 V CA 1.561 64.093 62.300 0.387 0.000 1.035 377 V CB -0.843 31.257 31.823 0.461 0.000 0.658 377 V HN 0.545 nan 8.190 nan 0.000 0.452 378 A N -0.994 121.991 122.820 0.274 0.000 2.253 378 A HA -0.088 4.231 4.320 -0.000 0.000 0.225 378 A C 0.905 178.645 177.584 0.259 0.000 1.521 378 A CA 0.566 52.769 52.037 0.277 0.000 1.494 378 A CB -1.623 17.468 19.000 0.151 0.000 0.804 378 A HN 0.857 nan 8.150 nan 0.000 0.614 379 H N -3.565 115.349 119.070 -0.259 0.000 2.893 379 H HA -0.248 4.307 4.556 -0.002 0.000 0.298 379 H C -0.664 174.135 175.328 -0.883 0.000 1.083 379 H CA 1.978 57.562 56.048 -0.774 0.000 1.176 379 H CB -1.449 27.303 29.762 -1.683 0.000 1.339 379 H HN 0.652 nan 8.280 nan 0.000 0.358 380 F N -0.098 119.844 119.950 -0.013 0.000 2.613 380 F HA 0.514 5.042 4.527 0.002 0.000 0.310 380 F C 0.064 175.875 175.800 0.018 0.000 1.085 380 F CA -0.223 57.801 58.000 0.041 0.000 0.945 380 F CB 1.902 40.955 39.000 0.089 0.000 1.298 380 F HN 0.243 nan 8.300 nan 0.000 0.455 381 H N -0.688 118.398 119.070 0.027 0.000 2.823 381 H HA 0.019 4.574 4.556 -0.001 0.000 0.231 381 H C -1.872 173.485 175.328 0.048 0.000 1.193 381 H CA -1.073 54.992 56.048 0.029 0.000 1.787 381 H CB -0.207 29.584 29.762 0.047 0.000 1.646 381 H HN 0.522 nan 8.280 nan 0.000 0.441 382 E N 1.754 121.967 120.200 0.023 0.000 2.257 382 E HA 0.186 4.536 4.350 -0.000 0.000 0.278 382 E C 0.126 176.847 176.600 0.201 0.000 1.049 382 E CA -0.405 56.000 56.400 0.009 0.000 0.876 382 E CB 0.694 30.332 29.700 -0.103 0.000 1.035 382 E HN 0.425 nan 8.360 nan 0.000 0.419 383 K N 4.125 124.593 120.400 0.113 0.000 2.430 383 K HA -0.062 4.258 4.320 -0.000 0.000 0.280 383 K C -0.479 176.154 176.600 0.056 0.000 1.063 383 K CA 0.120 56.459 56.287 0.086 0.000 1.071 383 K CB 0.248 32.776 32.500 0.047 0.000 0.899 383 K HN 0.377 nan 8.250 nan 0.000 0.473 384 K N 3.799 124.135 120.400 -0.107 0.000 2.491 384 K HA -0.123 4.197 4.320 -0.000 0.000 0.279 384 K C -0.002 176.199 176.600 -0.665 0.000 1.026 384 K CA 0.616 56.495 56.287 -0.681 0.000 1.070 384 K CB 0.546 32.885 32.500 -0.269 0.000 0.887 384 K HN 0.546 nan 8.250 nan 0.000 0.481 385 Q N 2.366 121.518 119.800 -1.080 0.000 2.495 385 Q HA 0.710 5.050 4.340 -0.000 0.000 0.287 385 Q C -1.643 174.227 176.000 -0.215 0.000 1.078 385 Q CA -0.845 54.727 55.803 -0.385 0.000 0.793 385 Q CB 2.037 30.720 28.738 -0.091 0.000 1.459 385 Q HN 0.648 nan 8.270 nan 0.000 0.422 386 I N 2.086 122.629 120.570 -0.044 0.000 2.787 386 I HA 0.503 4.673 4.170 -0.000 0.000 0.294 386 I C -2.602 173.539 176.117 0.039 0.000 1.365 386 I CA -2.245 59.081 61.300 0.043 0.000 1.029 386 I CB 2.402 40.416 38.000 0.024 0.000 1.313 386 I HN 0.645 nan 8.210 nan 0.000 0.431 387 P HA 0.167 nan 4.420 nan 0.000 0.274 387 P C -1.141 176.184 177.300 0.041 0.000 1.237 387 P CA -0.309 62.775 63.100 -0.027 0.000 0.793 387 P CB 1.268 32.901 31.700 -0.112 0.000 0.977 388 C N 2.178 121.507 119.300 0.048 0.000 2.351 388 C HA 0.556 5.016 4.460 -0.000 0.000 0.326 388 C C -0.487 174.595 174.990 0.154 0.000 1.272 388 C CA -0.319 58.747 59.018 0.080 0.000 1.650 388 C CB 0.079 27.838 27.740 0.031 0.000 2.257 388 C HN 0.354 nan 8.230 nan 0.000 0.505 389 V N 7.453 127.456 119.914 0.148 0.000 2.357 389 V HA 0.516 4.636 4.120 -0.000 0.000 0.284 389 V C 0.214 176.406 176.094 0.164 0.000 1.018 389 V CA -0.233 62.181 62.300 0.190 0.000 0.841 389 V CB 1.067 32.998 31.823 0.180 0.000 0.991 389 V HN 0.840 nan 8.190 nan 0.000 0.437 393 M N 3.847 123.585 119.600 0.230 0.000 2.504 393 M HA 0.460 4.940 4.480 -0.000 0.000 0.370 393 M C -0.869 175.569 176.300 0.230 0.000 1.110 393 M CA -0.031 55.398 55.300 0.215 0.000 0.938 393 M CB 0.676 33.437 32.600 0.268 0.000 1.460 393 M HN 0.503 nan 8.290 nan 0.000 0.535 394 L N 0.684 122.042 121.223 0.224 0.000 2.456 394 L HA 0.201 4.541 4.340 -0.000 0.000 0.272 394 L C 1.505 178.480 176.870 0.175 0.000 1.189 394 L CA 0.883 55.887 54.840 0.273 0.000 0.846 394 L CB 0.567 42.797 42.059 0.284 0.000 1.111 394 L HN 0.491 nan 8.230 nan 0.000 0.475 395 T N -1.698 112.942 114.554 0.144 0.000 3.085 395 T HA 0.409 4.759 4.350 -0.000 0.000 0.264 395 T C 0.476 175.057 174.700 -0.197 0.000 1.019 395 T CA -0.291 61.811 62.100 0.004 0.000 0.910 395 T CB 0.192 69.092 68.868 0.053 0.000 1.059 395 T HN 0.337 nan 8.240 nan 0.000 0.542 396 K N 0.509 120.649 120.400 -0.433 0.000 2.578 396 K HA 0.444 4.764 4.320 -0.000 0.000 0.287 396 K C -1.559 174.841 176.600 -0.333 0.000 1.010 396 K CA -0.601 55.344 56.287 -0.570 0.000 0.889 396 K CB 1.711 33.492 32.500 -1.199 0.000 1.514 396 K HN 0.160 nan 8.250 nan 0.000 0.424 397 E N 1.119 121.245 120.200 -0.123 0.000 2.313 397 E HA 0.225 4.574 4.350 -0.000 0.000 0.276 397 E C -0.817 175.849 176.600 0.111 0.000 1.031 397 E CA -0.713 55.693 56.400 0.011 0.000 0.857 397 E CB 0.977 30.735 29.700 0.096 0.000 1.040 397 E HN 0.218 nan 8.360 nan 0.000 0.408 398 L N 4.364 125.607 121.223 0.034 0.000 2.287 398 L HA 0.343 4.683 4.340 -0.000 0.000 0.287 398 L C -1.732 174.943 176.870 -0.327 0.000 1.022 398 L CA -0.438 54.401 54.840 -0.002 0.000 0.814 398 L CB 0.301 42.316 42.059 -0.072 0.000 1.217 398 L HN 0.392 nan 8.230 nan 0.000 0.420 399 Y N 4.576 124.791 120.300 -0.141 0.000 2.391 399 Y HA 0.371 4.921 4.550 -0.001 0.000 0.341 399 Y C 0.024 175.837 175.900 -0.145 0.000 0.965 399 Y CA -0.337 57.681 58.100 -0.138 0.000 1.067 399 Y CB 1.647 40.101 38.460 -0.011 0.000 1.199 399 Y HN 0.516 nan 8.280 nan 0.000 0.450 400 F N 0.452 120.512 119.950 0.184 0.000 2.769 400 F HA 0.013 4.540 4.527 0.000 0.000 0.304 400 F C 1.508 177.336 175.800 0.046 0.000 1.158 400 F CA 0.225 58.267 58.000 0.069 0.000 1.398 400 F CB -0.461 38.549 39.000 0.016 0.000 1.094 400 F HN 0.463 nan 8.300 nan 0.000 0.553 401 S N -1.814 114.029 115.700 0.238 0.000 3.200 401 S HA 0.184 4.654 4.470 -0.000 0.000 0.173 401 S C 0.638 175.299 174.600 0.101 0.000 0.768 401 S CA -0.142 58.139 58.200 0.134 0.000 1.018 401 S CB 0.054 63.312 63.200 0.097 0.000 0.769 401 S HN 0.223 nan 8.310 nan 0.000 0.736 402 H N 0.000 119.071 119.070 0.002 0.000 2.539 402 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 402 H CA 0.000 56.049 56.048 0.002 0.000 1.023 402 H CB 0.000 29.763 29.762 0.002 0.000 1.292 402 H HN 0.000 nan 8.280 nan 0.000 0.496