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 1scz_1_A DATA FIRST_RESID 172 DATA SEQUENCE ARSEKRVPMT RLRKRVAERL LEAKNSTAML TTFNEVNMKP IMDLRKQYGE DATA SEQUENCE AFEKRHGIRL GFMSFYVKAV VEALKRYPEV NASIDGDDVV YHNYFDVSMA DATA SEQUENCE VSTPRGLVTP VLRDVDTLGM ADIEKKIKEL AVKGRDGKLT VEDLTGGNFT DATA SEQUENCE ITNGGVFGSL MSTPIINPPQ SAILGMHAIK DRPMAVNGQV EILPMMYLAL DATA SEQUENCE SYDHRLIDGR ESVGFLVTIK ELLEDPTRLL LDV 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 172 A HA 0.000 nan 4.320 nan 0.000 0.244 172 A C 0.000 177.582 177.584 -0.003 0.000 1.274 172 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 172 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 173 R N 2.259 122.757 120.500 -0.003 0.000 2.585 173 R HA 0.158 4.498 4.340 0.000 0.000 0.275 173 R C 1.273 177.571 176.300 -0.003 0.000 1.018 173 R CA 0.725 56.823 56.100 -0.003 0.000 1.072 173 R CB 0.104 30.402 30.300 -0.003 0.000 0.953 173 R HN 0.757 nan 8.270 nan 0.000 0.419 174 S N 0.715 116.413 115.700 -0.004 0.000 2.603 174 S HA -0.025 4.445 4.470 0.000 0.000 0.229 174 S C 0.192 174.789 174.600 -0.004 0.000 0.972 174 S CA 0.449 58.647 58.200 -0.004 0.000 0.935 174 S CB 0.131 63.329 63.200 -0.004 0.000 0.769 174 S HN 0.619 nan 8.310 nan 0.000 0.536 175 E N 0.224 120.421 120.200 -0.004 0.000 2.343 175 E HA 0.424 4.774 4.350 0.000 0.000 0.278 175 E C -1.441 175.156 176.600 -0.005 0.000 0.910 175 E CA -0.608 55.789 56.400 -0.005 0.000 0.757 175 E CB 1.994 31.691 29.700 -0.005 0.000 1.218 175 E HN 0.135 nan 8.360 nan 0.000 0.435 176 K N 2.824 123.221 120.400 -0.005 0.000 2.483 176 K HA 0.333 4.653 4.320 0.000 0.000 0.256 176 K C -0.958 175.639 176.600 -0.005 0.000 0.961 176 K CA -0.562 55.722 56.287 -0.005 0.000 0.873 176 K CB 1.237 33.734 32.500 -0.005 0.000 1.107 176 K HN 0.361 nan 8.250 nan 0.000 0.432 177 R N 3.617 124.114 120.500 -0.005 0.000 2.207 177 R HA 0.237 4.578 4.340 0.000 0.000 0.334 177 R C -0.687 175.610 176.300 -0.005 0.000 1.013 177 R CA -0.517 55.580 56.100 -0.005 0.000 0.858 177 R CB 0.974 31.271 30.300 -0.005 0.000 1.094 177 R HN 0.444 nan 8.270 nan 0.000 0.457 178 V N 2.993 122.904 119.914 -0.005 0.000 2.378 178 V HA 0.535 4.655 4.120 0.000 0.000 0.288 178 V C -2.247 173.844 176.094 -0.005 0.000 1.016 178 V CA -2.221 60.076 62.300 -0.005 0.000 0.840 178 V CB 1.066 32.886 31.823 -0.006 0.000 0.994 178 V HN 0.660 nan 8.190 nan 0.000 0.431 179 P HA 0.360 nan 4.420 nan 0.000 0.268 179 P C -0.216 177.082 177.300 -0.005 0.000 1.205 179 P CA -0.014 63.084 63.100 -0.004 0.000 0.771 179 P CB 0.416 32.114 31.700 -0.004 0.000 0.858 180 M N 1.489 121.086 119.600 -0.005 0.000 2.211 180 M HA 0.158 4.638 4.480 0.000 0.000 0.356 180 M C 1.002 177.300 176.300 -0.004 0.000 1.216 180 M CA -0.399 54.898 55.300 -0.005 0.000 1.134 180 M CB 0.759 33.356 32.600 -0.006 0.000 1.564 180 M HN 0.454 nan 8.290 nan 0.000 0.463 181 T N -0.052 114.500 114.554 -0.004 0.000 2.795 181 T HA 0.153 4.503 4.350 0.000 0.000 0.314 181 T C 1.079 175.777 174.700 -0.003 0.000 1.069 181 T CA -0.338 61.760 62.100 -0.003 0.000 1.071 181 T CB 0.685 69.552 68.868 -0.003 0.000 0.988 181 T HN 0.732 nan 8.240 nan 0.000 0.543 182 R N 0.355 120.853 120.500 -0.002 0.000 2.115 182 R HA 0.052 4.392 4.340 0.000 0.000 0.230 182 R C 2.400 178.698 176.300 -0.002 0.000 1.111 182 R CA 0.709 56.808 56.100 -0.002 0.000 0.976 182 R CB -0.687 29.612 30.300 -0.002 0.000 0.870 182 R HN 0.581 nan 8.270 nan 0.000 0.445 183 L N 1.125 122.347 121.223 -0.002 0.000 1.988 183 L HA -0.138 4.202 4.340 0.000 0.000 0.207 183 L C 2.781 179.649 176.870 -0.003 0.000 1.071 183 L CA 1.392 56.231 54.840 -0.002 0.000 0.744 183 L CB -0.284 41.775 42.059 -0.001 0.000 0.893 183 L HN 0.143 nan 8.230 nan 0.000 0.433 184 R N -0.115 120.383 120.500 -0.003 0.000 2.200 184 R HA -0.189 4.151 4.340 0.000 0.000 0.234 184 R C 2.184 178.481 176.300 -0.005 0.000 1.127 184 R CA 0.946 57.043 56.100 -0.005 0.000 0.989 184 R CB 0.033 30.330 30.300 -0.005 0.000 0.869 184 R HN 0.270 nan 8.270 nan 0.000 0.459 185 K N 1.090 121.487 120.400 -0.005 0.000 2.002 185 K HA -0.146 4.174 4.320 0.000 0.000 0.209 185 K C 1.380 177.977 176.600 -0.005 0.000 1.048 185 K CA 1.566 57.850 56.287 -0.005 0.000 0.930 185 K CB -0.083 32.414 32.500 -0.004 0.000 0.714 185 K HN 0.391 nan 8.250 nan 0.000 0.438 186 R N 0.464 120.961 120.500 -0.004 0.000 2.978 186 R HA 0.186 4.526 4.340 0.000 0.000 0.298 186 R C 0.930 177.227 176.300 -0.005 0.000 1.296 186 R CA -0.085 56.013 56.100 -0.004 0.000 1.181 186 R CB 0.234 30.532 30.300 -0.003 0.000 1.348 186 R HN -0.145 nan 8.270 nan 0.000 0.585 187 V N -0.479 119.432 119.914 -0.006 0.000 3.250 187 V HA 0.145 4.265 4.120 0.000 0.000 0.240 187 V C 1.962 178.051 176.094 -0.008 0.000 1.275 187 V CA 1.281 63.578 62.300 -0.006 0.000 1.206 187 V CB 0.843 32.663 31.823 -0.006 0.000 0.976 187 V HN 0.486 nan 8.190 nan 0.000 0.467 188 A N -0.293 122.522 122.820 -0.009 0.000 2.021 188 A HA -0.015 4.305 4.320 0.000 0.000 0.216 188 A C 1.519 179.098 177.584 -0.010 0.000 1.163 188 A CA 0.861 52.892 52.037 -0.010 0.000 0.676 188 A CB -0.189 18.805 19.000 -0.010 0.000 0.818 188 A HN 0.566 nan 8.150 nan 0.000 0.453 189 E N -0.519 119.676 120.200 -0.008 0.000 2.304 189 E HA 0.167 4.517 4.350 0.000 0.000 0.212 189 E C 0.804 177.399 176.600 -0.008 0.000 1.185 189 E CA -0.190 56.205 56.400 -0.008 0.000 1.326 189 E CB 0.209 29.905 29.700 -0.007 0.000 1.283 189 E HN 0.437 nan 8.360 nan 0.000 0.440 190 R N -0.504 119.990 120.500 -0.009 0.000 3.059 190 R HA 0.084 4.424 4.340 0.000 0.000 0.161 190 R C 2.275 178.568 176.300 -0.012 0.000 0.758 190 R CA 0.189 56.283 56.100 -0.009 0.000 1.064 190 R CB -0.262 30.034 30.300 -0.008 0.000 1.538 190 R HN 0.141 nan 8.270 nan 0.000 0.574 191 L N 0.407 121.622 121.223 -0.013 0.000 2.265 191 L HA 0.006 4.347 4.340 0.000 0.000 0.215 191 L C 1.997 178.856 176.870 -0.018 0.000 1.117 191 L CA 1.243 56.073 54.840 -0.016 0.000 0.782 191 L CB -0.383 41.666 42.059 -0.017 0.000 0.914 191 L HN 0.042 nan 8.230 nan 0.000 0.441 192 L N 0.278 121.492 121.223 -0.015 0.000 2.131 192 L HA -0.047 4.293 4.340 0.000 0.000 0.206 192 L C 2.495 179.356 176.870 -0.015 0.000 1.087 192 L CA 1.630 56.461 54.840 -0.016 0.000 0.767 192 L CB -0.462 41.589 42.059 -0.013 0.000 0.917 192 L HN 0.369 nan 8.230 nan 0.000 0.441 193 E N -0.219 119.973 120.200 -0.013 0.000 2.046 193 E HA -0.105 4.245 4.350 0.000 0.000 0.190 193 E C 2.121 178.712 176.600 -0.014 0.000 0.982 193 E CA 1.460 57.853 56.400 -0.012 0.000 0.800 193 E CB -0.263 29.431 29.700 -0.010 0.000 0.756 193 E HN 0.472 nan 8.360 nan 0.000 0.449 194 A N 1.091 123.902 122.820 -0.015 0.000 1.898 194 A HA -0.137 4.183 4.320 0.000 0.000 0.216 194 A C 2.146 179.716 177.584 -0.023 0.000 1.181 194 A CA 1.596 53.622 52.037 -0.018 0.000 0.620 194 A CB -0.569 18.420 19.000 -0.018 0.000 0.819 194 A HN 0.132 nan 8.150 nan 0.000 0.442 195 K N 0.106 120.492 120.400 -0.025 0.000 2.209 195 K HA -0.122 4.198 4.320 0.000 0.000 0.204 195 K C 0.636 177.219 176.600 -0.029 0.000 1.048 195 K CA 1.292 57.561 56.287 -0.030 0.000 0.940 195 K CB -0.248 32.234 32.500 -0.029 0.000 0.729 195 K HN 0.440 nan 8.250 nan 0.000 0.451 196 N N -0.145 118.542 118.700 -0.023 0.000 2.353 196 N HA -0.042 4.698 4.740 0.000 0.000 0.185 196 N C 1.154 176.653 175.510 -0.019 0.000 1.098 196 N CA 0.300 53.338 53.050 -0.021 0.000 0.872 196 N CB 0.595 39.072 38.487 -0.017 0.000 0.970 196 N HN 0.065 nan 8.380 nan 0.000 0.467 197 S N -0.073 115.616 115.700 -0.019 0.000 2.535 197 S HA 0.053 4.523 4.470 0.000 0.000 0.214 197 S C 0.606 175.195 174.600 -0.019 0.000 0.980 197 S CA -0.079 58.111 58.200 -0.017 0.000 0.907 197 S CB 0.061 63.252 63.200 -0.015 0.000 0.790 197 S HN 0.424 nan 8.310 nan 0.000 0.510 198 T N -1.049 113.491 114.554 -0.025 0.000 2.930 198 T HA 0.779 5.129 4.350 0.000 0.000 0.290 198 T C -0.480 174.199 174.700 -0.034 0.000 1.052 198 T CA -0.603 61.480 62.100 -0.028 0.000 1.017 198 T CB 1.780 70.627 68.868 -0.035 0.000 1.137 198 T HN 0.102 nan 8.240 nan 0.000 0.511 199 A N 2.790 125.592 122.820 -0.030 0.000 3.079 199 A HA 0.529 4.849 4.320 0.000 0.000 0.315 199 A C 0.231 177.757 177.584 -0.097 0.000 1.334 199 A CA -0.735 51.283 52.037 -0.033 0.000 1.048 199 A CB -0.731 18.288 19.000 0.032 0.000 1.156 199 A HN 0.941 nan 8.150 nan 0.000 0.523 200 M N 2.210 121.731 119.600 -0.132 0.000 2.219 200 M HA 0.473 4.953 4.480 0.000 0.000 0.353 200 M C -1.305 174.811 176.300 -0.307 0.000 1.304 200 M CA 0.571 55.740 55.300 -0.218 0.000 1.115 200 M CB 0.194 32.701 32.600 -0.155 0.000 1.664 200 M HN 0.521 nan 8.290 nan 0.000 0.459 201 L N 3.087 123.981 121.223 -0.548 0.000 2.303 201 L HA 0.701 5.041 4.340 0.000 0.000 0.256 201 L C -0.709 175.837 176.870 -0.540 0.000 1.034 201 L CA -0.913 53.588 54.840 -0.564 0.000 0.832 201 L CB 2.853 44.466 42.059 -0.743 0.000 1.403 201 L HN 0.606 nan 8.230 nan 0.000 0.419 202 T N -0.454 113.903 114.554 -0.328 0.000 2.916 202 T HA 0.457 4.807 4.350 0.000 0.000 0.298 202 T C -0.764 173.694 174.700 -0.405 0.000 1.031 202 T CA -0.436 61.465 62.100 -0.332 0.000 0.993 202 T CB 2.138 70.765 68.868 -0.402 0.000 1.045 202 T HN 0.559 nan 8.240 nan 0.000 0.454 203 T N 2.075 116.400 114.554 -0.381 0.000 2.887 203 T HA 0.812 5.162 4.350 0.000 0.000 0.288 203 T C -1.515 172.874 174.700 -0.519 0.000 1.021 203 T CA -0.520 61.387 62.100 -0.322 0.000 1.000 203 T CB 0.440 69.294 68.868 -0.023 0.000 1.034 203 T HN 0.355 nan 8.240 nan 0.000 0.467 204 F N 2.194 122.186 119.950 0.069 0.000 2.611 204 F HA 0.669 5.196 4.527 0.000 0.000 0.324 204 F C 0.571 176.424 175.800 0.087 0.000 1.061 204 F CA -0.871 57.169 58.000 0.068 0.000 0.954 204 F CB 2.147 41.147 39.000 0.000 0.000 1.301 204 F HN 0.634 nan 8.300 nan 0.000 0.482 205 N N -0.882 118.026 118.700 0.348 0.000 3.308 205 N HA 0.417 5.157 4.740 0.000 0.000 0.276 205 N C -2.227 173.454 175.510 0.284 0.000 1.533 205 N CA -0.837 52.364 53.050 0.250 0.000 0.878 205 N CB 2.402 40.983 38.487 0.157 0.000 1.566 205 N HN 0.739 nan 8.380 nan 0.000 0.546 206 E N -0.040 120.259 120.200 0.165 0.000 2.393 206 E HA 0.642 4.992 4.350 0.000 0.000 0.273 206 E C -1.711 174.892 176.600 0.005 0.000 0.918 206 E CA -0.863 55.564 56.400 0.046 0.000 0.773 206 E CB 2.710 32.359 29.700 -0.085 0.000 1.275 206 E HN 0.203 nan 8.360 nan 0.000 0.451 207 V N 1.521 121.412 119.914 -0.039 0.000 2.808 207 V HA 0.353 4.473 4.120 0.000 0.000 0.308 207 V C -1.641 174.433 176.094 -0.034 0.000 1.099 207 V CA -0.818 61.473 62.300 -0.015 0.000 0.920 207 V CB 2.050 33.883 31.823 0.017 0.000 1.014 207 V HN 0.817 nan 8.190 nan 0.000 0.425 208 N N 6.875 125.563 118.700 -0.021 0.000 2.401 208 N HA 0.233 4.973 4.740 0.000 0.000 0.255 208 N C 0.482 175.991 175.510 -0.002 0.000 1.110 208 N CA -0.209 52.828 53.050 -0.022 0.000 0.949 208 N CB 1.109 39.585 38.487 -0.019 0.000 1.110 208 N HN 0.645 nan 8.380 nan 0.000 0.490 209 M N 2.454 122.057 119.600 0.006 0.000 2.561 209 M HA 0.030 4.510 4.480 0.000 0.000 0.238 209 M C 1.435 177.749 176.300 0.023 0.000 1.131 209 M CA 0.272 55.598 55.300 0.043 0.000 1.046 209 M CB -0.700 31.952 32.600 0.086 0.000 1.532 209 M HN 0.518 nan 8.290 nan 0.000 0.497 210 K N 1.876 122.275 120.400 -0.001 0.000 2.020 210 K HA -0.114 4.206 4.320 0.000 0.000 0.212 210 K C -1.078 175.499 176.600 -0.038 0.000 1.050 210 K CA 1.848 58.126 56.287 -0.014 0.000 0.929 210 K CB -1.330 31.160 32.500 -0.016 0.000 0.714 210 K HN 0.094 nan 8.250 nan 0.000 0.443 211 P HA -0.136 nan 4.420 nan 0.000 0.215 211 P C 1.182 178.406 177.300 -0.127 0.000 1.157 211 P CA 1.463 64.528 63.100 -0.058 0.000 0.868 211 P CB 0.019 31.698 31.700 -0.035 0.000 0.788 212 I N -2.113 118.334 120.570 -0.205 0.000 2.315 212 I HA -0.213 3.957 4.170 0.000 0.000 0.248 212 I C 2.271 178.143 176.117 -0.408 0.000 1.117 212 I CA 1.435 62.447 61.300 -0.480 0.000 1.404 212 I CB -0.415 37.198 38.000 -0.645 0.000 1.071 212 I HN -0.076 nan 8.210 nan 0.000 0.419 213 M N -0.013 119.475 119.600 -0.187 0.000 2.213 213 M HA -0.213 4.267 4.480 0.000 0.000 0.263 213 M C 1.601 177.822 176.300 -0.131 0.000 1.062 213 M CA 1.578 56.802 55.300 -0.126 0.000 1.105 213 M CB -0.358 32.258 32.600 0.027 0.000 1.385 213 M HN 0.138 nan 8.290 nan 0.000 0.417 214 D N 0.384 120.718 120.400 -0.109 0.000 2.149 214 D HA -0.056 4.584 4.640 0.000 0.000 0.201 214 D C 2.060 178.293 176.300 -0.112 0.000 0.972 214 D CA 1.119 55.061 54.000 -0.096 0.000 0.835 214 D CB -0.178 40.578 40.800 -0.072 0.000 0.966 214 D HN 0.334 nan 8.370 nan 0.000 0.476 215 L N 0.457 121.622 121.223 -0.097 0.000 2.093 215 L HA -0.095 4.245 4.340 0.000 0.000 0.208 215 L C 2.583 179.457 176.870 0.006 0.000 1.085 215 L CA 0.935 55.786 54.840 0.019 0.000 0.755 215 L CB -0.158 41.963 42.059 0.104 0.000 0.904 215 L HN -0.053 nan 8.230 nan 0.000 0.435 216 R N 0.244 120.669 120.500 -0.126 0.000 2.075 216 R HA -0.144 4.196 4.340 0.000 0.000 0.232 216 R C 2.264 178.509 176.300 -0.092 0.000 1.126 216 R CA 1.176 57.192 56.100 -0.141 0.000 0.963 216 R CB -0.222 29.896 30.300 -0.303 0.000 0.858 216 R HN 0.389 nan 8.270 nan 0.000 0.435 217 K N 0.583 120.920 120.400 -0.106 0.000 2.057 217 K HA -0.171 4.149 4.320 0.000 0.000 0.206 217 K C 2.218 178.746 176.600 -0.120 0.000 1.050 217 K CA 1.129 57.362 56.287 -0.089 0.000 0.935 217 K CB -0.051 32.400 32.500 -0.082 0.000 0.715 217 K HN 0.184 nan 8.250 nan 0.000 0.439 218 Q N -0.318 119.355 119.800 -0.212 0.000 2.083 218 Q HA -0.128 4.212 4.340 0.000 0.000 0.198 218 Q C 0.803 176.544 176.000 -0.432 0.000 0.969 218 Q CA 1.442 57.003 55.803 -0.404 0.000 0.838 218 Q CB 0.253 28.583 28.738 -0.681 0.000 0.900 218 Q HN 0.367 nan 8.270 nan 0.000 0.436 219 Y N -1.720 118.597 120.300 0.028 0.000 2.481 219 Y HA 0.334 4.884 4.550 0.000 0.000 0.247 219 Y C 1.789 177.751 175.900 0.104 0.000 1.151 219 Y CA 0.041 58.186 58.100 0.075 0.000 1.238 219 Y CB -0.002 38.523 38.460 0.110 0.000 1.179 219 Y HN 0.154 nan 8.280 nan 0.000 0.524 220 G N 0.564 109.453 108.800 0.148 0.000 2.491 220 G HA2 -0.343 3.617 3.960 0.000 0.000 0.218 220 G HA3 -0.343 3.617 3.960 0.000 0.000 0.218 220 G C 1.592 176.591 174.900 0.164 0.000 1.180 220 G CA 1.382 46.550 45.100 0.112 0.000 0.774 220 G HN 0.449 nan 8.290 nan 0.000 0.562 221 E N 0.397 120.666 120.200 0.116 0.000 2.031 221 E HA -0.078 4.272 4.350 0.000 0.000 0.193 221 E C 2.838 179.513 176.600 0.125 0.000 0.994 221 E CA 1.087 57.547 56.400 0.100 0.000 0.800 221 E CB -0.289 29.447 29.700 0.060 0.000 0.752 221 E HN 0.337 nan 8.360 nan 0.000 0.447 222 A N 0.226 123.134 122.820 0.147 0.000 1.972 222 A HA -0.162 4.158 4.320 0.000 0.000 0.219 222 A C 1.948 179.610 177.584 0.129 0.000 1.169 222 A CA 1.096 53.206 52.037 0.123 0.000 0.635 222 A CB -0.758 18.333 19.000 0.151 0.000 0.810 222 A HN 0.496 nan 8.150 nan 0.000 0.446 223 F N 0.535 120.537 119.950 0.087 0.000 2.113 223 F HA -0.110 4.417 4.527 0.000 0.000 0.297 223 F C 2.233 178.098 175.800 0.108 0.000 1.103 223 F CA 2.070 60.145 58.000 0.126 0.000 1.248 223 F CB -0.186 38.901 39.000 0.144 0.000 0.999 223 F HN 0.402 nan 8.300 nan 0.000 0.475 224 E N 0.187 120.589 120.200 0.336 0.000 2.110 224 E HA -0.225 4.125 4.350 0.000 0.000 0.193 224 E C 2.117 178.750 176.600 0.054 0.000 0.988 224 E CA 1.281 57.807 56.400 0.209 0.000 0.804 224 E CB -0.047 29.756 29.700 0.173 0.000 0.745 224 E HN 0.421 nan 8.360 nan 0.000 0.458 225 K N 0.133 120.545 120.400 0.019 0.000 2.057 225 K HA -0.165 4.155 4.320 0.000 0.000 0.207 225 K C 2.423 178.953 176.600 -0.117 0.000 1.049 225 K CA 1.357 57.624 56.287 -0.033 0.000 0.931 225 K CB -0.166 32.321 32.500 -0.021 0.000 0.714 225 K HN 0.055 nan 8.250 nan 0.000 0.440 226 R N 0.225 120.586 120.500 -0.231 0.000 2.093 226 R HA -0.085 4.255 4.340 0.000 0.000 0.224 226 R C 1.531 177.495 176.300 -0.561 0.000 1.101 226 R CA 1.230 57.070 56.100 -0.433 0.000 0.979 226 R CB 0.102 30.022 30.300 -0.633 0.000 0.877 226 R HN 0.317 nan 8.270 nan 0.000 0.441 227 H N -1.489 117.416 119.070 -0.276 0.000 2.654 227 H HA 0.226 4.782 4.556 0.000 0.000 0.264 227 H C 0.930 176.186 175.328 -0.120 0.000 0.954 227 H CA 0.768 56.657 56.048 -0.265 0.000 1.199 227 H CB 1.250 30.706 29.762 -0.509 0.000 1.446 227 H HN 0.512 nan 8.280 nan 0.000 0.516 228 G N 1.522 110.333 108.800 0.019 0.000 2.160 228 G HA2 -0.260 3.700 3.960 0.000 0.000 0.251 228 G HA3 -0.260 3.700 3.960 0.000 0.000 0.251 228 G C -0.052 174.896 174.900 0.081 0.000 1.008 228 G CA 0.637 45.760 45.100 0.039 0.000 0.724 228 G HN 0.371 nan 8.290 nan 0.000 0.514 229 I N -1.340 119.316 120.570 0.143 0.000 2.827 229 I HA 0.669 4.839 4.170 0.000 0.000 0.298 229 I C 0.015 176.304 176.117 0.286 0.000 1.235 229 I CA -1.813 59.593 61.300 0.178 0.000 1.021 229 I CB 1.777 39.879 38.000 0.170 0.000 1.259 229 I HN 0.235 nan 8.210 nan 0.000 0.427 230 R N 4.840 125.451 120.500 0.185 0.000 2.490 230 R HA 0.510 4.850 4.340 0.000 0.000 0.280 230 R C -1.126 175.187 176.300 0.022 0.000 1.077 230 R CA -0.587 55.595 56.100 0.136 0.000 1.065 230 R CB 0.834 31.173 30.300 0.064 0.000 1.003 230 R HN 0.645 nan 8.270 nan 0.000 0.470 231 L N 4.815 125.917 121.223 -0.202 0.000 2.295 231 L HA 0.379 4.719 4.340 0.000 0.000 0.288 231 L C -0.001 176.681 176.870 -0.313 0.000 1.079 231 L CA 0.492 54.970 54.840 -0.604 0.000 0.830 231 L CB 0.848 42.285 42.059 -1.037 0.000 1.200 231 L HN 0.783 nan 8.230 nan 0.000 0.438 232 G N 3.222 111.888 108.800 -0.224 0.000 2.702 232 G HA2 0.271 4.231 3.960 0.000 0.000 0.254 232 G HA3 0.271 4.231 3.960 0.000 0.000 0.254 232 G C 0.174 174.961 174.900 -0.188 0.000 1.380 232 G CA -0.318 44.694 45.100 -0.146 0.000 1.042 232 G HN 0.545 nan 8.290 nan 0.000 0.557 233 F N -0.976 118.885 119.950 -0.147 0.000 2.317 233 F HA 0.159 4.686 4.527 0.000 0.000 0.293 233 F C 2.861 178.260 175.800 -0.668 0.000 1.085 233 F CA 0.345 58.125 58.000 -0.366 0.000 1.390 233 F CB -0.021 38.718 39.000 -0.436 0.000 1.077 233 F HN 0.050 nan 8.300 nan 0.000 0.517 234 M N 0.489 119.953 119.600 -0.227 0.000 2.106 234 M HA -0.224 4.256 4.480 0.000 0.000 0.259 234 M C 2.563 178.819 176.300 -0.072 0.000 1.068 234 M CA 2.082 57.305 55.300 -0.128 0.000 1.100 234 M CB -1.383 31.243 32.600 0.044 0.000 1.351 234 M HN 0.277 nan 8.290 nan 0.000 0.404 235 S N -0.358 115.274 115.700 -0.113 0.000 2.399 235 S HA -0.125 4.345 4.470 0.000 0.000 0.231 235 S C 1.878 176.363 174.600 -0.191 0.000 1.022 235 S CA 0.989 59.091 58.200 -0.164 0.000 0.983 235 S CB -1.024 62.011 63.200 -0.276 0.000 0.803 235 S HN 0.371 nan 8.310 nan 0.000 0.480 236 F N 1.051 120.890 119.950 -0.186 0.000 2.113 236 F HA 0.024 4.551 4.527 0.000 0.000 0.297 236 F C 2.471 178.310 175.800 0.065 0.000 1.103 236 F CA 1.109 59.050 58.000 -0.099 0.000 1.248 236 F CB -0.759 38.157 39.000 -0.139 0.000 0.999 236 F HN 0.119 nan 8.300 nan 0.000 0.475 237 Y N -0.197 120.249 120.300 0.243 0.000 2.128 237 Y HA -0.181 4.369 4.550 0.000 0.000 0.284 237 Y C 2.606 178.573 175.900 0.110 0.000 1.154 237 Y CA 0.436 58.635 58.100 0.165 0.000 1.149 237 Y CB -1.610 36.949 38.460 0.164 0.000 0.976 237 Y HN -0.145 nan 8.280 nan 0.000 0.505 238 V N 0.299 120.357 119.914 0.240 0.000 2.295 238 V HA -0.267 3.853 4.120 0.000 0.000 0.246 238 V C 2.452 178.585 176.094 0.064 0.000 1.049 238 V CA 1.812 64.199 62.300 0.144 0.000 1.024 238 V CB -0.476 31.405 31.823 0.096 0.000 0.648 238 V HN 0.272 nan 8.190 nan 0.000 0.447 239 K N 0.256 120.669 120.400 0.022 0.000 2.057 239 K HA -0.099 4.221 4.320 0.000 0.000 0.207 239 K C 2.265 178.851 176.600 -0.023 0.000 1.049 239 K CA 1.649 57.916 56.287 -0.032 0.000 0.931 239 K CB -0.783 31.675 32.500 -0.071 0.000 0.714 239 K HN 0.495 nan 8.250 nan 0.000 0.440 240 A N 0.795 123.638 122.820 0.038 0.000 1.898 240 A HA -0.097 4.223 4.320 0.000 0.000 0.216 240 A C 2.501 180.035 177.584 -0.084 0.000 1.181 240 A CA 1.412 53.451 52.037 0.003 0.000 0.620 240 A CB -0.597 18.449 19.000 0.077 0.000 0.819 240 A HN 0.059 nan 8.150 nan 0.000 0.442 241 V N -0.298 119.596 119.914 -0.034 0.000 2.343 241 V HA -0.223 3.898 4.120 0.000 0.000 0.247 241 V C 2.590 178.602 176.094 -0.137 0.000 1.051 241 V CA 1.937 64.174 62.300 -0.104 0.000 1.036 241 V CB -0.624 31.237 31.823 0.063 0.000 0.654 241 V HN 0.375 nan 8.190 nan 0.000 0.451 242 V N 0.010 119.865 119.914 -0.098 0.000 2.295 242 V HA -0.265 3.855 4.120 0.000 0.000 0.246 242 V C 2.575 178.513 176.094 -0.261 0.000 1.049 242 V CA 2.310 64.496 62.300 -0.191 0.000 1.024 242 V CB -0.609 31.067 31.823 -0.245 0.000 0.648 242 V HN 0.609 nan 8.190 nan 0.000 0.447 243 E N 0.754 120.831 120.200 -0.206 0.000 2.110 243 E HA -0.166 4.184 4.350 0.000 0.000 0.193 243 E C 2.080 178.593 176.600 -0.146 0.000 0.988 243 E CA 1.668 57.963 56.400 -0.175 0.000 0.804 243 E CB -0.478 29.145 29.700 -0.129 0.000 0.745 243 E HN 0.518 nan 8.360 nan 0.000 0.458 244 A N 0.063 122.744 122.820 -0.230 0.000 1.930 244 A HA -0.082 4.238 4.320 0.000 0.000 0.217 244 A C 2.027 179.596 177.584 -0.025 0.000 1.175 244 A CA 1.112 52.947 52.037 -0.336 0.000 0.627 244 A CB -0.516 17.828 19.000 -1.093 0.000 0.815 244 A HN 0.328 nan 8.150 nan 0.000 0.443 245 L N -0.113 121.143 121.223 0.055 0.000 2.141 245 L HA -0.092 4.248 4.340 0.000 0.000 0.209 245 L C 2.228 179.307 176.870 0.349 0.000 1.094 245 L CA 1.761 56.794 54.840 0.321 0.000 0.763 245 L CB -0.647 41.610 42.059 0.329 0.000 0.908 245 L HN 0.370 nan 8.230 nan 0.000 0.437 246 K N -1.077 119.431 120.400 0.180 0.000 2.116 246 K HA -0.044 4.276 4.320 0.000 0.000 0.203 246 K C 2.075 178.720 176.600 0.074 0.000 1.052 246 K CA 0.807 57.191 56.287 0.162 0.000 0.952 246 K CB -0.015 32.469 32.500 -0.026 0.000 0.729 246 K HN 0.258 nan 8.250 nan 0.000 0.446 247 R N -0.359 120.145 120.500 0.006 0.000 2.193 247 R HA -0.030 4.310 4.340 0.000 0.000 0.213 247 R C 0.135 176.208 176.300 -0.379 0.000 1.055 247 R CA 0.828 56.817 56.100 -0.186 0.000 0.995 247 R CB 0.185 30.346 30.300 -0.233 0.000 0.893 247 R HN 0.150 nan 8.270 nan 0.000 0.459 248 Y N 0.485 120.867 120.300 0.136 0.000 2.748 248 Y HA 0.240 4.790 4.550 0.000 0.000 0.359 248 Y C -1.703 174.300 175.900 0.172 0.000 1.030 248 Y CA -2.500 55.701 58.100 0.168 0.000 1.169 248 Y CB 1.251 39.869 38.460 0.263 0.000 1.127 248 Y HN -0.056 nan 8.280 nan 0.000 0.644 249 P HA -0.213 nan 4.420 nan 0.000 0.218 249 P C 0.940 178.382 177.300 0.236 0.000 1.146 249 P CA 1.513 64.749 63.100 0.227 0.000 0.813 249 P CB 0.646 32.459 31.700 0.189 0.000 0.778 250 E N -0.119 120.222 120.200 0.234 0.000 2.153 250 E HA -0.082 4.268 4.350 0.000 0.000 0.194 250 E C 2.051 178.663 176.600 0.019 0.000 0.988 250 E CA 0.975 57.450 56.400 0.125 0.000 0.811 250 E CB -0.505 29.277 29.700 0.137 0.000 0.746 250 E HN 0.214 nan 8.360 nan 0.000 0.466 251 V N 1.455 121.405 119.914 0.059 0.000 2.871 251 V HA -0.130 3.990 4.120 0.000 0.000 0.256 251 V C 1.933 178.044 176.094 0.029 0.000 1.082 251 V CA 1.150 63.426 62.300 -0.040 0.000 1.105 251 V CB -0.579 31.080 31.823 -0.273 0.000 0.713 251 V HN 0.286 nan 8.190 nan 0.000 0.473 252 N N -0.115 118.633 118.700 0.079 0.000 2.461 252 N HA 0.124 4.864 4.740 0.000 0.000 0.188 252 N C 0.659 176.224 175.510 0.091 0.000 1.134 252 N CA 0.300 53.408 53.050 0.097 0.000 0.878 252 N CB 0.161 38.698 38.487 0.083 0.000 0.972 252 N HN 0.515 nan 8.380 nan 0.000 0.456 253 A N -0.241 122.539 122.820 -0.066 0.000 2.247 253 A HA 0.719 5.039 4.320 0.000 0.000 0.313 253 A C -0.353 177.144 177.584 -0.146 0.000 1.109 253 A CA -0.352 51.503 52.037 -0.302 0.000 0.890 253 A CB 1.295 19.873 19.000 -0.704 0.000 1.239 253 A HN 0.184 nan 8.150 nan 0.000 0.506 254 S N -1.220 114.345 115.700 -0.226 0.000 2.618 254 S HA 0.602 5.072 4.470 0.000 0.000 0.277 254 S C -1.000 173.520 174.600 -0.133 0.000 1.138 254 S CA -0.335 57.818 58.200 -0.077 0.000 0.844 254 S CB 1.280 64.523 63.200 0.073 0.000 1.127 254 S HN 0.523 nan 8.310 nan 0.000 0.474 255 I N 2.062 122.588 120.570 -0.074 0.000 2.339 255 I HA 0.343 4.513 4.170 0.000 0.000 0.290 255 I C -0.814 175.281 176.117 -0.037 0.000 0.994 255 I CA -0.182 61.078 61.300 -0.068 0.000 1.191 255 I CB 1.094 39.062 38.000 -0.053 0.000 1.343 255 I HN 0.504 nan 8.210 nan 0.000 0.458 256 D N 6.007 126.386 120.400 -0.034 0.000 2.440 256 D HA 0.383 5.023 4.640 0.000 0.000 0.252 256 D C 0.538 176.831 176.300 -0.011 0.000 1.180 256 D CA 0.370 54.363 54.000 -0.013 0.000 0.894 256 D CB 1.559 42.358 40.800 -0.002 0.000 1.111 256 D HN 0.800 nan 8.370 nan 0.000 0.544 257 G N 5.019 113.814 108.800 -0.009 0.000 2.565 257 G HA2 -0.303 3.657 3.960 0.000 0.000 0.295 257 G HA3 -0.303 3.657 3.960 0.000 0.000 0.295 257 G C 0.483 175.377 174.900 -0.009 0.000 1.165 257 G CA 0.357 45.453 45.100 -0.006 0.000 0.977 257 G HN 0.584 nan 8.290 nan 0.000 0.546 258 D N 2.384 122.780 120.400 -0.006 0.000 2.388 258 D HA 0.287 4.927 4.640 0.000 0.000 0.221 258 D C -0.179 176.118 176.300 -0.006 0.000 1.133 258 D CA 0.372 54.368 54.000 -0.006 0.000 0.831 258 D CB 0.273 41.072 40.800 -0.002 0.000 0.962 258 D HN 0.341 nan 8.370 nan 0.000 0.502 259 D N -0.037 120.357 120.400 -0.010 0.000 2.340 259 D HA 0.310 4.950 4.640 0.000 0.000 0.240 259 D C -0.189 176.087 176.300 -0.039 0.000 1.001 259 D CA -0.638 53.356 54.000 -0.011 0.000 0.888 259 D CB 2.842 43.640 40.800 -0.003 0.000 1.310 259 D HN -0.289 nan 8.370 nan 0.000 0.474 260 V N 1.428 121.315 119.914 -0.045 0.000 2.384 260 V HA 0.299 4.419 4.120 0.000 0.000 0.287 260 V C -0.149 175.832 176.094 -0.189 0.000 1.020 260 V CA -0.747 61.460 62.300 -0.155 0.000 0.850 260 V CB 1.691 33.414 31.823 -0.166 0.000 0.987 260 V HN 0.282 nan 8.190 nan 0.000 0.436 261 V N 6.147 125.888 119.914 -0.288 0.000 2.333 261 V HA 0.379 4.499 4.120 0.000 0.000 0.274 261 V C -0.655 175.077 176.094 -0.605 0.000 1.028 261 V CA -0.701 61.422 62.300 -0.295 0.000 0.851 261 V CB 0.583 32.278 31.823 -0.213 0.000 1.000 261 V HN 0.696 nan 8.190 nan 0.000 0.456 262 Y N 3.392 123.480 120.300 -0.353 0.000 2.313 262 Y HA 0.447 4.997 4.550 0.000 0.000 0.332 262 Y C 0.670 176.292 175.900 -0.463 0.000 1.071 262 Y CA -0.319 57.556 58.100 -0.375 0.000 1.169 262 Y CB 0.667 39.015 38.460 -0.186 0.000 1.192 262 Y HN 0.638 nan 8.280 nan 0.000 0.487 263 H N 1.910 120.887 119.070 -0.154 0.000 2.488 263 H HA 0.287 4.843 4.556 0.000 0.000 0.322 263 H C -0.033 175.008 175.328 -0.478 0.000 1.078 263 H CA -0.627 55.154 56.048 -0.446 0.000 1.260 263 H CB 0.747 29.980 29.762 -0.883 0.000 1.425 263 H HN 0.568 nan 8.280 nan 0.000 0.471 264 N N 3.272 121.858 118.700 -0.189 0.000 2.378 264 N HA 0.027 4.767 4.740 0.000 0.000 0.243 264 N C -1.054 174.384 175.510 -0.119 0.000 1.137 264 N CA 0.005 52.980 53.050 -0.125 0.000 0.862 264 N CB 0.159 38.669 38.487 0.038 0.000 1.116 264 N HN 0.574 nan 8.380 nan 0.000 0.499 265 Y N -2.572 117.508 120.300 -0.366 0.000 2.689 265 Y HA 0.657 5.207 4.550 0.000 0.000 0.333 265 Y C -1.408 174.087 175.900 -0.675 0.000 1.190 265 Y CA -1.722 56.178 58.100 -0.332 0.000 1.063 265 Y CB 0.594 39.003 38.460 -0.085 0.000 1.294 265 Y HN -0.247 nan 8.280 nan 0.000 0.466 266 F N 1.547 121.635 119.950 0.231 0.000 2.532 266 F HA 0.424 4.951 4.527 0.000 0.000 0.365 266 F C -1.169 174.741 175.800 0.183 0.000 1.112 266 F CA -0.788 57.291 58.000 0.131 0.000 1.082 266 F CB 1.110 40.161 39.000 0.085 0.000 1.319 266 F HN 0.375 nan 8.300 nan 0.000 0.457 267 D N 2.423 122.996 120.400 0.289 0.000 2.217 267 D HA 0.572 5.212 4.640 0.000 0.000 0.243 267 D C -0.711 175.714 176.300 0.209 0.000 1.054 267 D CA -0.197 53.946 54.000 0.238 0.000 0.838 267 D CB 2.678 43.614 40.800 0.226 0.000 1.162 267 D HN 0.101 nan 8.370 nan 0.000 0.472 268 V N 1.986 122.021 119.914 0.202 0.000 2.483 268 V HA 0.297 4.418 4.120 0.000 0.000 0.297 268 V C 0.124 176.316 176.094 0.164 0.000 1.027 268 V CA -0.776 61.661 62.300 0.229 0.000 0.855 268 V CB 1.848 33.832 31.823 0.269 0.000 0.995 268 V HN 0.464 nan 8.190 nan 0.000 0.424 269 S N 5.681 121.460 115.700 0.132 0.000 2.564 269 S HA 0.525 4.995 4.470 0.000 0.000 0.278 269 S C -0.235 174.413 174.600 0.080 0.000 1.333 269 S CA -0.233 58.015 58.200 0.080 0.000 1.048 269 S CB 0.660 63.883 63.200 0.038 0.000 0.900 269 S HN 0.723 nan 8.310 nan 0.000 0.505 270 M N 3.026 122.668 119.600 0.070 0.000 2.142 270 M HA 0.463 4.943 4.480 0.000 0.000 0.299 270 M C -0.574 175.757 176.300 0.053 0.000 0.960 270 M CA -0.741 54.603 55.300 0.072 0.000 0.920 270 M CB 1.298 33.949 32.600 0.086 0.000 1.541 270 M HN 0.742 nan 8.290 nan 0.000 0.429 271 A N 4.019 126.866 122.820 0.045 0.000 2.492 271 A HA 0.457 4.777 4.320 0.000 0.000 0.254 271 A C -0.765 176.852 177.584 0.055 0.000 1.091 271 A CA -0.236 51.827 52.037 0.043 0.000 0.768 271 A CB 0.284 19.307 19.000 0.038 0.000 1.028 271 A HN 0.713 nan 8.150 nan 0.000 0.498 272 V N 3.888 123.835 119.914 0.056 0.000 2.577 272 V HA 0.560 4.680 4.120 0.000 0.000 0.303 272 V C 0.188 176.325 176.094 0.073 0.000 1.042 272 V CA -0.061 62.275 62.300 0.061 0.000 0.872 272 V CB 2.073 33.926 31.823 0.051 0.000 0.998 272 V HN 1.258 nan 8.190 nan 0.000 0.423 273 S N 4.289 120.049 115.700 0.100 0.000 2.481 273 S HA 0.454 4.924 4.470 0.000 0.000 0.276 273 S C -0.047 174.601 174.600 0.081 0.000 1.247 273 S CA -0.100 58.170 58.200 0.117 0.000 1.053 273 S CB 1.074 64.400 63.200 0.210 0.000 0.925 273 S HN 1.014 nan 8.310 nan 0.000 0.491 274 T N 2.881 117.470 114.554 0.059 0.000 2.912 274 T HA 0.516 4.866 4.350 0.000 0.000 0.288 274 T C -2.065 172.656 174.700 0.036 0.000 1.030 274 T CA -2.116 60.010 62.100 0.043 0.000 1.020 274 T CB 1.036 69.924 68.868 0.033 0.000 1.056 274 T HN 0.298 nan 8.240 nan 0.000 0.480 275 P HA -0.006 nan 4.420 nan 0.000 0.222 275 P C 0.617 177.926 177.300 0.015 0.000 1.142 275 P CA 0.864 63.978 63.100 0.023 0.000 0.788 275 P CB 0.155 31.868 31.700 0.022 0.000 0.767 276 R N -0.737 119.772 120.500 0.015 0.000 2.696 276 R HA 0.419 4.759 4.340 0.000 0.000 0.355 276 R C 0.351 176.655 176.300 0.007 0.000 1.138 276 R CA 0.182 56.287 56.100 0.009 0.000 1.059 276 R CB -0.169 30.137 30.300 0.009 0.000 1.380 276 R HN 0.166 nan 8.270 nan 0.000 0.578 277 G N 0.517 109.322 108.800 0.008 0.000 2.342 277 G HA2 -0.153 3.807 3.960 0.000 0.000 0.220 277 G HA3 -0.153 3.807 3.960 0.000 0.000 0.220 277 G C -2.001 172.910 174.900 0.018 0.000 1.243 277 G CA -0.680 44.423 45.100 0.005 0.000 1.083 277 G HN 0.128 nan 8.290 nan 0.000 0.500 278 L N 0.695 121.928 121.223 0.017 0.000 2.333 278 L HA 0.824 5.164 4.340 0.000 0.000 0.280 278 L C 0.398 177.283 176.870 0.025 0.000 1.004 278 L CA -0.548 54.311 54.840 0.032 0.000 0.820 278 L CB 1.643 43.722 42.059 0.034 0.000 1.247 278 L HN 1.590 nan 8.230 nan 0.000 0.416 279 V N 0.821 120.754 119.914 0.031 0.000 3.001 279 V HA 0.846 4.966 4.120 0.000 0.000 0.314 279 V C -0.255 175.856 176.094 0.028 0.000 1.099 279 V CA -0.123 62.191 62.300 0.024 0.000 0.989 279 V CB 1.831 33.668 31.823 0.024 0.000 1.040 279 V HN 0.828 nan 8.190 nan 0.000 0.434 280 T N -0.146 114.421 114.554 0.022 0.000 3.250 280 T HA 0.583 4.933 4.350 0.000 0.000 0.391 280 T C -2.713 172.005 174.700 0.029 0.000 1.502 280 T CA -1.696 60.419 62.100 0.025 0.000 1.320 280 T CB 0.530 69.406 68.868 0.014 0.000 1.102 280 T HN 0.637 nan 8.240 nan 0.000 0.610 281 P HA 0.285 nan 4.420 nan 0.000 0.269 281 P C -0.398 176.928 177.300 0.045 0.000 1.215 281 P CA -0.502 62.620 63.100 0.036 0.000 0.780 281 P CB 0.664 32.386 31.700 0.037 0.000 0.898 282 V N 3.484 123.425 119.914 0.045 0.000 2.427 282 V HA 0.259 4.379 4.120 0.000 0.000 0.286 282 V C 0.278 176.410 176.094 0.063 0.000 1.034 282 V CA -0.537 61.798 62.300 0.058 0.000 0.893 282 V CB 1.002 32.856 31.823 0.053 0.000 0.982 282 V HN 0.324 nan 8.190 nan 0.000 0.452 283 L N 6.005 127.278 121.223 0.083 0.000 2.259 283 L HA 0.508 4.848 4.340 0.000 0.000 0.288 283 L C 0.455 177.385 176.870 0.100 0.000 1.051 283 L CA -0.275 54.615 54.840 0.084 0.000 0.824 283 L CB 0.473 42.588 42.059 0.094 0.000 1.206 283 L HN 0.570 nan 8.230 nan 0.000 0.429 284 R N 3.040 123.588 120.500 0.080 0.000 2.349 284 R HA 0.181 4.521 4.340 0.000 0.000 0.299 284 R C -0.299 176.064 176.300 0.105 0.000 1.027 284 R CA -0.745 55.408 56.100 0.090 0.000 0.958 284 R CB 0.755 31.081 30.300 0.044 0.000 1.047 284 R HN 0.568 nan 8.270 nan 0.000 0.468 285 D N 1.315 121.810 120.400 0.158 0.000 2.708 285 D HA -0.119 4.521 4.640 0.000 0.000 0.236 285 D C 1.266 177.654 176.300 0.147 0.000 1.146 285 D CA 1.020 55.128 54.000 0.180 0.000 0.662 285 D CB -1.014 39.857 40.800 0.118 0.000 1.059 285 D HN 0.498 nan 8.370 nan 0.000 0.428 286 V N -1.391 118.617 119.914 0.156 0.000 2.688 286 V HA -0.276 3.844 4.120 0.000 0.000 0.256 286 V C 2.095 178.217 176.094 0.046 0.000 1.084 286 V CA 2.109 64.466 62.300 0.095 0.000 1.103 286 V CB -0.291 31.595 31.823 0.105 0.000 0.688 286 V HN 0.303 nan 8.190 nan 0.000 0.480 287 D N 1.698 122.132 120.400 0.056 0.000 2.348 287 D HA -0.154 4.486 4.640 0.000 0.000 0.216 287 D C 1.826 178.118 176.300 -0.014 0.000 0.970 287 D CA 1.522 55.490 54.000 -0.052 0.000 0.889 287 D CB -0.267 40.441 40.800 -0.153 0.000 0.912 287 D HN 0.690 nan 8.370 nan 0.000 0.524 288 T N -2.300 112.273 114.554 0.031 0.000 3.040 288 T HA 0.201 4.551 4.350 0.000 0.000 0.250 288 T C 0.674 175.375 174.700 0.002 0.000 1.058 288 T CA -0.529 61.584 62.100 0.022 0.000 0.988 288 T CB 0.048 68.942 68.868 0.043 0.000 0.993 288 T HN -0.123 nan 8.240 nan 0.000 0.519 289 L N 2.454 123.676 121.223 -0.002 0.000 2.326 289 L HA 0.699 5.039 4.340 0.000 0.000 0.278 289 L C 1.090 177.933 176.870 -0.044 0.000 1.092 289 L CA -0.566 54.264 54.840 -0.017 0.000 0.810 289 L CB 0.741 42.796 42.059 -0.006 0.000 1.153 289 L HN 0.325 nan 8.230 nan 0.000 0.439 290 G N 2.434 111.199 108.800 -0.059 0.000 2.616 290 G HA2 0.334 4.294 3.960 0.000 0.000 0.268 290 G HA3 0.334 4.294 3.960 0.000 0.000 0.268 290 G C 0.907 175.746 174.900 -0.103 0.000 1.213 290 G CA -0.549 44.498 45.100 -0.088 0.000 0.926 290 G HN 0.661 nan 8.290 nan 0.000 0.523 291 M N 0.600 120.124 119.600 -0.125 0.000 2.117 291 M HA -0.130 4.350 4.480 0.000 0.000 0.262 291 M C 2.910 179.184 176.300 -0.043 0.000 1.065 291 M CA 1.838 57.062 55.300 -0.127 0.000 1.114 291 M CB -0.399 32.084 32.600 -0.194 0.000 1.361 291 M HN 0.615 nan 8.290 nan 0.000 0.408 292 A N 0.397 123.178 122.820 -0.065 0.000 1.902 292 A HA -0.188 4.132 4.320 0.000 0.000 0.217 292 A C 1.739 179.293 177.584 -0.049 0.000 1.181 292 A CA 1.954 53.949 52.037 -0.069 0.000 0.623 292 A CB -0.706 17.904 19.000 -0.650 0.000 0.818 292 A HN 0.392 nan 8.150 nan 0.000 0.443 293 D N -0.099 120.253 120.400 -0.080 0.000 2.178 293 D HA -0.094 4.546 4.640 0.000 0.000 0.201 293 D C 1.834 178.125 176.300 -0.015 0.000 0.980 293 D CA 0.994 54.972 54.000 -0.037 0.000 0.842 293 D CB -0.263 40.515 40.800 -0.038 0.000 0.948 293 D HN 0.539 nan 8.370 nan 0.000 0.472 294 I N 1.140 121.695 120.570 -0.024 0.000 2.202 294 I HA -0.193 3.977 4.170 0.000 0.000 0.242 294 I C 2.299 178.417 176.117 0.001 0.000 1.091 294 I CA 0.868 62.162 61.300 -0.011 0.000 1.368 294 I CB -0.049 37.932 38.000 -0.031 0.000 1.058 294 I HN -0.118 nan 8.210 nan 0.000 0.410 295 E N 1.169 121.367 120.200 -0.003 0.000 2.118 295 E HA -0.225 4.125 4.350 0.000 0.000 0.195 295 E C 2.112 178.730 176.600 0.031 0.000 0.992 295 E CA 1.239 57.647 56.400 0.013 0.000 0.804 295 E CB -0.191 29.526 29.700 0.027 0.000 0.741 295 E HN 0.506 nan 8.360 nan 0.000 0.458 296 K N 0.565 120.983 120.400 0.031 0.000 2.025 296 K HA -0.086 4.234 4.320 0.000 0.000 0.207 296 K C 2.186 178.803 176.600 0.028 0.000 1.049 296 K CA 0.773 57.079 56.287 0.032 0.000 0.933 296 K CB 0.014 32.529 32.500 0.026 0.000 0.714 296 K HN -0.124 nan 8.250 nan 0.000 0.438 297 K N 1.140 121.555 120.400 0.024 0.000 2.063 297 K HA -0.090 4.230 4.320 0.000 0.000 0.208 297 K C 2.055 178.675 176.600 0.033 0.000 1.048 297 K CA 1.255 57.559 56.287 0.028 0.000 0.928 297 K CB -0.318 32.199 32.500 0.029 0.000 0.713 297 K HN 0.201 nan 8.250 nan 0.000 0.442 298 I N 0.775 121.366 120.570 0.035 0.000 2.226 298 I HA -0.281 3.889 4.170 0.000 0.000 0.245 298 I C 2.576 178.716 176.117 0.038 0.000 1.100 298 I CA 1.166 62.490 61.300 0.041 0.000 1.374 298 I CB -0.214 37.812 38.000 0.043 0.000 1.057 298 I HN 0.176 nan 8.210 nan 0.000 0.413 299 K N 1.079 121.500 120.400 0.036 0.000 2.097 299 K HA -0.249 4.071 4.320 0.000 0.000 0.205 299 K C 2.088 178.707 176.600 0.032 0.000 1.050 299 K CA 1.609 57.917 56.287 0.035 0.000 0.938 299 K CB -0.021 32.501 32.500 0.036 0.000 0.718 299 K HN 0.299 nan 8.250 nan 0.000 0.442 300 E N 0.721 120.939 120.200 0.030 0.000 2.031 300 E HA -0.204 4.146 4.350 0.000 0.000 0.193 300 E C 2.056 178.673 176.600 0.028 0.000 0.994 300 E CA 1.280 57.697 56.400 0.027 0.000 0.800 300 E CB -0.111 29.604 29.700 0.025 0.000 0.752 300 E HN 0.306 nan 8.360 nan 0.000 0.447 301 L N 0.496 121.737 121.223 0.031 0.000 2.083 301 L HA -0.160 4.180 4.340 0.000 0.000 0.209 301 L C 2.724 179.614 176.870 0.033 0.000 1.083 301 L CA 0.996 55.855 54.840 0.032 0.000 0.752 301 L CB -0.541 41.540 42.059 0.036 0.000 0.899 301 L HN 0.257 nan 8.230 nan 0.000 0.433 302 A N -0.251 122.590 122.820 0.035 0.000 1.902 302 A HA -0.127 4.193 4.320 0.000 0.000 0.217 302 A C 2.347 179.951 177.584 0.033 0.000 1.181 302 A CA 1.656 53.715 52.037 0.036 0.000 0.623 302 A CB -0.714 18.308 19.000 0.037 0.000 0.818 302 A HN 0.189 nan 8.150 nan 0.000 0.443 303 V N 0.143 120.075 119.914 0.030 0.000 2.307 303 V HA -0.260 3.860 4.120 0.000 0.000 0.245 303 V C 2.450 178.559 176.094 0.026 0.000 1.045 303 V CA 2.314 64.630 62.300 0.027 0.000 1.024 303 V CB -0.664 31.174 31.823 0.025 0.000 0.651 303 V HN 0.537 nan 8.190 nan 0.000 0.449 304 K N 0.368 120.783 120.400 0.025 0.000 2.026 304 K HA -0.115 4.205 4.320 0.000 0.000 0.208 304 K C 2.127 178.741 176.600 0.024 0.000 1.048 304 K CA 1.549 57.850 56.287 0.022 0.000 0.929 304 K CB -0.666 31.847 32.500 0.021 0.000 0.713 304 K HN 0.546 nan 8.250 nan 0.000 0.439 305 G N 0.799 109.615 108.800 0.027 0.000 2.625 305 G HA2 -0.213 3.747 3.960 0.000 0.000 0.214 305 G HA3 -0.213 3.747 3.960 0.000 0.000 0.214 305 G C 1.384 176.302 174.900 0.030 0.000 1.132 305 G CA 0.140 45.257 45.100 0.029 0.000 0.782 305 G HN 0.211 nan 8.290 nan 0.000 0.538 306 R N -0.136 120.381 120.500 0.030 0.000 2.189 306 R HA 0.061 4.401 4.340 0.000 0.000 0.203 306 R C 0.570 176.886 176.300 0.026 0.000 1.012 306 R CA 0.754 56.873 56.100 0.031 0.000 1.015 306 R CB 0.334 30.652 30.300 0.031 0.000 0.938 306 R HN 0.109 nan 8.270 nan 0.000 0.472 307 D N -0.540 119.874 120.400 0.023 0.000 2.462 307 D HA 0.153 4.793 4.640 0.000 0.000 0.221 307 D C 0.302 176.612 176.300 0.017 0.000 1.173 307 D CA 0.511 54.522 54.000 0.019 0.000 0.831 307 D CB 1.026 41.837 40.800 0.018 0.000 1.001 307 D HN 0.398 nan 8.370 nan 0.000 0.499 308 G N 2.129 110.940 108.800 0.018 0.000 2.283 308 G HA2 -0.359 3.601 3.960 0.000 0.000 0.280 308 G HA3 -0.359 3.601 3.960 0.000 0.000 0.280 308 G C 0.729 175.637 174.900 0.015 0.000 1.029 308 G CA 0.277 45.386 45.100 0.016 0.000 0.840 308 G HN 0.352 nan 8.290 nan 0.000 0.505 309 K N -1.093 119.316 120.400 0.016 0.000 2.498 309 K HA 0.331 4.651 4.320 0.000 0.000 0.207 309 K C 0.421 177.030 176.600 0.014 0.000 1.033 309 K CA -0.618 55.678 56.287 0.014 0.000 1.138 309 K CB 0.673 33.181 32.500 0.014 0.000 0.860 309 K HN 0.249 nan 8.250 nan 0.000 0.490 310 L N 2.440 123.672 121.223 0.016 0.000 2.319 310 L HA 0.071 4.411 4.340 0.000 0.000 0.280 310 L C 0.681 177.559 176.870 0.013 0.000 1.099 310 L CA 0.344 55.194 54.840 0.016 0.000 0.828 310 L CB 0.843 42.913 42.059 0.019 0.000 1.150 310 L HN 0.181 nan 8.230 nan 0.000 0.442 311 T N 0.595 115.156 114.554 0.012 0.000 2.874 311 T HA 0.205 4.555 4.350 0.000 0.000 0.281 311 T C 1.197 175.903 174.700 0.009 0.000 0.994 311 T CA -0.272 61.834 62.100 0.010 0.000 1.015 311 T CB 1.193 70.066 68.868 0.008 0.000 1.028 311 T HN 0.331 nan 8.240 nan 0.000 0.523 312 V N 0.724 120.643 119.914 0.008 0.000 2.490 312 V HA -0.108 4.012 4.120 0.000 0.000 0.250 312 V C 2.536 178.634 176.094 0.007 0.000 1.061 312 V CA 2.552 64.856 62.300 0.007 0.000 1.064 312 V CB -0.917 30.909 31.823 0.005 0.000 0.670 312 V HN 1.067 nan 8.190 nan 0.000 0.461 313 E N -0.570 119.633 120.200 0.005 0.000 2.072 313 E HA -0.248 4.103 4.350 0.000 0.000 0.191 313 E C 1.832 178.436 176.600 0.007 0.000 0.985 313 E CA 1.597 57.999 56.400 0.003 0.000 0.801 313 E CB -0.157 29.544 29.700 0.001 0.000 0.750 313 E HN 0.686 nan 8.360 nan 0.000 0.452 314 D N 0.397 120.803 120.400 0.010 0.000 2.178 314 D HA -0.137 4.503 4.640 0.000 0.000 0.201 314 D C 1.729 178.040 176.300 0.018 0.000 0.980 314 D CA 0.651 54.660 54.000 0.015 0.000 0.842 314 D CB 0.156 40.966 40.800 0.017 0.000 0.948 314 D HN 0.258 nan 8.370 nan 0.000 0.472 315 L N 0.833 122.065 121.223 0.015 0.000 2.529 315 L HA 0.062 4.402 4.340 0.000 0.000 0.223 315 L C 1.107 177.986 176.870 0.014 0.000 1.113 315 L CA 0.583 55.432 54.840 0.016 0.000 0.861 315 L CB -0.774 41.293 42.059 0.014 0.000 1.012 315 L HN 0.014 nan 8.230 nan 0.000 0.461 316 T N -1.634 112.927 114.554 0.012 0.000 2.882 316 T HA 0.641 4.991 4.350 0.000 0.000 0.287 316 T C 0.488 175.196 174.700 0.012 0.000 0.992 316 T CA 0.108 62.214 62.100 0.010 0.000 1.076 316 T CB 2.496 71.368 68.868 0.007 0.000 0.961 316 T HN 0.415 nan 8.240 nan 0.000 0.490 317 G N 0.732 109.541 108.800 0.014 0.000 2.428 317 G HA2 0.454 4.414 3.960 0.000 0.000 0.202 317 G HA3 0.454 4.414 3.960 0.000 0.000 0.202 317 G C 0.069 174.983 174.900 0.023 0.000 1.247 317 G CA -0.104 45.006 45.100 0.018 0.000 1.020 317 G HN 2.684 nan 8.290 nan 0.000 0.529 318 G N -1.498 107.324 108.800 0.038 0.000 2.907 318 G HA2 0.169 4.129 3.960 0.000 0.000 0.686 318 G HA3 0.169 4.129 3.960 0.000 0.000 0.686 318 G C 0.122 175.026 174.900 0.007 0.000 1.115 318 G CA 0.604 45.736 45.100 0.053 0.000 0.760 318 G HN 1.527 nan 8.290 nan 0.000 0.620 319 N N -0.346 118.370 118.700 0.028 0.000 2.282 319 N HA 0.412 5.152 4.740 0.000 0.000 0.185 319 N C 0.088 175.722 175.510 0.206 0.000 1.099 319 N CA 0.220 53.267 53.050 -0.006 0.000 0.878 319 N CB 0.810 39.241 38.487 -0.094 0.000 0.993 319 N HN 0.510 nan 8.380 nan 0.000 0.481 320 F N 0.172 120.140 119.950 0.029 0.000 2.741 320 F HA 0.359 4.886 4.527 0.000 0.000 0.311 320 F C -1.693 174.143 175.800 0.060 0.000 1.149 320 F CA -0.514 57.516 58.000 0.050 0.000 0.930 320 F CB 1.741 40.803 39.000 0.105 0.000 1.312 320 F HN -0.357 nan 8.300 nan 0.000 0.450 321 T N 4.419 118.634 114.554 -0.564 0.000 2.893 321 T HA 0.677 5.027 4.350 0.000 0.000 0.293 321 T C -1.072 173.431 174.700 -0.329 0.000 1.027 321 T CA -0.470 61.456 62.100 -0.290 0.000 0.988 321 T CB 1.681 70.416 68.868 -0.222 0.000 1.043 321 T HN 0.436 nan 8.240 nan 0.000 0.461 322 I N 2.041 122.594 120.570 -0.028 0.000 2.418 322 I HA 0.467 4.637 4.170 0.000 0.000 0.287 322 I C -0.017 176.109 176.117 0.015 0.000 1.008 322 I CA -0.605 60.723 61.300 0.047 0.000 1.104 322 I CB 2.054 40.167 38.000 0.188 0.000 1.264 322 I HN 0.475 nan 8.210 nan 0.000 0.438 323 T N 4.439 118.978 114.554 -0.024 0.000 2.841 323 T HA 0.365 4.716 4.350 0.000 0.000 0.283 323 T C -0.814 173.853 174.700 -0.055 0.000 1.000 323 T CA -0.604 61.484 62.100 -0.021 0.000 0.977 323 T CB 1.131 69.983 68.868 -0.028 0.000 0.979 323 T HN 0.480 nan 8.240 nan 0.000 0.446 324 N N 2.779 121.458 118.700 -0.035 0.000 2.626 324 N HA 0.385 5.125 4.740 0.000 0.000 0.242 324 N C 0.893 176.342 175.510 -0.101 0.000 1.005 324 N CA -0.324 52.674 53.050 -0.087 0.000 0.905 324 N CB 1.131 39.596 38.487 -0.037 0.000 1.128 324 N HN 0.832 nan 8.380 nan 0.000 0.512 325 G N 1.011 109.746 108.800 -0.107 0.000 2.880 325 G HA2 -0.002 3.958 3.960 0.000 0.000 0.209 325 G HA3 -0.002 3.958 3.960 0.000 0.000 0.209 325 G C 1.221 176.117 174.900 -0.006 0.000 1.157 325 G CA 0.340 45.469 45.100 0.049 0.000 0.779 325 G HN 0.562 nan 8.290 nan 0.000 0.539 326 G N 0.849 109.591 108.800 -0.097 0.000 2.470 326 G HA2 -0.149 3.811 3.960 0.000 0.000 0.220 326 G HA3 -0.149 3.811 3.960 0.000 0.000 0.220 326 G C 1.620 176.427 174.900 -0.154 0.000 1.121 326 G CA 1.115 46.173 45.100 -0.070 0.000 0.766 326 G HN 0.297 nan 8.290 nan 0.000 0.553 327 V N 0.131 119.839 119.914 -0.343 0.000 2.594 327 V HA -0.083 4.037 4.120 0.000 0.000 0.253 327 V C 1.926 177.737 176.094 -0.473 0.000 1.069 327 V CA 1.131 63.133 62.300 -0.497 0.000 1.082 327 V CB -0.611 30.731 31.823 -0.802 0.000 0.680 327 V HN 0.346 nan 8.190 nan 0.000 0.469 328 F N 0.299 120.254 119.950 0.009 0.000 2.693 328 F HA 0.538 5.066 4.527 0.000 0.000 0.303 328 F C 1.790 177.602 175.800 0.020 0.000 1.097 328 F CA 0.153 58.162 58.000 0.014 0.000 1.330 328 F CB -0.323 38.687 39.000 0.016 0.000 1.067 328 F HN 0.212 nan 8.300 nan 0.000 0.565 329 G N 0.286 109.157 108.800 0.118 0.000 2.132 329 G HA2 -0.268 3.692 3.960 0.000 0.000 0.234 329 G HA3 -0.268 3.692 3.960 0.000 0.000 0.234 329 G C 0.377 175.346 174.900 0.115 0.000 0.989 329 G CA 0.213 45.369 45.100 0.093 0.000 0.676 329 G HN 0.387 nan 8.290 nan 0.000 0.522 330 S N -0.526 115.271 115.700 0.161 0.000 2.533 330 S HA 0.418 4.888 4.470 0.000 0.000 0.282 330 S C 1.546 176.257 174.600 0.184 0.000 1.304 330 S CA 0.232 58.549 58.200 0.193 0.000 1.063 330 S CB 0.894 64.274 63.200 0.299 0.000 0.881 330 S HN 0.945 nan 8.310 nan 0.000 0.493 331 L N 5.602 126.883 121.223 0.096 0.000 2.084 331 L HA 0.509 4.849 4.340 0.000 0.000 0.202 331 L C 0.596 177.413 176.870 -0.089 0.000 1.074 331 L CA 1.370 56.248 54.840 0.064 0.000 0.757 331 L CB -0.157 41.917 42.059 0.025 0.000 0.918 331 L HN 0.838 nan 8.230 nan 0.000 0.444 332 M N -1.505 117.919 119.600 -0.294 0.000 2.605 332 M HA 0.454 4.934 4.480 0.000 0.000 0.281 332 M C -1.540 174.562 176.300 -0.331 0.000 1.166 332 M CA -0.063 54.800 55.300 -0.728 0.000 0.875 332 M CB 1.814 33.996 32.600 -0.697 0.000 1.732 332 M HN 0.164 nan 8.290 nan 0.000 0.504 333 S N 0.378 116.008 115.700 -0.116 0.000 2.661 333 S HA 0.696 5.166 4.470 0.000 0.000 0.268 333 S C -0.974 173.807 174.600 0.302 0.000 1.162 333 S CA -0.272 58.019 58.200 0.152 0.000 0.817 333 S CB 1.699 65.035 63.200 0.226 0.000 1.141 333 S HN 0.874 nan 8.310 nan 0.000 0.477 334 T N 0.445 115.123 114.554 0.207 0.000 2.853 334 T HA 0.655 5.005 4.350 0.000 0.000 0.317 334 T C -2.485 172.268 174.700 0.089 0.000 1.059 334 T CA -1.386 60.807 62.100 0.156 0.000 0.954 334 T CB 0.383 69.311 68.868 0.099 0.000 0.994 334 T HN 0.587 nan 8.240 nan 0.000 0.479 335 P HA 0.374 nan 4.420 nan 0.000 0.274 335 P C -0.404 176.885 177.300 -0.018 0.000 1.231 335 P CA -0.753 62.363 63.100 0.027 0.000 0.790 335 P CB 1.211 32.917 31.700 0.009 0.000 0.951 336 I N 2.278 122.831 120.570 -0.028 0.000 2.385 336 I HA 0.248 4.418 4.170 0.000 0.000 0.294 336 I C 0.503 176.581 176.117 -0.065 0.000 0.988 336 I CA -1.414 59.859 61.300 -0.045 0.000 1.265 336 I CB 0.695 38.675 38.000 -0.033 0.000 1.388 336 I HN 0.228 nan 8.210 nan 0.000 0.480 337 I N 6.754 127.279 120.570 -0.075 0.000 2.710 337 I HA -0.073 4.097 4.170 0.000 0.000 0.286 337 I C 0.663 176.737 176.117 -0.070 0.000 1.181 337 I CA 0.532 61.780 61.300 -0.086 0.000 1.430 337 I CB 0.049 38.004 38.000 -0.075 0.000 1.367 337 I HN 0.619 nan 8.210 nan 0.000 0.577 338 N N 7.728 126.380 118.700 -0.081 0.000 2.469 338 N HA 0.255 4.995 4.740 0.000 0.000 0.239 338 N C -2.463 173.023 175.510 -0.039 0.000 1.053 338 N CA -1.581 51.435 53.050 -0.057 0.000 0.937 338 N CB 0.759 39.206 38.487 -0.066 0.000 1.163 338 N HN 0.239 nan 8.380 nan 0.000 0.509 339 P HA 0.020 nan 4.420 nan 0.000 0.265 339 P C -2.230 175.066 177.300 -0.007 0.000 1.193 339 P CA -0.733 62.357 63.100 -0.016 0.000 0.765 339 P CB 0.446 32.138 31.700 -0.014 0.000 0.823 340 P HA 0.139 nan 4.420 nan 0.000 0.248 340 P C -0.223 177.085 177.300 0.014 0.000 1.708 340 P CA -0.023 63.082 63.100 0.007 0.000 1.062 340 P CB 0.542 32.252 31.700 0.018 0.000 1.562 341 Q N -0.238 119.565 119.800 0.005 0.000 2.471 341 Q HA 0.225 4.565 4.340 0.000 0.000 0.223 341 Q C 0.984 176.986 176.000 0.005 0.000 1.045 341 Q CA 0.115 55.927 55.803 0.016 0.000 0.956 341 Q CB 0.477 29.212 28.738 -0.005 0.000 1.249 341 Q HN 0.011 nan 8.270 nan 0.000 0.549 342 S N -0.613 115.103 115.700 0.026 0.000 2.511 342 S HA 0.359 4.829 4.470 0.000 0.000 0.214 342 S C -0.224 174.388 174.600 0.021 0.000 0.997 342 S CA 0.153 58.363 58.200 0.016 0.000 0.908 342 S CB 0.709 63.917 63.200 0.014 0.000 0.803 342 S HN 0.618 nan 8.310 nan 0.000 0.504 343 A N 0.812 123.631 122.820 -0.002 0.000 2.601 343 A HA 0.814 5.134 4.320 0.000 0.000 0.291 343 A C -1.799 175.553 177.584 -0.387 0.000 1.075 343 A CA -0.625 51.381 52.037 -0.050 0.000 0.671 343 A CB 1.017 20.065 19.000 0.080 0.000 1.277 343 A HN 0.269 nan 8.150 nan 0.000 0.417 344 I N 0.271 120.593 120.570 -0.413 0.000 2.752 344 I HA 0.634 4.804 4.170 0.000 0.000 0.295 344 I C -2.107 173.814 176.117 -0.326 0.000 1.219 344 I CA -0.995 59.924 61.300 -0.635 0.000 1.030 344 I CB 1.860 39.662 38.000 -0.330 0.000 1.259 344 I HN 0.751 nan 8.210 nan 0.000 0.423 345 L N 7.131 128.183 121.223 -0.285 0.000 2.287 345 L HA 0.793 5.134 4.340 0.000 0.000 0.287 345 L C -0.217 176.650 176.870 -0.006 0.000 1.022 345 L CA 0.076 54.959 54.840 0.072 0.000 0.814 345 L CB 1.306 43.583 42.059 0.364 0.000 1.217 345 L HN 0.635 nan 8.230 nan 0.000 0.420 346 G N 6.322 115.129 108.800 0.011 0.000 2.335 346 G HA2 0.533 4.493 3.960 0.000 0.000 0.314 346 G HA3 0.533 4.493 3.960 0.000 0.000 0.314 346 G C -0.448 174.312 174.900 -0.232 0.000 1.129 346 G CA -0.705 44.336 45.100 -0.099 0.000 0.912 346 G HN 0.461 nan 8.290 nan 0.000 0.443 347 M N 1.655 121.039 119.600 -0.359 0.000 2.409 347 M HA 0.492 4.972 4.480 0.000 0.000 0.329 347 M C -0.308 175.642 176.300 -0.584 0.000 1.180 347 M CA -0.516 54.572 55.300 -0.354 0.000 1.053 347 M CB 1.582 33.992 32.600 -0.317 0.000 1.586 347 M HN 0.620 nan 8.290 nan 0.000 0.461 348 H N -0.732 118.325 119.070 -0.020 0.000 3.043 348 H HA 0.735 5.291 4.556 0.000 0.000 0.302 348 H C -0.373 174.938 175.328 -0.029 0.000 1.506 348 H CA -0.805 55.250 56.048 0.012 0.000 1.282 348 H CB 0.829 30.639 29.762 0.079 0.000 1.914 348 H HN 0.814 nan 8.280 nan 0.000 0.625 349 A N 0.831 123.729 122.820 0.131 0.000 2.445 349 A HA 0.306 4.626 4.320 0.000 0.000 0.242 349 A C -0.207 177.373 177.584 -0.006 0.000 1.075 349 A CA -0.108 51.943 52.037 0.024 0.000 0.777 349 A CB -0.456 18.565 19.000 0.035 0.000 1.013 349 A HN 0.510 nan 8.150 nan 0.000 0.493 350 I N 2.369 122.899 120.570 -0.066 0.000 2.312 350 I HA 0.238 4.408 4.170 0.000 0.000 0.291 350 I C 0.095 176.178 176.117 -0.057 0.000 1.031 350 I CA 0.099 61.352 61.300 -0.078 0.000 1.293 350 I CB 0.766 38.694 38.000 -0.120 0.000 1.403 350 I HN 0.563 nan 8.210 nan 0.000 0.484 351 K N 5.042 125.408 120.400 -0.058 0.000 2.427 351 K HA 0.353 4.673 4.320 0.000 0.000 0.252 351 K C -1.335 175.235 176.600 -0.050 0.000 0.931 351 K CA -1.065 55.196 56.287 -0.043 0.000 0.793 351 K CB 2.202 34.686 32.500 -0.028 0.000 1.211 351 K HN 0.378 nan 8.250 nan 0.000 0.426 352 D N 2.460 122.839 120.400 -0.034 0.000 2.458 352 D HA 0.046 4.686 4.640 0.000 0.000 0.243 352 D C 0.004 176.283 176.300 -0.035 0.000 1.146 352 D CA 0.694 54.674 54.000 -0.032 0.000 0.877 352 D CB 0.654 41.441 40.800 -0.021 0.000 1.176 352 D HN 0.332 nan 8.370 nan 0.000 0.461 353 R N 2.314 122.789 120.500 -0.042 0.000 2.584 353 R HA 0.373 4.713 4.340 0.000 0.000 0.276 353 R C -3.014 173.267 176.300 -0.032 0.000 1.046 353 R CA -1.697 54.380 56.100 -0.040 0.000 0.906 353 R CB 1.879 32.140 30.300 -0.064 0.000 1.215 353 R HN 0.071 nan 8.270 nan 0.000 0.449 354 P HA 0.107 nan 4.420 nan 0.000 0.267 354 P C -0.841 176.449 177.300 -0.017 0.000 1.209 354 P CA 0.195 63.285 63.100 -0.016 0.000 0.763 354 P CB 0.664 32.358 31.700 -0.009 0.000 0.816 355 M N 1.931 121.521 119.600 -0.017 0.000 2.644 355 M HA 0.572 5.052 4.480 0.000 0.000 0.304 355 M C -0.281 176.014 176.300 -0.008 0.000 1.215 355 M CA -1.122 54.169 55.300 -0.015 0.000 0.871 355 M CB 2.205 34.791 32.600 -0.022 0.000 1.740 355 M HN 0.178 nan 8.290 nan 0.000 0.464 356 A N 1.892 124.709 122.820 -0.005 0.000 2.269 356 A HA 0.612 4.933 4.320 0.000 0.000 0.302 356 A C -0.580 177.003 177.584 -0.002 0.000 1.266 356 A CA -0.457 51.578 52.037 -0.002 0.000 0.894 356 A CB -0.028 18.973 19.000 0.002 0.000 1.147 356 A HN 0.550 nan 8.150 nan 0.000 0.537 357 V N 4.403 124.316 119.914 -0.002 0.000 2.409 357 V HA 0.273 4.393 4.120 0.000 0.000 0.290 357 V C -0.193 175.901 176.094 -0.001 0.000 1.017 357 V CA -0.899 61.400 62.300 -0.002 0.000 0.841 357 V CB 0.890 32.710 31.823 -0.004 0.000 1.003 357 V HN 0.978 nan 8.190 nan 0.000 0.426 358 N N 4.113 122.814 118.700 0.001 0.000 2.725 358 N HA -0.224 4.516 4.740 0.000 0.000 0.251 358 N C 1.241 176.752 175.510 0.001 0.000 1.031 358 N CA 1.420 54.471 53.050 0.002 0.000 0.720 358 N CB -0.940 37.548 38.487 0.001 0.000 0.930 358 N HN 1.545 nan 8.380 nan 0.000 0.543 359 G N -1.748 107.053 108.800 0.002 0.000 2.184 359 G HA2 -0.330 3.631 3.960 0.000 0.000 0.264 359 G HA3 -0.330 3.631 3.960 0.000 0.000 0.264 359 G C -0.101 174.800 174.900 0.001 0.000 0.975 359 G CA 0.733 45.834 45.100 0.002 0.000 0.642 359 G HN 0.480 nan 8.290 nan 0.000 0.536 360 Q N -0.581 119.219 119.800 -0.000 0.000 2.348 360 Q HA 0.661 5.001 4.340 0.000 0.000 0.271 360 Q C -0.162 175.837 176.000 -0.002 0.000 1.067 360 Q CA -0.770 55.032 55.803 -0.001 0.000 0.839 360 Q CB 2.324 31.061 28.738 -0.002 0.000 1.354 360 Q HN 0.587 nan 8.270 nan 0.000 0.447 361 V N 1.751 121.663 119.914 -0.003 0.000 2.383 361 V HA 0.454 4.574 4.120 0.000 0.000 0.275 361 V C -0.683 175.407 176.094 -0.006 0.000 1.036 361 V CA 0.010 62.308 62.300 -0.004 0.000 0.889 361 V CB 0.877 32.698 31.823 -0.004 0.000 0.985 361 V HN 0.838 nan 8.190 nan 0.000 0.459 362 E N 6.217 126.413 120.200 -0.008 0.000 2.340 362 E HA 0.544 4.894 4.350 0.000 0.000 0.273 362 E C -1.229 175.364 176.600 -0.013 0.000 0.891 362 E CA -1.054 55.340 56.400 -0.009 0.000 0.757 362 E CB 2.173 31.867 29.700 -0.009 0.000 1.231 362 E HN 0.593 nan 8.360 nan 0.000 0.439 363 I N 2.973 123.535 120.570 -0.013 0.000 2.416 363 I HA 0.207 4.377 4.170 0.000 0.000 0.288 363 I C -0.294 175.812 176.117 -0.020 0.000 1.051 363 I CA -0.281 61.009 61.300 -0.017 0.000 1.375 363 I CB 0.300 38.291 38.000 -0.014 0.000 1.407 363 I HN 0.373 nan 8.210 nan 0.000 0.516 364 L N 8.087 129.294 121.223 -0.027 0.000 2.354 364 L HA 0.484 4.824 4.340 0.000 0.000 0.264 364 L C -2.538 174.308 176.870 -0.039 0.000 1.008 364 L CA -2.007 52.815 54.840 -0.030 0.000 0.819 364 L CB 2.423 44.463 42.059 -0.032 0.000 1.339 364 L HN 0.292 nan 8.230 nan 0.000 0.420 365 P HA 0.205 nan 4.420 nan 0.000 0.273 365 P C -0.859 176.406 177.300 -0.057 0.000 1.428 365 P CA -0.124 62.954 63.100 -0.037 0.000 0.995 365 P CB 0.343 32.035 31.700 -0.014 0.000 1.286 366 M N 3.394 122.937 119.600 -0.095 0.000 2.367 366 M HA 0.523 5.003 4.480 0.000 0.000 0.339 366 M C -0.033 176.157 176.300 -0.183 0.000 1.177 366 M CA -0.449 54.759 55.300 -0.153 0.000 1.068 366 M CB 1.413 33.877 32.600 -0.226 0.000 1.602 366 M HN 0.295 nan 8.290 nan 0.000 0.457 367 M N 2.221 121.710 119.600 -0.186 0.000 2.327 367 M HA 0.450 4.930 4.480 0.000 0.000 0.298 367 M C -1.939 174.283 176.300 -0.131 0.000 1.065 367 M CA -0.556 54.667 55.300 -0.127 0.000 0.916 367 M CB 2.119 34.693 32.600 -0.043 0.000 1.630 367 M HN 0.525 nan 8.290 nan 0.000 0.442 368 Y N 3.921 124.248 120.300 0.045 0.000 2.304 368 Y HA 0.530 5.080 4.550 0.000 0.000 0.327 368 Y C -0.380 175.638 175.900 0.196 0.000 1.209 368 Y CA -0.034 58.095 58.100 0.047 0.000 1.299 368 Y CB 0.921 39.322 38.460 -0.099 0.000 1.249 368 Y HN 0.554 nan 8.280 nan 0.000 0.519 369 L N 2.684 124.142 121.223 0.393 0.000 2.346 369 L HA 0.852 5.192 4.340 0.000 0.000 0.274 369 L C -0.553 176.563 176.870 0.408 0.000 1.007 369 L CA -1.131 53.916 54.840 0.345 0.000 0.818 369 L CB 1.820 43.999 42.059 0.200 0.000 1.284 369 L HN 0.671 nan 8.230 nan 0.000 0.424 370 A N 3.217 126.269 122.820 0.386 0.000 2.374 370 A HA 0.758 5.078 4.320 0.000 0.000 0.305 370 A C -1.491 176.157 177.584 0.107 0.000 1.053 370 A CA -0.404 51.785 52.037 0.254 0.000 0.726 370 A CB 1.633 20.885 19.000 0.420 0.000 1.229 370 A HN 0.546 nan 8.150 nan 0.000 0.431 371 L N 2.334 123.555 121.223 -0.005 0.000 2.342 371 L HA 0.619 4.959 4.340 0.000 0.000 0.276 371 L C -0.366 176.530 176.870 0.045 0.000 0.997 371 L CA 0.268 55.146 54.840 0.063 0.000 0.838 371 L CB 1.700 43.831 42.059 0.119 0.000 1.224 371 L HN 0.524 nan 8.230 nan 0.000 0.416 372 S N 4.234 119.941 115.700 0.012 0.000 2.508 372 S HA 0.722 5.192 4.470 0.000 0.000 0.284 372 S C -1.187 173.446 174.600 0.054 0.000 1.192 372 S CA -0.223 57.957 58.200 -0.034 0.000 1.070 372 S CB 0.728 63.873 63.200 -0.091 0.000 1.004 372 S HN 0.547 nan 8.310 nan 0.000 0.493 373 Y N -0.459 119.783 120.300 -0.096 0.000 2.562 373 Y HA 0.599 5.149 4.550 0.000 0.000 0.345 373 Y C -1.029 174.849 175.900 -0.037 0.000 1.045 373 Y CA -1.679 56.375 58.100 -0.076 0.000 1.028 373 Y CB 0.602 39.012 38.460 -0.084 0.000 1.297 373 Y HN 0.403 nan 8.280 nan 0.000 0.463 374 D N 1.282 121.712 120.400 0.049 0.000 2.352 374 D HA 0.057 4.697 4.640 0.000 0.000 0.245 374 D C 0.700 177.066 176.300 0.110 0.000 1.224 374 D CA 0.325 54.328 54.000 0.005 0.000 0.879 374 D CB 0.252 41.054 40.800 0.003 0.000 1.057 374 D HN 0.852 nan 8.370 nan 0.000 0.491 375 H N 3.841 122.879 119.070 -0.054 0.000 2.543 375 H HA -0.001 4.555 4.556 0.000 0.000 0.286 375 H C 1.429 176.786 175.328 0.048 0.000 1.037 375 H CA 1.459 57.540 56.048 0.056 0.000 1.250 375 H CB 0.358 30.099 29.762 -0.034 0.000 1.373 375 H HN 0.360 nan 8.280 nan 0.000 0.580 376 R N -1.060 119.423 120.500 -0.029 0.000 2.148 376 R HA -0.045 4.295 4.340 0.000 0.000 0.227 376 R C 1.649 177.895 176.300 -0.090 0.000 1.103 376 R CA 1.368 57.422 56.100 -0.077 0.000 0.983 376 R CB 0.026 30.306 30.300 -0.035 0.000 0.874 376 R HN 0.295 nan 8.270 nan 0.000 0.451 377 L N -0.644 120.547 121.223 -0.053 0.000 2.547 377 L HA 0.351 4.691 4.340 0.000 0.000 0.218 377 L C 0.021 176.875 176.870 -0.025 0.000 1.048 377 L CA 0.818 55.629 54.840 -0.048 0.000 0.859 377 L CB 0.732 42.760 42.059 -0.052 0.000 1.128 377 L HN -0.103 nan 8.230 nan 0.000 0.483 378 I N 1.441 122.031 120.570 0.033 0.000 2.362 378 I HA 0.272 4.442 4.170 0.000 0.000 0.289 378 I C -0.724 175.448 176.117 0.091 0.000 0.994 378 I CA -0.972 60.354 61.300 0.043 0.000 1.158 378 I CB 1.272 39.294 38.000 0.037 0.000 1.315 378 I HN 0.183 nan 8.210 nan 0.000 0.451 379 D N 4.249 124.661 120.400 0.020 0.000 2.451 379 D HA 0.233 4.873 4.640 0.000 0.000 0.259 379 D C 1.361 177.705 176.300 0.072 0.000 1.201 379 D CA -0.565 53.498 54.000 0.105 0.000 1.028 379 D CB 0.660 41.495 40.800 0.057 0.000 1.095 379 D HN 0.519 nan 8.370 nan 0.000 0.539 380 G N -0.758 108.141 108.800 0.165 0.000 2.440 380 G HA2 -0.358 3.602 3.960 0.000 0.000 0.218 380 G HA3 -0.358 3.602 3.960 0.000 0.000 0.218 380 G C 1.473 176.348 174.900 -0.042 0.000 1.154 380 G CA 0.998 46.131 45.100 0.056 0.000 0.767 380 G HN 0.577 nan 8.290 nan 0.000 0.552 381 R N 0.659 121.160 120.500 0.002 0.000 2.081 381 R HA -0.066 4.274 4.340 0.000 0.000 0.235 381 R C 2.419 178.700 176.300 -0.031 0.000 1.131 381 R CA 1.788 57.892 56.100 0.006 0.000 0.960 381 R CB -0.302 30.027 30.300 0.049 0.000 0.856 381 R HN 0.480 nan 8.270 nan 0.000 0.436 382 E N 0.165 120.335 120.200 -0.050 0.000 2.107 382 E HA -0.124 4.226 4.350 0.000 0.000 0.191 382 E C 2.068 178.445 176.600 -0.372 0.000 0.982 382 E CA 1.373 57.704 56.400 -0.115 0.000 0.809 382 E CB 0.037 29.753 29.700 0.028 0.000 0.756 382 E HN 0.491 nan 8.360 nan 0.000 0.459 383 S N 0.801 116.242 115.700 -0.432 0.000 2.368 383 S HA -0.113 4.357 4.470 0.000 0.000 0.224 383 S C 2.263 176.667 174.600 -0.326 0.000 1.029 383 S CA 0.903 58.745 58.200 -0.597 0.000 0.988 383 S CB -0.566 61.828 63.200 -1.344 0.000 0.838 383 S HN 0.041 nan 8.310 nan 0.000 0.462 384 V N 2.408 122.180 119.914 -0.236 0.000 2.358 384 V HA -0.009 4.111 4.120 0.000 0.000 0.246 384 V C 2.932 178.962 176.094 -0.106 0.000 1.047 384 V CA 1.821 64.054 62.300 -0.111 0.000 1.035 384 V CB -1.627 30.165 31.823 -0.052 0.000 0.658 384 V HN 0.657 nan 8.190 nan 0.000 0.452 385 G N -1.014 107.685 108.800 -0.168 0.000 2.422 385 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 385 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 385 G C 1.566 176.254 174.900 -0.353 0.000 1.146 385 G CA 0.926 45.934 45.100 -0.154 0.000 0.769 385 G HN 0.482 nan 8.290 nan 0.000 0.547 386 F N 0.590 120.028 119.950 -0.852 0.000 2.134 386 F HA 0.020 4.547 4.527 0.000 0.000 0.299 386 F C 2.252 177.913 175.800 -0.231 0.000 1.097 386 F CA 1.139 58.751 58.000 -0.646 0.000 1.264 386 F CB -0.145 38.503 39.000 -0.587 0.000 1.001 386 F HN 0.106 nan 8.300 nan 0.000 0.479 387 L N -0.365 120.903 121.223 0.076 0.000 2.109 387 L HA -0.071 4.269 4.340 0.000 0.000 0.207 387 L C 2.205 179.074 176.870 -0.001 0.000 1.086 387 L CA 1.227 56.114 54.840 0.079 0.000 0.760 387 L CB -0.763 41.359 42.059 0.106 0.000 0.910 387 L HN 0.046 nan 8.230 nan 0.000 0.437 388 V N -0.905 119.001 119.914 -0.015 0.000 2.407 388 V HA -0.279 3.841 4.120 0.000 0.000 0.248 388 V C 2.425 178.510 176.094 -0.014 0.000 1.055 388 V CA 2.113 64.414 62.300 0.002 0.000 1.049 388 V CB -0.755 31.078 31.823 0.017 0.000 0.662 388 V HN 0.509 nan 8.190 nan 0.000 0.455 389 T N 0.175 114.700 114.554 -0.049 0.000 2.746 389 T HA -0.117 4.233 4.350 0.000 0.000 0.267 389 T C 1.817 176.460 174.700 -0.095 0.000 1.039 389 T CA 1.675 63.740 62.100 -0.058 0.000 1.142 389 T CB -0.230 68.598 68.868 -0.066 0.000 0.866 389 T HN 0.337 nan 8.240 nan 0.000 0.444 390 I N 0.944 121.422 120.570 -0.153 0.000 2.179 390 I HA -0.193 3.977 4.170 0.000 0.000 0.242 390 I C 2.661 178.771 176.117 -0.012 0.000 1.088 390 I CA 1.332 62.572 61.300 -0.099 0.000 1.357 390 I CB -0.356 37.587 38.000 -0.094 0.000 1.051 390 I HN 0.222 nan 8.210 nan 0.000 0.409 391 K N 1.423 121.823 120.400 0.001 0.000 2.032 391 K HA -0.243 4.077 4.320 0.000 0.000 0.209 391 K C 1.895 178.510 176.600 0.024 0.000 1.048 391 K CA 1.893 58.194 56.287 0.024 0.000 0.927 391 K CB -0.086 32.432 32.500 0.031 0.000 0.712 391 K HN 0.361 nan 8.250 nan 0.000 0.441 392 E N 0.588 120.797 120.200 0.014 0.000 2.077 392 E HA -0.167 4.183 4.350 0.000 0.000 0.193 392 E C 2.092 178.706 176.600 0.024 0.000 0.989 392 E CA 1.285 57.695 56.400 0.017 0.000 0.800 392 E CB -0.081 29.626 29.700 0.013 0.000 0.746 392 E HN 0.340 nan 8.360 nan 0.000 0.452 393 L N 0.563 121.798 121.223 0.022 0.000 2.291 393 L HA -0.096 4.244 4.340 0.000 0.000 0.214 393 L C 2.219 179.138 176.870 0.081 0.000 1.120 393 L CA 0.492 55.356 54.840 0.039 0.000 0.799 393 L CB -0.165 41.906 42.059 0.020 0.000 0.925 393 L HN 0.153 nan 8.230 nan 0.000 0.446 394 L N -0.839 120.434 121.223 0.084 0.000 2.202 394 L HA -0.053 4.287 4.340 0.000 0.000 0.205 394 L C 2.262 179.166 176.870 0.057 0.000 1.083 394 L CA 0.774 55.681 54.840 0.111 0.000 0.790 394 L CB -0.264 41.880 42.059 0.141 0.000 0.942 394 L HN 0.232 nan 8.230 nan 0.000 0.452 395 E N -0.498 119.727 120.200 0.041 0.000 2.347 395 E HA -0.137 4.213 4.350 0.000 0.000 0.196 395 E C -0.047 176.565 176.600 0.020 0.000 1.008 395 E CA 0.530 56.943 56.400 0.021 0.000 0.852 395 E CB 0.227 29.938 29.700 0.018 0.000 0.783 395 E HN 0.182 nan 8.360 nan 0.000 0.505 396 D N -1.083 119.337 120.400 0.034 0.000 2.584 396 D HA 0.108 4.748 4.640 0.000 0.000 0.238 396 D C -2.348 173.987 176.300 0.058 0.000 1.302 396 D CA -1.847 52.176 54.000 0.038 0.000 0.884 396 D CB 1.017 41.834 40.800 0.029 0.000 1.456 396 D HN -0.267 nan 8.370 nan 0.000 0.528 397 P HA -0.114 nan 4.420 nan 0.000 0.218 397 P C 1.209 178.555 177.300 0.078 0.000 1.146 397 P CA 1.214 64.392 63.100 0.130 0.000 0.813 397 P CB 0.321 32.170 31.700 0.249 0.000 0.778 398 T N -1.002 113.590 114.554 0.062 0.000 2.881 398 T HA -0.134 4.216 4.350 0.000 0.000 0.270 398 T C 1.647 176.361 174.700 0.023 0.000 1.068 398 T CA 1.003 63.126 62.100 0.039 0.000 1.131 398 T CB -0.485 68.405 68.868 0.037 0.000 0.871 398 T HN 0.233 nan 8.240 nan 0.000 0.479 399 R N 0.469 120.983 120.500 0.024 0.000 2.193 399 R HA 0.072 4.412 4.340 0.000 0.000 0.229 399 R C 2.197 178.498 176.300 0.001 0.000 1.110 399 R CA 0.768 56.875 56.100 0.012 0.000 0.988 399 R CB -0.527 29.781 30.300 0.013 0.000 0.871 399 R HN 0.376 nan 8.270 nan 0.000 0.458 400 L N 0.080 121.305 121.223 0.003 0.000 2.131 400 L HA -0.179 4.161 4.340 0.000 0.000 0.210 400 L C 2.205 179.063 176.870 -0.021 0.000 1.092 400 L CA 0.700 55.531 54.840 -0.015 0.000 0.759 400 L CB -0.283 41.766 42.059 -0.016 0.000 0.903 400 L HN 0.212 nan 8.230 nan 0.000 0.435 401 L N -0.524 120.692 121.223 -0.012 0.000 2.072 401 L HA -0.127 4.213 4.340 0.000 0.000 0.205 401 L C 2.161 179.023 176.870 -0.013 0.000 1.079 401 L CA 1.659 56.490 54.840 -0.015 0.000 0.752 401 L CB -0.226 41.827 42.059 -0.009 0.000 0.906 401 L HN 0.085 nan 8.230 nan 0.000 0.436 402 L N -0.762 120.456 121.223 -0.008 0.000 2.240 402 L HA -0.017 4.323 4.340 0.000 0.000 0.211 402 L C 0.503 177.366 176.870 -0.012 0.000 1.106 402 L CA 0.824 55.660 54.840 -0.008 0.000 0.793 402 L CB -0.526 41.531 42.059 -0.002 0.000 0.927 402 L HN 0.391 nan 8.230 nan 0.000 0.446 403 D N 0.347 120.738 120.400 -0.016 0.000 2.778 403 D HA -0.132 4.508 4.640 0.000 0.000 0.246 403 D C -0.555 175.734 176.300 -0.018 0.000 1.107 403 D CA 0.763 54.749 54.000 -0.022 0.000 0.732 403 D CB -0.844 39.940 40.800 -0.027 0.000 1.055 403 D HN 0.170 nan 8.370 nan 0.000 0.429 404 V N 0.000 119.907 119.914 -0.012 0.000 2.409 404 V HA 0.000 4.120 4.120 0.000 0.000 0.244 404 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 404 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 404 V HN 0.000 nan 8.190 nan 0.000 0.556