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 1uxb_1_C DATA FIRST_RESID 183 DATA SEQUENCE TRTLWTTPDT SPNCTIAQDK DSKLTLVLTK CGSQILANVS LIVVAGKYHI DATA SEQUENCE INNKTNPEIK SFTIKLLFNK NGVLLDNSNL GKAYWNFRSG NSNVSTAYEK DATA SEQUENCE AIGFMPNLVA YPKPSNSKKY ARDIVYGTIY LGGKPDQPAV IKTTFNQETG DATA SEQUENCE CEYSITFDFS 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 0.000 174.701 174.700 0.002 0.000 1.109 183 T CA 0.000 61.844 62.100 -0.427 0.000 1.349 183 T CB 0.000 68.081 68.868 -1.311 0.000 0.612 184 R N 0.551 121.094 120.500 0.072 0.000 2.312 184 R HA 0.242 4.581 4.340 -0.001 0.000 0.205 184 R C -0.049 176.426 176.300 0.292 0.000 0.904 184 R CA 0.235 56.444 56.100 0.183 0.000 1.052 184 R CB 0.627 30.933 30.300 0.009 0.000 1.014 184 R HN 0.503 nan 8.270 nan 0.000 0.503 185 T N 0.788 115.439 114.554 0.163 0.000 2.928 185 T HA 0.385 4.735 4.350 -0.001 0.000 0.296 185 T C -0.900 173.601 174.700 -0.331 0.000 1.000 185 T CA -0.500 61.580 62.100 -0.034 0.000 0.989 185 T CB 2.138 70.848 68.868 -0.265 0.000 1.005 185 T HN -0.029 nan 8.240 nan 0.000 0.442 186 L N 4.779 125.650 121.223 -0.587 0.000 2.309 186 L HA 0.816 5.156 4.340 -0.001 0.000 0.282 186 L C -0.882 175.650 176.870 -0.563 0.000 1.036 186 L CA -0.580 53.621 54.840 -1.066 0.000 0.806 186 L CB 1.080 42.232 42.059 -1.513 0.000 1.220 186 L HN 0.740 nan 8.230 nan 0.000 0.429 187 W N 2.295 123.126 121.300 -0.781 0.000 2.937 187 W HA 0.521 5.181 4.660 -0.000 0.000 0.360 187 W C -1.459 175.027 176.519 -0.055 0.000 1.215 187 W CA -1.438 55.739 57.345 -0.280 0.000 1.183 187 W CB 0.240 29.660 29.460 -0.067 0.000 1.458 187 W HN 0.472 nan 8.180 nan 0.000 0.574 188 T N -0.467 114.235 114.554 0.247 0.000 2.829 188 T HA 0.492 4.842 4.350 -0.001 0.000 0.282 188 T C 0.072 174.423 174.700 -0.582 0.000 0.990 188 T CA -0.323 61.821 62.100 0.073 0.000 1.028 188 T CB 1.314 70.290 68.868 0.180 0.000 0.951 188 T HN 0.537 nan 8.240 nan 0.000 0.460 189 T N 5.294 119.475 114.554 -0.622 0.000 2.946 189 T HA 0.168 4.518 4.350 -0.001 0.000 0.311 189 T C -1.397 172.909 174.700 -0.656 0.000 1.063 189 T CA -0.606 60.934 62.100 -0.934 0.000 1.139 189 T CB 0.350 68.984 68.868 -0.389 0.000 0.994 189 T HN 0.549 nan 8.240 nan 0.000 0.547 190 P HA 0.114 nan 4.420 nan 0.000 0.249 190 P C -0.291 176.904 177.300 -0.176 0.000 1.593 190 P CA -0.210 62.690 63.100 -0.334 0.000 0.896 190 P CB -0.226 31.319 31.700 -0.258 0.000 1.581 191 D N -0.447 119.855 120.400 -0.163 0.000 2.425 191 D HA 0.062 4.702 4.640 -0.001 0.000 0.274 191 D C 1.087 177.340 176.300 -0.078 0.000 1.242 191 D CA -0.166 53.779 54.000 -0.092 0.000 1.060 191 D CB -0.535 40.222 40.800 -0.072 0.000 1.112 191 D HN -0.102 nan 8.370 nan 0.000 0.561 192 T N -3.928 110.591 114.554 -0.059 0.000 3.134 192 T HA 0.246 4.596 4.350 -0.001 0.000 0.260 192 T C 0.130 174.788 174.700 -0.071 0.000 1.027 192 T CA -0.632 61.434 62.100 -0.056 0.000 0.913 192 T CB -0.649 68.195 68.868 -0.039 0.000 1.046 192 T HN 0.207 nan 8.240 nan 0.000 0.553 193 S N 4.075 119.727 115.700 -0.079 0.000 2.531 193 S HA 0.360 4.829 4.470 -0.001 0.000 0.279 193 S C -2.446 172.051 174.600 -0.172 0.000 1.305 193 S CA -0.817 57.325 58.200 -0.098 0.000 1.058 193 S CB 0.609 63.770 63.200 -0.066 0.000 0.899 193 S HN 0.304 nan 8.310 nan 0.000 0.493 194 P HA 0.089 nan 4.420 nan 0.000 0.264 194 P C 0.150 177.183 177.300 -0.444 0.000 1.183 194 P CA 0.133 63.096 63.100 -0.229 0.000 0.763 194 P CB 0.278 31.879 31.700 -0.165 0.000 0.807 195 N N 0.678 119.103 118.700 -0.459 0.000 2.081 195 N HA 0.097 4.837 4.740 -0.001 0.000 0.230 195 N C -1.058 174.283 175.510 -0.283 0.000 1.351 195 N CA -0.115 52.473 53.050 -0.770 0.000 0.840 195 N CB -0.333 37.704 38.487 -0.751 0.000 1.189 195 N HN 0.304 nan 8.380 nan 0.000 0.503 196 C N 0.250 119.449 119.300 -0.169 0.000 2.888 196 C HA 0.781 5.241 4.460 -0.001 0.000 0.308 196 C C -1.104 173.849 174.990 -0.062 0.000 1.213 196 C CA -0.019 58.958 59.018 -0.069 0.000 1.461 196 C CB 1.172 28.885 27.740 -0.046 0.000 1.934 196 C HN 0.362 nan 8.230 nan 0.000 0.474 197 T N 5.461 119.997 114.554 -0.031 0.000 2.833 197 T HA 0.432 4.781 4.350 -0.001 0.000 0.297 197 T C 0.793 175.480 174.700 -0.022 0.000 1.015 197 T CA -0.168 61.914 62.100 -0.028 0.000 0.963 197 T CB 0.922 69.785 68.868 -0.009 0.000 0.955 197 T HN 0.585 nan 8.240 nan 0.000 0.449 198 I N 1.361 121.905 120.570 -0.044 0.000 2.681 198 I HA 0.209 4.379 4.170 -0.001 0.000 0.247 198 I C 2.269 178.406 176.117 0.033 0.000 1.091 198 I CA 0.337 61.614 61.300 -0.039 0.000 1.442 198 I CB -0.026 37.847 38.000 -0.210 0.000 1.219 198 I HN 0.648 nan 8.210 nan 0.000 0.451 199 A N -0.261 122.588 122.820 0.048 0.000 2.070 199 A HA 0.213 4.533 4.320 -0.001 0.000 0.202 199 A C 0.641 178.228 177.584 0.004 0.000 1.277 199 A CA 0.070 52.144 52.037 0.062 0.000 0.872 199 A CB 0.213 19.247 19.000 0.057 0.000 0.933 199 A HN 0.487 nan 8.150 nan 0.000 0.475 200 Q N -0.498 119.292 119.800 -0.017 0.000 2.456 200 Q HA 0.470 4.810 4.340 -0.001 0.000 0.284 200 Q C -1.716 174.267 176.000 -0.029 0.000 1.061 200 Q CA -0.901 54.886 55.803 -0.026 0.000 0.799 200 Q CB 0.831 29.545 28.738 -0.040 0.000 1.445 200 Q HN 0.017 nan 8.270 nan 0.000 0.411 201 D N 1.860 122.247 120.400 -0.023 0.000 2.583 201 D HA -0.073 4.567 4.640 -0.001 0.000 0.232 201 D C -0.229 176.050 176.300 -0.036 0.000 1.128 201 D CA 0.808 54.797 54.000 -0.020 0.000 0.859 201 D CB 0.472 41.267 40.800 -0.009 0.000 1.169 201 D HN 0.518 nan 8.370 nan 0.000 0.481 202 K N 2.673 123.048 120.400 -0.041 0.000 3.071 202 K HA -0.210 4.110 4.320 -0.001 0.000 0.262 202 K C 0.050 176.595 176.600 -0.092 0.000 0.977 202 K CA 1.021 57.264 56.287 -0.074 0.000 0.721 202 K CB -1.508 30.952 32.500 -0.066 0.000 1.293 202 K HN 0.722 nan 8.250 nan 0.000 0.475 203 D N -0.660 119.687 120.400 -0.088 0.000 2.340 203 D HA -0.011 4.629 4.640 -0.001 0.000 0.220 203 D C 0.425 176.657 176.300 -0.114 0.000 1.039 203 D CA 0.381 54.321 54.000 -0.101 0.000 0.866 203 D CB 0.210 40.958 40.800 -0.087 0.000 0.913 203 D HN 0.308 nan 8.370 nan 0.000 0.523 204 S N -1.676 113.953 115.700 -0.118 0.000 2.596 204 S HA 0.568 5.037 4.470 -0.001 0.000 0.270 204 S C -1.156 173.375 174.600 -0.115 0.000 1.155 204 S CA -1.219 56.913 58.200 -0.114 0.000 0.827 204 S CB 2.252 65.369 63.200 -0.139 0.000 1.130 204 S HN 0.017 nan 8.310 nan 0.000 0.467 205 K N 1.212 121.558 120.400 -0.090 0.000 2.449 205 K HA 0.605 4.924 4.320 -0.001 0.000 0.257 205 K C -1.535 175.037 176.600 -0.047 0.000 0.989 205 K CA -0.848 55.385 56.287 -0.090 0.000 0.916 205 K CB 0.764 33.214 32.500 -0.084 0.000 1.136 205 K HN 0.693 nan 8.250 nan 0.000 0.439 206 L N 3.955 125.161 121.223 -0.029 0.000 2.281 206 L HA 0.478 4.818 4.340 -0.001 0.000 0.285 206 L C -0.891 176.005 176.870 0.044 0.000 1.074 206 L CA 0.531 55.383 54.840 0.020 0.000 0.817 206 L CB 1.147 43.239 42.059 0.055 0.000 1.168 206 L HN 0.703 nan 8.230 nan 0.000 0.434 207 T N 6.877 121.462 114.554 0.053 0.000 2.770 207 T HA 0.551 4.901 4.350 -0.001 0.000 0.297 207 T C -0.872 173.911 174.700 0.139 0.000 0.997 207 T CA -0.186 61.955 62.100 0.068 0.000 0.949 207 T CB 0.681 69.571 68.868 0.036 0.000 0.941 207 T HN 0.452 nan 8.240 nan 0.000 0.457 208 L N 5.161 126.527 121.223 0.238 0.000 2.409 208 L HA 0.757 5.097 4.340 -0.001 0.000 0.272 208 L C -1.352 175.787 176.870 0.448 0.000 0.980 208 L CA -0.661 54.388 54.840 0.349 0.000 0.826 208 L CB 1.847 44.177 42.059 0.451 0.000 1.268 208 L HN 0.408 nan 8.230 nan 0.000 0.407 209 V N 6.323 126.457 119.914 0.367 0.000 2.483 209 V HA 0.503 4.622 4.120 -0.001 0.000 0.297 209 V C -0.419 175.828 176.094 0.256 0.000 1.027 209 V CA -0.505 62.009 62.300 0.357 0.000 0.855 209 V CB 1.685 33.702 31.823 0.324 0.000 0.995 209 V HN 0.597 nan 8.190 nan 0.000 0.424 210 L N 4.331 125.705 121.223 0.252 0.000 2.298 210 L HA 0.615 4.954 4.340 -0.001 0.000 0.284 210 L C -0.083 176.913 176.870 0.210 0.000 1.013 210 L CA -0.155 54.828 54.840 0.239 0.000 0.824 210 L CB 1.932 44.244 42.059 0.421 0.000 1.221 210 L HN 0.565 nan 8.230 nan 0.000 0.418 211 T N 2.446 117.050 114.554 0.083 0.000 2.792 211 T HA 0.233 4.583 4.350 -0.001 0.000 0.280 211 T C -0.218 174.428 174.700 -0.090 0.000 0.990 211 T CA -0.604 61.524 62.100 0.047 0.000 0.960 211 T CB 1.773 70.628 68.868 -0.022 0.000 0.939 211 T HN 0.368 nan 8.240 nan 0.000 0.439 212 K N 2.138 122.443 120.400 -0.158 0.000 2.316 212 K HA 0.321 4.641 4.320 -0.001 0.000 0.289 212 K C -0.760 175.686 176.600 -0.257 0.000 1.070 212 K CA -0.465 55.575 56.287 -0.412 0.000 0.928 212 K CB 0.120 32.167 32.500 -0.755 0.000 1.039 212 K HN 0.633 nan 8.250 nan 0.000 0.480 213 C N 5.163 124.316 119.300 -0.244 0.000 2.842 213 C HA 0.415 4.875 4.460 -0.001 0.000 0.311 213 C C 0.999 175.883 174.990 -0.177 0.000 1.312 213 C CA -0.222 58.692 59.018 -0.174 0.000 1.651 213 C CB -1.046 26.606 27.740 -0.147 0.000 1.826 213 C HN 1.215 nan 8.230 nan 0.000 0.491 214 G N 2.398 111.085 108.800 -0.188 0.000 2.596 214 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.304 214 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.304 214 G C 1.377 176.164 174.900 -0.188 0.000 1.189 214 G CA 0.726 45.726 45.100 -0.167 0.000 0.986 214 G HN 0.770 nan 8.290 nan 0.000 0.548 215 S N 0.639 116.251 115.700 -0.146 0.000 2.555 215 S HA 0.178 4.648 4.470 -0.001 0.000 0.230 215 S C 0.963 175.468 174.600 -0.159 0.000 0.978 215 S CA 1.920 60.038 58.200 -0.137 0.000 0.934 215 S CB -0.217 62.925 63.200 -0.097 0.000 0.766 215 S HN 0.576 nan 8.310 nan 0.000 0.533 216 Q N 0.500 120.184 119.800 -0.193 0.000 2.377 216 Q HA 0.481 4.820 4.340 -0.001 0.000 0.271 216 Q C -1.428 174.359 176.000 -0.355 0.000 1.077 216 Q CA -0.864 54.797 55.803 -0.238 0.000 0.820 216 Q CB 1.653 30.293 28.738 -0.164 0.000 1.347 216 Q HN 0.237 nan 8.270 nan 0.000 0.444 217 I N 2.791 123.023 120.570 -0.562 0.000 2.336 217 I HA 0.232 4.402 4.170 -0.001 0.000 0.292 217 I C -0.465 175.343 176.117 -0.515 0.000 0.991 217 I CA -0.716 60.194 61.300 -0.650 0.000 1.227 217 I CB 1.001 38.310 38.000 -1.152 0.000 1.366 217 I HN 0.480 nan 8.210 nan 0.000 0.466 218 L N 7.076 128.108 121.223 -0.318 0.000 2.265 218 L HA 0.727 5.067 4.340 -0.001 0.000 0.288 218 L C -0.061 176.653 176.870 -0.261 0.000 1.058 218 L CA 0.032 54.721 54.840 -0.252 0.000 0.809 218 L CB 0.898 42.860 42.059 -0.161 0.000 1.179 218 L HN 0.706 nan 8.230 nan 0.000 0.429 219 A N 5.123 127.688 122.820 -0.427 0.000 2.365 219 A HA 0.656 4.976 4.320 -0.001 0.000 0.318 219 A C -0.981 176.368 177.584 -0.392 0.000 1.091 219 A CA -0.731 51.025 52.037 -0.468 0.000 0.763 219 A CB 0.969 19.352 19.000 -1.028 0.000 1.248 219 A HN 0.753 nan 8.150 nan 0.000 0.442 220 N N 1.305 119.945 118.700 -0.100 0.000 2.352 220 N HA 0.545 5.285 4.740 -0.001 0.000 0.291 220 N C -2.170 173.427 175.510 0.144 0.000 1.040 220 N CA -0.137 52.922 53.050 0.016 0.000 0.864 220 N CB 2.125 40.641 38.487 0.047 0.000 1.440 220 N HN 0.567 nan 8.380 nan 0.000 0.483 221 V N 2.157 122.198 119.914 0.213 0.000 3.007 221 V HA 0.797 4.916 4.120 -0.001 0.000 0.311 221 V C -0.995 175.218 176.094 0.197 0.000 1.120 221 V CA -0.225 62.195 62.300 0.200 0.000 0.980 221 V CB 2.120 34.053 31.823 0.183 0.000 1.033 221 V HN 0.920 nan 8.190 nan 0.000 0.429 222 S N 5.302 121.088 115.700 0.143 0.000 2.625 222 S HA 0.870 5.340 4.470 -0.001 0.000 0.271 222 S C -1.660 173.005 174.600 0.110 0.000 1.161 222 S CA -0.771 57.518 58.200 0.149 0.000 0.820 222 S CB 1.813 65.082 63.200 0.115 0.000 1.137 222 S HN 1.395 nan 8.310 nan 0.000 0.470 223 L N 0.677 121.958 121.223 0.096 0.000 2.455 223 L HA 0.744 5.084 4.340 -0.001 0.000 0.264 223 L C -1.935 174.964 176.870 0.047 0.000 0.968 223 L CA -0.603 54.261 54.840 0.040 0.000 0.827 223 L CB 1.681 43.700 42.059 -0.066 0.000 1.317 223 L HN 0.900 nan 8.230 nan 0.000 0.407 224 I N 5.266 125.850 120.570 0.023 0.000 2.410 224 I HA 0.442 4.611 4.170 -0.001 0.000 0.286 224 I C -0.819 175.316 176.117 0.030 0.000 1.009 224 I CA -0.881 60.441 61.300 0.036 0.000 1.111 224 I CB 1.991 39.996 38.000 0.008 0.000 1.262 224 I HN 0.237 nan 8.210 nan 0.000 0.443 225 V N 6.954 126.923 119.914 0.092 0.000 2.383 225 V HA 0.107 4.227 4.120 -0.001 0.000 0.275 225 V C 0.865 177.055 176.094 0.159 0.000 1.036 225 V CA -0.365 61.964 62.300 0.049 0.000 0.889 225 V CB 1.576 33.402 31.823 0.004 0.000 0.985 225 V HN 0.682 nan 8.190 nan 0.000 0.459 226 V N 1.891 121.791 119.914 -0.023 0.000 3.644 226 V HA 0.798 4.918 4.120 -0.001 0.000 0.267 226 V C 0.533 176.279 176.094 -0.580 0.000 1.277 226 V CA 0.847 63.021 62.300 -0.211 0.000 1.096 226 V CB 0.014 31.739 31.823 -0.163 0.000 0.828 226 V HN 1.005 nan 8.190 nan 0.000 0.446 227 A N -1.447 121.165 122.820 -0.347 0.000 2.540 227 A HA 0.790 5.110 4.320 -0.001 0.000 0.291 227 A C 0.233 177.757 177.584 -0.100 0.000 1.083 227 A CA 0.139 51.998 52.037 -0.297 0.000 0.650 227 A CB 0.428 19.296 19.000 -0.220 0.000 1.292 227 A HN 2.030 nan 8.150 nan 0.000 0.435 228 G N -0.023 108.731 108.800 -0.076 0.000 2.681 228 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.220 228 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.220 228 G C 0.765 175.608 174.900 -0.094 0.000 1.353 228 G CA 0.911 45.964 45.100 -0.078 0.000 0.872 228 G HN 1.645 nan 8.290 nan 0.000 0.557 229 K N -1.142 119.131 120.400 -0.211 0.000 2.127 229 K HA -0.145 4.175 4.320 -0.001 0.000 0.208 229 K C 1.779 178.078 176.600 -0.502 0.000 1.047 229 K CA 2.617 58.662 56.287 -0.404 0.000 0.927 229 K CB -0.252 31.873 32.500 -0.625 0.000 0.716 229 K HN 0.536 nan 8.250 nan 0.000 0.450 230 Y N -1.178 119.050 120.300 -0.119 0.000 2.485 230 Y HA 0.077 4.627 4.550 -0.001 0.000 0.260 230 Y C 1.636 177.471 175.900 -0.107 0.000 1.173 230 Y CA 0.035 58.022 58.100 -0.188 0.000 1.252 230 Y CB -0.026 38.071 38.460 -0.606 0.000 1.123 230 Y HN 0.256 nan 8.280 nan 0.000 0.524 231 H N 0.391 119.434 119.070 -0.045 0.000 2.299 231 H HA 0.044 4.600 4.556 -0.001 0.000 0.302 231 H C 0.192 175.527 175.328 0.012 0.000 1.078 231 H CA 1.451 57.487 56.048 -0.020 0.000 1.323 231 H CB 0.236 29.972 29.762 -0.044 0.000 1.381 231 H HN -0.081 nan 8.280 nan 0.000 0.498 232 I N 2.209 122.698 120.570 -0.136 0.000 2.389 232 I HA 0.148 4.318 4.170 -0.001 0.000 0.288 232 I C -0.601 175.495 176.117 -0.036 0.000 0.999 232 I CA -0.868 60.325 61.300 -0.179 0.000 1.129 232 I CB 1.453 39.365 38.000 -0.147 0.000 1.288 232 I HN 0.135 nan 8.210 nan 0.000 0.444 233 I N 6.237 126.797 120.570 -0.017 0.000 2.371 233 I HA 0.272 4.442 4.170 -0.001 0.000 0.290 233 I C 0.341 176.518 176.117 0.100 0.000 1.028 233 I CA -0.117 61.235 61.300 0.086 0.000 1.345 233 I CB 0.631 38.657 38.000 0.044 0.000 1.407 233 I HN 0.499 nan 8.210 nan 0.000 0.501 234 N N 5.683 124.465 118.700 0.136 0.000 2.607 234 N HA 0.218 4.958 4.740 -0.001 0.000 0.271 234 N C -0.016 175.582 175.510 0.146 0.000 1.142 234 N CA -0.224 52.897 53.050 0.117 0.000 0.810 234 N CB 0.624 39.150 38.487 0.066 0.000 1.306 234 N HN 0.466 nan 8.380 nan 0.000 0.536 235 N N 1.438 120.248 118.700 0.183 0.000 2.461 235 N HA -0.026 4.714 4.740 -0.001 0.000 0.188 235 N C 1.455 177.026 175.510 0.102 0.000 1.134 235 N CA 0.238 53.392 53.050 0.174 0.000 0.878 235 N CB 0.700 39.318 38.487 0.218 0.000 0.972 235 N HN 0.511 nan 8.380 nan 0.000 0.456 236 K N 0.410 120.860 120.400 0.083 0.000 2.021 236 K HA 0.012 4.331 4.320 -0.001 0.000 0.205 236 K C 1.596 178.225 176.600 0.048 0.000 1.047 236 K CA 1.180 57.500 56.287 0.055 0.000 0.943 236 K CB 0.073 32.601 32.500 0.046 0.000 0.725 236 K HN -0.054 nan 8.250 nan 0.000 0.439 237 T N 1.324 115.908 114.554 0.050 0.000 2.777 237 T HA -0.028 4.322 4.350 -0.001 0.000 0.266 237 T C 0.344 175.068 174.700 0.040 0.000 1.040 237 T CA 1.055 63.178 62.100 0.038 0.000 1.141 237 T CB -0.098 68.790 68.868 0.033 0.000 0.868 237 T HN 0.268 nan 8.240 nan 0.000 0.444 238 N N 1.403 120.139 118.700 0.060 0.000 2.804 238 N HA 0.215 4.955 4.740 -0.001 0.000 0.251 238 N C -2.561 173.000 175.510 0.085 0.000 1.250 238 N CA -1.196 51.891 53.050 0.061 0.000 0.820 238 N CB 2.011 40.536 38.487 0.063 0.000 1.156 238 N HN 0.141 nan 8.380 nan 0.000 0.512 239 P HA -0.155 nan 4.420 nan 0.000 0.220 239 P C 1.353 178.677 177.300 0.040 0.000 1.148 239 P CA 1.240 64.371 63.100 0.053 0.000 0.803 239 P CB 0.373 32.090 31.700 0.028 0.000 0.782 240 E N 0.091 120.311 120.200 0.034 0.000 2.481 240 E HA -0.050 4.299 4.350 -0.001 0.000 0.195 240 E C 0.486 177.104 176.600 0.029 0.000 1.047 240 E CA 0.190 56.599 56.400 0.014 0.000 0.867 240 E CB -0.721 28.985 29.700 0.011 0.000 0.858 240 E HN 0.295 nan 8.360 nan 0.000 0.513 241 I N 2.415 123.043 120.570 0.096 0.000 2.256 241 I HA 0.103 4.273 4.170 -0.001 0.000 0.294 241 I C 0.583 176.773 176.117 0.123 0.000 1.127 241 I CA -0.133 61.286 61.300 0.197 0.000 1.247 241 I CB 0.438 38.604 38.000 0.278 0.000 1.460 241 I HN -0.194 nan 8.210 nan 0.000 0.511 242 K N 3.363 123.613 120.400 -0.250 0.000 2.477 242 K HA 0.252 4.571 4.320 -0.001 0.000 0.208 242 K C -0.108 175.690 176.600 -1.336 0.000 1.117 242 K CA 0.087 55.763 56.287 -1.018 0.000 1.039 242 K CB 0.918 33.048 32.500 -0.617 0.000 0.937 242 K HN 0.622 nan 8.250 nan 0.000 0.570 243 S N 0.003 115.338 115.700 -0.609 0.000 2.595 243 S HA 0.759 5.229 4.470 -0.001 0.000 0.270 243 S C -1.015 173.521 174.600 -0.106 0.000 1.145 243 S CA -1.039 56.913 58.200 -0.412 0.000 0.825 243 S CB 1.314 64.330 63.200 -0.307 0.000 1.107 243 S HN 0.127 nan 8.310 nan 0.000 0.461 244 F N -1.908 117.918 119.950 -0.206 0.000 2.773 244 F HA 0.876 5.403 4.527 -0.001 0.000 0.314 244 F C -1.149 174.595 175.800 -0.093 0.000 1.160 244 F CA -0.816 57.001 58.000 -0.306 0.000 0.920 244 F CB 1.145 39.596 39.000 -0.915 0.000 1.323 244 F HN 0.645 nan 8.300 nan 0.000 0.457 245 T N 2.162 116.818 114.554 0.170 0.000 2.893 245 T HA 0.726 5.076 4.350 -0.001 0.000 0.291 245 T C -1.014 173.819 174.700 0.222 0.000 1.028 245 T CA -0.498 61.681 62.100 0.131 0.000 0.995 245 T CB 1.890 70.773 68.868 0.025 0.000 1.051 245 T HN 0.636 nan 8.240 nan 0.000 0.470 246 I N 2.577 123.298 120.570 0.251 0.000 2.447 246 I HA 0.402 4.571 4.170 -0.001 0.000 0.287 246 I C -0.323 175.870 176.117 0.128 0.000 1.023 246 I CA -0.760 60.684 61.300 0.241 0.000 1.083 246 I CB 1.680 39.923 38.000 0.405 0.000 1.245 246 I HN 0.309 nan 8.210 nan 0.000 0.434 247 K N 7.045 127.458 120.400 0.021 0.000 2.221 247 K HA 0.680 5.000 4.320 -0.001 0.000 0.258 247 K C -1.192 175.322 176.600 -0.143 0.000 0.944 247 K CA -0.702 55.534 56.287 -0.085 0.000 0.823 247 K CB 2.422 34.868 32.500 -0.090 0.000 1.113 247 K HN 0.446 nan 8.250 nan 0.000 0.431 248 L N 5.065 126.145 121.223 -0.239 0.000 2.319 248 L HA 0.466 4.805 4.340 -0.001 0.000 0.281 248 L C -0.822 175.703 176.870 -0.575 0.000 1.005 248 L CA -0.783 53.778 54.840 -0.464 0.000 0.828 248 L CB 0.776 42.568 42.059 -0.446 0.000 1.227 248 L HN 0.439 nan 8.230 nan 0.000 0.415 249 L N 3.651 124.510 121.223 -0.606 0.000 2.329 249 L HA 0.602 4.942 4.340 -0.001 0.000 0.279 249 L C -0.923 175.670 176.870 -0.461 0.000 1.014 249 L CA -0.417 54.211 54.840 -0.354 0.000 0.814 249 L CB 1.665 43.622 42.059 -0.171 0.000 1.257 249 L HN 0.337 nan 8.230 nan 0.000 0.424 250 F N 0.792 120.818 119.950 0.126 0.000 2.577 250 F HA 0.420 4.947 4.527 -0.000 0.000 0.318 250 F C 0.345 176.277 175.800 0.220 0.000 1.065 250 F CA -0.964 57.154 58.000 0.197 0.000 0.929 250 F CB 1.559 40.733 39.000 0.290 0.000 1.237 250 F HN 0.524 nan 8.300 nan 0.000 0.468 251 N N 0.957 119.901 118.700 0.406 0.000 2.495 251 N HA 0.178 4.918 4.740 -0.001 0.000 0.294 251 N C 0.622 176.347 175.510 0.359 0.000 1.276 251 N CA -0.646 52.573 53.050 0.280 0.000 0.973 251 N CB 0.201 38.802 38.487 0.190 0.000 1.143 251 N HN 0.680 nan 8.380 nan 0.000 0.589 252 K N -1.408 119.139 120.400 0.245 0.000 2.281 252 K HA -0.054 4.265 4.320 -0.001 0.000 0.203 252 K C 0.067 176.866 176.600 0.332 0.000 1.046 252 K CA 1.210 57.664 56.287 0.278 0.000 0.938 252 K CB -0.350 32.243 32.500 0.156 0.000 0.737 252 K HN 0.348 nan 8.250 nan 0.000 0.458 253 N N 0.569 119.439 118.700 0.283 0.000 2.270 253 N HA 0.055 4.794 4.740 -0.001 0.000 0.198 253 N C 0.537 176.223 175.510 0.294 0.000 1.117 253 N CA 0.840 54.045 53.050 0.258 0.000 0.845 253 N CB 1.086 39.705 38.487 0.221 0.000 0.980 253 N HN 0.550 nan 8.380 nan 0.000 0.486 254 G N 0.214 109.210 108.800 0.326 0.000 2.143 254 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.248 254 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.248 254 G C -0.063 175.169 174.900 0.553 0.000 0.991 254 G CA 0.111 45.359 45.100 0.247 0.000 0.689 254 G HN 0.188 nan 8.290 nan 0.000 0.522 255 V N 1.099 121.337 119.914 0.539 0.000 2.509 255 V HA 0.562 4.682 4.120 -0.001 0.000 0.284 255 V C 0.970 177.342 176.094 0.464 0.000 1.047 255 V CA -0.777 61.781 62.300 0.429 0.000 0.952 255 V CB 1.631 33.553 31.823 0.165 0.000 0.988 255 V HN 0.435 nan 8.190 nan 0.000 0.469 256 L N 6.055 127.510 121.223 0.386 0.000 2.455 256 L HA 0.231 4.571 4.340 -0.001 0.000 0.272 256 L C -0.180 176.681 176.870 -0.015 0.000 1.174 256 L CA 0.807 55.679 54.840 0.053 0.000 0.869 256 L CB 0.122 42.176 42.059 -0.008 0.000 1.130 256 L HN 0.477 nan 8.230 nan 0.000 0.474 257 L N 4.289 125.456 121.223 -0.093 0.000 2.375 257 L HA 0.258 4.597 4.340 -0.001 0.000 0.271 257 L C 1.029 177.858 176.870 -0.069 0.000 1.107 257 L CA -0.603 54.207 54.840 -0.050 0.000 0.806 257 L CB 1.029 43.066 42.059 -0.037 0.000 1.146 257 L HN 0.720 nan 8.230 nan 0.000 0.447 258 D N -0.054 120.325 120.400 -0.035 0.000 2.350 258 D HA -0.174 4.465 4.640 -0.001 0.000 0.216 258 D C 0.998 177.279 176.300 -0.033 0.000 0.968 258 D CA 0.854 54.837 54.000 -0.029 0.000 0.894 258 D CB -0.175 40.617 40.800 -0.012 0.000 0.909 258 D HN 0.345 nan 8.370 nan 0.000 0.520 259 N N -0.077 118.598 118.700 -0.042 0.000 2.515 259 N HA 0.016 4.756 4.740 -0.001 0.000 0.185 259 N C -0.199 175.276 175.510 -0.059 0.000 1.109 259 N CA 0.125 53.151 53.050 -0.040 0.000 0.903 259 N CB 0.105 38.570 38.487 -0.037 0.000 0.969 259 N HN 0.054 nan 8.380 nan 0.000 0.450 260 S N 0.411 116.056 115.700 -0.091 0.000 2.584 260 S HA 0.070 4.540 4.470 -0.001 0.000 0.270 260 S C 1.199 175.758 174.600 -0.068 0.000 1.346 260 S CA -0.332 57.795 58.200 -0.123 0.000 1.018 260 S CB 0.655 63.727 63.200 -0.214 0.000 0.899 260 S HN 0.310 nan 8.310 nan 0.000 0.542 261 N N 0.169 118.839 118.700 -0.050 0.000 2.270 261 N HA 0.022 4.762 4.740 -0.001 0.000 0.181 261 N C 0.171 175.678 175.510 -0.004 0.000 1.016 261 N CA 0.222 53.266 53.050 -0.010 0.000 0.870 261 N CB -0.117 38.383 38.487 0.021 0.000 0.979 261 N HN 0.414 nan 8.380 nan 0.000 0.431 262 L N 1.200 122.410 121.223 -0.023 0.000 2.367 262 L HA 0.359 4.699 4.340 -0.001 0.000 0.275 262 L C 0.570 177.474 176.870 0.056 0.000 1.129 262 L CA -0.339 54.505 54.840 0.006 0.000 0.839 262 L CB 0.272 42.295 42.059 -0.059 0.000 1.133 262 L HN 0.023 nan 8.230 nan 0.000 0.453 263 G N 3.811 112.725 108.800 0.190 0.000 2.406 263 G HA2 0.134 4.094 3.960 -0.001 0.000 0.251 263 G HA3 0.134 4.094 3.960 -0.001 0.000 0.251 263 G C 0.519 175.557 174.900 0.231 0.000 1.271 263 G CA -0.464 44.799 45.100 0.271 0.000 0.859 263 G HN 0.881 nan 8.290 nan 0.000 0.540 264 K N 1.838 122.293 120.400 0.091 0.000 2.152 264 K HA -0.143 4.176 4.320 -0.001 0.000 0.206 264 K C 2.663 179.270 176.600 0.011 0.000 1.048 264 K CA 1.343 57.669 56.287 0.065 0.000 0.933 264 K CB 0.003 32.508 32.500 0.010 0.000 0.721 264 K HN 0.505 nan 8.250 nan 0.000 0.447 265 A N 0.319 123.026 122.820 -0.187 0.000 2.121 265 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 265 A C 1.151 178.476 177.584 -0.432 0.000 1.154 265 A CA 1.039 52.837 52.037 -0.398 0.000 0.679 265 A CB -0.390 18.214 19.000 -0.660 0.000 0.795 265 A HN 0.292 nan 8.150 nan 0.000 0.458 266 Y N -2.681 117.704 120.300 0.141 0.000 2.457 266 Y HA 0.169 4.718 4.550 -0.001 0.000 0.263 266 Y C 0.594 176.670 175.900 0.293 0.000 1.164 266 Y CA -0.613 57.585 58.100 0.163 0.000 1.274 266 Y CB 0.151 38.687 38.460 0.127 0.000 1.097 266 Y HN 0.525 nan 8.280 nan 0.000 0.523 267 W N 2.069 123.463 121.300 0.156 0.000 2.471 267 W HA 0.466 5.126 4.660 -0.001 0.000 0.318 267 W C -1.408 175.236 176.519 0.208 0.000 1.034 267 W CA -0.520 56.941 57.345 0.194 0.000 1.224 267 W CB 1.251 30.834 29.460 0.205 0.000 1.335 267 W HN 0.049 nan 8.180 nan 0.000 0.452 268 N N 2.757 121.281 118.700 -0.293 0.000 3.356 268 N HA 0.277 5.017 4.740 -0.001 0.000 0.246 268 N C -1.515 173.753 175.510 -0.404 0.000 1.480 268 N CA -0.733 52.209 53.050 -0.181 0.000 0.877 268 N CB 0.912 39.452 38.487 0.088 0.000 1.431 268 N HN 0.073 nan 8.380 nan 0.000 0.500 269 F N 1.637 121.454 119.950 -0.221 0.000 2.496 269 F HA 0.246 4.773 4.527 -0.000 0.000 0.344 269 F C 1.331 176.985 175.800 -0.243 0.000 1.155 269 F CA 0.125 57.922 58.000 -0.339 0.000 1.302 269 F CB 0.428 39.251 39.000 -0.295 0.000 1.159 269 F HN 0.284 nan 8.300 nan 0.000 0.595 270 R N 1.198 121.524 120.500 -0.290 0.000 2.438 270 R HA 0.338 4.677 4.340 -0.001 0.000 0.287 270 R C -0.784 175.420 176.300 -0.160 0.000 1.077 270 R CA -0.019 55.783 56.100 -0.497 0.000 1.034 270 R CB 0.698 30.221 30.300 -1.296 0.000 0.993 270 R HN 0.616 nan 8.270 nan 0.000 0.459 271 S N 3.080 118.787 115.700 0.011 0.000 2.746 271 S HA 0.463 4.933 4.470 -0.001 0.000 0.273 271 S C 0.150 174.804 174.600 0.091 0.000 1.172 271 S CA 0.312 58.533 58.200 0.034 0.000 1.116 271 S CB 0.680 63.922 63.200 0.070 0.000 1.057 271 S HN 1.114 nan 8.310 nan 0.000 0.483 272 G N 4.968 113.793 108.800 0.042 0.000 2.591 272 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.298 272 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.298 272 G C 0.331 175.361 174.900 0.216 0.000 1.195 272 G CA 0.377 45.530 45.100 0.089 0.000 0.989 272 G HN 0.638 nan 8.290 nan 0.000 0.551 273 N N 1.383 120.243 118.700 0.266 0.000 2.279 273 N HA 0.401 5.141 4.740 -0.001 0.000 0.226 273 N C 0.379 176.113 175.510 0.373 0.000 1.126 273 N CA 0.962 54.249 53.050 0.396 0.000 0.846 273 N CB 0.833 39.442 38.487 0.203 0.000 1.050 273 N HN 0.508 nan 8.380 nan 0.000 0.502 274 S N -0.808 115.136 115.700 0.406 0.000 3.081 274 S HA 0.486 4.955 4.470 -0.001 0.000 0.316 274 S C -0.745 174.133 174.600 0.464 0.000 1.089 274 S CA -0.610 57.773 58.200 0.306 0.000 0.897 274 S CB 1.088 64.388 63.200 0.167 0.000 1.358 274 S HN 0.137 nan 8.310 nan 0.000 0.678 275 N N -0.246 118.636 118.700 0.303 0.000 2.457 275 N HA 0.549 5.289 4.740 -0.001 0.000 0.290 275 N C -0.834 174.773 175.510 0.162 0.000 1.232 275 N CA -0.885 52.330 53.050 0.275 0.000 0.852 275 N CB 1.658 40.278 38.487 0.221 0.000 1.313 275 N HN 0.492 nan 8.380 nan 0.000 0.522 276 V N -0.652 119.346 119.914 0.140 0.000 3.237 276 V HA 0.074 4.194 4.120 -0.001 0.000 0.305 276 V C 1.077 177.223 176.094 0.086 0.000 1.096 276 V CA -0.081 62.280 62.300 0.102 0.000 1.130 276 V CB 1.100 32.990 31.823 0.110 0.000 1.048 276 V HN 0.700 nan 8.190 nan 0.000 0.484 277 S N 0.488 116.225 115.700 0.063 0.000 2.423 277 S HA -0.020 4.450 4.470 -0.001 0.000 0.231 277 S C 0.908 175.532 174.600 0.041 0.000 1.014 277 S CA 1.520 59.748 58.200 0.046 0.000 0.965 277 S CB -0.196 63.025 63.200 0.035 0.000 0.785 277 S HN 1.021 nan 8.310 nan 0.000 0.495 278 T N 0.712 115.298 114.554 0.052 0.000 2.907 278 T HA 0.644 4.994 4.350 -0.001 0.000 0.292 278 T C -0.698 174.042 174.700 0.066 0.000 1.043 278 T CA -0.714 61.412 62.100 0.045 0.000 1.003 278 T CB 1.311 70.202 68.868 0.037 0.000 1.084 278 T HN 0.184 nan 8.240 nan 0.000 0.483 279 A N 3.231 126.069 122.820 0.030 0.000 2.565 279 A HA 0.382 4.701 4.320 -0.001 0.000 0.237 279 A C -0.056 177.561 177.584 0.055 0.000 1.053 279 A CA 0.073 52.106 52.037 -0.007 0.000 0.755 279 A CB -0.603 18.356 19.000 -0.069 0.000 0.980 279 A HN 0.854 nan 8.150 nan 0.000 0.506 280 Y N 0.347 120.713 120.300 0.110 0.000 2.314 280 Y HA 0.452 5.001 4.550 -0.001 0.000 0.334 280 Y C 0.990 176.975 175.900 0.141 0.000 1.266 280 Y CA -0.227 57.971 58.100 0.164 0.000 1.391 280 Y CB 0.609 39.246 38.460 0.295 0.000 1.306 280 Y HN 0.817 nan 8.280 nan 0.000 0.558 281 E N 0.523 120.955 120.200 0.388 0.000 2.372 281 E HA 0.254 4.604 4.350 -0.001 0.000 0.201 281 E C -0.576 176.236 176.600 0.354 0.000 0.938 281 E CA -0.146 56.408 56.400 0.257 0.000 0.944 281 E CB 0.409 30.206 29.700 0.160 0.000 0.937 281 E HN 0.600 nan 8.360 nan 0.000 0.495 282 K N 0.065 120.733 120.400 0.446 0.000 2.513 282 K HA 0.599 4.918 4.320 -0.001 0.000 0.251 282 K C -1.368 175.398 176.600 0.278 0.000 0.939 282 K CA -0.327 56.162 56.287 0.337 0.000 0.793 282 K CB 2.262 34.880 32.500 0.197 0.000 1.241 282 K HN 0.059 nan 8.250 nan 0.000 0.431 283 A N 3.458 126.400 122.820 0.203 0.000 2.758 283 A HA 0.250 4.570 4.320 -0.001 0.000 0.223 283 A C 0.689 178.345 177.584 0.120 0.000 0.877 283 A CA -0.332 51.764 52.037 0.099 0.000 1.152 283 A CB -0.400 18.339 19.000 -0.435 0.000 1.239 283 A HN 0.767 nan 8.150 nan 0.000 0.470 284 I N -0.126 120.499 120.570 0.091 0.000 2.454 284 I HA -0.185 3.985 4.170 -0.001 0.000 0.254 284 I C 2.448 178.535 176.117 -0.050 0.000 1.156 284 I CA 1.672 62.957 61.300 -0.025 0.000 1.433 284 I CB -0.019 38.001 38.000 0.033 0.000 1.082 284 I HN 0.485 nan 8.210 nan 0.000 0.432 285 G N 0.023 108.839 108.800 0.027 0.000 2.625 285 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.214 285 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.214 285 G C 1.116 175.863 174.900 -0.256 0.000 1.132 285 G CA 0.223 45.259 45.100 -0.108 0.000 0.782 285 G HN 0.331 nan 8.290 nan 0.000 0.538 286 F N -0.203 119.671 119.950 -0.126 0.000 2.678 286 F HA 0.463 4.990 4.527 -0.001 0.000 0.305 286 F C 1.103 176.867 175.800 -0.061 0.000 1.090 286 F CA -0.431 57.512 58.000 -0.096 0.000 1.272 286 F CB 0.291 39.221 39.000 -0.116 0.000 1.060 286 F HN -0.071 nan 8.300 nan 0.000 0.576 287 M N 1.429 120.973 119.600 -0.092 0.000 2.250 287 M HA 0.272 4.752 4.480 -0.001 0.000 0.344 287 M C -2.419 173.860 176.300 -0.036 0.000 1.150 287 M CA -2.516 52.596 55.300 -0.315 0.000 1.147 287 M CB 0.003 31.937 32.600 -1.110 0.000 1.498 287 M HN -0.267 nan 8.290 nan 0.000 0.461 288 P HA 0.032 nan 4.420 nan 0.000 0.271 288 P C -0.184 177.294 177.300 0.297 0.000 1.220 288 P CA -0.163 63.001 63.100 0.107 0.000 0.768 288 P CB 0.185 31.807 31.700 -0.131 0.000 0.848 289 N N 3.488 122.342 118.700 0.257 0.000 2.411 289 N HA -0.046 4.694 4.740 -0.001 0.000 0.265 289 N C 0.954 176.540 175.510 0.126 0.000 1.266 289 N CA 0.355 53.468 53.050 0.105 0.000 0.889 289 N CB 0.381 38.824 38.487 -0.075 0.000 1.069 289 N HN 0.379 nan 8.380 nan 0.000 0.476 290 L N 3.860 125.195 121.223 0.187 0.000 2.291 290 L HA -0.111 4.229 4.340 -0.001 0.000 0.214 290 L C 2.068 178.975 176.870 0.061 0.000 1.120 290 L CA 0.448 55.379 54.840 0.152 0.000 0.799 290 L CB 0.076 42.213 42.059 0.130 0.000 0.925 290 L HN 0.428 nan 8.230 nan 0.000 0.446 291 V N -0.509 119.407 119.914 0.004 0.000 2.446 291 V HA -0.131 3.989 4.120 -0.001 0.000 0.244 291 V C 2.625 178.665 176.094 -0.089 0.000 1.039 291 V CA 1.526 63.811 62.300 -0.024 0.000 1.045 291 V CB -0.411 31.393 31.823 -0.030 0.000 0.681 291 V HN 0.434 nan 8.190 nan 0.000 0.459 292 A N -0.772 121.896 122.820 -0.253 0.000 1.898 292 A HA -0.101 4.218 4.320 -0.001 0.000 0.216 292 A C 0.881 178.217 177.584 -0.413 0.000 1.181 292 A CA 1.406 53.133 52.037 -0.518 0.000 0.620 292 A CB -0.343 18.000 19.000 -1.095 0.000 0.819 292 A HN 0.604 nan 8.150 nan 0.000 0.442 293 Y N -0.700 119.666 120.300 0.110 0.000 2.705 293 Y HA 0.431 4.981 4.550 -0.001 0.000 0.355 293 Y C -2.920 173.049 175.900 0.115 0.000 1.039 293 Y CA -3.930 54.253 58.100 0.138 0.000 1.233 293 Y CB 0.109 38.678 38.460 0.182 0.000 1.103 293 Y HN 0.074 nan 8.280 nan 0.000 0.624 294 P HA 0.096 nan 4.420 nan 0.000 0.274 294 P C 0.159 177.519 177.300 0.100 0.000 1.231 294 P CA -0.468 62.704 63.100 0.120 0.000 0.790 294 P CB 1.018 32.771 31.700 0.089 0.000 0.951 295 K N 2.497 122.931 120.400 0.056 0.000 2.276 295 K HA 0.205 4.524 4.320 -0.001 0.000 0.259 295 K C -2.130 174.480 176.600 0.018 0.000 1.001 295 K CA -1.304 55.000 56.287 0.028 0.000 0.927 295 K CB -0.694 31.805 32.500 -0.002 0.000 0.969 295 K HN 0.343 nan 8.250 nan 0.000 0.490 296 P HA 0.000 nan 4.420 nan 0.000 0.266 296 P C -0.356 176.937 177.300 -0.012 0.000 1.195 296 P CA 0.235 63.330 63.100 -0.008 0.000 0.768 296 P CB 0.725 32.415 31.700 -0.016 0.000 0.838 297 S N 1.079 116.768 115.700 -0.018 0.000 2.873 297 S HA 0.298 4.768 4.470 -0.001 0.000 0.303 297 S C 0.283 174.868 174.600 -0.025 0.000 1.222 297 S CA -0.689 57.500 58.200 -0.017 0.000 0.923 297 S CB 0.608 63.801 63.200 -0.011 0.000 1.286 297 S HN 0.276 nan 8.310 nan 0.000 0.571 298 N N 0.323 119.010 118.700 -0.023 0.000 2.336 298 N HA 0.267 5.007 4.740 -0.001 0.000 0.189 298 N C -0.177 175.311 175.510 -0.036 0.000 1.113 298 N CA 0.016 53.050 53.050 -0.027 0.000 0.858 298 N CB 0.245 38.720 38.487 -0.020 0.000 0.970 298 N HN 0.419 nan 8.380 nan 0.000 0.471 299 S N 0.735 116.412 115.700 -0.038 0.000 2.614 299 S HA 0.068 4.537 4.470 -0.001 0.000 0.265 299 S C 0.266 174.804 174.600 -0.104 0.000 1.303 299 S CA -0.539 57.629 58.200 -0.053 0.000 1.000 299 S CB 1.227 64.407 63.200 -0.033 0.000 0.935 299 S HN 0.152 nan 8.310 nan 0.000 0.551 300 K N 1.512 121.813 120.400 -0.164 0.000 2.451 300 K HA 0.005 4.325 4.320 -0.001 0.000 0.280 300 K C -0.157 176.192 176.600 -0.418 0.000 1.020 300 K CA 0.051 56.159 56.287 -0.297 0.000 1.008 300 K CB 0.354 32.614 32.500 -0.399 0.000 0.917 300 K HN 0.240 nan 8.250 nan 0.000 0.478 301 K N 4.329 124.535 120.400 -0.323 0.000 2.227 301 K HA 0.129 4.449 4.320 -0.001 0.000 0.280 301 K C -1.236 175.206 176.600 -0.263 0.000 1.041 301 K CA -0.240 55.917 56.287 -0.217 0.000 0.905 301 K CB 0.419 32.860 32.500 -0.098 0.000 1.068 301 K HN 0.408 nan 8.250 nan 0.000 0.470 302 Y N 0.300 120.630 120.300 0.050 0.000 2.453 302 Y HA 0.321 4.870 4.550 -0.001 0.000 0.326 302 Y C 1.143 177.084 175.900 0.069 0.000 1.186 302 Y CA -0.524 57.611 58.100 0.059 0.000 1.200 302 Y CB 1.677 40.178 38.460 0.069 0.000 1.247 302 Y HN 0.665 nan 8.280 nan 0.000 0.482 303 A N 1.527 124.509 122.820 0.270 0.000 2.251 303 A HA 0.008 4.328 4.320 -0.001 0.000 0.209 303 A C 1.886 179.574 177.584 0.174 0.000 1.187 303 A CA 0.228 52.364 52.037 0.165 0.000 0.823 303 A CB -0.645 18.440 19.000 0.143 0.000 0.846 303 A HN 0.834 nan 8.150 nan 0.000 0.486 304 R N 0.416 121.056 120.500 0.233 0.000 2.316 304 R HA -0.089 4.251 4.340 -0.001 0.000 0.202 304 R C 0.215 176.734 176.300 0.364 0.000 1.029 304 R CA 1.305 57.561 56.100 0.260 0.000 1.018 304 R CB -0.489 29.946 30.300 0.225 0.000 0.888 304 R HN 0.393 nan 8.270 nan 0.000 0.471 305 D N 0.714 121.302 120.400 0.313 0.000 2.324 305 D HA 0.075 4.715 4.640 -0.001 0.000 0.235 305 D C 0.280 176.518 176.300 -0.104 0.000 1.095 305 D CA 0.011 54.139 54.000 0.212 0.000 0.871 305 D CB -0.051 40.893 40.800 0.240 0.000 0.906 305 D HN 0.322 nan 8.370 nan 0.000 0.522 306 I N -0.153 120.360 120.570 -0.094 0.000 2.569 306 I HA 0.367 4.536 4.170 -0.001 0.000 0.296 306 I C -0.845 175.143 176.117 -0.215 0.000 1.028 306 I CA -1.251 59.858 61.300 -0.318 0.000 1.082 306 I CB 2.786 40.601 38.000 -0.309 0.000 1.264 306 I HN -0.300 nan 8.210 nan 0.000 0.429 307 V N 5.604 125.294 119.914 -0.373 0.000 2.531 307 V HA 0.401 4.521 4.120 -0.001 0.000 0.301 307 V C -1.118 174.801 176.094 -0.291 0.000 1.034 307 V CA -0.704 61.504 62.300 -0.154 0.000 0.865 307 V CB 1.720 33.510 31.823 -0.055 0.000 0.995 307 V HN 0.435 nan 8.190 nan 0.000 0.424 308 Y N 2.042 122.299 120.300 -0.071 0.000 2.420 308 Y HA 0.815 5.364 4.550 -0.001 0.000 0.334 308 Y C 0.775 176.527 175.900 -0.248 0.000 1.094 308 Y CA 0.022 58.020 58.100 -0.170 0.000 1.126 308 Y CB 2.394 40.776 38.460 -0.130 0.000 1.217 308 Y HN 0.774 nan 8.280 nan 0.000 0.462 309 G N 0.306 108.888 108.800 -0.363 0.000 2.695 309 G HA2 0.582 4.541 3.960 -0.001 0.000 0.290 309 G HA3 0.582 4.541 3.960 -0.001 0.000 0.290 309 G C -1.622 172.924 174.900 -0.590 0.000 1.410 309 G CA -0.829 43.698 45.100 -0.955 0.000 0.844 309 G HN 0.380 nan 8.290 nan 0.000 0.478 310 T N 0.455 114.723 114.554 -0.477 0.000 2.848 310 T HA 0.591 4.940 4.350 -0.001 0.000 0.285 310 T C -0.410 174.116 174.700 -0.290 0.000 0.995 310 T CA -0.165 61.744 62.100 -0.318 0.000 0.970 310 T CB 1.297 70.030 68.868 -0.226 0.000 0.976 310 T HN 0.780 nan 8.240 nan 0.000 0.441 311 I N -0.512 119.870 120.570 -0.314 0.000 3.170 311 I HA 0.785 4.954 4.170 -0.001 0.000 0.312 311 I C -1.575 174.233 176.117 -0.515 0.000 1.085 311 I CA -1.724 59.473 61.300 -0.171 0.000 0.999 311 I CB 0.925 38.948 38.000 0.038 0.000 1.233 311 I HN 0.493 nan 8.210 nan 0.000 0.467 312 Y N 1.924 122.193 120.300 -0.051 0.000 2.361 312 Y HA 0.639 5.188 4.550 -0.001 0.000 0.337 312 Y C -0.533 175.239 175.900 -0.213 0.000 0.965 312 Y CA -0.805 57.229 58.100 -0.110 0.000 1.091 312 Y CB 1.774 40.197 38.460 -0.062 0.000 1.182 312 Y HN 0.397 nan 8.280 nan 0.000 0.450 313 L N 3.171 124.232 121.223 -0.269 0.000 2.410 313 L HA 0.283 4.622 4.340 -0.001 0.000 0.273 313 L C 1.249 177.963 176.870 -0.260 0.000 1.152 313 L CA 0.322 54.907 54.840 -0.426 0.000 0.855 313 L CB 0.288 41.924 42.059 -0.705 0.000 1.129 313 L HN 1.085 nan 8.230 nan 0.000 0.463 314 G N 2.358 111.028 108.800 -0.216 0.000 2.180 314 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.263 314 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.263 314 G C 0.987 175.841 174.900 -0.077 0.000 0.989 314 G CA 0.601 45.618 45.100 -0.138 0.000 0.692 314 G HN 1.422 nan 8.290 nan 0.000 0.526 315 G N -1.288 107.489 108.800 -0.038 0.000 2.168 315 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.263 315 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.263 315 G C 0.364 175.247 174.900 -0.028 0.000 0.977 315 G CA 1.243 46.339 45.100 -0.007 0.000 0.659 315 G HN 1.022 nan 8.290 nan 0.000 0.533 316 K N 0.840 121.226 120.400 -0.024 0.000 2.276 316 K HA 0.321 4.641 4.320 -0.001 0.000 0.283 316 K C -1.082 175.519 176.600 0.001 0.000 1.044 316 K CA -1.348 54.921 56.287 -0.030 0.000 0.944 316 K CB 1.817 34.294 32.500 -0.039 0.000 1.012 316 K HN 0.024 nan 8.250 nan 0.000 0.472 317 P HA -0.177 nan 4.420 nan 0.000 0.222 317 P C 0.106 177.451 177.300 0.076 0.000 1.147 317 P CA 1.304 64.311 63.100 -0.154 0.000 0.790 317 P CB 0.195 31.797 31.700 -0.164 0.000 0.780 318 D N -1.067 119.394 120.400 0.102 0.000 2.358 318 D HA -0.007 4.633 4.640 -0.001 0.000 0.224 318 D C 0.429 176.857 176.300 0.213 0.000 1.123 318 D CA -0.019 54.073 54.000 0.153 0.000 0.833 318 D CB -0.447 40.413 40.800 0.100 0.000 0.946 318 D HN 0.214 nan 8.370 nan 0.000 0.505 319 Q N 1.354 121.281 119.800 0.212 0.000 2.831 319 Q HA 0.254 4.594 4.340 -0.001 0.000 0.366 319 Q C -2.533 173.489 176.000 0.036 0.000 0.899 319 Q CA -1.617 54.226 55.803 0.067 0.000 0.987 319 Q CB 1.947 30.506 28.738 -0.298 0.000 1.382 319 Q HN 0.240 nan 8.270 nan 0.000 0.403 320 P HA 0.280 nan 4.420 nan 0.000 0.275 320 P C -0.909 176.363 177.300 -0.047 0.000 1.228 320 P CA -0.003 62.918 63.100 -0.298 0.000 0.786 320 P CB 1.536 33.124 31.700 -0.186 0.000 0.927 321 A N 2.397 125.127 122.820 -0.150 0.000 2.515 321 A HA 0.549 4.868 4.320 -0.001 0.000 0.298 321 A C -0.936 176.666 177.584 0.030 0.000 1.059 321 A CA -0.690 51.425 52.037 0.130 0.000 0.698 321 A CB 1.374 20.508 19.000 0.223 0.000 1.289 321 A HN 0.280 nan 8.150 nan 0.000 0.404 322 V N 2.230 122.204 119.914 0.101 0.000 2.509 322 V HA 0.397 4.517 4.120 -0.001 0.000 0.284 322 V C -0.021 176.034 176.094 -0.066 0.000 1.047 322 V CA -0.196 62.097 62.300 -0.011 0.000 0.952 322 V CB 1.363 33.193 31.823 0.013 0.000 0.988 322 V HN 0.719 nan 8.190 nan 0.000 0.469 323 I N 5.288 125.723 120.570 -0.227 0.000 2.382 323 I HA 0.470 4.640 4.170 -0.001 0.000 0.286 323 I C -0.162 175.713 176.117 -0.404 0.000 1.002 323 I CA -0.503 60.515 61.300 -0.470 0.000 1.135 323 I CB 0.728 38.431 38.000 -0.494 0.000 1.288 323 I HN 0.615 nan 8.210 nan 0.000 0.448 324 K N 5.990 126.124 120.400 -0.445 0.000 2.235 324 K HA 0.485 4.804 4.320 -0.001 0.000 0.266 324 K C -1.112 175.140 176.600 -0.579 0.000 0.980 324 K CA -0.349 55.587 56.287 -0.585 0.000 0.849 324 K CB 1.364 33.520 32.500 -0.574 0.000 1.098 324 K HN 0.570 nan 8.250 nan 0.000 0.445 325 T N 2.685 116.832 114.554 -0.678 0.000 2.807 325 T HA 0.330 4.680 4.350 -0.001 0.000 0.279 325 T C -0.908 173.182 174.700 -1.018 0.000 0.993 325 T CA -0.477 61.138 62.100 -0.809 0.000 0.970 325 T CB 1.653 69.986 68.868 -0.891 0.000 0.950 325 T HN 0.503 nan 8.240 nan 0.000 0.441 326 T N 3.206 117.159 114.554 -1.003 0.000 2.861 326 T HA 0.631 4.981 4.350 -0.001 0.000 0.287 326 T C -0.994 173.145 174.700 -0.935 0.000 1.003 326 T CA -0.521 61.050 62.100 -0.881 0.000 0.977 326 T CB 0.598 69.160 68.868 -0.510 0.000 0.996 326 T HN 0.301 nan 8.240 nan 0.000 0.448 327 F N 1.876 121.605 119.950 -0.369 0.000 2.443 327 F HA 0.414 4.941 4.527 -0.000 0.000 0.335 327 F C 1.296 177.025 175.800 -0.118 0.000 1.104 327 F CA -1.350 56.453 58.000 -0.328 0.000 1.013 327 F CB 0.446 39.074 39.000 -0.619 0.000 1.136 327 F HN 0.705 nan 8.300 nan 0.000 0.470 328 N N 1.166 119.952 118.700 0.144 0.000 2.725 328 N HA -0.219 4.521 4.740 -0.001 0.000 0.249 328 N C 0.462 176.008 175.510 0.060 0.000 1.103 328 N CA 0.219 53.354 53.050 0.143 0.000 0.707 328 N CB -0.396 38.224 38.487 0.223 0.000 1.043 328 N HN 0.579 nan 8.380 nan 0.000 0.553 329 Q N -0.157 119.640 119.800 -0.006 0.000 2.282 329 Q HA 0.120 4.460 4.340 -0.001 0.000 0.206 329 Q C 0.196 176.173 176.000 -0.039 0.000 0.878 329 Q CA 0.595 56.381 55.803 -0.029 0.000 0.944 329 Q CB 0.571 29.268 28.738 -0.068 0.000 1.100 329 Q HN 0.428 nan 8.270 nan 0.000 0.509 330 E N 1.454 121.634 120.200 -0.034 0.000 2.314 330 E HA 0.233 4.583 4.350 -0.001 0.000 0.262 330 E C 0.363 176.949 176.600 -0.023 0.000 1.093 330 E CA -0.043 56.334 56.400 -0.038 0.000 0.908 330 E CB 1.062 30.734 29.700 -0.047 0.000 1.091 330 E HN 0.094 nan 8.360 nan 0.000 0.425 331 T N -3.626 110.913 114.554 -0.025 0.000 2.937 331 T HA 0.566 4.916 4.350 -0.001 0.000 0.283 331 T C 0.883 175.573 174.700 -0.017 0.000 1.012 331 T CA -0.262 61.826 62.100 -0.019 0.000 0.997 331 T CB 1.416 70.273 68.868 -0.019 0.000 1.136 331 T HN 0.612 nan 8.240 nan 0.000 0.551 332 G N -0.248 108.544 108.800 -0.012 0.000 2.147 332 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.244 332 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.244 332 G C 0.304 175.204 174.900 0.000 0.000 1.005 332 G CA 0.159 45.255 45.100 -0.008 0.000 0.713 332 G HN 1.956 nan 8.290 nan 0.000 0.515 333 C N -3.611 115.691 119.300 0.003 0.000 3.306 333 C HA 0.832 5.291 4.460 -0.001 0.000 0.335 333 C C 0.869 175.855 174.990 -0.006 0.000 1.382 333 C CA -0.482 58.552 59.018 0.027 0.000 1.254 333 C CB 1.783 29.553 27.740 0.049 0.000 1.555 333 C HN 0.081 nan 8.230 nan 0.000 0.463 334 E N -0.383 119.810 120.200 -0.012 0.000 2.216 334 E HA 0.192 4.541 4.350 -0.001 0.000 0.192 334 E C -0.558 175.760 176.600 -0.470 0.000 0.973 334 E CA 1.284 57.537 56.400 -0.246 0.000 0.851 334 E CB 0.168 29.697 29.700 -0.286 0.000 0.804 334 E HN 0.762 nan 8.360 nan 0.000 0.477 335 Y N -0.950 119.466 120.300 0.193 0.000 2.588 335 Y HA 0.374 4.924 4.550 -0.001 0.000 0.343 335 Y C -0.066 176.019 175.900 0.308 0.000 1.065 335 Y CA -1.030 57.207 58.100 0.228 0.000 1.038 335 Y CB 2.056 40.656 38.460 0.233 0.000 1.297 335 Y HN -0.221 nan 8.280 nan 0.000 0.467 336 S N 0.691 116.648 115.700 0.428 0.000 2.565 336 S HA 0.820 5.290 4.470 -0.001 0.000 0.269 336 S C -1.730 172.985 174.600 0.191 0.000 1.153 336 S CA -0.819 57.549 58.200 0.280 0.000 0.835 336 S CB 1.544 64.782 63.200 0.063 0.000 1.122 336 S HN 0.554 nan 8.310 nan 0.000 0.462 337 I N 1.525 122.131 120.570 0.060 0.000 2.478 337 I HA 0.445 4.615 4.170 -0.001 0.000 0.287 337 I C -0.836 175.006 176.117 -0.457 0.000 1.042 337 I CA -0.333 60.857 61.300 -0.184 0.000 1.067 337 I CB 2.421 40.376 38.000 -0.076 0.000 1.233 337 I HN 0.689 nan 8.210 nan 0.000 0.431 338 T N 5.979 120.163 114.554 -0.617 0.000 2.807 338 T HA 0.561 4.910 4.350 -0.001 0.000 0.279 338 T C -0.746 173.521 174.700 -0.722 0.000 0.993 338 T CA -0.342 61.440 62.100 -0.530 0.000 0.970 338 T CB 0.804 69.467 68.868 -0.341 0.000 0.950 338 T HN 0.077 nan 8.240 nan 0.000 0.441 339 F N 2.393 122.220 119.950 -0.204 0.000 2.388 339 F HA 0.385 4.912 4.527 -0.001 0.000 0.358 339 F C 0.458 176.045 175.800 -0.354 0.000 1.122 339 F CA -1.183 56.612 58.000 -0.342 0.000 1.056 339 F CB 1.163 40.039 39.000 -0.206 0.000 1.155 339 F HN 0.376 nan 8.300 nan 0.000 0.461 340 D N 4.237 124.438 120.400 -0.331 0.000 2.414 340 D HA 0.257 4.896 4.640 -0.001 0.000 0.232 340 D C -0.727 175.307 176.300 -0.444 0.000 1.070 340 D CA -0.122 53.703 54.000 -0.292 0.000 0.839 340 D CB 1.265 41.914 40.800 -0.251 0.000 1.079 340 D HN 0.156 nan 8.370 nan 0.000 0.521 341 F N 1.351 121.043 119.950 -0.430 0.000 2.404 341 F HA 0.361 4.887 4.527 -0.001 0.000 0.339 341 F C 1.119 176.723 175.800 -0.327 0.000 1.105 341 F CA -0.268 57.484 58.000 -0.413 0.000 1.087 341 F CB 1.462 39.944 39.000 -0.864 0.000 1.143 341 F HN 0.146 nan 8.300 nan 0.000 0.491 342 S N 1.850 117.627 115.700 0.128 0.000 2.588 342 S HA 0.796 5.265 4.470 -0.001 0.000 0.269 342 S C -1.768 173.003 174.600 0.285 0.000 1.157 342 S CA -1.045 57.144 58.200 -0.019 0.000 0.824 342 S CB 1.600 64.704 63.200 -0.159 0.000 1.126 342 S HN 0.746 nan 8.310 nan 0.000 0.464 343 W N -0.217 121.142 121.300 0.098 0.000 3.118 343 W HA 0.735 5.395 4.660 -0.001 0.000 0.328 343 W C 0.221 176.746 176.519 0.010 0.000 1.239 343 W CA -0.357 57.047 57.345 0.099 0.000 1.176 343 W CB 0.889 30.510 29.460 0.268 0.000 1.433 343 W HN 0.767 nan 8.180 nan 0.000 0.562 344 S N -0.722 115.031 115.700 0.089 0.000 2.524 344 S HA 0.259 4.729 4.470 -0.001 0.000 0.222 344 S C 0.357 174.922 174.600 -0.059 0.000 1.040 344 S CA -0.339 57.837 58.200 -0.040 0.000 0.915 344 S CB -0.061 63.113 63.200 -0.043 0.000 0.831 344 S HN 0.432 nan 8.310 nan 0.000 0.492 345 K N 2.014 122.341 120.400 -0.122 0.000 2.219 345 K HA 0.300 4.620 4.320 -0.001 0.000 0.258 345 K C -0.631 175.738 176.600 -0.384 0.000 1.008 345 K CA 0.129 56.212 56.287 -0.341 0.000 0.928 345 K CB 0.281 32.422 32.500 -0.599 0.000 0.983 345 K HN 0.021 nan 8.250 nan 0.000 0.484 346 T N 2.951 117.347 114.554 -0.264 0.000 2.794 346 T HA 0.180 4.530 4.350 -0.001 0.000 0.304 346 T C -0.817 173.828 174.700 -0.091 0.000 0.973 346 T CA -0.245 61.797 62.100 -0.097 0.000 0.972 346 T CB -0.312 68.544 68.868 -0.020 0.000 0.952 346 T HN 0.198 nan 8.240 nan 0.000 0.509 347 Y N 1.892 122.278 120.300 0.144 0.000 2.310 347 Y HA 0.383 4.933 4.550 -0.001 0.000 0.326 347 Y C 1.004 176.930 175.900 0.042 0.000 1.151 347 Y CA -1.439 56.688 58.100 0.045 0.000 1.195 347 Y CB 0.910 39.334 38.460 -0.059 0.000 1.210 347 Y HN 0.510 nan 8.280 nan 0.000 0.483 348 E N 3.073 123.392 120.200 0.198 0.000 2.186 348 E HA 0.230 4.580 4.350 -0.001 0.000 0.255 348 E C -0.924 175.707 176.600 0.053 0.000 0.881 348 E CA -0.638 55.825 56.400 0.105 0.000 0.752 348 E CB 0.676 30.423 29.700 0.079 0.000 1.176 348 E HN 0.596 nan 8.360 nan 0.000 0.421 349 N N 0.948 119.665 118.700 0.029 0.000 2.746 349 N HA -0.139 4.600 4.740 -0.001 0.000 0.250 349 N C -1.112 174.357 175.510 -0.069 0.000 1.055 349 N CA 0.500 53.538 53.050 -0.020 0.000 0.699 349 N CB -1.104 37.373 38.487 -0.017 0.000 0.919 349 N HN 0.171 nan 8.380 nan 0.000 0.548 350 V N 0.402 120.256 119.914 -0.099 0.000 2.370 350 V HA 0.198 4.318 4.120 -0.001 0.000 0.283 350 V C 0.789 176.736 176.094 -0.244 0.000 1.023 350 V CA -0.790 61.386 62.300 -0.208 0.000 0.857 350 V CB 2.001 33.614 31.823 -0.350 0.000 0.985 350 V HN 0.248 nan 8.190 nan 0.000 0.443 351 E N 3.690 123.733 120.200 -0.262 0.000 2.344 351 E HA 0.096 4.446 4.350 -0.001 0.000 0.270 351 E C -0.816 175.631 176.600 -0.255 0.000 1.021 351 E CA -0.415 55.807 56.400 -0.296 0.000 0.887 351 E CB 0.554 30.092 29.700 -0.270 0.000 0.997 351 E HN 0.563 nan 8.360 nan 0.000 0.429 352 F N 5.102 124.884 119.950 -0.281 0.000 2.619 352 F HA 0.114 4.641 4.527 -0.001 0.000 0.350 352 F C -0.514 175.196 175.800 -0.150 0.000 1.259 352 F CA -0.222 57.643 58.000 -0.226 0.000 1.204 352 F CB 0.053 38.944 39.000 -0.182 0.000 1.556 352 F HN 0.391 nan 8.300 nan 0.000 0.650 353 E N 1.648 121.715 120.200 -0.221 0.000 2.278 353 E HA 0.450 4.799 4.350 -0.001 0.000 0.272 353 E C -0.715 175.768 176.600 -0.195 0.000 0.890 353 E CA -0.972 55.368 56.400 -0.100 0.000 0.770 353 E CB 1.320 30.993 29.700 -0.045 0.000 1.212 353 E HN 0.223 nan 8.360 nan 0.000 0.415 354 T N -0.054 114.431 114.554 -0.116 0.000 2.950 354 T HA 0.673 5.023 4.350 -0.001 0.000 0.288 354 T C 0.575 175.283 174.700 0.014 0.000 1.035 354 T CA -0.256 61.789 62.100 -0.093 0.000 1.028 354 T CB 1.226 70.081 68.868 -0.023 0.000 1.109 354 T HN 0.663 nan 8.240 nan 0.000 0.514 355 T N 0.198 114.789 114.554 0.062 0.000 2.689 355 T HA 0.471 4.821 4.350 -0.001 0.000 0.308 355 T C 0.329 175.125 174.700 0.159 0.000 1.021 355 T CA -0.765 61.407 62.100 0.119 0.000 0.973 355 T CB 0.129 69.108 68.868 0.185 0.000 1.113 355 T HN 0.650 nan 8.240 nan 0.000 0.522 356 S N 0.168 115.976 115.700 0.180 0.000 2.608 356 S HA 0.681 5.151 4.470 -0.001 0.000 0.291 356 S C -1.187 173.608 174.600 0.324 0.000 1.146 356 S CA -0.654 57.676 58.200 0.217 0.000 1.043 356 S CB 0.699 63.993 63.200 0.157 0.000 1.037 356 S HN 0.626 nan 8.310 nan 0.000 0.520 357 F N 1.367 121.421 119.950 0.173 0.000 2.556 357 F HA 0.582 5.109 4.527 -0.000 0.000 0.314 357 F C -0.453 175.504 175.800 0.262 0.000 1.106 357 F CA -0.388 57.739 58.000 0.211 0.000 0.911 357 F CB 1.589 40.719 39.000 0.218 0.000 1.190 357 F HN 0.443 nan 8.300 nan 0.000 0.448 358 T N 6.809 121.041 114.554 -0.537 0.000 2.855 358 T HA 0.733 5.082 4.350 -0.001 0.000 0.281 358 T C -1.136 173.148 174.700 -0.693 0.000 1.007 358 T CA -0.178 61.644 62.100 -0.464 0.000 1.009 358 T CB 1.137 69.883 68.868 -0.204 0.000 0.983 358 T HN 0.495 nan 8.240 nan 0.000 0.455 359 F N -0.639 119.055 119.950 -0.427 0.000 2.789 359 F HA 0.868 5.394 4.527 -0.001 0.000 0.319 359 F C -0.491 175.315 175.800 0.010 0.000 1.168 359 F CA -1.299 56.584 58.000 -0.195 0.000 0.934 359 F CB 0.978 39.967 39.000 -0.018 0.000 1.375 359 F HN 0.575 nan 8.300 nan 0.000 0.480 360 S N -0.249 115.606 115.700 0.260 0.000 2.651 360 S HA 0.897 5.367 4.470 -0.001 0.000 0.279 360 S C -1.687 173.110 174.600 0.328 0.000 1.148 360 S CA -0.583 57.656 58.200 0.065 0.000 0.837 360 S CB 2.260 65.442 63.200 -0.031 0.000 1.138 360 S HN 1.522 nan 8.310 nan 0.000 0.478 361 Y N -1.482 118.850 120.300 0.054 0.000 2.638 361 Y HA 0.736 5.286 4.550 -0.001 0.000 0.335 361 Y C -1.174 174.720 175.900 -0.009 0.000 1.155 361 Y CA -1.648 56.438 58.100 -0.024 0.000 1.046 361 Y CB 0.529 38.628 38.460 -0.601 0.000 1.303 361 Y HN 0.689 nan 8.280 nan 0.000 0.460 362 I N 2.853 123.605 120.570 0.304 0.000 2.496 362 I HA 0.495 4.664 4.170 -0.001 0.000 0.285 362 I C 0.424 176.617 176.117 0.127 0.000 1.080 362 I CA -0.480 60.875 61.300 0.092 0.000 1.404 362 I CB 1.039 39.023 38.000 -0.027 0.000 1.403 362 I HN 0.836 nan 8.210 nan 0.000 0.539 363 A N 4.819 127.617 122.820 -0.035 0.000 2.316 363 A HA 0.209 4.529 4.320 -0.001 0.000 0.284 363 A C 0.862 178.430 177.584 -0.027 0.000 1.115 363 A CA -0.441 51.570 52.037 -0.043 0.000 0.812 363 A CB 1.060 19.948 19.000 -0.186 0.000 1.064 363 A HN 0.769 nan 8.150 nan 0.000 0.489 364 Q N 0.836 120.628 119.800 -0.013 0.000 2.084 364 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 364 Q C 0.319 176.309 176.000 -0.016 0.000 0.978 364 Q CA 2.349 58.155 55.803 0.005 0.000 0.844 364 Q CB 0.026 28.753 28.738 -0.018 0.000 0.898 364 Q HN 0.841 nan 8.270 nan 0.000 0.426 365 E N 0.000 120.167 120.200 -0.054 0.000 2.725 365 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 365 E CA 0.000 56.368 56.400 -0.054 0.000 0.976 365 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 365 E HN 0.000 nan 8.360 nan 0.000 0.440