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 1i3o_1_C DATA FIRST_RESID 148 DATA SEQUENCE SLDNSYKMYX XXXPMGLCII INNKNFHGMT SRSGTDVDAA NLRETFRNLK DATA SEQUENCE YEVRNKNDLT REEIVELMRD VSKEDXHSKR SSFVCVLLSH GEEGIIFGTN DATA SEQUENCE XXXXXXGPVD LKKITNFFRG DRCRSLTGKP KLFIIQAARG TELDCGIETD 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 148 S HA 0.000 nan 4.470 nan 0.000 0.327 148 S C 0.000 174.595 174.600 -0.008 0.000 1.055 148 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 148 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 149 L N 2.676 123.894 121.223 -0.008 0.000 2.678 149 L HA 0.065 4.405 4.340 0.000 0.000 0.285 149 L C 0.238 177.094 176.870 -0.022 0.000 1.233 149 L CA 0.789 55.621 54.840 -0.012 0.000 0.920 149 L CB -0.902 41.152 42.059 -0.009 0.000 1.176 149 L HN 0.914 nan 8.230 nan 0.000 0.495 150 D N 1.413 121.793 120.400 -0.033 0.000 2.792 150 D HA -0.235 4.405 4.640 0.000 0.000 0.231 150 D C 0.919 177.176 176.300 -0.071 0.000 1.160 150 D CA 1.334 55.298 54.000 -0.061 0.000 0.697 150 D CB -0.879 39.891 40.800 -0.052 0.000 1.070 150 D HN 0.740 nan 8.370 nan 0.000 0.426 151 N N -1.081 117.588 118.700 -0.051 0.000 2.258 151 N HA 0.013 4.753 4.740 0.000 0.000 0.183 151 N C 0.455 175.930 175.510 -0.058 0.000 1.029 151 N CA 0.983 54.008 53.050 -0.041 0.000 0.857 151 N CB 0.291 38.768 38.487 -0.015 0.000 1.008 151 N HN 0.275 nan 8.380 nan 0.000 0.433 152 S N -0.543 115.129 115.700 -0.047 0.000 2.548 152 S HA 0.374 4.844 4.470 0.000 0.000 0.286 152 S C -0.853 173.738 174.600 -0.015 0.000 1.098 152 S CA -0.917 57.270 58.200 -0.022 0.000 0.930 152 S CB 0.951 64.182 63.200 0.052 0.000 1.070 152 S HN 0.090 nan 8.310 nan 0.000 0.480 153 Y N 1.739 122.072 120.300 0.055 0.000 2.788 153 Y HA 0.121 4.671 4.550 -0.000 0.000 0.341 153 Y C 1.228 177.181 175.900 0.089 0.000 1.258 153 Y CA 0.510 58.653 58.100 0.072 0.000 1.503 153 Y CB 0.581 39.081 38.460 0.067 0.000 1.325 153 Y HN 0.667 nan 8.280 nan 0.000 0.614 154 K N 3.944 124.522 120.400 0.296 0.000 2.312 154 K HA 0.180 4.500 4.320 0.000 0.000 0.287 154 K C -0.954 175.834 176.600 0.313 0.000 1.062 154 K CA -0.399 56.047 56.287 0.265 0.000 0.934 154 K CB 0.243 32.925 32.500 0.304 0.000 1.027 154 K HN 0.579 nan 8.250 nan 0.000 0.478 155 M N 5.981 125.712 119.600 0.218 0.000 2.561 155 M HA 0.155 4.635 4.480 0.000 0.000 0.266 155 M C -1.231 175.168 176.300 0.165 0.000 1.080 155 M CA -0.581 54.828 55.300 0.181 0.000 0.993 155 M CB -0.973 31.688 32.600 0.103 0.000 1.303 155 M HN 0.592 nan 8.290 nan 0.000 0.462 162 M N -0.359 119.160 119.600 -0.135 0.000 2.447 162 M HA 0.564 5.044 4.480 0.000 0.000 0.255 162 M C 0.480 176.577 176.300 -0.337 0.000 1.289 162 M CA 1.594 56.692 55.300 -0.337 0.000 1.128 162 M CB 1.272 33.492 32.600 -0.634 0.000 1.540 162 M HN 0.092 nan 8.290 nan 0.000 0.557 163 G N 0.350 109.080 108.800 -0.116 0.000 2.392 163 G HA2 0.210 4.170 3.960 0.000 0.000 0.677 163 G HA3 0.210 4.170 3.960 0.000 0.000 0.677 163 G C -1.948 173.144 174.900 0.321 0.000 1.334 163 G CA -1.024 44.162 45.100 0.145 0.000 0.961 163 G HN 0.167 nan 8.290 nan 0.000 0.616 164 L N -0.427 121.012 121.223 0.360 0.000 2.418 164 L HA 0.681 5.021 4.340 0.000 0.000 0.265 164 L C 0.897 177.783 176.870 0.027 0.000 1.143 164 L CA -0.497 54.509 54.840 0.276 0.000 0.809 164 L CB 1.481 43.788 42.059 0.413 0.000 1.124 164 L HN 1.087 nan 8.230 nan 0.000 0.456 165 C N 5.134 124.371 119.300 -0.105 0.000 3.164 165 C HA 0.447 4.907 4.460 0.000 0.000 0.250 165 C C -0.325 174.462 174.990 -0.339 0.000 1.151 165 C CA -0.900 57.860 59.018 -0.430 0.000 1.449 165 C CB -1.166 26.296 27.740 -0.463 0.000 1.825 165 C HN 0.479 nan 8.230 nan 0.000 0.478 166 I N 5.147 125.508 120.570 -0.348 0.000 2.517 166 I HA 0.239 4.409 4.170 0.000 0.000 0.285 166 I C 0.358 176.330 176.117 -0.241 0.000 1.106 166 I CA 0.354 61.542 61.300 -0.187 0.000 1.402 166 I CB 0.511 38.477 38.000 -0.056 0.000 1.399 166 I HN 0.518 nan 8.210 nan 0.000 0.535 167 I N 7.697 128.168 120.570 -0.166 0.000 2.359 167 I HA 0.333 4.503 4.170 0.000 0.000 0.284 167 I C 0.098 176.168 176.117 -0.078 0.000 1.018 167 I CA -0.407 60.801 61.300 -0.153 0.000 1.173 167 I CB 1.176 39.088 38.000 -0.146 0.000 1.326 167 I HN 0.346 nan 8.210 nan 0.000 0.462 168 I N 6.232 126.768 120.570 -0.056 0.000 2.291 168 I HA 0.168 4.338 4.170 0.000 0.000 0.290 168 I C 0.313 176.421 176.117 -0.015 0.000 1.050 168 I CA -0.061 61.229 61.300 -0.017 0.000 1.245 168 I CB 0.444 38.454 38.000 0.018 0.000 1.405 168 I HN 0.592 nan 8.210 nan 0.000 0.478 169 N N 6.248 124.935 118.700 -0.022 0.000 2.609 169 N HA 0.195 4.935 4.740 0.000 0.000 0.234 169 N C -0.779 174.709 175.510 -0.036 0.000 1.001 169 N CA -0.563 52.473 53.050 -0.023 0.000 0.926 169 N CB 0.488 38.958 38.487 -0.028 0.000 1.130 169 N HN 0.491 nan 8.380 nan 0.000 0.510 170 N N 2.882 121.566 118.700 -0.027 0.000 2.462 170 N HA 0.057 4.797 4.740 0.000 0.000 0.242 170 N C 0.482 175.917 175.510 -0.124 0.000 1.010 170 N CA -0.066 52.913 53.050 -0.118 0.000 0.939 170 N CB 1.791 40.237 38.487 -0.068 0.000 1.127 170 N HN 0.627 nan 8.380 nan 0.000 0.509 171 K N 2.068 122.359 120.400 -0.182 0.000 2.262 171 K HA 0.150 4.470 4.320 0.000 0.000 0.200 171 K C -0.464 176.102 176.600 -0.056 0.000 1.058 171 K CA 0.465 56.718 56.287 -0.057 0.000 0.974 171 K CB 0.352 32.833 32.500 -0.032 0.000 0.910 171 K HN 0.380 nan 8.250 nan 0.000 0.484 172 N N -0.234 118.313 118.700 -0.254 0.000 2.361 172 N HA 0.335 5.075 4.740 0.000 0.000 0.302 172 N C -1.476 173.808 175.510 -0.376 0.000 1.074 172 N CA -0.621 52.354 53.050 -0.125 0.000 0.850 172 N CB 1.338 39.795 38.487 -0.050 0.000 1.228 172 N HN -0.097 nan 8.380 nan 0.000 0.491 173 F N -0.098 119.931 119.950 0.132 0.000 2.546 173 F HA 0.377 4.904 4.527 -0.000 0.000 0.320 173 F C 1.285 177.219 175.800 0.223 0.000 1.076 173 F CA -0.817 57.304 58.000 0.202 0.000 0.928 173 F CB 1.211 40.307 39.000 0.159 0.000 1.189 173 F HN 0.487 nan 8.300 nan 0.000 0.465 174 H N 1.464 120.656 119.070 0.204 0.000 2.319 174 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 174 H C 2.156 177.557 175.328 0.122 0.000 1.092 174 H CA 1.778 57.903 56.048 0.128 0.000 1.302 174 H CB -0.558 29.272 29.762 0.114 0.000 1.373 174 H HN 0.804 nan 8.280 nan 0.000 0.497 175 G N 0.046 108.849 108.800 0.006 0.000 2.744 175 G HA2 -0.033 3.927 3.960 0.000 0.000 0.211 175 G HA3 -0.033 3.927 3.960 0.000 0.000 0.211 175 G C 0.450 175.258 174.900 -0.154 0.000 1.143 175 G CA -0.102 44.966 45.100 -0.054 0.000 0.788 175 G HN 0.089 nan 8.290 nan 0.000 0.534 176 M N 2.257 121.709 119.600 -0.247 0.000 2.217 176 M HA 0.215 4.695 4.480 0.000 0.000 0.354 176 M C 0.889 177.037 176.300 -0.253 0.000 1.225 176 M CA -0.247 54.737 55.300 -0.526 0.000 1.137 176 M CB 0.606 32.594 32.600 -1.020 0.000 1.576 176 M HN 0.140 nan 8.290 nan 0.000 0.461 177 T N 0.019 114.433 114.554 -0.233 0.000 2.816 177 T HA 0.418 4.768 4.350 0.000 0.000 0.282 177 T C 0.637 175.451 174.700 0.191 0.000 0.993 177 T CA -0.872 61.228 62.100 -0.001 0.000 0.994 177 T CB 0.668 69.529 68.868 -0.012 0.000 1.025 177 T HN 0.703 nan 8.240 nan 0.000 0.529 178 S N 0.452 116.277 115.700 0.208 0.000 2.589 178 S HA 0.263 4.733 4.470 0.000 0.000 0.265 178 S C 0.109 174.830 174.600 0.202 0.000 1.342 178 S CA -0.872 57.489 58.200 0.268 0.000 1.005 178 S CB 0.124 63.418 63.200 0.156 0.000 0.909 178 S HN 0.760 nan 8.310 nan 0.000 0.555 179 R N 1.537 122.145 120.500 0.181 0.000 3.194 179 R HA 0.239 4.579 4.340 0.000 0.000 0.306 179 R C -0.013 176.315 176.300 0.047 0.000 1.347 179 R CA -0.198 55.942 56.100 0.067 0.000 1.540 179 R CB 0.449 30.745 30.300 -0.007 0.000 1.352 179 R HN 0.852 nan 8.270 nan 0.000 0.621 180 S N -0.666 115.062 115.700 0.047 0.000 2.558 180 S HA 0.185 4.655 4.470 0.000 0.000 0.287 180 S C 1.402 176.012 174.600 0.017 0.000 1.321 180 S CA 0.441 58.658 58.200 0.030 0.000 1.048 180 S CB 1.134 64.350 63.200 0.028 0.000 0.844 180 S HN 0.747 nan 8.310 nan 0.000 0.512 181 G N 1.060 109.867 108.800 0.011 0.000 2.199 181 G HA2 -0.337 3.623 3.960 0.000 0.000 0.254 181 G HA3 -0.337 3.623 3.960 0.000 0.000 0.254 181 G C 0.886 175.788 174.900 0.003 0.000 0.982 181 G CA 0.747 45.851 45.100 0.006 0.000 0.632 181 G HN 1.117 nan 8.290 nan 0.000 0.529 182 T N 0.168 114.724 114.554 0.003 0.000 2.833 182 T HA -0.035 4.315 4.350 0.000 0.000 0.269 182 T C 1.983 176.681 174.700 -0.004 0.000 1.054 182 T CA 2.165 64.264 62.100 -0.002 0.000 1.135 182 T CB -0.328 68.540 68.868 -0.001 0.000 0.869 182 T HN 0.361 nan 8.240 nan 0.000 0.466 183 D N 0.573 120.971 120.400 -0.003 0.000 2.178 183 D HA -0.046 4.594 4.640 0.000 0.000 0.201 183 D C 2.188 178.486 176.300 -0.002 0.000 0.980 183 D CA 0.678 54.676 54.000 -0.005 0.000 0.842 183 D CB -0.445 40.353 40.800 -0.004 0.000 0.948 183 D HN 0.310 nan 8.370 nan 0.000 0.472 184 V N 1.384 121.298 119.914 0.000 0.000 2.392 184 V HA -0.231 3.889 4.120 0.000 0.000 0.249 184 V C 1.895 177.991 176.094 0.003 0.000 1.059 184 V CA 1.675 63.976 62.300 0.002 0.000 1.051 184 V CB -0.357 31.468 31.823 0.003 0.000 0.658 184 V HN 0.079 nan 8.190 nan 0.000 0.455 185 D N 0.497 120.897 120.400 0.001 0.000 2.078 185 D HA -0.111 4.529 4.640 0.000 0.000 0.193 185 D C 2.298 178.598 176.300 -0.000 0.000 0.990 185 D CA 1.770 55.771 54.000 0.001 0.000 0.827 185 D CB -0.584 40.214 40.800 -0.004 0.000 0.975 185 D HN 0.378 nan 8.370 nan 0.000 0.451 186 A N 1.094 123.909 122.820 -0.009 0.000 1.927 186 A HA -0.207 4.113 4.320 0.000 0.000 0.220 186 A C 2.261 179.843 177.584 -0.004 0.000 1.185 186 A CA 2.882 54.909 52.037 -0.015 0.000 0.639 186 A CB -0.860 18.129 19.000 -0.018 0.000 0.820 186 A HN 0.276 nan 8.150 nan 0.000 0.451 187 A N -0.298 122.523 122.820 0.002 0.000 1.832 187 A HA -0.219 4.101 4.320 0.000 0.000 0.214 187 A C 2.020 179.615 177.584 0.019 0.000 1.200 187 A CA 1.762 53.804 52.037 0.009 0.000 0.610 187 A CB -1.010 17.994 19.000 0.007 0.000 0.842 187 A HN 0.719 nan 8.150 nan 0.000 0.444 188 N N -0.495 118.216 118.700 0.019 0.000 2.091 188 N HA -0.192 4.548 4.740 0.000 0.000 0.193 188 N C 1.788 177.331 175.510 0.056 0.000 1.021 188 N CA 1.495 54.562 53.050 0.028 0.000 0.862 188 N CB -0.232 38.267 38.487 0.021 0.000 1.018 188 N HN 0.477 nan 8.380 nan 0.000 0.429 189 L N 0.698 121.961 121.223 0.067 0.000 2.017 189 L HA -0.182 4.158 4.340 0.000 0.000 0.208 189 L C 2.761 179.736 176.870 0.175 0.000 1.073 189 L CA 1.121 56.046 54.840 0.141 0.000 0.745 189 L CB -0.486 41.596 42.059 0.039 0.000 0.894 189 L HN 0.242 nan 8.230 nan 0.000 0.432 190 R N 0.236 120.782 120.500 0.077 0.000 2.094 190 R HA -0.274 4.066 4.340 0.000 0.000 0.239 190 R C 2.285 178.642 176.300 0.095 0.000 1.137 190 R CA 2.312 58.455 56.100 0.071 0.000 0.943 190 R CB -0.306 30.013 30.300 0.031 0.000 0.850 190 R HN 0.410 nan 8.270 nan 0.000 0.433 191 E N -0.690 119.549 120.200 0.065 0.000 2.023 191 E HA -0.196 4.154 4.350 0.000 0.000 0.196 191 E C 1.649 178.276 176.600 0.045 0.000 1.003 191 E CA 2.170 58.597 56.400 0.046 0.000 0.809 191 E CB -0.133 29.582 29.700 0.025 0.000 0.755 191 E HN 0.355 nan 8.360 nan 0.000 0.449 192 T N 0.343 114.921 114.554 0.040 0.000 2.597 192 T HA -0.210 4.140 4.350 0.000 0.000 0.267 192 T C 1.487 176.112 174.700 -0.125 0.000 1.053 192 T CA 1.964 64.032 62.100 -0.052 0.000 1.165 192 T CB -0.528 68.296 68.868 -0.074 0.000 0.863 192 T HN 0.198 nan 8.240 nan 0.000 0.427 193 F N 1.021 120.959 119.950 -0.021 0.000 2.407 193 F HA 0.146 4.674 4.527 0.001 0.000 0.299 193 F C 2.498 178.359 175.800 0.101 0.000 1.097 193 F CA 0.425 58.431 58.000 0.009 0.000 1.422 193 F CB -0.271 38.649 39.000 -0.133 0.000 1.067 193 F HN -0.011 nan 8.300 nan 0.000 0.539 194 R N 0.316 120.928 120.500 0.187 0.000 2.062 194 R HA -0.108 4.232 4.340 0.000 0.000 0.229 194 R C 1.754 178.106 176.300 0.086 0.000 1.128 194 R CA 1.622 57.803 56.100 0.135 0.000 0.960 194 R CB -0.681 29.670 30.300 0.086 0.000 0.855 194 R HN 0.343 nan 8.270 nan 0.000 0.432 195 N N 0.546 119.272 118.700 0.043 0.000 2.430 195 N HA -0.141 4.599 4.740 0.000 0.000 0.186 195 N C 1.048 176.560 175.510 0.005 0.000 1.032 195 N CA 0.585 53.641 53.050 0.009 0.000 0.893 195 N CB 0.000 38.476 38.487 -0.018 0.000 0.957 195 N HN 0.179 nan 8.380 nan 0.000 0.442 196 L N 0.465 121.709 121.223 0.034 0.000 2.611 196 L HA 0.162 4.502 4.340 0.000 0.000 0.229 196 L C 0.172 177.070 176.870 0.046 0.000 1.137 196 L CA 0.001 54.872 54.840 0.053 0.000 0.901 196 L CB 0.184 42.297 42.059 0.090 0.000 1.098 196 L HN 0.018 nan 8.230 nan 0.000 0.456 197 K N -1.595 118.834 120.400 0.048 0.000 3.291 197 K HA -0.202 4.118 4.320 0.000 0.000 0.290 197 K C -0.656 175.914 176.600 -0.052 0.000 1.235 197 K CA 0.817 57.096 56.287 -0.013 0.000 0.848 197 K CB -2.504 29.954 32.500 -0.070 0.000 1.295 197 K HN 0.227 nan 8.250 nan 0.000 0.497 198 Y N 1.116 121.455 120.300 0.065 0.000 2.307 198 Y HA 0.206 4.756 4.550 -0.000 0.000 0.324 198 Y C 1.279 177.212 175.900 0.056 0.000 1.238 198 Y CA -0.367 57.779 58.100 0.076 0.000 1.280 198 Y CB 0.848 39.390 38.460 0.136 0.000 1.248 198 Y HN 0.041 nan 8.280 nan 0.000 0.508 199 E N 2.484 122.812 120.200 0.213 0.000 1.936 199 E HA 0.285 4.635 4.350 0.000 0.000 0.267 199 E C -1.341 175.331 176.600 0.121 0.000 1.076 199 E CA -0.334 56.145 56.400 0.132 0.000 0.870 199 E CB 0.242 30.005 29.700 0.105 0.000 1.093 199 E HN 0.401 nan 8.360 nan 0.000 0.411 200 V N 4.958 124.931 119.914 0.098 0.000 2.686 200 V HA 0.244 4.364 4.120 0.000 0.000 0.295 200 V C 0.419 176.525 176.094 0.020 0.000 1.055 200 V CA 0.037 62.361 62.300 0.040 0.000 1.050 200 V CB 1.030 32.878 31.823 0.042 0.000 0.984 200 V HN 0.638 nan 8.190 nan 0.000 0.482 201 R N 3.273 123.767 120.500 -0.010 0.000 2.539 201 R HA 0.381 4.721 4.340 0.000 0.000 0.295 201 R C -1.147 175.140 176.300 -0.021 0.000 1.138 201 R CA -0.664 55.436 56.100 -0.001 0.000 0.936 201 R CB 1.246 31.558 30.300 0.021 0.000 1.182 201 R HN 0.710 nan 8.270 nan 0.000 0.459 202 N N 2.038 120.728 118.700 -0.017 0.000 2.524 202 N HA 0.315 5.055 4.740 0.000 0.000 0.283 202 N C -0.723 174.778 175.510 -0.015 0.000 1.142 202 N CA -0.326 52.709 53.050 -0.024 0.000 0.984 202 N CB 0.864 39.339 38.487 -0.020 0.000 1.155 202 N HN 0.143 nan 8.380 nan 0.000 0.467 203 K N 1.339 121.729 120.400 -0.018 0.000 2.464 203 K HA 0.487 4.807 4.320 0.000 0.000 0.253 203 K C -1.233 175.356 176.600 -0.018 0.000 0.933 203 K CA -0.767 55.514 56.287 -0.011 0.000 0.801 203 K CB 1.900 34.400 32.500 -0.001 0.000 1.271 203 K HN 0.589 nan 8.250 nan 0.000 0.430 204 N N 0.912 119.599 118.700 -0.021 0.000 2.229 204 N HA 0.245 4.985 4.740 0.000 0.000 0.298 204 N C -1.487 173.994 175.510 -0.048 0.000 1.114 204 N CA -0.608 52.420 53.050 -0.036 0.000 0.776 204 N CB 1.241 39.707 38.487 -0.035 0.000 1.501 204 N HN 0.455 nan 8.380 nan 0.000 0.474 205 D N 0.726 121.075 120.400 -0.085 0.000 2.704 205 D HA -0.177 4.463 4.640 0.000 0.000 0.232 205 D C -0.669 175.595 176.300 -0.059 0.000 1.183 205 D CA 0.784 54.710 54.000 -0.124 0.000 0.647 205 D CB -0.760 39.967 40.800 -0.122 0.000 1.013 205 D HN 0.230 nan 8.370 nan 0.000 0.415 206 L N 0.304 121.507 121.223 -0.033 0.000 2.439 206 L HA 0.316 4.656 4.340 0.000 0.000 0.261 206 L C 1.690 178.568 176.870 0.013 0.000 1.153 206 L CA -0.090 54.751 54.840 0.002 0.000 0.808 206 L CB 0.688 42.757 42.059 0.016 0.000 1.126 206 L HN 0.119 nan 8.230 nan 0.000 0.460 207 T N -2.020 112.548 114.554 0.024 0.000 2.881 207 T HA 0.357 4.707 4.350 0.000 0.000 0.278 207 T C 1.257 175.972 174.700 0.026 0.000 0.982 207 T CA -0.724 61.385 62.100 0.015 0.000 0.989 207 T CB 0.820 69.693 68.868 0.008 0.000 1.058 207 T HN 0.645 nan 8.240 nan 0.000 0.529 208 R N 0.918 121.428 120.500 0.017 0.000 2.103 208 R HA -0.192 4.148 4.340 0.000 0.000 0.242 208 R C 1.567 177.888 176.300 0.034 0.000 1.142 208 R CA 1.776 57.891 56.100 0.024 0.000 0.960 208 R CB -0.850 29.445 30.300 -0.008 0.000 0.858 208 R HN 0.654 nan 8.270 nan 0.000 0.439 209 E N 1.422 121.636 120.200 0.023 0.000 2.031 209 E HA -0.159 4.191 4.350 0.000 0.000 0.193 209 E C 2.001 178.619 176.600 0.030 0.000 0.994 209 E CA 1.773 58.190 56.400 0.029 0.000 0.800 209 E CB -0.185 29.527 29.700 0.020 0.000 0.752 209 E HN 0.531 nan 8.360 nan 0.000 0.447 210 E N 0.235 120.450 120.200 0.026 0.000 2.085 210 E HA -0.192 4.158 4.350 0.000 0.000 0.194 210 E C 2.128 178.746 176.600 0.030 0.000 0.994 210 E CA 1.059 57.473 56.400 0.022 0.000 0.801 210 E CB -0.214 29.499 29.700 0.022 0.000 0.743 210 E HN 0.277 nan 8.360 nan 0.000 0.453 211 I N 0.506 121.106 120.570 0.050 0.000 2.142 211 I HA -0.260 3.910 4.170 0.000 0.000 0.240 211 I C 2.385 178.557 176.117 0.092 0.000 1.078 211 I CA 0.819 62.165 61.300 0.076 0.000 1.343 211 I CB -0.345 37.711 38.000 0.094 0.000 1.046 211 I HN -0.005 nan 8.210 nan 0.000 0.405 212 V N 0.984 120.963 119.914 0.108 0.000 2.282 212 V HA -0.352 3.768 4.120 0.000 0.000 0.249 212 V C 2.522 178.608 176.094 -0.013 0.000 1.057 212 V CA 2.409 64.809 62.300 0.167 0.000 1.032 212 V CB -0.786 31.147 31.823 0.184 0.000 0.645 212 V HN 0.535 nan 8.190 nan 0.000 0.447 213 E N -0.095 120.090 120.200 -0.026 0.000 2.051 213 E HA -0.270 4.080 4.350 0.000 0.000 0.192 213 E C 2.215 178.741 176.600 -0.124 0.000 0.991 213 E CA 1.687 58.034 56.400 -0.089 0.000 0.799 213 E CB -0.201 29.476 29.700 -0.037 0.000 0.748 213 E HN 0.424 nan 8.360 nan 0.000 0.449 214 L N 0.821 122.015 121.223 -0.049 0.000 1.989 214 L HA -0.231 4.109 4.340 0.000 0.000 0.211 214 L C 2.289 179.138 176.870 -0.036 0.000 1.071 214 L CA 1.956 56.784 54.840 -0.020 0.000 0.749 214 L CB -0.631 41.448 42.059 0.034 0.000 0.890 214 L HN 0.253 nan 8.230 nan 0.000 0.431 215 M N -0.564 119.025 119.600 -0.019 0.000 2.065 215 M HA -0.228 4.252 4.480 0.000 0.000 0.259 215 M C 2.449 178.493 176.300 -0.427 0.000 1.069 215 M CA 1.805 57.117 55.300 0.020 0.000 1.110 215 M CB -1.463 31.295 32.600 0.264 0.000 1.328 215 M HN 0.380 nan 8.290 nan 0.000 0.405 216 R N 0.471 120.409 120.500 -0.937 0.000 2.096 216 R HA -0.211 4.129 4.340 0.000 0.000 0.240 216 R C 1.604 177.606 176.300 -0.497 0.000 1.139 216 R CA 2.149 57.575 56.100 -1.124 0.000 0.952 216 R CB -0.236 29.500 30.300 -0.940 0.000 0.854 216 R HN 0.341 nan 8.270 nan 0.000 0.436 217 D N -0.158 120.060 120.400 -0.303 0.000 2.084 217 D HA -0.125 4.515 4.640 0.000 0.000 0.194 217 D C 2.001 178.221 176.300 -0.133 0.000 0.990 217 D CA 1.437 55.334 54.000 -0.172 0.000 0.826 217 D CB -0.354 40.385 40.800 -0.103 0.000 0.971 217 D HN 0.109 nan 8.370 nan 0.000 0.453 218 V N 1.575 121.444 119.914 -0.075 0.000 2.469 218 V HA -0.225 3.895 4.120 0.000 0.000 0.251 218 V C 2.478 178.568 176.094 -0.006 0.000 1.064 218 V CA 1.893 64.215 62.300 0.037 0.000 1.066 218 V CB -0.872 31.077 31.823 0.209 0.000 0.667 218 V HN 0.248 nan 8.190 nan 0.000 0.461 219 S N -0.175 115.349 115.700 -0.293 0.000 2.481 219 S HA -0.108 4.362 4.470 0.000 0.000 0.231 219 S C 1.654 176.118 174.600 -0.228 0.000 0.996 219 S CA 0.907 58.778 58.200 -0.548 0.000 0.942 219 S CB -0.317 62.360 63.200 -0.872 0.000 0.768 219 S HN 0.682 nan 8.310 nan 0.000 0.520 220 K N 0.691 120.993 120.400 -0.163 0.000 2.358 220 K HA 0.265 4.585 4.320 0.000 0.000 0.197 220 K C 0.467 177.007 176.600 -0.100 0.000 1.025 220 K CA -0.080 56.140 56.287 -0.112 0.000 1.104 220 K CB 0.345 32.777 32.500 -0.113 0.000 0.855 220 K HN 0.531 nan 8.250 nan 0.000 0.531 221 E N 1.280 121.400 120.200 -0.133 0.000 2.435 221 E HA -0.035 4.315 4.350 0.000 0.000 0.254 221 E C -0.389 176.045 176.600 -0.277 0.000 1.289 221 E CA 0.086 56.350 56.400 -0.227 0.000 0.983 221 E CB 0.497 29.993 29.700 -0.339 0.000 1.010 221 E HN 0.024 nan 8.360 nan 0.000 0.509 225 S N 1.223 116.980 115.700 0.095 0.000 2.372 225 S HA -0.171 4.299 4.470 0.000 0.000 0.227 225 S C 1.803 176.509 174.600 0.178 0.000 1.044 225 S CA 1.520 59.790 58.200 0.117 0.000 1.050 225 S CB -0.016 63.241 63.200 0.095 0.000 0.901 225 S HN 0.416 nan 8.310 nan 0.000 0.447 226 K N 0.356 120.844 120.400 0.147 0.000 2.417 226 K HA 0.160 4.480 4.320 0.000 0.000 0.196 226 K C 0.133 176.839 176.600 0.177 0.000 1.023 226 K CA 0.095 56.505 56.287 0.205 0.000 1.122 226 K CB 0.289 32.862 32.500 0.121 0.000 0.850 226 K HN 0.191 nan 8.250 nan 0.000 0.521 227 R N 0.088 120.630 120.500 0.070 0.000 2.407 227 R HA 0.201 4.541 4.340 0.000 0.000 0.303 227 R C 0.644 176.805 176.300 -0.232 0.000 0.981 227 R CA -0.246 55.859 56.100 0.009 0.000 0.905 227 R CB 1.472 31.843 30.300 0.119 0.000 1.099 227 R HN -0.081 nan 8.270 nan 0.000 0.459 228 S N 0.372 115.958 115.700 -0.189 0.000 2.436 228 S HA -0.055 4.415 4.470 0.000 0.000 0.228 228 S C 0.645 175.137 174.600 -0.179 0.000 1.014 228 S CA 0.974 59.004 58.200 -0.282 0.000 0.950 228 S CB 0.092 63.270 63.200 -0.036 0.000 0.784 228 S HN 0.801 nan 8.310 nan 0.000 0.504 229 S N -0.493 115.173 115.700 -0.056 0.000 2.757 229 S HA 0.738 5.208 4.470 0.000 0.000 0.285 229 S C -1.686 173.001 174.600 0.145 0.000 1.196 229 S CA -0.903 57.306 58.200 0.015 0.000 0.856 229 S CB 1.355 64.587 63.200 0.053 0.000 1.212 229 S HN 0.139 nan 8.310 nan 0.000 0.516 230 F N 0.372 120.252 119.950 -0.116 0.000 2.596 230 F HA 0.752 5.279 4.527 0.000 0.000 0.311 230 F C -1.931 173.640 175.800 -0.382 0.000 1.116 230 F CA -0.552 57.310 58.000 -0.229 0.000 0.957 230 F CB 1.828 40.592 39.000 -0.394 0.000 1.250 230 F HN 0.621 nan 8.300 nan 0.000 0.444 231 V N 4.841 123.940 119.914 -1.359 0.000 2.709 231 V HA 0.536 4.656 4.120 0.000 0.000 0.308 231 V C -1.181 173.984 176.094 -1.548 0.000 1.062 231 V CA -0.903 60.611 62.300 -1.309 0.000 0.901 231 V CB 1.735 32.934 31.823 -1.040 0.000 1.003 231 V HN 1.009 nan 8.190 nan 0.000 0.425 232 C N 5.416 123.942 119.300 -1.290 0.000 2.431 232 C HA 0.822 5.282 4.460 0.000 0.000 0.321 232 C C -0.704 173.983 174.990 -0.505 0.000 1.202 232 C CA -0.178 58.329 59.018 -0.852 0.000 1.398 232 C CB 0.789 28.084 27.740 -0.742 0.000 2.047 232 C HN 0.723 nan 8.230 nan 0.000 0.465 233 V N 7.650 127.340 119.914 -0.374 0.000 2.378 233 V HA 0.455 4.575 4.120 0.000 0.000 0.288 233 V C -0.235 175.789 176.094 -0.116 0.000 1.016 233 V CA -0.287 61.864 62.300 -0.248 0.000 0.840 233 V CB 1.436 33.073 31.823 -0.310 0.000 0.994 233 V HN 0.769 nan 8.190 nan 0.000 0.431 234 L N 6.455 127.654 121.223 -0.041 0.000 2.296 234 L HA 0.614 4.954 4.340 0.000 0.000 0.286 234 L C -0.737 176.140 176.870 0.012 0.000 1.023 234 L CA -0.396 54.452 54.840 0.012 0.000 0.812 234 L CB 1.402 43.499 42.059 0.063 0.000 1.223 234 L HN 0.448 nan 8.230 nan 0.000 0.421 235 L N 3.536 124.769 121.223 0.018 0.000 2.377 235 L HA 0.679 5.019 4.340 0.000 0.000 0.270 235 L C -0.188 176.712 176.870 0.050 0.000 0.991 235 L CA -0.032 54.818 54.840 0.015 0.000 0.851 235 L CB 1.550 43.606 42.059 -0.005 0.000 1.218 235 L HN 0.684 nan 8.230 nan 0.000 0.420 236 S N 0.402 116.135 115.700 0.055 0.000 2.669 236 S HA 0.437 4.907 4.470 0.000 0.000 0.266 236 S C -1.197 173.398 174.600 -0.008 0.000 1.149 236 S CA -0.739 57.528 58.200 0.112 0.000 0.842 236 S CB 1.125 64.485 63.200 0.266 0.000 1.160 236 S HN 0.588 nan 8.310 nan 0.000 0.487 237 H N 0.097 119.202 119.070 0.059 0.000 2.597 237 H HA 0.650 5.206 4.556 0.000 0.000 0.370 237 H C 0.721 176.137 175.328 0.146 0.000 1.281 237 H CA 0.835 56.805 56.048 -0.131 0.000 1.422 237 H CB 0.887 30.241 29.762 -0.680 0.000 1.524 237 H HN 1.008 nan 8.280 nan 0.000 0.607 238 G N -0.493 108.470 108.800 0.272 0.000 2.349 238 G HA2 0.419 4.379 3.960 0.000 0.000 0.294 238 G HA3 0.419 4.379 3.960 0.000 0.000 0.294 238 G C -1.526 173.490 174.900 0.193 0.000 1.380 238 G CA -0.785 44.505 45.100 0.317 0.000 0.811 238 G HN 0.643 nan 8.290 nan 0.000 0.519 239 E N -0.949 119.343 120.200 0.154 0.000 2.456 239 E HA 0.502 4.852 4.350 0.000 0.000 0.278 239 E C -1.240 175.393 176.600 0.056 0.000 1.034 239 E CA -1.124 55.330 56.400 0.090 0.000 0.846 239 E CB 1.105 30.861 29.700 0.093 0.000 1.460 239 E HN 0.303 nan 8.360 nan 0.000 0.463 240 E N 0.599 120.820 120.200 0.034 0.000 3.288 240 E HA 0.141 4.491 4.350 0.000 0.000 0.237 240 E C 0.906 177.511 176.600 0.008 0.000 0.958 240 E CA 1.851 58.261 56.400 0.017 0.000 0.947 240 E CB -0.689 29.016 29.700 0.009 0.000 0.896 240 E HN 0.854 nan 8.360 nan 0.000 0.566 241 G N 2.689 111.491 108.800 0.003 0.000 2.166 241 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 241 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 241 G C 0.219 175.109 174.900 -0.016 0.000 0.986 241 G CA 0.286 45.379 45.100 -0.013 0.000 0.683 241 G HN 0.488 nan 8.290 nan 0.000 0.527 242 I N -0.037 120.535 120.570 0.004 0.000 2.689 242 I HA 0.714 4.884 4.170 0.000 0.000 0.299 242 I C -0.128 176.017 176.117 0.046 0.000 1.059 242 I CA -1.188 60.105 61.300 -0.013 0.000 1.055 242 I CB 2.278 40.249 38.000 -0.047 0.000 1.243 242 I HN 0.099 nan 8.210 nan 0.000 0.425 243 I N 3.469 124.054 120.570 0.026 0.000 2.730 243 I HA 0.476 4.646 4.170 0.000 0.000 0.298 243 I C -1.596 174.592 176.117 0.118 0.000 1.089 243 I CA -0.556 60.824 61.300 0.133 0.000 1.041 243 I CB 2.381 40.447 38.000 0.110 0.000 1.235 243 I HN 0.335 nan 8.210 nan 0.000 0.423 244 F N 3.686 123.718 119.950 0.137 0.000 2.422 244 F HA 0.626 5.153 4.527 -0.000 0.000 0.333 244 F C 0.900 176.857 175.800 0.260 0.000 1.095 244 F CA -0.168 57.951 58.000 0.198 0.000 1.038 244 F CB 1.900 41.045 39.000 0.242 0.000 1.156 244 F HN 0.398 nan 8.300 nan 0.000 0.483 245 G N 0.095 109.100 108.800 0.342 0.000 2.434 245 G HA2 0.374 4.334 3.960 0.000 0.000 0.330 245 G HA3 0.374 4.334 3.960 0.000 0.000 0.330 245 G C 0.765 175.851 174.900 0.310 0.000 1.155 245 G CA -0.159 45.075 45.100 0.224 0.000 0.917 245 G HN 0.751 nan 8.290 nan 0.000 0.493 246 T N -1.552 113.059 114.554 0.094 0.000 2.848 246 T HA -0.175 4.175 4.350 0.000 0.000 0.269 246 T C 0.870 175.613 174.700 0.071 0.000 1.081 246 T CA 1.543 63.658 62.100 0.024 0.000 1.125 246 T CB -0.802 68.042 68.868 -0.040 0.000 0.848 246 T HN 0.766 nan 8.240 nan 0.000 0.503 255 P HA 0.593 nan 4.420 nan 0.000 0.276 255 P C -0.742 176.346 177.300 -0.352 0.000 1.244 255 P CA -0.379 62.196 63.100 -0.876 0.000 0.801 255 P CB 2.014 33.154 31.700 -0.933 0.000 1.006 256 V N 0.388 120.153 119.914 -0.249 0.000 3.012 256 V HA 0.241 4.361 4.120 0.000 0.000 0.307 256 V C -0.580 175.461 176.094 -0.089 0.000 1.166 256 V CA -0.752 61.479 62.300 -0.114 0.000 0.974 256 V CB 2.061 33.860 31.823 -0.039 0.000 1.040 256 V HN 0.399 nan 8.190 nan 0.000 0.428 257 D N 1.957 122.316 120.400 -0.069 0.000 2.348 257 D HA 0.310 4.950 4.640 0.000 0.000 0.253 257 D C 1.103 177.373 176.300 -0.050 0.000 1.161 257 D CA 0.006 53.968 54.000 -0.063 0.000 0.876 257 D CB 1.741 42.500 40.800 -0.067 0.000 1.160 257 D HN 0.479 nan 8.370 nan 0.000 0.459 258 L N 2.572 123.766 121.223 -0.049 0.000 2.043 258 L HA -0.284 4.056 4.340 0.000 0.000 0.212 258 L C 2.165 178.976 176.870 -0.099 0.000 1.075 258 L CA 1.410 56.215 54.840 -0.058 0.000 0.752 258 L CB -0.052 41.968 42.059 -0.066 0.000 0.891 258 L HN 0.298 nan 8.230 nan 0.000 0.432 259 K N 0.656 120.995 120.400 -0.103 0.000 2.074 259 K HA -0.280 4.040 4.320 0.000 0.000 0.209 259 K C 2.043 178.559 176.600 -0.141 0.000 1.048 259 K CA 1.879 58.092 56.287 -0.123 0.000 0.926 259 K CB -0.226 32.213 32.500 -0.102 0.000 0.713 259 K HN 0.168 nan 8.250 nan 0.000 0.444 260 K N 0.129 120.455 120.400 -0.124 0.000 2.063 260 K HA -0.119 4.201 4.320 0.000 0.000 0.208 260 K C 2.000 178.503 176.600 -0.163 0.000 1.048 260 K CA 1.715 57.897 56.287 -0.175 0.000 0.928 260 K CB -0.180 32.259 32.500 -0.102 0.000 0.713 260 K HN 0.182 nan 8.250 nan 0.000 0.442 261 I N 0.486 121.066 120.570 0.017 0.000 2.202 261 I HA -0.247 3.923 4.170 0.000 0.000 0.242 261 I C 2.347 178.614 176.117 0.250 0.000 1.091 261 I CA 1.379 62.818 61.300 0.231 0.000 1.368 261 I CB -0.461 37.660 38.000 0.203 0.000 1.058 261 I HN 0.279 nan 8.210 nan 0.000 0.410 262 T N 0.800 115.334 114.554 -0.032 0.000 2.720 262 T HA -0.154 4.196 4.350 0.000 0.000 0.268 262 T C 1.699 176.425 174.700 0.044 0.000 1.037 262 T CA 1.479 63.479 62.100 -0.166 0.000 1.144 262 T CB -0.273 68.354 68.868 -0.402 0.000 0.864 262 T HN 0.269 nan 8.240 nan 0.000 0.444 263 N N 0.807 119.446 118.700 -0.102 0.000 2.192 263 N HA -0.059 4.681 4.740 0.000 0.000 0.188 263 N C 1.466 176.909 175.510 -0.110 0.000 1.013 263 N CA 0.955 53.917 53.050 -0.146 0.000 0.863 263 N CB -0.615 37.703 38.487 -0.281 0.000 0.990 263 N HN 0.486 nan 8.380 nan 0.000 0.430 264 F N -0.589 119.375 119.950 0.023 0.000 2.307 264 F HA -0.129 4.398 4.527 -0.000 0.000 0.301 264 F C 1.013 176.571 175.800 -0.403 0.000 1.076 264 F CA 0.632 58.512 58.000 -0.200 0.000 1.383 264 F CB -0.186 38.630 39.000 -0.306 0.000 1.055 264 F HN -0.011 nan 8.300 nan 0.000 0.526 265 F N -0.555 119.490 119.950 0.159 0.000 2.639 265 F HA 0.238 4.765 4.527 0.000 0.000 0.302 265 F C 0.960 176.792 175.800 0.054 0.000 1.097 265 F CA -0.663 57.385 58.000 0.079 0.000 1.294 265 F CB -0.456 38.614 39.000 0.118 0.000 1.027 265 F HN -0.407 nan 8.300 nan 0.000 0.550 266 R N 0.291 120.878 120.500 0.146 0.000 2.638 266 R HA 0.054 4.394 4.340 0.000 0.000 0.268 266 R C 1.844 178.189 176.300 0.074 0.000 1.006 266 R CA 0.617 56.769 56.100 0.087 0.000 1.088 266 R CB 0.204 30.520 30.300 0.027 0.000 0.950 266 R HN 0.374 nan 8.270 nan 0.000 0.419 267 G N 1.905 110.749 108.800 0.074 0.000 2.549 267 G HA2 -0.321 3.639 3.960 0.000 0.000 0.222 267 G HA3 -0.321 3.639 3.960 0.000 0.000 0.222 267 G C 0.643 175.569 174.900 0.044 0.000 1.100 267 G CA 1.363 46.501 45.100 0.064 0.000 0.739 267 G HN 0.839 nan 8.290 nan 0.000 0.577 268 D N -1.278 119.140 120.400 0.031 0.000 2.407 268 D HA 0.120 4.760 4.640 0.000 0.000 0.208 268 D C 2.041 178.347 176.300 0.011 0.000 1.083 268 D CA -0.083 53.929 54.000 0.020 0.000 0.844 268 D CB -0.134 40.674 40.800 0.013 0.000 0.967 268 D HN 0.233 nan 8.370 nan 0.000 0.506 269 R N -0.816 119.688 120.500 0.008 0.000 2.365 269 R HA 0.305 4.645 4.340 0.000 0.000 0.223 269 R C -0.143 176.141 176.300 -0.027 0.000 0.899 269 R CA 0.163 56.259 56.100 -0.006 0.000 1.059 269 R CB 0.661 30.956 30.300 -0.008 0.000 1.086 269 R HN 0.198 nan 8.270 nan 0.000 0.522 270 C N 0.630 119.921 119.300 -0.014 0.000 3.421 270 C HA 0.338 4.798 4.460 0.000 0.000 0.194 270 C C 1.128 176.132 174.990 0.024 0.000 1.418 270 C CA -0.812 58.192 59.018 -0.024 0.000 1.226 270 C CB -0.575 27.115 27.740 -0.084 0.000 1.875 270 C HN 0.489 nan 8.230 nan 0.000 0.561 271 R N 0.671 121.187 120.500 0.028 0.000 2.174 271 R HA -0.165 4.175 4.340 0.000 0.000 0.253 271 R C 2.336 178.670 176.300 0.056 0.000 1.165 271 R CA 1.831 57.955 56.100 0.041 0.000 0.984 271 R CB -0.265 30.055 30.300 0.034 0.000 0.873 271 R HN 0.644 nan 8.270 nan 0.000 0.456 272 S N 0.393 116.135 115.700 0.070 0.000 2.440 272 S HA -0.037 4.433 4.470 0.000 0.000 0.238 272 S C 1.553 176.205 174.600 0.086 0.000 1.010 272 S CA 0.935 59.194 58.200 0.100 0.000 0.972 272 S CB 0.095 63.388 63.200 0.154 0.000 0.774 272 S HN 0.274 nan 8.310 nan 0.000 0.501 273 L N 0.599 121.852 121.223 0.050 0.000 2.693 273 L HA 0.196 4.536 4.340 0.000 0.000 0.235 273 L C 0.474 177.367 176.870 0.038 0.000 1.127 273 L CA -0.155 54.687 54.840 0.004 0.000 0.914 273 L CB -0.015 42.012 42.059 -0.054 0.000 1.193 273 L HN 0.088 nan 8.230 nan 0.000 0.502 274 T N 0.684 115.273 114.554 0.058 0.000 2.923 274 T HA 0.156 4.506 4.350 0.000 0.000 0.304 274 T C 1.294 176.049 174.700 0.092 0.000 1.044 274 T CA 1.177 63.322 62.100 0.075 0.000 1.141 274 T CB 0.700 69.609 68.868 0.068 0.000 1.023 274 T HN 0.594 nan 8.240 nan 0.000 0.533 275 G N 2.681 111.552 108.800 0.119 0.000 2.189 275 G HA2 -0.270 3.690 3.960 0.000 0.000 0.267 275 G HA3 -0.270 3.690 3.960 0.000 0.000 0.267 275 G C 0.059 175.103 174.900 0.240 0.000 0.975 275 G CA 0.431 45.629 45.100 0.164 0.000 0.644 275 G HN 0.687 nan 8.290 nan 0.000 0.537 276 K N 1.371 121.859 120.400 0.145 0.000 2.156 276 K HA 0.510 4.830 4.320 0.000 0.000 0.254 276 K C -2.466 174.103 176.600 -0.052 0.000 0.950 276 K CA -2.030 54.296 56.287 0.064 0.000 0.849 276 K CB 2.254 34.721 32.500 -0.055 0.000 1.100 276 K HN 0.024 nan 8.250 nan 0.000 0.434 277 P HA 0.054 nan 4.420 nan 0.000 0.271 277 P C -1.309 175.884 177.300 -0.177 0.000 1.226 277 P CA -0.090 62.744 63.100 -0.443 0.000 0.765 277 P CB 0.534 31.706 31.700 -0.880 0.000 0.835 278 K N 3.930 124.290 120.400 -0.068 0.000 2.367 278 K HA 0.461 4.781 4.320 0.000 0.000 0.263 278 K C -0.290 176.267 176.600 -0.073 0.000 1.000 278 K CA -0.545 55.731 56.287 -0.019 0.000 0.891 278 K CB 1.151 33.743 32.500 0.153 0.000 1.117 278 K HN 0.440 nan 8.250 nan 0.000 0.443 279 L N 4.148 125.185 121.223 -0.309 0.000 2.296 279 L HA 0.521 4.861 4.340 0.000 0.000 0.286 279 L C -0.797 175.757 176.870 -0.527 0.000 1.023 279 L CA -0.834 53.841 54.840 -0.274 0.000 0.812 279 L CB 0.506 42.416 42.059 -0.247 0.000 1.223 279 L HN 0.420 nan 8.230 nan 0.000 0.421 280 F N 3.718 123.562 119.950 -0.177 0.000 2.449 280 F HA 0.521 5.048 4.527 0.000 0.000 0.342 280 F C 0.136 175.853 175.800 -0.138 0.000 1.127 280 F CA -0.462 57.431 58.000 -0.179 0.000 0.975 280 F CB 1.585 40.519 39.000 -0.111 0.000 1.146 280 F HN 0.231 nan 8.300 nan 0.000 0.444 281 I N 5.351 125.895 120.570 -0.044 0.000 2.330 281 I HA 0.377 4.547 4.170 0.000 0.000 0.289 281 I C -0.843 175.268 176.117 -0.009 0.000 1.001 281 I CA -0.511 60.764 61.300 -0.042 0.000 1.193 281 I CB 1.174 39.103 38.000 -0.117 0.000 1.345 281 I HN 0.381 nan 8.210 nan 0.000 0.461 282 I N 6.181 126.763 120.570 0.020 0.000 2.354 282 I HA 0.198 4.368 4.170 0.000 0.000 0.286 282 I C -0.078 176.049 176.117 0.018 0.000 1.007 282 I CA -0.431 60.885 61.300 0.027 0.000 1.167 282 I CB 1.436 39.460 38.000 0.041 0.000 1.320 282 I HN 0.447 nan 8.210 nan 0.000 0.458 283 Q N 6.519 126.326 119.800 0.012 0.000 2.509 283 Q HA 0.820 5.160 4.340 0.000 0.000 0.230 283 Q C -1.218 174.791 176.000 0.015 0.000 1.089 283 Q CA -0.341 55.467 55.803 0.009 0.000 0.901 283 Q CB 0.969 29.706 28.738 -0.002 0.000 1.208 283 Q HN 0.753 nan 8.270 nan 0.000 0.529 284 A N 1.859 124.693 122.820 0.025 0.000 2.608 284 A HA 0.865 5.185 4.320 0.000 0.000 0.292 284 A C -1.235 176.374 177.584 0.041 0.000 1.066 284 A CA -0.381 51.679 52.037 0.037 0.000 0.676 284 A CB 0.603 19.644 19.000 0.069 0.000 1.277 284 A HN 0.759 nan 8.150 nan 0.000 0.413 285 A N 0.157 123.007 122.820 0.050 0.000 2.386 285 A HA 0.634 4.954 4.320 0.000 0.000 0.248 285 A C 0.518 178.133 177.584 0.052 0.000 1.082 285 A CA -0.107 51.956 52.037 0.044 0.000 0.789 285 A CB 0.101 19.125 19.000 0.041 0.000 1.025 285 A HN 0.756 nan 8.150 nan 0.000 0.490 286 R N 0.762 121.284 120.500 0.037 0.000 2.690 286 R HA 0.437 4.777 4.340 0.000 0.000 0.419 286 R C 0.381 176.697 176.300 0.027 0.000 1.090 286 R CA 0.401 56.522 56.100 0.034 0.000 1.064 286 R CB 0.666 30.980 30.300 0.024 0.000 1.391 286 R HN 1.258 nan 8.270 nan 0.000 0.586 287 G N -0.129 108.688 108.800 0.028 0.000 2.340 287 G HA2 -0.141 3.819 3.960 0.000 0.000 0.282 287 G HA3 -0.141 3.819 3.960 0.000 0.000 0.282 287 G C 0.049 174.956 174.900 0.011 0.000 1.312 287 G CA -0.141 44.970 45.100 0.018 0.000 0.942 287 G HN 0.005 nan 8.290 nan 0.000 0.495 288 T N -1.961 112.596 114.554 0.004 0.000 3.145 288 T HA 0.413 4.763 4.350 0.000 0.000 0.281 288 T C 0.257 174.956 174.700 -0.002 0.000 1.003 288 T CA 0.172 62.271 62.100 -0.002 0.000 0.901 288 T CB 0.651 69.514 68.868 -0.008 0.000 1.112 288 T HN 0.418 nan 8.240 nan 0.000 0.535 289 E N 1.542 121.743 120.200 0.001 0.000 2.404 289 E HA 0.374 4.724 4.350 0.000 0.000 0.261 289 E C -0.420 176.181 176.600 0.001 0.000 1.074 289 E CA -0.077 56.323 56.400 0.001 0.000 0.917 289 E CB 0.887 30.588 29.700 0.002 0.000 0.965 289 E HN 0.510 nan 8.360 nan 0.000 0.433 290 L N 1.966 123.189 121.223 0.000 0.000 2.386 290 L HA 0.271 4.611 4.340 0.000 0.000 0.271 290 L C 0.164 177.034 176.870 0.001 0.000 0.993 290 L CA -0.853 53.987 54.840 0.000 0.000 0.819 290 L CB 1.926 43.985 42.059 -0.001 0.000 1.294 290 L HN 0.302 nan 8.230 nan 0.000 0.414 291 D N 1.609 122.010 120.400 0.001 0.000 2.316 291 D HA 0.077 4.717 4.640 0.000 0.000 0.245 291 D C 0.926 177.227 176.300 0.001 0.000 1.171 291 D CA -0.346 53.655 54.000 0.002 0.000 0.856 291 D CB 1.589 42.391 40.800 0.002 0.000 1.090 291 D HN 0.772 nan 8.370 nan 0.000 0.476 292 C N 2.776 122.077 119.300 0.001 0.000 2.481 292 C HA 0.430 4.890 4.460 0.000 0.000 0.275 292 C C 1.290 176.280 174.990 0.001 0.000 1.419 292 C CA 0.306 59.325 59.018 0.000 0.000 1.773 292 C CB -1.309 26.431 27.740 0.000 0.000 1.862 292 C HN 0.774 nan 8.230 nan 0.000 0.530 293 G N 0.516 109.316 108.800 0.001 0.000 2.829 293 G HA2 0.085 4.045 3.960 0.000 0.000 0.628 293 G HA3 0.085 4.045 3.960 0.000 0.000 0.628 293 G C -1.221 173.680 174.900 0.001 0.000 1.412 293 G CA 0.043 45.144 45.100 0.001 0.000 0.864 293 G HN 1.268 nan 8.290 nan 0.000 0.544 294 I N -0.246 120.325 120.570 0.001 0.000 2.722 294 I HA 0.546 4.716 4.170 0.000 0.000 0.295 294 I C 0.118 176.235 176.117 0.001 0.000 1.161 294 I CA -1.178 60.123 61.300 0.001 0.000 1.032 294 I CB 1.852 39.853 38.000 0.001 0.000 1.244 294 I HN 0.734 nan 8.210 nan 0.000 0.421 295 E N 3.404 123.604 120.200 0.001 0.000 2.383 295 E HA 0.329 4.679 4.350 0.000 0.000 0.264 295 E C -0.598 176.003 176.600 0.001 0.000 1.050 295 E CA -0.054 56.346 56.400 0.001 0.000 0.896 295 E CB 0.654 30.354 29.700 0.001 0.000 0.982 295 E HN 0.640 nan 8.360 nan 0.000 0.424 296 T N 0.158 114.713 114.554 0.001 0.000 2.770 296 T HA 0.184 4.534 4.350 0.000 0.000 0.283 296 T C -0.080 174.620 174.700 0.001 0.000 0.988 296 T CA -1.320 60.780 62.100 0.001 0.000 0.957 296 T CB 0.951 69.819 68.868 0.001 0.000 0.930 296 T HN 0.324 nan 8.240 nan 0.000 0.443 297 D N 0.000 120.401 120.400 0.001 0.000 6.856 297 D HA 0.000 4.640 4.640 0.000 0.000 0.175 297 D CA 0.000 54.001 54.000 0.001 0.000 0.868 297 D CB 0.000 40.800 40.800 0.001 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683