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 2acf_1_B DATA FIRST_RESID 183 DATA SEQUENCE MPVNQFTGYL KLTDNVAIKC VDIVKEAQSA NPMVIVNAAN IHLKHGGGVA DATA SEQUENCE GALNKATNGA MQKESDDYIK LNGPLTVGGS CLLSGHNLAK KCLHVVGPNL DATA SEQUENCE NAGEDIQLLK AAYENFNSQD ILLAPLLSAG IFGAKPLQSL QVCVQTVRTQ DATA SEQUENCE VYIAVNDKAL YEQVVMDYLD NLK 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 183 M HA 0.000 nan 4.480 nan 0.000 0.227 183 M C 0.000 176.270 176.300 -0.050 0.000 1.140 183 M CA 0.000 55.275 55.300 -0.043 0.000 0.988 183 M CB 0.000 32.570 32.600 -0.049 0.000 1.302 184 P HA 0.290 nan 4.420 nan 0.000 0.265 184 P C -0.643 176.603 177.300 -0.089 0.000 1.187 184 P CA -0.429 62.633 63.100 -0.063 0.000 0.766 184 P CB 0.199 31.860 31.700 -0.065 0.000 0.820 185 V N -1.117 118.744 119.914 -0.088 0.000 2.975 185 V HA 0.518 4.637 4.120 -0.002 0.000 0.318 185 V C 0.152 176.150 176.094 -0.160 0.000 1.077 185 V CA -1.111 61.120 62.300 -0.116 0.000 1.000 185 V CB 1.279 33.059 31.823 -0.071 0.000 1.066 185 V HN 0.613 nan 8.190 nan 0.000 0.452 186 N N 1.305 119.852 118.700 -0.254 0.000 2.714 186 N HA -0.152 4.587 4.740 -0.002 0.000 0.253 186 N C -0.311 174.912 175.510 -0.478 0.000 1.024 186 N CA 0.924 53.763 53.050 -0.351 0.000 0.726 186 N CB -0.841 37.684 38.487 0.064 0.000 0.908 186 N HN 0.875 nan 8.380 nan 0.000 0.542 187 Q N 0.241 119.653 119.800 -0.646 0.000 2.673 187 Q HA 0.272 4.610 4.340 -0.002 0.000 0.224 187 Q C -0.276 175.432 176.000 -0.486 0.000 1.226 187 Q CA 0.061 55.625 55.803 -0.399 0.000 1.019 187 Q CB -0.297 28.288 28.738 -0.256 0.000 1.312 187 Q HN 0.238 nan 8.270 nan 0.000 0.566 188 F N 0.519 120.328 119.950 -0.234 0.000 2.405 188 F HA 0.414 4.940 4.527 -0.002 0.000 0.355 188 F C 0.916 176.704 175.800 -0.020 0.000 1.121 188 F CA -0.383 57.462 58.000 -0.258 0.000 1.112 188 F CB 1.747 40.142 39.000 -1.009 0.000 1.126 188 F HN -0.016 nan 8.300 nan 0.000 0.481 189 T N 0.906 115.655 114.554 0.325 0.000 2.896 189 T HA 0.551 4.900 4.350 -0.002 0.000 0.297 189 T C 0.356 175.186 174.700 0.217 0.000 1.108 189 T CA -0.004 62.242 62.100 0.243 0.000 1.004 189 T CB 1.448 70.373 68.868 0.095 0.000 1.159 189 T HN 1.022 nan 8.240 nan 0.000 0.499 190 G N 1.261 110.142 108.800 0.135 0.000 2.136 190 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.242 190 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.242 190 G C -0.330 174.527 174.900 -0.072 0.000 0.989 190 G CA 0.374 45.474 45.100 -0.001 0.000 0.682 190 G HN 0.677 nan 8.290 nan 0.000 0.522 191 Y N -1.309 119.051 120.300 0.100 0.000 2.335 191 Y HA 0.639 5.188 4.550 -0.003 0.000 0.323 191 Y C 0.558 176.524 175.900 0.110 0.000 1.224 191 Y CA -1.114 57.064 58.100 0.130 0.000 1.241 191 Y CB 1.418 40.002 38.460 0.207 0.000 1.235 191 Y HN 0.192 nan 8.280 nan 0.000 0.492 192 L N 3.782 125.161 121.223 0.260 0.000 2.257 192 L HA 0.375 4.714 4.340 -0.002 0.000 0.290 192 L C -0.757 176.201 176.870 0.147 0.000 1.044 192 L CA -0.682 54.269 54.840 0.184 0.000 0.810 192 L CB 0.251 42.419 42.059 0.183 0.000 1.193 192 L HN 0.470 nan 8.230 nan 0.000 0.425 193 K N 5.898 126.357 120.400 0.098 0.000 2.349 193 K HA 0.193 4.512 4.320 -0.002 0.000 0.289 193 K C 0.649 177.258 176.600 0.015 0.000 1.064 193 K CA -0.072 56.236 56.287 0.034 0.000 0.947 193 K CB 0.962 33.475 32.500 0.023 0.000 1.007 193 K HN 0.721 nan 8.250 nan 0.000 0.478 194 L N 1.476 122.681 121.223 -0.030 0.000 2.168 194 L HA -0.016 4.323 4.340 -0.002 0.000 0.203 194 L C 1.298 178.170 176.870 0.004 0.000 1.078 194 L CA 0.768 55.596 54.840 -0.021 0.000 0.780 194 L CB -0.060 41.895 42.059 -0.174 0.000 0.939 194 L HN 0.747 nan 8.230 nan 0.000 0.451 195 T N -6.162 108.365 114.554 -0.045 0.000 2.804 195 T HA 0.235 4.584 4.350 -0.002 0.000 0.290 195 T C 0.192 174.856 174.700 -0.061 0.000 1.099 195 T CA -0.693 61.386 62.100 -0.035 0.000 1.011 195 T CB 1.595 70.439 68.868 -0.041 0.000 1.291 195 T HN -0.187 nan 8.240 nan 0.000 0.523 196 D N 0.752 121.121 120.400 -0.052 0.000 2.310 196 D HA -0.049 4.590 4.640 -0.002 0.000 0.212 196 D C 1.474 177.715 176.300 -0.098 0.000 0.965 196 D CA 1.065 55.030 54.000 -0.058 0.000 0.879 196 D CB -0.008 40.769 40.800 -0.039 0.000 0.921 196 D HN 0.721 nan 8.370 nan 0.000 0.510 197 N N -0.406 118.220 118.700 -0.124 0.000 2.159 197 N HA -0.018 4.720 4.740 -0.002 0.000 0.217 197 N C -0.480 174.878 175.510 -0.254 0.000 1.223 197 N CA 0.002 52.946 53.050 -0.178 0.000 0.896 197 N CB 1.063 39.474 38.487 -0.126 0.000 1.064 197 N HN -0.142 nan 8.380 nan 0.000 0.518 198 V N 1.274 121.047 119.914 -0.236 0.000 2.409 198 V HA 0.802 4.920 4.120 -0.002 0.000 0.291 198 V C -0.198 175.744 176.094 -0.252 0.000 1.020 198 V CA -0.856 61.284 62.300 -0.267 0.000 0.848 198 V CB 1.093 32.780 31.823 -0.227 0.000 0.990 198 V HN 0.415 nan 8.190 nan 0.000 0.430 199 A N 5.247 127.885 122.820 -0.303 0.000 2.423 199 A HA 0.979 5.298 4.320 -0.002 0.000 0.304 199 A C -1.165 176.488 177.584 0.115 0.000 1.104 199 A CA -0.651 51.320 52.037 -0.111 0.000 0.757 199 A CB 1.795 20.686 19.000 -0.181 0.000 1.313 199 A HN 0.850 nan 8.150 nan 0.000 0.423 200 I N 0.132 120.895 120.570 0.321 0.000 2.802 200 I HA 0.669 4.838 4.170 -0.002 0.000 0.298 200 I C -1.003 175.327 176.117 0.354 0.000 1.176 200 I CA -0.601 60.909 61.300 0.350 0.000 1.025 200 I CB 2.025 40.117 38.000 0.153 0.000 1.243 200 I HN 0.749 nan 8.210 nan 0.000 0.424 201 K N 5.697 126.207 120.400 0.184 0.000 2.523 201 K HA 0.377 4.695 4.320 -0.002 0.000 0.257 201 K C -1.816 174.646 176.600 -0.230 0.000 0.932 201 K CA -0.653 55.490 56.287 -0.240 0.000 0.812 201 K CB 1.916 33.916 32.500 -0.834 0.000 1.326 201 K HN 0.696 nan 8.250 nan 0.000 0.433 202 C N 4.694 123.644 119.300 -0.583 0.000 2.289 202 C HA 0.690 5.148 4.460 -0.002 0.000 0.340 202 C C -0.525 174.317 174.990 -0.246 0.000 1.152 202 C CA -0.045 58.717 59.018 -0.427 0.000 1.650 202 C CB -1.090 26.259 27.740 -0.651 0.000 2.203 202 C HN 0.488 nan 8.230 nan 0.000 0.511 203 V N 6.594 126.434 119.914 -0.125 0.000 3.108 203 V HA 0.372 4.490 4.120 -0.002 0.000 0.287 203 V C -1.028 175.052 176.094 -0.025 0.000 1.436 203 V CA -0.542 61.707 62.300 -0.085 0.000 1.001 203 V CB 1.987 33.749 31.823 -0.101 0.000 1.141 203 V HN 0.852 nan 8.190 nan 0.000 0.443 204 D N 4.499 124.889 120.400 -0.017 0.000 2.383 204 D HA 0.102 4.741 4.640 -0.002 0.000 0.252 204 D C 1.107 177.417 176.300 0.017 0.000 1.166 204 D CA 0.004 54.006 54.000 0.004 0.000 0.879 204 D CB 1.562 42.362 40.800 -0.001 0.000 1.164 204 D HN 0.675 nan 8.370 nan 0.000 0.462 205 I N 3.931 124.521 120.570 0.032 0.000 2.361 205 I HA -0.251 3.917 4.170 -0.002 0.000 0.251 205 I C 1.839 177.975 176.117 0.031 0.000 1.133 205 I CA 0.743 62.071 61.300 0.047 0.000 1.413 205 I CB 0.349 38.379 38.000 0.050 0.000 1.073 205 I HN 0.328 nan 8.210 nan 0.000 0.424 206 V N 1.068 120.991 119.914 0.016 0.000 2.307 206 V HA -0.279 3.840 4.120 -0.002 0.000 0.245 206 V C 2.377 178.472 176.094 0.001 0.000 1.045 206 V CA 1.931 64.234 62.300 0.006 0.000 1.024 206 V CB -0.643 31.182 31.823 0.003 0.000 0.651 206 V HN 0.387 nan 8.190 nan 0.000 0.449 207 K N -0.171 120.228 120.400 -0.001 0.000 2.097 207 K HA -0.228 4.091 4.320 -0.002 0.000 0.206 207 K C 2.182 178.776 176.600 -0.010 0.000 1.049 207 K CA 1.611 57.892 56.287 -0.010 0.000 0.933 207 K CB -0.142 32.350 32.500 -0.014 0.000 0.717 207 K HN 0.383 nan 8.250 nan 0.000 0.442 208 E N 1.182 121.387 120.200 0.008 0.000 2.072 208 E HA -0.137 4.212 4.350 -0.002 0.000 0.191 208 E C 1.768 178.374 176.600 0.010 0.000 0.985 208 E CA 1.402 57.819 56.400 0.029 0.000 0.801 208 E CB -0.142 29.615 29.700 0.094 0.000 0.750 208 E HN 0.275 nan 8.360 nan 0.000 0.452 209 A N 0.309 123.137 122.820 0.013 0.000 1.940 209 A HA -0.269 4.049 4.320 -0.002 0.000 0.219 209 A C 2.149 179.701 177.584 -0.053 0.000 1.176 209 A CA 1.850 53.878 52.037 -0.015 0.000 0.631 209 A CB -0.623 18.375 19.000 -0.003 0.000 0.814 209 A HN 0.376 nan 8.150 nan 0.000 0.446 210 Q N -0.409 119.367 119.800 -0.039 0.000 2.084 210 Q HA -0.113 4.226 4.340 -0.002 0.000 0.202 210 Q C 2.478 178.438 176.000 -0.068 0.000 0.978 210 Q CA 1.870 57.645 55.803 -0.046 0.000 0.844 210 Q CB -0.168 28.552 28.738 -0.031 0.000 0.898 210 Q HN 0.664 nan 8.270 nan 0.000 0.426 211 S N 0.332 115.989 115.700 -0.072 0.000 2.371 211 S HA -0.066 4.403 4.470 -0.002 0.000 0.224 211 S C 1.928 176.435 174.600 -0.155 0.000 1.029 211 S CA 1.020 59.166 58.200 -0.090 0.000 0.978 211 S CB -0.109 63.051 63.200 -0.067 0.000 0.833 211 S HN 0.475 nan 8.310 nan 0.000 0.466 212 A N 0.956 123.641 122.820 -0.225 0.000 2.081 212 A HA 0.208 4.526 4.320 -0.002 0.000 0.214 212 A C 0.829 178.154 177.584 -0.431 0.000 1.158 212 A CA 0.199 51.961 52.037 -0.459 0.000 0.724 212 A CB -0.575 17.941 19.000 -0.806 0.000 0.826 212 A HN 0.629 nan 8.150 nan 0.000 0.463 213 N N -0.425 118.121 118.700 -0.258 0.000 2.696 213 N HA -0.109 4.629 4.740 -0.002 0.000 0.256 213 N C -2.598 172.790 175.510 -0.203 0.000 1.031 213 N CA 0.210 53.148 53.050 -0.187 0.000 0.730 213 N CB -0.450 37.945 38.487 -0.152 0.000 0.894 213 N HN 0.250 nan 8.380 nan 0.000 0.544 214 P HA -0.016 nan 4.420 nan 0.000 0.271 214 P C 1.216 178.498 177.300 -0.029 0.000 1.218 214 P CA -0.365 62.688 63.100 -0.079 0.000 0.780 214 P CB 0.576 32.319 31.700 0.072 0.000 0.901 215 M N 0.735 120.339 119.600 0.007 0.000 2.159 215 M HA -0.018 4.460 4.480 -0.002 0.000 0.263 215 M C 0.504 176.796 176.300 -0.013 0.000 1.063 215 M CA 1.515 56.814 55.300 -0.002 0.000 1.110 215 M CB -0.571 32.036 32.600 0.011 0.000 1.374 215 M HN 0.089 nan 8.290 nan 0.000 0.411 216 V N 0.596 120.512 119.914 0.002 0.000 2.623 216 V HA 0.465 4.583 4.120 -0.002 0.000 0.304 216 V C -0.666 175.399 176.094 -0.048 0.000 1.054 216 V CA -0.955 61.318 62.300 -0.045 0.000 0.882 216 V CB 2.924 34.705 31.823 -0.070 0.000 1.002 216 V HN 0.153 nan 8.190 nan 0.000 0.424 217 I N 4.351 124.869 120.570 -0.085 0.000 2.493 217 I HA 0.618 4.787 4.170 -0.002 0.000 0.298 217 I C -0.663 175.340 176.117 -0.190 0.000 0.998 217 I CA -0.686 60.555 61.300 -0.098 0.000 1.137 217 I CB 1.952 39.911 38.000 -0.067 0.000 1.310 217 I HN 0.395 nan 8.210 nan 0.000 0.445 218 V N 6.560 126.345 119.914 -0.216 0.000 2.465 218 V HA 0.281 4.399 4.120 -0.002 0.000 0.279 218 V C -0.024 175.956 176.094 -0.191 0.000 1.045 218 V CA -0.535 61.608 62.300 -0.261 0.000 0.938 218 V CB 1.320 32.923 31.823 -0.366 0.000 0.986 218 V HN 0.709 nan 8.190 nan 0.000 0.467 219 N N 3.420 121.978 118.700 -0.237 0.000 2.456 219 N HA 0.493 5.232 4.740 -0.002 0.000 0.288 219 N C -0.107 175.373 175.510 -0.050 0.000 1.059 219 N CA -0.375 52.576 53.050 -0.165 0.000 0.946 219 N CB 1.720 40.043 38.487 -0.274 0.000 1.150 219 N HN 0.797 nan 8.380 nan 0.000 0.479 220 A N 2.520 125.328 122.820 -0.019 0.000 2.915 220 A HA 0.600 4.919 4.320 -0.002 0.000 0.292 220 A C 0.278 177.942 177.584 0.132 0.000 1.632 220 A CA -0.460 51.550 52.037 -0.046 0.000 1.337 220 A CB -1.110 17.804 19.000 -0.143 0.000 1.111 220 A HN 0.767 nan 8.150 nan 0.000 0.569 221 A N 2.751 125.689 122.820 0.196 0.000 2.252 221 A HA 0.649 4.968 4.320 -0.002 0.000 0.305 221 A C 0.349 178.151 177.584 0.364 0.000 1.097 221 A CA -0.450 51.784 52.037 0.328 0.000 0.849 221 A CB 0.314 19.509 19.000 0.326 0.000 1.142 221 A HN 0.934 nan 8.150 nan 0.000 0.499 222 N N -1.323 117.539 118.700 0.270 0.000 2.483 222 N HA 0.399 5.137 4.740 -0.002 0.000 0.285 222 N C 0.596 176.124 175.510 0.031 0.000 1.210 222 N CA -0.252 52.892 53.050 0.156 0.000 0.931 222 N CB 0.490 39.026 38.487 0.082 0.000 1.220 222 N HN 0.635 nan 8.380 nan 0.000 0.542 223 I N -3.713 116.796 120.570 -0.102 0.000 2.700 223 I HA -0.110 4.059 4.170 -0.002 0.000 0.261 223 I C 0.539 176.481 176.117 -0.292 0.000 1.219 223 I CA 1.114 62.283 61.300 -0.218 0.000 1.463 223 I CB -0.444 37.368 38.000 -0.315 0.000 1.092 223 I HN 0.446 nan 8.210 nan 0.000 0.452 224 H N 2.086 121.157 119.070 0.002 0.000 2.539 224 H HA 0.331 4.885 4.556 -0.002 0.000 0.267 224 H C 1.142 176.420 175.328 -0.082 0.000 0.982 224 H CA 0.106 56.138 56.048 -0.026 0.000 1.146 224 H CB 0.168 29.906 29.762 -0.039 0.000 1.382 224 H HN 0.347 nan 8.280 nan 0.000 0.577 225 L N 0.875 122.068 121.223 -0.051 0.000 3.742 225 L HA -0.244 4.094 4.340 -0.002 0.000 0.431 225 L C -0.405 176.120 176.870 -0.575 0.000 1.220 225 L CA 0.588 55.274 54.840 -0.256 0.000 0.863 225 L CB -1.104 40.825 42.059 -0.217 0.000 1.751 225 L HN 0.076 nan 8.230 nan 0.000 0.922 226 K N 0.537 120.745 120.400 -0.319 0.000 2.268 226 K HA 0.341 4.660 4.320 -0.002 0.000 0.276 226 K C 0.146 176.617 176.600 -0.215 0.000 1.080 226 K CA -0.220 55.904 56.287 -0.271 0.000 0.910 226 K CB 0.461 32.912 32.500 -0.082 0.000 1.163 226 K HN 0.239 nan 8.250 nan 0.000 0.465 227 H N 0.597 119.703 119.070 0.060 0.000 2.680 227 H HA 0.132 4.686 4.556 -0.002 0.000 0.224 227 H C 1.335 176.696 175.328 0.056 0.000 1.866 227 H CA -0.328 55.763 56.048 0.072 0.000 1.302 227 H CB 0.410 30.217 29.762 0.076 0.000 1.709 227 H HN 0.828 nan 8.280 nan 0.000 0.537 228 G N 0.726 109.599 108.800 0.122 0.000 2.838 228 G HA2 0.338 4.297 3.960 -0.002 0.000 0.210 228 G HA3 0.338 4.297 3.960 -0.002 0.000 0.210 228 G C 0.621 175.565 174.900 0.073 0.000 1.153 228 G CA 0.430 45.574 45.100 0.073 0.000 0.778 228 G HN 0.660 nan 8.290 nan 0.000 0.539 229 G N -2.614 106.244 108.800 0.096 0.000 2.495 229 G HA2 0.589 4.548 3.960 -0.002 0.000 0.294 229 G HA3 0.589 4.548 3.960 -0.002 0.000 0.294 229 G C 0.271 175.238 174.900 0.113 0.000 1.397 229 G CA 0.291 45.442 45.100 0.085 0.000 0.790 229 G HN 1.345 nan 8.290 nan 0.000 0.486 230 G N -1.537 107.323 108.800 0.100 0.000 2.575 230 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.267 230 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.267 230 G C 1.290 176.248 174.900 0.098 0.000 1.264 230 G CA 0.956 46.124 45.100 0.115 0.000 0.935 230 G HN 1.637 nan 8.290 nan 0.000 0.568 231 V N 0.913 120.885 119.914 0.096 0.000 2.282 231 V HA -0.128 3.991 4.120 -0.002 0.000 0.249 231 V C 3.494 179.623 176.094 0.058 0.000 1.057 231 V CA 3.709 66.047 62.300 0.062 0.000 1.032 231 V CB -1.475 30.373 31.823 0.041 0.000 0.645 231 V HN 1.635 nan 8.190 nan 0.000 0.447 232 A N 0.352 123.234 122.820 0.103 0.000 1.908 232 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 232 A C 2.426 180.066 177.584 0.093 0.000 1.181 232 A CA 2.036 54.133 52.037 0.099 0.000 0.627 232 A CB -1.245 17.913 19.000 0.263 0.000 0.818 232 A HN 0.553 nan 8.150 nan 0.000 0.445 233 G N -0.679 108.192 108.800 0.118 0.000 2.422 233 G HA2 0.028 3.986 3.960 -0.002 0.000 0.218 233 G HA3 0.028 3.986 3.960 -0.002 0.000 0.218 233 G C 1.716 176.649 174.900 0.054 0.000 1.146 233 G CA 1.399 46.556 45.100 0.095 0.000 0.769 233 G HN 0.790 nan 8.290 nan 0.000 0.547 234 A N 0.615 123.460 122.820 0.043 0.000 1.898 234 A HA 0.126 4.445 4.320 -0.002 0.000 0.216 234 A C 2.432 180.020 177.584 0.007 0.000 1.181 234 A CA 1.170 53.222 52.037 0.024 0.000 0.620 234 A CB -0.382 18.634 19.000 0.025 0.000 0.819 234 A HN 0.343 nan 8.150 nan 0.000 0.442 235 L N -0.472 120.746 121.223 -0.009 0.000 2.017 235 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 235 L C 2.565 179.411 176.870 -0.041 0.000 1.073 235 L CA 1.766 56.585 54.840 -0.035 0.000 0.745 235 L CB -0.723 41.292 42.059 -0.074 0.000 0.894 235 L HN 0.513 nan 8.230 nan 0.000 0.432 236 N N 0.775 119.451 118.700 -0.040 0.000 2.120 236 N HA -0.249 4.490 4.740 -0.002 0.000 0.188 236 N C 1.796 177.299 175.510 -0.013 0.000 1.024 236 N CA 1.551 54.586 53.050 -0.024 0.000 0.852 236 N CB -0.059 38.459 38.487 0.052 0.000 1.003 236 N HN 0.145 nan 8.380 nan 0.000 0.424 237 K N -0.273 120.130 120.400 0.004 0.000 2.063 237 K HA -0.072 4.246 4.320 -0.002 0.000 0.208 237 K C 1.795 178.391 176.600 -0.006 0.000 1.048 237 K CA 1.371 57.660 56.287 0.003 0.000 0.928 237 K CB -0.323 32.184 32.500 0.011 0.000 0.713 237 K HN 0.248 nan 8.250 nan 0.000 0.442 238 A N 0.355 123.170 122.820 -0.008 0.000 2.019 238 A HA -0.122 4.196 4.320 -0.002 0.000 0.219 238 A C 2.004 179.580 177.584 -0.013 0.000 1.164 238 A CA 1.992 54.024 52.037 -0.008 0.000 0.644 238 A CB -0.806 18.190 19.000 -0.006 0.000 0.805 238 A HN 0.608 nan 8.150 nan 0.000 0.449 239 T N -3.722 110.813 114.554 -0.032 0.000 3.107 239 T HA 0.085 4.433 4.350 -0.002 0.000 0.249 239 T C 0.507 175.166 174.700 -0.069 0.000 1.096 239 T CA 0.461 62.526 62.100 -0.059 0.000 1.012 239 T CB -0.446 68.332 68.868 -0.150 0.000 0.977 239 T HN 0.490 nan 8.240 nan 0.000 0.527 240 N N 1.022 119.698 118.700 -0.040 0.000 2.741 240 N HA -0.193 4.546 4.740 -0.002 0.000 0.250 240 N C 1.069 176.558 175.510 -0.036 0.000 1.115 240 N CA 1.165 54.198 53.050 -0.028 0.000 0.724 240 N CB -1.749 36.727 38.487 -0.020 0.000 1.090 240 N HN 0.999 nan 8.380 nan 0.000 0.558 241 G N -1.497 107.275 108.800 -0.047 0.000 2.195 241 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.246 241 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.246 241 G C 1.098 175.950 174.900 -0.080 0.000 0.984 241 G CA 1.104 46.182 45.100 -0.037 0.000 0.633 241 G HN 1.033 nan 8.290 nan 0.000 0.525 242 A N 0.100 122.817 122.820 -0.171 0.000 1.933 242 A HA 0.204 4.523 4.320 -0.002 0.000 0.218 242 A C 2.257 179.578 177.584 -0.439 0.000 1.175 242 A CA 2.418 54.279 52.037 -0.292 0.000 0.628 242 A CB -0.405 18.362 19.000 -0.389 0.000 0.814 242 A HN 1.080 nan 8.150 nan 0.000 0.444 243 M N -1.178 118.138 119.600 -0.474 0.000 2.117 243 M HA -0.229 4.250 4.480 -0.002 0.000 0.262 243 M C 2.302 178.657 176.300 0.093 0.000 1.065 243 M CA 2.391 57.589 55.300 -0.170 0.000 1.114 243 M CB -0.136 32.410 32.600 -0.090 0.000 1.361 243 M HN 0.453 nan 8.290 nan 0.000 0.408 244 Q N 0.864 120.735 119.800 0.119 0.000 2.084 244 Q HA -0.208 4.130 4.340 -0.002 0.000 0.202 244 Q C 1.929 177.977 176.000 0.079 0.000 0.978 244 Q CA 2.193 58.096 55.803 0.167 0.000 0.844 244 Q CB -0.294 28.515 28.738 0.118 0.000 0.898 244 Q HN 0.555 nan 8.270 nan 0.000 0.426 245 K N 0.065 120.490 120.400 0.042 0.000 2.032 245 K HA -0.237 4.082 4.320 -0.002 0.000 0.209 245 K C 2.055 178.700 176.600 0.075 0.000 1.048 245 K CA 1.709 58.022 56.287 0.043 0.000 0.927 245 K CB -0.240 32.276 32.500 0.027 0.000 0.712 245 K HN 0.357 nan 8.250 nan 0.000 0.441 246 E N -0.011 120.253 120.200 0.107 0.000 2.077 246 E HA -0.158 4.190 4.350 -0.002 0.000 0.193 246 E C 1.832 178.521 176.600 0.148 0.000 0.989 246 E CA 1.429 57.923 56.400 0.157 0.000 0.800 246 E CB 0.049 29.907 29.700 0.263 0.000 0.746 246 E HN 0.267 nan 8.360 nan 0.000 0.452 247 S N 0.962 116.737 115.700 0.124 0.000 2.368 247 S HA -0.152 4.317 4.470 -0.002 0.000 0.225 247 S C 1.436 176.094 174.600 0.097 0.000 1.030 247 S CA 1.338 59.583 58.200 0.075 0.000 0.999 247 S CB -0.282 62.954 63.200 0.061 0.000 0.844 247 S HN 0.339 nan 8.310 nan 0.000 0.459 248 D N 1.428 121.868 120.400 0.066 0.000 2.117 248 D HA -0.085 4.553 4.640 -0.002 0.000 0.197 248 D C 1.557 177.896 176.300 0.065 0.000 0.987 248 D CA 0.987 55.016 54.000 0.049 0.000 0.829 248 D CB -0.476 40.341 40.800 0.028 0.000 0.961 248 D HN 0.285 nan 8.370 nan 0.000 0.460 249 D N -0.468 119.981 120.400 0.081 0.000 2.117 249 D HA -0.158 4.481 4.640 -0.002 0.000 0.198 249 D C 1.937 178.282 176.300 0.076 0.000 0.982 249 D CA 0.575 54.616 54.000 0.069 0.000 0.828 249 D CB -0.505 40.339 40.800 0.075 0.000 0.967 249 D HN 0.300 nan 8.370 nan 0.000 0.464 250 Y N 1.445 121.752 120.300 0.012 0.000 2.145 250 Y HA -0.200 4.348 4.550 -0.002 0.000 0.286 250 Y C 2.115 178.015 175.900 0.000 0.000 1.145 250 Y CA 1.301 59.404 58.100 0.006 0.000 1.148 250 Y CB -0.161 38.297 38.460 -0.002 0.000 0.981 250 Y HN -0.132 nan 8.280 nan 0.000 0.507 251 I N 0.688 121.333 120.570 0.126 0.000 2.286 251 I HA -0.286 3.882 4.170 -0.002 0.000 0.248 251 I C 2.205 178.290 176.117 -0.052 0.000 1.115 251 I CA 1.580 62.906 61.300 0.044 0.000 1.392 251 I CB -1.099 36.963 38.000 0.104 0.000 1.065 251 I HN 0.315 nan 8.210 nan 0.000 0.418 252 K N 0.480 120.860 120.400 -0.034 0.000 2.097 252 K HA -0.121 4.197 4.320 -0.002 0.000 0.206 252 K C 2.073 178.628 176.600 -0.076 0.000 1.049 252 K CA 1.172 57.436 56.287 -0.040 0.000 0.933 252 K CB -0.064 32.425 32.500 -0.018 0.000 0.717 252 K HN 0.297 nan 8.250 nan 0.000 0.442 253 L N 0.236 121.383 121.223 -0.128 0.000 2.375 253 L HA -0.021 4.318 4.340 -0.002 0.000 0.215 253 L C 1.418 178.162 176.870 -0.211 0.000 1.108 253 L CA 0.579 55.329 54.840 -0.149 0.000 0.830 253 L CB 0.029 42.005 42.059 -0.139 0.000 0.959 253 L HN 0.188 nan 8.230 nan 0.000 0.457 254 N N -0.876 117.624 118.700 -0.334 0.000 2.211 254 N HA 0.162 4.901 4.740 -0.002 0.000 0.216 254 N C 0.757 176.150 175.510 -0.194 0.000 1.240 254 N CA 0.855 53.696 53.050 -0.347 0.000 0.895 254 N CB 1.680 39.723 38.487 -0.740 0.000 1.102 254 N HN 0.235 nan 8.380 nan 0.000 0.498 255 G N 2.541 111.259 108.800 -0.136 0.000 2.828 255 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.463 255 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.463 255 G C -2.919 172.001 174.900 0.033 0.000 1.394 255 G CA -0.839 44.243 45.100 -0.030 0.000 0.862 255 G HN 0.025 nan 8.290 nan 0.000 0.540 256 P HA 0.411 nan 4.420 nan 0.000 0.272 256 P C 0.717 178.045 177.300 0.046 0.000 1.230 256 P CA -0.317 62.806 63.100 0.038 0.000 0.788 256 P CB 0.562 32.236 31.700 -0.042 0.000 0.949 257 L N 0.609 121.853 121.223 0.035 0.000 2.482 257 L HA 0.293 4.631 4.340 -0.002 0.000 0.242 257 L C 1.398 178.262 176.870 -0.009 0.000 1.210 257 L CA -0.192 54.670 54.840 0.038 0.000 0.819 257 L CB -0.227 41.850 42.059 0.030 0.000 1.203 257 L HN 0.459 nan 8.230 nan 0.000 0.495 258 T N -2.285 112.274 114.554 0.008 0.000 2.925 258 T HA 0.488 4.836 4.350 -0.002 0.000 0.285 258 T C -0.223 174.480 174.700 0.004 0.000 1.021 258 T CA -0.846 61.254 62.100 -0.000 0.000 1.042 258 T CB 1.582 70.457 68.868 0.011 0.000 1.037 258 T HN 0.182 nan 8.240 nan 0.000 0.481 259 V N 2.495 122.412 119.914 0.004 0.000 2.599 259 V HA 0.429 4.547 4.120 -0.002 0.000 0.300 259 V C 1.754 177.859 176.094 0.018 0.000 1.034 259 V CA 1.399 63.711 62.300 0.020 0.000 1.115 259 V CB -0.094 31.745 31.823 0.027 0.000 0.934 259 V HN 1.456 nan 8.190 nan 0.000 0.485 260 G N 3.474 112.283 108.800 0.014 0.000 2.195 260 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.246 260 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.246 260 G C 0.493 175.398 174.900 0.008 0.000 0.984 260 G CA 0.018 45.118 45.100 -0.000 0.000 0.633 260 G HN 1.310 nan 8.290 nan 0.000 0.525 261 G N -0.536 108.276 108.800 0.020 0.000 2.557 261 G HA2 0.886 4.844 3.960 -0.002 0.000 0.302 261 G HA3 0.886 4.844 3.960 -0.002 0.000 0.302 261 G C 0.080 175.005 174.900 0.041 0.000 1.311 261 G CA 0.688 45.807 45.100 0.031 0.000 1.030 261 G HN 1.790 nan 8.290 nan 0.000 0.509 262 S N -2.836 112.892 115.700 0.047 0.000 2.588 262 S HA 0.634 5.102 4.470 -0.002 0.000 0.269 262 S C -0.690 173.926 174.600 0.028 0.000 1.157 262 S CA -0.373 57.856 58.200 0.048 0.000 0.824 262 S CB 1.119 64.355 63.200 0.060 0.000 1.126 262 S HN 1.917 nan 8.310 nan 0.000 0.464 263 C N 0.545 119.844 119.300 -0.002 0.000 2.888 263 C HA 0.866 5.324 4.460 -0.002 0.000 0.308 263 C C -1.112 173.873 174.990 -0.007 0.000 1.213 263 C CA -0.853 58.128 59.018 -0.061 0.000 1.461 263 C CB 0.224 27.758 27.740 -0.343 0.000 1.934 263 C HN 1.071 nan 8.230 nan 0.000 0.474 264 L N 3.098 124.322 121.223 0.001 0.000 2.277 264 L HA 0.751 5.090 4.340 -0.002 0.000 0.284 264 L C -0.543 176.342 176.870 0.026 0.000 1.028 264 L CA -0.171 54.678 54.840 0.015 0.000 0.835 264 L CB 0.408 42.472 42.059 0.009 0.000 1.215 264 L HN 0.837 nan 8.230 nan 0.000 0.425 265 L N 1.824 123.081 121.223 0.056 0.000 2.267 265 L HA 0.571 4.910 4.340 -0.002 0.000 0.264 265 L C 0.468 177.334 176.870 -0.005 0.000 1.021 265 L CA -1.032 53.845 54.840 0.062 0.000 0.861 265 L CB 1.755 43.898 42.059 0.138 0.000 1.443 265 L HN 0.488 nan 8.230 nan 0.000 0.475 266 S N -0.515 115.142 115.700 -0.071 0.000 2.568 266 S HA 0.162 4.631 4.470 -0.002 0.000 0.282 266 S C 0.867 175.312 174.600 -0.258 0.000 1.338 266 S CA 0.130 58.175 58.200 -0.259 0.000 1.045 266 S CB 0.981 63.847 63.200 -0.558 0.000 0.873 266 S HN 0.745 nan 8.310 nan 0.000 0.516 267 G N 2.180 110.849 108.800 -0.219 0.000 3.088 267 G HA2 0.206 4.165 3.960 -0.002 0.000 0.217 267 G HA3 0.206 4.165 3.960 -0.002 0.000 0.217 267 G C 0.584 175.464 174.900 -0.033 0.000 1.159 267 G CA 0.127 45.166 45.100 -0.101 0.000 0.760 267 G HN 0.923 nan 8.290 nan 0.000 0.550 268 H N 1.079 120.144 119.070 -0.008 0.000 1.452 268 H HA -0.228 4.326 4.556 -0.002 0.000 0.090 268 H C 1.471 176.791 175.328 -0.013 0.000 0.973 268 H CA 1.674 57.719 56.048 -0.004 0.000 1.901 268 H CB -1.256 28.507 29.762 0.002 0.000 2.257 268 H HN 0.535 nan 8.280 nan 0.000 0.961 269 N N 2.378 121.159 118.700 0.135 0.000 2.398 269 N HA 0.046 4.785 4.740 -0.002 0.000 0.188 269 N C 1.771 177.296 175.510 0.024 0.000 1.122 269 N CA 0.590 53.671 53.050 0.052 0.000 0.866 269 N CB 0.235 38.747 38.487 0.042 0.000 0.970 269 N HN 0.392 nan 8.380 nan 0.000 0.462 270 L N -0.379 120.862 121.223 0.029 0.000 2.253 270 L HA 0.385 4.724 4.340 -0.002 0.000 0.205 270 L C 1.029 177.887 176.870 -0.020 0.000 1.078 270 L CA 0.548 55.389 54.840 0.001 0.000 0.805 270 L CB -0.015 42.046 42.059 0.003 0.000 0.963 270 L HN 0.229 nan 8.230 nan 0.000 0.459 271 A N -1.315 121.490 122.820 -0.025 0.000 2.564 271 A HA 0.297 4.616 4.320 -0.002 0.000 0.291 271 A C 0.301 177.855 177.584 -0.051 0.000 1.102 271 A CA -0.516 51.497 52.037 -0.041 0.000 0.660 271 A CB 1.066 20.041 19.000 -0.041 0.000 1.283 271 A HN -0.062 nan 8.150 nan 0.000 0.430 272 K N -0.259 120.110 120.400 -0.052 0.000 2.025 272 K HA -0.030 4.288 4.320 -0.002 0.000 0.207 272 K C 0.084 176.639 176.600 -0.076 0.000 1.049 272 K CA 1.316 57.569 56.287 -0.058 0.000 0.933 272 K CB -0.100 32.374 32.500 -0.044 0.000 0.714 272 K HN 0.466 nan 8.250 nan 0.000 0.438 273 K N -0.087 120.271 120.400 -0.070 0.000 2.385 273 K HA 0.234 4.552 4.320 -0.002 0.000 0.248 273 K C -1.403 175.139 176.600 -0.097 0.000 0.955 273 K CA -0.690 55.549 56.287 -0.079 0.000 0.816 273 K CB 1.940 34.404 32.500 -0.060 0.000 1.250 273 K HN 0.097 nan 8.250 nan 0.000 0.434 274 C N 2.977 122.208 119.300 -0.114 0.000 2.319 274 C HA 0.482 4.941 4.460 -0.002 0.000 0.323 274 C C -0.619 174.231 174.990 -0.233 0.000 1.277 274 C CA -0.876 58.016 59.018 -0.210 0.000 1.517 274 C CB -0.485 27.082 27.740 -0.288 0.000 2.206 274 C HN 0.705 nan 8.230 nan 0.000 0.486 275 L N 7.842 128.920 121.223 -0.240 0.000 2.282 275 L HA 0.430 4.769 4.340 -0.002 0.000 0.287 275 L C 0.132 176.872 176.870 -0.218 0.000 1.075 275 L CA 0.464 55.203 54.840 -0.168 0.000 0.839 275 L CB -0.178 41.785 42.059 -0.159 0.000 1.219 275 L HN 0.667 nan 8.230 nan 0.000 0.434 276 H N 4.880 123.911 119.070 -0.065 0.000 2.800 276 H HA 0.321 4.875 4.556 -0.002 0.000 0.291 276 H C -0.697 174.621 175.328 -0.016 0.000 1.076 276 H CA -0.229 55.798 56.048 -0.035 0.000 1.452 276 H CB 0.999 30.744 29.762 -0.030 0.000 1.461 276 H HN 0.332 nan 8.280 nan 0.000 0.488 277 V N 4.754 124.719 119.914 0.085 0.000 2.540 277 V HA 0.123 4.242 4.120 -0.002 0.000 0.302 277 V C 0.133 176.251 176.094 0.039 0.000 1.035 277 V CA -0.869 61.469 62.300 0.064 0.000 0.873 277 V CB 2.245 34.126 31.823 0.096 0.000 0.992 277 V HN 0.443 nan 8.190 nan 0.000 0.428 278 V N 4.359 124.295 119.914 0.037 0.000 2.304 278 V HA 0.535 4.653 4.120 -0.002 0.000 0.269 278 V C 0.981 177.080 176.094 0.008 0.000 1.036 278 V CA -0.229 62.107 62.300 0.061 0.000 0.840 278 V CB 0.902 32.773 31.823 0.079 0.000 1.036 278 V HN 0.967 nan 8.190 nan 0.000 0.466 279 G N 6.161 114.919 108.800 -0.070 0.000 2.572 279 G HA2 0.484 4.443 3.960 -0.002 0.000 0.261 279 G HA3 0.484 4.443 3.960 -0.002 0.000 0.261 279 G C -2.487 172.481 174.900 0.114 0.000 1.197 279 G CA -1.158 43.886 45.100 -0.094 0.000 0.870 279 G HN 0.524 nan 8.290 nan 0.000 0.548 280 P HA 0.037 nan 4.420 nan 0.000 0.271 280 P C -0.684 176.793 177.300 0.294 0.000 1.216 280 P CA -0.461 62.730 63.100 0.153 0.000 0.776 280 P CB 0.950 32.699 31.700 0.080 0.000 0.881 281 N N 3.063 121.900 118.700 0.229 0.000 2.500 281 N HA 0.079 4.818 4.740 -0.002 0.000 0.236 281 N C 0.887 176.441 175.510 0.074 0.000 1.022 281 N CA -0.305 52.825 53.050 0.134 0.000 0.935 281 N CB -0.085 38.318 38.487 -0.141 0.000 1.147 281 N HN 0.081 nan 8.380 nan 0.000 0.512 282 L N 3.675 124.956 121.223 0.097 0.000 2.191 282 L HA -0.059 4.280 4.340 -0.002 0.000 0.212 282 L C 1.440 178.330 176.870 0.034 0.000 1.103 282 L CA 1.329 56.206 54.840 0.060 0.000 0.769 282 L CB -0.697 41.401 42.059 0.064 0.000 0.908 282 L HN 0.603 nan 8.230 nan 0.000 0.438 283 N N -0.831 117.883 118.700 0.023 0.000 2.520 283 N HA -0.047 4.692 4.740 -0.002 0.000 0.185 283 N C 1.397 176.899 175.510 -0.012 0.000 1.068 283 N CA 0.728 53.778 53.050 0.001 0.000 0.911 283 N CB -0.049 38.432 38.487 -0.011 0.000 0.961 283 N HN 0.344 nan 8.380 nan 0.000 0.446 284 A N -0.051 122.760 122.820 -0.016 0.000 2.387 284 A HA 0.494 4.813 4.320 -0.002 0.000 0.234 284 A C 1.442 179.027 177.584 0.001 0.000 1.253 284 A CA 0.247 52.273 52.037 -0.017 0.000 0.894 284 A CB -0.181 18.799 19.000 -0.034 0.000 0.963 284 A HN 0.214 nan 8.150 nan 0.000 0.508 285 G N -0.109 108.696 108.800 0.009 0.000 2.143 285 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.248 285 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.248 285 G C -0.150 174.761 174.900 0.019 0.000 0.991 285 G CA 0.423 45.531 45.100 0.014 0.000 0.689 285 G HN 0.643 nan 8.290 nan 0.000 0.522 286 E N 0.308 120.524 120.200 0.026 0.000 2.331 286 E HA 0.393 4.742 4.350 -0.002 0.000 0.272 286 E C -0.071 176.551 176.600 0.036 0.000 1.036 286 E CA -0.481 55.939 56.400 0.033 0.000 0.864 286 E CB 0.832 30.559 29.700 0.045 0.000 1.035 286 E HN 0.344 nan 8.360 nan 0.000 0.408 287 D N 1.943 122.361 120.400 0.030 0.000 2.390 287 D HA -0.031 4.608 4.640 -0.002 0.000 0.249 287 D C 0.761 177.080 176.300 0.030 0.000 1.144 287 D CA -0.147 53.869 54.000 0.027 0.000 0.880 287 D CB 0.694 41.506 40.800 0.020 0.000 1.182 287 D HN 0.341 nan 8.370 nan 0.000 0.451 288 I N 2.938 123.526 120.570 0.030 0.000 2.423 288 I HA -0.237 3.931 4.170 -0.002 0.000 0.254 288 I C 1.657 177.790 176.117 0.027 0.000 1.151 288 I CA 1.480 62.800 61.300 0.032 0.000 1.421 288 I CB -0.090 37.929 38.000 0.031 0.000 1.079 288 I HN 0.525 nan 8.210 nan 0.000 0.431 289 Q N -0.078 119.735 119.800 0.021 0.000 2.437 289 Q HA -0.031 4.308 4.340 -0.002 0.000 0.210 289 Q C 2.160 178.169 176.000 0.016 0.000 0.972 289 Q CA 0.883 56.697 55.803 0.018 0.000 0.903 289 Q CB -0.354 28.392 28.738 0.013 0.000 0.967 289 Q HN 0.527 nan 8.270 nan 0.000 0.486 290 L N -0.055 121.177 121.223 0.016 0.000 2.456 290 L HA -0.148 4.190 4.340 -0.002 0.000 0.224 290 L C 1.955 178.822 176.870 -0.005 0.000 1.148 290 L CA 0.065 54.910 54.840 0.009 0.000 0.825 290 L CB -0.321 41.747 42.059 0.015 0.000 0.937 290 L HN 0.168 nan 8.230 nan 0.000 0.450 291 L N -0.066 121.159 121.223 0.004 0.000 2.131 291 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 291 L C 2.339 179.232 176.870 0.038 0.000 1.092 291 L CA 1.745 56.582 54.840 -0.005 0.000 0.759 291 L CB -0.427 41.658 42.059 0.044 0.000 0.903 291 L HN 0.062 nan 8.230 nan 0.000 0.435 292 K N -0.485 119.941 120.400 0.044 0.000 2.026 292 K HA -0.028 4.291 4.320 -0.002 0.000 0.208 292 K C 2.155 178.767 176.600 0.019 0.000 1.048 292 K CA 1.508 57.821 56.287 0.044 0.000 0.929 292 K CB -0.766 31.745 32.500 0.018 0.000 0.713 292 K HN 0.364 nan 8.250 nan 0.000 0.439 293 A N 0.980 123.801 122.820 0.002 0.000 1.908 293 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 293 A C 2.352 179.921 177.584 -0.025 0.000 1.181 293 A CA 2.082 54.118 52.037 -0.003 0.000 0.627 293 A CB -1.027 17.974 19.000 0.002 0.000 0.818 293 A HN 0.313 nan 8.150 nan 0.000 0.445 294 A N -1.207 121.569 122.820 -0.073 0.000 1.865 294 A HA -0.139 4.179 4.320 -0.002 0.000 0.217 294 A C 2.079 179.523 177.584 -0.233 0.000 1.191 294 A CA 1.735 53.678 52.037 -0.157 0.000 0.623 294 A CB -0.920 17.924 19.000 -0.261 0.000 0.826 294 A HN 0.577 nan 8.150 nan 0.000 0.444 295 Y N 0.428 120.561 120.300 -0.278 0.000 2.352 295 Y HA -0.114 4.435 4.550 -0.003 0.000 0.292 295 Y C 2.470 178.184 175.900 -0.310 0.000 1.136 295 Y CA 1.217 58.983 58.100 -0.557 0.000 1.227 295 Y CB -0.142 37.988 38.460 -0.550 0.000 0.991 295 Y HN 0.330 nan 8.280 nan 0.000 0.545 296 E N 0.255 120.456 120.200 0.003 0.000 2.160 296 E HA -0.222 4.126 4.350 -0.002 0.000 0.195 296 E C 1.485 178.138 176.600 0.089 0.000 0.991 296 E CA 1.248 57.669 56.400 0.036 0.000 0.810 296 E CB -0.518 29.197 29.700 0.026 0.000 0.742 296 E HN 0.652 nan 8.360 nan 0.000 0.466 297 N N 0.059 118.830 118.700 0.118 0.000 2.289 297 N HA -0.130 4.608 4.740 -0.002 0.000 0.184 297 N C 1.401 177.083 175.510 0.286 0.000 1.016 297 N CA 0.687 53.840 53.050 0.172 0.000 0.872 297 N CB -0.204 38.383 38.487 0.166 0.000 0.973 297 N HN 0.071 nan 8.380 nan 0.000 0.433 298 F N 1.167 121.135 119.950 0.031 0.000 2.333 298 F HA -0.021 4.506 4.527 -0.001 0.000 0.300 298 F C 1.744 177.551 175.800 0.012 0.000 1.083 298 F CA 0.492 58.509 58.000 0.027 0.000 1.395 298 F CB -0.572 38.464 39.000 0.060 0.000 1.056 298 F HN 0.103 nan 8.300 nan 0.000 0.529 299 N N -0.107 118.715 118.700 0.203 0.000 2.573 299 N HA -0.106 4.633 4.740 -0.002 0.000 0.187 299 N C 1.900 177.452 175.510 0.071 0.000 1.107 299 N CA 1.062 54.175 53.050 0.104 0.000 0.918 299 N CB -0.409 38.119 38.487 0.068 0.000 0.966 299 N HN 0.299 nan 8.380 nan 0.000 0.448 300 S N -0.756 114.988 115.700 0.074 0.000 2.522 300 S HA 0.048 4.517 4.470 -0.002 0.000 0.227 300 S C 0.591 175.207 174.600 0.028 0.000 0.986 300 S CA 0.263 58.490 58.200 0.046 0.000 0.929 300 S CB 0.266 63.493 63.200 0.045 0.000 0.769 300 S HN 0.044 nan 8.310 nan 0.000 0.529 301 Q N 0.654 120.469 119.800 0.025 0.000 2.375 301 Q HA 0.399 4.738 4.340 -0.002 0.000 0.271 301 Q C -0.492 175.512 176.000 0.006 0.000 1.074 301 Q CA -0.620 55.185 55.803 0.003 0.000 0.808 301 Q CB 1.784 30.504 28.738 -0.031 0.000 1.327 301 Q HN 0.080 nan 8.270 nan 0.000 0.441 302 D N 0.713 121.117 120.400 0.007 0.000 2.123 302 D HA 0.077 4.715 4.640 -0.002 0.000 0.200 302 D C 0.290 176.593 176.300 0.006 0.000 0.976 302 D CA 1.344 55.350 54.000 0.010 0.000 0.831 302 D CB 0.657 41.467 40.800 0.016 0.000 0.974 302 D HN 0.414 nan 8.370 nan 0.000 0.469 303 I N 0.499 121.078 120.570 0.015 0.000 2.571 303 I HA 0.260 4.429 4.170 -0.002 0.000 0.289 303 I C -1.360 174.766 176.117 0.015 0.000 1.115 303 I CA -0.679 60.641 61.300 0.033 0.000 1.045 303 I CB 2.241 40.315 38.000 0.123 0.000 1.238 303 I HN -0.297 nan 8.210 nan 0.000 0.424 304 L N 6.216 127.415 121.223 -0.041 0.000 2.401 304 L HA 0.556 4.895 4.340 -0.002 0.000 0.266 304 L C -0.848 175.986 176.870 -0.059 0.000 0.991 304 L CA -0.592 54.191 54.840 -0.095 0.000 0.818 304 L CB 1.959 43.836 42.059 -0.303 0.000 1.321 304 L HN 0.373 nan 8.230 nan 0.000 0.413 305 L N 2.584 123.821 121.223 0.023 0.000 2.275 305 L HA 0.939 5.278 4.340 -0.002 0.000 0.288 305 L C -0.342 176.525 176.870 -0.004 0.000 1.046 305 L CA 0.070 54.962 54.840 0.088 0.000 0.805 305 L CB 0.908 43.126 42.059 0.265 0.000 1.193 305 L HN 0.782 nan 8.230 nan 0.000 0.426 306 A N 6.397 129.239 122.820 0.036 0.000 2.587 306 A HA 0.935 5.254 4.320 -0.002 0.000 0.293 306 A C -2.998 174.651 177.584 0.109 0.000 1.087 306 A CA -1.205 50.848 52.037 0.027 0.000 0.692 306 A CB 1.700 20.720 19.000 0.033 0.000 1.291 306 A HN 0.543 nan 8.150 nan 0.000 0.407 307 P HA 0.453 nan 4.420 nan 0.000 0.280 307 P C -0.677 176.706 177.300 0.138 0.000 1.272 307 P CA -0.508 62.650 63.100 0.097 0.000 0.819 307 P CB 0.675 32.401 31.700 0.044 0.000 1.122 308 L N 1.204 122.495 121.223 0.113 0.000 2.477 308 L HA 0.106 4.444 4.340 -0.002 0.000 0.272 308 L C 0.870 177.754 176.870 0.024 0.000 1.157 308 L CA -0.166 54.748 54.840 0.124 0.000 0.889 308 L CB -0.550 41.561 42.059 0.086 0.000 1.158 308 L HN 0.218 nan 8.230 nan 0.000 0.473 309 L N 3.864 125.070 121.223 -0.029 0.000 2.439 309 L HA 0.070 4.409 4.340 -0.002 0.000 0.269 309 L C 1.338 178.062 176.870 -0.243 0.000 1.179 309 L CA 0.058 54.733 54.840 -0.276 0.000 0.828 309 L CB 0.834 42.551 42.059 -0.569 0.000 1.106 309 L HN 0.845 nan 8.230 nan 0.000 0.467 310 S N -0.311 115.125 115.700 -0.440 0.000 3.127 310 S HA -0.216 4.253 4.470 -0.002 0.000 0.281 310 S C 0.443 175.015 174.600 -0.046 0.000 1.293 310 S CA 0.903 58.938 58.200 -0.274 0.000 1.156 310 S CB -1.246 61.910 63.200 -0.075 0.000 1.389 310 S HN 0.902 nan 8.310 nan 0.000 0.672 311 A N 1.030 123.813 122.820 -0.062 0.000 2.251 311 A HA 0.760 5.078 4.320 -0.002 0.000 0.278 311 A C 1.645 179.294 177.584 0.108 0.000 1.206 311 A CA 0.736 52.794 52.037 0.034 0.000 0.822 311 A CB -0.657 18.359 19.000 0.027 0.000 1.187 311 A HN 1.971 nan 8.150 nan 0.000 0.504 312 G N -0.998 107.869 108.800 0.112 0.000 2.574 312 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.286 312 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.286 312 G C 0.833 175.837 174.900 0.174 0.000 1.212 312 G CA 0.841 46.026 45.100 0.142 0.000 0.979 312 G HN 1.604 nan 8.290 nan 0.000 0.557 313 I N 0.581 121.272 120.570 0.202 0.000 3.001 313 I HA 0.211 4.379 4.170 -0.002 0.000 0.268 313 I C 2.169 178.354 176.117 0.115 0.000 1.267 313 I CA 1.208 62.580 61.300 0.121 0.000 1.472 313 I CB -0.199 37.834 38.000 0.055 0.000 1.089 313 I HN 0.372 nan 8.210 nan 0.000 0.468 314 F N 0.869 120.835 119.950 0.027 0.000 2.558 314 F HA 0.210 4.735 4.527 -0.003 0.000 0.298 314 F C 2.170 177.982 175.800 0.021 0.000 1.119 314 F CA 0.842 58.856 58.000 0.023 0.000 1.451 314 F CB -0.616 38.396 39.000 0.020 0.000 1.091 314 F HN 0.189 nan 8.300 nan 0.000 0.563 315 G N -0.149 108.769 108.800 0.197 0.000 2.176 315 G HA2 -0.163 3.795 3.960 -0.002 0.000 0.253 315 G HA3 -0.163 3.795 3.960 -0.002 0.000 0.253 315 G C 0.411 175.368 174.900 0.094 0.000 0.979 315 G CA -0.051 45.117 45.100 0.114 0.000 0.641 315 G HN 0.651 nan 8.290 nan 0.000 0.530 316 A N 0.012 122.894 122.820 0.103 0.000 2.286 316 A HA 0.682 5.001 4.320 -0.002 0.000 0.286 316 A C 0.571 178.190 177.584 0.058 0.000 1.097 316 A CA -0.287 51.792 52.037 0.071 0.000 0.821 316 A CB 0.548 19.586 19.000 0.064 0.000 1.076 316 A HN 0.157 nan 8.150 nan 0.000 0.490 317 K N 1.529 121.957 120.400 0.047 0.000 2.379 317 K HA 0.183 4.502 4.320 -0.002 0.000 0.284 317 K C -1.904 174.720 176.600 0.039 0.000 1.044 317 K CA -1.761 54.550 56.287 0.040 0.000 0.974 317 K CB 0.741 33.261 32.500 0.033 0.000 0.962 317 K HN 0.314 nan 8.250 nan 0.000 0.474 318 P HA -0.186 nan 4.420 nan 0.000 0.216 318 P C 1.348 178.662 177.300 0.024 0.000 1.150 318 P CA 0.636 63.756 63.100 0.033 0.000 0.843 318 P CB 0.205 31.924 31.700 0.032 0.000 0.787 319 L N 0.173 121.410 121.223 0.024 0.000 2.012 319 L HA -0.208 4.130 4.340 -0.002 0.000 0.210 319 L C 2.514 179.406 176.870 0.036 0.000 1.073 319 L CA 1.996 56.855 54.840 0.031 0.000 0.748 319 L CB -1.522 40.557 42.059 0.034 0.000 0.891 319 L HN -0.081 nan 8.230 nan 0.000 0.431 320 Q N -1.346 118.473 119.800 0.033 0.000 2.084 320 Q HA -0.224 4.115 4.340 -0.002 0.000 0.202 320 Q C 2.401 178.421 176.000 0.033 0.000 0.978 320 Q CA 1.981 57.803 55.803 0.032 0.000 0.844 320 Q CB -0.239 28.519 28.738 0.034 0.000 0.898 320 Q HN 0.615 nan 8.270 nan 0.000 0.426 321 S N -0.288 115.442 115.700 0.050 0.000 2.370 321 S HA -0.159 4.309 4.470 -0.002 0.000 0.226 321 S C 1.781 176.378 174.600 -0.005 0.000 1.033 321 S CA 1.224 59.483 58.200 0.099 0.000 1.011 321 S CB -0.371 62.900 63.200 0.119 0.000 0.852 321 S HN 0.484 nan 8.310 nan 0.000 0.457 322 L N 1.771 122.966 121.223 -0.046 0.000 2.046 322 L HA -0.075 4.263 4.340 -0.002 0.000 0.208 322 L C 2.362 179.123 176.870 -0.181 0.000 1.077 322 L CA 1.930 56.677 54.840 -0.155 0.000 0.747 322 L CB -1.004 40.959 42.059 -0.160 0.000 0.896 322 L HN 0.380 nan 8.230 nan 0.000 0.432 323 Q N -1.222 118.555 119.800 -0.037 0.000 2.061 323 Q HA -0.197 4.142 4.340 -0.002 0.000 0.204 323 Q C 2.163 178.112 176.000 -0.084 0.000 0.984 323 Q CA 2.091 57.909 55.803 0.025 0.000 0.846 323 Q CB -0.362 28.415 28.738 0.064 0.000 0.902 323 Q HN 0.468 nan 8.270 nan 0.000 0.421 324 V N 0.361 120.201 119.914 -0.124 0.000 2.343 324 V HA -0.319 3.800 4.120 -0.002 0.000 0.247 324 V C 2.407 178.232 176.094 -0.448 0.000 1.051 324 V CA 1.563 63.760 62.300 -0.172 0.000 1.036 324 V CB -0.647 31.162 31.823 -0.025 0.000 0.654 324 V HN 0.611 nan 8.190 nan 0.000 0.451 325 C N -0.091 118.702 119.300 -0.845 0.000 2.393 325 C HA -0.166 4.293 4.460 -0.002 0.000 0.276 325 C C 2.746 177.408 174.990 -0.546 0.000 1.215 325 C CA 1.641 59.950 59.018 -1.182 0.000 1.743 325 C CB -0.904 26.165 27.740 -1.120 0.000 2.044 325 C HN 0.412 nan 8.230 nan 0.000 0.464 326 V N 0.541 120.239 119.914 -0.359 0.000 2.332 326 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 326 V C 2.518 178.526 176.094 -0.145 0.000 1.055 326 V CA 2.482 64.656 62.300 -0.210 0.000 1.038 326 V CB -0.867 30.887 31.823 -0.115 0.000 0.651 326 V HN 0.655 nan 8.190 nan 0.000 0.450 327 Q N -0.883 118.836 119.800 -0.135 0.000 2.230 327 Q HA -0.113 4.225 4.340 -0.002 0.000 0.202 327 Q C 2.173 178.113 176.000 -0.100 0.000 0.963 327 Q CA 1.863 57.612 55.803 -0.091 0.000 0.866 327 Q CB -0.083 28.615 28.738 -0.067 0.000 0.931 327 Q HN 0.652 nan 8.270 nan 0.000 0.452 328 T N -0.551 113.912 114.554 -0.151 0.000 3.046 328 T HA 0.113 4.461 4.350 -0.002 0.000 0.242 328 T C 0.549 175.188 174.700 -0.102 0.000 1.018 328 T CA -0.063 61.968 62.100 -0.114 0.000 1.131 328 T CB 0.410 69.212 68.868 -0.110 0.000 0.904 328 T HN -0.091 nan 8.240 nan 0.000 0.459 329 V N 2.864 122.685 119.914 -0.156 0.000 2.530 329 V HA 0.275 4.394 4.120 -0.002 0.000 0.282 329 V C 0.951 177.009 176.094 -0.061 0.000 1.048 329 V CA 0.054 62.302 62.300 -0.087 0.000 0.997 329 V CB 1.242 33.010 31.823 -0.092 0.000 0.987 329 V HN 0.329 nan 8.190 nan 0.000 0.477 330 R N 1.444 121.930 120.500 -0.024 0.000 2.316 330 R HA 0.117 4.456 4.340 -0.002 0.000 0.201 330 R C 1.004 177.289 176.300 -0.026 0.000 0.888 330 R CA 0.350 56.434 56.100 -0.028 0.000 1.041 330 R CB 0.405 30.695 30.300 -0.017 0.000 1.115 330 R HN 0.844 nan 8.270 nan 0.000 0.559 331 T N -1.306 113.245 114.554 -0.006 0.000 2.814 331 T HA 0.166 4.515 4.350 -0.002 0.000 0.284 331 T C 0.134 174.799 174.700 -0.057 0.000 0.998 331 T CA -0.747 61.345 62.100 -0.015 0.000 0.935 331 T CB 1.087 69.965 68.868 0.016 0.000 1.167 331 T HN -0.183 nan 8.240 nan 0.000 0.545 332 Q N 0.197 119.944 119.800 -0.088 0.000 2.296 332 Q HA 0.537 4.876 4.340 -0.002 0.000 0.257 332 Q C -1.219 174.622 176.000 -0.265 0.000 0.942 332 Q CA -0.577 55.101 55.803 -0.208 0.000 0.939 332 Q CB 0.821 29.439 28.738 -0.200 0.000 1.198 332 Q HN 0.659 nan 8.270 nan 0.000 0.429 333 V N 6.276 125.969 119.914 -0.369 0.000 2.604 333 V HA 0.518 4.637 4.120 -0.002 0.000 0.305 333 V C -1.708 174.018 176.094 -0.613 0.000 1.043 333 V CA -0.644 61.472 62.300 -0.307 0.000 0.888 333 V CB 1.282 33.111 31.823 0.010 0.000 0.995 333 V HN 0.826 nan 8.190 nan 0.000 0.429 334 Y N 6.620 126.681 120.300 -0.399 0.000 2.369 334 Y HA 0.559 5.108 4.550 -0.002 0.000 0.337 334 Y C 0.325 176.189 175.900 -0.060 0.000 0.961 334 Y CA -0.851 56.961 58.100 -0.479 0.000 1.186 334 Y CB 1.291 39.048 38.460 -1.171 0.000 1.139 334 Y HN 0.365 nan 8.280 nan 0.000 0.494 335 I N 3.516 124.210 120.570 0.207 0.000 2.331 335 I HA 0.456 4.624 4.170 -0.002 0.000 0.292 335 I C 0.176 176.462 176.117 0.282 0.000 0.998 335 I CA -0.664 60.763 61.300 0.211 0.000 1.267 335 I CB 1.109 39.186 38.000 0.129 0.000 1.386 335 I HN 0.621 nan 8.210 nan 0.000 0.476 336 A N 7.172 130.119 122.820 0.212 0.000 2.271 336 A HA 0.672 4.991 4.320 -0.002 0.000 0.317 336 A C -0.558 177.101 177.584 0.126 0.000 1.245 336 A CA -0.465 51.667 52.037 0.159 0.000 0.857 336 A CB 0.957 20.039 19.000 0.137 0.000 1.175 336 A HN 0.444 nan 8.150 nan 0.000 0.512 337 V N 3.439 123.429 119.914 0.126 0.000 2.409 337 V HA 0.176 4.295 4.120 -0.002 0.000 0.291 337 V C 1.081 177.222 176.094 0.078 0.000 1.020 337 V CA -0.418 61.960 62.300 0.129 0.000 0.848 337 V CB 1.317 33.276 31.823 0.227 0.000 0.990 337 V HN 1.050 nan 8.190 nan 0.000 0.430 338 N N 3.411 122.146 118.700 0.059 0.000 2.300 338 N HA -0.078 4.661 4.740 -0.002 0.000 0.179 338 N C 0.503 176.028 175.510 0.024 0.000 1.016 338 N CA 0.885 53.953 53.050 0.030 0.000 0.876 338 N CB 0.243 38.749 38.487 0.030 0.000 0.979 338 N HN 0.845 nan 8.380 nan 0.000 0.432 339 D N -0.741 119.689 120.400 0.050 0.000 2.198 339 D HA 0.154 4.792 4.640 -0.002 0.000 0.245 339 D C 0.834 177.177 176.300 0.072 0.000 1.079 339 D CA -0.470 53.559 54.000 0.048 0.000 0.854 339 D CB 1.268 42.100 40.800 0.053 0.000 1.148 339 D HN -0.117 nan 8.370 nan 0.000 0.456 340 K N 3.466 123.893 120.400 0.046 0.000 2.057 340 K HA -0.039 4.279 4.320 -0.002 0.000 0.206 340 K C 1.653 178.325 176.600 0.120 0.000 1.050 340 K CA 1.745 58.070 56.287 0.062 0.000 0.935 340 K CB -0.489 32.019 32.500 0.013 0.000 0.715 340 K HN 0.444 nan 8.250 nan 0.000 0.439 341 A N 0.590 123.458 122.820 0.081 0.000 1.933 341 A HA -0.108 4.211 4.320 -0.002 0.000 0.218 341 A C 2.128 179.761 177.584 0.083 0.000 1.175 341 A CA 1.638 53.720 52.037 0.075 0.000 0.628 341 A CB -0.709 18.320 19.000 0.049 0.000 0.814 341 A HN 0.367 nan 8.150 nan 0.000 0.444 342 L N -1.653 119.622 121.223 0.087 0.000 2.056 342 L HA -0.098 4.240 4.340 -0.002 0.000 0.207 342 L C 2.282 179.207 176.870 0.091 0.000 1.078 342 L CA 2.276 57.162 54.840 0.077 0.000 0.749 342 L CB -0.959 41.144 42.059 0.074 0.000 0.901 342 L HN 0.534 nan 8.230 nan 0.000 0.433 343 Y N 0.402 120.710 120.300 0.012 0.000 2.114 343 Y HA -0.289 4.260 4.550 -0.001 0.000 0.282 343 Y C 2.428 178.336 175.900 0.013 0.000 1.165 343 Y CA 2.274 60.379 58.100 0.009 0.000 1.148 343 Y CB -0.076 38.384 38.460 0.000 0.000 0.972 343 Y HN 0.278 nan 8.280 nan 0.000 0.504 344 E N 0.137 120.417 120.200 0.133 0.000 2.047 344 E HA -0.254 4.095 4.350 -0.002 0.000 0.191 344 E C 2.200 178.776 176.600 -0.042 0.000 0.987 344 E CA 1.305 57.727 56.400 0.036 0.000 0.799 344 E CB -0.553 29.216 29.700 0.115 0.000 0.752 344 E HN 0.612 nan 8.360 nan 0.000 0.449 345 Q N 1.103 120.899 119.800 -0.006 0.000 2.061 345 Q HA -0.127 4.212 4.340 -0.002 0.000 0.204 345 Q C 2.245 178.225 176.000 -0.033 0.000 0.984 345 Q CA 1.357 57.154 55.803 -0.010 0.000 0.846 345 Q CB -0.354 28.390 28.738 0.010 0.000 0.902 345 Q HN 0.181 nan 8.270 nan 0.000 0.421 346 V N 0.159 120.036 119.914 -0.061 0.000 2.358 346 V HA -0.175 3.944 4.120 -0.002 0.000 0.246 346 V C 2.424 178.469 176.094 -0.081 0.000 1.047 346 V CA 1.448 63.711 62.300 -0.061 0.000 1.035 346 V CB -0.138 31.646 31.823 -0.065 0.000 0.658 346 V HN 0.259 nan 8.190 nan 0.000 0.452 347 V N -0.109 119.678 119.914 -0.212 0.000 2.358 347 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 347 V C 2.541 178.619 176.094 -0.028 0.000 1.047 347 V CA 2.120 64.308 62.300 -0.187 0.000 1.035 347 V CB -0.557 30.993 31.823 -0.455 0.000 0.658 347 V HN 0.420 nan 8.190 nan 0.000 0.452 348 M N -0.341 119.229 119.600 -0.049 0.000 2.132 348 M HA -0.134 4.344 4.480 -0.002 0.000 0.263 348 M C 1.938 178.239 176.300 0.001 0.000 1.065 348 M CA 1.596 56.889 55.300 -0.011 0.000 1.122 348 M CB -1.316 31.277 32.600 -0.011 0.000 1.365 348 M HN 0.330 nan 8.290 nan 0.000 0.411 349 D N -0.740 119.664 120.400 0.006 0.000 2.144 349 D HA -0.160 4.479 4.640 -0.002 0.000 0.200 349 D C 1.842 178.149 176.300 0.011 0.000 0.978 349 D CA 0.900 54.903 54.000 0.005 0.000 0.833 349 D CB -0.457 40.349 40.800 0.010 0.000 0.961 349 D HN 0.415 nan 8.370 nan 0.000 0.470 350 Y N 1.423 121.683 120.300 -0.066 0.000 2.097 350 Y HA -0.188 4.361 4.550 -0.001 0.000 0.282 350 Y C 2.057 177.923 175.900 -0.056 0.000 1.152 350 Y CA 1.479 59.540 58.100 -0.066 0.000 1.136 350 Y CB -0.446 37.965 38.460 -0.083 0.000 0.975 350 Y HN -0.089 nan 8.280 nan 0.000 0.498 351 L N 0.019 121.179 121.223 -0.106 0.000 2.046 351 L HA -0.203 4.135 4.340 -0.002 0.000 0.208 351 L C 2.182 178.950 176.870 -0.171 0.000 1.077 351 L CA 1.828 56.564 54.840 -0.173 0.000 0.747 351 L CB -0.648 41.404 42.059 -0.011 0.000 0.896 351 L HN 0.243 nan 8.230 nan 0.000 0.432 352 D N 0.079 120.415 120.400 -0.108 0.000 2.178 352 D HA -0.222 4.417 4.640 -0.002 0.000 0.202 352 D C 1.901 178.137 176.300 -0.106 0.000 0.974 352 D CA 1.001 54.952 54.000 -0.083 0.000 0.841 352 D CB 0.020 40.790 40.800 -0.050 0.000 0.953 352 D HN 0.167 nan 8.370 nan 0.000 0.478 353 N N -0.738 117.877 118.700 -0.141 0.000 2.459 353 N HA -0.024 4.714 4.740 -0.002 0.000 0.181 353 N C 1.225 176.637 175.510 -0.163 0.000 1.046 353 N CA 0.591 53.559 53.050 -0.136 0.000 0.904 353 N CB -0.010 38.401 38.487 -0.127 0.000 0.964 353 N HN 0.232 nan 8.380 nan 0.000 0.444 354 L N -0.547 120.542 121.223 -0.224 0.000 2.592 354 L HA 0.147 4.486 4.340 -0.002 0.000 0.227 354 L C 0.994 177.789 176.870 -0.125 0.000 1.127 354 L CA -0.031 54.691 54.840 -0.197 0.000 0.884 354 L CB -0.169 41.724 42.059 -0.277 0.000 1.065 354 L HN 0.074 nan 8.230 nan 0.000 0.457 355 K N 0.000 120.338 120.400 -0.104 0.000 2.780 355 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 355 K CA 0.000 56.245 56.287 -0.069 0.000 0.838 355 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543