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 1uxa_1_B DATA FIRST_RESID 183 DATA SEQUENCE TRTLWTTPDT SPNCTIAQDK DSKLTLVLTK CGSQILANVS LIVVAGKYHI DATA SEQUENCE INNKTNPKIK SFTIKLLFNK NGVLLDNSNL GKAYWNFRSG NSNVSTAYEK DATA SEQUENCE AIGFMPNLVA YPKPSNSKKY ARDIVYGTIY LGGKPDQPAV IKTTFNQETG DATA SEQUENCE CEYSITFNFS WSKTYENVEF ETTSFTFSYI AQE 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 183 T HA 0.000 nan 4.350 nan 0.000 0.228 183 T C 0.000 174.710 174.700 0.016 0.000 1.109 183 T CA 0.000 61.785 62.100 -0.524 0.000 1.349 183 T CB 0.000 68.480 68.868 -0.647 0.000 0.612 184 R N 0.903 121.436 120.500 0.055 0.000 2.276 184 R HA 0.197 4.537 4.340 0.000 0.000 0.196 184 R C -0.104 176.364 176.300 0.280 0.000 0.961 184 R CA 0.683 56.879 56.100 0.161 0.000 1.024 184 R CB 0.455 30.753 30.300 -0.003 0.000 0.940 184 R HN 0.104 nan 8.270 nan 0.000 0.480 185 T N 0.995 115.627 114.554 0.131 0.000 2.881 185 T HA 0.384 4.735 4.350 0.000 0.000 0.291 185 T C -0.758 173.737 174.700 -0.342 0.000 0.990 185 T CA -0.473 61.590 62.100 -0.061 0.000 0.976 185 T CB 1.863 70.571 68.868 -0.266 0.000 0.970 185 T HN -0.023 nan 8.240 nan 0.000 0.438 186 L N 5.030 125.888 121.223 -0.609 0.000 2.295 186 L HA 0.774 5.114 4.340 0.000 0.000 0.285 186 L C -0.722 175.805 176.870 -0.572 0.000 1.035 186 L CA -0.657 53.557 54.840 -1.043 0.000 0.806 186 L CB 0.996 42.094 42.059 -1.601 0.000 1.214 186 L HN 0.714 nan 8.230 nan 0.000 0.426 187 W N 1.640 122.482 121.300 -0.763 0.000 2.923 187 W HA 0.379 5.039 4.660 0.000 0.000 0.373 187 W C 0.086 176.598 176.519 -0.011 0.000 1.205 187 W CA -0.881 56.301 57.345 -0.271 0.000 1.180 187 W CB 0.356 29.775 29.460 -0.067 0.000 1.477 187 W HN 0.406 nan 8.180 nan 0.000 0.581 188 T N -1.485 113.219 114.554 0.249 0.000 3.107 188 T HA 0.343 4.693 4.350 0.000 0.000 0.249 188 T C 0.735 175.272 174.700 -0.273 0.000 1.096 188 T CA 0.953 63.151 62.100 0.162 0.000 1.012 188 T CB -0.983 68.006 68.868 0.202 0.000 0.977 188 T HN 1.741 nan 8.240 nan 0.000 0.527 189 T N -0.554 113.361 114.554 -1.065 0.000 0.541 189 T HA -0.082 4.268 4.350 0.000 0.000 0.774 189 T C -2.700 171.436 174.700 -0.940 0.000 0.992 189 T CA -0.097 61.150 62.100 -1.422 0.000 4.077 189 T CB -1.452 67.075 68.868 -0.569 0.000 2.303 189 T HN 0.205 nan 8.240 nan 0.000 0.398 190 P HA 0.212 nan 4.420 nan 0.000 0.261 190 P C 0.230 177.388 177.300 -0.236 0.000 1.352 190 P CA 0.545 63.400 63.100 -0.409 0.000 0.891 190 P CB -0.251 31.269 31.700 -0.300 0.000 1.383 191 D N 0.240 120.492 120.400 -0.246 0.000 2.398 191 D HA 0.041 4.681 4.640 0.000 0.000 0.264 191 D C 0.885 177.105 176.300 -0.134 0.000 1.263 191 D CA 0.009 53.909 54.000 -0.165 0.000 1.037 191 D CB -0.502 40.193 40.800 -0.176 0.000 1.101 191 D HN -0.124 nan 8.370 nan 0.000 0.551 192 T N -3.820 110.670 114.554 -0.107 0.000 3.174 192 T HA 0.257 4.607 4.350 0.000 0.000 0.269 192 T C 0.050 174.696 174.700 -0.089 0.000 1.017 192 T CA -0.711 61.338 62.100 -0.085 0.000 0.899 192 T CB -0.738 68.092 68.868 -0.062 0.000 1.077 192 T HN 0.222 nan 8.240 nan 0.000 0.552 193 S N 4.208 119.838 115.700 -0.117 0.000 2.510 193 S HA 0.302 4.772 4.470 0.000 0.000 0.279 193 S C -2.381 172.169 174.600 -0.083 0.000 1.284 193 S CA -0.738 57.394 58.200 -0.114 0.000 1.059 193 S CB 0.401 63.493 63.200 -0.180 0.000 0.901 193 S HN 0.319 nan 8.310 nan 0.000 0.491 194 P HA 0.087 nan 4.420 nan 0.000 0.264 194 P C 0.192 177.490 177.300 -0.003 0.000 1.193 194 P CA 0.088 63.165 63.100 -0.038 0.000 0.763 194 P CB 0.276 31.949 31.700 -0.046 0.000 0.810 195 N N 1.024 119.732 118.700 0.014 0.000 2.167 195 N HA 0.104 4.844 4.740 0.000 0.000 0.234 195 N C -1.110 174.425 175.510 0.042 0.000 1.312 195 N CA -0.164 52.923 53.050 0.061 0.000 0.861 195 N CB -0.336 38.209 38.487 0.096 0.000 1.217 195 N HN 0.280 nan 8.380 nan 0.000 0.504 196 C N 0.428 119.735 119.300 0.011 0.000 2.783 196 C HA 0.750 5.211 4.460 0.000 0.000 0.312 196 C C -1.077 173.903 174.990 -0.017 0.000 1.182 196 C CA -0.061 58.958 59.018 0.001 0.000 1.432 196 C CB 1.033 28.777 27.740 0.006 0.000 1.933 196 C HN 0.374 nan 8.230 nan 0.000 0.473 197 T N 6.108 120.653 114.554 -0.015 0.000 2.788 197 T HA 0.420 4.770 4.350 0.000 0.000 0.296 197 T C 0.839 175.527 174.700 -0.019 0.000 1.009 197 T CA -0.164 61.923 62.100 -0.020 0.000 0.949 197 T CB 0.919 69.779 68.868 -0.013 0.000 0.946 197 T HN 0.584 nan 8.240 nan 0.000 0.453 198 I N 1.432 121.978 120.570 -0.040 0.000 2.726 198 I HA 0.201 4.371 4.170 0.000 0.000 0.243 198 I C 2.319 178.456 176.117 0.033 0.000 1.082 198 I CA 0.390 61.663 61.300 -0.046 0.000 1.447 198 I CB -0.058 37.799 38.000 -0.238 0.000 1.250 198 I HN 0.653 nan 8.210 nan 0.000 0.453 199 A N -0.361 122.494 122.820 0.058 0.000 2.127 199 A HA 0.218 4.538 4.320 0.000 0.000 0.204 199 A C 0.655 178.246 177.584 0.011 0.000 1.243 199 A CA 0.099 52.181 52.037 0.074 0.000 0.887 199 A CB 0.159 19.194 19.000 0.057 0.000 0.933 199 A HN 0.495 nan 8.150 nan 0.000 0.479 200 Q N -0.577 119.218 119.800 -0.009 0.000 2.511 200 Q HA 0.448 4.788 4.340 0.000 0.000 0.289 200 Q C -1.662 174.325 176.000 -0.023 0.000 1.021 200 Q CA -0.853 54.938 55.803 -0.019 0.000 0.785 200 Q CB 0.734 29.455 28.738 -0.029 0.000 1.472 200 Q HN 0.036 nan 8.270 nan 0.000 0.411 201 D N 1.456 121.844 120.400 -0.020 0.000 2.586 201 D HA -0.057 4.583 4.640 0.000 0.000 0.234 201 D C -0.519 175.766 176.300 -0.024 0.000 1.132 201 D CA 0.915 54.904 54.000 -0.018 0.000 0.860 201 D CB 0.342 41.134 40.800 -0.013 0.000 1.159 201 D HN 0.564 nan 8.370 nan 0.000 0.490 202 K N 2.550 122.937 120.400 -0.021 0.000 3.278 202 K HA -0.212 4.108 4.320 0.000 0.000 0.270 202 K C -0.266 176.305 176.600 -0.048 0.000 0.955 202 K CA 0.844 57.116 56.287 -0.024 0.000 0.723 202 K CB -0.964 31.529 32.500 -0.013 0.000 1.382 202 K HN 0.648 nan 8.250 nan 0.000 0.461 203 D N -0.651 119.714 120.400 -0.058 0.000 2.339 203 D HA -0.012 4.628 4.640 0.000 0.000 0.217 203 D C 0.262 176.499 176.300 -0.104 0.000 1.050 203 D CA 0.385 54.334 54.000 -0.085 0.000 0.856 203 D CB 0.306 41.059 40.800 -0.079 0.000 0.922 203 D HN 0.269 nan 8.370 nan 0.000 0.518 204 S N -1.549 114.102 115.700 -0.083 0.000 2.565 204 S HA 0.537 5.007 4.470 0.000 0.000 0.269 204 S C -1.166 173.403 174.600 -0.051 0.000 1.153 204 S CA -1.246 56.906 58.200 -0.081 0.000 0.835 204 S CB 2.238 65.373 63.200 -0.108 0.000 1.122 204 S HN 0.035 nan 8.310 nan 0.000 0.462 205 K N 1.311 121.686 120.400 -0.043 0.000 2.367 205 K HA 0.625 4.945 4.320 0.000 0.000 0.263 205 K C -1.358 175.236 176.600 -0.010 0.000 1.000 205 K CA -0.812 55.459 56.287 -0.027 0.000 0.891 205 K CB 0.904 33.381 32.500 -0.038 0.000 1.117 205 K HN 0.685 nan 8.250 nan 0.000 0.443 206 L N 4.233 125.462 121.223 0.011 0.000 2.265 206 L HA 0.453 4.793 4.340 0.000 0.000 0.288 206 L C -0.949 175.952 176.870 0.051 0.000 1.058 206 L CA 0.490 55.349 54.840 0.031 0.000 0.809 206 L CB 1.149 43.240 42.059 0.054 0.000 1.179 206 L HN 0.726 nan 8.230 nan 0.000 0.429 207 T N 6.858 121.442 114.554 0.050 0.000 2.743 207 T HA 0.564 4.914 4.350 0.000 0.000 0.292 207 T C -0.850 173.928 174.700 0.130 0.000 0.972 207 T CA -0.169 61.968 62.100 0.061 0.000 0.967 207 T CB 0.733 69.616 68.868 0.026 0.000 0.926 207 T HN 0.469 nan 8.240 nan 0.000 0.459 208 L N 5.176 126.534 121.223 0.225 0.000 2.438 208 L HA 0.740 5.080 4.340 0.000 0.000 0.270 208 L C -1.390 175.741 176.870 0.434 0.000 0.972 208 L CA -0.640 54.405 54.840 0.341 0.000 0.831 208 L CB 1.844 44.166 42.059 0.438 0.000 1.273 208 L HN 0.421 nan 8.230 nan 0.000 0.405 209 V N 6.239 126.369 119.914 0.361 0.000 2.483 209 V HA 0.505 4.625 4.120 0.000 0.000 0.297 209 V C -0.404 175.847 176.094 0.262 0.000 1.027 209 V CA -0.526 61.987 62.300 0.354 0.000 0.855 209 V CB 1.702 33.724 31.823 0.331 0.000 0.995 209 V HN 0.597 nan 8.190 nan 0.000 0.424 210 L N 4.232 125.602 121.223 0.245 0.000 2.298 210 L HA 0.599 4.939 4.340 0.000 0.000 0.284 210 L C -0.087 176.910 176.870 0.211 0.000 1.013 210 L CA -0.142 54.840 54.840 0.236 0.000 0.824 210 L CB 1.872 44.166 42.059 0.391 0.000 1.221 210 L HN 0.575 nan 8.230 nan 0.000 0.418 211 T N 2.577 117.191 114.554 0.101 0.000 2.786 211 T HA 0.219 4.569 4.350 0.000 0.000 0.283 211 T C -0.179 174.483 174.700 -0.063 0.000 0.992 211 T CA -0.572 61.565 62.100 0.062 0.000 0.954 211 T CB 1.580 70.441 68.868 -0.012 0.000 0.934 211 T HN 0.369 nan 8.240 nan 0.000 0.440 212 K N 2.356 122.689 120.400 -0.112 0.000 2.316 212 K HA 0.318 4.638 4.320 0.000 0.000 0.289 212 K C -0.803 175.651 176.600 -0.243 0.000 1.070 212 K CA -0.467 55.596 56.287 -0.374 0.000 0.928 212 K CB 0.108 32.157 32.500 -0.752 0.000 1.039 212 K HN 0.625 nan 8.250 nan 0.000 0.480 213 C N 5.266 124.425 119.300 -0.235 0.000 2.376 213 C HA 0.462 4.922 4.460 0.000 0.000 0.341 213 C C 0.988 175.870 174.990 -0.181 0.000 1.106 213 C CA -0.258 58.657 59.018 -0.173 0.000 1.631 213 C CB -0.940 26.713 27.740 -0.145 0.000 1.649 213 C HN 1.204 nan 8.230 nan 0.000 0.456 214 G N 2.985 111.673 108.800 -0.186 0.000 2.596 214 G HA2 -0.311 3.649 3.960 0.000 0.000 0.304 214 G HA3 -0.311 3.649 3.960 0.000 0.000 0.304 214 G C 1.211 175.993 174.900 -0.197 0.000 1.189 214 G CA 0.571 45.570 45.100 -0.169 0.000 0.986 214 G HN 0.566 nan 8.290 nan 0.000 0.548 215 S N 1.131 116.736 115.700 -0.159 0.000 2.561 215 S HA 0.190 4.660 4.470 0.000 0.000 0.225 215 S C 0.994 175.487 174.600 -0.179 0.000 0.977 215 S CA 1.474 59.582 58.200 -0.153 0.000 0.926 215 S CB 0.109 63.243 63.200 -0.109 0.000 0.769 215 S HN 0.557 nan 8.310 nan 0.000 0.533 216 Q N 0.537 120.214 119.800 -0.206 0.000 2.365 216 Q HA 0.451 4.791 4.340 0.000 0.000 0.269 216 Q C -1.275 174.507 176.000 -0.363 0.000 1.061 216 Q CA -0.671 54.982 55.803 -0.250 0.000 0.816 216 Q CB 1.424 30.059 28.738 -0.172 0.000 1.325 216 Q HN 0.139 nan 8.270 nan 0.000 0.446 217 I N 3.175 123.399 120.570 -0.577 0.000 2.336 217 I HA 0.211 4.381 4.170 0.000 0.000 0.292 217 I C -0.380 175.429 176.117 -0.514 0.000 0.991 217 I CA -0.670 60.240 61.300 -0.650 0.000 1.227 217 I CB 0.925 38.253 38.000 -1.119 0.000 1.366 217 I HN 0.482 nan 8.210 nan 0.000 0.466 218 L N 7.089 128.122 121.223 -0.316 0.000 2.265 218 L HA 0.703 5.043 4.340 0.000 0.000 0.288 218 L C -0.027 176.689 176.870 -0.256 0.000 1.058 218 L CA 0.029 54.717 54.840 -0.254 0.000 0.809 218 L CB 0.935 42.897 42.059 -0.162 0.000 1.179 218 L HN 0.703 nan 8.230 nan 0.000 0.429 219 A N 5.231 127.794 122.820 -0.428 0.000 2.350 219 A HA 0.645 4.965 4.320 0.000 0.000 0.324 219 A C -0.926 176.442 177.584 -0.361 0.000 1.118 219 A CA -0.725 51.041 52.037 -0.451 0.000 0.783 219 A CB 0.878 19.276 19.000 -1.003 0.000 1.236 219 A HN 0.768 nan 8.150 nan 0.000 0.457 220 N N 1.331 119.996 118.700 -0.059 0.000 2.295 220 N HA 0.564 5.304 4.740 0.000 0.000 0.293 220 N C -2.159 173.457 175.510 0.177 0.000 1.040 220 N CA -0.159 52.922 53.050 0.050 0.000 0.840 220 N CB 2.154 40.681 38.487 0.067 0.000 1.468 220 N HN 0.575 nan 8.380 nan 0.000 0.478 221 V N 2.054 122.116 119.914 0.247 0.000 2.971 221 V HA 0.789 4.909 4.120 0.000 0.000 0.309 221 V C -1.069 175.152 176.094 0.211 0.000 1.130 221 V CA -0.222 62.212 62.300 0.223 0.000 0.964 221 V CB 2.119 34.074 31.823 0.220 0.000 1.029 221 V HN 0.934 nan 8.190 nan 0.000 0.427 222 S N 5.299 121.086 115.700 0.146 0.000 2.625 222 S HA 0.870 5.340 4.470 0.000 0.000 0.271 222 S C -1.686 172.973 174.600 0.100 0.000 1.161 222 S CA -0.767 57.522 58.200 0.148 0.000 0.820 222 S CB 1.796 65.064 63.200 0.115 0.000 1.137 222 S HN 1.479 nan 8.310 nan 0.000 0.470 223 L N 0.657 121.928 121.223 0.080 0.000 2.455 223 L HA 0.751 5.091 4.340 0.000 0.000 0.264 223 L C -1.961 174.926 176.870 0.029 0.000 0.968 223 L CA -0.579 54.270 54.840 0.016 0.000 0.827 223 L CB 1.666 43.653 42.059 -0.120 0.000 1.317 223 L HN 0.893 nan 8.230 nan 0.000 0.407 224 I N 5.417 125.993 120.570 0.011 0.000 2.410 224 I HA 0.427 4.598 4.170 0.000 0.000 0.286 224 I C -0.712 175.406 176.117 0.002 0.000 1.009 224 I CA -0.819 60.492 61.300 0.017 0.000 1.111 224 I CB 1.929 39.925 38.000 -0.008 0.000 1.262 224 I HN 0.256 nan 8.210 nan 0.000 0.443 225 V N 6.881 126.825 119.914 0.049 0.000 2.509 225 V HA 0.134 4.254 4.120 0.000 0.000 0.284 225 V C 0.879 176.944 176.094 -0.048 0.000 1.047 225 V CA -0.278 62.015 62.300 -0.011 0.000 0.952 225 V CB 1.584 33.415 31.823 0.013 0.000 0.988 225 V HN 0.680 nan 8.190 nan 0.000 0.469 226 V N 1.151 120.934 119.914 -0.219 0.000 3.635 226 V HA 0.810 4.930 4.120 0.000 0.000 0.266 226 V C 0.488 176.091 176.094 -0.817 0.000 1.316 226 V CA 0.736 62.756 62.300 -0.467 0.000 1.060 226 V CB 0.128 31.797 31.823 -0.256 0.000 0.820 226 V HN 0.985 nan 8.190 nan 0.000 0.447 227 A N -1.132 121.416 122.820 -0.452 0.000 2.581 227 A HA 0.858 5.178 4.320 0.000 0.000 0.290 227 A C 0.285 177.823 177.584 -0.078 0.000 1.119 227 A CA 0.071 51.950 52.037 -0.264 0.000 0.670 227 A CB 0.626 19.523 19.000 -0.172 0.000 1.280 227 A HN 2.017 nan 8.150 nan 0.000 0.425 228 G N -0.066 108.716 108.800 -0.031 0.000 2.725 228 G HA2 -0.107 3.853 3.960 0.000 0.000 0.220 228 G HA3 -0.107 3.853 3.960 0.000 0.000 0.220 228 G C 0.745 175.601 174.900 -0.073 0.000 1.357 228 G CA 0.789 45.859 45.100 -0.049 0.000 0.866 228 G HN 1.563 nan 8.290 nan 0.000 0.548 229 K N -1.059 119.224 120.400 -0.195 0.000 2.160 229 K HA -0.098 4.223 4.320 0.000 0.000 0.206 229 K C 1.657 177.967 176.600 -0.482 0.000 1.047 229 K CA 2.399 58.457 56.287 -0.381 0.000 0.930 229 K CB -0.226 31.921 32.500 -0.589 0.000 0.720 229 K HN 0.537 nan 8.250 nan 0.000 0.450 230 Y N -0.881 119.353 120.300 -0.111 0.000 2.524 230 Y HA 0.086 4.636 4.550 0.000 0.000 0.266 230 Y C 1.771 177.627 175.900 -0.073 0.000 1.180 230 Y CA -0.084 57.910 58.100 -0.177 0.000 1.244 230 Y CB -0.156 37.931 38.460 -0.622 0.000 1.125 230 Y HN 0.248 nan 8.280 nan 0.000 0.524 231 H N -0.109 118.940 119.070 -0.035 0.000 2.307 231 H HA 0.040 4.596 4.556 0.000 0.000 0.303 231 H C -0.014 175.323 175.328 0.014 0.000 1.073 231 H CA 0.892 56.933 56.048 -0.012 0.000 1.338 231 H CB 0.392 30.132 29.762 -0.037 0.000 1.389 231 H HN -0.069 nan 8.280 nan 0.000 0.503 232 I N 3.059 123.530 120.570 -0.164 0.000 2.382 232 I HA 0.159 4.329 4.170 0.000 0.000 0.285 232 I C -0.439 175.647 176.117 -0.051 0.000 1.007 232 I CA -0.687 60.486 61.300 -0.212 0.000 1.142 232 I CB 1.397 39.236 38.000 -0.268 0.000 1.289 232 I HN 0.173 nan 8.210 nan 0.000 0.453 233 I N 6.176 126.741 120.570 -0.008 0.000 2.371 233 I HA 0.266 4.436 4.170 0.000 0.000 0.290 233 I C 0.423 176.604 176.117 0.106 0.000 1.028 233 I CA -0.056 61.304 61.300 0.100 0.000 1.345 233 I CB 0.515 38.565 38.000 0.083 0.000 1.407 233 I HN 0.508 nan 8.210 nan 0.000 0.501 234 N N 5.704 124.487 118.700 0.138 0.000 2.581 234 N HA 0.214 4.954 4.740 0.000 0.000 0.279 234 N C -0.035 175.565 175.510 0.150 0.000 1.124 234 N CA -0.232 52.891 53.050 0.122 0.000 0.833 234 N CB 0.655 39.179 38.487 0.062 0.000 1.338 234 N HN 0.470 nan 8.380 nan 0.000 0.533 235 N N 1.340 120.156 118.700 0.194 0.000 2.461 235 N HA 0.050 4.790 4.740 0.000 0.000 0.188 235 N C 1.076 176.648 175.510 0.103 0.000 1.134 235 N CA 0.400 53.556 53.050 0.177 0.000 0.878 235 N CB 0.713 39.338 38.487 0.230 0.000 0.972 235 N HN 0.440 nan 8.380 nan 0.000 0.456 236 K N -0.196 120.255 120.400 0.084 0.000 2.098 236 K HA 0.042 4.362 4.320 0.000 0.000 0.203 236 K C 1.588 178.215 176.600 0.046 0.000 1.051 236 K CA 1.089 57.409 56.287 0.055 0.000 0.957 236 K CB 0.108 32.636 32.500 0.047 0.000 0.738 236 K HN 0.110 nan 8.250 nan 0.000 0.447 237 T N 1.261 115.844 114.554 0.049 0.000 2.851 237 T HA 0.003 4.353 4.350 0.000 0.000 0.262 237 T C 0.679 175.402 174.700 0.038 0.000 1.043 237 T CA 0.806 62.928 62.100 0.036 0.000 1.140 237 T CB 0.016 68.903 68.868 0.030 0.000 0.872 237 T HN 0.152 nan 8.240 nan 0.000 0.446 238 N N 1.555 120.290 118.700 0.058 0.000 2.841 238 N HA 0.215 4.955 4.740 0.000 0.000 0.257 238 N C -2.564 172.994 175.510 0.079 0.000 1.396 238 N CA -1.117 51.968 53.050 0.057 0.000 0.823 238 N CB 1.955 40.477 38.487 0.058 0.000 1.162 238 N HN 0.129 nan 8.380 nan 0.000 0.503 239 P HA -0.105 nan 4.420 nan 0.000 0.221 239 P C 0.946 178.266 177.300 0.032 0.000 1.145 239 P CA 1.266 64.394 63.100 0.047 0.000 0.795 239 P CB 0.421 32.136 31.700 0.025 0.000 0.775 240 K N -1.220 119.198 120.400 0.029 0.000 2.393 240 K HA 0.156 4.476 4.320 0.000 0.000 0.193 240 K C 0.553 177.162 176.600 0.015 0.000 1.026 240 K CA 0.023 56.315 56.287 0.007 0.000 1.064 240 K CB 0.176 32.678 32.500 0.004 0.000 0.833 240 K HN 0.218 nan 8.250 nan 0.000 0.521 241 I N 2.467 123.085 120.570 0.080 0.000 2.329 241 I HA 0.012 4.182 4.170 0.000 0.000 0.295 241 I C 0.747 176.911 176.117 0.078 0.000 1.109 241 I CA 0.279 61.678 61.300 0.166 0.000 1.297 241 I CB 0.413 38.561 38.000 0.246 0.000 1.433 241 I HN -0.072 nan 8.210 nan 0.000 0.509 242 K N 3.596 123.824 120.400 -0.287 0.000 2.554 242 K HA 0.221 4.541 4.320 0.000 0.000 0.211 242 K C -0.237 175.531 176.600 -1.386 0.000 1.226 242 K CA 0.104 55.741 56.287 -1.083 0.000 1.025 242 K CB 0.994 33.114 32.500 -0.634 0.000 1.021 242 K HN 0.669 nan 8.250 nan 0.000 0.600 243 S N 0.023 115.341 115.700 -0.636 0.000 2.595 243 S HA 0.757 5.227 4.470 0.000 0.000 0.270 243 S C -1.048 173.502 174.600 -0.084 0.000 1.145 243 S CA -0.986 56.977 58.200 -0.395 0.000 0.825 243 S CB 1.394 64.411 63.200 -0.304 0.000 1.107 243 S HN 0.127 nan 8.310 nan 0.000 0.461 244 F N -1.844 117.988 119.950 -0.196 0.000 2.741 244 F HA 0.862 5.389 4.527 0.000 0.000 0.311 244 F C -1.229 174.506 175.800 -0.109 0.000 1.149 244 F CA -0.778 57.038 58.000 -0.306 0.000 0.930 244 F CB 1.218 39.656 39.000 -0.936 0.000 1.312 244 F HN 0.623 nan 8.300 nan 0.000 0.450 245 T N 2.624 117.252 114.554 0.123 0.000 2.861 245 T HA 0.686 5.036 4.350 0.000 0.000 0.287 245 T C -0.885 173.928 174.700 0.187 0.000 1.003 245 T CA -0.448 61.709 62.100 0.096 0.000 0.977 245 T CB 1.689 70.555 68.868 -0.003 0.000 0.996 245 T HN 0.622 nan 8.240 nan 0.000 0.448 246 I N 3.073 123.784 120.570 0.235 0.000 2.389 246 I HA 0.401 4.571 4.170 0.000 0.000 0.288 246 I C -0.162 176.032 176.117 0.128 0.000 0.999 246 I CA -0.779 60.660 61.300 0.232 0.000 1.129 246 I CB 1.490 39.720 38.000 0.384 0.000 1.288 246 I HN 0.320 nan 8.210 nan 0.000 0.444 247 K N 6.721 127.135 120.400 0.024 0.000 2.244 247 K HA 0.625 4.946 4.320 0.000 0.000 0.260 247 K C -1.366 175.153 176.600 -0.134 0.000 0.951 247 K CA -0.843 55.401 56.287 -0.071 0.000 0.826 247 K CB 2.343 34.793 32.500 -0.084 0.000 1.108 247 K HN 0.285 nan 8.250 nan 0.000 0.433 248 L N 4.329 125.428 121.223 -0.206 0.000 2.298 248 L HA 0.415 4.755 4.340 0.000 0.000 0.284 248 L C -0.879 175.662 176.870 -0.547 0.000 1.013 248 L CA -0.226 54.358 54.840 -0.427 0.000 0.824 248 L CB 0.949 42.786 42.059 -0.371 0.000 1.221 248 L HN 0.414 nan 8.230 nan 0.000 0.418 249 L N 3.755 124.616 121.223 -0.604 0.000 2.317 249 L HA 0.643 4.984 4.340 0.000 0.000 0.281 249 L C -0.888 175.677 176.870 -0.508 0.000 1.024 249 L CA -0.395 54.222 54.840 -0.372 0.000 0.810 249 L CB 1.195 43.145 42.059 -0.180 0.000 1.240 249 L HN 0.288 nan 8.230 nan 0.000 0.427 250 F N 0.674 120.701 119.950 0.128 0.000 2.576 250 F HA 0.426 4.953 4.527 0.000 0.000 0.313 250 F C 0.300 176.227 175.800 0.212 0.000 1.078 250 F CA -0.953 57.171 58.000 0.206 0.000 0.921 250 F CB 1.611 40.802 39.000 0.319 0.000 1.232 250 F HN 0.549 nan 8.300 nan 0.000 0.459 251 N N 0.733 119.670 118.700 0.394 0.000 2.443 251 N HA 0.248 4.989 4.740 0.000 0.000 0.294 251 N C 0.349 176.060 175.510 0.335 0.000 1.289 251 N CA -0.517 52.693 53.050 0.265 0.000 0.966 251 N CB 0.419 39.015 38.487 0.181 0.000 1.122 251 N HN 0.524 nan 8.380 nan 0.000 0.569 252 K N -1.191 119.346 120.400 0.229 0.000 2.283 252 K HA 0.040 4.360 4.320 0.000 0.000 0.202 252 K C 0.396 177.192 176.600 0.327 0.000 1.048 252 K CA 0.906 57.349 56.287 0.260 0.000 0.948 252 K CB -0.188 32.400 32.500 0.147 0.000 0.742 252 K HN 0.415 nan 8.250 nan 0.000 0.458 253 N N -0.248 118.623 118.700 0.284 0.000 2.336 253 N HA 0.015 4.755 4.740 0.000 0.000 0.189 253 N C 0.735 176.446 175.510 0.335 0.000 1.113 253 N CA 0.822 54.034 53.050 0.271 0.000 0.858 253 N CB 1.139 39.763 38.487 0.228 0.000 0.970 253 N HN 0.341 nan 8.380 nan 0.000 0.471 254 G N -0.145 108.889 108.800 0.390 0.000 2.143 254 G HA2 -0.263 3.697 3.960 0.000 0.000 0.249 254 G HA3 -0.263 3.697 3.960 0.000 0.000 0.249 254 G C -0.028 175.262 174.900 0.651 0.000 0.981 254 G CA 0.214 45.537 45.100 0.372 0.000 0.665 254 G HN 0.183 nan 8.290 nan 0.000 0.528 255 V N 1.200 121.452 119.914 0.564 0.000 2.546 255 V HA 0.559 4.680 4.120 0.000 0.000 0.284 255 V C 0.971 177.326 176.094 0.435 0.000 1.050 255 V CA -0.656 61.889 62.300 0.408 0.000 0.981 255 V CB 1.642 33.537 31.823 0.120 0.000 0.990 255 V HN 0.435 nan 8.190 nan 0.000 0.474 256 L N 5.844 127.278 121.223 0.351 0.000 2.410 256 L HA 0.284 4.624 4.340 0.000 0.000 0.273 256 L C -0.132 176.711 176.870 -0.044 0.000 1.144 256 L CA 0.663 55.523 54.840 0.033 0.000 0.863 256 L CB 0.183 42.212 42.059 -0.051 0.000 1.140 256 L HN 0.479 nan 8.230 nan 0.000 0.463 257 L N 4.750 125.902 121.223 -0.118 0.000 2.397 257 L HA 0.190 4.530 4.340 0.000 0.000 0.271 257 L C 1.237 178.051 176.870 -0.093 0.000 1.148 257 L CA -0.433 54.363 54.840 -0.073 0.000 0.825 257 L CB 0.703 42.725 42.059 -0.062 0.000 1.117 257 L HN 0.724 nan 8.230 nan 0.000 0.456 258 D N 1.008 121.374 120.400 -0.058 0.000 2.351 258 D HA -0.174 4.467 4.640 0.000 0.000 0.216 258 D C 0.747 177.011 176.300 -0.059 0.000 0.968 258 D CA 0.655 54.622 54.000 -0.055 0.000 0.899 258 D CB -0.299 40.480 40.800 -0.036 0.000 0.907 258 D HN 0.620 nan 8.370 nan 0.000 0.514 259 N N 0.546 119.208 118.700 -0.063 0.000 2.370 259 N HA -0.046 4.695 4.740 0.000 0.000 0.198 259 N C -0.047 175.417 175.510 -0.077 0.000 1.156 259 N CA -0.194 52.822 53.050 -0.057 0.000 0.839 259 N CB -0.062 38.398 38.487 -0.045 0.000 0.989 259 N HN -0.117 nan 8.380 nan 0.000 0.468 260 S N 1.061 116.694 115.700 -0.113 0.000 2.593 260 S HA 0.117 4.587 4.470 0.000 0.000 0.269 260 S C 0.986 175.530 174.600 -0.093 0.000 1.334 260 S CA -0.499 57.615 58.200 -0.144 0.000 1.015 260 S CB 0.711 63.767 63.200 -0.239 0.000 0.912 260 S HN 0.315 nan 8.310 nan 0.000 0.541 261 N N 0.155 118.813 118.700 -0.070 0.000 2.331 261 N HA 0.013 4.754 4.740 0.000 0.000 0.180 261 N C 0.125 175.615 175.510 -0.034 0.000 1.019 261 N CA 0.262 53.293 53.050 -0.031 0.000 0.881 261 N CB -0.130 38.362 38.487 0.010 0.000 0.972 261 N HN 0.404 nan 8.380 nan 0.000 0.435 262 L N 0.962 122.145 121.223 -0.066 0.000 2.331 262 L HA 0.413 4.754 4.340 0.000 0.000 0.278 262 L C 0.608 177.441 176.870 -0.062 0.000 1.106 262 L CA -0.442 54.360 54.840 -0.065 0.000 0.824 262 L CB 0.430 42.402 42.059 -0.145 0.000 1.142 262 L HN 0.013 nan 8.230 nan 0.000 0.443 263 G N 3.505 112.305 108.800 -0.000 0.000 2.483 263 G HA2 0.169 4.129 3.960 0.000 0.000 0.248 263 G HA3 0.169 4.129 3.960 0.000 0.000 0.248 263 G C 0.370 175.294 174.900 0.040 0.000 1.248 263 G CA -0.457 44.654 45.100 0.017 0.000 0.838 263 G HN 0.860 nan 8.290 nan 0.000 0.566 264 K N 1.496 121.905 120.400 0.015 0.000 2.296 264 K HA 0.028 4.348 4.320 0.000 0.000 0.200 264 K C 2.714 179.331 176.600 0.028 0.000 1.048 264 K CA 0.817 57.132 56.287 0.047 0.000 0.966 264 K CB 0.106 32.604 32.500 -0.003 0.000 0.754 264 K HN 0.494 nan 8.250 nan 0.000 0.466 265 A N 0.673 123.455 122.820 -0.063 0.000 1.917 265 A HA -0.183 4.137 4.320 0.000 0.000 0.219 265 A C 1.135 178.407 177.584 -0.521 0.000 1.182 265 A CA 1.423 53.267 52.037 -0.320 0.000 0.633 265 A CB -0.462 18.296 19.000 -0.403 0.000 0.819 265 A HN 0.388 nan 8.150 nan 0.000 0.448 266 Y N -2.940 117.442 120.300 0.137 0.000 2.696 266 Y HA 0.203 4.753 4.550 0.000 0.000 0.260 266 Y C 0.095 176.146 175.900 0.250 0.000 1.165 266 Y CA -0.786 57.401 58.100 0.145 0.000 1.189 266 Y CB 0.365 38.871 38.460 0.076 0.000 1.180 266 Y HN 0.532 nan 8.280 nan 0.000 0.538 267 W N 2.990 124.375 121.300 0.142 0.000 2.283 267 W HA 0.455 5.116 4.660 0.000 0.000 0.317 267 W C -1.247 175.393 176.519 0.202 0.000 1.042 267 W CA -0.121 57.331 57.345 0.177 0.000 1.348 267 W CB 0.834 30.396 29.460 0.171 0.000 1.216 267 W HN 0.105 nan 8.180 nan 0.000 0.404 268 N N 3.628 122.215 118.700 -0.187 0.000 3.227 268 N HA 0.287 5.027 4.740 0.000 0.000 0.241 268 N C -1.484 173.785 175.510 -0.403 0.000 1.480 268 N CA -0.627 52.309 53.050 -0.189 0.000 0.886 268 N CB 0.783 39.329 38.487 0.099 0.000 1.406 268 N HN 0.098 nan 8.380 nan 0.000 0.514 269 F N 1.506 121.333 119.950 -0.205 0.000 2.518 269 F HA 0.259 4.786 4.527 0.000 0.000 0.359 269 F C 1.739 177.413 175.800 -0.210 0.000 1.118 269 F CA 0.074 57.885 58.000 -0.314 0.000 1.287 269 F CB 0.402 39.244 39.000 -0.265 0.000 1.132 269 F HN 0.259 nan 8.300 nan 0.000 0.587 270 R N 1.299 121.641 120.500 -0.263 0.000 2.641 270 R HA 0.369 4.709 4.340 0.000 0.000 0.269 270 R C -0.675 175.545 176.300 -0.134 0.000 1.074 270 R CA -0.024 55.822 56.100 -0.423 0.000 1.133 270 R CB 0.689 30.255 30.300 -1.224 0.000 1.029 270 R HN 0.633 nan 8.270 nan 0.000 0.488 271 S N 2.437 118.135 115.700 -0.002 0.000 2.511 271 S HA 0.445 4.915 4.470 0.000 0.000 0.233 271 S C -0.002 174.650 174.600 0.087 0.000 1.104 271 S CA 0.264 58.483 58.200 0.031 0.000 1.129 271 S CB 0.488 63.734 63.200 0.077 0.000 1.159 271 S HN 1.177 nan 8.310 nan 0.000 0.451 272 G N 5.029 113.852 108.800 0.039 0.000 2.583 272 G HA2 -0.301 3.659 3.960 0.000 0.000 0.292 272 G HA3 -0.301 3.659 3.960 0.000 0.000 0.292 272 G C 0.324 175.375 174.900 0.251 0.000 1.203 272 G CA 0.443 45.601 45.100 0.098 0.000 0.987 272 G HN 0.654 nan 8.290 nan 0.000 0.554 273 N N 1.147 120.017 118.700 0.282 0.000 2.268 273 N HA 0.371 5.111 4.740 0.000 0.000 0.204 273 N C 0.656 176.368 175.510 0.336 0.000 1.124 273 N CA 1.039 54.319 53.050 0.384 0.000 0.838 273 N CB 0.848 39.438 38.487 0.172 0.000 0.994 273 N HN 0.571 nan 8.380 nan 0.000 0.489 274 S N -0.695 115.235 115.700 0.382 0.000 2.998 274 S HA 0.496 4.966 4.470 0.000 0.000 0.307 274 S C -0.825 174.052 174.600 0.461 0.000 1.063 274 S CA -0.568 57.812 58.200 0.300 0.000 0.895 274 S CB 0.710 64.018 63.200 0.181 0.000 1.362 274 S HN 0.007 nan 8.310 nan 0.000 0.657 275 N N 0.257 119.159 118.700 0.338 0.000 2.457 275 N HA 0.465 5.205 4.740 0.000 0.000 0.290 275 N C -0.773 174.856 175.510 0.198 0.000 1.232 275 N CA -0.398 52.839 53.050 0.312 0.000 0.852 275 N CB 1.184 39.853 38.487 0.302 0.000 1.313 275 N HN 0.561 nan 8.380 nan 0.000 0.522 276 V N -1.196 118.818 119.914 0.167 0.000 2.963 276 V HA 0.147 4.268 4.120 0.000 0.000 0.306 276 V C 1.469 177.634 176.094 0.118 0.000 1.077 276 V CA -0.200 62.176 62.300 0.127 0.000 1.124 276 V CB 0.762 32.666 31.823 0.135 0.000 0.987 276 V HN 0.684 nan 8.190 nan 0.000 0.487 277 S N 1.408 117.162 115.700 0.090 0.000 2.382 277 S HA -0.054 4.416 4.470 0.000 0.000 0.228 277 S C 1.072 175.711 174.600 0.065 0.000 1.027 277 S CA 1.374 59.620 58.200 0.076 0.000 0.991 277 S CB -0.370 62.865 63.200 0.058 0.000 0.823 277 S HN 1.221 nan 8.310 nan 0.000 0.469 278 T N 0.113 114.710 114.554 0.071 0.000 2.867 278 T HA 0.764 5.115 4.350 0.000 0.000 0.282 278 T C -0.229 174.523 174.700 0.087 0.000 1.000 278 T CA -0.612 61.526 62.100 0.063 0.000 1.042 278 T CB 1.584 70.487 68.868 0.058 0.000 0.973 278 T HN 0.227 nan 8.240 nan 0.000 0.465 279 A N 3.203 126.051 122.820 0.046 0.000 2.540 279 A HA 0.435 4.755 4.320 0.000 0.000 0.239 279 A C 0.214 177.841 177.584 0.072 0.000 1.061 279 A CA -0.578 51.470 52.037 0.018 0.000 0.758 279 A CB -0.698 18.266 19.000 -0.060 0.000 0.991 279 A HN 0.994 nan 8.150 nan 0.000 0.502 280 Y N 0.341 120.703 120.300 0.104 0.000 2.357 280 Y HA 0.430 4.980 4.550 0.000 0.000 0.340 280 Y C 0.900 176.887 175.900 0.145 0.000 1.260 280 Y CA -0.055 58.150 58.100 0.175 0.000 1.425 280 Y CB 0.597 39.233 38.460 0.294 0.000 1.326 280 Y HN 0.814 nan 8.280 nan 0.000 0.580 281 E N 0.355 120.760 120.200 0.342 0.000 2.465 281 E HA 0.292 4.642 4.350 0.000 0.000 0.209 281 E C -0.717 176.087 176.600 0.340 0.000 0.951 281 E CA -0.325 56.205 56.400 0.217 0.000 0.997 281 E CB 0.449 30.234 29.700 0.140 0.000 1.025 281 E HN 0.590 nan 8.360 nan 0.000 0.500 282 K N 0.300 120.996 120.400 0.493 0.000 2.513 282 K HA 0.609 4.929 4.320 0.000 0.000 0.251 282 K C -1.333 175.496 176.600 0.382 0.000 0.939 282 K CA -0.396 56.129 56.287 0.397 0.000 0.793 282 K CB 2.235 34.875 32.500 0.233 0.000 1.241 282 K HN 0.047 nan 8.250 nan 0.000 0.431 283 A N 3.569 126.569 122.820 0.300 0.000 2.709 283 A HA 0.259 4.580 4.320 0.000 0.000 0.241 283 A C 0.745 178.443 177.584 0.190 0.000 0.879 283 A CA -0.351 51.802 52.037 0.193 0.000 1.120 283 A CB -0.401 18.401 19.000 -0.332 0.000 1.226 283 A HN 0.780 nan 8.150 nan 0.000 0.468 284 I N -0.227 120.429 120.570 0.143 0.000 2.454 284 I HA -0.182 3.988 4.170 0.000 0.000 0.254 284 I C 2.422 178.513 176.117 -0.043 0.000 1.156 284 I CA 1.653 62.967 61.300 0.023 0.000 1.433 284 I CB -0.121 37.922 38.000 0.071 0.000 1.082 284 I HN 0.471 nan 8.210 nan 0.000 0.432 285 G N 0.180 108.983 108.800 0.005 0.000 2.679 285 G HA2 -0.138 3.822 3.960 0.000 0.000 0.212 285 G HA3 -0.138 3.822 3.960 0.000 0.000 0.212 285 G C 1.125 175.832 174.900 -0.321 0.000 1.137 285 G CA 0.147 45.153 45.100 -0.156 0.000 0.787 285 G HN 0.321 nan 8.290 nan 0.000 0.534 286 F N -0.080 119.794 119.950 -0.126 0.000 2.695 286 F HA 0.457 4.984 4.527 0.000 0.000 0.303 286 F C 1.185 176.931 175.800 -0.090 0.000 1.091 286 F CA -0.361 57.574 58.000 -0.109 0.000 1.300 286 F CB 0.225 39.155 39.000 -0.116 0.000 1.071 286 F HN -0.063 nan 8.300 nan 0.000 0.578 287 M N 1.407 120.930 119.600 -0.128 0.000 2.255 287 M HA 0.273 4.753 4.480 0.000 0.000 0.336 287 M C -2.409 173.838 176.300 -0.089 0.000 1.135 287 M CA -2.515 52.570 55.300 -0.359 0.000 1.145 287 M CB 0.083 32.009 32.600 -1.122 0.000 1.473 287 M HN -0.260 nan 8.290 nan 0.000 0.462 288 P HA 0.074 nan 4.420 nan 0.000 0.276 288 P C -0.286 177.166 177.300 0.253 0.000 1.230 288 P CA -0.302 62.869 63.100 0.119 0.000 0.776 288 P CB 0.262 31.886 31.700 -0.127 0.000 0.888 289 N N 3.107 121.947 118.700 0.232 0.000 2.447 289 N HA -0.020 4.720 4.740 0.000 0.000 0.263 289 N C 0.908 176.485 175.510 0.112 0.000 1.226 289 N CA 0.264 53.362 53.050 0.081 0.000 0.906 289 N CB 0.385 38.812 38.487 -0.100 0.000 1.060 289 N HN 0.355 nan 8.380 nan 0.000 0.468 290 L N 3.786 125.117 121.223 0.180 0.000 2.291 290 L HA -0.086 4.255 4.340 0.000 0.000 0.214 290 L C 2.061 178.967 176.870 0.061 0.000 1.120 290 L CA 0.389 55.322 54.840 0.156 0.000 0.799 290 L CB 0.094 42.240 42.059 0.146 0.000 0.925 290 L HN 0.423 nan 8.230 nan 0.000 0.446 291 V N -0.490 119.423 119.914 -0.002 0.000 2.535 291 V HA -0.107 4.013 4.120 0.000 0.000 0.246 291 V C 2.615 178.655 176.094 -0.091 0.000 1.045 291 V CA 1.473 63.758 62.300 -0.024 0.000 1.058 291 V CB -0.356 31.448 31.823 -0.032 0.000 0.689 291 V HN 0.429 nan 8.190 nan 0.000 0.461 292 A N -0.697 121.967 122.820 -0.261 0.000 1.930 292 A HA -0.090 4.230 4.320 0.000 0.000 0.217 292 A C 0.903 178.258 177.584 -0.381 0.000 1.175 292 A CA 1.350 53.086 52.037 -0.503 0.000 0.627 292 A CB -0.324 18.033 19.000 -1.073 0.000 0.815 292 A HN 0.605 nan 8.150 nan 0.000 0.443 293 Y N -0.557 119.808 120.300 0.109 0.000 2.787 293 Y HA 0.422 4.972 4.550 0.000 0.000 0.352 293 Y C -2.905 173.068 175.900 0.121 0.000 1.027 293 Y CA -4.084 54.099 58.100 0.138 0.000 1.219 293 Y CB 0.014 38.583 38.460 0.182 0.000 1.110 293 Y HN 0.083 nan 8.280 nan 0.000 0.614 294 P HA 0.115 nan 4.420 nan 0.000 0.274 294 P C 0.025 177.394 177.300 0.114 0.000 1.237 294 P CA -0.476 62.704 63.100 0.133 0.000 0.793 294 P CB 1.107 32.867 31.700 0.100 0.000 0.977 295 K N 1.879 122.322 120.400 0.072 0.000 2.180 295 K HA 0.268 4.589 4.320 0.000 0.000 0.251 295 K C -2.156 174.462 176.600 0.030 0.000 1.014 295 K CA -1.566 54.748 56.287 0.044 0.000 0.913 295 K CB -0.945 31.564 32.500 0.014 0.000 1.008 295 K HN 0.332 nan 8.250 nan 0.000 0.490 296 P HA -0.017 nan 4.420 nan 0.000 0.266 296 P C -0.336 176.963 177.300 -0.002 0.000 1.195 296 P CA 0.364 63.464 63.100 0.001 0.000 0.768 296 P CB 0.628 32.322 31.700 -0.009 0.000 0.838 297 S N 1.247 116.942 115.700 -0.008 0.000 2.757 297 S HA 0.354 4.824 4.470 0.000 0.000 0.285 297 S C 0.175 174.765 174.600 -0.017 0.000 1.196 297 S CA -0.738 57.457 58.200 -0.009 0.000 0.856 297 S CB 0.729 63.928 63.200 -0.001 0.000 1.212 297 S HN 0.235 nan 8.310 nan 0.000 0.516 298 N N 0.672 119.363 118.700 -0.016 0.000 2.322 298 N HA 0.269 5.009 4.740 0.000 0.000 0.194 298 N C -0.135 175.358 175.510 -0.029 0.000 1.126 298 N CA 0.133 53.170 53.050 -0.022 0.000 0.845 298 N CB 0.248 38.725 38.487 -0.016 0.000 0.976 298 N HN 0.459 nan 8.380 nan 0.000 0.475 299 S N 0.552 116.235 115.700 -0.028 0.000 2.632 299 S HA 0.132 4.602 4.470 0.000 0.000 0.267 299 S C 0.520 175.068 174.600 -0.087 0.000 1.276 299 S CA -0.561 57.616 58.200 -0.038 0.000 0.998 299 S CB 1.757 64.949 63.200 -0.013 0.000 0.953 299 S HN 0.123 nan 8.310 nan 0.000 0.547 300 K N 1.575 121.892 120.400 -0.138 0.000 2.489 300 K HA -0.004 4.317 4.320 0.000 0.000 0.278 300 K C -0.193 176.179 176.600 -0.380 0.000 1.000 300 K CA 0.117 56.235 56.287 -0.282 0.000 1.012 300 K CB 0.345 32.608 32.500 -0.395 0.000 0.903 300 K HN 0.236 nan 8.250 nan 0.000 0.485 301 K N 4.623 124.836 120.400 -0.310 0.000 2.248 301 K HA 0.127 4.448 4.320 0.000 0.000 0.281 301 K C -1.365 175.086 176.600 -0.248 0.000 1.054 301 K CA -0.280 55.889 56.287 -0.196 0.000 0.903 301 K CB 0.387 32.832 32.500 -0.092 0.000 1.077 301 K HN 0.401 nan 8.250 nan 0.000 0.474 302 Y N 0.582 120.912 120.300 0.051 0.000 2.419 302 Y HA 0.310 4.860 4.550 0.000 0.000 0.328 302 Y C 1.185 177.129 175.900 0.073 0.000 1.162 302 Y CA -0.480 57.656 58.100 0.060 0.000 1.174 302 Y CB 1.764 40.265 38.460 0.068 0.000 1.228 302 Y HN 0.673 nan 8.280 nan 0.000 0.473 303 A N 2.065 125.049 122.820 0.274 0.000 2.235 303 A HA -0.047 4.274 4.320 0.000 0.000 0.208 303 A C 1.900 179.593 177.584 0.183 0.000 1.172 303 A CA 0.454 52.597 52.037 0.177 0.000 0.786 303 A CB -0.668 18.425 19.000 0.155 0.000 0.804 303 A HN 0.863 nan 8.150 nan 0.000 0.479 304 R N 0.449 121.089 120.500 0.233 0.000 2.285 304 R HA -0.100 4.241 4.340 0.000 0.000 0.213 304 R C 0.320 176.836 176.300 0.359 0.000 1.068 304 R CA 1.280 57.537 56.100 0.261 0.000 1.004 304 R CB -0.558 29.878 30.300 0.226 0.000 0.873 304 R HN 0.453 nan 8.270 nan 0.000 0.467 305 D N 0.816 121.402 120.400 0.309 0.000 2.324 305 D HA 0.065 4.706 4.640 0.000 0.000 0.235 305 D C 0.302 176.550 176.300 -0.087 0.000 1.095 305 D CA 0.039 54.170 54.000 0.218 0.000 0.871 305 D CB -0.026 40.919 40.800 0.242 0.000 0.906 305 D HN 0.317 nan 8.370 nan 0.000 0.522 306 I N 0.052 120.576 120.570 -0.077 0.000 2.569 306 I HA 0.332 4.502 4.170 0.000 0.000 0.296 306 I C -0.807 175.200 176.117 -0.183 0.000 1.028 306 I CA -1.256 59.869 61.300 -0.291 0.000 1.082 306 I CB 2.739 40.579 38.000 -0.267 0.000 1.264 306 I HN -0.302 nan 8.210 nan 0.000 0.429 307 V N 5.871 125.581 119.914 -0.339 0.000 2.540 307 V HA 0.402 4.522 4.120 0.000 0.000 0.302 307 V C -1.087 174.839 176.094 -0.280 0.000 1.035 307 V CA -0.713 61.505 62.300 -0.137 0.000 0.873 307 V CB 1.682 33.495 31.823 -0.016 0.000 0.992 307 V HN 0.430 nan 8.190 nan 0.000 0.428 308 Y N 2.042 122.309 120.300 -0.056 0.000 2.387 308 Y HA 0.791 5.342 4.550 0.000 0.000 0.336 308 Y C 0.731 176.524 175.900 -0.178 0.000 1.067 308 Y CA -0.075 57.939 58.100 -0.144 0.000 1.114 308 Y CB 2.392 40.789 38.460 -0.105 0.000 1.208 308 Y HN 0.780 nan 8.280 nan 0.000 0.458 309 G N 0.571 109.192 108.800 -0.300 0.000 2.695 309 G HA2 0.590 4.550 3.960 0.000 0.000 0.290 309 G HA3 0.590 4.550 3.960 0.000 0.000 0.290 309 G C -1.564 173.030 174.900 -0.510 0.000 1.410 309 G CA -0.847 43.803 45.100 -0.750 0.000 0.844 309 G HN 0.372 nan 8.290 nan 0.000 0.478 310 T N 0.536 114.852 114.554 -0.396 0.000 2.824 310 T HA 0.585 4.935 4.350 0.000 0.000 0.282 310 T C -0.335 174.187 174.700 -0.297 0.000 0.993 310 T CA -0.157 61.766 62.100 -0.296 0.000 0.967 310 T CB 1.263 70.016 68.868 -0.192 0.000 0.960 310 T HN 0.732 nan 8.240 nan 0.000 0.441 311 I N -0.488 119.872 120.570 -0.350 0.000 3.170 311 I HA 0.774 4.944 4.170 0.000 0.000 0.312 311 I C -1.512 174.264 176.117 -0.567 0.000 1.085 311 I CA -1.794 59.378 61.300 -0.212 0.000 0.999 311 I CB 0.839 38.852 38.000 0.022 0.000 1.233 311 I HN 0.484 nan 8.210 nan 0.000 0.467 312 Y N 1.835 122.113 120.300 -0.037 0.000 2.391 312 Y HA 0.654 5.205 4.550 0.000 0.000 0.341 312 Y C -0.535 175.248 175.900 -0.194 0.000 0.965 312 Y CA -0.789 57.255 58.100 -0.093 0.000 1.067 312 Y CB 1.780 40.211 38.460 -0.048 0.000 1.199 312 Y HN 0.391 nan 8.280 nan 0.000 0.450 313 L N 3.017 124.095 121.223 -0.241 0.000 2.367 313 L HA 0.338 4.678 4.340 0.000 0.000 0.275 313 L C 1.191 177.917 176.870 -0.241 0.000 1.129 313 L CA 0.132 54.730 54.840 -0.403 0.000 0.839 313 L CB 0.438 42.077 42.059 -0.701 0.000 1.133 313 L HN 1.070 nan 8.230 nan 0.000 0.453 314 G N 2.301 110.982 108.800 -0.199 0.000 2.187 314 G HA2 -0.244 3.717 3.960 0.000 0.000 0.261 314 G HA3 -0.244 3.717 3.960 0.000 0.000 0.261 314 G C 0.966 175.827 174.900 -0.065 0.000 1.000 314 G CA 0.585 45.611 45.100 -0.123 0.000 0.718 314 G HN 1.400 nan 8.290 nan 0.000 0.519 315 G N -1.265 107.518 108.800 -0.029 0.000 2.166 315 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 315 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 315 G C 0.354 175.247 174.900 -0.011 0.000 0.986 315 G CA 1.223 46.326 45.100 0.004 0.000 0.683 315 G HN 1.006 nan 8.290 nan 0.000 0.527 316 K N 0.667 121.064 120.400 -0.005 0.000 2.227 316 K HA 0.309 4.629 4.320 0.000 0.000 0.280 316 K C -1.228 175.385 176.600 0.022 0.000 1.041 316 K CA -1.474 54.806 56.287 -0.013 0.000 0.905 316 K CB 2.079 34.565 32.500 -0.023 0.000 1.068 316 K HN 0.013 nan 8.250 nan 0.000 0.470 317 P HA -0.176 nan 4.420 nan 0.000 0.222 317 P C 0.189 177.529 177.300 0.067 0.000 1.147 317 P CA 1.273 64.268 63.100 -0.175 0.000 0.790 317 P CB 0.186 31.767 31.700 -0.199 0.000 0.780 318 D N -1.044 119.419 120.400 0.105 0.000 2.358 318 D HA -0.019 4.621 4.640 0.000 0.000 0.224 318 D C 0.450 176.891 176.300 0.236 0.000 1.123 318 D CA 0.001 54.098 54.000 0.162 0.000 0.833 318 D CB -0.499 40.363 40.800 0.103 0.000 0.946 318 D HN 0.213 nan 8.370 nan 0.000 0.505 319 Q N 1.377 121.326 119.800 0.248 0.000 2.773 319 Q HA 0.249 4.589 4.340 0.000 0.000 0.373 319 Q C -2.480 173.579 176.000 0.099 0.000 0.940 319 Q CA -1.639 54.251 55.803 0.145 0.000 1.015 319 Q CB 1.758 30.370 28.738 -0.210 0.000 1.349 319 Q HN 0.264 nan 8.270 nan 0.000 0.413 320 P HA 0.241 nan 4.420 nan 0.000 0.275 320 P C -0.895 176.385 177.300 -0.034 0.000 1.228 320 P CA 0.038 62.974 63.100 -0.273 0.000 0.786 320 P CB 1.491 33.111 31.700 -0.135 0.000 0.927 321 A N 2.472 125.204 122.820 -0.148 0.000 2.539 321 A HA 0.559 4.879 4.320 0.000 0.000 0.296 321 A C -0.933 176.665 177.584 0.022 0.000 1.073 321 A CA -0.706 51.408 52.037 0.130 0.000 0.700 321 A CB 1.420 20.578 19.000 0.264 0.000 1.296 321 A HN 0.286 nan 8.150 nan 0.000 0.405 322 V N 2.359 122.326 119.914 0.089 0.000 2.465 322 V HA 0.379 4.499 4.120 0.000 0.000 0.279 322 V C -0.012 176.016 176.094 -0.111 0.000 1.045 322 V CA -0.217 62.068 62.300 -0.026 0.000 0.938 322 V CB 1.325 33.161 31.823 0.021 0.000 0.986 322 V HN 0.723 nan 8.190 nan 0.000 0.467 323 I N 5.471 125.872 120.570 -0.282 0.000 2.355 323 I HA 0.470 4.640 4.170 0.000 0.000 0.288 323 I C -0.108 175.724 176.117 -0.474 0.000 0.999 323 I CA -0.480 60.493 61.300 -0.545 0.000 1.163 323 I CB 0.653 38.304 38.000 -0.581 0.000 1.316 323 I HN 0.626 nan 8.210 nan 0.000 0.454 324 K N 6.180 126.273 120.400 -0.511 0.000 2.293 324 K HA 0.448 4.769 4.320 0.000 0.000 0.267 324 K C -1.086 175.147 176.600 -0.612 0.000 1.010 324 K CA -0.380 55.522 56.287 -0.641 0.000 0.875 324 K CB 1.277 33.403 32.500 -0.622 0.000 1.106 324 K HN 0.578 nan 8.250 nan 0.000 0.450 325 T N 2.799 116.943 114.554 -0.684 0.000 2.794 325 T HA 0.315 4.665 4.350 0.000 0.000 0.280 325 T C -0.789 173.305 174.700 -1.010 0.000 0.987 325 T CA -0.409 61.196 62.100 -0.826 0.000 0.993 325 T CB 1.581 69.894 68.868 -0.925 0.000 0.939 325 T HN 0.493 nan 8.240 nan 0.000 0.449 326 T N 3.319 117.275 114.554 -0.996 0.000 2.861 326 T HA 0.608 4.958 4.350 0.000 0.000 0.287 326 T C -0.994 173.153 174.700 -0.923 0.000 1.003 326 T CA -0.518 61.062 62.100 -0.867 0.000 0.977 326 T CB 0.562 69.133 68.868 -0.495 0.000 0.996 326 T HN 0.304 nan 8.240 nan 0.000 0.448 327 F N 2.054 121.784 119.950 -0.367 0.000 2.436 327 F HA 0.417 4.944 4.527 0.000 0.000 0.340 327 F C 1.231 176.965 175.800 -0.110 0.000 1.113 327 F CA -1.353 56.450 58.000 -0.329 0.000 1.022 327 F CB 0.385 38.993 39.000 -0.653 0.000 1.128 327 F HN 0.700 nan 8.300 nan 0.000 0.466 328 N N 1.691 120.482 118.700 0.152 0.000 2.735 328 N HA -0.206 4.534 4.740 0.000 0.000 0.248 328 N C 0.323 175.876 175.510 0.073 0.000 1.083 328 N CA 0.171 53.315 53.050 0.156 0.000 0.703 328 N CB -0.398 38.236 38.487 0.244 0.000 1.005 328 N HN 0.590 nan 8.380 nan 0.000 0.550 329 Q N -0.330 119.473 119.800 0.005 0.000 2.217 329 Q HA 0.125 4.465 4.340 0.000 0.000 0.217 329 Q C -0.057 175.925 176.000 -0.031 0.000 0.844 329 Q CA 0.454 56.246 55.803 -0.019 0.000 0.957 329 Q CB 0.684 29.388 28.738 -0.057 0.000 1.127 329 Q HN 0.397 nan 8.270 nan 0.000 0.503 330 E N 1.766 121.950 120.200 -0.026 0.000 2.319 330 E HA 0.214 4.565 4.350 0.000 0.000 0.268 330 E C 0.313 176.902 176.600 -0.017 0.000 1.050 330 E CA -0.014 56.367 56.400 -0.032 0.000 0.878 330 E CB 1.264 30.941 29.700 -0.039 0.000 1.066 330 E HN 0.105 nan 8.360 nan 0.000 0.406 331 T N -2.959 111.582 114.554 -0.021 0.000 2.897 331 T HA 0.556 4.907 4.350 0.000 0.000 0.278 331 T C 0.890 175.580 174.700 -0.017 0.000 0.981 331 T CA -0.274 61.816 62.100 -0.017 0.000 0.973 331 T CB 1.293 70.150 68.868 -0.018 0.000 1.092 331 T HN 0.605 nan 8.240 nan 0.000 0.543 332 G N -0.225 108.566 108.800 -0.015 0.000 2.198 332 G HA2 -0.076 3.885 3.960 0.000 0.000 0.257 332 G HA3 -0.076 3.885 3.960 0.000 0.000 0.257 332 G C 0.303 175.199 174.900 -0.007 0.000 1.042 332 G CA 0.158 45.251 45.100 -0.013 0.000 0.791 332 G HN 2.097 nan 8.290 nan 0.000 0.502 333 C N -3.688 115.609 119.300 -0.004 0.000 3.253 333 C HA 0.765 5.225 4.460 0.000 0.000 0.342 333 C C 0.763 175.743 174.990 -0.017 0.000 1.306 333 C CA -0.043 58.983 59.018 0.014 0.000 1.207 333 C CB 1.471 29.232 27.740 0.035 0.000 1.479 333 C HN 0.393 nan 8.230 nan 0.000 0.469 334 E N -0.333 119.848 120.200 -0.031 0.000 2.190 334 E HA 0.311 4.661 4.350 0.000 0.000 0.191 334 E C -0.371 175.954 176.600 -0.459 0.000 0.978 334 E CA 1.222 57.468 56.400 -0.256 0.000 0.839 334 E CB 0.151 29.663 29.700 -0.313 0.000 0.787 334 E HN 0.678 nan 8.360 nan 0.000 0.473 335 Y N -1.290 119.128 120.300 0.198 0.000 2.597 335 Y HA 0.518 5.068 4.550 0.000 0.000 0.340 335 Y C -0.595 175.491 175.900 0.311 0.000 1.097 335 Y CA -0.917 57.322 58.100 0.231 0.000 1.037 335 Y CB 2.200 40.799 38.460 0.231 0.000 1.305 335 Y HN -0.080 nan 8.280 nan 0.000 0.463 336 S N 0.801 116.756 115.700 0.425 0.000 2.550 336 S HA 0.838 5.308 4.470 0.000 0.000 0.270 336 S C -1.664 173.059 174.600 0.205 0.000 1.145 336 S CA -0.779 57.593 58.200 0.286 0.000 0.852 336 S CB 1.617 64.864 63.200 0.077 0.000 1.119 336 S HN 0.551 nan 8.310 nan 0.000 0.465 337 I N 2.211 122.842 120.570 0.101 0.000 2.478 337 I HA 0.494 4.665 4.170 0.000 0.000 0.287 337 I C -0.383 175.467 176.117 -0.445 0.000 1.042 337 I CA -0.377 60.824 61.300 -0.166 0.000 1.067 337 I CB 2.396 40.374 38.000 -0.036 0.000 1.233 337 I HN 0.944 nan 8.210 nan 0.000 0.431 338 T N 2.381 116.568 114.554 -0.613 0.000 2.863 338 T HA 0.670 5.021 4.350 0.000 0.000 0.285 338 T C -0.829 173.434 174.700 -0.729 0.000 1.009 338 T CA -0.586 61.191 62.100 -0.539 0.000 0.989 338 T CB 1.329 70.010 68.868 -0.312 0.000 1.004 338 T HN 0.124 nan 8.240 nan 0.000 0.455 339 F N 2.322 122.158 119.950 -0.190 0.000 2.402 339 F HA 0.507 5.034 4.527 0.000 0.000 0.355 339 F C 0.381 175.966 175.800 -0.357 0.000 1.123 339 F CA -1.077 56.732 58.000 -0.318 0.000 1.021 339 F CB 1.511 40.417 39.000 -0.156 0.000 1.160 339 F HN 0.670 nan 8.300 nan 0.000 0.451 340 N N 2.843 121.335 118.700 -0.347 0.000 2.408 340 N HA 0.523 5.263 4.740 0.000 0.000 0.280 340 N C -1.590 173.589 175.510 -0.551 0.000 1.002 340 N CA -0.280 52.565 53.050 -0.343 0.000 0.907 340 N CB 0.684 39.000 38.487 -0.285 0.000 1.161 340 N HN 0.266 nan 8.380 nan 0.000 0.488 341 F N 1.834 121.485 119.950 -0.498 0.000 2.436 341 F HA 0.527 5.054 4.527 0.000 0.000 0.340 341 F C 0.493 176.107 175.800 -0.309 0.000 1.113 341 F CA -0.381 57.355 58.000 -0.440 0.000 1.022 341 F CB 1.694 40.160 39.000 -0.889 0.000 1.128 341 F HN 0.487 nan 8.300 nan 0.000 0.466 342 S N 2.158 117.946 115.700 0.147 0.000 2.570 342 S HA 0.817 5.287 4.470 0.000 0.000 0.270 342 S C -1.682 173.137 174.600 0.366 0.000 1.149 342 S CA -0.959 57.267 58.200 0.045 0.000 0.837 342 S CB 1.660 64.775 63.200 -0.142 0.000 1.124 342 S HN 0.747 nan 8.310 nan 0.000 0.465 343 W N -0.020 121.351 121.300 0.118 0.000 3.083 343 W HA 0.751 5.411 4.660 0.000 0.000 0.333 343 W C 0.190 176.722 176.519 0.022 0.000 1.217 343 W CA -0.374 57.041 57.345 0.118 0.000 1.170 343 W CB 0.967 30.606 29.460 0.298 0.000 1.437 343 W HN 0.800 nan 8.180 nan 0.000 0.557 344 S N -0.906 114.868 115.700 0.124 0.000 2.549 344 S HA 0.289 4.759 4.470 0.000 0.000 0.225 344 S C 0.256 174.827 174.600 -0.047 0.000 1.039 344 S CA -0.426 57.761 58.200 -0.021 0.000 0.942 344 S CB -0.073 63.110 63.200 -0.028 0.000 0.881 344 S HN 0.426 nan 8.310 nan 0.000 0.503 345 K N 1.928 122.254 120.400 -0.123 0.000 2.168 345 K HA 0.320 4.640 4.320 0.000 0.000 0.258 345 K C -0.642 175.772 176.600 -0.310 0.000 1.010 345 K CA 0.013 56.111 56.287 -0.316 0.000 0.929 345 K CB 0.357 32.477 32.500 -0.633 0.000 0.998 345 K HN 0.017 nan 8.250 nan 0.000 0.479 346 T N 2.878 117.311 114.554 -0.202 0.000 3.162 346 T HA 0.157 4.507 4.350 0.000 0.000 0.316 346 T C -0.700 173.987 174.700 -0.022 0.000 1.182 346 T CA -0.271 61.800 62.100 -0.048 0.000 1.015 346 T CB -0.501 68.366 68.868 -0.002 0.000 1.089 346 T HN 0.201 nan 8.240 nan 0.000 0.646 347 Y N 2.128 122.523 120.300 0.160 0.000 2.309 347 Y HA 0.308 4.858 4.550 0.000 0.000 0.327 347 Y C 0.906 176.839 175.900 0.054 0.000 1.172 347 Y CA -1.461 56.678 58.100 0.065 0.000 1.280 347 Y CB 0.626 39.072 38.460 -0.024 0.000 1.234 347 Y HN 0.499 nan 8.280 nan 0.000 0.512 348 E N 3.752 124.078 120.200 0.211 0.000 2.149 348 E HA 0.258 4.608 4.350 0.000 0.000 0.255 348 E C -0.894 175.739 176.600 0.055 0.000 0.888 348 E CA -0.477 55.989 56.400 0.110 0.000 0.742 348 E CB -0.006 29.742 29.700 0.080 0.000 1.164 348 E HN 0.652 nan 8.360 nan 0.000 0.422 349 N N 2.214 120.931 118.700 0.028 0.000 2.746 349 N HA -0.134 4.607 4.740 0.000 0.000 0.250 349 N C -1.362 174.104 175.510 -0.074 0.000 1.055 349 N CA 0.737 53.769 53.050 -0.029 0.000 0.699 349 N CB -1.162 37.307 38.487 -0.030 0.000 0.919 349 N HN 0.215 nan 8.380 nan 0.000 0.548 350 V N 0.396 120.251 119.914 -0.099 0.000 2.370 350 V HA 0.209 4.329 4.120 0.000 0.000 0.283 350 V C 0.784 176.744 176.094 -0.225 0.000 1.023 350 V CA -0.777 61.398 62.300 -0.210 0.000 0.857 350 V CB 2.010 33.599 31.823 -0.389 0.000 0.985 350 V HN 0.252 nan 8.190 nan 0.000 0.443 351 E N 3.689 123.757 120.200 -0.219 0.000 2.338 351 E HA 0.151 4.501 4.350 0.000 0.000 0.272 351 E C -0.956 175.548 176.600 -0.162 0.000 1.029 351 E CA -0.509 55.781 56.400 -0.183 0.000 0.872 351 E CB 0.690 30.301 29.700 -0.149 0.000 1.015 351 E HN 0.561 nan 8.360 nan 0.000 0.417 352 F N 4.832 124.690 119.950 -0.153 0.000 2.515 352 F HA 0.129 4.656 4.527 0.000 0.000 0.353 352 F C -0.551 175.191 175.800 -0.096 0.000 1.213 352 F CA -0.204 57.704 58.000 -0.154 0.000 1.194 352 F CB 0.096 39.023 39.000 -0.121 0.000 1.488 352 F HN 0.399 nan 8.300 nan 0.000 0.619 353 E N 1.830 121.902 120.200 -0.213 0.000 2.290 353 E HA 0.469 4.819 4.350 0.000 0.000 0.274 353 E C -0.830 175.652 176.600 -0.195 0.000 0.889 353 E CA -0.995 55.347 56.400 -0.097 0.000 0.760 353 E CB 1.426 31.106 29.700 -0.033 0.000 1.206 353 E HN 0.241 nan 8.360 nan 0.000 0.419 354 T N -0.131 114.358 114.554 -0.109 0.000 2.950 354 T HA 0.660 5.010 4.350 0.000 0.000 0.288 354 T C 0.535 175.243 174.700 0.014 0.000 1.035 354 T CA -0.262 61.786 62.100 -0.088 0.000 1.028 354 T CB 1.248 70.112 68.868 -0.006 0.000 1.109 354 T HN 0.684 nan 8.240 nan 0.000 0.514 355 T N 0.387 114.977 114.554 0.059 0.000 2.698 355 T HA 0.441 4.791 4.350 0.000 0.000 0.295 355 T C 0.353 175.151 174.700 0.163 0.000 1.007 355 T CA -0.749 61.422 62.100 0.119 0.000 0.980 355 T CB 0.128 69.107 68.868 0.184 0.000 1.036 355 T HN 0.647 nan 8.240 nan 0.000 0.526 356 S N 0.349 116.158 115.700 0.181 0.000 2.578 356 S HA 0.646 5.117 4.470 0.000 0.000 0.283 356 S C -1.079 173.721 174.600 0.334 0.000 1.195 356 S CA -0.650 57.685 58.200 0.224 0.000 1.050 356 S CB 0.498 63.797 63.200 0.164 0.000 1.012 356 S HN 0.620 nan 8.310 nan 0.000 0.511 357 F N 1.449 121.508 119.950 0.182 0.000 2.556 357 F HA 0.557 5.085 4.527 0.000 0.000 0.314 357 F C -0.371 175.595 175.800 0.278 0.000 1.106 357 F CA -0.361 57.772 58.000 0.222 0.000 0.911 357 F CB 1.598 40.734 39.000 0.227 0.000 1.190 357 F HN 0.433 nan 8.300 nan 0.000 0.448 358 T N 6.826 121.105 114.554 -0.458 0.000 2.855 358 T HA 0.725 5.075 4.350 0.000 0.000 0.281 358 T C -1.146 173.172 174.700 -0.638 0.000 1.007 358 T CA -0.167 61.689 62.100 -0.406 0.000 1.009 358 T CB 1.104 69.855 68.868 -0.195 0.000 0.983 358 T HN 0.485 nan 8.240 nan 0.000 0.455 359 F N -0.666 119.056 119.950 -0.380 0.000 2.789 359 F HA 0.868 5.395 4.527 0.000 0.000 0.319 359 F C -0.500 175.315 175.800 0.025 0.000 1.168 359 F CA -1.350 56.542 58.000 -0.180 0.000 0.934 359 F CB 0.937 39.934 39.000 -0.006 0.000 1.375 359 F HN 0.573 nan 8.300 nan 0.000 0.480 360 S N -0.246 115.574 115.700 0.201 0.000 2.651 360 S HA 0.899 5.369 4.470 0.000 0.000 0.279 360 S C -1.700 173.083 174.600 0.304 0.000 1.148 360 S CA -0.575 57.644 58.200 0.031 0.000 0.837 360 S CB 2.286 65.460 63.200 -0.042 0.000 1.138 360 S HN 1.597 nan 8.310 nan 0.000 0.478 361 Y N -1.462 118.852 120.300 0.023 0.000 2.638 361 Y HA 0.727 5.277 4.550 0.000 0.000 0.335 361 Y C -1.237 174.650 175.900 -0.021 0.000 1.155 361 Y CA -1.647 56.428 58.100 -0.042 0.000 1.046 361 Y CB 0.509 38.611 38.460 -0.595 0.000 1.303 361 Y HN 0.690 nan 8.280 nan 0.000 0.460 362 I N 3.013 123.750 120.570 0.278 0.000 2.471 362 I HA 0.466 4.636 4.170 0.000 0.000 0.286 362 I C 0.509 176.695 176.117 0.114 0.000 1.079 362 I CA -0.321 61.024 61.300 0.075 0.000 1.398 362 I CB 0.873 38.846 38.000 -0.044 0.000 1.403 362 I HN 0.820 nan 8.210 nan 0.000 0.530 363 A N 4.910 127.699 122.820 -0.051 0.000 2.340 363 A HA 0.200 4.520 4.320 0.000 0.000 0.268 363 A C 0.912 178.468 177.584 -0.047 0.000 1.100 363 A CA -0.433 51.568 52.037 -0.059 0.000 0.803 363 A CB 0.987 19.867 19.000 -0.199 0.000 1.043 363 A HN 0.763 nan 8.150 nan 0.000 0.488 364 Q N 0.636 120.410 119.800 -0.043 0.000 2.084 364 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 364 Q C 0.537 176.519 176.000 -0.031 0.000 0.978 364 Q CA 2.421 58.212 55.803 -0.019 0.000 0.844 364 Q CB -0.073 28.626 28.738 -0.066 0.000 0.898 364 Q HN 0.888 nan 8.270 nan 0.000 0.426 365 E N 0.000 120.158 120.200 -0.069 0.000 2.725 365 E HA 0.000 4.350 4.350 0.000 0.000 0.291 365 E CA 0.000 56.362 56.400 -0.064 0.000 0.976 365 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 365 E HN 0.000 nan 8.360 nan 0.000 0.440