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 2j12_1_A DATA FIRST_RESID 184 DATA SEQUENCE RTLWTTPDTS PNCTIAQDKD SKLTLVLTKC GSQILANVSL IVVAGKYHII DATA SEQUENCE NNKTNPKIKS FTIKLLFNKN GVLLDNSNLG KAYWNFRSGN SNVSTAYEKA DATA SEQUENCE IGFMPNLVAY PKPSNSKKYA RDIVYGTIYL GGKPDQPAVI KTTFNQETGC DATA SEQUENCE EYSITFNFSW SKTYENVEFE TTSFTFSYIA QE 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 184 R HA 0.000 nan 4.340 nan 0.000 0.208 184 R C 0.000 176.419 176.300 0.199 0.000 0.893 184 R CA 0.000 56.150 56.100 0.083 0.000 0.921 184 R CB 0.000 30.372 30.300 0.121 0.000 0.687 185 T N 3.417 117.983 114.554 0.020 0.000 2.812 185 T HA 0.479 4.826 4.350 -0.005 0.000 0.282 185 T C -1.455 172.993 174.700 -0.421 0.000 0.990 185 T CA -0.506 61.494 62.100 -0.166 0.000 0.960 185 T CB 1.136 69.765 68.868 -0.398 0.000 0.948 185 T HN 0.336 nan 8.240 nan 0.000 0.438 186 L N 6.294 127.135 121.223 -0.635 0.000 2.305 186 L HA 0.891 5.228 4.340 -0.005 0.000 0.284 186 L C -1.457 175.015 176.870 -0.664 0.000 1.013 186 L CA -0.256 53.907 54.840 -1.129 0.000 0.819 186 L CB 0.532 41.500 42.059 -1.819 0.000 1.227 186 L HN 0.780 nan 8.230 nan 0.000 0.417 187 W N 2.591 123.420 121.300 -0.785 0.000 2.961 187 W HA 0.521 5.179 4.660 -0.004 0.000 0.368 187 W C -0.036 176.450 176.519 -0.054 0.000 1.213 187 W CA -0.541 56.624 57.345 -0.300 0.000 1.173 187 W CB 0.150 29.563 29.460 -0.078 0.000 1.487 187 W HN 0.503 nan 8.180 nan 0.000 0.585 188 T N -1.344 113.434 114.554 0.374 0.000 3.129 188 T HA 0.323 4.670 4.350 -0.005 0.000 0.251 188 T C 0.772 175.370 174.700 -0.170 0.000 1.117 188 T CA 0.944 63.199 62.100 0.258 0.000 1.034 188 T CB -1.167 67.855 68.868 0.257 0.000 0.968 188 T HN 1.666 nan 8.240 nan 0.000 0.526 189 T N -0.621 113.367 114.554 -0.943 0.000 0.541 189 T HA -0.088 4.259 4.350 -0.005 0.000 0.774 189 T C -2.546 171.603 174.700 -0.919 0.000 0.992 189 T CA -0.026 61.222 62.100 -1.421 0.000 4.077 189 T CB -1.582 66.957 68.868 -0.548 0.000 2.303 189 T HN 0.206 nan 8.240 nan 0.000 0.398 190 P HA 0.230 nan 4.420 nan 0.000 0.255 190 P C 0.288 177.459 177.300 -0.216 0.000 1.248 190 P CA 1.264 64.124 63.100 -0.400 0.000 0.807 190 P CB -0.068 31.458 31.700 -0.291 0.000 1.150 191 D N -2.118 118.150 120.400 -0.221 0.000 2.992 191 D HA 0.028 4.665 4.640 -0.005 0.000 0.372 191 D C -0.333 175.880 176.300 -0.145 0.000 1.374 191 D CA -0.364 53.551 54.000 -0.141 0.000 0.769 191 D CB -0.789 39.945 40.800 -0.111 0.000 1.215 191 D HN -0.256 nan 8.370 nan 0.000 0.473 192 T N 0.751 115.219 114.554 -0.143 0.000 2.937 192 T HA 0.193 4.540 4.350 -0.005 0.000 0.316 192 T C 0.778 175.400 174.700 -0.130 0.000 1.079 192 T CA 0.386 62.403 62.100 -0.137 0.000 1.131 192 T CB 0.481 69.308 68.868 -0.068 0.000 1.000 192 T HN 0.415 nan 8.240 nan 0.000 0.549 193 S N 4.916 120.513 115.700 -0.172 0.000 2.596 193 S HA 0.332 4.799 4.470 -0.005 0.000 0.260 193 S C -2.624 171.923 174.600 -0.087 0.000 1.336 193 S CA -1.264 56.855 58.200 -0.134 0.000 0.993 193 S CB -0.044 63.056 63.200 -0.167 0.000 0.923 193 S HN 0.554 nan 8.310 nan 0.000 0.567 194 P HA 0.094 nan 4.420 nan 0.000 0.260 194 P C -0.157 177.127 177.300 -0.027 0.000 1.172 194 P CA 0.350 63.419 63.100 -0.052 0.000 0.760 194 P CB 0.019 31.684 31.700 -0.059 0.000 0.773 195 N N 1.463 120.158 118.700 -0.007 0.000 2.184 195 N HA 0.099 4.836 4.740 -0.005 0.000 0.234 195 N C -1.044 174.477 175.510 0.019 0.000 1.282 195 N CA -0.154 52.912 53.050 0.026 0.000 0.877 195 N CB -0.266 38.258 38.487 0.063 0.000 1.184 195 N HN 0.258 nan 8.380 nan 0.000 0.510 196 C N 0.250 119.550 119.300 -0.000 0.000 2.783 196 C HA 0.765 5.222 4.460 -0.005 0.000 0.312 196 C C -1.151 173.832 174.990 -0.012 0.000 1.182 196 C CA -0.008 59.009 59.018 -0.001 0.000 1.432 196 C CB 1.113 28.857 27.740 0.007 0.000 1.933 196 C HN 0.374 nan 8.230 nan 0.000 0.473 197 T N 6.585 121.136 114.554 -0.006 0.000 2.892 197 T HA 0.422 4.769 4.350 -0.005 0.000 0.311 197 T C 0.612 175.316 174.700 0.006 0.000 1.033 197 T CA -0.330 61.765 62.100 -0.009 0.000 0.991 197 T CB 0.765 69.627 68.868 -0.009 0.000 0.981 197 T HN 0.531 nan 8.240 nan 0.000 0.457 198 I N 1.722 122.298 120.570 0.010 0.000 3.341 198 I HA 0.313 4.480 4.170 -0.005 0.000 0.243 198 I C 2.294 178.461 176.117 0.083 0.000 1.094 198 I CA 0.410 61.738 61.300 0.048 0.000 1.507 198 I CB -1.408 36.598 38.000 0.010 0.000 1.441 198 I HN 0.612 nan 8.210 nan 0.000 0.465 199 A N 0.349 123.212 122.820 0.073 0.000 2.063 199 A HA 0.128 4.446 4.320 -0.005 0.000 0.211 199 A C 0.811 178.373 177.584 -0.036 0.000 1.177 199 A CA 0.377 52.419 52.037 0.007 0.000 0.759 199 A CB 0.029 18.942 19.000 -0.144 0.000 0.857 199 A HN 0.641 nan 8.150 nan 0.000 0.468 200 Q N -1.203 118.572 119.800 -0.042 0.000 2.534 200 Q HA 0.372 4.709 4.340 -0.005 0.000 0.290 200 Q C -1.866 174.111 176.000 -0.038 0.000 0.991 200 Q CA -1.026 54.751 55.803 -0.044 0.000 0.783 200 Q CB 0.607 29.308 28.738 -0.061 0.000 1.470 200 Q HN -0.013 nan 8.270 nan 0.000 0.406 201 D N 1.377 121.757 120.400 -0.033 0.000 2.531 201 D HA -0.013 4.624 4.640 -0.005 0.000 0.239 201 D C -0.372 175.906 176.300 -0.037 0.000 1.144 201 D CA 1.051 55.034 54.000 -0.028 0.000 0.869 201 D CB 0.407 41.193 40.800 -0.024 0.000 1.160 201 D HN 0.600 nan 8.370 nan 0.000 0.484 202 K N 2.054 122.435 120.400 -0.032 0.000 3.148 202 K HA -0.207 4.110 4.320 -0.005 0.000 0.267 202 K C 0.020 176.583 176.600 -0.061 0.000 0.996 202 K CA 0.846 57.109 56.287 -0.039 0.000 0.737 202 K CB -0.775 31.704 32.500 -0.034 0.000 1.308 202 K HN 0.514 nan 8.250 nan 0.000 0.470 203 D N -0.714 119.647 120.400 -0.066 0.000 2.339 203 D HA -0.007 4.630 4.640 -0.005 0.000 0.217 203 D C 0.186 176.423 176.300 -0.105 0.000 1.050 203 D CA 0.396 54.339 54.000 -0.096 0.000 0.856 203 D CB 0.303 41.047 40.800 -0.094 0.000 0.922 203 D HN 0.252 nan 8.370 nan 0.000 0.518 204 S N -1.425 114.228 115.700 -0.078 0.000 2.588 204 S HA 0.574 5.041 4.470 -0.005 0.000 0.269 204 S C -1.057 173.516 174.600 -0.045 0.000 1.157 204 S CA -1.211 56.948 58.200 -0.069 0.000 0.824 204 S CB 1.911 65.069 63.200 -0.071 0.000 1.126 204 S HN -0.011 nan 8.310 nan 0.000 0.464 205 K N 1.052 121.431 120.400 -0.036 0.000 2.521 205 K HA 0.470 4.787 4.320 -0.005 0.000 0.248 205 K C -1.546 175.051 176.600 -0.005 0.000 0.978 205 K CA -0.554 55.720 56.287 -0.022 0.000 0.947 205 K CB 1.517 33.998 32.500 -0.032 0.000 1.165 205 K HN 0.509 nan 8.250 nan 0.000 0.445 206 L N 2.637 123.868 121.223 0.012 0.000 2.281 206 L HA 0.263 4.600 4.340 -0.005 0.000 0.285 206 L C -0.630 176.269 176.870 0.049 0.000 1.074 206 L CA 0.490 55.346 54.840 0.026 0.000 0.817 206 L CB 1.206 43.287 42.059 0.037 0.000 1.168 206 L HN 0.463 nan 8.230 nan 0.000 0.434 207 T N 6.745 121.329 114.554 0.049 0.000 2.743 207 T HA 0.566 4.913 4.350 -0.005 0.000 0.292 207 T C -0.871 173.905 174.700 0.128 0.000 0.972 207 T CA -0.160 61.983 62.100 0.071 0.000 0.967 207 T CB 0.705 69.597 68.868 0.039 0.000 0.926 207 T HN 0.447 nan 8.240 nan 0.000 0.459 208 L N 5.228 126.588 121.223 0.228 0.000 2.439 208 L HA 0.696 5.033 4.340 -0.005 0.000 0.270 208 L C -1.376 175.760 176.870 0.443 0.000 0.972 208 L CA -0.600 54.444 54.840 0.341 0.000 0.836 208 L CB 1.822 44.130 42.059 0.415 0.000 1.255 208 L HN 0.422 nan 8.230 nan 0.000 0.404 209 V N 6.282 126.411 119.914 0.358 0.000 2.444 209 V HA 0.518 4.635 4.120 -0.005 0.000 0.294 209 V C -0.384 175.859 176.094 0.247 0.000 1.022 209 V CA -0.508 62.004 62.300 0.354 0.000 0.850 209 V CB 1.690 33.714 31.823 0.335 0.000 0.992 209 V HN 0.586 nan 8.190 nan 0.000 0.426 210 L N 4.351 125.708 121.223 0.222 0.000 2.319 210 L HA 0.629 4.966 4.340 -0.005 0.000 0.281 210 L C -0.126 176.854 176.870 0.184 0.000 1.005 210 L CA -0.182 54.783 54.840 0.208 0.000 0.828 210 L CB 1.946 44.220 42.059 0.358 0.000 1.227 210 L HN 0.561 nan 8.230 nan 0.000 0.415 211 T N 2.348 116.952 114.554 0.083 0.000 2.786 211 T HA 0.230 4.577 4.350 -0.005 0.000 0.283 211 T C -0.243 174.414 174.700 -0.071 0.000 0.992 211 T CA -0.620 61.510 62.100 0.051 0.000 0.954 211 T CB 1.756 70.611 68.868 -0.022 0.000 0.934 211 T HN 0.381 nan 8.240 nan 0.000 0.440 212 K N 2.167 122.491 120.400 -0.126 0.000 2.312 212 K HA 0.313 4.630 4.320 -0.005 0.000 0.287 212 K C -0.753 175.697 176.600 -0.250 0.000 1.062 212 K CA -0.458 55.593 56.287 -0.392 0.000 0.934 212 K CB 0.118 32.180 32.500 -0.730 0.000 1.027 212 K HN 0.632 nan 8.250 nan 0.000 0.478 213 C N 5.292 124.444 119.300 -0.247 0.000 2.842 213 C HA 0.407 4.864 4.460 -0.005 0.000 0.311 213 C C 1.024 175.905 174.990 -0.182 0.000 1.312 213 C CA -0.235 58.676 59.018 -0.179 0.000 1.651 213 C CB -1.030 26.619 27.740 -0.150 0.000 1.826 213 C HN 1.214 nan 8.230 nan 0.000 0.491 214 G N 3.026 111.712 108.800 -0.190 0.000 2.629 214 G HA2 -0.382 3.575 3.960 -0.005 0.000 0.313 214 G HA3 -0.382 3.575 3.960 -0.005 0.000 0.313 214 G C 1.465 176.247 174.900 -0.196 0.000 1.217 214 G CA 0.995 45.993 45.100 -0.171 0.000 0.994 214 G HN 1.078 nan 8.290 nan 0.000 0.549 215 S N 0.074 115.682 115.700 -0.153 0.000 2.507 215 S HA 0.174 4.642 4.470 -0.005 0.000 0.235 215 S C 0.985 175.483 174.600 -0.169 0.000 0.988 215 S CA 1.964 60.078 58.200 -0.143 0.000 0.944 215 S CB 0.086 63.225 63.200 -0.101 0.000 0.762 215 S HN 0.760 nan 8.310 nan 0.000 0.526 216 Q N 0.363 120.043 119.800 -0.201 0.000 2.337 216 Q HA 0.523 4.860 4.340 -0.005 0.000 0.266 216 Q C -1.246 174.536 176.000 -0.362 0.000 1.023 216 Q CA -0.857 54.797 55.803 -0.248 0.000 0.829 216 Q CB 1.618 30.254 28.738 -0.170 0.000 1.306 216 Q HN 0.257 nan 8.270 nan 0.000 0.449 217 I N 3.085 123.311 120.570 -0.573 0.000 2.331 217 I HA 0.190 4.357 4.170 -0.005 0.000 0.292 217 I C -0.281 175.533 176.117 -0.505 0.000 0.998 217 I CA -0.657 60.257 61.300 -0.643 0.000 1.267 217 I CB 0.776 38.138 38.000 -1.064 0.000 1.386 217 I HN 0.481 nan 8.210 nan 0.000 0.476 218 L N 7.107 128.140 121.223 -0.316 0.000 2.260 218 L HA 0.668 5.005 4.340 -0.005 0.000 0.289 218 L C 0.010 176.727 176.870 -0.255 0.000 1.057 218 L CA 0.076 54.764 54.840 -0.252 0.000 0.811 218 L CB 0.750 42.712 42.059 -0.162 0.000 1.184 218 L HN 0.717 nan 8.230 nan 0.000 0.429 219 A N 5.193 127.759 122.820 -0.423 0.000 2.365 219 A HA 0.659 4.976 4.320 -0.005 0.000 0.318 219 A C -0.925 176.407 177.584 -0.420 0.000 1.091 219 A CA -0.729 51.024 52.037 -0.473 0.000 0.763 219 A CB 0.978 19.425 19.000 -0.922 0.000 1.248 219 A HN 0.751 nan 8.150 nan 0.000 0.442 220 N N 1.226 119.864 118.700 -0.103 0.000 2.371 220 N HA 0.533 5.270 4.740 -0.005 0.000 0.291 220 N C -2.239 173.370 175.510 0.166 0.000 1.053 220 N CA -0.138 52.928 53.050 0.027 0.000 0.870 220 N CB 2.126 40.644 38.487 0.052 0.000 1.503 220 N HN 0.538 nan 8.380 nan 0.000 0.485 221 V N 2.191 122.250 119.914 0.242 0.000 2.925 221 V HA 0.785 4.903 4.120 -0.005 0.000 0.311 221 V C -0.951 175.263 176.094 0.201 0.000 1.104 221 V CA -0.197 62.232 62.300 0.215 0.000 0.954 221 V CB 2.107 34.053 31.823 0.204 0.000 1.022 221 V HN 0.909 nan 8.190 nan 0.000 0.427 222 S N 5.463 121.245 115.700 0.137 0.000 2.625 222 S HA 0.852 5.319 4.470 -0.005 0.000 0.271 222 S C -1.728 172.938 174.600 0.111 0.000 1.161 222 S CA -0.764 57.526 58.200 0.151 0.000 0.820 222 S CB 1.808 65.078 63.200 0.116 0.000 1.137 222 S HN 1.298 nan 8.310 nan 0.000 0.470 223 L N 0.743 122.028 121.223 0.104 0.000 2.431 223 L HA 0.749 5.086 4.340 -0.005 0.000 0.266 223 L C -1.839 175.059 176.870 0.046 0.000 0.978 223 L CA -0.676 54.180 54.840 0.027 0.000 0.822 223 L CB 1.628 43.591 42.059 -0.160 0.000 1.310 223 L HN 0.875 nan 8.230 nan 0.000 0.409 224 I N 5.396 125.983 120.570 0.029 0.000 2.410 224 I HA 0.400 4.567 4.170 -0.005 0.000 0.286 224 I C -0.685 175.449 176.117 0.029 0.000 1.009 224 I CA -0.880 60.444 61.300 0.040 0.000 1.111 224 I CB 1.880 39.885 38.000 0.009 0.000 1.262 224 I HN 0.226 nan 8.210 nan 0.000 0.443 225 V N 6.904 126.871 119.914 0.088 0.000 2.461 225 V HA 0.081 4.199 4.120 -0.005 0.000 0.275 225 V C 0.960 177.028 176.094 -0.044 0.000 1.047 225 V CA -0.270 62.040 62.300 0.018 0.000 0.955 225 V CB 1.463 33.305 31.823 0.033 0.000 0.988 225 V HN 0.700 nan 8.190 nan 0.000 0.471 226 V N 1.530 121.311 119.914 -0.220 0.000 3.661 226 V HA 0.792 4.909 4.120 -0.005 0.000 0.271 226 V C 0.541 176.163 176.094 -0.787 0.000 1.315 226 V CA 0.748 62.782 62.300 -0.442 0.000 1.072 226 V CB 0.072 31.756 31.823 -0.232 0.000 0.830 226 V HN 0.980 nan 8.190 nan 0.000 0.443 227 A N -1.277 121.232 122.820 -0.518 0.000 2.586 227 A HA 0.825 5.142 4.320 -0.005 0.000 0.290 227 A C 0.242 177.741 177.584 -0.142 0.000 1.086 227 A CA 0.117 51.955 52.037 -0.331 0.000 0.665 227 A CB 0.634 19.511 19.000 -0.205 0.000 1.279 227 A HN 2.001 nan 8.150 nan 0.000 0.423 228 G N 0.186 108.937 108.800 -0.080 0.000 2.681 228 G HA2 -0.014 3.943 3.960 -0.005 0.000 0.220 228 G HA3 -0.014 3.943 3.960 -0.005 0.000 0.220 228 G C 0.634 175.425 174.900 -0.182 0.000 1.353 228 G CA 0.923 45.947 45.100 -0.126 0.000 0.872 228 G HN 1.711 nan 8.290 nan 0.000 0.557 229 K N -0.997 119.176 120.400 -0.379 0.000 2.113 229 K HA -0.066 4.251 4.320 -0.005 0.000 0.208 229 K C 1.930 178.169 176.600 -0.600 0.000 1.047 229 K CA 2.819 58.759 56.287 -0.578 0.000 0.928 229 K CB -0.363 31.576 32.500 -0.935 0.000 0.716 229 K HN 0.553 nan 8.250 nan 0.000 0.446 230 Y N -1.208 118.974 120.300 -0.196 0.000 2.485 230 Y HA 0.155 4.702 4.550 -0.005 0.000 0.260 230 Y C 1.797 177.624 175.900 -0.122 0.000 1.173 230 Y CA 0.004 57.925 58.100 -0.298 0.000 1.252 230 Y CB -0.434 37.482 38.460 -0.907 0.000 1.123 230 Y HN 0.269 nan 8.280 nan 0.000 0.524 231 H N 0.108 119.134 119.070 -0.074 0.000 2.284 231 H HA 0.027 4.580 4.556 -0.005 0.000 0.304 231 H C -0.042 175.297 175.328 0.017 0.000 1.069 231 H CA 0.923 56.956 56.048 -0.026 0.000 1.327 231 H CB 0.369 30.099 29.762 -0.054 0.000 1.387 231 H HN -0.048 nan 8.280 nan 0.000 0.498 232 I N 2.953 123.452 120.570 -0.118 0.000 2.411 232 I HA 0.156 4.323 4.170 -0.005 0.000 0.284 232 I C -0.441 175.665 176.117 -0.018 0.000 1.012 232 I CA -0.692 60.512 61.300 -0.160 0.000 1.119 232 I CB 1.438 39.291 38.000 -0.245 0.000 1.261 232 I HN 0.174 nan 8.210 nan 0.000 0.448 233 I N 6.021 126.607 120.570 0.027 0.000 2.416 233 I HA 0.215 4.382 4.170 -0.005 0.000 0.288 233 I C 0.457 176.649 176.117 0.124 0.000 1.051 233 I CA 0.054 61.429 61.300 0.125 0.000 1.375 233 I CB 0.331 38.402 38.000 0.118 0.000 1.407 233 I HN 0.501 nan 8.210 nan 0.000 0.516 234 N N 5.807 124.597 118.700 0.150 0.000 2.609 234 N HA 0.226 4.963 4.740 -0.005 0.000 0.268 234 N C 0.057 175.662 175.510 0.157 0.000 1.106 234 N CA -0.250 52.877 53.050 0.130 0.000 0.823 234 N CB 0.548 39.077 38.487 0.070 0.000 1.263 234 N HN 0.453 nan 8.380 nan 0.000 0.533 235 N N 1.326 120.144 118.700 0.196 0.000 2.461 235 N HA 0.055 4.793 4.740 -0.005 0.000 0.188 235 N C 1.126 176.701 175.510 0.108 0.000 1.134 235 N CA 0.299 53.458 53.050 0.181 0.000 0.878 235 N CB 0.742 39.367 38.487 0.230 0.000 0.972 235 N HN 0.420 nan 8.380 nan 0.000 0.456 236 K N 0.034 120.487 120.400 0.088 0.000 2.044 236 K HA -0.053 4.265 4.320 -0.005 0.000 0.204 236 K C 2.201 178.831 176.600 0.050 0.000 1.049 236 K CA 1.592 57.914 56.287 0.058 0.000 0.945 236 K CB -0.105 32.424 32.500 0.049 0.000 0.724 236 K HN 0.302 nan 8.250 nan 0.000 0.440 237 T N -1.309 113.277 114.554 0.053 0.000 2.978 237 T HA -0.025 4.322 4.350 -0.005 0.000 0.262 237 T C 0.616 175.343 174.700 0.045 0.000 1.063 237 T CA 0.598 62.722 62.100 0.041 0.000 1.140 237 T CB -0.158 68.729 68.868 0.032 0.000 0.886 237 T HN 0.061 nan 8.240 nan 0.000 0.470 238 N N 2.327 121.068 118.700 0.068 0.000 2.844 238 N HA 0.320 5.057 4.740 -0.005 0.000 0.268 238 N C -2.404 173.163 175.510 0.095 0.000 1.574 238 N CA -1.568 51.526 53.050 0.074 0.000 0.838 238 N CB 1.955 40.492 38.487 0.083 0.000 1.177 238 N HN 0.212 nan 8.380 nan 0.000 0.495 239 P HA -0.144 nan 4.420 nan 0.000 0.225 239 P C 0.324 177.649 177.300 0.042 0.000 1.148 239 P CA 1.067 64.204 63.100 0.061 0.000 0.779 239 P CB 0.351 32.071 31.700 0.034 0.000 0.780 240 K N -0.546 119.878 120.400 0.039 0.000 2.374 240 K HA 0.222 4.539 4.320 -0.005 0.000 0.196 240 K C 0.662 177.274 176.600 0.021 0.000 1.023 240 K CA -0.142 56.152 56.287 0.011 0.000 1.103 240 K CB 0.143 32.648 32.500 0.008 0.000 0.848 240 K HN 0.202 nan 8.250 nan 0.000 0.528 241 I N 2.191 122.815 120.570 0.090 0.000 2.294 241 I HA 0.046 4.213 4.170 -0.005 0.000 0.295 241 I C 0.721 176.838 176.117 0.001 0.000 1.098 241 I CA 0.127 61.527 61.300 0.167 0.000 1.277 241 I CB 0.519 38.719 38.000 0.334 0.000 1.434 241 I HN -0.057 nan 8.210 nan 0.000 0.498 242 K N 2.750 122.928 120.400 -0.369 0.000 2.521 242 K HA 0.277 4.594 4.320 -0.005 0.000 0.213 242 K C -0.094 175.782 176.600 -1.206 0.000 1.223 242 K CA 0.123 55.772 56.287 -1.063 0.000 1.013 242 K CB 1.280 33.423 32.500 -0.596 0.000 1.017 242 K HN 0.467 nan 8.250 nan 0.000 0.591 243 S N 0.415 115.766 115.700 -0.581 0.000 2.548 243 S HA 0.640 5.107 4.470 -0.005 0.000 0.278 243 S C -1.856 172.680 174.600 -0.107 0.000 1.150 243 S CA -0.784 57.206 58.200 -0.351 0.000 0.907 243 S CB 0.609 63.648 63.200 -0.267 0.000 1.108 243 S HN 0.155 nan 8.310 nan 0.000 0.459 244 F N 0.182 120.019 119.950 -0.189 0.000 2.668 244 F HA 0.859 5.383 4.527 -0.005 0.000 0.309 244 F C -0.796 174.947 175.800 -0.095 0.000 1.117 244 F CA -0.710 57.122 58.000 -0.281 0.000 0.951 244 F CB 1.409 39.908 39.000 -0.836 0.000 1.323 244 F HN 0.363 nan 8.300 nan 0.000 0.451 245 T N 2.708 117.337 114.554 0.126 0.000 2.893 245 T HA 0.679 5.026 4.350 -0.005 0.000 0.293 245 T C -0.917 173.888 174.700 0.175 0.000 1.027 245 T CA -0.475 61.679 62.100 0.091 0.000 0.988 245 T CB 1.705 70.566 68.868 -0.011 0.000 1.043 245 T HN 0.610 nan 8.240 nan 0.000 0.461 246 I N 2.836 123.537 120.570 0.218 0.000 2.406 246 I HA 0.440 4.607 4.170 -0.005 0.000 0.290 246 I C -0.234 175.957 176.117 0.123 0.000 0.999 246 I CA -0.820 60.609 61.300 0.215 0.000 1.124 246 I CB 1.729 39.944 38.000 0.360 0.000 1.289 246 I HN 0.312 nan 8.210 nan 0.000 0.441 247 K N 6.446 126.865 120.400 0.032 0.000 2.292 247 K HA 0.645 4.962 4.320 -0.005 0.000 0.257 247 K C -1.480 175.054 176.600 -0.110 0.000 0.940 247 K CA -0.817 55.434 56.287 -0.060 0.000 0.811 247 K CB 2.290 34.745 32.500 -0.076 0.000 1.120 247 K HN 0.256 nan 8.250 nan 0.000 0.428 248 L N 4.158 125.273 121.223 -0.180 0.000 2.298 248 L HA 0.446 4.783 4.340 -0.005 0.000 0.284 248 L C -0.885 175.678 176.870 -0.512 0.000 1.013 248 L CA -0.223 54.384 54.840 -0.389 0.000 0.824 248 L CB 0.969 42.831 42.059 -0.328 0.000 1.221 248 L HN 0.421 nan 8.230 nan 0.000 0.418 249 L N 3.896 124.760 121.223 -0.600 0.000 2.322 249 L HA 0.628 4.966 4.340 -0.005 0.000 0.281 249 L C -0.953 175.614 176.870 -0.505 0.000 1.014 249 L CA -0.397 54.218 54.840 -0.375 0.000 0.815 249 L CB 1.338 43.291 42.059 -0.177 0.000 1.247 249 L HN 0.311 nan 8.230 nan 0.000 0.421 250 F N 0.981 121.019 119.950 0.146 0.000 2.563 250 F HA 0.418 4.942 4.527 -0.004 0.000 0.316 250 F C 0.406 176.347 175.800 0.234 0.000 1.076 250 F CA -0.990 57.142 58.000 0.220 0.000 0.921 250 F CB 1.521 40.710 39.000 0.316 0.000 1.209 250 F HN 0.533 nan 8.300 nan 0.000 0.462 251 N N 1.341 120.281 118.700 0.400 0.000 2.374 251 N HA 0.135 4.873 4.740 -0.005 0.000 0.284 251 N C 0.653 176.382 175.510 0.365 0.000 1.280 251 N CA -0.543 52.677 53.050 0.284 0.000 0.963 251 N CB 0.244 38.844 38.487 0.188 0.000 1.141 251 N HN 0.703 nan 8.380 nan 0.000 0.565 252 K N -1.505 119.046 120.400 0.251 0.000 2.360 252 K HA -0.013 4.304 4.320 -0.005 0.000 0.201 252 K C 0.188 176.986 176.600 0.329 0.000 1.046 252 K CA 1.077 57.532 56.287 0.279 0.000 0.945 252 K CB -0.267 32.327 32.500 0.155 0.000 0.750 252 K HN 0.325 nan 8.250 nan 0.000 0.464 253 N N 0.577 119.447 118.700 0.283 0.000 2.336 253 N HA 0.046 4.783 4.740 -0.005 0.000 0.189 253 N C 0.611 176.305 175.510 0.306 0.000 1.113 253 N CA 0.890 54.095 53.050 0.258 0.000 0.858 253 N CB 1.018 39.633 38.487 0.212 0.000 0.970 253 N HN 0.553 nan 8.380 nan 0.000 0.471 254 G N 0.168 109.178 108.800 0.350 0.000 2.148 254 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.254 254 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.254 254 G C -0.005 175.250 174.900 0.591 0.000 0.981 254 G CA 0.191 45.477 45.100 0.310 0.000 0.670 254 G HN 0.187 nan 8.290 nan 0.000 0.528 255 V N 1.099 121.328 119.914 0.526 0.000 2.546 255 V HA 0.530 4.647 4.120 -0.005 0.000 0.284 255 V C 0.948 177.315 176.094 0.455 0.000 1.050 255 V CA -0.646 61.891 62.300 0.395 0.000 0.981 255 V CB 1.604 33.501 31.823 0.123 0.000 0.990 255 V HN 0.436 nan 8.190 nan 0.000 0.474 256 L N 6.238 127.699 121.223 0.396 0.000 2.410 256 L HA 0.293 4.630 4.340 -0.005 0.000 0.273 256 L C -0.120 176.741 176.870 -0.015 0.000 1.144 256 L CA 0.667 55.554 54.840 0.079 0.000 0.863 256 L CB 0.205 42.268 42.059 0.006 0.000 1.140 256 L HN 0.475 nan 8.230 nan 0.000 0.463 257 L N 4.678 125.844 121.223 -0.095 0.000 2.395 257 L HA 0.180 4.517 4.340 -0.005 0.000 0.269 257 L C 1.066 177.895 176.870 -0.069 0.000 1.133 257 L CA -0.582 54.226 54.840 -0.053 0.000 0.812 257 L CB 0.542 42.573 42.059 -0.048 0.000 1.125 257 L HN 0.627 nan 8.230 nan 0.000 0.452 258 D N 0.861 121.240 120.400 -0.036 0.000 2.190 258 D HA -0.173 4.464 4.640 -0.005 0.000 0.200 258 D C 1.506 177.783 176.300 -0.039 0.000 0.992 258 D CA 1.330 55.312 54.000 -0.030 0.000 0.854 258 D CB -0.108 40.683 40.800 -0.014 0.000 0.936 258 D HN 0.597 nan 8.370 nan 0.000 0.462 259 N N 0.115 118.788 118.700 -0.045 0.000 2.398 259 N HA -0.052 4.685 4.740 -0.005 0.000 0.188 259 N C -0.015 175.458 175.510 -0.062 0.000 1.122 259 N CA 0.008 53.032 53.050 -0.043 0.000 0.866 259 N CB -0.040 38.427 38.487 -0.033 0.000 0.970 259 N HN -0.182 nan 8.380 nan 0.000 0.462 260 S N 1.222 116.865 115.700 -0.096 0.000 2.573 260 S HA 0.058 4.525 4.470 -0.005 0.000 0.277 260 S C 0.981 175.533 174.600 -0.081 0.000 1.346 260 S CA -0.404 57.719 58.200 -0.127 0.000 1.034 260 S CB 0.560 63.627 63.200 -0.222 0.000 0.879 260 S HN 0.378 nan 8.310 nan 0.000 0.528 261 N N 0.177 118.841 118.700 -0.061 0.000 2.244 261 N HA -0.027 4.710 4.740 -0.005 0.000 0.183 261 N C 0.253 175.746 175.510 -0.028 0.000 1.016 261 N CA 0.339 53.376 53.050 -0.022 0.000 0.866 261 N CB -0.169 38.329 38.487 0.018 0.000 0.980 261 N HN 0.428 nan 8.380 nan 0.000 0.430 262 L N 1.132 122.318 121.223 -0.062 0.000 2.367 262 L HA 0.358 4.695 4.340 -0.005 0.000 0.275 262 L C 0.639 177.468 176.870 -0.068 0.000 1.129 262 L CA -0.274 54.522 54.840 -0.072 0.000 0.839 262 L CB 0.301 42.263 42.059 -0.162 0.000 1.133 262 L HN 0.028 nan 8.230 nan 0.000 0.453 263 G N 3.617 112.413 108.800 -0.005 0.000 2.507 263 G HA2 0.234 4.191 3.960 -0.005 0.000 0.271 263 G HA3 0.234 4.191 3.960 -0.005 0.000 0.271 263 G C 0.311 175.260 174.900 0.082 0.000 1.189 263 G CA -0.475 44.644 45.100 0.030 0.000 0.859 263 G HN 0.837 nan 8.290 nan 0.000 0.542 264 K N 0.951 121.405 120.400 0.090 0.000 2.305 264 K HA 0.096 4.413 4.320 -0.005 0.000 0.199 264 K C 2.683 179.388 176.600 0.174 0.000 1.047 264 K CA 0.775 57.149 56.287 0.145 0.000 0.976 264 K CB 0.178 32.722 32.500 0.074 0.000 0.765 264 K HN 0.452 nan 8.250 nan 0.000 0.474 265 A N 0.546 123.458 122.820 0.153 0.000 1.908 265 A HA -0.164 4.153 4.320 -0.005 0.000 0.218 265 A C 0.986 178.577 177.584 0.011 0.000 1.181 265 A CA 1.381 53.487 52.037 0.116 0.000 0.627 265 A CB -0.360 18.767 19.000 0.212 0.000 0.818 265 A HN 0.327 nan 8.150 nan 0.000 0.445 266 Y N -2.318 118.071 120.300 0.149 0.000 2.734 266 Y HA 0.221 4.769 4.550 -0.005 0.000 0.278 266 Y C -0.152 175.904 175.900 0.259 0.000 1.108 266 Y CA -0.803 57.388 58.100 0.152 0.000 1.211 266 Y CB 0.383 38.891 38.460 0.081 0.000 1.182 266 Y HN 0.531 nan 8.280 nan 0.000 0.547 267 W N 2.635 124.019 121.300 0.140 0.000 2.296 267 W HA 0.484 5.142 4.660 -0.004 0.000 0.316 267 W C -1.357 175.279 176.519 0.195 0.000 1.022 267 W CA -0.276 57.176 57.345 0.179 0.000 1.324 267 W CB 0.959 30.532 29.460 0.188 0.000 1.227 267 W HN 0.117 nan 8.180 nan 0.000 0.409 268 N N 3.480 121.998 118.700 -0.304 0.000 3.227 268 N HA 0.298 5.035 4.740 -0.005 0.000 0.241 268 N C -1.473 173.745 175.510 -0.487 0.000 1.480 268 N CA -0.623 52.274 53.050 -0.254 0.000 0.886 268 N CB 0.823 39.318 38.487 0.014 0.000 1.406 268 N HN 0.100 nan 8.380 nan 0.000 0.514 269 F N 1.587 121.357 119.950 -0.301 0.000 2.563 269 F HA 0.220 4.745 4.527 -0.003 0.000 0.363 269 F C 1.654 177.293 175.800 -0.269 0.000 1.123 269 F CA -0.047 57.723 58.000 -0.382 0.000 1.307 269 F CB 0.416 39.217 39.000 -0.331 0.000 1.115 269 F HN 0.290 nan 8.300 nan 0.000 0.592 270 R N 0.918 121.239 120.500 -0.298 0.000 2.594 270 R HA 0.485 4.822 4.340 -0.005 0.000 0.272 270 R C -0.594 175.655 176.300 -0.085 0.000 1.074 270 R CA -0.523 55.373 56.100 -0.340 0.000 1.105 270 R CB 1.024 30.611 30.300 -1.188 0.000 1.008 270 R HN 0.550 nan 8.270 nan 0.000 0.472 271 S N 2.017 117.761 115.700 0.075 0.000 2.779 271 S HA 0.512 4.979 4.470 -0.005 0.000 0.293 271 S C 0.378 175.058 174.600 0.134 0.000 1.150 271 S CA 0.282 58.522 58.200 0.066 0.000 1.057 271 S CB 0.708 63.952 63.200 0.073 0.000 1.021 271 S HN 1.186 nan 8.310 nan 0.000 0.485 272 G N 5.261 114.116 108.800 0.092 0.000 2.622 272 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.307 272 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.307 272 G C 0.378 175.455 174.900 0.295 0.000 1.226 272 G CA 0.486 45.669 45.100 0.139 0.000 0.997 272 G HN 0.685 nan 8.290 nan 0.000 0.551 273 N N 1.236 120.108 118.700 0.288 0.000 2.268 273 N HA 0.320 5.057 4.740 -0.005 0.000 0.204 273 N C 0.760 176.442 175.510 0.287 0.000 1.124 273 N CA 1.047 54.300 53.050 0.338 0.000 0.838 273 N CB 0.911 39.491 38.487 0.155 0.000 0.994 273 N HN 0.544 nan 8.380 nan 0.000 0.489 274 S N -0.387 115.535 115.700 0.369 0.000 3.379 274 S HA 0.480 4.947 4.470 -0.005 0.000 0.273 274 S C -0.982 173.902 174.600 0.473 0.000 1.027 274 S CA -0.543 57.852 58.200 0.325 0.000 1.098 274 S CB 0.705 64.045 63.200 0.234 0.000 1.317 274 S HN -0.000 nan 8.310 nan 0.000 0.715 275 N N 0.481 119.371 118.700 0.316 0.000 2.328 275 N HA 0.432 5.169 4.740 -0.005 0.000 0.299 275 N C -0.805 174.776 175.510 0.118 0.000 1.179 275 N CA -0.419 52.772 53.050 0.235 0.000 0.793 275 N CB 1.491 40.057 38.487 0.133 0.000 1.366 275 N HN 0.586 nan 8.380 nan 0.000 0.493 276 V N -0.335 119.633 119.914 0.089 0.000 3.032 276 V HA 0.060 4.177 4.120 -0.005 0.000 0.307 276 V C 1.460 177.572 176.094 0.029 0.000 1.097 276 V CA 0.106 62.440 62.300 0.057 0.000 1.191 276 V CB 0.225 32.083 31.823 0.059 0.000 0.964 276 V HN 0.839 nan 8.190 nan 0.000 0.494 277 S N 1.892 117.604 115.700 0.020 0.000 2.402 277 S HA -0.043 4.424 4.470 -0.005 0.000 0.229 277 S C 0.901 175.495 174.600 -0.009 0.000 1.021 277 S CA 0.880 59.080 58.200 -0.001 0.000 0.974 277 S CB -0.687 62.519 63.200 0.010 0.000 0.800 277 S HN 0.955 nan 8.310 nan 0.000 0.484 278 T N 2.827 117.389 114.554 0.014 0.000 2.837 278 T HA 0.695 5.042 4.350 -0.005 0.000 0.285 278 T C 0.106 174.829 174.700 0.037 0.000 0.984 278 T CA -0.269 61.841 62.100 0.018 0.000 1.049 278 T CB 1.414 70.297 68.868 0.024 0.000 0.947 278 T HN 0.505 nan 8.240 nan 0.000 0.472 279 A N 2.994 125.819 122.820 0.009 0.000 2.540 279 A HA 0.376 4.693 4.320 -0.005 0.000 0.239 279 A C 0.096 177.706 177.584 0.043 0.000 1.061 279 A CA -0.386 51.645 52.037 -0.010 0.000 0.758 279 A CB -0.559 18.400 19.000 -0.069 0.000 0.991 279 A HN 0.851 nan 8.150 nan 0.000 0.502 280 Y N 0.167 120.515 120.300 0.079 0.000 2.457 280 Y HA 0.396 4.943 4.550 -0.005 0.000 0.341 280 Y C 0.658 176.634 175.900 0.126 0.000 1.240 280 Y CA -0.036 58.150 58.100 0.143 0.000 1.437 280 Y CB 0.573 39.190 38.460 0.262 0.000 1.328 280 Y HN 0.771 nan 8.280 nan 0.000 0.588 281 E N 0.892 121.274 120.200 0.304 0.000 2.389 281 E HA 0.165 4.512 4.350 -0.005 0.000 0.199 281 E C -0.485 176.300 176.600 0.310 0.000 0.978 281 E CA 0.176 56.696 56.400 0.199 0.000 0.912 281 E CB 0.428 30.205 29.700 0.129 0.000 0.907 281 E HN 0.434 nan 8.360 nan 0.000 0.494 282 K N 0.016 120.684 120.400 0.447 0.000 2.513 282 K HA 0.551 4.868 4.320 -0.005 0.000 0.251 282 K C -1.058 175.763 176.600 0.369 0.000 0.939 282 K CA -0.486 56.013 56.287 0.353 0.000 0.793 282 K CB 2.169 34.789 32.500 0.201 0.000 1.241 282 K HN -0.060 nan 8.250 nan 0.000 0.431 283 A N 3.412 126.405 122.820 0.288 0.000 2.758 283 A HA 0.263 4.580 4.320 -0.005 0.000 0.223 283 A C 0.836 178.520 177.584 0.166 0.000 0.877 283 A CA -0.300 51.849 52.037 0.186 0.000 1.152 283 A CB -0.405 18.428 19.000 -0.279 0.000 1.239 283 A HN 0.712 nan 8.150 nan 0.000 0.470 284 I N -0.105 120.539 120.570 0.124 0.000 2.361 284 I HA -0.184 3.984 4.170 -0.005 0.000 0.251 284 I C 2.491 178.585 176.117 -0.040 0.000 1.133 284 I CA 1.704 63.006 61.300 0.005 0.000 1.413 284 I CB -0.037 37.996 38.000 0.056 0.000 1.073 284 I HN 0.480 nan 8.210 nan 0.000 0.424 285 G N 0.032 108.846 108.800 0.023 0.000 2.625 285 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.214 285 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.214 285 G C 1.192 175.915 174.900 -0.295 0.000 1.132 285 G CA 0.220 45.245 45.100 -0.125 0.000 0.782 285 G HN 0.356 nan 8.290 nan 0.000 0.538 286 F N -0.185 119.693 119.950 -0.120 0.000 2.695 286 F HA 0.440 4.964 4.527 -0.005 0.000 0.303 286 F C 1.139 176.893 175.800 -0.076 0.000 1.091 286 F CA -0.397 57.541 58.000 -0.103 0.000 1.300 286 F CB 0.327 39.249 39.000 -0.130 0.000 1.071 286 F HN -0.069 nan 8.300 nan 0.000 0.578 287 M N 2.451 121.990 119.600 -0.102 0.000 2.250 287 M HA 0.251 4.728 4.480 -0.005 0.000 0.344 287 M C -2.412 173.871 176.300 -0.029 0.000 1.150 287 M CA -2.530 52.575 55.300 -0.325 0.000 1.147 287 M CB 0.123 32.076 32.600 -1.080 0.000 1.498 287 M HN -0.247 nan 8.290 nan 0.000 0.461 288 P HA 0.003 nan 4.420 nan 0.000 0.271 288 P C -0.325 177.178 177.300 0.337 0.000 1.220 288 P CA -0.134 63.070 63.100 0.173 0.000 0.768 288 P CB 0.144 31.805 31.700 -0.065 0.000 0.848 289 N N 3.455 122.339 118.700 0.307 0.000 2.411 289 N HA -0.025 4.713 4.740 -0.005 0.000 0.261 289 N C 1.076 176.691 175.510 0.175 0.000 1.248 289 N CA 0.172 53.313 53.050 0.153 0.000 0.885 289 N CB 0.382 38.848 38.487 -0.035 0.000 1.062 289 N HN 0.372 nan 8.380 nan 0.000 0.471 290 L N 3.761 125.113 121.223 0.215 0.000 2.313 290 L HA -0.076 4.261 4.340 -0.005 0.000 0.214 290 L C 2.045 178.960 176.870 0.076 0.000 1.119 290 L CA 0.338 55.280 54.840 0.170 0.000 0.809 290 L CB 0.126 42.266 42.059 0.136 0.000 0.933 290 L HN 0.423 nan 8.230 nan 0.000 0.449 291 V N -0.403 119.523 119.914 0.020 0.000 2.407 291 V HA -0.145 3.972 4.120 -0.005 0.000 0.245 291 V C 2.652 178.697 176.094 -0.082 0.000 1.041 291 V CA 1.524 63.816 62.300 -0.015 0.000 1.040 291 V CB -0.481 31.330 31.823 -0.019 0.000 0.671 291 V HN 0.438 nan 8.190 nan 0.000 0.455 292 A N -0.733 121.943 122.820 -0.241 0.000 1.902 292 A HA -0.120 4.197 4.320 -0.005 0.000 0.217 292 A C 0.927 178.237 177.584 -0.457 0.000 1.181 292 A CA 1.501 53.215 52.037 -0.539 0.000 0.623 292 A CB -0.357 17.978 19.000 -1.108 0.000 0.818 292 A HN 0.619 nan 8.150 nan 0.000 0.443 293 Y N -0.317 120.060 120.300 0.130 0.000 2.592 293 Y HA 0.356 4.903 4.550 -0.005 0.000 0.354 293 Y C -2.754 173.224 175.900 0.130 0.000 1.063 293 Y CA -3.870 54.324 58.100 0.158 0.000 1.205 293 Y CB 0.278 38.862 38.460 0.208 0.000 1.106 293 Y HN 0.120 nan 8.280 nan 0.000 0.649 294 P HA 0.064 nan 4.420 nan 0.000 0.272 294 P C -0.029 177.338 177.300 0.111 0.000 1.223 294 P CA -0.383 62.795 63.100 0.130 0.000 0.784 294 P CB 1.311 33.069 31.700 0.096 0.000 0.923 295 K N 2.072 122.513 120.400 0.069 0.000 2.336 295 K HA 0.171 4.488 4.320 -0.005 0.000 0.262 295 K C -2.024 174.589 176.600 0.022 0.000 0.992 295 K CA -1.326 54.984 56.287 0.039 0.000 0.927 295 K CB -1.101 31.406 32.500 0.012 0.000 0.956 295 K HN 0.368 nan 8.250 nan 0.000 0.495 296 P HA -0.053 nan 4.420 nan 0.000 0.265 296 P C -0.169 177.123 177.300 -0.013 0.000 1.187 296 P CA 0.411 63.504 63.100 -0.012 0.000 0.766 296 P CB 0.602 32.290 31.700 -0.020 0.000 0.820 297 S N 0.963 116.650 115.700 -0.022 0.000 3.121 297 S HA 0.267 4.734 4.470 -0.005 0.000 0.324 297 S C 0.821 175.405 174.600 -0.027 0.000 1.192 297 S CA -0.614 57.575 58.200 -0.019 0.000 0.937 297 S CB 0.348 63.541 63.200 -0.012 0.000 1.336 297 S HN 0.245 nan 8.310 nan 0.000 0.664 298 N N 0.875 119.561 118.700 -0.023 0.000 2.364 298 N HA 0.053 4.790 4.740 -0.005 0.000 0.183 298 N C -0.148 175.337 175.510 -0.043 0.000 1.022 298 N CA 1.013 54.047 53.050 -0.027 0.000 0.883 298 N CB -0.085 38.391 38.487 -0.018 0.000 0.965 298 N HN 0.422 nan 8.380 nan 0.000 0.438 299 S N 0.784 116.451 115.700 -0.054 0.000 2.513 299 S HA 0.106 4.573 4.470 -0.005 0.000 0.276 299 S C 0.058 174.583 174.600 -0.125 0.000 1.254 299 S CA -0.654 57.486 58.200 -0.099 0.000 1.053 299 S CB 1.524 64.661 63.200 -0.106 0.000 0.958 299 S HN 0.151 nan 8.310 nan 0.000 0.491 300 K N 2.413 122.717 120.400 -0.159 0.000 2.436 300 K HA 0.033 4.350 4.320 -0.005 0.000 0.275 300 K C -0.253 176.206 176.600 -0.235 0.000 0.999 300 K CA 0.042 56.232 56.287 -0.161 0.000 0.980 300 K CB 0.343 32.755 32.500 -0.148 0.000 0.919 300 K HN 0.438 nan 8.250 nan 0.000 0.484 301 K N 3.072 123.392 120.400 -0.134 0.000 2.412 301 K HA 0.001 4.318 4.320 -0.005 0.000 0.281 301 K C -0.608 175.940 176.600 -0.087 0.000 1.027 301 K CA 0.041 56.277 56.287 -0.084 0.000 0.989 301 K CB 0.267 32.771 32.500 0.008 0.000 0.935 301 K HN 0.322 nan 8.250 nan 0.000 0.475 302 Y N 0.660 121.000 120.300 0.067 0.000 2.457 302 Y HA -0.056 4.491 4.550 -0.005 0.000 0.341 302 Y C 1.511 177.459 175.900 0.080 0.000 1.240 302 Y CA 0.252 58.394 58.100 0.069 0.000 1.437 302 Y CB 0.493 39.001 38.460 0.079 0.000 1.328 302 Y HN 0.740 nan 8.280 nan 0.000 0.588 303 A N 2.639 125.612 122.820 0.254 0.000 2.070 303 A HA -0.184 4.133 4.320 -0.005 0.000 0.220 303 A C 2.103 179.801 177.584 0.190 0.000 1.159 303 A CA 1.505 53.646 52.037 0.174 0.000 0.656 303 A CB -0.719 18.368 19.000 0.144 0.000 0.800 303 A HN 0.879 nan 8.150 nan 0.000 0.453 304 R N -0.470 120.170 120.500 0.233 0.000 2.285 304 R HA -0.077 4.260 4.340 -0.005 0.000 0.213 304 R C -0.081 176.419 176.300 0.333 0.000 1.068 304 R CA 1.378 57.625 56.100 0.245 0.000 1.004 304 R CB -0.554 29.869 30.300 0.205 0.000 0.873 304 R HN 0.208 nan 8.270 nan 0.000 0.467 305 D N 0.898 121.487 120.400 0.316 0.000 2.363 305 D HA 0.155 4.792 4.640 -0.005 0.000 0.226 305 D C 0.214 176.520 176.300 0.010 0.000 1.020 305 D CA 0.629 54.803 54.000 0.291 0.000 0.892 305 D CB 0.128 41.087 40.800 0.266 0.000 0.900 305 D HN 0.317 nan 8.370 nan 0.000 0.531 306 I N 0.003 120.578 120.570 0.009 0.000 2.569 306 I HA 0.283 4.450 4.170 -0.005 0.000 0.296 306 I C -0.701 175.394 176.117 -0.037 0.000 1.028 306 I CA -1.162 60.038 61.300 -0.166 0.000 1.082 306 I CB 3.069 41.000 38.000 -0.114 0.000 1.264 306 I HN -0.352 nan 8.210 nan 0.000 0.429 307 V N 6.625 126.439 119.914 -0.167 0.000 2.540 307 V HA 0.491 4.608 4.120 -0.005 0.000 0.302 307 V C -1.457 174.568 176.094 -0.114 0.000 1.035 307 V CA -0.303 62.008 62.300 0.017 0.000 0.873 307 V CB 1.629 33.551 31.823 0.165 0.000 0.992 307 V HN 0.508 nan 8.190 nan 0.000 0.428 308 Y N 4.138 124.399 120.300 -0.065 0.000 2.361 308 Y HA 0.801 5.348 4.550 -0.005 0.000 0.332 308 Y C 0.827 176.562 175.900 -0.276 0.000 1.101 308 Y CA 0.410 58.405 58.100 -0.175 0.000 1.137 308 Y CB 2.244 40.627 38.460 -0.129 0.000 1.207 308 Y HN 0.833 nan 8.280 nan 0.000 0.463 309 G N 0.789 109.288 108.800 -0.502 0.000 2.612 309 G HA2 0.522 4.479 3.960 -0.005 0.000 0.298 309 G HA3 0.522 4.479 3.960 -0.005 0.000 0.298 309 G C -1.438 173.136 174.900 -0.543 0.000 1.336 309 G CA -0.850 43.649 45.100 -1.002 0.000 0.953 309 G HN 0.406 nan 8.290 nan 0.000 0.482 310 T N 2.042 116.396 114.554 -0.333 0.000 2.758 310 T HA 0.550 4.898 4.350 -0.005 0.000 0.285 310 T C 0.564 175.117 174.700 -0.245 0.000 0.981 310 T CA -0.215 61.735 62.100 -0.250 0.000 0.965 310 T CB 0.649 69.418 68.868 -0.164 0.000 0.927 310 T HN 0.591 nan 8.240 nan 0.000 0.448 311 I N -0.281 120.106 120.570 -0.305 0.000 3.237 311 I HA 0.738 4.905 4.170 -0.005 0.000 0.308 311 I C -1.486 174.330 176.117 -0.503 0.000 1.093 311 I CA -1.561 59.639 61.300 -0.167 0.000 1.001 311 I CB 1.840 39.853 38.000 0.022 0.000 1.245 311 I HN 0.446 nan 8.210 nan 0.000 0.485 312 Y N 1.740 122.013 120.300 -0.045 0.000 2.361 312 Y HA 0.528 5.075 4.550 -0.005 0.000 0.337 312 Y C -0.405 175.381 175.900 -0.190 0.000 0.965 312 Y CA -0.737 57.306 58.100 -0.094 0.000 1.091 312 Y CB 1.930 40.360 38.460 -0.050 0.000 1.182 312 Y HN 0.319 nan 8.280 nan 0.000 0.450 313 L N 3.250 124.334 121.223 -0.232 0.000 2.410 313 L HA 0.314 4.651 4.340 -0.005 0.000 0.273 313 L C 1.219 177.944 176.870 -0.242 0.000 1.144 313 L CA 0.296 54.898 54.840 -0.397 0.000 0.863 313 L CB 0.387 42.036 42.059 -0.684 0.000 1.140 313 L HN 1.087 nan 8.230 nan 0.000 0.463 314 G N 2.330 111.011 108.800 -0.197 0.000 2.166 314 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.260 314 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.260 314 G C 0.960 175.820 174.900 -0.067 0.000 0.986 314 G CA 0.534 45.560 45.100 -0.122 0.000 0.683 314 G HN 1.419 nan 8.290 nan 0.000 0.527 315 G N -1.387 107.394 108.800 -0.033 0.000 2.155 315 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.257 315 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.257 315 G C 0.385 175.274 174.900 -0.018 0.000 0.983 315 G CA 1.107 46.206 45.100 -0.002 0.000 0.676 315 G HN 1.042 nan 8.290 nan 0.000 0.528 316 K N 0.428 120.824 120.400 -0.007 0.000 2.201 316 K HA 0.346 4.663 4.320 -0.005 0.000 0.278 316 K C -1.332 175.289 176.600 0.035 0.000 1.027 316 K CA -1.841 54.439 56.287 -0.012 0.000 0.909 316 K CB 2.155 34.640 32.500 -0.025 0.000 1.062 316 K HN 0.086 nan 8.250 nan 0.000 0.465 317 P HA -0.139 nan 4.420 nan 0.000 0.226 317 P C 0.177 177.551 177.300 0.123 0.000 1.153 317 P CA 1.102 64.134 63.100 -0.113 0.000 0.777 317 P CB 0.264 31.884 31.700 -0.134 0.000 0.794 318 D N -1.103 119.375 120.400 0.130 0.000 2.342 318 D HA -0.019 4.618 4.640 -0.005 0.000 0.221 318 D C 0.544 176.982 176.300 0.230 0.000 1.101 318 D CA 0.059 54.160 54.000 0.168 0.000 0.837 318 D CB -0.473 40.394 40.800 0.111 0.000 0.938 318 D HN 0.206 nan 8.370 nan 0.000 0.508 319 Q N 1.339 121.276 119.800 0.228 0.000 2.628 319 Q HA 0.251 4.588 4.340 -0.005 0.000 0.397 319 Q C -2.473 173.563 176.000 0.061 0.000 0.916 319 Q CA -1.649 54.217 55.803 0.106 0.000 1.071 319 Q CB 1.665 30.264 28.738 -0.233 0.000 1.367 319 Q HN 0.253 nan 8.270 nan 0.000 0.404 320 P HA 0.239 nan 4.420 nan 0.000 0.275 320 P C -0.825 176.452 177.300 -0.040 0.000 1.228 320 P CA 0.103 63.041 63.100 -0.269 0.000 0.786 320 P CB 1.466 33.056 31.700 -0.182 0.000 0.927 321 A N 2.101 124.830 122.820 -0.152 0.000 2.566 321 A HA 0.625 4.942 4.320 -0.005 0.000 0.292 321 A C -1.240 176.344 177.584 -0.000 0.000 1.112 321 A CA -0.650 51.444 52.037 0.095 0.000 0.707 321 A CB 1.417 20.522 19.000 0.175 0.000 1.302 321 A HN 0.276 nan 8.150 nan 0.000 0.409 322 V N 1.629 121.592 119.914 0.083 0.000 2.459 322 V HA 0.418 4.535 4.120 -0.005 0.000 0.295 322 V C -0.462 175.547 176.094 -0.142 0.000 1.029 322 V CA -0.191 62.089 62.300 -0.032 0.000 0.874 322 V CB 1.331 33.182 31.823 0.047 0.000 0.985 322 V HN 0.651 nan 8.190 nan 0.000 0.438 323 I N 4.999 125.382 120.570 -0.311 0.000 2.312 323 I HA 0.434 4.601 4.170 -0.005 0.000 0.290 323 I C 0.085 175.861 176.117 -0.569 0.000 1.008 323 I CA -0.343 60.629 61.300 -0.546 0.000 1.226 323 I CB 1.162 38.846 38.000 -0.526 0.000 1.371 323 I HN 0.511 nan 8.210 nan 0.000 0.468 324 K N 5.619 125.628 120.400 -0.651 0.000 2.339 324 K HA 0.452 4.770 4.320 -0.005 0.000 0.264 324 K C -0.977 175.224 176.600 -0.666 0.000 0.986 324 K CA -0.318 55.477 56.287 -0.820 0.000 0.866 324 K CB 1.218 33.174 32.500 -0.906 0.000 1.103 324 K HN 0.522 nan 8.250 nan 0.000 0.441 325 T N 2.966 117.109 114.554 -0.685 0.000 2.771 325 T HA 0.284 4.631 4.350 -0.005 0.000 0.281 325 T C -0.725 173.382 174.700 -0.989 0.000 0.982 325 T CA -0.400 61.207 62.100 -0.822 0.000 0.978 325 T CB 1.476 69.800 68.868 -0.907 0.000 0.930 325 T HN 0.468 nan 8.240 nan 0.000 0.447 326 T N 3.600 117.577 114.554 -0.962 0.000 2.829 326 T HA 0.577 4.925 4.350 -0.005 0.000 0.280 326 T C -0.687 173.449 174.700 -0.939 0.000 0.999 326 T CA -0.553 61.042 62.100 -0.841 0.000 0.983 326 T CB 0.488 69.077 68.868 -0.464 0.000 0.968 326 T HN 0.298 nan 8.240 nan 0.000 0.446 327 F N 2.692 122.413 119.950 -0.382 0.000 2.408 327 F HA 0.395 4.919 4.527 -0.004 0.000 0.344 327 F C 1.121 176.845 175.800 -0.128 0.000 1.112 327 F CA -1.250 56.531 58.000 -0.365 0.000 1.096 327 F CB 0.365 38.910 39.000 -0.759 0.000 1.129 327 F HN 0.505 nan 8.300 nan 0.000 0.486 328 N N 1.886 120.659 118.700 0.121 0.000 2.738 328 N HA -0.237 4.500 4.740 -0.005 0.000 0.249 328 N C 0.963 176.506 175.510 0.055 0.000 1.047 328 N CA 0.597 53.728 53.050 0.135 0.000 0.707 328 N CB -0.957 37.666 38.487 0.228 0.000 0.937 328 N HN 0.713 nan 8.380 nan 0.000 0.545 329 Q N 0.039 119.828 119.800 -0.018 0.000 2.302 329 Q HA 0.081 4.418 4.340 -0.005 0.000 0.202 329 Q C 0.000 175.980 176.000 -0.034 0.000 0.936 329 Q CA 1.193 56.970 55.803 -0.044 0.000 0.886 329 Q CB 0.475 29.151 28.738 -0.103 0.000 0.986 329 Q HN 0.348 nan 8.270 nan 0.000 0.487 330 E N 0.196 120.379 120.200 -0.028 0.000 2.248 330 E HA 0.267 4.614 4.350 -0.005 0.000 0.272 330 E C -0.491 176.099 176.600 -0.017 0.000 1.008 330 E CA -0.256 56.125 56.400 -0.031 0.000 0.856 330 E CB 1.364 31.038 29.700 -0.043 0.000 1.120 330 E HN 0.010 nan 8.360 nan 0.000 0.397 331 T N -0.150 114.391 114.554 -0.022 0.000 2.847 331 T HA 0.439 4.786 4.350 -0.005 0.000 0.279 331 T C 0.769 175.460 174.700 -0.015 0.000 0.984 331 T CA 0.426 62.516 62.100 -0.017 0.000 0.988 331 T CB 0.664 69.521 68.868 -0.018 0.000 1.040 331 T HN 0.680 nan 8.240 nan 0.000 0.528 332 G N 0.092 108.885 108.800 -0.012 0.000 2.176 332 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.252 332 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.252 332 G C 0.271 175.170 174.900 -0.002 0.000 1.024 332 G CA 0.057 45.152 45.100 -0.008 0.000 0.755 332 G HN 1.389 nan 8.290 nan 0.000 0.507 333 C N -3.678 115.624 119.300 0.003 0.000 3.306 333 C HA 0.819 5.276 4.460 -0.005 0.000 0.335 333 C C 0.873 175.863 174.990 -0.001 0.000 1.382 333 C CA -0.018 59.017 59.018 0.027 0.000 1.254 333 C CB 1.552 29.320 27.740 0.046 0.000 1.555 333 C HN 0.339 nan 8.230 nan 0.000 0.463 334 E N -0.273 119.927 120.200 -0.000 0.000 2.140 334 E HA 0.278 4.625 4.350 -0.005 0.000 0.191 334 E C -0.350 175.999 176.600 -0.419 0.000 0.973 334 E CA 1.236 57.498 56.400 -0.231 0.000 0.829 334 E CB 0.092 29.626 29.700 -0.277 0.000 0.781 334 E HN 0.700 nan 8.360 nan 0.000 0.466 335 Y N -1.037 119.388 120.300 0.208 0.000 2.581 335 Y HA 0.542 5.089 4.550 -0.005 0.000 0.345 335 Y C -0.448 175.632 175.900 0.300 0.000 1.036 335 Y CA -0.909 57.339 58.100 0.246 0.000 1.042 335 Y CB 2.296 40.917 38.460 0.267 0.000 1.289 335 Y HN -0.082 nan 8.280 nan 0.000 0.471 336 S N 1.013 116.957 115.700 0.406 0.000 2.556 336 S HA 0.832 5.299 4.470 -0.005 0.000 0.271 336 S C -1.585 173.121 174.600 0.178 0.000 1.135 336 S CA -0.778 57.573 58.200 0.252 0.000 0.858 336 S CB 1.439 64.677 63.200 0.064 0.000 1.114 336 S HN 0.552 nan 8.310 nan 0.000 0.468 337 I N 1.831 122.446 120.570 0.075 0.000 2.436 337 I HA 0.440 4.607 4.170 -0.005 0.000 0.289 337 I C -0.632 175.217 176.117 -0.447 0.000 1.010 337 I CA -0.423 60.756 61.300 -0.201 0.000 1.098 337 I CB 2.398 40.327 38.000 -0.119 0.000 1.266 337 I HN 0.657 nan 8.210 nan 0.000 0.434 338 T N 5.929 120.114 114.554 -0.614 0.000 2.792 338 T HA 0.558 4.905 4.350 -0.005 0.000 0.280 338 T C -0.710 173.560 174.700 -0.716 0.000 0.990 338 T CA -0.341 61.449 62.100 -0.516 0.000 0.960 338 T CB 0.683 69.347 68.868 -0.342 0.000 0.939 338 T HN 0.093 nan 8.240 nan 0.000 0.439 339 F N 3.286 123.109 119.950 -0.213 0.000 2.402 339 F HA 0.411 4.935 4.527 -0.005 0.000 0.355 339 F C 0.690 176.263 175.800 -0.378 0.000 1.123 339 F CA -1.109 56.687 58.000 -0.340 0.000 1.021 339 F CB 1.044 39.940 39.000 -0.175 0.000 1.160 339 F HN 0.418 nan 8.300 nan 0.000 0.451 340 N N 3.962 122.425 118.700 -0.396 0.000 2.400 340 N HA 0.403 5.140 4.740 -0.005 0.000 0.288 340 N C -1.763 173.375 175.510 -0.621 0.000 1.024 340 N CA -0.261 52.558 53.050 -0.385 0.000 0.894 340 N CB 0.983 39.276 38.487 -0.324 0.000 1.173 340 N HN 0.340 nan 8.380 nan 0.000 0.487 341 F N 1.298 120.958 119.950 -0.483 0.000 2.426 341 F HA 0.398 4.922 4.527 -0.005 0.000 0.348 341 F C 0.319 175.946 175.800 -0.290 0.000 1.124 341 F CA -0.417 57.330 58.000 -0.422 0.000 1.008 341 F CB 1.841 40.365 39.000 -0.794 0.000 1.139 341 F HN 0.245 nan 8.300 nan 0.000 0.452 342 S N 2.106 117.893 115.700 0.146 0.000 2.588 342 S HA 0.715 5.182 4.470 -0.005 0.000 0.275 342 S C -1.693 173.147 174.600 0.400 0.000 1.130 342 S CA -0.949 57.292 58.200 0.070 0.000 0.855 342 S CB 1.972 65.111 63.200 -0.102 0.000 1.116 342 S HN 0.669 nan 8.310 nan 0.000 0.472 343 W N -0.514 120.851 121.300 0.107 0.000 3.137 343 W HA 0.653 5.310 4.660 -0.005 0.000 0.324 343 W C 0.251 176.791 176.519 0.034 0.000 1.253 343 W CA -0.631 56.784 57.345 0.118 0.000 1.183 343 W CB 0.423 30.058 29.460 0.292 0.000 1.424 343 W HN 0.596 nan 8.180 nan 0.000 0.566 344 S N -0.574 115.209 115.700 0.139 0.000 2.564 344 S HA 0.251 4.718 4.470 -0.005 0.000 0.231 344 S C 0.386 174.966 174.600 -0.033 0.000 1.067 344 S CA -0.291 57.904 58.200 -0.009 0.000 0.908 344 S CB -0.171 63.021 63.200 -0.013 0.000 0.809 344 S HN 0.424 nan 8.310 nan 0.000 0.491 345 K N 2.048 122.386 120.400 -0.103 0.000 2.276 345 K HA 0.232 4.550 4.320 -0.005 0.000 0.259 345 K C -0.613 175.791 176.600 -0.326 0.000 1.001 345 K CA 0.250 56.346 56.287 -0.318 0.000 0.927 345 K CB 0.103 32.247 32.500 -0.592 0.000 0.969 345 K HN 0.046 nan 8.250 nan 0.000 0.490 346 T N 3.098 117.522 114.554 -0.217 0.000 3.176 346 T HA 0.139 4.486 4.350 -0.005 0.000 0.301 346 T C -0.660 174.011 174.700 -0.048 0.000 1.115 346 T CA -0.234 61.828 62.100 -0.064 0.000 1.027 346 T CB -0.505 68.359 68.868 -0.007 0.000 1.063 346 T HN 0.194 nan 8.240 nan 0.000 0.669 347 Y N 2.088 122.488 120.300 0.167 0.000 2.359 347 Y HA 0.302 4.849 4.550 -0.005 0.000 0.330 347 Y C 0.936 176.874 175.900 0.063 0.000 1.143 347 Y CA -1.339 56.804 58.100 0.071 0.000 1.318 347 Y CB 0.571 39.016 38.460 -0.024 0.000 1.234 347 Y HN 0.495 nan 8.280 nan 0.000 0.522 348 E N 3.799 124.126 120.200 0.212 0.000 2.186 348 E HA 0.242 4.589 4.350 -0.005 0.000 0.255 348 E C -0.870 175.768 176.600 0.064 0.000 0.881 348 E CA -0.487 55.982 56.400 0.116 0.000 0.752 348 E CB 0.086 29.836 29.700 0.084 0.000 1.176 348 E HN 0.684 nan 8.360 nan 0.000 0.421 349 N N 2.110 120.834 118.700 0.040 0.000 2.727 349 N HA -0.136 4.601 4.740 -0.005 0.000 0.251 349 N C -1.275 174.203 175.510 -0.053 0.000 1.040 349 N CA 0.711 53.753 53.050 -0.013 0.000 0.712 349 N CB -1.175 37.301 38.487 -0.018 0.000 0.912 349 N HN 0.195 nan 8.380 nan 0.000 0.545 350 V N 0.406 120.277 119.914 -0.072 0.000 2.370 350 V HA 0.194 4.311 4.120 -0.005 0.000 0.283 350 V C 0.820 176.808 176.094 -0.178 0.000 1.023 350 V CA -0.756 61.443 62.300 -0.170 0.000 0.857 350 V CB 1.882 33.512 31.823 -0.322 0.000 0.985 350 V HN 0.236 nan 8.190 nan 0.000 0.443 351 E N 3.492 123.587 120.200 -0.175 0.000 2.344 351 E HA 0.115 4.462 4.350 -0.005 0.000 0.270 351 E C -0.733 175.796 176.600 -0.119 0.000 1.021 351 E CA -0.368 55.949 56.400 -0.138 0.000 0.887 351 E CB 0.550 30.180 29.700 -0.118 0.000 0.997 351 E HN 0.556 nan 8.360 nan 0.000 0.429 352 F N 5.112 124.988 119.950 -0.123 0.000 2.566 352 F HA 0.133 4.657 4.527 -0.005 0.000 0.349 352 F C -0.511 175.245 175.800 -0.073 0.000 1.245 352 F CA -0.222 57.702 58.000 -0.126 0.000 1.169 352 F CB 0.064 39.011 39.000 -0.087 0.000 1.470 352 F HN 0.390 nan 8.300 nan 0.000 0.634 353 E N 1.911 121.995 120.200 -0.194 0.000 2.278 353 E HA 0.427 4.774 4.350 -0.005 0.000 0.272 353 E C -0.796 175.693 176.600 -0.185 0.000 0.890 353 E CA -0.959 55.385 56.400 -0.093 0.000 0.770 353 E CB 1.303 30.987 29.700 -0.026 0.000 1.212 353 E HN 0.242 nan 8.360 nan 0.000 0.415 354 T N 0.173 114.659 114.554 -0.113 0.000 2.945 354 T HA 0.631 4.979 4.350 -0.005 0.000 0.286 354 T C 0.582 175.288 174.700 0.011 0.000 1.025 354 T CA -0.268 61.775 62.100 -0.095 0.000 1.039 354 T CB 1.230 70.091 68.868 -0.010 0.000 1.068 354 T HN 0.671 nan 8.240 nan 0.000 0.497 355 T N 0.582 115.168 114.554 0.053 0.000 2.701 355 T HA 0.408 4.755 4.350 -0.005 0.000 0.303 355 T C 0.323 175.117 174.700 0.156 0.000 1.030 355 T CA -0.742 61.425 62.100 0.112 0.000 1.010 355 T CB 0.117 69.086 68.868 0.169 0.000 1.007 355 T HN 0.646 nan 8.240 nan 0.000 0.532 356 S N 0.490 116.294 115.700 0.174 0.000 2.578 356 S HA 0.643 5.110 4.470 -0.005 0.000 0.283 356 S C -1.086 173.704 174.600 0.316 0.000 1.195 356 S CA -0.663 57.666 58.200 0.214 0.000 1.050 356 S CB 0.543 63.836 63.200 0.154 0.000 1.012 356 S HN 0.631 nan 8.310 nan 0.000 0.511 357 F N 1.644 121.698 119.950 0.174 0.000 2.540 357 F HA 0.537 5.061 4.527 -0.004 0.000 0.317 357 F C -0.362 175.603 175.800 0.276 0.000 1.104 357 F CA -0.386 57.743 58.000 0.215 0.000 0.913 357 F CB 1.508 40.638 39.000 0.216 0.000 1.170 357 F HN 0.424 nan 8.300 nan 0.000 0.450 358 T N 7.202 121.469 114.554 -0.480 0.000 2.824 358 T HA 0.678 5.025 4.350 -0.005 0.000 0.280 358 T C -0.958 173.322 174.700 -0.700 0.000 0.995 358 T CA -0.152 61.683 62.100 -0.442 0.000 1.009 358 T CB 0.835 69.580 68.868 -0.205 0.000 0.955 358 T HN 0.489 nan 8.240 nan 0.000 0.452 359 F N -0.354 119.339 119.950 -0.428 0.000 2.754 359 F HA 0.881 5.406 4.527 -0.004 0.000 0.320 359 F C -0.340 175.471 175.800 0.018 0.000 1.156 359 F CA -1.271 56.618 58.000 -0.185 0.000 0.950 359 F CB 1.138 40.146 39.000 0.013 0.000 1.388 359 F HN 0.557 nan 8.300 nan 0.000 0.485 360 S N -0.181 115.663 115.700 0.239 0.000 2.651 360 S HA 0.879 5.346 4.470 -0.005 0.000 0.279 360 S C -1.651 173.131 174.600 0.304 0.000 1.148 360 S CA -0.587 57.650 58.200 0.062 0.000 0.837 360 S CB 2.223 65.398 63.200 -0.040 0.000 1.138 360 S HN 1.520 nan 8.310 nan 0.000 0.478 361 Y N -1.475 118.831 120.300 0.010 0.000 2.638 361 Y HA 0.733 5.280 4.550 -0.004 0.000 0.335 361 Y C -1.346 174.531 175.900 -0.040 0.000 1.155 361 Y CA -1.649 56.397 58.100 -0.090 0.000 1.046 361 Y CB 0.463 38.492 38.460 -0.718 0.000 1.303 361 Y HN 0.693 nan 8.280 nan 0.000 0.460 362 I N 3.026 123.753 120.570 0.261 0.000 2.471 362 I HA 0.494 4.662 4.170 -0.005 0.000 0.286 362 I C 0.510 176.696 176.117 0.114 0.000 1.079 362 I CA -0.387 60.957 61.300 0.074 0.000 1.398 362 I CB 0.934 38.911 38.000 -0.038 0.000 1.403 362 I HN 0.828 nan 8.210 nan 0.000 0.530 363 A N 4.861 127.651 122.820 -0.050 0.000 2.340 363 A HA 0.188 4.505 4.320 -0.005 0.000 0.268 363 A C 0.925 178.493 177.584 -0.027 0.000 1.100 363 A CA -0.414 51.589 52.037 -0.056 0.000 0.803 363 A CB 0.921 19.800 19.000 -0.201 0.000 1.043 363 A HN 0.766 nan 8.150 nan 0.000 0.488 364 Q N 0.566 120.356 119.800 -0.017 0.000 2.124 364 Q HA -0.119 4.218 4.340 -0.005 0.000 0.202 364 Q C 0.512 176.507 176.000 -0.009 0.000 0.977 364 Q CA 2.384 58.194 55.803 0.011 0.000 0.850 364 Q CB -0.067 28.662 28.738 -0.015 0.000 0.901 364 Q HN 0.888 nan 8.270 nan 0.000 0.429 365 E N 0.000 120.169 120.200 -0.051 0.000 2.725 365 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 365 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 365 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 365 E HN 0.000 nan 8.360 nan 0.000 0.440