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 1pau_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 0.000 176.277 176.300 -0.039 0.000 2.045 150 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 150 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 151 N N 1.138 119.809 118.700 -0.048 0.000 2.240 151 N HA 0.193 4.933 4.740 -0.000 0.000 0.240 151 N C -1.102 174.343 175.510 -0.109 0.000 1.277 151 N CA -0.305 52.700 53.050 -0.074 0.000 0.873 151 N CB 0.525 38.982 38.487 -0.050 0.000 1.222 151 N HN 0.266 nan 8.380 nan 0.000 0.507 152 S N -0.949 114.690 115.700 -0.101 0.000 2.569 152 S HA 0.533 5.003 4.470 -0.000 0.000 0.280 152 S C -0.951 173.607 174.600 -0.069 0.000 1.111 152 S CA -0.785 57.357 58.200 -0.097 0.000 0.887 152 S CB 1.046 64.244 63.200 -0.004 0.000 1.095 152 S HN 0.042 nan 8.310 nan 0.000 0.476 153 Y N 1.762 122.097 120.300 0.057 0.000 2.610 153 Y HA 0.216 4.766 4.550 -0.000 0.000 0.332 153 Y C 1.158 177.112 175.900 0.089 0.000 1.201 153 Y CA 0.080 58.227 58.100 0.079 0.000 1.465 153 Y CB 0.549 39.061 38.460 0.086 0.000 1.283 153 Y HN 0.706 nan 8.280 nan 0.000 0.563 154 K N 4.529 125.103 120.400 0.290 0.000 2.351 154 K HA 0.082 4.402 4.320 -0.000 0.000 0.287 154 K C -0.765 175.994 176.600 0.264 0.000 1.068 154 K CA -0.164 56.242 56.287 0.199 0.000 0.998 154 K CB 0.051 32.640 32.500 0.148 0.000 0.968 154 K HN 0.558 nan 8.250 nan 0.000 0.464 155 M N 5.965 125.670 119.600 0.175 0.000 3.028 155 M HA 0.163 4.643 4.480 -0.000 0.000 0.296 155 M C -1.149 175.222 176.300 0.118 0.000 1.314 155 M CA -0.306 55.094 55.300 0.166 0.000 1.383 155 M CB -1.085 31.582 32.600 0.113 0.000 1.128 155 M HN 0.621 nan 8.290 nan 0.000 0.544 162 M N -0.790 118.688 119.600 -0.204 0.000 2.545 162 M HA 0.423 4.903 4.480 -0.000 0.000 0.264 162 M C 0.987 176.996 176.300 -0.485 0.000 1.155 162 M CA 1.809 56.842 55.300 -0.444 0.000 1.162 162 M CB -0.019 32.088 32.600 -0.822 0.000 1.330 162 M HN 0.141 nan 8.290 nan 0.000 0.479 163 G N 0.449 109.077 108.800 -0.288 0.000 2.334 163 G HA2 0.141 4.101 3.960 -0.000 0.000 0.315 163 G HA3 0.141 4.101 3.960 -0.000 0.000 0.315 163 G C -1.828 173.175 174.900 0.170 0.000 1.284 163 G CA -1.005 44.087 45.100 -0.013 0.000 0.985 163 G HN 0.095 nan 8.290 nan 0.000 0.504 164 L N -0.643 120.734 121.223 0.256 0.000 2.454 164 L HA 0.811 5.151 4.340 -0.000 0.000 0.256 164 L C 0.471 177.328 176.870 -0.022 0.000 1.136 164 L CA -0.347 54.605 54.840 0.187 0.000 0.804 164 L CB 1.681 43.928 42.059 0.315 0.000 1.181 164 L HN 1.216 nan 8.230 nan 0.000 0.469 165 C N 3.981 123.172 119.300 -0.182 0.000 3.220 165 C HA 0.453 4.913 4.460 -0.000 0.000 0.352 165 C C -0.960 173.802 174.990 -0.381 0.000 1.031 165 C CA -0.865 57.855 59.018 -0.495 0.000 1.338 165 C CB -0.866 26.555 27.740 -0.531 0.000 1.763 165 C HN 0.454 nan 8.230 nan 0.000 0.548 166 I N 5.827 126.143 120.570 -0.424 0.000 2.371 166 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 166 I C 0.243 176.205 176.117 -0.258 0.000 1.028 166 I CA -0.232 60.935 61.300 -0.222 0.000 1.345 166 I CB 1.109 39.064 38.000 -0.074 0.000 1.407 166 I HN 0.528 nan 8.210 nan 0.000 0.501 167 I N 7.381 127.848 120.570 -0.171 0.000 2.382 167 I HA 0.379 4.549 4.170 -0.000 0.000 0.286 167 I C -0.116 175.958 176.117 -0.072 0.000 1.002 167 I CA -0.402 60.810 61.300 -0.147 0.000 1.135 167 I CB 1.638 39.558 38.000 -0.133 0.000 1.288 167 I HN 0.328 nan 8.210 nan 0.000 0.448 168 I N 6.367 126.910 120.570 -0.045 0.000 2.306 168 I HA 0.207 4.377 4.170 -0.000 0.000 0.288 168 I C 0.116 176.228 176.117 -0.010 0.000 1.036 168 I CA -0.198 61.095 61.300 -0.012 0.000 1.221 168 I CB 0.596 38.610 38.000 0.023 0.000 1.385 168 I HN 0.577 nan 8.210 nan 0.000 0.472 169 N N 7.227 125.914 118.700 -0.021 0.000 2.485 169 N HA 0.258 4.998 4.740 -0.000 0.000 0.243 169 N C -1.067 174.415 175.510 -0.048 0.000 0.987 169 N CA -0.317 52.719 53.050 -0.023 0.000 0.940 169 N CB 0.726 39.198 38.487 -0.025 0.000 1.122 169 N HN 0.634 nan 8.380 nan 0.000 0.509 170 N N 3.313 121.986 118.700 -0.045 0.000 2.444 170 N HA 0.104 4.844 4.740 -0.000 0.000 0.262 170 N C 0.527 175.946 175.510 -0.151 0.000 0.974 170 N CA -0.402 52.548 53.050 -0.167 0.000 0.933 170 N CB 2.245 40.629 38.487 -0.172 0.000 1.137 170 N HN 0.554 nan 8.380 nan 0.000 0.498 171 K N 1.866 122.138 120.400 -0.213 0.000 2.325 171 K HA 0.181 4.501 4.320 -0.000 0.000 0.203 171 K C -0.312 176.252 176.600 -0.061 0.000 1.128 171 K CA 0.215 56.469 56.287 -0.054 0.000 0.931 171 K CB 0.509 32.995 32.500 -0.024 0.000 1.125 171 K HN 0.380 nan 8.250 nan 0.000 0.487 172 N N 0.987 119.557 118.700 -0.217 0.000 2.425 172 N HA 0.229 4.969 4.740 -0.000 0.000 0.268 172 N C -1.198 174.127 175.510 -0.310 0.000 0.991 172 N CA -0.084 52.902 53.050 -0.107 0.000 0.931 172 N CB 0.931 39.398 38.487 -0.034 0.000 1.130 172 N HN -0.027 nan 8.380 nan 0.000 0.493 173 F N 0.383 120.368 119.950 0.058 0.000 2.557 173 F HA 0.331 4.858 4.527 -0.000 0.000 0.336 173 F C 1.839 177.722 175.800 0.138 0.000 1.058 173 F CA -0.759 57.262 58.000 0.035 0.000 0.988 173 F CB 0.869 39.860 39.000 -0.016 0.000 1.275 173 F HN 0.389 nan 8.300 nan 0.000 0.488 174 H N 0.858 120.038 119.070 0.183 0.000 2.333 174 H HA 0.052 4.608 4.556 -0.000 0.000 0.302 174 H C 1.980 177.354 175.328 0.077 0.000 1.075 174 H CA 1.143 57.250 56.048 0.097 0.000 1.348 174 H CB -0.645 29.165 29.762 0.080 0.000 1.393 174 H HN 0.699 nan 8.280 nan 0.000 0.509 175 G N 0.459 109.211 108.800 -0.080 0.000 3.332 175 G HA2 0.085 4.045 3.960 -0.000 0.000 0.242 175 G HA3 0.085 4.045 3.960 -0.000 0.000 0.242 175 G C 0.183 174.942 174.900 -0.236 0.000 1.276 175 G CA -0.188 44.840 45.100 -0.119 0.000 0.988 175 G HN 0.071 nan 8.290 nan 0.000 0.517 176 M N 2.192 121.603 119.600 -0.316 0.000 2.180 176 M HA 0.236 4.716 4.480 -0.000 0.000 0.350 176 M C 0.409 176.508 176.300 -0.336 0.000 1.125 176 M CA -0.369 54.566 55.300 -0.608 0.000 1.031 176 M CB 1.145 33.093 32.600 -1.086 0.000 1.623 176 M HN 0.131 nan 8.290 nan 0.000 0.451 177 T N 0.209 114.606 114.554 -0.261 0.000 2.898 177 T HA 0.298 4.648 4.350 -0.000 0.000 0.301 177 T C 0.572 175.390 174.700 0.196 0.000 1.049 177 T CA -0.690 61.410 62.100 -0.000 0.000 1.095 177 T CB 0.560 69.437 68.868 0.014 0.000 0.976 177 T HN 0.566 nan 8.240 nan 0.000 0.539 178 S N 1.142 116.969 115.700 0.211 0.000 2.560 178 S HA 0.131 4.601 4.470 -0.000 0.000 0.284 178 S C 0.716 175.442 174.600 0.210 0.000 1.327 178 S CA -0.521 57.837 58.200 0.264 0.000 1.055 178 S CB 0.055 63.348 63.200 0.154 0.000 0.868 178 S HN 0.523 nan 8.310 nan 0.000 0.506 179 R N 2.516 123.149 120.500 0.221 0.000 3.235 179 R HA 0.171 4.511 4.340 -0.000 0.000 0.232 179 R C -0.262 176.069 176.300 0.052 0.000 1.475 179 R CA -0.153 56.001 56.100 0.090 0.000 1.405 179 R CB 0.130 30.470 30.300 0.066 0.000 1.266 179 R HN 0.416 nan 8.270 nan 0.000 0.650 180 S N 0.592 116.319 115.700 0.044 0.000 2.537 180 S HA 0.224 4.694 4.470 -0.000 0.000 0.286 180 S C 1.421 176.030 174.600 0.015 0.000 1.299 180 S CA 0.768 58.985 58.200 0.029 0.000 1.067 180 S CB 1.223 64.439 63.200 0.028 0.000 0.864 180 S HN 0.908 nan 8.310 nan 0.000 0.494 181 G N 2.392 111.200 108.800 0.012 0.000 2.234 181 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.235 181 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.235 181 G C 1.015 175.918 174.900 0.004 0.000 0.997 181 G CA 0.508 45.612 45.100 0.007 0.000 0.623 181 G HN 0.707 nan 8.290 nan 0.000 0.514 182 T N 0.431 114.988 114.554 0.005 0.000 2.929 182 T HA -0.043 4.307 4.350 -0.000 0.000 0.271 182 T C 1.932 176.632 174.700 0.001 0.000 1.085 182 T CA 2.120 64.222 62.100 0.003 0.000 1.125 182 T CB -0.393 68.479 68.868 0.007 0.000 0.874 182 T HN 0.472 nan 8.240 nan 0.000 0.494 183 D N 0.461 120.862 120.400 0.002 0.000 2.144 183 D HA -0.056 4.584 4.640 -0.000 0.000 0.200 183 D C 2.210 178.511 176.300 0.001 0.000 0.978 183 D CA 0.922 54.922 54.000 -0.000 0.000 0.833 183 D CB -0.174 40.626 40.800 0.000 0.000 0.961 183 D HN 0.344 nan 8.370 nan 0.000 0.470 184 V N 1.766 121.682 119.914 0.002 0.000 2.343 184 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 184 V C 1.940 178.036 176.094 0.004 0.000 1.051 184 V CA 1.672 63.974 62.300 0.003 0.000 1.036 184 V CB -0.416 31.409 31.823 0.003 0.000 0.654 184 V HN 0.017 nan 8.190 nan 0.000 0.451 185 D N 0.498 120.901 120.400 0.004 0.000 2.097 185 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 185 D C 2.260 178.565 176.300 0.009 0.000 0.984 185 D CA 1.658 55.662 54.000 0.007 0.000 0.826 185 D CB -0.407 40.395 40.800 0.005 0.000 0.973 185 D HN 0.418 nan 8.370 nan 0.000 0.460 186 A N 0.879 123.700 122.820 0.002 0.000 1.933 186 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 186 A C 2.268 179.856 177.584 0.006 0.000 1.175 186 A CA 2.236 54.272 52.037 -0.001 0.000 0.628 186 A CB -0.665 18.330 19.000 -0.008 0.000 0.814 186 A HN 0.238 nan 8.150 nan 0.000 0.444 187 A N -0.056 122.768 122.820 0.007 0.000 1.872 187 A HA -0.165 4.155 4.320 -0.000 0.000 0.214 187 A C 2.084 179.677 177.584 0.015 0.000 1.187 187 A CA 1.735 53.778 52.037 0.009 0.000 0.614 187 A CB -0.618 18.385 19.000 0.006 0.000 0.826 187 A HN 0.535 nan 8.150 nan 0.000 0.442 188 N N 0.425 119.133 118.700 0.013 0.000 2.043 188 N HA -0.122 4.618 4.740 -0.000 0.000 0.193 188 N C 1.719 177.245 175.510 0.028 0.000 1.037 188 N CA 1.777 54.834 53.050 0.012 0.000 0.851 188 N CB -0.480 38.011 38.487 0.007 0.000 1.027 188 N HN 0.462 nan 8.380 nan 0.000 0.422 189 L N 0.820 122.076 121.223 0.054 0.000 2.042 189 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 189 L C 2.753 179.726 176.870 0.171 0.000 1.076 189 L CA 1.272 56.194 54.840 0.136 0.000 0.749 189 L CB -0.428 41.704 42.059 0.121 0.000 0.893 189 L HN 0.235 nan 8.230 nan 0.000 0.432 190 R N -0.082 120.470 120.500 0.086 0.000 2.096 190 R HA -0.206 4.134 4.340 -0.000 0.000 0.240 190 R C 2.308 178.655 176.300 0.079 0.000 1.139 190 R CA 1.616 57.759 56.100 0.072 0.000 0.952 190 R CB -0.099 30.220 30.300 0.032 0.000 0.854 190 R HN 0.299 nan 8.270 nan 0.000 0.436 191 E N -0.266 119.962 120.200 0.048 0.000 2.031 191 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 191 E C 1.989 178.596 176.600 0.012 0.000 0.994 191 E CA 1.924 58.340 56.400 0.027 0.000 0.800 191 E CB -0.341 29.364 29.700 0.008 0.000 0.752 191 E HN 0.409 nan 8.360 nan 0.000 0.447 192 T N 0.999 115.540 114.554 -0.023 0.000 2.607 192 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 192 T C 1.768 176.367 174.700 -0.168 0.000 1.049 192 T CA 1.518 63.538 62.100 -0.134 0.000 1.162 192 T CB -0.580 68.146 68.868 -0.237 0.000 0.863 192 T HN 0.095 nan 8.240 nan 0.000 0.424 193 F N 1.173 121.095 119.950 -0.047 0.000 2.333 193 F HA 0.055 4.582 4.527 0.000 0.000 0.300 193 F C 2.539 178.379 175.800 0.066 0.000 1.083 193 F CA 0.608 58.583 58.000 -0.042 0.000 1.395 193 F CB -0.325 38.565 39.000 -0.184 0.000 1.056 193 F HN 0.004 nan 8.300 nan 0.000 0.529 194 R N 0.537 121.139 120.500 0.170 0.000 2.066 194 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 194 R C 1.799 178.155 176.300 0.093 0.000 1.131 194 R CA 1.433 57.608 56.100 0.125 0.000 0.955 194 R CB -0.273 30.072 30.300 0.075 0.000 0.851 194 R HN 0.135 nan 8.270 nan 0.000 0.432 195 N N 0.717 119.447 118.700 0.050 0.000 2.573 195 N HA -0.090 4.650 4.740 -0.000 0.000 0.187 195 N C 0.975 176.506 175.510 0.035 0.000 1.107 195 N CA 0.721 53.785 53.050 0.024 0.000 0.918 195 N CB 0.168 38.650 38.487 -0.008 0.000 0.966 195 N HN 0.343 nan 8.380 nan 0.000 0.448 196 L N -0.096 121.182 121.223 0.090 0.000 2.667 196 L HA 0.152 4.492 4.340 -0.000 0.000 0.232 196 L C 0.093 177.050 176.870 0.144 0.000 1.138 196 L CA -0.050 54.876 54.840 0.145 0.000 0.921 196 L CB 0.193 42.397 42.059 0.241 0.000 1.180 196 L HN -0.133 nan 8.230 nan 0.000 0.487 197 K N -1.197 119.266 120.400 0.104 0.000 3.230 197 K HA -0.208 4.112 4.320 -0.000 0.000 0.285 197 K C -0.708 175.874 176.600 -0.030 0.000 1.196 197 K CA 0.759 57.058 56.287 0.021 0.000 0.838 197 K CB -2.410 30.067 32.500 -0.039 0.000 1.262 197 K HN 0.181 nan 8.250 nan 0.000 0.492 198 Y N 0.763 121.102 120.300 0.065 0.000 2.335 198 Y HA 0.251 4.801 4.550 -0.000 0.000 0.323 198 Y C 1.032 176.950 175.900 0.030 0.000 1.224 198 Y CA -0.610 57.523 58.100 0.054 0.000 1.241 198 Y CB 1.027 39.541 38.460 0.090 0.000 1.235 198 Y HN 0.030 nan 8.280 nan 0.000 0.492 199 E N 2.489 122.788 120.200 0.165 0.000 1.893 199 E HA 0.268 4.618 4.350 -0.000 0.000 0.269 199 E C -1.256 175.389 176.600 0.075 0.000 1.129 199 E CA -0.334 56.122 56.400 0.094 0.000 0.904 199 E CB 0.310 30.048 29.700 0.063 0.000 1.077 199 E HN 0.405 nan 8.360 nan 0.000 0.407 200 V N 5.116 125.067 119.914 0.062 0.000 2.614 200 V HA 0.219 4.339 4.120 -0.000 0.000 0.291 200 V C 0.442 176.533 176.094 -0.004 0.000 1.049 200 V CA 0.111 62.416 62.300 0.007 0.000 1.038 200 V CB 0.953 32.791 31.823 0.025 0.000 0.980 200 V HN 0.609 nan 8.190 nan 0.000 0.481 201 R N 3.320 123.800 120.500 -0.033 0.000 2.502 201 R HA 0.401 4.741 4.340 -0.000 0.000 0.298 201 R C -1.243 175.037 176.300 -0.033 0.000 1.018 201 R CA -0.714 55.375 56.100 -0.019 0.000 0.899 201 R CB 1.410 31.709 30.300 -0.003 0.000 1.181 201 R HN 0.653 nan 8.270 nan 0.000 0.444 202 N N 2.294 120.981 118.700 -0.023 0.000 2.426 202 N HA 0.216 4.956 4.740 -0.000 0.000 0.275 202 N C -0.937 174.562 175.510 -0.018 0.000 1.019 202 N CA -0.316 52.719 53.050 -0.026 0.000 0.941 202 N CB 1.017 39.493 38.487 -0.019 0.000 1.123 202 N HN 0.102 nan 8.380 nan 0.000 0.486 203 K N 1.936 122.323 120.400 -0.020 0.000 2.413 203 K HA 0.389 4.709 4.320 -0.000 0.000 0.257 203 K C -0.930 175.656 176.600 -0.022 0.000 0.946 203 K CA -0.590 55.688 56.287 -0.014 0.000 0.823 203 K CB 1.489 33.987 32.500 -0.004 0.000 1.109 203 K HN 0.576 nan 8.250 nan 0.000 0.427 204 N N 1.364 120.048 118.700 -0.026 0.000 2.417 204 N HA 0.181 4.921 4.740 -0.000 0.000 0.300 204 N C -1.348 174.127 175.510 -0.057 0.000 1.102 204 N CA -0.595 52.430 53.050 -0.041 0.000 0.886 204 N CB 0.920 39.385 38.487 -0.036 0.000 1.203 204 N HN 0.371 nan 8.380 nan 0.000 0.496 205 D N 1.090 121.431 120.400 -0.098 0.000 2.890 205 D HA -0.181 4.459 4.640 -0.000 0.000 0.226 205 D C -0.924 175.316 176.300 -0.101 0.000 1.207 205 D CA 0.911 54.824 54.000 -0.145 0.000 0.764 205 D CB -0.696 40.026 40.800 -0.131 0.000 0.948 205 D HN 0.360 nan 8.370 nan 0.000 0.404 206 L N 0.460 121.633 121.223 -0.083 0.000 2.322 206 L HA 0.404 4.744 4.340 -0.000 0.000 0.279 206 L C 1.479 178.321 176.870 -0.046 0.000 1.036 206 L CA -0.823 53.992 54.840 -0.042 0.000 0.807 206 L CB 1.487 43.541 42.059 -0.009 0.000 1.226 206 L HN 0.137 nan 8.230 nan 0.000 0.433 207 T N -1.623 112.914 114.554 -0.028 0.000 2.868 207 T HA 0.181 4.531 4.350 -0.000 0.000 0.292 207 T C 1.191 175.903 174.700 0.020 0.000 1.028 207 T CA -0.664 61.422 62.100 -0.024 0.000 1.059 207 T CB 0.962 69.829 68.868 -0.002 0.000 0.991 207 T HN 0.764 nan 8.240 nan 0.000 0.531 208 R N 0.925 121.449 120.500 0.040 0.000 2.133 208 R HA -0.210 4.130 4.340 -0.000 0.000 0.247 208 R C 1.655 177.986 176.300 0.052 0.000 1.151 208 R CA 1.989 58.122 56.100 0.055 0.000 0.971 208 R CB -0.702 29.632 30.300 0.056 0.000 0.866 208 R HN 0.696 nan 8.270 nan 0.000 0.447 209 E N 1.020 121.245 120.200 0.043 0.000 2.047 209 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 209 E C 1.900 178.519 176.600 0.032 0.000 0.987 209 E CA 1.708 58.132 56.400 0.040 0.000 0.799 209 E CB -0.057 29.663 29.700 0.034 0.000 0.752 209 E HN 0.550 nan 8.360 nan 0.000 0.449 210 E N 0.133 120.348 120.200 0.026 0.000 2.204 210 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 210 E C 1.981 178.595 176.600 0.025 0.000 0.990 210 E CA 0.591 57.002 56.400 0.017 0.000 0.821 210 E CB -0.074 29.633 29.700 0.013 0.000 0.750 210 E HN 0.301 nan 8.360 nan 0.000 0.477 211 I N 0.452 121.049 120.570 0.044 0.000 2.133 211 I HA -0.243 3.927 4.170 -0.000 0.000 0.238 211 I C 2.329 178.493 176.117 0.079 0.000 1.074 211 I CA 0.818 62.160 61.300 0.070 0.000 1.342 211 I CB -0.268 37.786 38.000 0.089 0.000 1.053 211 I HN -0.012 nan 8.210 nan 0.000 0.404 212 V N 0.879 120.847 119.914 0.090 0.000 2.332 212 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 212 V C 2.480 178.531 176.094 -0.071 0.000 1.055 212 V CA 2.227 64.592 62.300 0.109 0.000 1.038 212 V CB -0.805 31.114 31.823 0.160 0.000 0.651 212 V HN 0.509 nan 8.190 nan 0.000 0.450 213 E N -0.069 120.103 120.200 -0.047 0.000 2.058 213 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 213 E C 2.195 178.727 176.600 -0.113 0.000 0.997 213 E CA 1.859 58.207 56.400 -0.087 0.000 0.801 213 E CB -0.169 29.510 29.700 -0.036 0.000 0.746 213 E HN 0.453 nan 8.360 nan 0.000 0.450 214 L N 0.550 121.743 121.223 -0.051 0.000 2.017 214 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 214 L C 2.315 179.166 176.870 -0.031 0.000 1.073 214 L CA 1.722 56.551 54.840 -0.019 0.000 0.745 214 L CB -0.387 41.693 42.059 0.034 0.000 0.894 214 L HN 0.234 nan 8.230 nan 0.000 0.432 215 M N -0.815 118.766 119.600 -0.032 0.000 2.213 215 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 215 M C 2.422 178.415 176.300 -0.511 0.000 1.062 215 M CA 1.454 56.739 55.300 -0.025 0.000 1.105 215 M CB -1.299 31.418 32.600 0.195 0.000 1.385 215 M HN 0.360 nan 8.290 nan 0.000 0.417 216 R N 0.505 120.535 120.500 -0.783 0.000 2.066 216 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 216 R C 1.480 177.514 176.300 -0.443 0.000 1.131 216 R CA 1.709 57.245 56.100 -0.940 0.000 0.955 216 R CB 0.015 29.875 30.300 -0.733 0.000 0.851 216 R HN 0.226 nan 8.270 nan 0.000 0.432 217 D N -0.181 120.062 120.400 -0.262 0.000 2.144 217 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 217 D C 1.880 178.132 176.300 -0.080 0.000 0.978 217 D CA 0.896 54.813 54.000 -0.139 0.000 0.833 217 D CB -0.018 40.731 40.800 -0.085 0.000 0.961 217 D HN 0.071 nan 8.370 nan 0.000 0.470 218 V N 1.162 121.056 119.914 -0.033 0.000 2.515 218 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 218 V C 2.446 178.623 176.094 0.138 0.000 1.058 218 V CA 1.843 64.211 62.300 0.113 0.000 1.064 218 V CB -0.561 31.431 31.823 0.282 0.000 0.675 218 V HN 0.264 nan 8.190 nan 0.000 0.461 219 S N -0.054 115.564 115.700 -0.136 0.000 2.428 219 S HA -0.124 4.346 4.470 -0.000 0.000 0.230 219 S C 1.777 176.340 174.600 -0.062 0.000 1.014 219 S CA 0.776 58.829 58.200 -0.245 0.000 0.957 219 S CB -0.336 62.469 63.200 -0.659 0.000 0.784 219 S HN 0.598 nan 8.310 nan 0.000 0.499 220 K N 1.230 121.581 120.400 -0.082 0.000 2.487 220 K HA 0.199 4.519 4.320 -0.000 0.000 0.192 220 K C 0.496 177.076 176.600 -0.033 0.000 1.027 220 K CA 0.228 56.483 56.287 -0.054 0.000 1.054 220 K CB 0.134 32.587 32.500 -0.080 0.000 0.824 220 K HN 0.580 nan 8.250 nan 0.000 0.510 221 E N 0.875 121.057 120.200 -0.031 0.000 2.369 221 E HA 0.008 4.358 4.350 -0.000 0.000 0.255 221 E C -0.460 176.030 176.600 -0.184 0.000 1.172 221 E CA -0.369 55.947 56.400 -0.140 0.000 0.932 221 E CB 0.689 30.240 29.700 -0.248 0.000 1.040 221 E HN -0.007 nan 8.360 nan 0.000 0.454 225 S N 0.959 116.684 115.700 0.042 0.000 2.419 225 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 225 S C 1.749 176.376 174.600 0.046 0.000 1.019 225 S CA 1.374 59.593 58.200 0.031 0.000 0.982 225 S CB 0.070 63.305 63.200 0.059 0.000 0.789 225 S HN 0.246 nan 8.310 nan 0.000 0.490 226 K N 0.540 120.966 120.400 0.043 0.000 2.372 226 K HA 0.252 4.572 4.320 -0.000 0.000 0.200 226 K C 0.210 176.842 176.600 0.052 0.000 1.022 226 K CA 0.086 56.436 56.287 0.105 0.000 1.125 226 K CB 0.443 32.987 32.500 0.074 0.000 0.855 226 K HN 0.188 nan 8.250 nan 0.000 0.524 227 R N -0.669 119.783 120.500 -0.081 0.000 2.604 227 R HA 0.327 4.667 4.340 -0.000 0.000 0.287 227 R C 0.406 176.499 176.300 -0.344 0.000 0.970 227 R CA -0.311 55.729 56.100 -0.100 0.000 0.946 227 R CB 1.712 32.031 30.300 0.032 0.000 1.127 227 R HN -0.055 nan 8.270 nan 0.000 0.473 228 S N 0.181 115.765 115.700 -0.193 0.000 2.388 228 S HA -0.022 4.447 4.470 -0.000 0.000 0.223 228 S C 0.680 175.199 174.600 -0.135 0.000 1.034 228 S CA 0.730 58.826 58.200 -0.173 0.000 0.963 228 S CB 0.205 63.435 63.200 0.050 0.000 0.827 228 S HN 0.776 nan 8.310 nan 0.000 0.481 229 S N -0.199 115.470 115.700 -0.052 0.000 2.840 229 S HA 0.772 5.242 4.470 -0.000 0.000 0.307 229 S C -1.519 173.157 174.600 0.126 0.000 1.180 229 S CA -0.856 57.351 58.200 0.012 0.000 0.846 229 S CB 1.586 64.832 63.200 0.076 0.000 1.233 229 S HN 0.198 nan 8.310 nan 0.000 0.548 230 F N 0.604 120.484 119.950 -0.116 0.000 2.588 230 F HA 0.709 5.236 4.527 -0.000 0.000 0.318 230 F C -1.823 173.756 175.800 -0.368 0.000 1.155 230 F CA -0.582 57.282 58.000 -0.226 0.000 0.967 230 F CB 1.652 40.413 39.000 -0.398 0.000 1.236 230 F HN 0.566 nan 8.300 nan 0.000 0.455 231 V N 5.286 124.491 119.914 -1.182 0.000 2.604 231 V HA 0.537 4.657 4.120 -0.000 0.000 0.305 231 V C -0.967 174.209 176.094 -1.530 0.000 1.043 231 V CA -0.855 60.730 62.300 -1.192 0.000 0.888 231 V CB 1.635 32.794 31.823 -1.106 0.000 0.995 231 V HN 0.982 nan 8.190 nan 0.000 0.429 232 C N 5.561 124.096 119.300 -1.275 0.000 2.431 232 C HA 0.825 5.285 4.460 -0.000 0.000 0.321 232 C C -0.629 174.052 174.990 -0.515 0.000 1.202 232 C CA -0.174 58.298 59.018 -0.909 0.000 1.398 232 C CB 0.658 27.888 27.740 -0.850 0.000 2.047 232 C HN 0.729 nan 8.230 nan 0.000 0.465 233 V N 7.065 126.759 119.914 -0.367 0.000 2.555 233 V HA 0.585 4.705 4.120 -0.000 0.000 0.302 233 V C -0.421 175.620 176.094 -0.088 0.000 1.038 233 V CA -0.453 61.718 62.300 -0.215 0.000 0.887 233 V CB 1.702 33.377 31.823 -0.246 0.000 0.991 233 V HN 0.766 nan 8.190 nan 0.000 0.434 234 L N 5.801 127.016 121.223 -0.014 0.000 2.372 234 L HA 0.568 4.908 4.340 -0.000 0.000 0.273 234 L C -0.923 175.969 176.870 0.036 0.000 0.989 234 L CA -0.250 54.609 54.840 0.033 0.000 0.841 234 L CB 1.576 43.685 42.059 0.083 0.000 1.225 234 L HN 0.424 nan 8.230 nan 0.000 0.414 235 L N 3.019 124.261 121.223 0.032 0.000 2.276 235 L HA 0.755 5.095 4.340 -0.000 0.000 0.286 235 L C 0.072 176.987 176.870 0.076 0.000 1.024 235 L CA -0.056 54.806 54.840 0.036 0.000 0.826 235 L CB 1.553 43.620 42.059 0.013 0.000 1.211 235 L HN 0.697 nan 8.230 nan 0.000 0.422 236 S N 0.751 116.511 115.700 0.100 0.000 2.660 236 S HA 0.363 4.833 4.470 -0.000 0.000 0.264 236 S C -1.240 173.447 174.600 0.144 0.000 1.131 236 S CA -0.743 57.582 58.200 0.209 0.000 0.846 236 S CB 1.047 64.429 63.200 0.303 0.000 1.151 236 S HN 0.603 nan 8.310 nan 0.000 0.486 237 H N -0.018 119.198 119.070 0.244 0.000 2.544 237 H HA 0.670 5.226 4.556 0.000 0.000 0.365 237 H C 0.667 176.206 175.328 0.352 0.000 1.268 237 H CA 0.916 57.033 56.048 0.116 0.000 1.400 237 H CB 1.121 30.727 29.762 -0.260 0.000 1.538 237 H HN 1.018 nan 8.280 nan 0.000 0.597 238 G N 0.083 109.182 108.800 0.498 0.000 2.320 238 G HA2 0.322 4.282 3.960 -0.000 0.000 0.296 238 G HA3 0.322 4.282 3.960 -0.000 0.000 0.296 238 G C -1.431 173.604 174.900 0.225 0.000 1.306 238 G CA -0.653 44.660 45.100 0.356 0.000 0.836 238 G HN 0.514 nan 8.290 nan 0.000 0.517 239 E N -1.099 119.153 120.200 0.088 0.000 2.460 239 E HA 0.413 4.763 4.350 -0.000 0.000 0.277 239 E C -1.190 175.415 176.600 0.008 0.000 1.010 239 E CA -0.998 55.435 56.400 0.055 0.000 0.838 239 E CB 2.177 31.908 29.700 0.051 0.000 1.448 239 E HN 0.424 nan 8.360 nan 0.000 0.462 240 E N 0.160 120.363 120.200 0.004 0.000 2.606 240 E HA 0.127 4.477 4.350 -0.000 0.000 0.248 240 E C 0.565 177.147 176.600 -0.029 0.000 1.005 240 E CA 1.673 58.068 56.400 -0.009 0.000 0.946 240 E CB -0.255 29.441 29.700 -0.006 0.000 0.928 240 E HN 0.720 nan 8.360 nan 0.000 0.494 241 G N 3.957 112.737 108.800 -0.033 0.000 2.148 241 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 241 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 241 G C 0.203 175.061 174.900 -0.071 0.000 0.981 241 G CA 0.342 45.412 45.100 -0.051 0.000 0.670 241 G HN 0.502 nan 8.290 nan 0.000 0.528 242 I N 0.244 120.766 120.570 -0.081 0.000 2.619 242 I HA 0.613 4.783 4.170 -0.000 0.000 0.292 242 I C -0.171 175.865 176.117 -0.134 0.000 1.100 242 I CA -1.464 59.750 61.300 -0.143 0.000 1.043 242 I CB 2.009 39.871 38.000 -0.230 0.000 1.239 242 I HN 0.208 nan 8.210 nan 0.000 0.420 243 I N 1.531 122.023 120.570 -0.131 0.000 2.608 243 I HA 0.595 4.765 4.170 -0.000 0.000 0.295 243 I C -1.348 174.728 176.117 -0.069 0.000 1.049 243 I CA -0.374 60.913 61.300 -0.022 0.000 1.063 243 I CB 1.519 39.557 38.000 0.063 0.000 1.248 243 I HN 0.182 nan 8.210 nan 0.000 0.424 244 F N 3.528 123.562 119.950 0.140 0.000 2.410 244 F HA 0.717 5.244 4.527 -0.000 0.000 0.348 244 F C 1.219 177.162 175.800 0.238 0.000 1.106 244 F CA 0.282 58.392 58.000 0.183 0.000 1.163 244 F CB 1.534 40.654 39.000 0.200 0.000 1.129 244 F HN 0.772 nan 8.300 nan 0.000 0.516 245 G N 0.365 109.380 108.800 0.359 0.000 2.537 245 G HA2 0.340 4.300 3.960 -0.000 0.000 0.297 245 G HA3 0.340 4.300 3.960 -0.000 0.000 0.297 245 G C 0.788 175.828 174.900 0.232 0.000 1.310 245 G CA -0.072 45.151 45.100 0.205 0.000 1.027 245 G HN 0.667 nan 8.290 nan 0.000 0.505 246 T N -1.788 112.750 114.554 -0.026 0.000 2.962 246 T HA -0.069 4.280 4.350 -0.000 0.000 0.270 246 T C 0.954 175.519 174.700 -0.224 0.000 1.088 246 T CA 1.124 63.103 62.100 -0.202 0.000 1.127 246 T CB -0.413 68.201 68.868 -0.424 0.000 0.883 246 T HN 0.620 nan 8.240 nan 0.000 0.493 255 P HA 0.456 nan 4.420 nan 0.000 0.275 255 P C -0.603 176.600 177.300 -0.162 0.000 1.228 255 P CA -0.217 62.661 63.100 -0.370 0.000 0.786 255 P CB 1.890 33.236 31.700 -0.591 0.000 0.927 256 V N 3.486 123.309 119.914 -0.152 0.000 2.531 256 V HA 0.176 4.296 4.120 -0.000 0.000 0.301 256 V C 0.177 176.218 176.094 -0.087 0.000 1.034 256 V CA -0.716 61.546 62.300 -0.063 0.000 0.865 256 V CB 1.692 33.520 31.823 0.008 0.000 0.995 256 V HN 0.626 nan 8.190 nan 0.000 0.424 257 D N 5.061 125.414 120.400 -0.078 0.000 2.348 257 D HA 0.154 4.794 4.640 -0.000 0.000 0.253 257 D C 1.206 177.466 176.300 -0.068 0.000 1.161 257 D CA -0.420 53.530 54.000 -0.084 0.000 0.876 257 D CB 2.036 42.787 40.800 -0.082 0.000 1.160 257 D HN 0.347 nan 8.370 nan 0.000 0.459 258 L N 1.835 123.017 121.223 -0.069 0.000 2.034 258 L HA -0.296 4.044 4.340 -0.000 0.000 0.217 258 L C 2.736 179.539 176.870 -0.111 0.000 1.077 258 L CA 1.788 56.583 54.840 -0.075 0.000 0.769 258 L CB -0.503 41.505 42.059 -0.085 0.000 0.890 258 L HN 0.553 nan 8.230 nan 0.000 0.435 259 K N 0.504 120.835 120.400 -0.115 0.000 2.089 259 K HA -0.309 4.011 4.320 -0.000 0.000 0.210 259 K C 2.197 178.697 176.600 -0.166 0.000 1.048 259 K CA 2.143 58.349 56.287 -0.134 0.000 0.926 259 K CB -0.094 32.340 32.500 -0.111 0.000 0.714 259 K HN 0.179 nan 8.250 nan 0.000 0.448 260 K N 1.022 121.329 120.400 -0.155 0.000 2.009 260 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 260 K C 2.145 178.549 176.600 -0.327 0.000 1.049 260 K CA 1.978 58.127 56.287 -0.230 0.000 0.929 260 K CB -0.257 32.163 32.500 -0.134 0.000 0.714 260 K HN 0.424 nan 8.250 nan 0.000 0.440 261 I N -1.974 118.559 120.570 -0.061 0.000 2.761 261 I HA -0.066 4.104 4.170 -0.000 0.000 0.261 261 I C 1.449 177.704 176.117 0.229 0.000 1.198 261 I CA 0.962 62.393 61.300 0.219 0.000 1.482 261 I CB -0.445 37.755 38.000 0.332 0.000 1.100 261 I HN -0.003 nan 8.210 nan 0.000 0.445 262 T N 1.616 116.151 114.554 -0.032 0.000 2.812 262 T HA -0.053 4.297 4.350 -0.000 0.000 0.264 262 T C 1.708 176.406 174.700 -0.003 0.000 1.042 262 T CA 1.459 63.491 62.100 -0.113 0.000 1.140 262 T CB -0.340 68.334 68.868 -0.323 0.000 0.870 262 T HN 0.353 nan 8.240 nan 0.000 0.445 263 N N 1.149 119.745 118.700 -0.174 0.000 2.205 263 N HA -0.049 4.691 4.740 -0.000 0.000 0.186 263 N C 1.319 176.703 175.510 -0.211 0.000 1.015 263 N CA 0.817 53.734 53.050 -0.221 0.000 0.862 263 N CB -0.576 37.707 38.487 -0.340 0.000 0.986 263 N HN 0.323 nan 8.380 nan 0.000 0.429 264 F N -0.558 119.300 119.950 -0.153 0.000 2.307 264 F HA -0.089 4.438 4.527 -0.000 0.000 0.301 264 F C 1.257 176.693 175.800 -0.607 0.000 1.076 264 F CA 0.738 58.488 58.000 -0.417 0.000 1.383 264 F CB -0.495 38.133 39.000 -0.621 0.000 1.055 264 F HN 0.017 nan 8.300 nan 0.000 0.526 265 F N -0.465 119.538 119.950 0.088 0.000 2.682 265 F HA 0.194 4.721 4.527 0.000 0.000 0.308 265 F C 1.032 176.826 175.800 -0.011 0.000 1.093 265 F CA -0.645 57.353 58.000 -0.004 0.000 1.244 265 F CB -0.235 38.765 39.000 0.001 0.000 1.052 265 F HN -0.271 nan 8.300 nan 0.000 0.573 266 R N 0.448 121.014 120.500 0.110 0.000 2.316 266 R HA 0.504 4.844 4.340 -0.000 0.000 0.314 266 R C 1.208 177.528 176.300 0.033 0.000 1.069 266 R CA 0.354 56.492 56.100 0.063 0.000 0.959 266 R CB 0.283 30.595 30.300 0.020 0.000 0.987 266 R HN 0.262 nan 8.270 nan 0.000 0.446 267 G N 4.368 113.193 108.800 0.041 0.000 2.767 267 G HA2 -0.563 3.397 3.960 -0.000 0.000 0.360 267 G HA3 -0.563 3.397 3.960 -0.000 0.000 0.360 267 G C 0.718 175.628 174.900 0.016 0.000 1.050 267 G CA 1.332 46.449 45.100 0.029 0.000 0.914 267 G HN 0.958 nan 8.290 nan 0.000 0.805 268 D N 0.477 120.882 120.400 0.008 0.000 2.239 268 D HA -0.102 4.538 4.640 -0.000 0.000 0.202 268 D C 2.276 178.574 176.300 -0.004 0.000 0.993 268 D CA 1.878 55.879 54.000 0.002 0.000 0.874 268 D CB -0.379 40.419 40.800 -0.003 0.000 0.922 268 D HN 0.467 nan 8.370 nan 0.000 0.464 269 R N -0.760 119.734 120.500 -0.010 0.000 2.080 269 R HA 0.198 4.538 4.340 -0.000 0.000 0.222 269 R C 0.513 176.795 176.300 -0.029 0.000 1.107 269 R CA 0.683 56.771 56.100 -0.019 0.000 0.980 269 R CB -0.319 29.962 30.300 -0.031 0.000 0.879 269 R HN 0.295 nan 8.270 nan 0.000 0.439 270 C N 1.110 120.397 119.300 -0.021 0.000 2.816 270 C HA 0.420 4.880 4.460 -0.000 0.000 0.255 270 C C 1.237 176.231 174.990 0.006 0.000 1.141 270 C CA -1.051 57.956 59.018 -0.018 0.000 1.554 270 C CB -0.164 27.553 27.740 -0.038 0.000 1.778 270 C HN 0.364 nan 8.230 nan 0.000 0.429 271 R N 1.422 121.931 120.500 0.016 0.000 2.189 271 R HA -0.029 4.311 4.340 -0.000 0.000 0.223 271 R C 1.985 178.303 176.300 0.030 0.000 1.092 271 R CA 1.995 58.109 56.100 0.023 0.000 0.989 271 R CB -0.015 30.300 30.300 0.024 0.000 0.876 271 R HN 0.686 nan 8.270 nan 0.000 0.457 272 S N -0.267 115.458 115.700 0.042 0.000 2.481 272 S HA 0.009 4.479 4.470 -0.000 0.000 0.231 272 S C 1.322 175.928 174.600 0.010 0.000 0.996 272 S CA 0.653 58.888 58.200 0.057 0.000 0.942 272 S CB 0.069 63.351 63.200 0.136 0.000 0.768 272 S HN 0.288 nan 8.310 nan 0.000 0.520 273 L N 1.294 122.497 121.223 -0.032 0.000 2.693 273 L HA 0.163 4.503 4.340 -0.000 0.000 0.235 273 L C 0.030 176.883 176.870 -0.028 0.000 1.127 273 L CA -0.058 54.733 54.840 -0.082 0.000 0.914 273 L CB -0.012 41.946 42.059 -0.169 0.000 1.193 273 L HN 0.110 nan 8.230 nan 0.000 0.502 274 T N 0.516 115.075 114.554 0.008 0.000 2.908 274 T HA 0.231 4.581 4.350 -0.000 0.000 0.301 274 T C 1.248 175.984 174.700 0.060 0.000 1.019 274 T CA 0.938 63.060 62.100 0.038 0.000 1.152 274 T CB 0.881 69.775 68.868 0.044 0.000 0.966 274 T HN 0.551 nan 8.240 nan 0.000 0.540 275 G N 2.687 111.541 108.800 0.090 0.000 2.162 275 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 275 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 275 G C -0.008 174.999 174.900 0.178 0.000 0.976 275 G CA 0.157 45.349 45.100 0.154 0.000 0.655 275 G HN 0.681 nan 8.290 nan 0.000 0.533 276 K N 1.024 121.449 120.400 0.042 0.000 2.259 276 K HA 0.521 4.841 4.320 -0.000 0.000 0.249 276 K C -2.636 173.819 176.600 -0.242 0.000 0.942 276 K CA -2.109 54.118 56.287 -0.101 0.000 0.816 276 K CB 2.642 35.071 32.500 -0.119 0.000 1.155 276 K HN 0.002 nan 8.250 nan 0.000 0.428 277 P HA 0.080 nan 4.420 nan 0.000 0.271 277 P C -1.294 175.898 177.300 -0.180 0.000 1.233 277 P CA -0.169 62.651 63.100 -0.466 0.000 0.764 277 P CB 0.474 31.738 31.700 -0.726 0.000 0.825 278 K N 3.996 124.357 120.400 -0.064 0.000 2.334 278 K HA 0.428 4.748 4.320 -0.000 0.000 0.265 278 K C -0.199 176.390 176.600 -0.018 0.000 1.039 278 K CA -0.479 55.812 56.287 0.006 0.000 0.920 278 K CB 0.833 33.422 32.500 0.149 0.000 1.160 278 K HN 0.432 nan 8.250 nan 0.000 0.451 279 L N 3.693 124.770 121.223 -0.244 0.000 2.295 279 L HA 0.532 4.872 4.340 -0.000 0.000 0.285 279 L C -0.686 175.859 176.870 -0.542 0.000 1.035 279 L CA -0.804 53.896 54.840 -0.234 0.000 0.806 279 L CB 0.519 42.453 42.059 -0.208 0.000 1.214 279 L HN 0.399 nan 8.230 nan 0.000 0.426 280 F N 3.608 123.491 119.950 -0.112 0.000 2.460 280 F HA 0.530 5.057 4.527 0.000 0.000 0.341 280 F C 0.024 175.772 175.800 -0.087 0.000 1.130 280 F CA -0.379 57.554 58.000 -0.112 0.000 0.962 280 F CB 1.521 40.491 39.000 -0.050 0.000 1.171 280 F HN 0.236 nan 8.300 nan 0.000 0.436 281 I N 5.299 125.855 120.570 -0.023 0.000 2.354 281 I HA 0.460 4.630 4.170 -0.000 0.000 0.292 281 I C -0.622 175.507 176.117 0.021 0.000 0.989 281 I CA -0.512 60.783 61.300 -0.007 0.000 1.188 281 I CB 1.436 39.402 38.000 -0.057 0.000 1.342 281 I HN 0.414 nan 8.210 nan 0.000 0.457 282 I N 5.906 126.502 120.570 0.043 0.000 2.439 282 I HA 0.243 4.413 4.170 -0.000 0.000 0.285 282 I C -0.628 175.510 176.117 0.036 0.000 1.021 282 I CA -0.693 60.636 61.300 0.048 0.000 1.091 282 I CB 1.866 39.904 38.000 0.063 0.000 1.242 282 I HN 0.460 nan 8.210 nan 0.000 0.439 283 Q N 6.299 126.118 119.800 0.031 0.000 2.466 283 Q HA 0.816 5.156 4.340 -0.000 0.000 0.242 283 Q C -1.287 174.732 176.000 0.031 0.000 1.046 283 Q CA -0.321 55.496 55.803 0.024 0.000 0.841 283 Q CB 1.382 30.128 28.738 0.013 0.000 1.193 283 Q HN 0.800 nan 8.270 nan 0.000 0.508 284 A N 2.013 124.855 122.820 0.036 0.000 2.586 284 A HA 0.577 4.897 4.320 -0.000 0.000 0.291 284 A C -0.949 176.667 177.584 0.054 0.000 1.062 284 A CA -0.763 51.306 52.037 0.052 0.000 0.666 284 A CB 0.567 19.621 19.000 0.090 0.000 1.281 284 A HN 0.661 nan 8.150 nan 0.000 0.421 285 C N 0.172 119.517 119.300 0.075 0.000 2.604 285 C HA 0.499 4.959 4.460 -0.000 0.000 0.396 285 C C 1.549 176.579 174.990 0.068 0.000 1.282 285 C CA -0.120 58.939 59.018 0.070 0.000 2.292 285 C CB 0.060 27.853 27.740 0.088 0.000 2.633 285 C HN 0.825 nan 8.230 nan 0.000 0.620 286 R N 0.979 121.507 120.500 0.047 0.000 2.596 286 R HA 0.412 4.752 4.340 -0.000 0.000 0.369 286 R C 0.598 176.917 176.300 0.031 0.000 1.042 286 R CA 0.310 56.431 56.100 0.035 0.000 1.120 286 R CB 0.571 30.886 30.300 0.024 0.000 1.353 286 R HN 1.016 nan 8.270 nan 0.000 0.564 287 G N -0.196 108.628 108.800 0.039 0.000 2.398 287 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.251 287 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.251 287 G C -0.144 174.775 174.900 0.032 0.000 1.277 287 G CA -0.015 45.104 45.100 0.032 0.000 0.927 287 G HN -0.013 nan 8.290 nan 0.000 0.477 288 T N -1.546 113.021 114.554 0.023 0.000 3.209 288 T HA 0.445 4.795 4.350 -0.000 0.000 0.295 288 T C 0.196 174.905 174.700 0.014 0.000 0.977 288 T CA 0.183 62.294 62.100 0.019 0.000 0.922 288 T CB 0.491 69.368 68.868 0.015 0.000 1.152 288 T HN 0.489 nan 8.240 nan 0.000 0.527 289 E N 1.224 121.432 120.200 0.013 0.000 2.374 289 E HA 0.556 4.906 4.350 -0.000 0.000 0.260 289 E C -0.809 175.797 176.600 0.010 0.000 1.101 289 E CA -0.474 55.932 56.400 0.010 0.000 0.907 289 E CB 1.085 30.790 29.700 0.009 0.000 1.014 289 E HN 0.330 nan 8.360 nan 0.000 0.427 290 L N 1.609 122.837 121.223 0.008 0.000 2.362 290 L HA 0.269 4.609 4.340 -0.000 0.000 0.275 290 L C -0.445 176.429 176.870 0.007 0.000 0.998 290 L CA -0.779 54.065 54.840 0.008 0.000 0.820 290 L CB 1.791 43.854 42.059 0.007 0.000 1.270 290 L HN 0.448 nan 8.230 nan 0.000 0.415 291 D N 1.882 122.286 120.400 0.007 0.000 2.380 291 D HA 0.121 4.761 4.640 -0.000 0.000 0.230 291 D C 0.476 176.779 176.300 0.005 0.000 1.154 291 D CA -0.319 53.685 54.000 0.006 0.000 0.859 291 D CB 1.432 42.236 40.800 0.007 0.000 1.045 291 D HN 0.578 nan 8.370 nan 0.000 0.495 292 C N 3.371 122.673 119.300 0.004 0.000 2.511 292 C HA 0.280 4.740 4.460 -0.000 0.000 0.277 292 C C 1.434 176.426 174.990 0.003 0.000 1.451 292 C CA 0.321 59.341 59.018 0.004 0.000 1.735 292 C CB -1.564 26.178 27.740 0.003 0.000 1.704 292 C HN 0.862 nan 8.230 nan 0.000 0.571 293 G N 0.690 109.492 108.800 0.004 0.000 2.939 293 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.278 293 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.278 293 G C -1.015 173.887 174.900 0.003 0.000 1.487 293 G CA 0.131 45.233 45.100 0.003 0.000 0.935 293 G HN 0.559 nan 8.290 nan 0.000 0.553 294 I N -0.552 120.020 120.570 0.003 0.000 2.984 294 I HA 0.707 4.877 4.170 -0.000 0.000 0.303 294 I C -0.110 176.008 176.117 0.002 0.000 1.381 294 I CA 0.627 61.929 61.300 0.002 0.000 0.988 294 I CB 1.804 39.806 38.000 0.003 0.000 1.307 294 I HN 1.716 nan 8.210 nan 0.000 0.460 295 E N 0.000 120.201 120.200 0.002 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 0.002 0.000 0.976 295 E CB 0.000 29.701 29.700 0.002 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440