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 1rhm_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 0.000 176.275 176.300 -0.042 0.000 2.045 150 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 150 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 151 N N -0.118 118.555 118.700 -0.044 0.000 2.238 151 N HA 0.233 4.973 4.740 0.000 0.000 0.235 151 N C -0.614 174.846 175.510 -0.084 0.000 1.209 151 N CA -0.507 52.503 53.050 -0.066 0.000 0.879 151 N CB 1.268 39.732 38.487 -0.038 0.000 1.136 151 N HN 0.125 nan 8.380 nan 0.000 0.517 152 S N -0.188 115.472 115.700 -0.067 0.000 2.521 152 S HA 0.427 4.897 4.470 0.000 0.000 0.295 152 S C -1.052 173.541 174.600 -0.011 0.000 1.098 152 S CA -0.637 57.548 58.200 -0.025 0.000 0.999 152 S CB 0.464 63.683 63.200 0.032 0.000 1.034 152 S HN 0.149 nan 8.310 nan 0.000 0.483 153 Y N 2.798 123.135 120.300 0.061 0.000 2.683 153 Y HA 0.129 4.679 4.550 -0.000 0.000 0.340 153 Y C 1.059 177.016 175.900 0.095 0.000 1.245 153 Y CA 0.575 58.723 58.100 0.080 0.000 1.485 153 Y CB 0.479 38.990 38.460 0.085 0.000 1.328 153 Y HN 0.532 nan 8.280 nan 0.000 0.603 154 K N 4.018 124.608 120.400 0.317 0.000 2.349 154 K HA 0.182 4.502 4.320 0.000 0.000 0.289 154 K C -0.995 175.792 176.600 0.312 0.000 1.064 154 K CA -0.306 56.128 56.287 0.245 0.000 0.947 154 K CB 0.145 32.773 32.500 0.214 0.000 1.007 154 K HN 0.555 nan 8.250 nan 0.000 0.478 155 M N 5.931 125.661 119.600 0.215 0.000 2.480 155 M HA 0.208 4.688 4.480 0.000 0.000 0.320 155 M C -1.388 175.008 176.300 0.160 0.000 1.141 155 M CA -0.382 55.038 55.300 0.199 0.000 1.102 155 M CB -0.709 31.971 32.600 0.133 0.000 1.249 155 M HN 0.666 nan 8.290 nan 0.000 0.446 162 M N -0.800 118.668 119.600 -0.219 0.000 2.571 162 M HA 0.448 4.928 4.480 0.000 0.000 0.259 162 M C 0.967 176.981 176.300 -0.477 0.000 1.205 162 M CA 1.642 56.673 55.300 -0.449 0.000 1.138 162 M CB 0.128 32.205 32.600 -0.872 0.000 1.329 162 M HN 0.125 nan 8.290 nan 0.000 0.503 163 G N 0.938 109.561 108.800 -0.296 0.000 2.353 163 G HA2 0.063 4.023 3.960 0.000 0.000 0.615 163 G HA3 0.063 4.023 3.960 0.000 0.000 0.615 163 G C -1.582 173.365 174.900 0.079 0.000 1.280 163 G CA -1.084 43.985 45.100 -0.051 0.000 1.000 163 G HN 0.091 nan 8.290 nan 0.000 0.516 164 L N -0.574 120.774 121.223 0.207 0.000 2.439 164 L HA 0.734 5.074 4.340 0.000 0.000 0.259 164 L C 0.779 177.653 176.870 0.007 0.000 1.129 164 L CA -0.318 54.623 54.840 0.167 0.000 0.803 164 L CB 1.572 43.793 42.059 0.271 0.000 1.161 164 L HN 1.148 nan 8.230 nan 0.000 0.462 165 C N 4.175 123.400 119.300 -0.125 0.000 3.078 165 C HA 0.489 4.949 4.460 0.000 0.000 0.320 165 C C -0.678 174.112 174.990 -0.333 0.000 1.039 165 C CA -0.830 57.931 59.018 -0.429 0.000 1.386 165 C CB -0.963 26.482 27.740 -0.492 0.000 1.836 165 C HN 0.470 nan 8.230 nan 0.000 0.514 166 I N 5.818 126.167 120.570 -0.369 0.000 2.371 166 I HA 0.355 4.525 4.170 0.000 0.000 0.290 166 I C 0.276 176.251 176.117 -0.236 0.000 1.028 166 I CA -0.203 60.978 61.300 -0.198 0.000 1.345 166 I CB 1.124 39.078 38.000 -0.077 0.000 1.407 166 I HN 0.540 nan 8.210 nan 0.000 0.501 167 I N 6.865 127.345 120.570 -0.149 0.000 2.405 167 I HA 0.282 4.452 4.170 0.000 0.000 0.280 167 I C -0.209 175.871 176.117 -0.063 0.000 1.027 167 I CA -0.538 60.686 61.300 -0.127 0.000 1.161 167 I CB 1.226 39.163 38.000 -0.104 0.000 1.300 167 I HN 0.234 nan 8.210 nan 0.000 0.463 168 I N 5.705 126.250 120.570 -0.043 0.000 2.312 168 I HA 0.184 4.354 4.170 0.000 0.000 0.291 168 I C 0.195 176.310 176.117 -0.004 0.000 1.031 168 I CA 0.034 61.329 61.300 -0.008 0.000 1.293 168 I CB 0.728 38.742 38.000 0.023 0.000 1.403 168 I HN 0.595 nan 8.210 nan 0.000 0.484 169 N N 7.212 125.907 118.700 -0.010 0.000 2.569 169 N HA 0.229 4.969 4.740 0.000 0.000 0.254 169 N C -0.976 174.520 175.510 -0.024 0.000 1.004 169 N CA -0.288 52.757 53.050 -0.008 0.000 0.904 169 N CB 0.839 39.319 38.487 -0.012 0.000 1.165 169 N HN 0.573 nan 8.380 nan 0.000 0.513 170 N N 2.925 121.614 118.700 -0.019 0.000 2.439 170 N HA 0.086 4.826 4.740 0.000 0.000 0.249 170 N C 0.744 176.203 175.510 -0.085 0.000 1.003 170 N CA -0.258 52.718 53.050 -0.122 0.000 0.942 170 N CB 2.021 40.411 38.487 -0.162 0.000 1.115 170 N HN 0.531 nan 8.380 nan 0.000 0.505 171 K N 2.078 122.407 120.400 -0.119 0.000 2.306 171 K HA 0.152 4.472 4.320 0.000 0.000 0.200 171 K C -0.245 176.384 176.600 0.048 0.000 1.083 171 K CA 0.366 56.660 56.287 0.011 0.000 0.959 171 K CB 0.492 32.995 32.500 0.004 0.000 0.994 171 K HN 0.445 nan 8.250 nan 0.000 0.492 172 N N 0.739 119.366 118.700 -0.123 0.000 2.372 172 N HA 0.227 4.967 4.740 0.000 0.000 0.291 172 N C -1.278 174.107 175.510 -0.209 0.000 1.024 172 N CA -0.269 52.768 53.050 -0.020 0.000 0.873 172 N CB 1.270 39.753 38.487 -0.007 0.000 1.206 172 N HN -0.076 nan 8.380 nan 0.000 0.486 173 F N 0.273 120.302 119.950 0.132 0.000 2.507 173 F HA 0.316 4.843 4.527 -0.000 0.000 0.327 173 F C 1.771 177.701 175.800 0.217 0.000 1.068 173 F CA -0.763 57.354 58.000 0.196 0.000 0.965 173 F CB 0.932 40.028 39.000 0.160 0.000 1.192 173 F HN 0.425 nan 8.300 nan 0.000 0.476 174 H N 1.261 120.450 119.070 0.198 0.000 2.353 174 H HA -0.027 4.529 4.556 -0.000 0.000 0.300 174 H C 2.137 177.540 175.328 0.126 0.000 1.090 174 H CA 1.611 57.734 56.048 0.126 0.000 1.327 174 H CB -0.494 29.331 29.762 0.106 0.000 1.383 174 H HN 0.776 nan 8.280 nan 0.000 0.508 175 G N -0.051 108.756 108.800 0.012 0.000 2.848 175 G HA2 -0.019 3.941 3.960 0.000 0.000 0.208 175 G HA3 -0.019 3.941 3.960 0.000 0.000 0.208 175 G C 0.383 175.200 174.900 -0.139 0.000 1.152 175 G CA -0.142 44.929 45.100 -0.047 0.000 0.789 175 G HN 0.083 nan 8.290 nan 0.000 0.531 176 M N 1.959 121.431 119.600 -0.213 0.000 2.233 176 M HA 0.218 4.698 4.480 0.000 0.000 0.350 176 M C 0.876 177.087 176.300 -0.147 0.000 1.176 176 M CA -0.205 54.824 55.300 -0.453 0.000 1.150 176 M CB 0.656 32.692 32.600 -0.940 0.000 1.530 176 M HN 0.136 nan 8.290 nan 0.000 0.459 177 T N -0.360 114.148 114.554 -0.077 0.000 2.874 177 T HA 0.407 4.757 4.350 0.000 0.000 0.281 177 T C 0.343 175.154 174.700 0.185 0.000 0.994 177 T CA -0.864 61.278 62.100 0.069 0.000 1.015 177 T CB 0.636 69.528 68.868 0.041 0.000 1.028 177 T HN 0.548 nan 8.240 nan 0.000 0.523 178 S N 1.069 116.867 115.700 0.163 0.000 2.549 178 S HA 0.156 4.626 4.470 0.000 0.000 0.286 178 S C 0.654 175.321 174.600 0.112 0.000 1.314 178 S CA -0.561 57.748 58.200 0.180 0.000 1.062 178 S CB 0.037 63.305 63.200 0.114 0.000 0.865 178 S HN 0.558 nan 8.310 nan 0.000 0.498 179 R N 2.350 122.918 120.500 0.112 0.000 3.657 179 R HA 0.153 4.493 4.340 0.000 0.000 0.220 179 R C -0.250 176.060 176.300 0.017 0.000 1.548 179 R CA -0.162 55.946 56.100 0.015 0.000 1.465 179 R CB -0.084 30.208 30.300 -0.013 0.000 1.330 179 R HN 0.431 nan 8.270 nan 0.000 0.707 180 S N 0.729 116.439 115.700 0.017 0.000 2.575 180 S HA 0.146 4.616 4.470 0.000 0.000 0.295 180 S C 1.450 176.052 174.600 0.003 0.000 1.267 180 S CA 0.881 59.088 58.200 0.012 0.000 1.074 180 S CB 0.969 64.176 63.200 0.012 0.000 0.829 180 S HN 0.910 nan 8.310 nan 0.000 0.497 181 G N 2.605 111.408 108.800 0.004 0.000 2.238 181 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 181 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 181 G C 1.017 175.917 174.900 0.001 0.000 0.996 181 G CA 0.460 45.560 45.100 0.001 0.000 0.632 181 G HN 0.703 nan 8.290 nan 0.000 0.503 182 T N 0.534 115.089 114.554 0.002 0.000 2.778 182 T HA -0.107 4.243 4.350 0.000 0.000 0.269 182 T C 1.948 176.650 174.700 0.003 0.000 1.050 182 T CA 2.373 64.475 62.100 0.003 0.000 1.137 182 T CB -0.397 68.477 68.868 0.010 0.000 0.860 182 T HN 0.457 nan 8.240 nan 0.000 0.468 183 D N 0.330 120.731 120.400 0.003 0.000 2.117 183 D HA -0.044 4.596 4.640 0.000 0.000 0.198 183 D C 2.267 178.568 176.300 0.002 0.000 0.982 183 D CA 0.898 54.899 54.000 0.002 0.000 0.828 183 D CB -0.372 40.429 40.800 0.002 0.000 0.967 183 D HN 0.334 nan 8.370 nan 0.000 0.464 184 V N 1.840 121.755 119.914 0.002 0.000 2.332 184 V HA -0.227 3.893 4.120 0.000 0.000 0.248 184 V C 1.979 178.075 176.094 0.003 0.000 1.055 184 V CA 1.697 63.998 62.300 0.002 0.000 1.038 184 V CB -0.399 31.424 31.823 0.000 0.000 0.651 184 V HN 0.044 nan 8.190 nan 0.000 0.450 185 D N 0.414 120.816 120.400 0.003 0.000 2.084 185 D HA -0.108 4.532 4.640 0.000 0.000 0.194 185 D C 2.292 178.598 176.300 0.010 0.000 0.990 185 D CA 1.709 55.712 54.000 0.006 0.000 0.826 185 D CB -0.467 40.336 40.800 0.005 0.000 0.971 185 D HN 0.406 nan 8.370 nan 0.000 0.453 186 A N 1.050 123.873 122.820 0.006 0.000 1.917 186 A HA -0.165 4.155 4.320 0.000 0.000 0.219 186 A C 2.291 179.882 177.584 0.011 0.000 1.182 186 A CA 2.698 54.737 52.037 0.004 0.000 0.633 186 A CB -0.752 18.247 19.000 -0.002 0.000 0.819 186 A HN 0.266 nan 8.150 nan 0.000 0.448 187 A N -0.459 122.366 122.820 0.009 0.000 1.929 187 A HA -0.139 4.181 4.320 0.000 0.000 0.216 187 A C 2.044 179.636 177.584 0.015 0.000 1.176 187 A CA 1.642 53.686 52.037 0.011 0.000 0.628 187 A CB -0.592 18.411 19.000 0.006 0.000 0.816 187 A HN 0.538 nan 8.150 nan 0.000 0.444 188 N N 0.404 119.110 118.700 0.011 0.000 2.069 188 N HA -0.122 4.618 4.740 0.000 0.000 0.191 188 N C 1.654 177.175 175.510 0.018 0.000 1.031 188 N CA 1.652 54.706 53.050 0.006 0.000 0.852 188 N CB -0.408 38.080 38.487 0.001 0.000 1.018 188 N HN 0.496 nan 8.380 nan 0.000 0.423 189 L N 0.564 121.818 121.223 0.051 0.000 2.027 189 L HA -0.079 4.261 4.340 0.000 0.000 0.206 189 L C 2.727 179.703 176.870 0.176 0.000 1.074 189 L CA 0.952 55.875 54.840 0.139 0.000 0.745 189 L CB -0.436 41.706 42.059 0.138 0.000 0.898 189 L HN 0.184 nan 8.230 nan 0.000 0.433 190 R N 0.038 120.595 120.500 0.094 0.000 2.112 190 R HA -0.231 4.109 4.340 0.000 0.000 0.242 190 R C 2.301 178.649 176.300 0.081 0.000 1.137 190 R CA 1.783 57.932 56.100 0.080 0.000 0.944 190 R CB -0.121 30.202 30.300 0.038 0.000 0.857 190 R HN 0.242 nan 8.270 nan 0.000 0.435 191 E N -0.251 119.974 120.200 0.042 0.000 2.077 191 E HA -0.122 4.228 4.350 0.000 0.000 0.193 191 E C 1.958 178.554 176.600 -0.007 0.000 0.989 191 E CA 1.877 58.288 56.400 0.018 0.000 0.800 191 E CB -0.346 29.354 29.700 -0.000 0.000 0.746 191 E HN 0.414 nan 8.360 nan 0.000 0.452 192 T N 0.501 115.025 114.554 -0.050 0.000 2.708 192 T HA -0.128 4.222 4.350 0.000 0.000 0.266 192 T C 1.728 176.269 174.700 -0.266 0.000 1.037 192 T CA 1.255 63.242 62.100 -0.189 0.000 1.146 192 T CB -0.436 68.247 68.868 -0.308 0.000 0.865 192 T HN 0.092 nan 8.240 nan 0.000 0.435 193 F N 1.085 121.000 119.950 -0.059 0.000 2.407 193 F HA 0.171 4.698 4.527 0.000 0.000 0.299 193 F C 2.512 178.352 175.800 0.067 0.000 1.097 193 F CA 0.327 58.292 58.000 -0.058 0.000 1.422 193 F CB -0.291 38.592 39.000 -0.195 0.000 1.067 193 F HN -0.022 nan 8.300 nan 0.000 0.539 194 R N 0.635 121.233 120.500 0.164 0.000 2.075 194 R HA -0.149 4.191 4.340 0.000 0.000 0.232 194 R C 1.952 178.305 176.300 0.089 0.000 1.126 194 R CA 1.597 57.772 56.100 0.124 0.000 0.963 194 R CB -0.309 30.035 30.300 0.073 0.000 0.858 194 R HN 0.188 nan 8.270 nan 0.000 0.435 195 N N 0.775 119.500 118.700 0.042 0.000 2.289 195 N HA -0.128 4.612 4.740 0.000 0.000 0.184 195 N C 1.441 176.973 175.510 0.037 0.000 1.016 195 N CA 0.933 53.994 53.050 0.019 0.000 0.872 195 N CB 0.002 38.478 38.487 -0.019 0.000 0.973 195 N HN 0.310 nan 8.380 nan 0.000 0.433 196 L N 0.574 121.840 121.223 0.073 0.000 2.645 196 L HA 0.073 4.413 4.340 0.000 0.000 0.235 196 L C 0.075 177.069 176.870 0.206 0.000 1.150 196 L CA 0.077 55.004 54.840 0.145 0.000 0.911 196 L CB -0.041 42.120 42.059 0.169 0.000 1.077 196 L HN -0.068 nan 8.230 nan 0.000 0.438 197 K N -1.388 119.097 120.400 0.142 0.000 3.192 197 K HA -0.213 4.107 4.320 0.000 0.000 0.278 197 K C -0.796 175.812 176.600 0.013 0.000 1.164 197 K CA 0.710 57.032 56.287 0.058 0.000 0.816 197 K CB -2.315 30.177 32.500 -0.013 0.000 1.256 197 K HN 0.170 nan 8.250 nan 0.000 0.497 198 Y N 0.690 121.032 120.300 0.071 0.000 2.335 198 Y HA 0.242 4.792 4.550 -0.000 0.000 0.323 198 Y C 1.039 176.959 175.900 0.034 0.000 1.224 198 Y CA -0.823 57.313 58.100 0.060 0.000 1.241 198 Y CB 1.126 39.643 38.460 0.095 0.000 1.235 198 Y HN 0.069 nan 8.280 nan 0.000 0.492 199 E N 2.721 123.004 120.200 0.138 0.000 1.856 199 E HA 0.259 4.609 4.350 0.000 0.000 0.263 199 E C -1.186 175.461 176.600 0.078 0.000 1.137 199 E CA -0.301 56.148 56.400 0.082 0.000 1.007 199 E CB 0.095 29.822 29.700 0.045 0.000 1.117 199 E HN 0.422 nan 8.360 nan 0.000 0.438 200 V N 4.549 124.509 119.914 0.077 0.000 2.655 200 V HA 0.150 4.270 4.120 0.000 0.000 0.300 200 V C 0.530 176.628 176.094 0.008 0.000 1.044 200 V CA 0.303 62.618 62.300 0.026 0.000 1.095 200 V CB 0.755 32.604 31.823 0.042 0.000 0.952 200 V HN 0.593 nan 8.190 nan 0.000 0.485 201 R N 3.246 123.734 120.500 -0.019 0.000 2.514 201 R HA 0.446 4.786 4.340 0.000 0.000 0.296 201 R C -1.129 175.155 176.300 -0.026 0.000 1.012 201 R CA -0.748 55.346 56.100 -0.011 0.000 0.897 201 R CB 1.666 31.966 30.300 0.001 0.000 1.184 201 R HN 0.699 nan 8.270 nan 0.000 0.440 202 N N 1.463 120.153 118.700 -0.016 0.000 2.466 202 N HA 0.431 5.171 4.740 0.000 0.000 0.294 202 N C -0.999 174.503 175.510 -0.014 0.000 1.129 202 N CA -0.534 52.504 53.050 -0.020 0.000 0.931 202 N CB 1.076 39.554 38.487 -0.014 0.000 1.193 202 N HN 0.145 nan 8.380 nan 0.000 0.500 203 K N 1.150 121.541 120.400 -0.015 0.000 2.523 203 K HA 0.465 4.785 4.320 0.000 0.000 0.257 203 K C -1.405 175.186 176.600 -0.015 0.000 0.932 203 K CA -0.717 55.563 56.287 -0.011 0.000 0.812 203 K CB 1.855 34.353 32.500 -0.005 0.000 1.326 203 K HN 0.650 nan 8.250 nan 0.000 0.433 204 N N 0.875 119.564 118.700 -0.018 0.000 2.229 204 N HA 0.262 5.002 4.740 0.000 0.000 0.298 204 N C -1.635 173.850 175.510 -0.041 0.000 1.114 204 N CA -0.710 52.322 53.050 -0.029 0.000 0.776 204 N CB 1.174 39.645 38.487 -0.026 0.000 1.501 204 N HN 0.420 nan 8.380 nan 0.000 0.474 205 D N 0.870 121.225 120.400 -0.075 0.000 2.802 205 D HA -0.178 4.462 4.640 0.000 0.000 0.229 205 D C -0.812 175.452 176.300 -0.060 0.000 1.203 205 D CA 0.917 54.852 54.000 -0.108 0.000 0.712 205 D CB -0.663 40.083 40.800 -0.091 0.000 0.973 205 D HN 0.390 nan 8.370 nan 0.000 0.407 206 L N 0.221 121.414 121.223 -0.051 0.000 2.357 206 L HA 0.383 4.723 4.340 0.000 0.000 0.273 206 L C 1.655 178.512 176.870 -0.020 0.000 1.080 206 L CA -0.706 54.124 54.840 -0.017 0.000 0.803 206 L CB 1.309 43.367 42.059 -0.001 0.000 1.174 206 L HN 0.131 nan 8.230 nan 0.000 0.443 207 T N -1.616 112.933 114.554 -0.009 0.000 2.788 207 T HA 0.216 4.566 4.350 0.000 0.000 0.280 207 T C 1.122 175.817 174.700 -0.009 0.000 0.984 207 T CA -0.610 61.471 62.100 -0.033 0.000 0.972 207 T CB 0.914 69.757 68.868 -0.041 0.000 1.039 207 T HN 0.734 nan 8.240 nan 0.000 0.530 208 R N 0.728 121.219 120.500 -0.015 0.000 2.073 208 R HA -0.099 4.241 4.340 0.000 0.000 0.234 208 R C 1.848 178.155 176.300 0.012 0.000 1.134 208 R CA 1.579 57.681 56.100 0.003 0.000 0.952 208 R CB -0.805 29.484 30.300 -0.019 0.000 0.850 208 R HN 0.646 nan 8.270 nan 0.000 0.433 209 E N 1.218 121.420 120.200 0.002 0.000 2.085 209 E HA -0.177 4.173 4.350 0.000 0.000 0.194 209 E C 1.917 178.524 176.600 0.013 0.000 0.994 209 E CA 1.819 58.225 56.400 0.011 0.000 0.801 209 E CB -0.130 29.573 29.700 0.004 0.000 0.743 209 E HN 0.556 nan 8.360 nan 0.000 0.453 210 E N 0.186 120.391 120.200 0.009 0.000 2.077 210 E HA -0.157 4.193 4.350 0.000 0.000 0.193 210 E C 2.145 178.754 176.600 0.014 0.000 0.989 210 E CA 0.912 57.317 56.400 0.008 0.000 0.800 210 E CB -0.183 29.521 29.700 0.007 0.000 0.746 210 E HN 0.283 nan 8.360 nan 0.000 0.452 211 I N 0.771 121.359 120.570 0.030 0.000 2.226 211 I HA -0.266 3.904 4.170 0.000 0.000 0.245 211 I C 2.377 178.533 176.117 0.064 0.000 1.100 211 I CA 0.879 62.212 61.300 0.055 0.000 1.374 211 I CB -0.268 37.777 38.000 0.075 0.000 1.057 211 I HN 0.007 nan 8.210 nan 0.000 0.413 212 V N 0.750 120.705 119.914 0.069 0.000 2.295 212 V HA -0.302 3.818 4.120 0.000 0.000 0.246 212 V C 2.513 178.567 176.094 -0.066 0.000 1.049 212 V CA 2.171 64.526 62.300 0.092 0.000 1.024 212 V CB -0.724 31.185 31.823 0.143 0.000 0.648 212 V HN 0.510 nan 8.190 nan 0.000 0.447 213 E N 0.059 120.228 120.200 -0.051 0.000 2.085 213 E HA -0.285 4.065 4.350 0.000 0.000 0.194 213 E C 2.209 178.733 176.600 -0.127 0.000 0.994 213 E CA 1.816 58.158 56.400 -0.097 0.000 0.801 213 E CB -0.152 29.522 29.700 -0.044 0.000 0.743 213 E HN 0.466 nan 8.360 nan 0.000 0.453 214 L N 0.555 121.738 121.223 -0.066 0.000 2.017 214 L HA -0.174 4.166 4.340 0.000 0.000 0.208 214 L C 2.311 179.151 176.870 -0.049 0.000 1.073 214 L CA 1.681 56.499 54.840 -0.036 0.000 0.745 214 L CB -0.381 41.687 42.059 0.015 0.000 0.894 214 L HN 0.195 nan 8.230 nan 0.000 0.432 215 M N -0.589 118.977 119.600 -0.056 0.000 2.175 215 M HA -0.169 4.311 4.480 0.000 0.000 0.264 215 M C 2.444 178.464 176.300 -0.466 0.000 1.063 215 M CA 1.568 56.854 55.300 -0.024 0.000 1.119 215 M CB -1.266 31.435 32.600 0.169 0.000 1.377 215 M HN 0.384 nan 8.290 nan 0.000 0.415 216 R N 0.604 120.592 120.500 -0.854 0.000 2.073 216 R HA -0.178 4.162 4.340 0.000 0.000 0.234 216 R C 1.551 177.562 176.300 -0.482 0.000 1.134 216 R CA 1.910 57.354 56.100 -1.094 0.000 0.952 216 R CB -0.126 29.661 30.300 -0.856 0.000 0.850 216 R HN 0.282 nan 8.270 nan 0.000 0.433 217 D N 0.014 120.246 120.400 -0.280 0.000 2.117 217 D HA -0.119 4.521 4.640 0.000 0.000 0.197 217 D C 1.977 178.226 176.300 -0.085 0.000 0.987 217 D CA 1.263 55.177 54.000 -0.144 0.000 0.829 217 D CB -0.136 40.612 40.800 -0.087 0.000 0.961 217 D HN 0.136 nan 8.370 nan 0.000 0.460 218 V N 1.534 121.426 119.914 -0.037 0.000 2.490 218 V HA -0.204 3.916 4.120 0.000 0.000 0.250 218 V C 2.514 178.686 176.094 0.130 0.000 1.061 218 V CA 1.889 64.244 62.300 0.092 0.000 1.064 218 V CB -0.641 31.319 31.823 0.228 0.000 0.670 218 V HN 0.244 nan 8.190 nan 0.000 0.461 219 S N -0.235 115.403 115.700 -0.103 0.000 2.461 219 S HA -0.064 4.406 4.470 0.000 0.000 0.228 219 S C 1.735 176.297 174.600 -0.063 0.000 1.005 219 S CA 0.547 58.618 58.200 -0.215 0.000 0.942 219 S CB -0.289 62.477 63.200 -0.724 0.000 0.776 219 S HN 0.615 nan 8.310 nan 0.000 0.514 220 K N 1.071 121.428 120.400 -0.071 0.000 2.459 220 K HA 0.211 4.531 4.320 0.000 0.000 0.193 220 K C 0.508 177.099 176.600 -0.015 0.000 1.030 220 K CA 0.183 56.444 56.287 -0.043 0.000 1.026 220 K CB 0.154 32.614 32.500 -0.067 0.000 0.809 220 K HN 0.538 nan 8.250 nan 0.000 0.504 221 E N 1.263 121.461 120.200 -0.003 0.000 2.392 221 E HA -0.022 4.328 4.350 0.000 0.000 0.256 221 E C -0.492 176.031 176.600 -0.129 0.000 1.145 221 E CA -0.177 56.164 56.400 -0.099 0.000 0.929 221 E CB 0.777 30.359 29.700 -0.196 0.000 0.998 221 E HN 0.032 nan 8.360 nan 0.000 0.442 225 S N 1.119 116.859 115.700 0.068 0.000 2.387 225 S HA -0.139 4.331 4.470 0.000 0.000 0.230 225 S C 1.990 176.652 174.600 0.104 0.000 1.035 225 S CA 1.293 59.538 58.200 0.075 0.000 1.014 225 S CB 0.084 63.330 63.200 0.076 0.000 0.836 225 S HN 0.301 nan 8.310 nan 0.000 0.466 226 K N 0.754 121.201 120.400 0.078 0.000 2.393 226 K HA 0.207 4.527 4.320 0.000 0.000 0.193 226 K C 0.406 177.057 176.600 0.085 0.000 1.026 226 K CA 0.176 56.541 56.287 0.131 0.000 1.064 226 K CB 0.111 32.656 32.500 0.076 0.000 0.833 226 K HN 0.311 nan 8.250 nan 0.000 0.521 227 R N 0.284 120.761 120.500 -0.039 0.000 2.404 227 R HA 0.226 4.566 4.340 0.000 0.000 0.291 227 R C 0.955 177.030 176.300 -0.375 0.000 1.025 227 R CA -0.153 55.888 56.100 -0.099 0.000 0.991 227 R CB 1.154 31.465 30.300 0.019 0.000 1.053 227 R HN -0.119 nan 8.270 nan 0.000 0.479 228 S N 0.138 115.667 115.700 -0.284 0.000 2.425 228 S HA -0.025 4.445 4.470 0.000 0.000 0.225 228 S C 0.575 175.050 174.600 -0.209 0.000 1.024 228 S CA 0.764 58.760 58.200 -0.340 0.000 0.951 228 S CB 0.172 63.368 63.200 -0.006 0.000 0.796 228 S HN 0.785 nan 8.310 nan 0.000 0.498 229 S N -0.265 115.374 115.700 -0.102 0.000 2.727 229 S HA 0.727 5.197 4.470 0.000 0.000 0.278 229 S C -1.672 172.989 174.600 0.103 0.000 1.186 229 S CA -0.918 57.268 58.200 -0.022 0.000 0.836 229 S CB 1.280 64.485 63.200 0.008 0.000 1.186 229 S HN 0.146 nan 8.310 nan 0.000 0.499 230 F N 0.567 120.451 119.950 -0.109 0.000 2.578 230 F HA 0.804 5.331 4.527 0.000 0.000 0.311 230 F C -1.784 173.837 175.800 -0.298 0.000 1.094 230 F CA -0.630 57.260 58.000 -0.183 0.000 0.923 230 F CB 2.012 40.812 39.000 -0.334 0.000 1.230 230 F HN 0.600 nan 8.300 nan 0.000 0.450 231 V N 4.967 124.097 119.914 -1.306 0.000 2.623 231 V HA 0.419 4.539 4.120 0.000 0.000 0.304 231 V C -1.237 173.955 176.094 -1.503 0.000 1.054 231 V CA -0.900 60.648 62.300 -1.254 0.000 0.882 231 V CB 1.582 32.807 31.823 -0.995 0.000 1.002 231 V HN 1.024 nan 8.190 nan 0.000 0.424 232 C N 6.269 124.768 119.300 -1.335 0.000 2.364 232 C HA 0.853 5.313 4.460 0.000 0.000 0.324 232 C C -0.496 174.170 174.990 -0.539 0.000 1.234 232 C CA -0.153 58.320 59.018 -0.908 0.000 1.417 232 C CB 0.629 27.874 27.740 -0.826 0.000 2.101 232 C HN 0.728 nan 8.230 nan 0.000 0.466 233 V N 7.132 126.819 119.914 -0.377 0.000 2.483 233 V HA 0.582 4.702 4.120 0.000 0.000 0.295 233 V C -0.231 175.807 176.094 -0.093 0.000 1.035 233 V CA -0.411 61.759 62.300 -0.216 0.000 0.896 233 V CB 1.726 33.415 31.823 -0.223 0.000 0.986 233 V HN 0.804 nan 8.190 nan 0.000 0.447 234 L N 5.599 126.812 121.223 -0.017 0.000 2.385 234 L HA 0.637 4.977 4.340 0.000 0.000 0.273 234 L C -1.059 175.835 176.870 0.040 0.000 0.990 234 L CA -0.430 54.430 54.840 0.034 0.000 0.821 234 L CB 1.897 44.009 42.059 0.088 0.000 1.279 234 L HN 0.419 nan 8.230 nan 0.000 0.412 235 L N 2.906 124.157 121.223 0.046 0.000 2.377 235 L HA 0.723 5.063 4.340 0.000 0.000 0.270 235 L C -0.250 176.673 176.870 0.090 0.000 0.991 235 L CA -0.028 54.840 54.840 0.048 0.000 0.851 235 L CB 1.684 43.756 42.059 0.023 0.000 1.218 235 L HN 0.669 nan 8.230 nan 0.000 0.420 236 S N 0.125 115.893 115.700 0.113 0.000 2.671 236 S HA 0.460 4.930 4.470 0.000 0.000 0.270 236 S C -1.227 173.448 174.600 0.125 0.000 1.166 236 S CA -0.658 57.673 58.200 0.218 0.000 0.868 236 S CB 1.143 64.545 63.200 0.336 0.000 1.190 236 S HN 0.594 nan 8.310 nan 0.000 0.494 237 H N 0.003 119.174 119.070 0.168 0.000 2.509 237 H HA 0.707 5.263 4.556 0.000 0.000 0.360 237 H C 0.664 176.106 175.328 0.191 0.000 1.398 237 H CA 0.959 56.957 56.048 -0.083 0.000 1.429 237 H CB 0.942 30.324 29.762 -0.633 0.000 1.611 237 H HN 1.082 nan 8.280 nan 0.000 0.606 238 G N -0.403 108.600 108.800 0.339 0.000 2.336 238 G HA2 0.229 4.189 3.960 0.000 0.000 0.300 238 G HA3 0.229 4.189 3.960 0.000 0.000 0.300 238 G C -1.274 173.797 174.900 0.285 0.000 1.375 238 G CA -0.565 44.834 45.100 0.497 0.000 0.885 238 G HN 0.608 nan 8.290 nan 0.000 0.599 239 E N -0.860 119.487 120.200 0.244 0.000 2.458 239 E HA 0.649 4.999 4.350 0.000 0.000 0.250 239 E C -0.736 175.916 176.600 0.085 0.000 0.883 239 E CA -0.949 55.534 56.400 0.139 0.000 0.868 239 E CB 1.278 31.060 29.700 0.136 0.000 1.593 239 E HN 0.371 nan 8.360 nan 0.000 0.410 240 E N -0.019 120.214 120.200 0.055 0.000 2.480 240 E HA 0.191 4.541 4.350 0.000 0.000 0.258 240 E C 0.710 177.323 176.600 0.021 0.000 0.984 240 E CA 1.673 58.094 56.400 0.033 0.000 0.930 240 E CB 0.047 29.760 29.700 0.022 0.000 0.936 240 E HN 0.780 nan 8.360 nan 0.000 0.466 241 G N 3.961 112.770 108.800 0.014 0.000 2.180 241 G HA2 -0.272 3.688 3.960 0.000 0.000 0.263 241 G HA3 -0.272 3.688 3.960 0.000 0.000 0.263 241 G C 0.199 175.095 174.900 -0.006 0.000 0.989 241 G CA 0.683 45.782 45.100 -0.002 0.000 0.692 241 G HN 0.480 nan 8.290 nan 0.000 0.526 242 I N -0.279 120.299 120.570 0.014 0.000 2.769 242 I HA 0.672 4.842 4.170 0.000 0.000 0.298 242 I C -0.290 175.858 176.117 0.052 0.000 1.128 242 I CA -1.545 59.751 61.300 -0.007 0.000 1.031 242 I CB 2.112 40.083 38.000 -0.048 0.000 1.235 242 I HN 0.159 nan 8.210 nan 0.000 0.423 243 I N 0.958 121.544 120.570 0.027 0.000 2.619 243 I HA 0.572 4.742 4.170 0.000 0.000 0.292 243 I C -1.428 174.750 176.117 0.102 0.000 1.100 243 I CA -0.393 60.996 61.300 0.148 0.000 1.043 243 I CB 1.504 39.590 38.000 0.143 0.000 1.239 243 I HN 0.173 nan 8.210 nan 0.000 0.420 244 F N 3.533 123.589 119.950 0.177 0.000 2.396 244 F HA 0.746 5.273 4.527 -0.000 0.000 0.343 244 F C 1.269 177.230 175.800 0.268 0.000 1.104 244 F CA 0.308 58.452 58.000 0.239 0.000 1.161 244 F CB 1.511 40.704 39.000 0.322 0.000 1.146 244 F HN 0.784 nan 8.300 nan 0.000 0.522 245 G N 0.134 109.110 108.800 0.292 0.000 2.535 245 G HA2 0.361 4.321 3.960 0.000 0.000 0.303 245 G HA3 0.361 4.321 3.960 0.000 0.000 0.303 245 G C 0.758 175.780 174.900 0.204 0.000 1.237 245 G CA -0.090 45.104 45.100 0.158 0.000 0.986 245 G HN 0.692 nan 8.290 nan 0.000 0.494 246 T N -1.750 112.792 114.554 -0.021 0.000 2.929 246 T HA -0.090 4.260 4.350 0.000 0.000 0.271 246 T C 0.983 175.689 174.700 0.010 0.000 1.085 246 T CA 1.119 63.169 62.100 -0.083 0.000 1.125 246 T CB -0.457 68.387 68.868 -0.040 0.000 0.874 246 T HN 0.609 nan 8.240 nan 0.000 0.494 255 P HA 0.494 nan 4.420 nan 0.000 0.274 255 P C -0.654 176.450 177.300 -0.327 0.000 1.237 255 P CA -0.289 62.324 63.100 -0.813 0.000 0.793 255 P CB 1.770 32.894 31.700 -0.959 0.000 0.977 256 V N 1.564 121.335 119.914 -0.238 0.000 2.612 256 V HA 0.166 4.286 4.120 0.000 0.000 0.301 256 V C 0.158 176.204 176.094 -0.079 0.000 1.059 256 V CA -0.905 61.334 62.300 -0.103 0.000 0.886 256 V CB 1.529 33.335 31.823 -0.028 0.000 1.007 256 V HN 0.669 nan 8.190 nan 0.000 0.426 257 D N 4.277 124.637 120.400 -0.067 0.000 2.450 257 D HA -0.002 4.638 4.640 0.000 0.000 0.247 257 D C 0.993 177.275 176.300 -0.029 0.000 1.162 257 D CA -0.315 53.653 54.000 -0.052 0.000 0.879 257 D CB 1.759 42.528 40.800 -0.053 0.000 1.163 257 D HN 0.386 nan 8.370 nan 0.000 0.472 258 L N 5.233 126.441 121.223 -0.024 0.000 2.043 258 L HA -0.215 4.125 4.340 0.000 0.000 0.212 258 L C 2.568 179.410 176.870 -0.048 0.000 1.075 258 L CA 1.897 56.726 54.840 -0.018 0.000 0.752 258 L CB -0.830 41.213 42.059 -0.026 0.000 0.891 258 L HN 0.627 nan 8.230 nan 0.000 0.432 259 K N -0.406 119.955 120.400 -0.066 0.000 2.089 259 K HA -0.324 3.996 4.320 0.000 0.000 0.210 259 K C 2.302 178.840 176.600 -0.102 0.000 1.048 259 K CA 2.254 58.487 56.287 -0.089 0.000 0.926 259 K CB -0.200 32.252 32.500 -0.080 0.000 0.714 259 K HN 0.318 nan 8.250 nan 0.000 0.448 260 K N 1.038 121.388 120.400 -0.083 0.000 2.063 260 K HA -0.154 4.166 4.320 0.000 0.000 0.208 260 K C 2.161 178.717 176.600 -0.074 0.000 1.048 260 K CA 1.870 58.090 56.287 -0.111 0.000 0.928 260 K CB -0.247 32.224 32.500 -0.048 0.000 0.713 260 K HN 0.462 nan 8.250 nan 0.000 0.442 261 I N -1.291 119.338 120.570 0.098 0.000 2.716 261 I HA -0.075 4.095 4.170 0.000 0.000 0.259 261 I C 1.701 178.057 176.117 0.398 0.000 1.172 261 I CA 1.315 62.820 61.300 0.342 0.000 1.478 261 I CB -0.587 37.608 38.000 0.325 0.000 1.104 261 I HN 0.083 nan 8.210 nan 0.000 0.439 262 T N -1.566 113.061 114.554 0.121 0.000 3.014 262 T HA 0.059 4.409 4.350 0.000 0.000 0.263 262 T C 1.656 176.411 174.700 0.093 0.000 1.078 262 T CA 0.592 62.723 62.100 0.052 0.000 1.135 262 T CB -0.534 68.109 68.868 -0.376 0.000 0.895 262 T HN 0.282 nan 8.240 nan 0.000 0.480 263 N N 1.324 119.966 118.700 -0.097 0.000 2.205 263 N HA -0.017 4.723 4.740 0.000 0.000 0.186 263 N C 1.207 176.583 175.510 -0.224 0.000 1.015 263 N CA 0.853 53.783 53.050 -0.200 0.000 0.862 263 N CB -0.632 37.653 38.487 -0.337 0.000 0.986 263 N HN 0.412 nan 8.380 nan 0.000 0.429 264 F N -0.318 119.549 119.950 -0.137 0.000 2.307 264 F HA -0.092 4.435 4.527 -0.000 0.000 0.301 264 F C 1.287 176.722 175.800 -0.608 0.000 1.076 264 F CA 0.739 58.495 58.000 -0.406 0.000 1.383 264 F CB -0.486 38.150 39.000 -0.607 0.000 1.055 264 F HN -0.006 nan 8.300 nan 0.000 0.526 265 F N -0.013 120.006 119.950 0.115 0.000 2.664 265 F HA 0.187 4.714 4.527 0.000 0.000 0.303 265 F C 1.173 176.981 175.800 0.014 0.000 1.092 265 F CA -0.686 57.334 58.000 0.035 0.000 1.305 265 F CB -0.406 38.645 39.000 0.086 0.000 1.054 265 F HN -0.232 nan 8.300 nan 0.000 0.565 266 R N 0.051 120.609 120.500 0.096 0.000 2.641 266 R HA 0.391 4.731 4.340 0.000 0.000 0.269 266 R C 1.545 177.868 176.300 0.039 0.000 1.074 266 R CA 0.233 56.371 56.100 0.063 0.000 1.133 266 R CB 0.075 30.386 30.300 0.017 0.000 1.029 266 R HN 0.194 nan 8.270 nan 0.000 0.488 267 G N 2.035 110.861 108.800 0.044 0.000 2.740 267 G HA2 -0.453 3.507 3.960 0.000 0.000 0.224 267 G HA3 -0.453 3.507 3.960 0.000 0.000 0.224 267 G C 0.938 175.850 174.900 0.020 0.000 1.156 267 G CA 1.546 46.668 45.100 0.036 0.000 0.766 267 G HN 0.954 nan 8.290 nan 0.000 0.623 268 D N 0.218 120.623 120.400 0.008 0.000 2.183 268 D HA -0.018 4.622 4.640 0.000 0.000 0.203 268 D C 2.460 178.754 176.300 -0.010 0.000 0.969 268 D CA 0.758 54.757 54.000 -0.001 0.000 0.842 268 D CB -0.463 40.332 40.800 -0.008 0.000 0.957 268 D HN 0.312 nan 8.370 nan 0.000 0.484 269 R N -0.554 119.933 120.500 -0.021 0.000 2.119 269 R HA 0.136 4.476 4.340 0.000 0.000 0.222 269 R C 0.577 176.853 176.300 -0.040 0.000 1.088 269 R CA 0.593 56.672 56.100 -0.034 0.000 0.984 269 R CB -0.057 30.208 30.300 -0.058 0.000 0.884 269 R HN 0.234 nan 8.270 nan 0.000 0.447 270 C N 0.910 120.188 119.300 -0.037 0.000 2.647 270 C HA 0.427 4.887 4.460 0.000 0.000 0.273 270 C C 1.185 176.172 174.990 -0.005 0.000 1.088 270 C CA -1.109 57.883 59.018 -0.042 0.000 1.529 270 C CB 0.041 27.723 27.740 -0.098 0.000 1.810 270 C HN 0.368 nan 8.230 nan 0.000 0.422 271 R N 1.757 122.263 120.500 0.010 0.000 2.189 271 R HA -0.046 4.294 4.340 0.000 0.000 0.223 271 R C 2.073 178.395 176.300 0.036 0.000 1.092 271 R CA 2.181 58.295 56.100 0.024 0.000 0.989 271 R CB -0.004 30.311 30.300 0.025 0.000 0.876 271 R HN 0.756 nan 8.270 nan 0.000 0.457 272 S N -0.223 115.507 115.700 0.049 0.000 2.447 272 S HA -0.062 4.408 4.470 0.000 0.000 0.233 272 S C 1.474 176.094 174.600 0.035 0.000 1.006 272 S CA 0.858 59.104 58.200 0.075 0.000 0.957 272 S CB -0.032 63.268 63.200 0.167 0.000 0.773 272 S HN 0.296 nan 8.310 nan 0.000 0.507 273 L N 1.197 122.410 121.223 -0.016 0.000 2.640 273 L HA 0.179 4.519 4.340 0.000 0.000 0.230 273 L C 0.190 177.063 176.870 0.005 0.000 1.123 273 L CA -0.091 54.719 54.840 -0.050 0.000 0.900 273 L CB -0.144 41.836 42.059 -0.132 0.000 1.146 273 L HN 0.097 nan 8.230 nan 0.000 0.484 274 T N 0.671 115.243 114.554 0.030 0.000 2.908 274 T HA 0.224 4.574 4.350 0.000 0.000 0.301 274 T C 1.186 175.932 174.700 0.076 0.000 1.019 274 T CA 1.112 63.244 62.100 0.053 0.000 1.152 274 T CB 0.779 69.678 68.868 0.051 0.000 0.966 274 T HN 0.586 nan 8.240 nan 0.000 0.540 275 G N 2.921 111.783 108.800 0.104 0.000 2.148 275 G HA2 -0.238 3.722 3.960 0.000 0.000 0.254 275 G HA3 -0.238 3.722 3.960 0.000 0.000 0.254 275 G C -0.029 174.993 174.900 0.203 0.000 0.981 275 G CA 0.158 45.352 45.100 0.157 0.000 0.670 275 G HN 0.666 nan 8.290 nan 0.000 0.528 276 K N 0.829 121.291 120.400 0.103 0.000 2.316 276 K HA 0.497 4.817 4.320 0.000 0.000 0.251 276 K C -2.608 173.927 176.600 -0.109 0.000 0.934 276 K CA -2.189 54.095 56.287 -0.005 0.000 0.802 276 K CB 2.761 35.221 32.500 -0.067 0.000 1.171 276 K HN -0.037 nan 8.250 nan 0.000 0.426 277 P HA 0.009 nan 4.420 nan 0.000 0.264 277 P C -1.267 175.955 177.300 -0.130 0.000 1.229 277 P CA 0.045 62.921 63.100 -0.375 0.000 0.780 277 P CB 0.272 31.571 31.700 -0.668 0.000 0.808 278 K N 4.330 124.721 120.400 -0.016 0.000 2.347 278 K HA 0.385 4.705 4.320 0.000 0.000 0.262 278 K C -0.023 176.607 176.600 0.050 0.000 1.052 278 K CA -0.489 55.838 56.287 0.067 0.000 0.946 278 K CB 0.786 33.419 32.500 0.222 0.000 1.220 278 K HN 0.431 nan 8.250 nan 0.000 0.450 279 L N 3.719 124.841 121.223 -0.168 0.000 2.276 279 L HA 0.471 4.811 4.340 0.000 0.000 0.286 279 L C -0.553 176.092 176.870 -0.376 0.000 1.061 279 L CA -0.670 54.074 54.840 -0.160 0.000 0.807 279 L CB 0.227 42.174 42.059 -0.187 0.000 1.177 279 L HN 0.363 nan 8.230 nan 0.000 0.429 280 F N 3.710 123.582 119.950 -0.131 0.000 2.449 280 F HA 0.527 5.054 4.527 0.000 0.000 0.342 280 F C 0.136 175.879 175.800 -0.095 0.000 1.127 280 F CA -0.434 57.490 58.000 -0.127 0.000 0.975 280 F CB 1.581 40.546 39.000 -0.059 0.000 1.146 280 F HN 0.242 nan 8.300 nan 0.000 0.444 281 I N 5.465 126.027 120.570 -0.014 0.000 2.362 281 I HA 0.433 4.603 4.170 0.000 0.000 0.289 281 I C -0.709 175.423 176.117 0.026 0.000 0.994 281 I CA -0.466 60.833 61.300 -0.001 0.000 1.158 281 I CB 1.364 39.333 38.000 -0.052 0.000 1.315 281 I HN 0.410 nan 8.210 nan 0.000 0.451 282 I N 5.997 126.599 120.570 0.052 0.000 2.418 282 I HA 0.248 4.418 4.170 0.000 0.000 0.287 282 I C -0.395 175.750 176.117 0.047 0.000 1.008 282 I CA -0.678 60.658 61.300 0.060 0.000 1.104 282 I CB 1.774 39.821 38.000 0.078 0.000 1.264 282 I HN 0.462 nan 8.210 nan 0.000 0.438 283 Q N 6.406 126.231 119.800 0.042 0.000 2.509 283 Q HA 0.783 5.123 4.340 0.000 0.000 0.236 283 Q C -1.328 174.698 176.000 0.044 0.000 1.073 283 Q CA -0.358 55.465 55.803 0.034 0.000 0.867 283 Q CB 1.223 29.973 28.738 0.021 0.000 1.181 283 Q HN 0.776 nan 8.270 nan 0.000 0.526 284 A N 1.885 124.736 122.820 0.052 0.000 2.612 284 A HA 0.614 4.934 4.320 0.000 0.000 0.293 284 A C -0.929 176.694 177.584 0.065 0.000 1.075 284 A CA -0.762 51.318 52.037 0.070 0.000 0.680 284 A CB 0.814 19.882 19.000 0.112 0.000 1.279 284 A HN 0.635 nan 8.150 nan 0.000 0.411 285 C N 0.525 119.870 119.300 0.075 0.000 2.601 285 C HA 0.440 4.900 4.460 0.000 0.000 0.409 285 C C 1.479 176.513 174.990 0.073 0.000 1.293 285 C CA -0.128 58.928 59.018 0.063 0.000 2.101 285 C CB -0.117 27.660 27.740 0.061 0.000 2.639 285 C HN 0.821 nan 8.230 nan 0.000 0.592 286 R N 1.476 122.008 120.500 0.053 0.000 2.586 286 R HA 0.436 4.776 4.340 0.000 0.000 0.336 286 R C 0.538 176.863 176.300 0.042 0.000 1.060 286 R CA 0.190 56.320 56.100 0.050 0.000 1.079 286 R CB 0.397 30.719 30.300 0.038 0.000 1.317 286 R HN 1.017 nan 8.270 nan 0.000 0.568 287 G N -0.303 108.522 108.800 0.041 0.000 2.368 287 G HA2 -0.148 3.812 3.960 0.000 0.000 0.302 287 G HA3 -0.148 3.812 3.960 0.000 0.000 0.302 287 G C 0.143 175.054 174.900 0.019 0.000 1.329 287 G CA -0.277 44.841 45.100 0.030 0.000 0.935 287 G HN -0.003 nan 8.290 nan 0.000 0.590 288 T N -1.693 112.867 114.554 0.010 0.000 3.122 288 T HA 0.342 4.692 4.350 0.000 0.000 0.250 288 T C 0.285 174.986 174.700 0.002 0.000 1.067 288 T CA 0.328 62.429 62.100 0.002 0.000 0.966 288 T CB 0.250 69.115 68.868 -0.006 0.000 1.002 288 T HN 0.397 nan 8.240 nan 0.000 0.542 289 E N 1.549 121.753 120.200 0.006 0.000 2.373 289 E HA 0.380 4.730 4.350 0.000 0.000 0.267 289 E C -0.429 176.173 176.600 0.004 0.000 1.032 289 E CA -0.223 56.179 56.400 0.005 0.000 0.889 289 E CB 1.179 30.882 29.700 0.006 0.000 0.984 289 E HN 0.492 nan 8.360 nan 0.000 0.425 290 L N 2.330 123.555 121.223 0.003 0.000 2.333 290 L HA 0.241 4.581 4.340 0.000 0.000 0.280 290 L C 0.241 177.113 176.870 0.003 0.000 1.004 290 L CA -0.815 54.027 54.840 0.003 0.000 0.820 290 L CB 1.603 43.663 42.059 0.001 0.000 1.247 290 L HN 0.285 nan 8.230 nan 0.000 0.416 291 D N 1.852 122.255 120.400 0.004 0.000 2.325 291 D HA 0.090 4.730 4.640 0.000 0.000 0.251 291 D C 0.517 176.819 176.300 0.002 0.000 1.196 291 D CA -0.246 53.757 54.000 0.003 0.000 0.866 291 D CB 1.597 42.400 40.800 0.004 0.000 1.101 291 D HN 0.595 nan 8.370 nan 0.000 0.476 292 C N 3.225 122.527 119.300 0.002 0.000 2.539 292 C HA 0.324 4.784 4.460 0.000 0.000 0.268 292 C C 1.333 176.324 174.990 0.001 0.000 1.395 292 C CA 0.492 59.511 59.018 0.001 0.000 1.757 292 C CB -1.380 26.361 27.740 0.001 0.000 1.851 292 C HN 0.887 nan 8.230 nan 0.000 0.545 293 G N 0.631 109.432 108.800 0.002 0.000 2.787 293 G HA2 -0.003 3.957 3.960 0.000 0.000 0.685 293 G HA3 -0.003 3.957 3.960 0.000 0.000 0.685 293 G C -1.114 173.787 174.900 0.002 0.000 1.437 293 G CA -0.046 45.056 45.100 0.002 0.000 0.872 293 G HN 0.440 nan 8.290 nan 0.000 0.566 294 I N 0.093 120.664 120.570 0.002 0.000 3.095 294 I HA 0.847 5.017 4.170 0.000 0.000 0.310 294 I C 0.007 176.125 176.117 0.001 0.000 1.196 294 I CA 0.515 61.816 61.300 0.002 0.000 0.985 294 I CB 1.816 39.817 38.000 0.002 0.000 1.250 294 I HN 1.740 nan 8.210 nan 0.000 0.446 295 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