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 1rhr_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 0.000 176.281 176.300 -0.032 0.000 2.045 150 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 150 D CB 0.000 40.800 40.800 0.000 0.000 0.688 151 N N -0.415 118.265 118.700 -0.034 0.000 2.499 151 N HA 0.153 4.892 4.740 -0.000 0.000 0.182 151 N C -0.125 175.330 175.510 -0.092 0.000 1.034 151 N CA 0.812 53.829 53.050 -0.055 0.000 0.882 151 N CB 0.221 38.689 38.487 -0.031 0.000 1.125 151 N HN 0.355 nan 8.380 nan 0.000 0.436 152 S N 0.154 115.822 115.700 -0.053 0.000 2.525 152 S HA 0.413 4.883 4.470 -0.000 0.000 0.290 152 S C -0.131 174.468 174.600 -0.002 0.000 1.152 152 S CA -0.786 57.392 58.200 -0.038 0.000 1.072 152 S CB 1.050 64.271 63.200 0.034 0.000 1.027 152 S HN 0.066 nan 8.310 nan 0.000 0.500 153 Y N 1.601 121.936 120.300 0.058 0.000 2.748 153 Y HA 0.037 4.587 4.550 -0.000 0.000 0.352 153 Y C 1.189 177.147 175.900 0.096 0.000 1.274 153 Y CA 0.636 58.780 58.100 0.073 0.000 1.472 153 Y CB 0.484 38.986 38.460 0.069 0.000 1.350 153 Y HN 0.684 nan 8.280 nan 0.000 0.672 154 K N 2.570 123.196 120.400 0.377 0.000 2.281 154 K HA 0.317 4.637 4.320 -0.000 0.000 0.272 154 K C -1.321 175.503 176.600 0.372 0.000 1.048 154 K CA -0.492 55.992 56.287 0.328 0.000 0.898 154 K CB 0.231 32.957 32.500 0.377 0.000 1.128 154 K HN 0.490 nan 8.250 nan 0.000 0.460 155 M N 5.635 125.400 119.600 0.275 0.000 2.065 155 M HA 0.245 4.725 4.480 -0.000 0.000 0.308 155 M C -1.490 174.946 176.300 0.227 0.000 0.939 155 M CA -0.423 55.016 55.300 0.232 0.000 0.890 155 M CB -0.407 32.279 32.600 0.144 0.000 1.383 155 M HN 0.638 nan 8.290 nan 0.000 0.381 162 M N -0.434 119.062 119.600 -0.174 0.000 2.564 162 M HA 0.404 4.884 4.480 -0.000 0.000 0.254 162 M C 1.009 176.999 176.300 -0.516 0.000 1.299 162 M CA 1.778 56.869 55.300 -0.349 0.000 1.143 162 M CB 1.169 33.463 32.600 -0.510 0.000 1.427 162 M HN 0.258 nan 8.290 nan 0.000 0.538 163 G N 0.661 109.190 108.800 -0.451 0.000 2.579 163 G HA2 0.329 4.289 3.960 -0.000 0.000 0.080 163 G HA3 0.329 4.289 3.960 -0.000 0.000 0.080 163 G C -1.885 172.990 174.900 -0.042 0.000 1.040 163 G CA -0.149 44.802 45.100 -0.248 0.000 1.118 163 G HN 0.309 nan 8.290 nan 0.000 0.485 164 L N -0.596 120.725 121.223 0.163 0.000 2.847 164 L HA 0.589 4.929 4.340 -0.000 0.000 0.261 164 L C -1.384 175.557 176.870 0.119 0.000 0.926 164 L CA -0.737 54.218 54.840 0.191 0.000 1.010 164 L CB 1.411 43.606 42.059 0.227 0.000 1.538 164 L HN 1.061 nan 8.230 nan 0.000 0.465 165 C N 6.965 126.276 119.300 0.018 0.000 2.376 165 C HA 0.536 4.996 4.460 -0.000 0.000 0.341 165 C C 0.419 175.247 174.990 -0.270 0.000 1.106 165 C CA -0.665 58.157 59.018 -0.327 0.000 1.631 165 C CB -1.587 25.815 27.740 -0.563 0.000 1.649 165 C HN 0.678 nan 8.230 nan 0.000 0.456 166 I N 4.775 125.194 120.570 -0.252 0.000 2.598 166 I HA 0.191 4.361 4.170 -0.000 0.000 0.284 166 I C 0.263 176.251 176.117 -0.214 0.000 1.140 166 I CA 0.869 62.079 61.300 -0.151 0.000 1.420 166 I CB 0.507 38.472 38.000 -0.058 0.000 1.387 166 I HN 0.415 nan 8.210 nan 0.000 0.553 167 I N 7.505 128.002 120.570 -0.122 0.000 2.378 167 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 167 I C -0.062 176.023 176.117 -0.053 0.000 0.992 167 I CA -0.460 60.779 61.300 -0.101 0.000 1.154 167 I CB 1.737 39.705 38.000 -0.052 0.000 1.315 167 I HN 0.450 nan 8.210 nan 0.000 0.448 168 I N 5.578 126.121 120.570 -0.045 0.000 2.417 168 I HA 0.111 4.281 4.170 -0.000 0.000 0.283 168 I C 0.197 176.313 176.117 -0.002 0.000 1.121 168 I CA -0.348 60.945 61.300 -0.012 0.000 1.211 168 I CB 0.147 38.151 38.000 0.006 0.000 1.492 168 I HN 0.547 nan 8.210 nan 0.000 0.522 169 N N 4.780 123.474 118.700 -0.009 0.000 2.400 169 N HA 0.000 4.740 4.740 -0.000 0.000 0.278 169 N C -0.444 175.050 175.510 -0.026 0.000 1.247 169 N CA 0.396 53.440 53.050 -0.011 0.000 0.970 169 N CB 0.220 38.700 38.487 -0.013 0.000 1.312 169 N HN 0.369 nan 8.380 nan 0.000 0.488 170 N N 2.872 121.559 118.700 -0.022 0.000 2.408 170 N HA 0.155 4.895 4.740 -0.000 0.000 0.280 170 N C 0.158 175.587 175.510 -0.135 0.000 1.002 170 N CA -0.221 52.766 53.050 -0.106 0.000 0.907 170 N CB 1.774 40.223 38.487 -0.064 0.000 1.161 170 N HN 0.598 nan 8.380 nan 0.000 0.488 171 K N 1.751 121.992 120.400 -0.264 0.000 2.606 171 K HA 0.190 4.510 4.320 -0.000 0.000 0.199 171 K C -0.459 176.055 176.600 -0.143 0.000 1.403 171 K CA -0.033 56.188 56.287 -0.109 0.000 1.011 171 K CB 0.388 32.874 32.500 -0.023 0.000 1.623 171 K HN 0.383 nan 8.250 nan 0.000 0.512 172 N N 1.255 119.815 118.700 -0.232 0.000 2.444 172 N HA 0.205 4.945 4.740 -0.000 0.000 0.271 172 N C -1.217 174.135 175.510 -0.263 0.000 1.069 172 N CA 0.132 53.129 53.050 -0.088 0.000 0.965 172 N CB 0.677 39.134 38.487 -0.050 0.000 1.092 172 N HN -0.006 nan 8.380 nan 0.000 0.476 173 F N 0.826 120.837 119.950 0.101 0.000 2.469 173 F HA 0.209 4.736 4.527 -0.000 0.000 0.332 173 F C 1.836 177.722 175.800 0.144 0.000 1.103 173 F CA -0.863 57.218 58.000 0.135 0.000 0.979 173 F CB 0.983 40.067 39.000 0.139 0.000 1.137 173 F HN 0.502 nan 8.300 nan 0.000 0.463 174 H N 2.401 121.588 119.070 0.197 0.000 2.353 174 H HA -0.129 4.427 4.556 -0.000 0.000 0.298 174 H C 1.867 177.270 175.328 0.126 0.000 1.103 174 H CA 1.905 58.028 56.048 0.125 0.000 1.293 174 H CB -0.152 29.670 29.762 0.100 0.000 1.372 174 H HN 0.761 nan 8.280 nan 0.000 0.501 175 G N 0.006 108.847 108.800 0.068 0.000 3.233 175 G HA2 0.076 4.036 3.960 -0.000 0.000 0.227 175 G HA3 0.076 4.036 3.960 -0.000 0.000 0.227 175 G C 0.297 175.132 174.900 -0.108 0.000 1.175 175 G CA -0.393 44.706 45.100 -0.001 0.000 0.781 175 G HN 0.104 nan 8.290 nan 0.000 0.542 176 M N 2.489 121.991 119.600 -0.162 0.000 2.162 176 M HA 0.193 4.673 4.480 -0.000 0.000 0.356 176 M C 1.016 177.126 176.300 -0.316 0.000 1.303 176 M CA -0.777 54.182 55.300 -0.568 0.000 1.116 176 M CB 0.415 32.333 32.600 -1.138 0.000 1.632 176 M HN 0.200 nan 8.290 nan 0.000 0.469 177 T N 0.602 114.966 114.554 -0.316 0.000 2.937 177 T HA 0.075 4.425 4.350 -0.000 0.000 0.316 177 T C 0.538 175.368 174.700 0.216 0.000 1.079 177 T CA -0.531 61.564 62.100 -0.010 0.000 1.131 177 T CB 0.379 69.255 68.868 0.013 0.000 1.000 177 T HN 0.640 nan 8.240 nan 0.000 0.549 178 S N 2.483 118.321 115.700 0.231 0.000 2.455 178 S HA 0.200 4.670 4.470 -0.000 0.000 0.278 178 S C 0.444 175.182 174.600 0.230 0.000 1.216 178 S CA -0.906 57.470 58.200 0.293 0.000 1.055 178 S CB -0.365 62.938 63.200 0.172 0.000 0.939 178 S HN 0.666 nan 8.310 nan 0.000 0.494 179 R N 3.989 124.660 120.500 0.284 0.000 2.402 179 R HA 0.142 4.482 4.340 -0.000 0.000 0.331 179 R C -0.191 176.155 176.300 0.077 0.000 1.040 179 R CA 0.005 56.184 56.100 0.132 0.000 0.980 179 R CB 0.172 30.531 30.300 0.098 0.000 0.967 179 R HN 0.449 nan 8.270 nan 0.000 0.440 180 S N 1.901 117.629 115.700 0.046 0.000 2.430 180 S HA 0.474 4.944 4.470 -0.000 0.000 0.289 180 S C 1.118 175.725 174.600 0.011 0.000 1.143 180 S CA 0.062 58.279 58.200 0.029 0.000 1.067 180 S CB 1.596 64.811 63.200 0.025 0.000 0.964 180 S HN 0.940 nan 8.310 nan 0.000 0.485 181 G N 2.794 111.598 108.800 0.007 0.000 2.905 181 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.196 181 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.196 181 G C 1.051 175.948 174.900 -0.004 0.000 1.044 181 G CA 0.101 45.200 45.100 -0.002 0.000 0.778 181 G HN 0.562 nan 8.290 nan 0.000 0.474 182 T N 1.630 116.184 114.554 0.000 0.000 2.668 182 T HA -0.226 4.124 4.350 -0.000 0.000 0.265 182 T C 1.771 176.469 174.700 -0.002 0.000 1.041 182 T CA 2.184 64.285 62.100 0.001 0.000 1.160 182 T CB -0.456 68.421 68.868 0.015 0.000 0.857 182 T HN 0.485 nan 8.240 nan 0.000 0.455 183 D N 0.613 121.013 120.400 -0.001 0.000 2.097 183 D HA -0.070 4.570 4.640 -0.000 0.000 0.195 183 D C 2.362 178.658 176.300 -0.007 0.000 0.989 183 D CA 1.050 55.047 54.000 -0.004 0.000 0.827 183 D CB -0.561 40.237 40.800 -0.002 0.000 0.966 183 D HN 0.334 nan 8.370 nan 0.000 0.456 184 V N 1.558 121.467 119.914 -0.008 0.000 2.453 184 V HA -0.229 3.891 4.120 -0.000 0.000 0.252 184 V C 1.962 178.046 176.094 -0.017 0.000 1.068 184 V CA 1.659 63.952 62.300 -0.012 0.000 1.070 184 V CB -0.485 31.330 31.823 -0.013 0.000 0.664 184 V HN 0.038 nan 8.190 nan 0.000 0.461 185 D N 0.956 121.347 120.400 -0.016 0.000 2.077 185 D HA -0.085 4.555 4.640 -0.000 0.000 0.197 185 D C 2.331 178.621 176.300 -0.016 0.000 0.983 185 D CA 1.853 55.841 54.000 -0.019 0.000 0.841 185 D CB -0.526 40.264 40.800 -0.016 0.000 0.992 185 D HN 0.411 nan 8.370 nan 0.000 0.450 186 A N 0.952 123.766 122.820 -0.009 0.000 2.054 186 A HA -0.196 4.124 4.320 -0.000 0.000 0.223 186 A C 2.173 179.755 177.584 -0.004 0.000 1.169 186 A CA 2.584 54.619 52.037 -0.004 0.000 0.655 186 A CB -0.520 18.478 19.000 -0.004 0.000 0.812 186 A HN 0.295 nan 8.150 nan 0.000 0.462 187 A N -0.314 122.500 122.820 -0.010 0.000 1.887 187 A HA -0.029 4.291 4.320 -0.000 0.000 0.212 187 A C 1.889 179.459 177.584 -0.023 0.000 1.198 187 A CA 1.436 53.466 52.037 -0.012 0.000 0.628 187 A CB -0.517 18.476 19.000 -0.012 0.000 0.847 187 A HN 0.565 nan 8.150 nan 0.000 0.449 188 N N -0.287 118.393 118.700 -0.033 0.000 2.364 188 N HA -0.054 4.686 4.740 -0.000 0.000 0.183 188 N C 1.406 176.868 175.510 -0.081 0.000 1.022 188 N CA 1.107 54.126 53.050 -0.053 0.000 0.883 188 N CB -0.306 38.150 38.487 -0.053 0.000 0.965 188 N HN 0.484 nan 8.380 nan 0.000 0.438 189 L N -0.226 120.962 121.223 -0.059 0.000 2.071 189 L HA 0.068 4.408 4.340 -0.000 0.000 0.201 189 L C 2.542 179.402 176.870 -0.015 0.000 1.076 189 L CA 0.599 55.403 54.840 -0.060 0.000 0.755 189 L CB -0.431 41.638 42.059 0.016 0.000 0.915 189 L HN 0.121 nan 8.230 nan 0.000 0.445 190 R N 0.058 120.574 120.500 0.026 0.000 2.133 190 R HA -0.276 4.064 4.340 -0.000 0.000 0.247 190 R C 2.102 178.420 176.300 0.029 0.000 1.151 190 R CA 2.034 58.164 56.100 0.050 0.000 0.971 190 R CB -0.089 30.229 30.300 0.029 0.000 0.866 190 R HN 0.216 nan 8.270 nan 0.000 0.447 191 E N -0.337 119.854 120.200 -0.015 0.000 2.152 191 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 191 E C 1.517 178.078 176.600 -0.065 0.000 0.983 191 E CA 1.756 58.139 56.400 -0.028 0.000 0.818 191 E CB -0.152 29.527 29.700 -0.036 0.000 0.758 191 E HN 0.297 nan 8.360 nan 0.000 0.467 192 T N -0.003 114.461 114.554 -0.150 0.000 2.639 192 T HA -0.093 4.257 4.350 -0.000 0.000 0.261 192 T C 1.233 175.751 174.700 -0.303 0.000 1.053 192 T CA 1.443 63.364 62.100 -0.298 0.000 1.158 192 T CB -0.482 68.070 68.868 -0.528 0.000 0.863 192 T HN 0.147 nan 8.240 nan 0.000 0.413 193 F N 1.327 121.231 119.950 -0.077 0.000 2.641 193 F HA 0.174 4.701 4.527 -0.000 0.000 0.298 193 F C 2.373 178.205 175.800 0.054 0.000 1.146 193 F CA 0.098 58.051 58.000 -0.079 0.000 1.464 193 F CB -0.422 38.436 39.000 -0.236 0.000 1.101 193 F HN -0.006 nan 8.300 nan 0.000 0.585 194 R N 0.432 121.021 120.500 0.149 0.000 2.093 194 R HA -0.075 4.265 4.340 -0.000 0.000 0.224 194 R C 1.768 178.130 176.300 0.104 0.000 1.101 194 R CA 0.914 57.090 56.100 0.126 0.000 0.979 194 R CB -0.231 30.110 30.300 0.068 0.000 0.877 194 R HN 0.231 nan 8.270 nan 0.000 0.441 195 N N 0.503 119.240 118.700 0.063 0.000 2.457 195 N HA -0.057 4.683 4.740 -0.000 0.000 0.180 195 N C 1.317 176.875 175.510 0.081 0.000 1.050 195 N CA 0.603 53.680 53.050 0.046 0.000 0.906 195 N CB 0.269 38.756 38.487 -0.000 0.000 0.968 195 N HN 0.267 nan 8.380 nan 0.000 0.445 196 L N 0.218 121.535 121.223 0.157 0.000 2.607 196 L HA 0.172 4.512 4.340 -0.000 0.000 0.228 196 L C 0.160 177.183 176.870 0.256 0.000 1.123 196 L CA 0.192 55.169 54.840 0.229 0.000 0.890 196 L CB 0.212 42.464 42.059 0.321 0.000 1.103 196 L HN -0.045 nan 8.230 nan 0.000 0.468 197 K N -0.382 120.152 120.400 0.222 0.000 3.239 197 K HA -0.134 4.186 4.320 -0.000 0.000 0.266 197 K C -1.261 175.342 176.600 0.004 0.000 1.217 197 K CA 0.238 56.580 56.287 0.092 0.000 0.797 197 K CB -1.580 30.917 32.500 -0.005 0.000 1.377 197 K HN 0.088 nan 8.250 nan 0.000 0.518 198 Y N 0.424 120.762 120.300 0.063 0.000 2.457 198 Y HA 0.305 4.855 4.550 -0.000 0.000 0.333 198 Y C 0.756 176.670 175.900 0.022 0.000 1.119 198 Y CA -1.020 57.095 58.100 0.025 0.000 1.143 198 Y CB 1.080 39.528 38.460 -0.020 0.000 1.230 198 Y HN -0.046 nan 8.280 nan 0.000 0.469 199 E N 1.580 121.863 120.200 0.139 0.000 1.861 199 E HA 0.225 4.575 4.350 -0.000 0.000 0.263 199 E C -0.835 175.823 176.600 0.097 0.000 1.137 199 E CA -0.332 56.125 56.400 0.095 0.000 0.944 199 E CB 0.296 30.038 29.700 0.071 0.000 1.092 199 E HN 0.387 nan 8.360 nan 0.000 0.420 200 V N 2.678 122.647 119.914 0.092 0.000 2.432 200 V HA 0.474 4.594 4.120 -0.000 0.000 0.271 200 V C -0.443 175.674 176.094 0.038 0.000 1.046 200 V CA -0.607 61.725 62.300 0.053 0.000 0.945 200 V CB 0.743 32.610 31.823 0.072 0.000 0.992 200 V HN 0.404 nan 8.190 nan 0.000 0.471 201 R N 4.775 125.288 120.500 0.022 0.000 2.320 201 R HA 0.502 4.842 4.340 -0.000 0.000 0.319 201 R C -0.910 175.396 176.300 0.010 0.000 0.969 201 R CA -0.274 55.841 56.100 0.025 0.000 0.857 201 R CB 0.930 31.253 30.300 0.040 0.000 1.160 201 R HN 0.866 nan 8.270 nan 0.000 0.491 202 N N 2.052 120.758 118.700 0.010 0.000 2.434 202 N HA 0.289 5.029 4.740 -0.000 0.000 0.272 202 N C -0.756 174.758 175.510 0.006 0.000 1.040 202 N CA -0.650 52.401 53.050 0.003 0.000 0.956 202 N CB 0.992 39.481 38.487 0.004 0.000 1.108 202 N HN 0.059 nan 8.380 nan 0.000 0.481 203 K N 1.170 121.572 120.400 0.003 0.000 2.270 203 K HA 0.444 4.764 4.320 -0.000 0.000 0.255 203 K C -0.936 175.662 176.600 -0.004 0.000 0.936 203 K CA -0.645 55.646 56.287 0.006 0.000 0.809 203 K CB 1.011 33.521 32.500 0.017 0.000 1.131 203 K HN 0.578 nan 8.250 nan 0.000 0.427 204 N N 1.760 120.454 118.700 -0.010 0.000 2.370 204 N HA 0.264 5.004 4.740 -0.000 0.000 0.303 204 N C -1.434 174.051 175.510 -0.042 0.000 1.103 204 N CA -0.853 52.181 53.050 -0.027 0.000 0.848 204 N CB 1.120 39.591 38.487 -0.027 0.000 1.235 204 N HN 0.502 nan 8.380 nan 0.000 0.496 205 D N 1.500 121.854 120.400 -0.077 0.000 2.886 205 D HA -0.182 4.458 4.640 -0.000 0.000 0.221 205 D C -0.768 175.489 176.300 -0.072 0.000 1.227 205 D CA 0.932 54.859 54.000 -0.122 0.000 0.746 205 D CB -0.722 39.998 40.800 -0.134 0.000 0.935 205 D HN 0.385 nan 8.370 nan 0.000 0.399 206 L N 0.784 121.983 121.223 -0.040 0.000 2.272 206 L HA 0.267 4.607 4.340 -0.000 0.000 0.289 206 L C 1.708 178.587 176.870 0.015 0.000 1.032 206 L CA -0.905 53.934 54.840 -0.002 0.000 0.810 206 L CB 1.330 43.401 42.059 0.020 0.000 1.205 206 L HN 0.079 nan 8.230 nan 0.000 0.422 207 T N -0.508 114.061 114.554 0.024 0.000 2.649 207 T HA -0.002 4.348 4.350 -0.000 0.000 0.337 207 T C 1.371 176.096 174.700 0.043 0.000 1.070 207 T CA 0.041 62.166 62.100 0.043 0.000 1.052 207 T CB 0.589 69.485 68.868 0.048 0.000 0.994 207 T HN 0.817 nan 8.240 nan 0.000 0.544 208 R N 0.817 121.336 120.500 0.033 0.000 2.070 208 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 208 R C 0.411 176.732 176.300 0.034 0.000 1.138 208 R CA 1.221 57.333 56.100 0.020 0.000 0.936 208 R CB -0.843 29.444 30.300 -0.023 0.000 0.839 208 R HN 0.609 nan 8.270 nan 0.000 0.429 209 E N 1.216 121.435 120.200 0.031 0.000 1.795 209 E HA 0.041 4.391 4.350 -0.000 0.000 0.261 209 E C -0.228 176.401 176.600 0.047 0.000 1.238 209 E CA 0.498 56.922 56.400 0.041 0.000 1.001 209 E CB 0.800 30.519 29.700 0.031 0.000 1.065 209 E HN 0.586 nan 8.360 nan 0.000 0.418 210 E N 1.218 121.455 120.200 0.061 0.000 1.232 210 E HA -0.022 4.328 4.350 -0.000 0.000 0.212 210 E C 0.847 177.495 176.600 0.080 0.000 1.047 210 E CA 0.122 56.559 56.400 0.061 0.000 1.026 210 E CB -0.721 29.007 29.700 0.047 0.000 4.760 210 E HN 0.351 nan 8.360 nan 0.000 0.657 211 I N 1.132 121.752 120.570 0.084 0.000 2.480 211 I HA -0.076 4.094 4.170 -0.000 0.000 0.251 211 I C 2.041 178.242 176.117 0.140 0.000 1.124 211 I CA 0.739 62.099 61.300 0.101 0.000 1.444 211 I CB 0.111 38.163 38.000 0.086 0.000 1.098 211 I HN 0.024 nan 8.210 nan 0.000 0.428 212 V N 0.812 120.806 119.914 0.134 0.000 2.407 212 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 212 V C 2.473 178.740 176.094 0.287 0.000 1.055 212 V CA 1.619 64.036 62.300 0.194 0.000 1.049 212 V CB -0.619 31.301 31.823 0.161 0.000 0.662 212 V HN 0.379 nan 8.190 nan 0.000 0.455 213 E N 0.117 120.426 120.200 0.182 0.000 2.016 213 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 213 E C 2.157 178.856 176.600 0.165 0.000 0.985 213 E CA 1.013 57.499 56.400 0.144 0.000 0.802 213 E CB -0.887 28.863 29.700 0.083 0.000 0.762 213 E HN 0.423 nan 8.360 nan 0.000 0.448 214 L N 1.151 122.466 121.223 0.154 0.000 2.034 214 L HA -0.243 4.097 4.340 -0.000 0.000 0.217 214 L C 2.115 179.131 176.870 0.243 0.000 1.077 214 L CA 1.935 56.873 54.840 0.162 0.000 0.769 214 L CB -0.715 41.431 42.059 0.145 0.000 0.890 214 L HN 0.076 nan 8.230 nan 0.000 0.435 215 M N -0.025 119.777 119.600 0.336 0.000 2.080 215 M HA -0.208 4.272 4.480 -0.000 0.000 0.260 215 M C 2.389 179.010 176.300 0.535 0.000 1.068 215 M CA 2.365 57.975 55.300 0.517 0.000 1.109 215 M CB -1.129 31.740 32.600 0.448 0.000 1.342 215 M HN 0.544 nan 8.290 nan 0.000 0.405 216 R N -0.264 120.470 120.500 0.390 0.000 2.148 216 R HA -0.107 4.233 4.340 -0.000 0.000 0.223 216 R C 1.176 177.435 176.300 -0.068 0.000 1.088 216 R CA 1.704 57.678 56.100 -0.211 0.000 0.985 216 R CB -0.532 29.468 30.300 -0.500 0.000 0.880 216 R HN 0.211 nan 8.270 nan 0.000 0.451 217 D N 0.819 121.252 120.400 0.054 0.000 2.144 217 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 217 D C 1.872 178.229 176.300 0.094 0.000 0.978 217 D CA 1.174 55.204 54.000 0.050 0.000 0.833 217 D CB 0.144 40.989 40.800 0.075 0.000 0.961 217 D HN 0.099 nan 8.370 nan 0.000 0.470 218 V N 0.596 120.625 119.914 0.190 0.000 2.788 218 V HA -0.130 3.990 4.120 -0.000 0.000 0.251 218 V C 2.411 178.679 176.094 0.291 0.000 1.068 218 V CA 1.464 63.936 62.300 0.286 0.000 1.090 218 V CB -0.423 31.661 31.823 0.436 0.000 0.710 218 V HN 0.253 nan 8.190 nan 0.000 0.467 219 S N 0.408 116.145 115.700 0.061 0.000 2.357 219 S HA -0.092 4.378 4.470 -0.000 0.000 0.221 219 S C 1.062 175.683 174.600 0.036 0.000 1.031 219 S CA 0.584 58.701 58.200 -0.138 0.000 0.982 219 S CB -0.424 62.516 63.200 -0.433 0.000 0.853 219 S HN 0.599 nan 8.310 nan 0.000 0.458 220 K N 2.380 122.753 120.400 -0.046 0.000 2.278 220 K HA 0.431 4.751 4.320 -0.000 0.000 0.289 220 K C -0.353 176.208 176.600 -0.066 0.000 1.080 220 K CA 0.144 56.390 56.287 -0.068 0.000 0.934 220 K CB 0.190 32.628 32.500 -0.103 0.000 1.093 220 K HN 0.542 nan 8.250 nan 0.000 0.459 221 E N 2.609 122.718 120.200 -0.151 0.000 2.857 221 E HA -0.022 4.328 4.350 -0.000 0.000 0.309 221 E C -1.699 174.560 176.600 -0.568 0.000 1.113 221 E CA -0.493 55.709 56.400 -0.331 0.000 0.906 221 E CB 1.040 30.523 29.700 -0.362 0.000 1.191 221 E HN 0.488 nan 8.360 nan 0.000 0.449 225 S N 1.517 117.244 115.700 0.046 0.000 2.389 225 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 225 S C 1.772 176.430 174.600 0.096 0.000 1.048 225 S CA 1.970 60.206 58.200 0.061 0.000 1.117 225 S CB -0.026 63.199 63.200 0.041 0.000 1.020 225 S HN 0.411 nan 8.310 nan 0.000 0.430 226 K N 0.532 120.985 120.400 0.089 0.000 2.525 226 K HA 0.143 4.463 4.320 -0.000 0.000 0.192 226 K C 0.565 177.235 176.600 0.117 0.000 1.029 226 K CA 0.177 56.548 56.287 0.140 0.000 1.029 226 K CB 0.131 32.684 32.500 0.089 0.000 0.814 226 K HN 0.144 nan 8.250 nan 0.000 0.503 227 R N -0.036 120.483 120.500 0.032 0.000 2.357 227 R HA 0.144 4.484 4.340 -0.000 0.000 0.296 227 R C 0.919 177.067 176.300 -0.255 0.000 1.052 227 R CA -0.089 55.987 56.100 -0.041 0.000 0.988 227 R CB 1.263 31.586 30.300 0.037 0.000 1.025 227 R HN -0.055 nan 8.270 nan 0.000 0.469 228 S N 0.441 115.973 115.700 -0.279 0.000 2.425 228 S HA -0.010 4.460 4.470 -0.000 0.000 0.225 228 S C 0.375 174.771 174.600 -0.340 0.000 1.024 228 S CA 1.094 59.006 58.200 -0.480 0.000 0.951 228 S CB 0.218 63.314 63.200 -0.174 0.000 0.796 228 S HN 0.768 nan 8.310 nan 0.000 0.498 229 S N -1.127 114.462 115.700 -0.186 0.000 3.003 229 S HA 0.709 5.179 4.470 -0.000 0.000 0.313 229 S C -1.563 173.081 174.600 0.074 0.000 1.230 229 S CA -0.782 57.365 58.200 -0.088 0.000 0.977 229 S CB 1.217 64.381 63.200 -0.061 0.000 1.340 229 S HN 0.202 nan 8.310 nan 0.000 0.608 230 F N -0.087 119.787 119.950 -0.128 0.000 2.628 230 F HA 0.760 5.287 4.527 -0.000 0.000 0.309 230 F C -2.025 173.592 175.800 -0.306 0.000 1.108 230 F CA -0.702 57.177 58.000 -0.201 0.000 0.971 230 F CB 1.921 40.741 39.000 -0.301 0.000 1.279 230 F HN 0.604 nan 8.300 nan 0.000 0.441 231 V N 4.354 123.511 119.914 -1.261 0.000 2.612 231 V HA 0.376 4.496 4.120 -0.000 0.000 0.301 231 V C -1.352 173.829 176.094 -1.520 0.000 1.059 231 V CA -0.878 60.652 62.300 -1.283 0.000 0.886 231 V CB 1.740 32.846 31.823 -1.195 0.000 1.007 231 V HN 0.996 nan 8.190 nan 0.000 0.426 232 C N 6.788 125.228 119.300 -1.433 0.000 2.316 232 C HA 0.791 5.251 4.460 -0.000 0.000 0.324 232 C C -0.374 174.239 174.990 -0.628 0.000 1.226 232 C CA -0.240 58.133 59.018 -1.075 0.000 1.450 232 C CB 0.366 27.328 27.740 -1.296 0.000 2.123 232 C HN 0.686 nan 8.230 nan 0.000 0.454 233 V N 8.080 127.744 119.914 -0.417 0.000 2.347 233 V HA 0.450 4.570 4.120 -0.000 0.000 0.280 233 V C -0.120 175.899 176.094 -0.125 0.000 1.021 233 V CA -0.253 61.914 62.300 -0.221 0.000 0.847 233 V CB 1.242 32.975 31.823 -0.149 0.000 0.990 233 V HN 0.745 nan 8.190 nan 0.000 0.444 234 L N 6.580 127.767 121.223 -0.061 0.000 2.325 234 L HA 0.630 4.970 4.340 -0.000 0.000 0.281 234 L C -1.070 175.811 176.870 0.018 0.000 1.004 234 L CA -0.553 54.284 54.840 -0.005 0.000 0.823 234 L CB 1.720 43.800 42.059 0.036 0.000 1.236 234 L HN 0.454 nan 8.230 nan 0.000 0.415 235 L N 3.388 124.627 121.223 0.027 0.000 2.343 235 L HA 0.722 5.062 4.340 -0.000 0.000 0.278 235 L C -0.011 176.907 176.870 0.080 0.000 0.996 235 L CA 0.208 55.068 54.840 0.033 0.000 0.831 235 L CB 1.739 43.805 42.059 0.013 0.000 1.232 235 L HN 0.670 nan 8.230 nan 0.000 0.413 236 S N 0.215 115.979 115.700 0.106 0.000 2.680 236 S HA 0.471 4.941 4.470 -0.000 0.000 0.276 236 S C -1.084 173.586 174.600 0.117 0.000 1.189 236 S CA -0.675 57.673 58.200 0.246 0.000 0.909 236 S CB 0.756 64.168 63.200 0.353 0.000 1.227 236 S HN 0.601 nan 8.310 nan 0.000 0.501 237 H N -0.168 118.995 119.070 0.156 0.000 2.408 237 H HA 0.675 5.231 4.556 -0.000 0.000 0.345 237 H C 0.589 175.870 175.328 -0.078 0.000 1.547 237 H CA 0.853 56.774 56.048 -0.211 0.000 1.447 237 H CB 0.950 30.238 29.762 -0.790 0.000 1.686 237 H HN 1.009 nan 8.280 nan 0.000 0.625 238 G N -0.337 108.428 108.800 -0.058 0.000 2.328 238 G HA2 0.271 4.231 3.960 -0.000 0.000 0.295 238 G HA3 0.271 4.231 3.960 -0.000 0.000 0.295 238 G C -1.266 173.670 174.900 0.061 0.000 1.413 238 G CA -0.625 44.551 45.100 0.126 0.000 0.817 238 G HN 0.507 nan 8.290 nan 0.000 0.546 239 E N -0.995 119.297 120.200 0.155 0.000 2.524 239 E HA 0.495 4.845 4.350 -0.000 0.000 0.219 239 E C -0.992 175.655 176.600 0.077 0.000 0.776 239 E CA -0.864 55.596 56.400 0.099 0.000 0.944 239 E CB 1.352 31.137 29.700 0.142 0.000 1.719 239 E HN 0.373 nan 8.360 nan 0.000 0.384 240 E N 0.050 120.284 120.200 0.057 0.000 2.105 240 E HA 0.305 4.655 4.350 -0.000 0.000 0.285 240 E C 0.302 176.925 176.600 0.040 0.000 1.055 240 E CA 0.735 57.158 56.400 0.039 0.000 0.843 240 E CB 0.296 30.011 29.700 0.025 0.000 1.067 240 E HN 0.692 nan 8.360 nan 0.000 0.398 241 G N 4.683 113.505 108.800 0.036 0.000 2.253 241 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.251 241 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.251 241 G C 0.139 175.062 174.900 0.038 0.000 0.998 241 G CA 0.197 45.313 45.100 0.025 0.000 0.621 241 G HN 0.484 nan 8.290 nan 0.000 0.524 242 I N 1.287 121.899 120.570 0.070 0.000 2.460 242 I HA 0.666 4.836 4.170 -0.000 0.000 0.298 242 I C 0.419 176.635 176.117 0.166 0.000 0.989 242 I CA -1.033 60.322 61.300 0.092 0.000 1.173 242 I CB 1.545 39.608 38.000 0.105 0.000 1.338 242 I HN 0.213 nan 8.210 nan 0.000 0.456 243 I N 4.102 124.767 120.570 0.158 0.000 3.023 243 I HA 0.477 4.647 4.170 -0.000 0.000 0.312 243 I C -1.404 174.898 176.117 0.309 0.000 1.056 243 I CA -0.648 60.799 61.300 0.246 0.000 1.033 243 I CB 2.512 40.611 38.000 0.164 0.000 1.233 243 I HN 0.213 nan 8.210 nan 0.000 0.462 244 F N 1.876 121.923 119.950 0.162 0.000 2.480 244 F HA 0.629 5.156 4.527 -0.000 0.000 0.329 244 F C 0.741 176.700 175.800 0.265 0.000 1.091 244 F CA -0.447 57.688 58.000 0.224 0.000 0.972 244 F CB 1.886 41.058 39.000 0.286 0.000 1.150 244 F HN 0.374 nan 8.300 nan 0.000 0.467 245 G N -0.176 108.755 108.800 0.218 0.000 2.511 245 G HA2 0.439 4.399 3.960 -0.000 0.000 0.316 245 G HA3 0.439 4.399 3.960 -0.000 0.000 0.316 245 G C -0.062 175.000 174.900 0.269 0.000 1.210 245 G CA -0.608 44.594 45.100 0.170 0.000 0.969 245 G HN 0.610 nan 8.290 nan 0.000 0.492 246 T N -0.980 113.637 114.554 0.104 0.000 3.330 246 T HA 0.244 4.593 4.350 -0.000 0.000 0.249 246 T C 0.380 175.187 174.700 0.178 0.000 0.980 246 T CA -0.489 61.640 62.100 0.048 0.000 0.920 246 T CB -0.971 67.824 68.868 -0.122 0.000 1.065 246 T HN 0.727 nan 8.240 nan 0.000 0.588 255 P HA 0.314 nan 4.420 nan 0.000 0.266 255 P C -0.385 176.676 177.300 -0.398 0.000 1.195 255 P CA 0.066 62.541 63.100 -1.040 0.000 0.768 255 P CB 1.935 32.995 31.700 -1.068 0.000 0.838 256 V N 2.612 122.378 119.914 -0.247 0.000 2.686 256 V HA 0.242 4.362 4.120 -0.000 0.000 0.306 256 V C -0.692 175.377 176.094 -0.041 0.000 1.065 256 V CA -0.921 61.319 62.300 -0.100 0.000 0.894 256 V CB 1.670 33.464 31.823 -0.050 0.000 1.004 256 V HN 0.498 nan 8.190 nan 0.000 0.424 257 D N 4.270 124.651 120.400 -0.032 0.000 2.520 257 D HA -0.030 4.610 4.640 -0.000 0.000 0.243 257 D C 0.888 177.179 176.300 -0.014 0.000 1.160 257 D CA 0.390 54.380 54.000 -0.017 0.000 0.877 257 D CB 1.190 41.980 40.800 -0.016 0.000 1.150 257 D HN 0.529 nan 8.370 nan 0.000 0.494 258 L N 4.984 126.202 121.223 -0.008 0.000 2.083 258 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 258 L C 2.177 179.012 176.870 -0.058 0.000 1.083 258 L CA 1.541 56.370 54.840 -0.018 0.000 0.752 258 L CB -0.392 41.660 42.059 -0.012 0.000 0.899 258 L HN 0.445 nan 8.230 nan 0.000 0.433 259 K N 0.590 120.957 120.400 -0.055 0.000 2.015 259 K HA -0.254 4.066 4.320 -0.000 0.000 0.216 259 K C 2.023 178.568 176.600 -0.091 0.000 1.052 259 K CA 2.279 58.525 56.287 -0.068 0.000 0.937 259 K CB -0.337 32.139 32.500 -0.040 0.000 0.719 259 K HN 0.559 nan 8.250 nan 0.000 0.446 260 K N 0.103 120.457 120.400 -0.076 0.000 2.152 260 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 260 K C 2.335 178.730 176.600 -0.340 0.000 1.048 260 K CA 1.406 57.631 56.287 -0.104 0.000 0.933 260 K CB -0.412 32.078 32.500 -0.017 0.000 0.721 260 K HN 0.129 nan 8.250 nan 0.000 0.447 261 I N 2.706 123.123 120.570 -0.255 0.000 2.060 261 I HA -0.277 3.893 4.170 -0.000 0.000 0.233 261 I C 2.685 178.664 176.117 -0.230 0.000 1.054 261 I CA 2.063 63.200 61.300 -0.273 0.000 1.318 261 I CB -1.090 36.898 38.000 -0.020 0.000 1.054 261 I HN 0.352 nan 8.210 nan 0.000 0.395 262 T N -1.550 112.953 114.554 -0.085 0.000 2.869 262 T HA -0.216 4.134 4.350 -0.000 0.000 0.270 262 T C 1.459 176.193 174.700 0.056 0.000 1.082 262 T CA 1.849 63.911 62.100 -0.063 0.000 1.123 262 T CB -1.066 67.510 68.868 -0.485 0.000 0.856 262 T HN 0.388 nan 8.240 nan 0.000 0.499 263 N N 0.174 118.799 118.700 -0.124 0.000 2.149 263 N HA -0.065 4.675 4.740 -0.000 0.000 0.188 263 N C 1.346 176.900 175.510 0.073 0.000 1.019 263 N CA 1.242 54.272 53.050 -0.033 0.000 0.857 263 N CB -0.247 38.236 38.487 -0.007 0.000 0.997 263 N HN 0.313 nan 8.380 nan 0.000 0.426 264 F N 0.521 120.357 119.950 -0.190 0.000 2.161 264 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 264 F C 1.405 176.919 175.800 -0.478 0.000 1.089 264 F CA 0.714 58.453 58.000 -0.436 0.000 1.282 264 F CB -1.318 37.238 39.000 -0.741 0.000 1.010 264 F HN 0.027 nan 8.300 nan 0.000 0.485 265 F N -0.036 120.002 119.950 0.147 0.000 2.769 265 F HA 0.146 4.673 4.527 -0.000 0.000 0.304 265 F C 1.256 177.073 175.800 0.028 0.000 1.158 265 F CA -0.384 57.637 58.000 0.035 0.000 1.398 265 F CB -0.980 38.036 39.000 0.026 0.000 1.094 265 F HN -0.241 nan 8.300 nan 0.000 0.553 266 R N 0.641 121.221 120.500 0.134 0.000 2.543 266 R HA 0.155 4.495 4.340 -0.000 0.000 0.277 266 R C 1.778 178.118 176.300 0.067 0.000 1.074 266 R CA 0.414 56.567 56.100 0.088 0.000 1.076 266 R CB 0.660 30.995 30.300 0.058 0.000 0.993 266 R HN 0.399 nan 8.270 nan 0.000 0.459 267 G N 2.648 111.484 108.800 0.061 0.000 2.656 267 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.223 267 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.223 267 G C 0.740 175.662 174.900 0.038 0.000 1.130 267 G CA 1.498 46.629 45.100 0.051 0.000 0.758 267 G HN 0.877 nan 8.290 nan 0.000 0.608 268 D N -1.465 118.954 120.400 0.030 0.000 2.342 268 D HA 0.127 4.767 4.640 -0.000 0.000 0.221 268 D C 1.883 178.190 176.300 0.011 0.000 1.101 268 D CA -0.171 53.841 54.000 0.020 0.000 0.837 268 D CB 0.178 40.989 40.800 0.017 0.000 0.938 268 D HN 0.271 nan 8.370 nan 0.000 0.508 269 R N -0.520 119.987 120.500 0.012 0.000 2.320 269 R HA 0.139 4.479 4.340 -0.000 0.000 0.193 269 R C -0.012 176.274 176.300 -0.023 0.000 0.885 269 R CA 0.112 56.208 56.100 -0.008 0.000 1.085 269 R CB 0.446 30.752 30.300 0.009 0.000 1.253 269 R HN 0.142 nan 8.270 nan 0.000 0.636 270 C N 2.378 121.676 119.300 -0.004 0.000 2.248 270 C HA 0.422 4.882 4.460 -0.000 0.000 0.320 270 C C 1.235 176.245 174.990 0.033 0.000 1.065 270 C CA -0.627 58.393 59.018 0.003 0.000 1.558 270 C CB -0.626 27.111 27.740 -0.004 0.000 1.787 270 C HN 0.370 nan 8.230 nan 0.000 0.426 271 R N 1.553 122.071 120.500 0.030 0.000 2.189 271 R HA -0.054 4.286 4.340 -0.000 0.000 0.218 271 R C 2.362 178.690 176.300 0.047 0.000 1.074 271 R CA 1.534 57.654 56.100 0.034 0.000 0.991 271 R CB 0.100 30.414 30.300 0.022 0.000 0.883 271 R HN 0.823 nan 8.270 nan 0.000 0.457 272 S N 0.091 115.831 115.700 0.067 0.000 2.436 272 S HA 0.009 4.479 4.470 -0.000 0.000 0.228 272 S C 1.804 176.440 174.600 0.061 0.000 1.014 272 S CA 0.506 58.751 58.200 0.075 0.000 0.950 272 S CB -0.055 63.203 63.200 0.096 0.000 0.784 272 S HN 0.216 nan 8.310 nan 0.000 0.504 273 L N 1.497 122.748 121.223 0.047 0.000 2.492 273 L HA 0.123 4.463 4.340 -0.000 0.000 0.223 273 L C 0.525 177.398 176.870 0.005 0.000 1.132 273 L CA 0.179 55.007 54.840 -0.020 0.000 0.850 273 L CB -0.567 41.437 42.059 -0.092 0.000 0.966 273 L HN 0.224 nan 8.230 nan 0.000 0.454 274 T N 0.297 114.871 114.554 0.033 0.000 2.849 274 T HA 0.163 4.513 4.350 -0.000 0.000 0.289 274 T C 1.153 175.887 174.700 0.057 0.000 1.010 274 T CA 1.155 63.284 62.100 0.048 0.000 1.161 274 T CB 0.545 69.442 68.868 0.049 0.000 0.989 274 T HN 0.630 nan 8.240 nan 0.000 0.523 275 G N 3.415 112.262 108.800 0.078 0.000 2.253 275 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.251 275 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.251 275 G C 0.131 175.110 174.900 0.132 0.000 0.998 275 G CA 0.123 45.296 45.100 0.120 0.000 0.621 275 G HN 0.661 nan 8.290 nan 0.000 0.524 276 K N 1.820 122.231 120.400 0.020 0.000 2.098 276 K HA 0.511 4.831 4.320 -0.000 0.000 0.258 276 K C -2.433 174.075 176.600 -0.153 0.000 0.973 276 K CA -1.773 54.444 56.287 -0.115 0.000 0.898 276 K CB 1.780 34.186 32.500 -0.157 0.000 1.057 276 K HN 0.064 nan 8.250 nan 0.000 0.447 277 P HA 0.104 nan 4.420 nan 0.000 0.276 277 P C -1.316 175.944 177.300 -0.067 0.000 1.264 277 P CA -0.387 62.541 63.100 -0.287 0.000 0.769 277 P CB 0.598 31.942 31.700 -0.593 0.000 0.840 278 K N 4.041 124.483 120.400 0.070 0.000 2.231 278 K HA 0.294 4.614 4.320 -0.000 0.000 0.275 278 K C 0.050 176.782 176.600 0.219 0.000 1.105 278 K CA -0.041 56.386 56.287 0.233 0.000 0.931 278 K CB -0.036 32.696 32.500 0.387 0.000 1.296 278 K HN 0.426 nan 8.250 nan 0.000 0.446 279 L N 3.823 125.041 121.223 -0.009 0.000 2.302 279 L HA 0.391 4.731 4.340 -0.000 0.000 0.285 279 L C -0.585 176.159 176.870 -0.211 0.000 1.090 279 L CA -0.578 54.218 54.840 -0.073 0.000 0.866 279 L CB -0.389 41.568 42.059 -0.169 0.000 1.244 279 L HN 0.295 nan 8.230 nan 0.000 0.435 280 F N 3.654 123.492 119.950 -0.187 0.000 2.411 280 F HA 0.448 4.975 4.527 -0.000 0.000 0.355 280 F C 0.477 176.191 175.800 -0.144 0.000 1.117 280 F CA -0.451 57.430 58.000 -0.198 0.000 1.139 280 F CB 1.070 39.986 39.000 -0.139 0.000 1.120 280 F HN 0.287 nan 8.300 nan 0.000 0.493 281 I N 5.716 126.243 120.570 -0.072 0.000 2.328 281 I HA 0.314 4.484 4.170 -0.000 0.000 0.287 281 I C -0.765 175.349 176.117 -0.005 0.000 1.012 281 I CA -0.544 60.737 61.300 -0.031 0.000 1.195 281 I CB 0.965 38.930 38.000 -0.058 0.000 1.350 281 I HN 0.305 nan 8.210 nan 0.000 0.464 282 I N 6.034 126.621 120.570 0.029 0.000 2.354 282 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 282 I C 0.005 176.134 176.117 0.020 0.000 0.989 282 I CA -0.402 60.919 61.300 0.035 0.000 1.188 282 I CB 1.507 39.539 38.000 0.053 0.000 1.342 282 I HN 0.433 nan 8.210 nan 0.000 0.457 283 Q N 5.958 125.768 119.800 0.017 0.000 2.508 283 Q HA 0.846 5.186 4.340 -0.000 0.000 0.247 283 Q C -1.284 174.718 176.000 0.003 0.000 1.047 283 Q CA -0.344 55.462 55.803 0.004 0.000 0.783 283 Q CB 1.071 29.807 28.738 -0.004 0.000 1.172 283 Q HN 0.800 nan 8.270 nan 0.000 0.515 284 A N 1.277 124.097 122.820 -0.000 0.000 2.515 284 A HA 0.440 4.760 4.320 -0.000 0.000 0.292 284 A C -1.119 176.460 177.584 -0.008 0.000 1.065 284 A CA -0.735 51.297 52.037 -0.008 0.000 0.641 284 A CB 0.494 19.513 19.000 0.032 0.000 1.306 284 A HN 0.518 nan 8.150 nan 0.000 0.441 285 C N 1.658 120.947 119.300 -0.017 0.000 2.595 285 C HA 0.262 4.722 4.460 -0.000 0.000 0.374 285 C C 1.579 176.572 174.990 0.006 0.000 1.250 285 C CA -0.045 58.963 59.018 -0.016 0.000 1.595 285 C CB -1.793 25.926 27.740 -0.034 0.000 2.257 285 C HN 0.665 nan 8.230 nan 0.000 0.568 286 R N 2.104 122.608 120.500 0.007 0.000 2.363 286 R HA 0.354 4.694 4.340 -0.000 0.000 0.236 286 R C 1.125 177.431 176.300 0.010 0.000 0.966 286 R CA 0.389 56.498 56.100 0.015 0.000 1.100 286 R CB 0.011 30.317 30.300 0.011 0.000 1.125 286 R HN 0.980 nan 8.270 nan 0.000 0.514 287 G N -0.092 108.710 108.800 0.003 0.000 2.334 287 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.249 287 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.249 287 G C -0.499 174.394 174.900 -0.012 0.000 1.327 287 G CA -0.273 44.826 45.100 -0.001 0.000 0.979 287 G HN 0.048 nan 8.290 nan 0.000 0.471 288 T N -1.519 113.028 114.554 -0.012 0.000 3.584 288 T HA 0.593 4.943 4.350 -0.000 0.000 0.259 288 T C -0.596 174.097 174.700 -0.012 0.000 1.009 288 T CA -0.287 61.803 62.100 -0.016 0.000 1.103 288 T CB 1.075 69.931 68.868 -0.020 0.000 1.099 288 T HN 0.397 nan 8.240 nan 0.000 0.539 289 E N 1.415 121.609 120.200 -0.010 0.000 2.191 289 E HA 0.665 5.015 4.350 -0.000 0.000 0.274 289 E C -0.752 175.842 176.600 -0.009 0.000 0.948 289 E CA -0.798 55.597 56.400 -0.008 0.000 0.802 289 E CB 2.116 31.812 29.700 -0.006 0.000 1.137 289 E HN 0.365 nan 8.360 nan 0.000 0.397 290 L N 1.454 122.672 121.223 -0.009 0.000 2.334 290 L HA 0.357 4.697 4.340 -0.000 0.000 0.273 290 L C 0.267 177.132 176.870 -0.007 0.000 1.013 290 L CA -0.549 54.285 54.840 -0.009 0.000 0.816 290 L CB 1.120 43.173 42.059 -0.009 0.000 1.278 290 L HN 0.239 nan 8.230 nan 0.000 0.431 291 D N 0.488 120.884 120.400 -0.008 0.000 2.443 291 D HA 0.180 4.820 4.640 -0.000 0.000 0.221 291 D C 0.286 176.582 176.300 -0.006 0.000 1.097 291 D CA -0.207 53.789 54.000 -0.006 0.000 0.865 291 D CB 1.442 42.238 40.800 -0.006 0.000 1.034 291 D HN 0.625 nan 8.370 nan 0.000 0.511 292 C N 2.620 121.917 119.300 -0.006 0.000 2.456 292 C HA 0.215 4.675 4.460 -0.000 0.000 0.279 292 C C 1.329 176.316 174.990 -0.005 0.000 1.427 292 C CA 0.504 59.519 59.018 -0.005 0.000 1.778 292 C CB -1.308 26.429 27.740 -0.005 0.000 1.842 292 C HN 0.864 nan 8.230 nan 0.000 0.531 293 G N 0.949 109.746 108.800 -0.005 0.000 3.138 293 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.685 293 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.685 293 G C -0.864 174.033 174.900 -0.004 0.000 0.995 293 G CA -0.301 44.797 45.100 -0.004 0.000 0.849 293 G HN 0.328 nan 8.290 nan 0.000 0.537 294 I N 1.363 121.931 120.570 -0.003 0.000 2.947 294 I HA 0.891 5.061 4.170 -0.000 0.000 0.314 294 I C 0.403 176.518 176.117 -0.003 0.000 1.028 294 I CA 0.274 61.572 61.300 -0.003 0.000 1.077 294 I CB 1.725 39.723 38.000 -0.003 0.000 1.274 294 I HN 1.343 nan 8.210 nan 0.000 0.485 295 E N 0.000 120.198 120.200 -0.003 0.000 2.725 295 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 295 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 295 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440