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 1rhj_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 0.000 176.272 176.300 -0.047 0.000 2.045 150 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 150 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 151 N N 0.893 119.561 118.700 -0.054 0.000 2.376 151 N HA 0.202 4.942 4.740 0.000 0.000 0.249 151 N C -0.687 174.753 175.510 -0.116 0.000 1.140 151 N CA -0.439 52.559 53.050 -0.088 0.000 0.870 151 N CB 0.946 39.396 38.487 -0.061 0.000 1.124 151 N HN 0.053 nan 8.380 nan 0.000 0.505 152 S N -0.054 115.584 115.700 -0.104 0.000 2.619 152 S HA 0.327 4.797 4.470 0.000 0.000 0.280 152 S C -1.207 173.375 174.600 -0.031 0.000 1.150 152 S CA -0.701 57.455 58.200 -0.073 0.000 0.978 152 S CB 0.274 63.474 63.200 -0.000 0.000 1.041 152 S HN 0.208 nan 8.310 nan 0.000 0.485 153 Y N 3.035 123.372 120.300 0.062 0.000 2.702 153 Y HA 0.079 4.629 4.550 0.000 0.000 0.336 153 Y C 1.111 177.067 175.900 0.094 0.000 1.235 153 Y CA 0.527 58.678 58.100 0.084 0.000 1.492 153 Y CB 0.425 38.941 38.460 0.093 0.000 1.308 153 Y HN 0.521 nan 8.280 nan 0.000 0.589 154 K N 4.601 125.189 120.400 0.313 0.000 2.336 154 K HA 0.122 4.442 4.320 0.000 0.000 0.290 154 K C -0.948 175.819 176.600 0.278 0.000 1.067 154 K CA -0.219 56.196 56.287 0.212 0.000 0.962 154 K CB 0.023 32.620 32.500 0.161 0.000 1.008 154 K HN 0.538 nan 8.250 nan 0.000 0.467 155 M N 5.894 125.606 119.600 0.187 0.000 2.480 155 M HA 0.210 4.690 4.480 0.000 0.000 0.320 155 M C -1.292 175.079 176.300 0.119 0.000 1.141 155 M CA -0.391 55.016 55.300 0.178 0.000 1.102 155 M CB -0.817 31.861 32.600 0.130 0.000 1.249 155 M HN 0.651 nan 8.290 nan 0.000 0.446 162 M N -0.776 118.716 119.600 -0.181 0.000 2.552 162 M HA 0.443 4.923 4.480 0.000 0.000 0.264 162 M C 1.033 177.120 176.300 -0.355 0.000 1.159 162 M CA 1.855 56.918 55.300 -0.395 0.000 1.176 162 M CB -0.338 31.735 32.600 -0.877 0.000 1.327 162 M HN 0.124 nan 8.290 nan 0.000 0.481 163 G N 0.547 109.222 108.800 -0.210 0.000 2.343 163 G HA2 0.103 4.063 3.960 0.000 0.000 0.465 163 G HA3 0.103 4.063 3.960 0.000 0.000 0.465 163 G C -1.631 173.387 174.900 0.197 0.000 1.282 163 G CA -1.097 44.031 45.100 0.047 0.000 0.996 163 G HN 0.090 nan 8.290 nan 0.000 0.521 164 L N -0.378 121.022 121.223 0.294 0.000 2.418 164 L HA 0.686 5.026 4.340 0.000 0.000 0.265 164 L C 0.810 177.719 176.870 0.066 0.000 1.143 164 L CA -0.550 54.436 54.840 0.243 0.000 0.809 164 L CB 1.425 43.692 42.059 0.346 0.000 1.124 164 L HN 1.057 nan 8.230 nan 0.000 0.456 165 C N 4.872 124.123 119.300 -0.082 0.000 2.654 165 C HA 0.517 4.977 4.460 0.000 0.000 0.315 165 C C -0.587 174.206 174.990 -0.328 0.000 1.054 165 C CA -0.812 57.953 59.018 -0.422 0.000 1.419 165 C CB -0.865 26.575 27.740 -0.501 0.000 1.889 165 C HN 0.479 nan 8.230 nan 0.000 0.447 166 I N 6.614 126.958 120.570 -0.376 0.000 2.352 166 I HA 0.367 4.537 4.170 0.000 0.000 0.290 166 I C 0.270 176.240 176.117 -0.246 0.000 1.036 166 I CA -0.348 60.832 61.300 -0.200 0.000 1.336 166 I CB 0.915 38.879 38.000 -0.060 0.000 1.407 166 I HN 0.546 nan 8.210 nan 0.000 0.497 167 I N 7.480 127.953 120.570 -0.162 0.000 2.355 167 I HA 0.381 4.551 4.170 0.000 0.000 0.288 167 I C -0.056 176.018 176.117 -0.072 0.000 0.999 167 I CA -0.380 60.835 61.300 -0.141 0.000 1.163 167 I CB 1.402 39.328 38.000 -0.123 0.000 1.316 167 I HN 0.318 nan 8.210 nan 0.000 0.454 168 I N 6.299 126.836 120.570 -0.054 0.000 2.330 168 I HA 0.236 4.406 4.170 0.000 0.000 0.286 168 I C -0.055 176.054 176.117 -0.014 0.000 1.025 168 I CA -0.296 60.993 61.300 -0.018 0.000 1.197 168 I CB 0.827 38.834 38.000 0.012 0.000 1.358 168 I HN 0.549 nan 8.210 nan 0.000 0.467 169 N N 7.190 125.878 118.700 -0.021 0.000 2.511 169 N HA 0.262 5.002 4.740 0.000 0.000 0.249 169 N C -1.104 174.380 175.510 -0.043 0.000 0.971 169 N CA -0.302 52.735 53.050 -0.021 0.000 0.938 169 N CB 0.929 39.402 38.487 -0.023 0.000 1.131 169 N HN 0.600 nan 8.380 nan 0.000 0.505 170 N N 3.146 121.821 118.700 -0.041 0.000 2.457 170 N HA 0.097 4.837 4.740 0.000 0.000 0.250 170 N C 0.693 176.104 175.510 -0.166 0.000 0.982 170 N CA -0.286 52.666 53.050 -0.162 0.000 0.941 170 N CB 2.037 40.425 38.487 -0.164 0.000 1.120 170 N HN 0.519 nan 8.380 nan 0.000 0.505 171 K N 1.921 122.196 120.400 -0.209 0.000 2.306 171 K HA 0.155 4.475 4.320 0.000 0.000 0.200 171 K C -0.197 176.375 176.600 -0.047 0.000 1.083 171 K CA 0.377 56.631 56.287 -0.055 0.000 0.959 171 K CB 0.474 32.959 32.500 -0.024 0.000 0.994 171 K HN 0.433 nan 8.250 nan 0.000 0.492 172 N N 0.745 119.306 118.700 -0.231 0.000 2.400 172 N HA 0.228 4.968 4.740 0.000 0.000 0.288 172 N C -1.314 174.021 175.510 -0.291 0.000 1.024 172 N CA -0.195 52.801 53.050 -0.091 0.000 0.894 172 N CB 1.216 39.686 38.487 -0.028 0.000 1.173 172 N HN -0.065 nan 8.380 nan 0.000 0.487 173 F N 0.342 120.375 119.950 0.138 0.000 2.532 173 F HA 0.313 4.840 4.527 0.000 0.000 0.321 173 F C 1.639 177.579 175.800 0.233 0.000 1.089 173 F CA -0.830 57.284 58.000 0.189 0.000 0.926 173 F CB 1.033 40.113 39.000 0.132 0.000 1.168 173 F HN 0.394 nan 8.300 nan 0.000 0.459 174 H N 1.776 120.963 119.070 0.194 0.000 2.357 174 H HA -0.116 4.440 4.556 -0.000 0.000 0.296 174 H C 2.140 177.534 175.328 0.111 0.000 1.108 174 H CA 1.600 57.720 56.048 0.120 0.000 1.273 174 H CB -0.613 29.212 29.762 0.104 0.000 1.367 174 H HN 0.804 nan 8.280 nan 0.000 0.498 175 G N -0.119 108.656 108.800 -0.041 0.000 2.956 175 G HA2 -0.005 3.955 3.960 0.000 0.000 0.207 175 G HA3 -0.005 3.955 3.960 0.000 0.000 0.207 175 G C 0.332 175.113 174.900 -0.200 0.000 1.162 175 G CA -0.169 44.875 45.100 -0.094 0.000 0.796 175 G HN 0.086 nan 8.290 nan 0.000 0.527 176 M N 2.131 121.577 119.600 -0.258 0.000 2.180 176 M HA 0.223 4.703 4.480 0.000 0.000 0.358 176 M C 0.823 176.988 176.300 -0.226 0.000 1.233 176 M CA -0.357 54.633 55.300 -0.517 0.000 1.114 176 M CB 0.874 32.943 32.600 -0.885 0.000 1.594 176 M HN 0.154 nan 8.290 nan 0.000 0.467 177 T N -0.080 114.349 114.554 -0.208 0.000 2.868 177 T HA 0.242 4.592 4.350 0.000 0.000 0.292 177 T C 0.498 175.348 174.700 0.250 0.000 1.028 177 T CA -0.744 61.377 62.100 0.036 0.000 1.059 177 T CB 0.866 69.742 68.868 0.014 0.000 0.991 177 T HN 0.598 nan 8.240 nan 0.000 0.531 178 S N 0.404 116.236 115.700 0.220 0.000 2.531 178 S HA 0.178 4.648 4.470 0.000 0.000 0.279 178 S C 0.506 175.222 174.600 0.194 0.000 1.305 178 S CA -0.765 57.587 58.200 0.253 0.000 1.058 178 S CB -0.216 63.073 63.200 0.148 0.000 0.899 178 S HN 0.614 nan 8.310 nan 0.000 0.493 179 R N 3.777 124.396 120.500 0.198 0.000 3.701 179 R HA 0.155 4.495 4.340 0.000 0.000 0.210 179 R C 0.028 176.359 176.300 0.051 0.000 1.598 179 R CA -0.173 55.972 56.100 0.075 0.000 1.427 179 R CB -0.065 30.238 30.300 0.004 0.000 1.339 179 R HN 0.443 nan 8.270 nan 0.000 0.720 180 S N 0.674 116.403 115.700 0.050 0.000 2.546 180 S HA 0.172 4.642 4.470 0.000 0.000 0.290 180 S C 1.460 176.072 174.600 0.021 0.000 1.290 180 S CA 0.893 59.113 58.200 0.033 0.000 1.069 180 S CB 1.066 64.285 63.200 0.031 0.000 0.846 180 S HN 0.903 nan 8.310 nan 0.000 0.495 181 G N 2.427 111.237 108.800 0.016 0.000 2.232 181 G HA2 -0.303 3.657 3.960 0.000 0.000 0.226 181 G HA3 -0.303 3.657 3.960 0.000 0.000 0.226 181 G C 1.013 175.917 174.900 0.007 0.000 0.996 181 G CA 0.550 45.656 45.100 0.010 0.000 0.626 181 G HN 0.718 nan 8.290 nan 0.000 0.509 182 T N 0.396 114.955 114.554 0.008 0.000 2.833 182 T HA -0.048 4.302 4.350 0.000 0.000 0.269 182 T C 1.965 176.666 174.700 0.002 0.000 1.054 182 T CA 2.207 64.309 62.100 0.003 0.000 1.135 182 T CB -0.378 68.493 68.868 0.003 0.000 0.869 182 T HN 0.348 nan 8.240 nan 0.000 0.466 183 D N 0.582 120.984 120.400 0.002 0.000 2.178 183 D HA -0.060 4.580 4.640 0.000 0.000 0.201 183 D C 2.193 178.495 176.300 0.003 0.000 0.980 183 D CA 0.782 54.782 54.000 0.000 0.000 0.842 183 D CB -0.382 40.418 40.800 0.000 0.000 0.948 183 D HN 0.335 nan 8.370 nan 0.000 0.472 184 V N 1.521 121.437 119.914 0.004 0.000 2.343 184 V HA -0.214 3.906 4.120 0.000 0.000 0.247 184 V C 1.924 178.022 176.094 0.007 0.000 1.051 184 V CA 1.671 63.974 62.300 0.005 0.000 1.036 184 V CB -0.363 31.463 31.823 0.005 0.000 0.654 184 V HN 0.064 nan 8.190 nan 0.000 0.451 185 D N 0.487 120.891 120.400 0.006 0.000 2.097 185 D HA -0.117 4.523 4.640 0.000 0.000 0.195 185 D C 2.278 178.585 176.300 0.012 0.000 0.989 185 D CA 1.703 55.709 54.000 0.009 0.000 0.827 185 D CB -0.466 40.338 40.800 0.007 0.000 0.966 185 D HN 0.410 nan 8.370 nan 0.000 0.456 186 A N 1.270 124.092 122.820 0.005 0.000 1.873 186 A HA -0.164 4.156 4.320 0.000 0.000 0.218 186 A C 2.344 179.934 177.584 0.010 0.000 1.193 186 A CA 2.845 54.882 52.037 0.001 0.000 0.629 186 A CB -0.946 18.050 19.000 -0.006 0.000 0.826 186 A HN 0.259 nan 8.150 nan 0.000 0.447 187 A N -0.455 122.371 122.820 0.010 0.000 1.933 187 A HA -0.196 4.124 4.320 0.000 0.000 0.218 187 A C 2.076 179.672 177.584 0.021 0.000 1.175 187 A CA 1.794 53.839 52.037 0.014 0.000 0.628 187 A CB -0.651 18.355 19.000 0.009 0.000 0.814 187 A HN 0.581 nan 8.150 nan 0.000 0.444 188 N N 0.244 118.956 118.700 0.020 0.000 2.084 188 N HA -0.094 4.646 4.740 0.000 0.000 0.190 188 N C 1.696 177.231 175.510 0.041 0.000 1.030 188 N CA 1.544 54.606 53.050 0.020 0.000 0.849 188 N CB -0.329 38.166 38.487 0.013 0.000 1.012 188 N HN 0.493 nan 8.380 nan 0.000 0.423 189 L N 0.772 122.037 121.223 0.070 0.000 2.083 189 L HA -0.079 4.261 4.340 0.000 0.000 0.209 189 L C 2.735 179.729 176.870 0.207 0.000 1.083 189 L CA 0.857 55.797 54.840 0.167 0.000 0.752 189 L CB -0.355 41.781 42.059 0.128 0.000 0.899 189 L HN 0.173 nan 8.230 nan 0.000 0.433 190 R N -0.060 120.501 120.500 0.102 0.000 2.073 190 R HA -0.191 4.149 4.340 0.000 0.000 0.234 190 R C 2.281 178.638 176.300 0.095 0.000 1.134 190 R CA 1.427 57.580 56.100 0.089 0.000 0.952 190 R CB -0.039 30.287 30.300 0.043 0.000 0.850 190 R HN 0.230 nan 8.270 nan 0.000 0.433 191 E N -0.194 120.042 120.200 0.059 0.000 2.072 191 E HA -0.099 4.251 4.350 0.000 0.000 0.191 191 E C 1.887 178.496 176.600 0.015 0.000 0.985 191 E CA 1.621 58.041 56.400 0.034 0.000 0.801 191 E CB -0.245 29.463 29.700 0.014 0.000 0.750 191 E HN 0.335 nan 8.360 nan 0.000 0.452 192 T N 0.548 115.094 114.554 -0.012 0.000 2.652 192 T HA -0.142 4.208 4.350 0.000 0.000 0.267 192 T C 1.642 176.217 174.700 -0.209 0.000 1.039 192 T CA 1.313 63.328 62.100 -0.141 0.000 1.153 192 T CB -0.432 68.296 68.868 -0.233 0.000 0.863 192 T HN 0.109 nan 8.240 nan 0.000 0.428 193 F N 0.945 120.882 119.950 -0.021 0.000 2.502 193 F HA 0.174 4.702 4.527 0.000 0.000 0.298 193 F C 2.449 178.310 175.800 0.101 0.000 1.111 193 F CA 0.323 58.328 58.000 0.009 0.000 1.445 193 F CB -0.223 38.711 39.000 -0.109 0.000 1.081 193 F HN -0.018 nan 8.300 nan 0.000 0.558 194 R N 0.509 121.115 120.500 0.176 0.000 2.075 194 R HA -0.096 4.244 4.340 0.000 0.000 0.226 194 R C 1.874 178.226 176.300 0.086 0.000 1.114 194 R CA 1.254 57.431 56.100 0.129 0.000 0.972 194 R CB -0.165 30.183 30.300 0.080 0.000 0.869 194 R HN 0.156 nan 8.270 nan 0.000 0.437 195 N N 0.865 119.591 118.700 0.044 0.000 2.289 195 N HA -0.134 4.606 4.740 0.000 0.000 0.184 195 N C 1.510 177.034 175.510 0.024 0.000 1.016 195 N CA 0.946 54.005 53.050 0.014 0.000 0.872 195 N CB -0.009 38.464 38.487 -0.023 0.000 0.973 195 N HN 0.315 nan 8.380 nan 0.000 0.433 196 L N 0.173 121.433 121.223 0.061 0.000 2.591 196 L HA 0.090 4.430 4.340 0.000 0.000 0.228 196 L C 0.077 177.023 176.870 0.127 0.000 1.133 196 L CA 0.093 55.004 54.840 0.118 0.000 0.880 196 L CB 0.017 42.190 42.059 0.189 0.000 1.033 196 L HN -0.062 nan 8.230 nan 0.000 0.450 197 K N -1.295 119.164 120.400 0.099 0.000 3.299 197 K HA -0.182 4.138 4.320 0.000 0.000 0.284 197 K C -0.966 175.601 176.600 -0.054 0.000 1.235 197 K CA 0.632 56.925 56.287 0.009 0.000 0.833 197 K CB -2.404 30.062 32.500 -0.055 0.000 1.330 197 K HN 0.158 nan 8.250 nan 0.000 0.510 198 Y N 0.817 121.169 120.300 0.087 0.000 2.334 198 Y HA 0.273 4.823 4.550 0.000 0.000 0.328 198 Y C 0.972 176.904 175.900 0.054 0.000 1.130 198 Y CA -0.795 57.354 58.100 0.082 0.000 1.163 198 Y CB 1.254 39.792 38.460 0.130 0.000 1.207 198 Y HN 0.053 nan 8.280 nan 0.000 0.471 199 E N 3.131 123.430 120.200 0.165 0.000 1.944 199 E HA 0.240 4.590 4.350 0.000 0.000 0.272 199 E C -1.215 175.445 176.600 0.100 0.000 1.195 199 E CA -0.264 56.199 56.400 0.104 0.000 0.926 199 E CB 0.274 30.019 29.700 0.075 0.000 1.051 199 E HN 0.406 nan 8.360 nan 0.000 0.404 200 V N 5.443 125.407 119.914 0.083 0.000 2.583 200 V HA 0.286 4.406 4.120 0.000 0.000 0.287 200 V C 0.342 176.444 176.094 0.014 0.000 1.051 200 V CA -0.141 62.179 62.300 0.033 0.000 1.010 200 V CB 1.180 33.031 31.823 0.046 0.000 0.988 200 V HN 0.626 nan 8.190 nan 0.000 0.478 201 R N 3.400 123.892 120.500 -0.014 0.000 2.473 201 R HA 0.416 4.756 4.340 0.000 0.000 0.303 201 R C -1.087 175.199 176.300 -0.023 0.000 1.002 201 R CA -0.643 55.453 56.100 -0.006 0.000 0.884 201 R CB 1.359 31.666 30.300 0.010 0.000 1.173 201 R HN 0.674 nan 8.270 nan 0.000 0.464 202 N N 1.884 120.575 118.700 -0.016 0.000 2.479 202 N HA 0.272 5.012 4.740 0.000 0.000 0.285 202 N C -0.936 174.565 175.510 -0.014 0.000 1.075 202 N CA -0.301 52.736 53.050 -0.021 0.000 0.967 202 N CB 0.970 39.448 38.487 -0.015 0.000 1.137 202 N HN 0.110 nan 8.380 nan 0.000 0.472 203 K N 1.849 122.239 120.400 -0.017 0.000 2.578 203 K HA 0.378 4.698 4.320 0.000 0.000 0.250 203 K C -1.218 175.371 176.600 -0.018 0.000 0.955 203 K CA -0.657 55.623 56.287 -0.012 0.000 0.825 203 K CB 1.406 33.904 32.500 -0.003 0.000 1.151 203 K HN 0.620 nan 8.250 nan 0.000 0.432 204 N N 1.248 119.935 118.700 -0.022 0.000 2.430 204 N HA 0.228 4.968 4.740 0.000 0.000 0.298 204 N C -1.232 174.250 175.510 -0.046 0.000 1.130 204 N CA -0.672 52.357 53.050 -0.035 0.000 0.894 204 N CB 0.771 39.239 38.487 -0.033 0.000 1.209 204 N HN 0.349 nan 8.380 nan 0.000 0.503 205 D N 0.817 121.167 120.400 -0.083 0.000 2.980 205 D HA -0.185 4.455 4.640 0.000 0.000 0.218 205 D C -0.902 175.362 176.300 -0.061 0.000 1.225 205 D CA 0.919 54.850 54.000 -0.114 0.000 0.804 205 D CB -0.633 40.109 40.800 -0.097 0.000 0.906 205 D HN 0.364 nan 8.370 nan 0.000 0.396 206 L N 0.782 121.974 121.223 -0.052 0.000 2.317 206 L HA 0.353 4.693 4.340 0.000 0.000 0.281 206 L C 1.568 178.432 176.870 -0.011 0.000 1.024 206 L CA -0.845 53.987 54.840 -0.014 0.000 0.810 206 L CB 1.727 43.788 42.059 0.003 0.000 1.240 206 L HN 0.143 nan 8.230 nan 0.000 0.427 207 T N -1.217 113.336 114.554 -0.001 0.000 2.726 207 T HA 0.153 4.503 4.350 0.000 0.000 0.294 207 T C 1.259 175.965 174.700 0.011 0.000 1.013 207 T CA -0.479 61.611 62.100 -0.017 0.000 0.996 207 T CB 0.744 69.604 68.868 -0.013 0.000 1.016 207 T HN 0.758 nan 8.240 nan 0.000 0.529 208 R N 0.750 121.257 120.500 0.011 0.000 2.091 208 R HA -0.123 4.217 4.340 0.000 0.000 0.238 208 R C 1.914 178.233 176.300 0.031 0.000 1.136 208 R CA 1.637 57.751 56.100 0.024 0.000 0.959 208 R CB -0.765 29.538 30.300 0.005 0.000 0.856 208 R HN 0.657 nan 8.270 nan 0.000 0.437 209 E N 1.366 121.580 120.200 0.023 0.000 2.058 209 E HA -0.180 4.170 4.350 0.000 0.000 0.194 209 E C 1.930 178.547 176.600 0.027 0.000 0.997 209 E CA 1.866 58.282 56.400 0.027 0.000 0.801 209 E CB -0.151 29.562 29.700 0.022 0.000 0.746 209 E HN 0.547 nan 8.360 nan 0.000 0.450 210 E N 0.037 120.251 120.200 0.023 0.000 2.153 210 E HA -0.138 4.212 4.350 0.000 0.000 0.194 210 E C 2.074 178.691 176.600 0.028 0.000 0.988 210 E CA 0.696 57.107 56.400 0.020 0.000 0.811 210 E CB -0.116 29.594 29.700 0.017 0.000 0.746 210 E HN 0.304 nan 8.360 nan 0.000 0.466 211 I N 0.484 121.081 120.570 0.045 0.000 2.193 211 I HA -0.230 3.940 4.170 0.000 0.000 0.240 211 I C 2.344 178.515 176.117 0.091 0.000 1.084 211 I CA 0.759 62.102 61.300 0.071 0.000 1.365 211 I CB -0.208 37.843 38.000 0.085 0.000 1.064 211 I HN -0.023 nan 8.210 nan 0.000 0.410 212 V N 0.826 120.802 119.914 0.103 0.000 2.332 212 V HA -0.315 3.805 4.120 0.000 0.000 0.248 212 V C 2.473 178.565 176.094 -0.004 0.000 1.055 212 V CA 2.164 64.555 62.300 0.152 0.000 1.038 212 V CB -0.747 31.183 31.823 0.179 0.000 0.651 212 V HN 0.501 nan 8.190 nan 0.000 0.450 213 E N -0.092 120.098 120.200 -0.017 0.000 2.077 213 E HA -0.258 4.092 4.350 0.000 0.000 0.193 213 E C 2.192 178.724 176.600 -0.112 0.000 0.989 213 E CA 1.535 57.890 56.400 -0.076 0.000 0.800 213 E CB -0.108 29.572 29.700 -0.032 0.000 0.746 213 E HN 0.459 nan 8.360 nan 0.000 0.452 214 L N 0.633 121.827 121.223 -0.049 0.000 1.994 214 L HA -0.176 4.164 4.340 0.000 0.000 0.208 214 L C 2.255 179.105 176.870 -0.032 0.000 1.071 214 L CA 1.741 56.567 54.840 -0.023 0.000 0.745 214 L CB -0.465 41.610 42.059 0.026 0.000 0.892 214 L HN 0.198 nan 8.230 nan 0.000 0.431 215 M N -0.639 118.957 119.600 -0.007 0.000 2.159 215 M HA -0.182 4.298 4.480 0.000 0.000 0.263 215 M C 2.468 178.530 176.300 -0.396 0.000 1.063 215 M CA 1.517 56.860 55.300 0.070 0.000 1.110 215 M CB -1.294 31.497 32.600 0.317 0.000 1.374 215 M HN 0.361 nan 8.290 nan 0.000 0.411 216 R N 0.344 120.323 120.500 -0.868 0.000 2.092 216 R HA -0.144 4.196 4.340 0.000 0.000 0.231 216 R C 1.498 177.460 176.300 -0.563 0.000 1.119 216 R CA 1.494 56.836 56.100 -1.263 0.000 0.970 216 R CB 0.037 29.686 30.300 -1.086 0.000 0.864 216 R HN 0.283 nan 8.270 nan 0.000 0.440 217 D N -0.223 119.984 120.400 -0.323 0.000 2.149 217 D HA -0.099 4.541 4.640 0.000 0.000 0.201 217 D C 1.912 178.133 176.300 -0.132 0.000 0.972 217 D CA 0.922 54.811 54.000 -0.185 0.000 0.835 217 D CB 0.000 40.732 40.800 -0.113 0.000 0.966 217 D HN 0.091 nan 8.370 nan 0.000 0.476 218 V N 1.611 121.481 119.914 -0.073 0.000 2.407 218 V HA -0.220 3.900 4.120 0.000 0.000 0.248 218 V C 2.631 178.747 176.094 0.036 0.000 1.055 218 V CA 1.969 64.302 62.300 0.056 0.000 1.049 218 V CB -0.622 31.349 31.823 0.247 0.000 0.662 218 V HN 0.267 nan 8.190 nan 0.000 0.455 219 S N -0.123 115.418 115.700 -0.266 0.000 2.447 219 S HA -0.164 4.306 4.470 0.000 0.000 0.233 219 S C 1.776 176.249 174.600 -0.212 0.000 1.006 219 S CA 1.076 58.961 58.200 -0.525 0.000 0.957 219 S CB -0.386 62.146 63.200 -1.112 0.000 0.773 219 S HN 0.634 nan 8.310 nan 0.000 0.507 220 K N 1.049 121.341 120.400 -0.180 0.000 2.487 220 K HA 0.208 4.528 4.320 0.000 0.000 0.192 220 K C 0.521 177.061 176.600 -0.100 0.000 1.027 220 K CA 0.153 56.367 56.287 -0.122 0.000 1.054 220 K CB 0.148 32.573 32.500 -0.126 0.000 0.824 220 K HN 0.581 nan 8.250 nan 0.000 0.510 221 E N 1.138 121.263 120.200 -0.125 0.000 2.392 221 E HA -0.017 4.333 4.350 0.000 0.000 0.256 221 E C -0.464 175.978 176.600 -0.265 0.000 1.145 221 E CA -0.185 56.082 56.400 -0.223 0.000 0.929 221 E CB 0.684 30.178 29.700 -0.344 0.000 0.998 221 E HN 0.032 nan 8.360 nan 0.000 0.442 225 S N 1.065 116.784 115.700 0.031 0.000 2.392 225 S HA -0.161 4.309 4.470 0.000 0.000 0.232 225 S C 1.756 176.378 174.600 0.036 0.000 1.041 225 S CA 1.547 59.762 58.200 0.026 0.000 1.026 225 S CB 0.075 63.301 63.200 0.044 0.000 0.845 225 S HN 0.227 nan 8.310 nan 0.000 0.465 226 K N 0.614 121.039 120.400 0.042 0.000 2.410 226 K HA 0.255 4.575 4.320 0.000 0.000 0.200 226 K C 0.061 176.695 176.600 0.057 0.000 1.023 226 K CA 0.107 56.460 56.287 0.110 0.000 1.149 226 K CB 0.375 32.925 32.500 0.083 0.000 0.859 226 K HN 0.204 nan 8.250 nan 0.000 0.514 227 R N -0.438 120.011 120.500 -0.085 0.000 2.445 227 R HA 0.290 4.630 4.340 0.000 0.000 0.308 227 R C 0.507 176.592 176.300 -0.359 0.000 0.961 227 R CA -0.233 55.808 56.100 -0.098 0.000 0.862 227 R CB 1.604 31.933 30.300 0.048 0.000 1.144 227 R HN -0.058 nan 8.270 nan 0.000 0.447 228 S N 0.490 116.064 115.700 -0.210 0.000 2.402 228 S HA -0.087 4.383 4.470 0.000 0.000 0.229 228 S C 0.711 175.230 174.600 -0.134 0.000 1.021 228 S CA 1.206 59.304 58.200 -0.170 0.000 0.974 228 S CB 0.029 63.298 63.200 0.115 0.000 0.800 228 S HN 0.811 nan 8.310 nan 0.000 0.484 229 S N -0.692 114.975 115.700 -0.055 0.000 2.724 229 S HA 0.713 5.183 4.470 0.000 0.000 0.278 229 S C -1.664 173.012 174.600 0.127 0.000 1.190 229 S CA -0.942 57.260 58.200 0.004 0.000 0.860 229 S CB 1.260 64.488 63.200 0.047 0.000 1.206 229 S HN 0.134 nan 8.310 nan 0.000 0.507 230 F N 0.494 120.372 119.950 -0.120 0.000 2.581 230 F HA 0.774 5.301 4.527 -0.000 0.000 0.311 230 F C -1.831 173.754 175.800 -0.358 0.000 1.113 230 F CA -0.700 57.166 58.000 -0.224 0.000 0.935 230 F CB 1.937 40.699 39.000 -0.396 0.000 1.232 230 F HN 0.603 nan 8.300 nan 0.000 0.445 231 V N 4.933 124.050 119.914 -1.329 0.000 2.638 231 V HA 0.496 4.616 4.120 0.000 0.000 0.306 231 V C -1.106 174.014 176.094 -1.623 0.000 1.052 231 V CA -0.885 60.615 62.300 -1.334 0.000 0.885 231 V CB 1.613 32.751 31.823 -1.141 0.000 0.999 231 V HN 1.006 nan 8.190 nan 0.000 0.424 232 C N 5.876 124.334 119.300 -1.403 0.000 2.431 232 C HA 0.858 5.318 4.460 0.000 0.000 0.321 232 C C -0.633 174.011 174.990 -0.578 0.000 1.202 232 C CA -0.156 58.281 59.018 -0.968 0.000 1.398 232 C CB 0.769 27.953 27.740 -0.926 0.000 2.047 232 C HN 0.731 nan 8.230 nan 0.000 0.465 233 V N 7.220 126.894 119.914 -0.400 0.000 2.495 233 V HA 0.553 4.673 4.120 0.000 0.000 0.298 233 V C -0.391 175.634 176.094 -0.114 0.000 1.031 233 V CA -0.404 61.750 62.300 -0.243 0.000 0.871 233 V CB 1.587 33.252 31.823 -0.264 0.000 0.988 233 V HN 0.779 nan 8.190 nan 0.000 0.432 234 L N 5.917 127.117 121.223 -0.039 0.000 2.356 234 L HA 0.639 4.979 4.340 0.000 0.000 0.277 234 L C -0.914 175.970 176.870 0.023 0.000 0.996 234 L CA -0.413 54.436 54.840 0.015 0.000 0.822 234 L CB 1.760 43.858 42.059 0.065 0.000 1.256 234 L HN 0.430 nan 8.230 nan 0.000 0.413 235 L N 3.189 124.428 121.223 0.028 0.000 2.377 235 L HA 0.718 5.058 4.340 0.000 0.000 0.270 235 L C -0.178 176.730 176.870 0.064 0.000 0.991 235 L CA -0.015 54.843 54.840 0.029 0.000 0.851 235 L CB 1.635 43.698 42.059 0.007 0.000 1.218 235 L HN 0.726 nan 8.230 nan 0.000 0.420 236 S N 0.440 116.188 115.700 0.079 0.000 2.654 236 S HA 0.424 4.894 4.470 0.000 0.000 0.267 236 S C -1.323 173.304 174.600 0.045 0.000 1.151 236 S CA -0.707 57.585 58.200 0.154 0.000 0.873 236 S CB 1.075 64.457 63.200 0.303 0.000 1.181 236 S HN 0.593 nan 8.310 nan 0.000 0.489 237 H N -0.025 119.130 119.070 0.142 0.000 2.544 237 H HA 0.687 5.243 4.556 0.000 0.000 0.365 237 H C 0.627 176.084 175.328 0.215 0.000 1.268 237 H CA 0.667 56.699 56.048 -0.026 0.000 1.400 237 H CB 1.015 30.512 29.762 -0.443 0.000 1.538 237 H HN 0.963 nan 8.280 nan 0.000 0.597 238 G N -0.066 108.942 108.800 0.347 0.000 2.506 238 G HA2 0.401 4.361 3.960 0.000 0.000 0.292 238 G HA3 0.401 4.361 3.960 0.000 0.000 0.292 238 G C -1.354 173.710 174.900 0.274 0.000 1.425 238 G CA -0.679 44.656 45.100 0.391 0.000 0.788 238 G HN 0.509 nan 8.290 nan 0.000 0.490 239 E N -0.896 119.431 120.200 0.212 0.000 2.440 239 E HA 0.463 4.813 4.350 0.000 0.000 0.263 239 E C -1.067 175.574 176.600 0.069 0.000 0.938 239 E CA -0.990 55.488 56.400 0.130 0.000 0.831 239 E CB 1.911 31.691 29.700 0.133 0.000 1.456 239 E HN 0.434 nan 8.360 nan 0.000 0.427 240 E N 0.183 120.409 120.200 0.042 0.000 2.415 240 E HA 0.173 4.523 4.350 0.000 0.000 0.260 240 E C 0.545 177.149 176.600 0.006 0.000 1.016 240 E CA 1.415 57.828 56.400 0.022 0.000 0.924 240 E CB 0.036 29.744 29.700 0.013 0.000 0.961 240 E HN 0.691 nan 8.360 nan 0.000 0.459 241 G N 4.035 112.834 108.800 -0.001 0.000 2.155 241 G HA2 -0.265 3.696 3.960 0.000 0.000 0.257 241 G HA3 -0.265 3.696 3.960 0.000 0.000 0.257 241 G C 0.190 175.070 174.900 -0.032 0.000 0.983 241 G CA 0.483 45.570 45.100 -0.021 0.000 0.676 241 G HN 0.496 nan 8.290 nan 0.000 0.528 242 I N 0.009 120.567 120.570 -0.020 0.000 2.686 242 I HA 0.637 4.807 4.170 0.000 0.000 0.295 242 I C -0.277 175.833 176.117 -0.011 0.000 1.114 242 I CA -1.533 59.729 61.300 -0.063 0.000 1.038 242 I CB 2.060 39.981 38.000 -0.132 0.000 1.238 242 I HN 0.153 nan 8.210 nan 0.000 0.420 243 I N 1.286 121.831 120.570 -0.041 0.000 2.582 243 I HA 0.555 4.725 4.170 0.000 0.000 0.292 243 I C -1.318 174.816 176.117 0.028 0.000 1.066 243 I CA -0.412 60.937 61.300 0.082 0.000 1.053 243 I CB 1.408 39.468 38.000 0.101 0.000 1.241 243 I HN 0.158 nan 8.210 nan 0.000 0.421 244 F N 3.673 123.708 119.950 0.142 0.000 2.410 244 F HA 0.726 5.253 4.527 -0.000 0.000 0.348 244 F C 1.295 177.246 175.800 0.252 0.000 1.106 244 F CA 0.164 58.277 58.000 0.188 0.000 1.163 244 F CB 1.493 40.613 39.000 0.201 0.000 1.129 244 F HN 0.794 nan 8.300 nan 0.000 0.516 245 G N 0.553 109.527 108.800 0.290 0.000 2.588 245 G HA2 0.298 4.258 3.960 0.000 0.000 0.281 245 G HA3 0.298 4.258 3.960 0.000 0.000 0.281 245 G C 0.896 175.944 174.900 0.247 0.000 1.236 245 G CA -0.013 45.196 45.100 0.182 0.000 0.969 245 G HN 0.705 nan 8.290 nan 0.000 0.504 246 T N -1.824 112.744 114.554 0.022 0.000 2.929 246 T HA -0.093 4.257 4.350 0.000 0.000 0.271 246 T C 0.984 175.597 174.700 -0.144 0.000 1.085 246 T CA 1.164 63.216 62.100 -0.079 0.000 1.125 246 T CB -0.431 68.356 68.868 -0.135 0.000 0.874 246 T HN 0.630 nan 8.240 nan 0.000 0.494 255 P HA 0.453 nan 4.420 nan 0.000 0.271 255 P C -0.654 176.439 177.300 -0.345 0.000 1.218 255 P CA -0.167 62.441 63.100 -0.821 0.000 0.780 255 P CB 1.770 32.950 31.700 -0.867 0.000 0.901 256 V N 2.809 122.544 119.914 -0.298 0.000 2.623 256 V HA 0.159 4.279 4.120 0.000 0.000 0.304 256 V C 0.012 176.036 176.094 -0.116 0.000 1.054 256 V CA -0.811 61.411 62.300 -0.130 0.000 0.882 256 V CB 1.761 33.559 31.823 -0.041 0.000 1.002 256 V HN 0.647 nan 8.190 nan 0.000 0.424 257 D N 4.974 125.319 120.400 -0.090 0.000 2.383 257 D HA 0.125 4.765 4.640 0.000 0.000 0.252 257 D C 1.089 177.355 176.300 -0.056 0.000 1.166 257 D CA -0.306 53.646 54.000 -0.079 0.000 0.879 257 D CB 1.942 42.696 40.800 -0.076 0.000 1.164 257 D HN 0.397 nan 8.370 nan 0.000 0.462 258 L N 1.367 122.558 121.223 -0.053 0.000 2.079 258 L HA -0.237 4.103 4.340 0.000 0.000 0.210 258 L C 2.471 179.285 176.870 -0.093 0.000 1.081 258 L CA 1.235 56.044 54.840 -0.052 0.000 0.752 258 L CB -0.469 41.556 42.059 -0.056 0.000 0.896 258 L HN 0.384 nan 8.230 nan 0.000 0.433 259 K N 0.791 121.129 120.400 -0.102 0.000 2.103 259 K HA -0.230 4.090 4.320 0.000 0.000 0.207 259 K C 2.058 178.566 176.600 -0.153 0.000 1.048 259 K CA 1.494 57.704 56.287 -0.127 0.000 0.930 259 K CB -0.117 32.319 32.500 -0.107 0.000 0.716 259 K HN 0.096 nan 8.250 nan 0.000 0.444 260 K N 0.558 120.876 120.400 -0.137 0.000 2.026 260 K HA -0.112 4.208 4.320 0.000 0.000 0.208 260 K C 1.966 178.408 176.600 -0.264 0.000 1.048 260 K CA 1.808 57.971 56.287 -0.207 0.000 0.929 260 K CB -0.239 32.191 32.500 -0.117 0.000 0.713 260 K HN 0.378 nan 8.250 nan 0.000 0.439 261 I N -2.253 118.323 120.570 0.010 0.000 2.617 261 I HA -0.086 4.084 4.170 0.000 0.000 0.256 261 I C 1.675 178.000 176.117 0.346 0.000 1.167 261 I CA 1.079 62.574 61.300 0.325 0.000 1.469 261 I CB -0.553 37.678 38.000 0.385 0.000 1.098 261 I HN -0.044 nan 8.210 nan 0.000 0.436 262 T N 1.716 116.282 114.554 0.019 0.000 2.904 262 T HA -0.049 4.301 4.350 0.000 0.000 0.267 262 T C 1.717 176.430 174.700 0.023 0.000 1.059 262 T CA 1.374 63.397 62.100 -0.130 0.000 1.137 262 T CB -0.347 68.260 68.868 -0.436 0.000 0.879 262 T HN 0.398 nan 8.240 nan 0.000 0.467 263 N N 1.027 119.644 118.700 -0.138 0.000 2.289 263 N HA -0.029 4.711 4.740 0.000 0.000 0.184 263 N C 1.362 176.770 175.510 -0.169 0.000 1.016 263 N CA 0.791 53.729 53.050 -0.186 0.000 0.872 263 N CB -0.476 37.830 38.487 -0.302 0.000 0.973 263 N HN 0.369 nan 8.380 nan 0.000 0.433 264 F N -0.153 119.768 119.950 -0.049 0.000 2.250 264 F HA -0.077 4.450 4.527 0.000 0.000 0.301 264 F C 1.310 176.825 175.800 -0.476 0.000 1.077 264 F CA 0.756 58.579 58.000 -0.296 0.000 1.348 264 F CB -0.548 38.169 39.000 -0.473 0.000 1.040 264 F HN -0.018 nan 8.300 nan 0.000 0.509 265 F N 0.015 120.051 119.950 0.144 0.000 2.641 265 F HA 0.190 4.717 4.527 -0.000 0.000 0.302 265 F C 1.023 176.846 175.800 0.038 0.000 1.098 265 F CA -0.670 57.372 58.000 0.069 0.000 1.318 265 F CB -0.327 38.761 39.000 0.146 0.000 1.035 265 F HN -0.239 nan 8.300 nan 0.000 0.551 266 R N 0.066 120.640 120.500 0.123 0.000 2.298 266 R HA 0.469 4.809 4.340 0.000 0.000 0.310 266 R C 1.343 177.670 176.300 0.046 0.000 1.068 266 R CA 0.282 56.426 56.100 0.073 0.000 0.957 266 R CB 0.477 30.789 30.300 0.020 0.000 1.003 266 R HN 0.252 nan 8.270 nan 0.000 0.454 267 G N 3.953 112.786 108.800 0.054 0.000 3.697 267 G HA2 -0.534 3.426 3.960 0.000 0.000 0.307 267 G HA3 -0.534 3.426 3.960 0.000 0.000 0.307 267 G C 0.793 175.708 174.900 0.025 0.000 1.169 267 G CA 1.581 46.706 45.100 0.041 0.000 1.169 267 G HN 0.969 nan 8.290 nan 0.000 1.307 268 D N 0.048 120.457 120.400 0.015 0.000 2.309 268 D HA 0.006 4.646 4.640 0.000 0.000 0.212 268 D C 2.323 178.622 176.300 -0.003 0.000 0.968 268 D CA 1.156 55.160 54.000 0.006 0.000 0.882 268 D CB -0.322 40.479 40.800 0.001 0.000 0.918 268 D HN 0.391 nan 8.370 nan 0.000 0.503 269 R N -0.443 120.053 120.500 -0.007 0.000 2.066 269 R HA 0.158 4.498 4.340 0.000 0.000 0.224 269 R C 0.471 176.749 176.300 -0.037 0.000 1.122 269 R CA 0.689 56.776 56.100 -0.022 0.000 0.974 269 R CB -0.341 29.940 30.300 -0.032 0.000 0.871 269 R HN 0.280 nan 8.270 nan 0.000 0.435 270 C N 1.308 120.590 119.300 -0.030 0.000 2.566 270 C HA 0.428 4.888 4.460 0.000 0.000 0.300 270 C C 1.225 176.216 174.990 0.001 0.000 1.147 270 C CA -1.083 57.911 59.018 -0.040 0.000 1.644 270 C CB -0.478 27.213 27.740 -0.082 0.000 1.691 270 C HN 0.385 nan 8.230 nan 0.000 0.440 271 R N 1.847 122.352 120.500 0.007 0.000 2.140 271 R HA -0.137 4.203 4.340 0.000 0.000 0.250 271 R C 2.398 178.716 176.300 0.029 0.000 1.150 271 R CA 2.456 58.567 56.100 0.019 0.000 0.966 271 R CB -0.216 30.094 30.300 0.016 0.000 0.869 271 R HN 0.810 nan 8.270 nan 0.000 0.445 272 S N -1.071 114.654 115.700 0.043 0.000 2.607 272 S HA 0.023 4.493 4.470 0.000 0.000 0.224 272 S C 1.449 176.065 174.600 0.027 0.000 0.969 272 S CA 0.522 58.756 58.200 0.056 0.000 0.927 272 S CB 0.030 63.290 63.200 0.100 0.000 0.772 272 S HN 0.298 nan 8.310 nan 0.000 0.533 273 L N 0.891 122.111 121.223 -0.005 0.000 2.858 273 L HA 0.222 4.562 4.340 0.000 0.000 0.251 273 L C 0.075 176.942 176.870 -0.004 0.000 1.149 273 L CA -0.167 54.641 54.840 -0.052 0.000 0.955 273 L CB 0.126 42.118 42.059 -0.112 0.000 1.289 273 L HN 0.150 nan 8.230 nan 0.000 0.542 274 T N 0.700 115.268 114.554 0.022 0.000 2.908 274 T HA 0.228 4.578 4.350 0.000 0.000 0.301 274 T C 1.251 175.989 174.700 0.064 0.000 1.019 274 T CA 1.094 63.222 62.100 0.046 0.000 1.152 274 T CB 0.840 69.735 68.868 0.046 0.000 0.966 274 T HN 0.568 nan 8.240 nan 0.000 0.540 275 G N 2.897 111.752 108.800 0.090 0.000 2.184 275 G HA2 -0.251 3.709 3.960 0.000 0.000 0.264 275 G HA3 -0.251 3.709 3.960 0.000 0.000 0.264 275 G C 0.051 175.050 174.900 0.165 0.000 0.975 275 G CA 0.209 45.396 45.100 0.145 0.000 0.642 275 G HN 0.669 nan 8.290 nan 0.000 0.536 276 K N 1.299 121.722 120.400 0.040 0.000 2.156 276 K HA 0.511 4.831 4.320 0.000 0.000 0.254 276 K C -2.494 173.965 176.600 -0.235 0.000 0.950 276 K CA -2.050 54.177 56.287 -0.100 0.000 0.849 276 K CB 2.254 34.684 32.500 -0.117 0.000 1.100 276 K HN 0.009 nan 8.250 nan 0.000 0.434 277 P HA 0.041 nan 4.420 nan 0.000 0.271 277 P C -1.307 175.891 177.300 -0.171 0.000 1.233 277 P CA -0.009 62.799 63.100 -0.486 0.000 0.764 277 P CB 0.443 31.690 31.700 -0.756 0.000 0.825 278 K N 4.068 124.439 120.400 -0.048 0.000 2.449 278 K HA 0.445 4.765 4.320 0.000 0.000 0.257 278 K C -0.271 176.342 176.600 0.022 0.000 0.989 278 K CA -0.564 55.745 56.287 0.035 0.000 0.916 278 K CB 1.159 33.792 32.500 0.222 0.000 1.136 278 K HN 0.433 nan 8.250 nan 0.000 0.439 279 L N 3.704 124.787 121.223 -0.235 0.000 2.282 279 L HA 0.521 4.861 4.340 0.000 0.000 0.288 279 L C -0.722 175.845 176.870 -0.505 0.000 1.033 279 L CA -0.808 53.896 54.840 -0.226 0.000 0.807 279 L CB 0.430 42.344 42.059 -0.242 0.000 1.209 279 L HN 0.409 nan 8.230 nan 0.000 0.423 280 F N 3.766 123.618 119.950 -0.164 0.000 2.445 280 F HA 0.494 5.021 4.527 0.000 0.000 0.348 280 F C 0.107 175.836 175.800 -0.119 0.000 1.125 280 F CA -0.437 57.466 58.000 -0.161 0.000 0.983 280 F CB 1.342 40.286 39.000 -0.093 0.000 1.198 280 F HN 0.247 nan 8.300 nan 0.000 0.436 281 I N 5.411 125.947 120.570 -0.057 0.000 2.312 281 I HA 0.380 4.550 4.170 0.000 0.000 0.290 281 I C -0.482 175.635 176.117 -0.001 0.000 1.008 281 I CA -0.334 60.946 61.300 -0.032 0.000 1.226 281 I CB 0.899 38.849 38.000 -0.082 0.000 1.371 281 I HN 0.409 nan 8.210 nan 0.000 0.468 282 I N 6.188 126.777 120.570 0.032 0.000 2.382 282 I HA 0.254 4.424 4.170 0.000 0.000 0.286 282 I C -0.399 175.738 176.117 0.034 0.000 1.002 282 I CA -0.727 60.597 61.300 0.041 0.000 1.135 282 I CB 1.669 39.704 38.000 0.058 0.000 1.288 282 I HN 0.473 nan 8.210 nan 0.000 0.448 283 Q N 6.477 126.295 119.800 0.030 0.000 2.431 283 Q HA 0.811 5.151 4.340 0.000 0.000 0.249 283 Q C -1.230 174.793 176.000 0.037 0.000 1.025 283 Q CA -0.363 55.456 55.803 0.027 0.000 0.835 283 Q CB 1.371 30.118 28.738 0.016 0.000 1.207 283 Q HN 0.815 nan 8.270 nan 0.000 0.490 284 A N 2.044 124.892 122.820 0.046 0.000 2.549 284 A HA 0.522 4.842 4.320 0.000 0.000 0.291 284 A C -0.956 176.668 177.584 0.066 0.000 1.034 284 A CA -0.743 51.333 52.037 0.066 0.000 0.655 284 A CB 0.366 19.427 19.000 0.100 0.000 1.299 284 A HN 0.662 nan 8.150 nan 0.000 0.427 285 C N 0.224 119.573 119.300 0.082 0.000 2.657 285 C HA 0.524 4.984 4.460 0.000 0.000 0.404 285 C C 1.511 176.542 174.990 0.069 0.000 1.291 285 C CA -0.135 58.923 59.018 0.067 0.000 2.218 285 C CB 0.023 27.801 27.740 0.064 0.000 2.687 285 C HN 0.802 nan 8.230 nan 0.000 0.634 286 R N 1.009 121.539 120.500 0.049 0.000 2.629 286 R HA 0.432 4.772 4.340 0.000 0.000 0.386 286 R C 0.508 176.828 176.300 0.034 0.000 1.071 286 R CA 0.265 56.391 56.100 0.042 0.000 1.104 286 R CB 0.590 30.909 30.300 0.030 0.000 1.370 286 R HN 1.026 nan 8.270 nan 0.000 0.574 287 G N -0.100 108.722 108.800 0.035 0.000 2.350 287 G HA2 -0.089 3.871 3.960 0.000 0.000 0.276 287 G HA3 -0.089 3.871 3.960 0.000 0.000 0.276 287 G C -0.197 174.712 174.900 0.016 0.000 1.313 287 G CA -0.113 45.002 45.100 0.025 0.000 0.903 287 G HN -0.018 nan 8.290 nan 0.000 0.490 288 T N -1.853 112.706 114.554 0.009 0.000 3.288 288 T HA 0.484 4.834 4.350 0.000 0.000 0.293 288 T C 0.071 174.772 174.700 0.001 0.000 1.008 288 T CA 0.122 62.223 62.100 0.001 0.000 0.929 288 T CB 0.349 69.214 68.868 -0.005 0.000 1.152 288 T HN 0.458 nan 8.240 nan 0.000 0.517 289 E N 1.344 121.547 120.200 0.005 0.000 2.283 289 E HA 0.518 4.868 4.350 0.000 0.000 0.278 289 E C -0.727 175.876 176.600 0.004 0.000 1.027 289 E CA -0.512 55.890 56.400 0.004 0.000 0.843 289 E CB 1.380 31.083 29.700 0.005 0.000 1.062 289 E HN 0.404 nan 8.360 nan 0.000 0.401 290 L N 2.255 123.479 121.223 0.002 0.000 2.325 290 L HA 0.296 4.636 4.340 0.000 0.000 0.278 290 L C -0.077 176.795 176.870 0.003 0.000 1.023 290 L CA -0.704 54.137 54.840 0.003 0.000 0.811 290 L CB 1.401 43.461 42.059 0.001 0.000 1.249 290 L HN 0.438 nan 8.230 nan 0.000 0.431 291 D N 1.343 121.746 120.400 0.004 0.000 2.412 291 D HA 0.160 4.800 4.640 0.000 0.000 0.224 291 D C 0.374 176.676 176.300 0.003 0.000 1.093 291 D CA -0.370 53.632 54.000 0.004 0.000 0.850 291 D CB 1.521 42.325 40.800 0.005 0.000 1.046 291 D HN 0.561 nan 8.370 nan 0.000 0.507 292 C N 2.985 122.287 119.300 0.002 0.000 2.500 292 C HA 0.348 4.808 4.460 0.000 0.000 0.273 292 C C 1.394 176.385 174.990 0.002 0.000 1.428 292 C CA 0.481 59.500 59.018 0.002 0.000 1.766 292 C CB -1.389 26.352 27.740 0.001 0.000 1.817 292 C HN 0.870 nan 8.230 nan 0.000 0.543 293 G N 0.477 109.278 108.800 0.003 0.000 2.795 293 G HA2 0.018 3.978 3.960 0.000 0.000 0.664 293 G HA3 0.018 3.978 3.960 0.000 0.000 0.664 293 G C -1.141 173.760 174.900 0.002 0.000 1.381 293 G CA -0.045 45.057 45.100 0.003 0.000 0.853 293 G HN 0.489 nan 8.290 nan 0.000 0.545 294 I N -0.121 120.450 120.570 0.002 0.000 3.006 294 I HA 0.798 4.968 4.170 0.000 0.000 0.306 294 I C -0.046 176.072 176.117 0.002 0.000 1.250 294 I CA 0.589 61.890 61.300 0.002 0.000 0.996 294 I CB 1.812 39.813 38.000 0.002 0.000 1.261 294 I HN 1.762 nan 8.210 nan 0.000 0.442 295 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 0.001 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