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 1rhu_1_A DATA FIRST_RESID 150 DATA SEQUENCE DNSYKMYXXX XPMGLCIIIN NKNFHGMTSR SGTDVDAANL RETFRNLKYE DATA SEQUENCE VRNKNDLTRE EIVELMRDVS KEDXHSKRSS FVCVLLSHGE EGIIFGTNXX DATA SEQUENCE XXXXGPVDLK KITNFFRGDR CRSLTGKPKL FIIQACRGTE LDCGIE 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 150 D HA 0.000 nan 4.640 nan 0.000 0.175 150 D C 0.000 176.269 176.300 -0.051 0.000 2.045 150 D CA 0.000 53.985 54.000 -0.026 0.000 0.868 150 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 151 N N -0.451 118.215 118.700 -0.056 0.000 2.282 151 N HA 0.282 5.022 4.740 0.000 0.000 0.240 151 N C -0.931 174.511 175.510 -0.112 0.000 1.182 151 N CA -0.520 52.481 53.050 -0.081 0.000 0.874 151 N CB 0.771 39.228 38.487 -0.049 0.000 1.126 151 N HN 0.214 nan 8.380 nan 0.000 0.516 152 S N -1.305 114.325 115.700 -0.118 0.000 2.536 152 S HA 0.443 4.913 4.470 0.000 0.000 0.271 152 S C -0.899 173.648 174.600 -0.088 0.000 1.134 152 S CA -0.943 57.194 58.200 -0.105 0.000 0.897 152 S CB 0.841 64.038 63.200 -0.004 0.000 1.094 152 S HN 0.066 nan 8.310 nan 0.000 0.473 153 Y N 1.973 122.312 120.300 0.065 0.000 2.652 153 Y HA 0.214 4.764 4.550 0.000 0.000 0.344 153 Y C 1.202 177.163 175.900 0.102 0.000 1.254 153 Y CA 0.234 58.385 58.100 0.085 0.000 1.480 153 Y CB 0.597 39.109 38.460 0.087 0.000 1.345 153 Y HN 0.734 nan 8.280 nan 0.000 0.617 154 K N 3.668 124.268 120.400 0.333 0.000 2.292 154 K HA 0.189 4.509 4.320 0.000 0.000 0.290 154 K C -1.060 175.738 176.600 0.330 0.000 1.083 154 K CA -0.365 56.083 56.287 0.268 0.000 0.918 154 K CB 0.073 32.733 32.500 0.267 0.000 1.089 154 K HN 0.544 nan 8.250 nan 0.000 0.473 155 M N 5.769 125.504 119.600 0.224 0.000 2.628 155 M HA 0.198 4.678 4.480 0.000 0.000 0.327 155 M C -1.300 175.094 176.300 0.158 0.000 1.223 155 M CA -0.383 55.036 55.300 0.197 0.000 1.221 155 M CB -0.958 31.725 32.600 0.138 0.000 1.202 155 M HN 0.626 nan 8.290 nan 0.000 0.473 162 M N 0.774 120.280 119.600 -0.157 0.000 2.740 162 M HA 0.522 5.002 4.480 0.000 0.000 0.253 162 M C 0.695 176.762 176.300 -0.389 0.000 1.341 162 M CA 1.894 56.984 55.300 -0.348 0.000 1.176 162 M CB 0.774 32.982 32.600 -0.654 0.000 1.310 162 M HN 0.276 nan 8.290 nan 0.000 0.531 163 G N 0.188 108.835 108.800 -0.255 0.000 2.353 163 G HA2 0.253 4.213 3.960 0.000 0.000 0.424 163 G HA3 0.253 4.213 3.960 0.000 0.000 0.424 163 G C -2.266 172.720 174.900 0.144 0.000 1.320 163 G CA -0.666 44.427 45.100 -0.012 0.000 0.995 163 G HN 0.317 nan 8.290 nan 0.000 0.580 164 L N -0.229 121.149 121.223 0.260 0.000 2.357 164 L HA 0.843 5.183 4.340 0.000 0.000 0.273 164 L C 0.235 177.132 176.870 0.044 0.000 1.080 164 L CA -0.762 54.213 54.840 0.225 0.000 0.803 164 L CB 1.552 43.812 42.059 0.335 0.000 1.174 164 L HN 1.295 nan 8.230 nan 0.000 0.443 165 C N 6.914 126.161 119.300 -0.088 0.000 2.547 165 C HA 0.555 5.015 4.460 0.000 0.000 0.327 165 C C -0.743 174.050 174.990 -0.327 0.000 1.076 165 C CA -0.902 57.862 59.018 -0.424 0.000 1.390 165 C CB -0.668 26.735 27.740 -0.561 0.000 1.918 165 C HN 0.596 nan 8.230 nan 0.000 0.438 166 I N 6.483 126.832 120.570 -0.369 0.000 2.365 166 I HA 0.423 4.593 4.170 0.000 0.000 0.291 166 I C 0.239 176.216 176.117 -0.233 0.000 1.004 166 I CA -0.587 60.595 61.300 -0.196 0.000 1.311 166 I CB 1.172 39.133 38.000 -0.066 0.000 1.401 166 I HN 0.558 nan 8.210 nan 0.000 0.491 167 I N 7.032 127.517 120.570 -0.141 0.000 2.382 167 I HA 0.391 4.561 4.170 0.000 0.000 0.286 167 I C -0.192 175.893 176.117 -0.053 0.000 1.002 167 I CA -0.407 60.824 61.300 -0.115 0.000 1.135 167 I CB 1.726 39.673 38.000 -0.090 0.000 1.288 167 I HN 0.334 nan 8.210 nan 0.000 0.448 168 I N 5.737 126.287 120.570 -0.033 0.000 2.330 168 I HA 0.186 4.356 4.170 0.000 0.000 0.286 168 I C -0.139 175.980 176.117 0.005 0.000 1.025 168 I CA -0.296 61.004 61.300 0.001 0.000 1.197 168 I CB 0.951 38.971 38.000 0.032 0.000 1.358 168 I HN 0.514 nan 8.210 nan 0.000 0.467 169 N N 5.771 124.468 118.700 -0.005 0.000 2.589 169 N HA 0.209 4.949 4.740 0.000 0.000 0.232 169 N C -0.898 174.596 175.510 -0.028 0.000 1.015 169 N CA -0.403 52.641 53.050 -0.010 0.000 0.931 169 N CB 0.399 38.877 38.487 -0.016 0.000 1.150 169 N HN 0.334 nan 8.380 nan 0.000 0.512 170 N N 2.214 120.905 118.700 -0.015 0.000 2.426 170 N HA 0.144 4.884 4.740 0.000 0.000 0.257 170 N C 0.482 175.900 175.510 -0.152 0.000 1.002 170 N CA -0.127 52.860 53.050 -0.105 0.000 0.942 170 N CB 1.618 40.103 38.487 -0.003 0.000 1.112 170 N HN 0.597 nan 8.380 nan 0.000 0.499 171 K N 1.832 122.077 120.400 -0.257 0.000 2.387 171 K HA 0.202 4.522 4.320 0.000 0.000 0.197 171 K C -0.565 175.894 176.600 -0.235 0.000 1.127 171 K CA 0.281 56.475 56.287 -0.156 0.000 0.950 171 K CB 0.385 32.838 32.500 -0.078 0.000 1.017 171 K HN 0.399 nan 8.250 nan 0.000 0.519 172 N N -0.170 118.257 118.700 -0.454 0.000 2.321 172 N HA 0.344 5.084 4.740 0.000 0.000 0.299 172 N C -1.652 173.514 175.510 -0.573 0.000 1.048 172 N CA -0.614 52.248 53.050 -0.314 0.000 0.836 172 N CB 1.423 39.836 38.487 -0.124 0.000 1.269 172 N HN -0.096 nan 8.380 nan 0.000 0.486 173 F N 0.154 120.194 119.950 0.149 0.000 2.563 173 F HA 0.354 4.881 4.527 -0.000 0.000 0.316 173 F C 1.140 177.097 175.800 0.262 0.000 1.076 173 F CA -0.797 57.332 58.000 0.214 0.000 0.921 173 F CB 1.357 40.445 39.000 0.148 0.000 1.209 173 F HN 0.511 nan 8.300 nan 0.000 0.462 174 H N 1.473 120.671 119.070 0.213 0.000 2.387 174 H HA -0.024 4.532 4.556 -0.000 0.000 0.299 174 H C 2.063 177.466 175.328 0.125 0.000 1.090 174 H CA 1.302 57.431 56.048 0.133 0.000 1.332 174 H CB -0.468 29.364 29.762 0.116 0.000 1.386 174 H HN 0.778 nan 8.280 nan 0.000 0.516 175 G N -0.108 108.688 108.800 -0.008 0.000 3.181 175 G HA2 0.071 4.031 3.960 0.000 0.000 0.219 175 G HA3 0.071 4.031 3.960 0.000 0.000 0.219 175 G C 0.203 174.998 174.900 -0.174 0.000 1.182 175 G CA -0.223 44.838 45.100 -0.064 0.000 0.791 175 G HN 0.048 nan 8.290 nan 0.000 0.537 176 M N 1.859 121.309 119.600 -0.251 0.000 2.233 176 M HA 0.265 4.745 4.480 0.000 0.000 0.355 176 M C 0.815 177.013 176.300 -0.170 0.000 1.191 176 M CA -0.677 54.322 55.300 -0.502 0.000 1.101 176 M CB 0.758 32.745 32.600 -1.021 0.000 1.592 176 M HN 0.130 nan 8.290 nan 0.000 0.461 177 T N -0.368 114.103 114.554 -0.138 0.000 2.868 177 T HA 0.242 4.592 4.350 0.000 0.000 0.292 177 T C 0.505 175.374 174.700 0.281 0.000 1.028 177 T CA -0.676 61.467 62.100 0.071 0.000 1.059 177 T CB 0.809 69.699 68.868 0.037 0.000 0.991 177 T HN 0.625 nan 8.240 nan 0.000 0.531 178 S N 0.577 116.417 115.700 0.234 0.000 2.549 178 S HA 0.149 4.619 4.470 0.000 0.000 0.286 178 S C 0.490 175.220 174.600 0.216 0.000 1.314 178 S CA -0.613 57.738 58.200 0.253 0.000 1.062 178 S CB -0.209 63.071 63.200 0.133 0.000 0.865 178 S HN 0.649 nan 8.310 nan 0.000 0.498 179 R N 3.650 124.277 120.500 0.212 0.000 3.235 179 R HA 0.171 4.511 4.340 0.000 0.000 0.232 179 R C -0.142 176.185 176.300 0.045 0.000 1.475 179 R CA -0.190 55.964 56.100 0.090 0.000 1.405 179 R CB 0.150 30.468 30.300 0.029 0.000 1.266 179 R HN 0.467 nan 8.270 nan 0.000 0.650 180 S N 0.522 116.250 115.700 0.045 0.000 2.537 180 S HA 0.234 4.704 4.470 0.000 0.000 0.286 180 S C 1.416 176.025 174.600 0.015 0.000 1.299 180 S CA 0.610 58.826 58.200 0.027 0.000 1.067 180 S CB 1.250 64.467 63.200 0.028 0.000 0.864 180 S HN 0.893 nan 8.310 nan 0.000 0.494 181 G N 2.342 111.147 108.800 0.009 0.000 2.213 181 G HA2 -0.303 3.657 3.960 0.000 0.000 0.226 181 G HA3 -0.303 3.657 3.960 0.000 0.000 0.226 181 G C 0.977 175.878 174.900 0.001 0.000 0.992 181 G CA 0.450 45.553 45.100 0.005 0.000 0.632 181 G HN 0.701 nan 8.290 nan 0.000 0.511 182 T N 0.370 114.924 114.554 -0.000 0.000 2.881 182 T HA -0.038 4.312 4.350 0.000 0.000 0.270 182 T C 1.950 176.648 174.700 -0.004 0.000 1.068 182 T CA 2.119 64.217 62.100 -0.004 0.000 1.131 182 T CB -0.362 68.502 68.868 -0.007 0.000 0.871 182 T HN 0.448 nan 8.240 nan 0.000 0.479 183 D N 0.471 120.868 120.400 -0.004 0.000 2.144 183 D HA -0.053 4.587 4.640 0.000 0.000 0.200 183 D C 2.221 178.520 176.300 -0.001 0.000 0.978 183 D CA 0.833 54.830 54.000 -0.004 0.000 0.833 183 D CB -0.218 40.579 40.800 -0.005 0.000 0.961 183 D HN 0.328 nan 8.370 nan 0.000 0.470 184 V N 2.030 121.944 119.914 -0.000 0.000 2.287 184 V HA -0.233 3.887 4.120 0.000 0.000 0.248 184 V C 2.014 178.109 176.094 0.002 0.000 1.053 184 V CA 1.764 64.064 62.300 0.000 0.000 1.027 184 V CB -0.445 31.378 31.823 0.000 0.000 0.646 184 V HN 0.054 nan 8.190 nan 0.000 0.447 185 D N 0.610 121.011 120.400 0.002 0.000 2.092 185 D HA -0.170 4.470 4.640 0.000 0.000 0.193 185 D C 2.266 178.572 176.300 0.009 0.000 0.994 185 D CA 1.839 55.842 54.000 0.005 0.000 0.828 185 D CB -0.521 40.282 40.800 0.004 0.000 0.963 185 D HN 0.436 nan 8.370 nan 0.000 0.450 186 A N 1.150 123.973 122.820 0.005 0.000 1.917 186 A HA -0.140 4.180 4.320 0.000 0.000 0.219 186 A C 2.333 179.924 177.584 0.012 0.000 1.182 186 A CA 2.711 54.751 52.037 0.005 0.000 0.633 186 A CB -0.782 18.217 19.000 -0.003 0.000 0.819 186 A HN 0.270 nan 8.150 nan 0.000 0.448 187 A N -0.303 122.522 122.820 0.008 0.000 1.898 187 A HA -0.175 4.145 4.320 0.000 0.000 0.216 187 A C 2.091 179.683 177.584 0.014 0.000 1.181 187 A CA 1.741 53.784 52.037 0.010 0.000 0.620 187 A CB -0.632 18.371 19.000 0.005 0.000 0.819 187 A HN 0.548 nan 8.150 nan 0.000 0.442 188 N N 0.358 119.063 118.700 0.010 0.000 2.025 188 N HA -0.130 4.611 4.740 0.000 0.000 0.194 188 N C 1.742 177.261 175.510 0.015 0.000 1.044 188 N CA 1.792 54.845 53.050 0.004 0.000 0.851 188 N CB -0.470 38.016 38.487 -0.002 0.000 1.036 188 N HN 0.467 nan 8.380 nan 0.000 0.422 189 L N 0.895 122.143 121.223 0.043 0.000 2.013 189 L HA -0.172 4.168 4.340 0.000 0.000 0.212 189 L C 2.773 179.743 176.870 0.167 0.000 1.073 189 L CA 1.305 56.216 54.840 0.119 0.000 0.753 189 L CB -0.438 41.694 42.059 0.122 0.000 0.890 189 L HN 0.235 nan 8.230 nan 0.000 0.432 190 R N 0.159 120.716 120.500 0.095 0.000 2.094 190 R HA -0.263 4.077 4.340 0.000 0.000 0.239 190 R C 2.290 178.644 176.300 0.089 0.000 1.137 190 R CA 2.102 58.255 56.100 0.088 0.000 0.943 190 R CB -0.159 30.167 30.300 0.044 0.000 0.850 190 R HN 0.221 nan 8.270 nan 0.000 0.433 191 E N -0.254 119.975 120.200 0.047 0.000 2.077 191 E HA -0.120 4.230 4.350 0.000 0.000 0.193 191 E C 1.693 178.295 176.600 0.002 0.000 0.989 191 E CA 2.155 58.570 56.400 0.024 0.000 0.800 191 E CB -0.292 29.411 29.700 0.005 0.000 0.746 191 E HN 0.318 nan 8.360 nan 0.000 0.452 192 T N -0.238 114.292 114.554 -0.041 0.000 2.746 192 T HA -0.108 4.242 4.350 0.000 0.000 0.267 192 T C 1.283 175.843 174.700 -0.232 0.000 1.039 192 T CA 1.391 63.388 62.100 -0.173 0.000 1.142 192 T CB -0.406 68.284 68.868 -0.297 0.000 0.866 192 T HN 0.153 nan 8.240 nan 0.000 0.444 193 F N 0.873 120.808 119.950 -0.025 0.000 2.558 193 F HA 0.238 4.765 4.527 0.000 0.000 0.298 193 F C 2.405 178.267 175.800 0.102 0.000 1.119 193 F CA 0.170 58.171 58.000 0.003 0.000 1.451 193 F CB -0.198 38.729 39.000 -0.122 0.000 1.091 193 F HN -0.035 nan 8.300 nan 0.000 0.563 194 R N 0.498 121.112 120.500 0.189 0.000 2.073 194 R HA -0.098 4.242 4.340 0.000 0.000 0.229 194 R C 1.848 178.208 176.300 0.099 0.000 1.120 194 R CA 1.244 57.427 56.100 0.138 0.000 0.967 194 R CB -0.221 30.129 30.300 0.084 0.000 0.862 194 R HN 0.166 nan 8.270 nan 0.000 0.436 195 N N 0.704 119.438 118.700 0.057 0.000 2.453 195 N HA -0.108 4.632 4.740 0.000 0.000 0.183 195 N C 1.308 176.846 175.510 0.046 0.000 1.041 195 N CA 0.809 53.876 53.050 0.029 0.000 0.900 195 N CB 0.132 38.614 38.487 -0.007 0.000 0.961 195 N HN 0.320 nan 8.380 nan 0.000 0.443 196 L N 0.668 121.952 121.223 0.102 0.000 2.592 196 L HA 0.127 4.467 4.340 0.000 0.000 0.227 196 L C 0.185 177.148 176.870 0.156 0.000 1.127 196 L CA 0.103 55.041 54.840 0.163 0.000 0.884 196 L CB 0.086 42.309 42.059 0.273 0.000 1.065 196 L HN -0.054 nan 8.230 nan 0.000 0.457 197 K N -1.482 118.988 120.400 0.117 0.000 3.338 197 K HA -0.191 4.129 4.320 0.000 0.000 0.292 197 K C -0.855 175.719 176.600 -0.043 0.000 1.268 197 K CA 0.708 57.007 56.287 0.021 0.000 0.853 197 K CB -2.407 30.066 32.500 -0.045 0.000 1.342 197 K HN 0.203 nan 8.250 nan 0.000 0.501 198 Y N 1.184 121.536 120.300 0.087 0.000 2.352 198 Y HA 0.234 4.784 4.550 -0.000 0.000 0.326 198 Y C 1.155 177.079 175.900 0.040 0.000 1.166 198 Y CA -0.520 57.620 58.100 0.067 0.000 1.182 198 Y CB 1.029 39.546 38.460 0.094 0.000 1.216 198 Y HN 0.024 nan 8.280 nan 0.000 0.474 199 E N 2.914 123.206 120.200 0.152 0.000 1.996 199 E HA 0.284 4.634 4.350 0.000 0.000 0.280 199 E C -1.322 175.330 176.600 0.087 0.000 1.092 199 E CA -0.319 56.137 56.400 0.093 0.000 0.862 199 E CB 0.361 30.099 29.700 0.063 0.000 1.066 199 E HN 0.408 nan 8.360 nan 0.000 0.396 200 V N 5.416 125.373 119.914 0.073 0.000 2.546 200 V HA 0.331 4.451 4.120 0.000 0.000 0.284 200 V C 0.299 176.400 176.094 0.011 0.000 1.050 200 V CA -0.290 62.026 62.300 0.025 0.000 0.981 200 V CB 1.185 33.034 31.823 0.043 0.000 0.990 200 V HN 0.627 nan 8.190 nan 0.000 0.474 201 R N 3.279 123.771 120.500 -0.014 0.000 2.473 201 R HA 0.426 4.766 4.340 0.000 0.000 0.303 201 R C -1.138 175.151 176.300 -0.018 0.000 1.002 201 R CA -0.658 55.440 56.100 -0.004 0.000 0.884 201 R CB 1.322 31.628 30.300 0.010 0.000 1.173 201 R HN 0.666 nan 8.270 nan 0.000 0.464 202 N N 2.046 120.740 118.700 -0.010 0.000 2.479 202 N HA 0.286 5.026 4.740 0.000 0.000 0.285 202 N C -0.877 174.629 175.510 -0.008 0.000 1.075 202 N CA -0.317 52.724 53.050 -0.014 0.000 0.967 202 N CB 0.969 39.450 38.487 -0.009 0.000 1.137 202 N HN 0.122 nan 8.380 nan 0.000 0.472 203 K N 1.773 122.167 120.400 -0.009 0.000 2.427 203 K HA 0.467 4.787 4.320 0.000 0.000 0.252 203 K C -1.058 175.537 176.600 -0.009 0.000 0.931 203 K CA -0.723 55.562 56.287 -0.003 0.000 0.793 203 K CB 1.704 34.208 32.500 0.006 0.000 1.211 203 K HN 0.548 nan 8.250 nan 0.000 0.426 204 N N 1.589 120.281 118.700 -0.013 0.000 2.335 204 N HA 0.204 4.944 4.740 0.000 0.000 0.304 204 N C -1.106 174.384 175.510 -0.034 0.000 1.135 204 N CA -0.479 52.555 53.050 -0.026 0.000 0.817 204 N CB 1.184 39.654 38.487 -0.028 0.000 1.294 204 N HN 0.449 nan 8.380 nan 0.000 0.497 205 D N 1.083 121.443 120.400 -0.066 0.000 2.980 205 D HA -0.187 4.453 4.640 0.000 0.000 0.218 205 D C -0.423 175.857 176.300 -0.033 0.000 1.225 205 D CA 0.966 54.913 54.000 -0.090 0.000 0.804 205 D CB -0.562 40.183 40.800 -0.092 0.000 0.906 205 D HN 0.356 nan 8.370 nan 0.000 0.396 206 L N 0.640 121.854 121.223 -0.014 0.000 2.331 206 L HA 0.393 4.733 4.340 0.000 0.000 0.275 206 L C 1.492 178.378 176.870 0.027 0.000 1.022 206 L CA -0.814 54.036 54.840 0.017 0.000 0.812 206 L CB 1.708 43.785 42.059 0.030 0.000 1.257 206 L HN 0.155 nan 8.230 nan 0.000 0.435 207 T N -2.015 112.556 114.554 0.028 0.000 2.849 207 T HA 0.205 4.555 4.350 0.000 0.000 0.284 207 T C 1.190 175.910 174.700 0.033 0.000 1.004 207 T CA -0.704 61.404 62.100 0.014 0.000 1.021 207 T CB 0.956 69.829 68.868 0.008 0.000 1.013 207 T HN 0.764 nan 8.240 nan 0.000 0.527 208 R N 0.682 121.198 120.500 0.027 0.000 2.127 208 R HA -0.136 4.204 4.340 0.000 0.000 0.238 208 R C 1.539 177.863 176.300 0.040 0.000 1.134 208 R CA 1.538 57.658 56.100 0.033 0.000 0.975 208 R CB -0.593 29.709 30.300 0.003 0.000 0.865 208 R HN 0.649 nan 8.270 nan 0.000 0.447 209 E N 1.459 121.677 120.200 0.031 0.000 2.047 209 E HA -0.145 4.205 4.350 0.000 0.000 0.191 209 E C 1.878 178.502 176.600 0.040 0.000 0.987 209 E CA 1.701 58.122 56.400 0.035 0.000 0.799 209 E CB -0.082 29.634 29.700 0.027 0.000 0.752 209 E HN 0.527 nan 8.360 nan 0.000 0.449 210 E N 0.158 120.380 120.200 0.037 0.000 2.110 210 E HA -0.155 4.195 4.350 0.000 0.000 0.193 210 E C 2.079 178.707 176.600 0.047 0.000 0.988 210 E CA 0.838 57.259 56.400 0.035 0.000 0.804 210 E CB -0.139 29.580 29.700 0.032 0.000 0.745 210 E HN 0.246 nan 8.360 nan 0.000 0.458 211 I N 0.450 121.059 120.570 0.065 0.000 2.179 211 I HA -0.272 3.898 4.170 0.000 0.000 0.242 211 I C 2.273 178.461 176.117 0.118 0.000 1.088 211 I CA 0.872 62.227 61.300 0.093 0.000 1.357 211 I CB -0.178 37.884 38.000 0.104 0.000 1.051 211 I HN 0.011 nan 8.210 nan 0.000 0.409 212 V N 0.453 120.441 119.914 0.123 0.000 2.343 212 V HA -0.304 3.816 4.120 0.000 0.000 0.247 212 V C 2.430 178.557 176.094 0.055 0.000 1.051 212 V CA 2.042 64.449 62.300 0.179 0.000 1.036 212 V CB -0.673 31.258 31.823 0.180 0.000 0.654 212 V HN 0.464 nan 8.190 nan 0.000 0.451 213 E N -0.185 120.024 120.200 0.014 0.000 2.077 213 E HA -0.254 4.096 4.350 0.000 0.000 0.193 213 E C 2.181 178.729 176.600 -0.087 0.000 0.989 213 E CA 1.462 57.832 56.400 -0.051 0.000 0.800 213 E CB -0.121 29.568 29.700 -0.017 0.000 0.746 213 E HN 0.440 nan 8.360 nan 0.000 0.452 214 L N 0.663 121.873 121.223 -0.022 0.000 2.017 214 L HA -0.215 4.125 4.340 0.000 0.000 0.208 214 L C 2.184 179.049 176.870 -0.008 0.000 1.073 214 L CA 1.783 56.622 54.840 -0.001 0.000 0.745 214 L CB -0.460 41.627 42.059 0.047 0.000 0.894 214 L HN 0.200 nan 8.230 nan 0.000 0.432 215 M N -0.566 119.050 119.600 0.027 0.000 2.086 215 M HA -0.217 4.263 4.480 0.000 0.000 0.261 215 M C 2.466 178.542 176.300 -0.373 0.000 1.067 215 M CA 1.857 57.210 55.300 0.088 0.000 1.116 215 M CB -1.351 31.458 32.600 0.348 0.000 1.348 215 M HN 0.382 nan 8.290 nan 0.000 0.407 216 R N 0.562 120.584 120.500 -0.796 0.000 2.094 216 R HA -0.207 4.133 4.340 0.000 0.000 0.239 216 R C 1.638 177.621 176.300 -0.529 0.000 1.137 216 R CA 2.268 57.691 56.100 -1.128 0.000 0.943 216 R CB -0.210 29.579 30.300 -0.852 0.000 0.850 216 R HN 0.236 nan 8.270 nan 0.000 0.433 217 D N -0.287 119.934 120.400 -0.299 0.000 2.117 217 D HA -0.125 4.515 4.640 0.000 0.000 0.197 217 D C 1.912 178.141 176.300 -0.119 0.000 0.987 217 D CA 1.327 55.227 54.000 -0.167 0.000 0.829 217 D CB -0.089 40.654 40.800 -0.095 0.000 0.961 217 D HN 0.102 nan 8.370 nan 0.000 0.460 218 V N 0.875 120.750 119.914 -0.065 0.000 2.427 218 V HA -0.202 3.918 4.120 0.000 0.000 0.248 218 V C 2.467 178.577 176.094 0.028 0.000 1.051 218 V CA 1.823 64.156 62.300 0.055 0.000 1.048 218 V CB -0.632 31.321 31.823 0.217 0.000 0.666 218 V HN 0.290 nan 8.190 nan 0.000 0.456 219 S N -0.312 115.231 115.700 -0.262 0.000 2.447 219 S HA -0.160 4.310 4.470 0.000 0.000 0.233 219 S C 1.834 176.317 174.600 -0.195 0.000 1.006 219 S CA 1.111 59.023 58.200 -0.480 0.000 0.957 219 S CB -0.338 62.331 63.200 -0.885 0.000 0.773 219 S HN 0.626 nan 8.310 nan 0.000 0.507 220 K N 0.774 121.078 120.400 -0.160 0.000 2.400 220 K HA 0.206 4.526 4.320 0.000 0.000 0.194 220 K C 0.540 177.098 176.600 -0.070 0.000 1.033 220 K CA 0.103 56.328 56.287 -0.105 0.000 1.021 220 K CB 0.144 32.571 32.500 -0.121 0.000 0.808 220 K HN 0.575 nan 8.250 nan 0.000 0.505 221 E N 1.310 121.467 120.200 -0.072 0.000 2.409 221 E HA -0.056 4.294 4.350 0.000 0.000 0.257 221 E C -0.361 176.104 176.600 -0.226 0.000 1.150 221 E CA 0.000 56.296 56.400 -0.173 0.000 0.942 221 E CB 0.598 30.134 29.700 -0.273 0.000 0.979 221 E HN 0.059 nan 8.360 nan 0.000 0.447 225 S N 1.155 116.897 115.700 0.069 0.000 2.392 225 S HA -0.199 4.271 4.470 0.000 0.000 0.232 225 S C 1.700 176.370 174.600 0.115 0.000 1.041 225 S CA 1.411 59.658 58.200 0.078 0.000 1.026 225 S CB -0.039 63.207 63.200 0.076 0.000 0.845 225 S HN 0.091 nan 8.310 nan 0.000 0.465 226 K N 0.886 121.343 120.400 0.095 0.000 2.404 226 K HA 0.308 4.628 4.320 0.000 0.000 0.194 226 K C 0.375 177.043 176.600 0.113 0.000 1.023 226 K CA 0.052 56.431 56.287 0.154 0.000 1.094 226 K CB 0.228 32.783 32.500 0.092 0.000 0.841 226 K HN 0.412 nan 8.250 nan 0.000 0.523 227 R N -0.618 119.876 120.500 -0.011 0.000 2.474 227 R HA 0.283 4.623 4.340 0.000 0.000 0.295 227 R C 0.626 176.716 176.300 -0.350 0.000 0.980 227 R CA -0.235 55.824 56.100 -0.069 0.000 0.934 227 R CB 1.571 31.906 30.300 0.057 0.000 1.101 227 R HN -0.057 nan 8.270 nan 0.000 0.469 228 S N 0.217 115.765 115.700 -0.253 0.000 2.388 228 S HA -0.035 4.435 4.470 0.000 0.000 0.223 228 S C 0.629 175.107 174.600 -0.203 0.000 1.034 228 S CA 0.932 58.945 58.200 -0.313 0.000 0.963 228 S CB 0.185 63.374 63.200 -0.019 0.000 0.827 228 S HN 0.787 nan 8.310 nan 0.000 0.481 229 S N -0.413 115.242 115.700 -0.074 0.000 2.819 229 S HA 0.760 5.230 4.470 0.000 0.000 0.299 229 S C -1.546 173.124 174.600 0.117 0.000 1.192 229 S CA -0.861 57.335 58.200 -0.007 0.000 0.847 229 S CB 1.536 64.761 63.200 0.041 0.000 1.224 229 S HN 0.178 nan 8.310 nan 0.000 0.537 230 F N 0.441 120.318 119.950 -0.123 0.000 2.574 230 F HA 0.744 5.271 4.527 0.000 0.000 0.313 230 F C -1.890 173.690 175.800 -0.368 0.000 1.130 230 F CA -0.662 57.205 58.000 -0.221 0.000 0.936 230 F CB 1.810 40.594 39.000 -0.359 0.000 1.219 230 F HN 0.569 nan 8.300 nan 0.000 0.445 231 V N 5.201 124.330 119.914 -1.309 0.000 2.638 231 V HA 0.471 4.591 4.120 0.000 0.000 0.306 231 V C -1.133 174.036 176.094 -1.541 0.000 1.052 231 V CA -0.872 60.651 62.300 -1.295 0.000 0.885 231 V CB 1.636 32.767 31.823 -1.152 0.000 0.999 231 V HN 0.997 nan 8.190 nan 0.000 0.424 232 C N 6.174 124.661 119.300 -1.355 0.000 2.381 232 C HA 0.794 5.254 4.460 0.000 0.000 0.328 232 C C -0.503 174.161 174.990 -0.543 0.000 1.190 232 C CA -0.218 58.230 59.018 -0.949 0.000 1.369 232 C CB 0.520 27.695 27.740 -0.943 0.000 2.029 232 C HN 0.712 nan 8.230 nan 0.000 0.448 233 V N 7.591 127.276 119.914 -0.381 0.000 2.394 233 V HA 0.468 4.588 4.120 0.000 0.000 0.282 233 V C -0.129 175.909 176.094 -0.094 0.000 1.031 233 V CA -0.300 61.873 62.300 -0.211 0.000 0.881 233 V CB 1.481 33.185 31.823 -0.198 0.000 0.982 233 V HN 0.766 nan 8.190 nan 0.000 0.451 234 L N 6.398 127.607 121.223 -0.022 0.000 2.298 234 L HA 0.559 4.899 4.340 0.000 0.000 0.284 234 L C -0.730 176.161 176.870 0.035 0.000 1.013 234 L CA -0.268 54.590 54.840 0.031 0.000 0.824 234 L CB 1.352 43.460 42.059 0.081 0.000 1.221 234 L HN 0.436 nan 8.230 nan 0.000 0.418 235 L N 3.441 124.684 121.223 0.034 0.000 2.294 235 L HA 0.692 5.032 4.340 0.000 0.000 0.283 235 L C 0.027 176.935 176.870 0.062 0.000 1.015 235 L CA 0.024 54.883 54.840 0.031 0.000 0.831 235 L CB 1.525 43.590 42.059 0.011 0.000 1.217 235 L HN 0.715 nan 8.230 nan 0.000 0.420 236 S N 0.820 116.560 115.700 0.066 0.000 2.655 236 S HA 0.395 4.865 4.470 0.000 0.000 0.273 236 S C -1.317 173.290 174.600 0.012 0.000 1.177 236 S CA -0.722 57.550 58.200 0.121 0.000 0.918 236 S CB 0.982 64.339 63.200 0.260 0.000 1.217 236 S HN 0.591 nan 8.310 nan 0.000 0.492 237 H N -0.081 119.040 119.070 0.085 0.000 2.500 237 H HA 0.753 5.309 4.556 0.000 0.000 0.351 237 H C 0.647 176.067 175.328 0.153 0.000 1.281 237 H CA 0.666 56.646 56.048 -0.115 0.000 1.368 237 H CB 1.061 30.433 29.762 -0.650 0.000 1.616 237 H HN 1.037 nan 8.280 nan 0.000 0.591 238 G N -0.496 108.482 108.800 0.296 0.000 2.342 238 G HA2 0.384 4.344 3.960 0.000 0.000 0.297 238 G HA3 0.384 4.344 3.960 0.000 0.000 0.297 238 G C -1.538 173.522 174.900 0.267 0.000 1.313 238 G CA -0.785 44.568 45.100 0.421 0.000 0.830 238 G HN 0.551 nan 8.290 nan 0.000 0.506 239 E N -0.806 119.522 120.200 0.213 0.000 2.459 239 E HA 0.502 4.852 4.350 0.000 0.000 0.275 239 E C -1.080 175.563 176.600 0.072 0.000 0.987 239 E CA -1.127 55.346 56.400 0.122 0.000 0.828 239 E CB 1.721 31.496 29.700 0.125 0.000 1.428 239 E HN 0.408 nan 8.360 nan 0.000 0.457 240 E N 0.335 120.561 120.200 0.043 0.000 2.608 240 E HA 0.100 4.450 4.350 0.000 0.000 0.259 240 E C 0.829 177.435 176.600 0.011 0.000 0.951 240 E CA 1.836 58.250 56.400 0.023 0.000 0.945 240 E CB -0.019 29.689 29.700 0.013 0.000 0.916 240 E HN 0.761 nan 8.360 nan 0.000 0.477 241 G N 3.805 112.607 108.800 0.004 0.000 2.180 241 G HA2 -0.267 3.693 3.960 0.000 0.000 0.263 241 G HA3 -0.267 3.693 3.960 0.000 0.000 0.263 241 G C 0.254 175.141 174.900 -0.021 0.000 0.989 241 G CA 0.636 45.727 45.100 -0.014 0.000 0.692 241 G HN 0.485 nan 8.290 nan 0.000 0.526 242 I N -0.284 120.283 120.570 -0.005 0.000 2.894 242 I HA 0.662 4.832 4.170 0.000 0.000 0.302 242 I C -0.260 175.869 176.117 0.021 0.000 1.188 242 I CA -1.525 59.754 61.300 -0.035 0.000 1.014 242 I CB 2.125 40.065 38.000 -0.101 0.000 1.242 242 I HN 0.157 nan 8.210 nan 0.000 0.430 243 I N 0.508 121.075 120.570 -0.004 0.000 2.647 243 I HA 0.588 4.758 4.170 0.000 0.000 0.295 243 I C -1.488 174.667 176.117 0.064 0.000 1.078 243 I CA -0.382 60.987 61.300 0.116 0.000 1.048 243 I CB 1.665 39.739 38.000 0.122 0.000 1.239 243 I HN 0.172 nan 8.210 nan 0.000 0.421 244 F N 3.326 123.341 119.950 0.107 0.000 2.394 244 F HA 0.759 5.286 4.527 0.000 0.000 0.340 244 F C 1.173 177.109 175.800 0.227 0.000 1.105 244 F CA 0.043 58.130 58.000 0.144 0.000 1.124 244 F CB 1.653 40.724 39.000 0.118 0.000 1.145 244 F HN 0.767 nan 8.300 nan 0.000 0.505 245 G N 0.190 109.175 108.800 0.309 0.000 2.502 245 G HA2 0.366 4.326 3.960 0.000 0.000 0.305 245 G HA3 0.366 4.326 3.960 0.000 0.000 0.305 245 G C 0.811 175.905 174.900 0.323 0.000 1.190 245 G CA -0.119 45.118 45.100 0.228 0.000 0.933 245 G HN 0.722 nan 8.290 nan 0.000 0.503 246 T N -1.503 113.134 114.554 0.138 0.000 2.849 246 T HA -0.151 4.199 4.350 0.000 0.000 0.270 246 T C 1.041 175.689 174.700 -0.086 0.000 1.066 246 T CA 1.339 63.471 62.100 0.052 0.000 1.130 246 T CB -0.482 68.358 68.868 -0.047 0.000 0.864 246 T HN 0.641 nan 8.240 nan 0.000 0.481 255 P HA 0.397 nan 4.420 nan 0.000 0.269 255 P C -0.604 176.501 177.300 -0.325 0.000 1.209 255 P CA -0.079 62.576 63.100 -0.743 0.000 0.776 255 P CB 2.024 33.237 31.700 -0.811 0.000 0.876 256 V N 2.596 122.351 119.914 -0.264 0.000 2.686 256 V HA 0.258 4.378 4.120 0.000 0.000 0.306 256 V C -0.644 175.388 176.094 -0.104 0.000 1.065 256 V CA -0.873 61.354 62.300 -0.122 0.000 0.894 256 V CB 1.824 33.622 31.823 -0.041 0.000 1.004 256 V HN 0.528 nan 8.190 nan 0.000 0.424 257 D N 3.902 124.253 120.400 -0.081 0.000 2.425 257 D HA 0.036 4.676 4.640 0.000 0.000 0.247 257 D C 0.900 177.170 176.300 -0.049 0.000 1.147 257 D CA 0.001 53.959 54.000 -0.071 0.000 0.879 257 D CB 1.785 42.543 40.800 -0.070 0.000 1.179 257 D HN 0.578 nan 8.370 nan 0.000 0.456 258 L N 5.303 126.498 121.223 -0.045 0.000 2.131 258 L HA -0.139 4.201 4.340 0.000 0.000 0.210 258 L C 2.201 179.028 176.870 -0.072 0.000 1.092 258 L CA 1.475 56.292 54.840 -0.039 0.000 0.759 258 L CB -0.253 41.782 42.059 -0.040 0.000 0.903 258 L HN 0.355 nan 8.230 nan 0.000 0.435 259 K N -0.124 120.225 120.400 -0.086 0.000 2.057 259 K HA -0.230 4.090 4.320 0.000 0.000 0.207 259 K C 2.174 178.690 176.600 -0.140 0.000 1.049 259 K CA 1.329 57.549 56.287 -0.111 0.000 0.931 259 K CB -0.139 32.302 32.500 -0.098 0.000 0.714 259 K HN 0.346 nan 8.250 nan 0.000 0.440 260 K N 0.580 120.904 120.400 -0.127 0.000 2.147 260 K HA -0.053 4.267 4.320 0.000 0.000 0.205 260 K C 2.097 178.575 176.600 -0.202 0.000 1.049 260 K CA 0.812 56.986 56.287 -0.188 0.000 0.936 260 K CB 0.044 32.481 32.500 -0.106 0.000 0.722 260 K HN 0.066 nan 8.250 nan 0.000 0.446 261 I N 0.383 120.950 120.570 -0.005 0.000 2.277 261 I HA -0.214 3.956 4.170 0.000 0.000 0.243 261 I C 2.405 178.711 176.117 0.315 0.000 1.094 261 I CA 1.473 62.909 61.300 0.227 0.000 1.393 261 I CB -0.428 37.725 38.000 0.255 0.000 1.078 261 I HN 0.315 nan 8.210 nan 0.000 0.417 262 T N -1.865 112.732 114.554 0.071 0.000 2.904 262 T HA -0.071 4.279 4.350 0.000 0.000 0.267 262 T C 1.685 176.447 174.700 0.104 0.000 1.059 262 T CA 0.946 63.066 62.100 0.032 0.000 1.137 262 T CB -0.474 68.133 68.868 -0.435 0.000 0.879 262 T HN 0.125 nan 8.240 nan 0.000 0.467 263 N N 1.203 119.835 118.700 -0.112 0.000 2.258 263 N HA -0.044 4.696 4.740 0.000 0.000 0.187 263 N C 1.140 176.538 175.510 -0.186 0.000 1.012 263 N CA 0.874 53.810 53.050 -0.191 0.000 0.870 263 N CB -0.697 37.595 38.487 -0.325 0.000 0.977 263 N HN 0.459 nan 8.380 nan 0.000 0.434 264 F N -0.804 119.101 119.950 -0.075 0.000 2.365 264 F HA -0.006 4.521 4.527 -0.000 0.000 0.300 264 F C 1.245 176.729 175.800 -0.527 0.000 1.090 264 F CA 0.563 58.357 58.000 -0.344 0.000 1.408 264 F CB -0.484 38.181 39.000 -0.559 0.000 1.060 264 F HN -0.013 nan 8.300 nan 0.000 0.534 265 F N -0.668 119.360 119.950 0.130 0.000 2.641 265 F HA 0.231 4.758 4.527 0.000 0.000 0.302 265 F C 1.175 176.988 175.800 0.021 0.000 1.098 265 F CA -0.528 57.500 58.000 0.046 0.000 1.318 265 F CB -0.458 38.605 39.000 0.105 0.000 1.035 265 F HN -0.374 nan 8.300 nan 0.000 0.551 266 R N 0.126 120.692 120.500 0.110 0.000 2.811 266 R HA 0.084 4.424 4.340 0.000 0.000 0.265 266 R C 1.826 178.156 176.300 0.049 0.000 1.026 266 R CA 0.494 56.630 56.100 0.062 0.000 1.142 266 R CB 0.186 30.492 30.300 0.010 0.000 1.027 266 R HN 0.358 nan 8.270 nan 0.000 0.465 267 G N 1.429 110.256 108.800 0.045 0.000 2.505 267 G HA2 -0.325 3.635 3.960 0.000 0.000 0.220 267 G HA3 -0.325 3.635 3.960 0.000 0.000 0.220 267 G C 0.802 175.717 174.900 0.024 0.000 1.145 267 G CA 1.344 46.467 45.100 0.039 0.000 0.761 267 G HN 0.835 nan 8.290 nan 0.000 0.571 268 D N -0.720 119.688 120.400 0.014 0.000 2.340 268 D HA 0.112 4.752 4.640 0.000 0.000 0.220 268 D C 2.221 178.520 176.300 -0.002 0.000 1.039 268 D CA 0.157 54.161 54.000 0.006 0.000 0.866 268 D CB -0.027 40.775 40.800 0.003 0.000 0.913 268 D HN 0.182 nan 8.370 nan 0.000 0.523 269 R N -0.373 120.123 120.500 -0.007 0.000 2.142 269 R HA 0.228 4.568 4.340 0.000 0.000 0.204 269 R C 0.433 176.711 176.300 -0.037 0.000 1.059 269 R CA 0.427 56.516 56.100 -0.018 0.000 1.055 269 R CB -0.046 30.240 30.300 -0.023 0.000 0.976 269 R HN 0.209 nan 8.270 nan 0.000 0.483 270 C N 2.308 121.585 119.300 -0.039 0.000 2.717 270 C HA 0.395 4.855 4.460 0.000 0.000 0.306 270 C C 0.975 175.961 174.990 -0.006 0.000 1.225 270 C CA -0.875 58.112 59.018 -0.051 0.000 1.658 270 C CB -0.495 27.178 27.740 -0.111 0.000 1.714 270 C HN 0.341 nan 8.230 nan 0.000 0.463 271 R N 1.640 122.144 120.500 0.006 0.000 2.133 271 R HA -0.121 4.219 4.340 0.000 0.000 0.247 271 R C 2.201 178.521 176.300 0.033 0.000 1.151 271 R CA 1.906 58.018 56.100 0.021 0.000 0.971 271 R CB -1.001 29.311 30.300 0.020 0.000 0.866 271 R HN 0.843 nan 8.270 nan 0.000 0.447 272 S N -0.182 115.546 115.700 0.047 0.000 2.555 272 S HA 0.054 4.524 4.470 0.000 0.000 0.230 272 S C 1.798 176.420 174.600 0.036 0.000 0.978 272 S CA 0.425 58.664 58.200 0.065 0.000 0.934 272 S CB -0.069 63.199 63.200 0.114 0.000 0.766 272 S HN 0.233 nan 8.310 nan 0.000 0.533 273 L N 1.148 122.369 121.223 -0.003 0.000 2.693 273 L HA 0.199 4.539 4.340 0.000 0.000 0.235 273 L C 0.116 176.982 176.870 -0.007 0.000 1.127 273 L CA -0.107 54.703 54.840 -0.049 0.000 0.914 273 L CB -0.008 41.984 42.059 -0.112 0.000 1.193 273 L HN 0.181 nan 8.230 nan 0.000 0.502 274 T N 0.580 115.147 114.554 0.021 0.000 2.908 274 T HA 0.205 4.555 4.350 0.000 0.000 0.301 274 T C 1.214 175.951 174.700 0.060 0.000 1.019 274 T CA 1.036 63.162 62.100 0.043 0.000 1.152 274 T CB 0.770 69.666 68.868 0.046 0.000 0.966 274 T HN 0.567 nan 8.240 nan 0.000 0.540 275 G N 2.815 111.666 108.800 0.085 0.000 2.162 275 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 275 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 275 G C 0.004 174.994 174.900 0.150 0.000 0.976 275 G CA 0.202 45.385 45.100 0.138 0.000 0.655 275 G HN 0.675 nan 8.290 nan 0.000 0.533 276 K N 1.085 121.500 120.400 0.026 0.000 2.259 276 K HA 0.517 4.837 4.320 0.000 0.000 0.249 276 K C -2.532 173.919 176.600 -0.247 0.000 0.942 276 K CA -2.112 54.107 56.287 -0.113 0.000 0.816 276 K CB 2.591 35.009 32.500 -0.136 0.000 1.155 276 K HN 0.006 nan 8.250 nan 0.000 0.428 277 P HA 0.035 nan 4.420 nan 0.000 0.271 277 P C -1.353 175.843 177.300 -0.174 0.000 1.226 277 P CA -0.085 62.722 63.100 -0.489 0.000 0.765 277 P CB 0.442 31.695 31.700 -0.745 0.000 0.835 278 K N 4.212 124.582 120.400 -0.050 0.000 2.389 278 K HA 0.449 4.769 4.320 0.000 0.000 0.261 278 K C -0.225 176.404 176.600 0.047 0.000 1.014 278 K CA -0.539 55.779 56.287 0.052 0.000 0.920 278 K CB 1.128 33.766 32.500 0.229 0.000 1.149 278 K HN 0.419 nan 8.250 nan 0.000 0.444 279 L N 3.617 124.729 121.223 -0.184 0.000 2.282 279 L HA 0.518 4.858 4.340 0.000 0.000 0.288 279 L C -0.699 175.922 176.870 -0.415 0.000 1.033 279 L CA -0.802 53.935 54.840 -0.172 0.000 0.807 279 L CB 0.320 42.258 42.059 -0.202 0.000 1.209 279 L HN 0.399 nan 8.230 nan 0.000 0.423 280 F N 3.715 123.568 119.950 -0.162 0.000 2.427 280 F HA 0.524 5.051 4.527 0.000 0.000 0.348 280 F C 0.122 175.855 175.800 -0.112 0.000 1.125 280 F CA -0.479 57.427 58.000 -0.157 0.000 0.989 280 F CB 1.528 40.473 39.000 -0.092 0.000 1.165 280 F HN 0.239 nan 8.300 nan 0.000 0.442 281 I N 5.469 126.020 120.570 -0.031 0.000 2.330 281 I HA 0.391 4.561 4.170 0.000 0.000 0.289 281 I C -0.921 175.206 176.117 0.018 0.000 1.001 281 I CA -0.631 60.664 61.300 -0.009 0.000 1.193 281 I CB 1.173 39.144 38.000 -0.049 0.000 1.345 281 I HN 0.314 nan 8.210 nan 0.000 0.461 282 I N 5.958 126.555 120.570 0.045 0.000 2.382 282 I HA 0.223 4.393 4.170 0.000 0.000 0.286 282 I C -0.057 176.084 176.117 0.039 0.000 1.002 282 I CA -0.511 60.819 61.300 0.051 0.000 1.135 282 I CB 1.519 39.559 38.000 0.067 0.000 1.288 282 I HN 0.444 nan 8.210 nan 0.000 0.448 283 Q N 6.174 125.995 119.800 0.035 0.000 2.465 283 Q HA 0.840 5.180 4.340 0.000 0.000 0.237 283 Q C -1.159 174.862 176.000 0.035 0.000 1.051 283 Q CA -0.269 55.550 55.803 0.027 0.000 0.874 283 Q CB 0.936 29.684 28.738 0.016 0.000 1.207 283 Q HN 0.802 nan 8.270 nan 0.000 0.508 284 A N 1.987 124.833 122.820 0.043 0.000 2.566 284 A HA 0.543 4.863 4.320 0.000 0.000 0.290 284 A C -1.032 176.587 177.584 0.059 0.000 1.071 284 A CA -0.762 51.311 52.037 0.059 0.000 0.658 284 A CB 0.539 19.595 19.000 0.092 0.000 1.285 284 A HN 0.621 nan 8.150 nan 0.000 0.427 285 C N 0.481 119.825 119.300 0.074 0.000 2.637 285 C HA 0.504 4.964 4.460 0.000 0.000 0.418 285 C C 1.417 176.447 174.990 0.066 0.000 1.319 285 C CA -0.050 59.004 59.018 0.061 0.000 1.949 285 C CB -0.313 27.465 27.740 0.063 0.000 2.639 285 C HN 0.762 nan 8.230 nan 0.000 0.594 286 R N 1.524 122.052 120.500 0.046 0.000 2.629 286 R HA 0.436 4.776 4.340 0.000 0.000 0.408 286 R C 0.507 176.826 176.300 0.032 0.000 1.057 286 R CA 0.172 56.297 56.100 0.042 0.000 1.119 286 R CB 0.608 30.927 30.300 0.031 0.000 1.403 286 R HN 1.030 nan 8.270 nan 0.000 0.576 287 G N -0.077 108.741 108.800 0.031 0.000 2.362 287 G HA2 -0.105 3.855 3.960 0.000 0.000 0.288 287 G HA3 -0.105 3.855 3.960 0.000 0.000 0.288 287 G C -0.252 174.652 174.900 0.007 0.000 1.305 287 G CA -0.292 44.819 45.100 0.019 0.000 0.910 287 G HN -0.016 nan 8.290 nan 0.000 0.518 288 T N -2.136 112.418 114.554 0.000 0.000 3.331 288 T HA 0.544 4.894 4.350 0.000 0.000 0.282 288 T C 0.117 174.814 174.700 -0.005 0.000 1.010 288 T CA 0.280 62.376 62.100 -0.008 0.000 0.928 288 T CB 0.708 69.566 68.868 -0.017 0.000 1.154 288 T HN 0.598 nan 8.240 nan 0.000 0.516 289 E N 1.277 121.476 120.200 -0.000 0.000 2.277 289 E HA 0.600 4.950 4.350 0.000 0.000 0.274 289 E C -0.968 175.632 176.600 0.000 0.000 1.022 289 E CA -0.784 55.616 56.400 -0.000 0.000 0.853 289 E CB 0.800 30.501 29.700 0.002 0.000 1.086 289 E HN 0.420 nan 8.360 nan 0.000 0.397 290 L N 3.118 124.341 121.223 -0.000 0.000 2.322 290 L HA 0.337 4.677 4.340 0.000 0.000 0.281 290 L C -0.390 176.480 176.870 0.001 0.000 1.014 290 L CA -0.822 54.018 54.840 0.000 0.000 0.815 290 L CB 1.635 43.693 42.059 -0.001 0.000 1.247 290 L HN 0.487 nan 8.230 nan 0.000 0.421 291 D N 1.621 122.022 120.400 0.002 0.000 2.428 291 D HA 0.156 4.796 4.640 0.000 0.000 0.221 291 D C 0.459 176.760 176.300 0.002 0.000 1.123 291 D CA -0.319 53.683 54.000 0.002 0.000 0.869 291 D CB 1.454 42.256 40.800 0.004 0.000 1.032 291 D HN 0.578 nan 8.370 nan 0.000 0.506 292 C N 3.014 122.315 119.300 0.001 0.000 2.500 292 C HA 0.348 4.808 4.460 0.000 0.000 0.273 292 C C 1.370 176.360 174.990 0.001 0.000 1.428 292 C CA 0.610 59.629 59.018 0.001 0.000 1.766 292 C CB -1.408 26.332 27.740 0.000 0.000 1.817 292 C HN 0.876 nan 8.230 nan 0.000 0.543 293 G N 0.320 109.121 108.800 0.001 0.000 2.746 293 G HA2 0.050 4.010 3.960 0.000 0.000 0.685 293 G HA3 0.050 4.010 3.960 0.000 0.000 0.685 293 G C -1.151 173.749 174.900 0.001 0.000 1.350 293 G CA -0.076 45.025 45.100 0.002 0.000 0.837 293 G HN 0.417 nan 8.290 nan 0.000 0.564 294 I N -0.227 120.344 120.570 0.001 0.000 3.195 294 I HA 0.823 4.993 4.170 0.000 0.000 0.313 294 I C 0.206 176.324 176.117 0.001 0.000 1.237 294 I CA 0.462 61.762 61.300 0.001 0.000 0.963 294 I CB 1.730 39.731 38.000 0.001 0.000 1.278 294 I HN 1.600 nan 8.210 nan 0.000 0.460 295 E N 0.000 120.201 120.200 0.001 0.000 2.725 295 E HA 0.000 4.350 4.350 0.000 0.000 0.291 295 E CA 0.000 56.401 56.400 0.001 0.000 0.976 295 E CB 0.000 29.701 29.700 0.001 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440