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 2wgu_1_B DATA FIRST_RESID 183 DATA SEQUENCE TRTLWTTPDT SPNCTIAQDK DSKLTLVLTK CGSQILANVS LIVVAGKYHI DATA SEQUENCE INNKTNPKIK SFTIKLLFNK NGVLLDNSNL GKAYWNFRSG NSNVSTAYEK DATA SEQUENCE AIGFMPNLVA YPKPSNSKKY ARDIVYGTIY LGGKPDQPAV IKTTFNQETG DATA SEQUENCE CEYSITFNFS WSKTYENVEF ETTSFTFSYI AQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 183 T HA 0.000 nan 4.350 nan 0.000 0.228 183 T C 0.000 174.693 174.700 -0.011 0.000 1.109 183 T CA 0.000 61.796 62.100 -0.507 0.000 1.349 183 T CB 0.000 68.508 68.868 -0.601 0.000 0.612 184 R N 1.184 121.718 120.500 0.057 0.000 2.297 184 R HA 0.213 4.553 4.340 0.000 0.000 0.197 184 R C -0.109 176.377 176.300 0.311 0.000 0.943 184 R CA 0.709 56.907 56.100 0.164 0.000 1.038 184 R CB 0.440 30.740 30.300 0.001 0.000 0.957 184 R HN 0.103 nan 8.270 nan 0.000 0.484 185 T N 0.463 115.125 114.554 0.180 0.000 2.937 185 T HA 0.322 4.672 4.350 0.000 0.000 0.297 185 T C -1.251 173.234 174.700 -0.359 0.000 0.991 185 T CA -0.509 61.558 62.100 -0.054 0.000 0.990 185 T CB 1.947 70.656 68.868 -0.266 0.000 0.991 185 T HN 0.001 nan 8.240 nan 0.000 0.440 186 L N 5.690 126.512 121.223 -0.668 0.000 2.296 186 L HA 0.801 5.141 4.340 0.000 0.000 0.286 186 L C -1.224 175.256 176.870 -0.650 0.000 1.023 186 L CA -0.527 53.632 54.840 -1.134 0.000 0.812 186 L CB 0.774 41.820 42.059 -1.688 0.000 1.223 186 L HN 0.768 nan 8.230 nan 0.000 0.421 187 W N 2.892 123.702 121.300 -0.817 0.000 2.988 187 W HA 0.400 5.060 4.660 0.000 0.000 0.355 187 W C -0.100 176.372 176.519 -0.079 0.000 1.233 187 W CA -0.816 56.338 57.345 -0.318 0.000 1.176 187 W CB 0.459 29.862 29.460 -0.095 0.000 1.477 187 W HN 0.444 nan 8.180 nan 0.000 0.582 188 T N -1.340 113.376 114.554 0.270 0.000 3.107 188 T HA 0.286 4.636 4.350 0.000 0.000 0.249 188 T C 0.803 175.357 174.700 -0.243 0.000 1.096 188 T CA 0.879 63.083 62.100 0.172 0.000 1.012 188 T CB -1.177 67.818 68.868 0.210 0.000 0.977 188 T HN 1.596 nan 8.240 nan 0.000 0.527 189 T N -0.325 113.632 114.554 -0.994 0.000 0.541 189 T HA -0.098 4.252 4.350 0.000 0.000 0.774 189 T C -2.437 171.714 174.700 -0.915 0.000 0.992 189 T CA -0.002 61.271 62.100 -1.379 0.000 4.077 189 T CB -1.435 67.086 68.868 -0.579 0.000 2.303 189 T HN 0.241 nan 8.240 nan 0.000 0.398 190 P HA 0.194 nan 4.420 nan 0.000 0.257 190 P C 0.310 177.466 177.300 -0.239 0.000 1.281 190 P CA 0.579 63.434 63.100 -0.409 0.000 0.826 190 P CB -0.314 31.204 31.700 -0.304 0.000 1.237 191 D N 0.287 120.538 120.400 -0.247 0.000 2.393 191 D HA 0.018 4.658 4.640 0.000 0.000 0.246 191 D C 0.774 176.991 176.300 -0.138 0.000 1.275 191 D CA 0.077 53.976 54.000 -0.167 0.000 0.979 191 D CB -0.444 40.251 40.800 -0.174 0.000 1.101 191 D HN -0.093 nan 8.370 nan 0.000 0.505 192 T N -3.606 110.882 114.554 -0.110 0.000 3.248 192 T HA 0.279 4.629 4.350 0.000 0.000 0.271 192 T C 0.025 174.667 174.700 -0.096 0.000 1.005 192 T CA -0.756 61.290 62.100 -0.089 0.000 0.902 192 T CB -0.708 68.121 68.868 -0.065 0.000 1.102 192 T HN 0.214 nan 8.240 nan 0.000 0.548 193 S N 4.081 119.705 115.700 -0.128 0.000 2.505 193 S HA 0.366 4.836 4.470 0.000 0.000 0.276 193 S C -2.390 172.145 174.600 -0.109 0.000 1.274 193 S CA -0.830 57.291 58.200 -0.132 0.000 1.053 193 S CB 0.572 63.656 63.200 -0.193 0.000 0.919 193 S HN 0.306 nan 8.310 nan 0.000 0.490 194 P HA 0.064 nan 4.420 nan 0.000 0.262 194 P C 0.141 177.421 177.300 -0.034 0.000 1.182 194 P CA 0.160 63.225 63.100 -0.059 0.000 0.761 194 P CB 0.268 31.932 31.700 -0.060 0.000 0.795 195 N N 1.051 119.746 118.700 -0.009 0.000 2.143 195 N HA 0.108 4.848 4.740 0.000 0.000 0.229 195 N C -0.964 174.569 175.510 0.039 0.000 1.294 195 N CA -0.132 52.943 53.050 0.040 0.000 0.883 195 N CB -0.257 38.272 38.487 0.069 0.000 1.148 195 N HN 0.279 nan 8.380 nan 0.000 0.511 196 C N 0.303 119.608 119.300 0.008 0.000 2.880 196 C HA 0.743 5.203 4.460 0.000 0.000 0.320 196 C C -1.169 173.808 174.990 -0.021 0.000 1.176 196 C CA -0.093 58.925 59.018 0.000 0.000 1.390 196 C CB 1.078 28.820 27.740 0.004 0.000 1.846 196 C HN 0.371 nan 8.230 nan 0.000 0.478 197 T N 6.085 120.628 114.554 -0.018 0.000 2.912 197 T HA 0.397 4.747 4.350 0.000 0.000 0.326 197 T C 0.853 175.535 174.700 -0.029 0.000 1.080 197 T CA -0.182 61.903 62.100 -0.025 0.000 1.000 197 T CB 0.746 69.606 68.868 -0.014 0.000 1.008 197 T HN 0.575 nan 8.240 nan 0.000 0.473 198 I N 1.365 121.899 120.570 -0.060 0.000 2.522 198 I HA 0.184 4.354 4.170 0.000 0.000 0.240 198 I C 2.370 178.493 176.117 0.009 0.000 1.078 198 I CA 0.424 61.673 61.300 -0.085 0.000 1.422 198 I CB -0.114 37.692 38.000 -0.323 0.000 1.188 198 I HN 0.625 nan 8.210 nan 0.000 0.442 199 A N -0.376 122.476 122.820 0.053 0.000 2.167 199 A HA 0.200 4.521 4.320 0.000 0.000 0.208 199 A C 0.644 178.235 177.584 0.012 0.000 1.198 199 A CA 0.117 52.202 52.037 0.079 0.000 0.863 199 A CB 0.129 19.174 19.000 0.076 0.000 0.904 199 A HN 0.542 nan 8.150 nan 0.000 0.484 200 Q N -0.672 119.122 119.800 -0.010 0.000 2.482 200 Q HA 0.403 4.743 4.340 0.000 0.000 0.286 200 Q C -1.716 174.269 176.000 -0.025 0.000 1.007 200 Q CA -0.849 54.942 55.803 -0.020 0.000 0.801 200 Q CB 0.572 29.293 28.738 -0.029 0.000 1.455 200 Q HN 0.018 nan 8.270 nan 0.000 0.398 201 D N 1.692 122.080 120.400 -0.021 0.000 2.658 201 D HA -0.085 4.555 4.640 0.000 0.000 0.230 201 D C -0.454 175.830 176.300 -0.026 0.000 1.118 201 D CA 1.143 55.132 54.000 -0.018 0.000 0.848 201 D CB 0.376 41.168 40.800 -0.013 0.000 1.160 201 D HN 0.566 nan 8.370 nan 0.000 0.497 202 K N 2.437 122.823 120.400 -0.022 0.000 3.177 202 K HA -0.226 4.095 4.320 0.000 0.000 0.266 202 K C -0.134 176.435 176.600 -0.051 0.000 0.937 202 K CA 0.840 57.110 56.287 -0.028 0.000 0.702 202 K CB -0.883 31.607 32.500 -0.017 0.000 1.365 202 K HN 0.630 nan 8.250 nan 0.000 0.466 203 D N -0.632 119.731 120.400 -0.061 0.000 2.340 203 D HA -0.026 4.614 4.640 0.000 0.000 0.220 203 D C 0.237 176.474 176.300 -0.105 0.000 1.039 203 D CA 0.440 54.387 54.000 -0.088 0.000 0.866 203 D CB 0.254 41.005 40.800 -0.082 0.000 0.913 203 D HN 0.270 nan 8.370 nan 0.000 0.523 204 S N -1.679 113.970 115.700 -0.085 0.000 2.565 204 S HA 0.517 4.987 4.470 0.000 0.000 0.269 204 S C -1.151 173.417 174.600 -0.054 0.000 1.153 204 S CA -1.269 56.882 58.200 -0.082 0.000 0.835 204 S CB 2.116 65.252 63.200 -0.108 0.000 1.122 204 S HN 0.015 nan 8.310 nan 0.000 0.462 205 K N 1.316 121.688 120.400 -0.047 0.000 2.389 205 K HA 0.597 4.917 4.320 0.000 0.000 0.261 205 K C -1.367 175.225 176.600 -0.014 0.000 1.014 205 K CA -0.829 55.438 56.287 -0.033 0.000 0.920 205 K CB 0.735 33.208 32.500 -0.045 0.000 1.149 205 K HN 0.671 nan 8.250 nan 0.000 0.444 206 L N 4.402 125.629 121.223 0.007 0.000 2.278 206 L HA 0.407 4.747 4.340 0.000 0.000 0.287 206 L C -0.873 176.023 176.870 0.044 0.000 1.072 206 L CA 0.496 55.352 54.840 0.026 0.000 0.819 206 L CB 0.916 43.003 42.059 0.047 0.000 1.176 206 L HN 0.696 nan 8.230 nan 0.000 0.435 207 T N 6.754 121.331 114.554 0.039 0.000 2.738 207 T HA 0.526 4.876 4.350 0.000 0.000 0.298 207 T C -0.717 174.050 174.700 0.112 0.000 0.962 207 T CA -0.154 61.976 62.100 0.051 0.000 0.972 207 T CB 0.593 69.471 68.868 0.016 0.000 0.928 207 T HN 0.422 nan 8.240 nan 0.000 0.474 208 L N 5.200 126.546 121.223 0.206 0.000 2.409 208 L HA 0.683 5.023 4.340 0.000 0.000 0.272 208 L C -1.281 175.839 176.870 0.417 0.000 0.980 208 L CA -0.647 54.381 54.840 0.314 0.000 0.826 208 L CB 1.874 44.167 42.059 0.390 0.000 1.268 208 L HN 0.414 nan 8.230 nan 0.000 0.407 209 V N 6.388 126.506 119.914 0.340 0.000 2.407 209 V HA 0.486 4.606 4.120 0.000 0.000 0.291 209 V C -0.317 175.920 176.094 0.239 0.000 1.018 209 V CA -0.509 61.988 62.300 0.329 0.000 0.842 209 V CB 1.547 33.552 31.823 0.303 0.000 0.996 209 V HN 0.576 nan 8.190 nan 0.000 0.426 210 L N 4.445 125.808 121.223 0.233 0.000 2.287 210 L HA 0.631 4.971 4.340 0.000 0.000 0.287 210 L C 0.004 176.992 176.870 0.197 0.000 1.022 210 L CA -0.127 54.845 54.840 0.220 0.000 0.814 210 L CB 1.837 44.118 42.059 0.370 0.000 1.217 210 L HN 0.556 nan 8.230 nan 0.000 0.420 211 T N 2.341 116.957 114.554 0.103 0.000 2.792 211 T HA 0.223 4.573 4.350 0.000 0.000 0.280 211 T C -0.228 174.449 174.700 -0.039 0.000 0.990 211 T CA -0.640 61.507 62.100 0.078 0.000 0.960 211 T CB 1.733 70.600 68.868 -0.002 0.000 0.939 211 T HN 0.371 nan 8.240 nan 0.000 0.439 212 K N 2.366 122.713 120.400 -0.088 0.000 2.292 212 K HA 0.296 4.616 4.320 0.000 0.000 0.290 212 K C -0.669 175.795 176.600 -0.226 0.000 1.083 212 K CA -0.472 55.604 56.287 -0.353 0.000 0.918 212 K CB -0.140 31.945 32.500 -0.691 0.000 1.089 212 K HN 0.657 nan 8.250 nan 0.000 0.473 213 C N 5.004 124.175 119.300 -0.216 0.000 2.627 213 C HA 0.477 4.937 4.460 0.000 0.000 0.369 213 C C 1.037 175.928 174.990 -0.165 0.000 1.246 213 C CA -0.329 58.593 59.018 -0.160 0.000 1.663 213 C CB -1.190 26.471 27.740 -0.131 0.000 1.778 213 C HN 1.198 nan 8.230 nan 0.000 0.516 214 G N 2.355 111.048 108.800 -0.179 0.000 2.536 214 G HA2 -0.288 3.672 3.960 0.000 0.000 0.280 214 G HA3 -0.288 3.672 3.960 0.000 0.000 0.280 214 G C 1.042 175.829 174.900 -0.188 0.000 1.152 214 G CA 0.432 45.435 45.100 -0.162 0.000 0.970 214 G HN 0.477 nan 8.290 nan 0.000 0.549 215 S N 1.475 117.085 115.700 -0.149 0.000 2.631 215 S HA 0.269 4.740 4.470 0.000 0.000 0.217 215 S C 0.793 175.298 174.600 -0.159 0.000 0.958 215 S CA 0.961 59.074 58.200 -0.145 0.000 0.920 215 S CB -0.061 63.077 63.200 -0.103 0.000 0.776 215 S HN 0.466 nan 8.310 nan 0.000 0.517 216 Q N 0.950 120.639 119.800 -0.186 0.000 2.337 216 Q HA 0.418 4.758 4.340 0.000 0.000 0.266 216 Q C -1.134 174.664 176.000 -0.336 0.000 1.023 216 Q CA -0.659 55.008 55.803 -0.227 0.000 0.829 216 Q CB 1.428 30.072 28.738 -0.156 0.000 1.306 216 Q HN 0.156 nan 8.270 nan 0.000 0.449 217 I N 3.308 123.556 120.570 -0.537 0.000 2.325 217 I HA 0.166 4.336 4.170 0.000 0.000 0.291 217 I C -0.255 175.569 176.117 -0.488 0.000 1.019 217 I CA -0.625 60.311 61.300 -0.607 0.000 1.302 217 I CB 0.698 38.091 38.000 -1.012 0.000 1.401 217 I HN 0.481 nan 8.210 nan 0.000 0.485 218 L N 7.214 128.258 121.223 -0.298 0.000 2.281 218 L HA 0.626 4.966 4.340 0.000 0.000 0.285 218 L C 0.077 176.794 176.870 -0.254 0.000 1.074 218 L CA 0.075 54.768 54.840 -0.245 0.000 0.817 218 L CB 0.759 42.725 42.059 -0.154 0.000 1.168 218 L HN 0.708 nan 8.230 nan 0.000 0.434 219 A N 5.278 127.837 122.820 -0.435 0.000 2.342 219 A HA 0.621 4.942 4.320 0.000 0.000 0.323 219 A C -0.844 176.488 177.584 -0.419 0.000 1.125 219 A CA -0.721 51.023 52.037 -0.489 0.000 0.785 219 A CB 0.818 19.225 19.000 -0.987 0.000 1.221 219 A HN 0.744 nan 8.150 nan 0.000 0.463 220 N N 1.678 120.315 118.700 -0.104 0.000 2.352 220 N HA 0.525 5.265 4.740 0.000 0.000 0.291 220 N C -2.165 173.430 175.510 0.142 0.000 1.040 220 N CA -0.122 52.940 53.050 0.020 0.000 0.864 220 N CB 2.036 40.550 38.487 0.044 0.000 1.440 220 N HN 0.523 nan 8.380 nan 0.000 0.483 221 V N 2.362 122.402 119.914 0.210 0.000 2.925 221 V HA 0.774 4.894 4.120 0.000 0.000 0.311 221 V C -0.934 175.274 176.094 0.190 0.000 1.104 221 V CA -0.237 62.175 62.300 0.187 0.000 0.954 221 V CB 2.084 34.000 31.823 0.154 0.000 1.022 221 V HN 0.898 nan 8.190 nan 0.000 0.427 222 S N 5.572 121.350 115.700 0.130 0.000 2.625 222 S HA 0.862 5.332 4.470 0.000 0.000 0.271 222 S C -1.633 173.020 174.600 0.089 0.000 1.161 222 S CA -0.781 57.500 58.200 0.135 0.000 0.820 222 S CB 1.848 65.111 63.200 0.105 0.000 1.137 222 S HN 1.284 nan 8.310 nan 0.000 0.470 223 L N 0.860 122.128 121.223 0.075 0.000 2.436 223 L HA 0.734 5.074 4.340 0.000 0.000 0.268 223 L C -1.836 175.053 176.870 0.033 0.000 0.974 223 L CA -0.637 54.214 54.840 0.017 0.000 0.826 223 L CB 1.593 43.586 42.059 -0.110 0.000 1.291 223 L HN 0.876 nan 8.230 nan 0.000 0.406 224 I N 5.427 126.005 120.570 0.014 0.000 2.389 224 I HA 0.438 4.608 4.170 0.000 0.000 0.288 224 I C -0.732 175.388 176.117 0.005 0.000 0.999 224 I CA -0.895 60.417 61.300 0.020 0.000 1.129 224 I CB 1.906 39.903 38.000 -0.005 0.000 1.288 224 I HN 0.238 nan 8.210 nan 0.000 0.444 225 V N 6.912 126.857 119.914 0.052 0.000 2.407 225 V HA 0.131 4.251 4.120 0.000 0.000 0.278 225 V C 0.868 176.950 176.094 -0.019 0.000 1.037 225 V CA -0.381 61.922 62.300 0.004 0.000 0.900 225 V CB 1.511 33.345 31.823 0.018 0.000 0.983 225 V HN 0.699 nan 8.190 nan 0.000 0.459 226 V N 1.419 121.219 119.914 -0.189 0.000 3.523 226 V HA 0.779 4.899 4.120 0.000 0.000 0.255 226 V C 0.592 176.205 176.094 -0.802 0.000 1.226 226 V CA 0.788 62.843 62.300 -0.409 0.000 1.092 226 V CB 0.148 31.834 31.823 -0.229 0.000 0.817 226 V HN 0.969 nan 8.190 nan 0.000 0.458 227 A N -1.282 121.256 122.820 -0.469 0.000 2.599 227 A HA 0.829 5.149 4.320 0.000 0.000 0.290 227 A C 0.245 177.774 177.584 -0.092 0.000 1.101 227 A CA 0.087 51.947 52.037 -0.294 0.000 0.674 227 A CB 0.688 19.573 19.000 -0.191 0.000 1.277 227 A HN 2.007 nan 8.150 nan 0.000 0.419 228 G N 0.200 108.978 108.800 -0.036 0.000 2.681 228 G HA2 -0.137 3.823 3.960 0.000 0.000 0.220 228 G HA3 -0.137 3.823 3.960 0.000 0.000 0.220 228 G C 0.787 175.650 174.900 -0.062 0.000 1.353 228 G CA 0.712 45.785 45.100 -0.045 0.000 0.872 228 G HN 1.440 nan 8.290 nan 0.000 0.557 229 K N -1.103 119.184 120.400 -0.189 0.000 2.160 229 K HA -0.099 4.221 4.320 0.000 0.000 0.206 229 K C 1.756 178.082 176.600 -0.458 0.000 1.047 229 K CA 2.384 58.443 56.287 -0.381 0.000 0.930 229 K CB -0.228 31.892 32.500 -0.633 0.000 0.720 229 K HN 0.524 nan 8.250 nan 0.000 0.450 230 Y N -0.937 119.311 120.300 -0.086 0.000 2.485 230 Y HA 0.069 4.619 4.550 0.000 0.000 0.260 230 Y C 1.796 177.668 175.900 -0.046 0.000 1.173 230 Y CA -0.028 57.988 58.100 -0.141 0.000 1.252 230 Y CB -0.196 37.929 38.460 -0.557 0.000 1.123 230 Y HN 0.250 nan 8.280 nan 0.000 0.524 231 H N -0.102 118.959 119.070 -0.015 0.000 2.268 231 H HA 0.023 4.579 4.556 0.000 0.000 0.304 231 H C -0.048 175.292 175.328 0.020 0.000 1.064 231 H CA 0.909 56.955 56.048 -0.003 0.000 1.316 231 H CB 0.357 30.100 29.762 -0.031 0.000 1.386 231 H HN -0.079 nan 8.280 nan 0.000 0.496 232 I N 3.084 123.549 120.570 -0.175 0.000 2.354 232 I HA 0.146 4.316 4.170 0.000 0.000 0.286 232 I C -0.349 175.741 176.117 -0.045 0.000 1.007 232 I CA -0.784 60.387 61.300 -0.216 0.000 1.167 232 I CB 1.202 39.042 38.000 -0.267 0.000 1.320 232 I HN 0.193 nan 8.210 nan 0.000 0.458 233 I N 6.206 126.774 120.570 -0.003 0.000 2.396 233 I HA 0.219 4.389 4.170 0.000 0.000 0.289 233 I C 0.474 176.658 176.117 0.112 0.000 1.056 233 I CA 0.000 61.366 61.300 0.110 0.000 1.365 233 I CB 0.190 38.246 38.000 0.093 0.000 1.407 233 I HN 0.490 nan 8.210 nan 0.000 0.509 234 N N 5.823 124.606 118.700 0.138 0.000 2.576 234 N HA 0.239 4.979 4.740 0.000 0.000 0.269 234 N C 0.045 175.645 175.510 0.151 0.000 1.058 234 N CA -0.239 52.886 53.050 0.125 0.000 0.860 234 N CB 0.712 39.237 38.487 0.064 0.000 1.249 234 N HN 0.455 nan 8.380 nan 0.000 0.525 235 N N 1.449 120.263 118.700 0.190 0.000 2.398 235 N HA 0.075 4.815 4.740 0.000 0.000 0.188 235 N C 1.127 176.697 175.510 0.100 0.000 1.122 235 N CA 0.193 53.345 53.050 0.170 0.000 0.866 235 N CB 0.787 39.407 38.487 0.221 0.000 0.970 235 N HN 0.422 nan 8.380 nan 0.000 0.462 236 K N 0.034 120.484 120.400 0.083 0.000 2.031 236 K HA 0.005 4.325 4.320 0.000 0.000 0.205 236 K C 1.513 178.140 176.600 0.045 0.000 1.049 236 K CA 1.195 57.514 56.287 0.054 0.000 0.939 236 K CB -0.064 32.463 32.500 0.045 0.000 0.717 236 K HN 0.107 nan 8.250 nan 0.000 0.438 237 T N 1.224 115.807 114.554 0.049 0.000 2.896 237 T HA 0.005 4.355 4.350 0.000 0.000 0.263 237 T C 0.678 175.400 174.700 0.037 0.000 1.050 237 T CA 0.810 62.932 62.100 0.036 0.000 1.140 237 T CB 0.039 68.926 68.868 0.031 0.000 0.877 237 T HN 0.164 nan 8.240 nan 0.000 0.457 238 N N 1.269 120.004 118.700 0.057 0.000 2.791 238 N HA 0.204 4.944 4.740 0.000 0.000 0.265 238 N C -2.566 172.990 175.510 0.077 0.000 1.580 238 N CA -1.010 52.074 53.050 0.057 0.000 0.809 238 N CB 1.871 40.392 38.487 0.057 0.000 1.178 238 N HN 0.149 nan 8.380 nan 0.000 0.499 239 P HA -0.086 nan 4.420 nan 0.000 0.219 239 P C 1.112 178.430 177.300 0.030 0.000 1.146 239 P CA 1.159 64.287 63.100 0.047 0.000 0.808 239 P CB 0.479 32.194 31.700 0.025 0.000 0.779 240 K N -0.765 119.651 120.400 0.025 0.000 2.366 240 K HA 0.067 4.387 4.320 0.000 0.000 0.198 240 K C 0.737 177.344 176.600 0.013 0.000 1.044 240 K CA 0.324 56.615 56.287 0.006 0.000 0.973 240 K CB -0.150 32.354 32.500 0.008 0.000 0.767 240 K HN 0.231 nan 8.250 nan 0.000 0.475 241 I N 2.536 123.149 120.570 0.072 0.000 2.357 241 I HA -0.019 4.152 4.170 0.000 0.000 0.300 241 I C 0.788 176.938 176.117 0.055 0.000 1.159 241 I CA 0.273 61.665 61.300 0.154 0.000 1.339 241 I CB 0.315 38.463 38.000 0.246 0.000 1.458 241 I HN -0.065 nan 8.210 nan 0.000 0.577 242 K N 3.188 123.414 120.400 -0.291 0.000 2.481 242 K HA 0.234 4.554 4.320 0.000 0.000 0.210 242 K C -0.052 175.746 176.600 -1.336 0.000 1.161 242 K CA 0.160 55.854 56.287 -0.989 0.000 1.023 242 K CB 0.900 33.068 32.500 -0.555 0.000 0.971 242 K HN 0.650 nan 8.250 nan 0.000 0.577 243 S N -0.104 115.210 115.700 -0.643 0.000 2.578 243 S HA 0.726 5.196 4.470 0.000 0.000 0.272 243 S C -1.007 173.554 174.600 -0.065 0.000 1.145 243 S CA -1.034 56.943 58.200 -0.371 0.000 0.835 243 S CB 1.208 64.243 63.200 -0.275 0.000 1.104 243 S HN 0.106 nan 8.310 nan 0.000 0.458 244 F N -1.681 118.164 119.950 -0.175 0.000 2.713 244 F HA 0.884 5.411 4.527 0.000 0.000 0.311 244 F C -1.144 174.594 175.800 -0.104 0.000 1.141 244 F CA -0.808 57.019 58.000 -0.288 0.000 0.939 244 F CB 1.233 39.715 39.000 -0.864 0.000 1.325 244 F HN 0.612 nan 8.300 nan 0.000 0.453 245 T N 2.358 117.010 114.554 0.164 0.000 2.861 245 T HA 0.679 5.029 4.350 0.000 0.000 0.287 245 T C -0.896 173.924 174.700 0.201 0.000 1.003 245 T CA -0.415 61.754 62.100 0.115 0.000 0.977 245 T CB 1.693 70.564 68.868 0.004 0.000 0.996 245 T HN 0.610 nan 8.240 nan 0.000 0.448 246 I N 3.176 123.891 120.570 0.241 0.000 2.382 246 I HA 0.368 4.538 4.170 0.000 0.000 0.286 246 I C -0.078 176.118 176.117 0.130 0.000 1.002 246 I CA -0.719 60.721 61.300 0.233 0.000 1.135 246 I CB 1.274 39.504 38.000 0.384 0.000 1.288 246 I HN 0.305 nan 8.210 nan 0.000 0.448 247 K N 6.892 127.309 120.400 0.029 0.000 2.206 247 K HA 0.626 4.946 4.320 0.000 0.000 0.264 247 K C -1.333 175.195 176.600 -0.119 0.000 0.967 247 K CA -0.880 55.368 56.287 -0.065 0.000 0.844 247 K CB 2.187 34.642 32.500 -0.076 0.000 1.099 247 K HN 0.272 nan 8.250 nan 0.000 0.441 248 L N 4.378 125.488 121.223 -0.187 0.000 2.298 248 L HA 0.424 4.764 4.340 0.000 0.000 0.284 248 L C -0.793 175.788 176.870 -0.482 0.000 1.013 248 L CA -0.227 54.385 54.840 -0.380 0.000 0.824 248 L CB 1.010 42.876 42.059 -0.322 0.000 1.221 248 L HN 0.422 nan 8.230 nan 0.000 0.418 249 L N 3.683 124.559 121.223 -0.577 0.000 2.322 249 L HA 0.643 4.983 4.340 0.000 0.000 0.281 249 L C -0.892 175.657 176.870 -0.535 0.000 1.014 249 L CA -0.413 54.204 54.840 -0.372 0.000 0.815 249 L CB 1.313 43.267 42.059 -0.176 0.000 1.247 249 L HN 0.290 nan 8.230 nan 0.000 0.421 250 F N 0.790 120.815 119.950 0.126 0.000 2.577 250 F HA 0.436 4.963 4.527 0.000 0.000 0.318 250 F C 0.331 176.260 175.800 0.214 0.000 1.065 250 F CA -0.927 57.195 58.000 0.203 0.000 0.929 250 F CB 1.616 40.799 39.000 0.305 0.000 1.237 250 F HN 0.540 nan 8.300 nan 0.000 0.468 251 N N 0.627 119.565 118.700 0.396 0.000 2.476 251 N HA 0.230 4.970 4.740 0.000 0.000 0.287 251 N C 0.370 176.094 175.510 0.356 0.000 1.262 251 N CA -0.733 52.481 53.050 0.275 0.000 0.980 251 N CB 0.315 38.909 38.487 0.178 0.000 1.163 251 N HN 0.619 nan 8.380 nan 0.000 0.592 252 K N -1.233 119.311 120.400 0.239 0.000 2.280 252 K HA -0.016 4.304 4.320 0.000 0.000 0.202 252 K C 0.312 177.109 176.600 0.328 0.000 1.047 252 K CA 1.100 57.548 56.287 0.269 0.000 0.942 252 K CB -0.349 32.238 32.500 0.144 0.000 0.739 252 K HN 0.386 nan 8.250 nan 0.000 0.457 253 N N 0.549 119.418 118.700 0.282 0.000 2.270 253 N HA 0.034 4.774 4.740 0.000 0.000 0.198 253 N C 0.519 176.217 175.510 0.314 0.000 1.117 253 N CA 0.836 54.043 53.050 0.261 0.000 0.845 253 N CB 1.137 39.752 38.487 0.213 0.000 0.980 253 N HN 0.504 nan 8.380 nan 0.000 0.486 254 G N 0.599 109.618 108.800 0.365 0.000 2.147 254 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 254 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 254 G C -0.067 175.210 174.900 0.628 0.000 1.005 254 G CA 0.048 45.354 45.100 0.343 0.000 0.713 254 G HN 0.173 nan 8.290 nan 0.000 0.515 255 V N 0.899 121.140 119.914 0.545 0.000 2.465 255 V HA 0.553 4.673 4.120 0.000 0.000 0.279 255 V C 0.928 177.263 176.094 0.402 0.000 1.045 255 V CA -0.791 61.749 62.300 0.399 0.000 0.938 255 V CB 1.656 33.542 31.823 0.106 0.000 0.986 255 V HN 0.437 nan 8.190 nan 0.000 0.467 256 L N 6.335 127.761 121.223 0.337 0.000 2.462 256 L HA 0.254 4.594 4.340 0.000 0.000 0.272 256 L C -0.082 176.757 176.870 -0.052 0.000 1.166 256 L CA 0.695 55.533 54.840 -0.005 0.000 0.880 256 L CB 0.132 42.164 42.059 -0.045 0.000 1.142 256 L HN 0.472 nan 8.230 nan 0.000 0.473 257 L N 4.227 125.377 121.223 -0.123 0.000 2.417 257 L HA 0.208 4.548 4.340 0.000 0.000 0.268 257 L C 0.992 177.809 176.870 -0.090 0.000 1.158 257 L CA -0.543 54.254 54.840 -0.073 0.000 0.819 257 L CB 0.542 42.565 42.059 -0.060 0.000 1.112 257 L HN 0.689 nan 8.230 nan 0.000 0.458 258 D N 0.019 120.387 120.400 -0.053 0.000 2.363 258 D HA -0.146 4.494 4.640 0.000 0.000 0.226 258 D C 0.953 177.223 176.300 -0.049 0.000 1.020 258 D CA 0.319 54.291 54.000 -0.047 0.000 0.892 258 D CB -0.328 40.456 40.800 -0.027 0.000 0.900 258 D HN 0.563 nan 8.370 nan 0.000 0.531 259 N N 0.299 118.966 118.700 -0.056 0.000 2.461 259 N HA -0.069 4.671 4.740 0.000 0.000 0.188 259 N C -0.031 175.437 175.510 -0.070 0.000 1.134 259 N CA -0.086 52.933 53.050 -0.052 0.000 0.878 259 N CB -0.266 38.195 38.487 -0.043 0.000 0.972 259 N HN -0.085 nan 8.380 nan 0.000 0.456 260 S N 1.253 116.890 115.700 -0.105 0.000 2.579 260 S HA 0.097 4.567 4.470 0.000 0.000 0.275 260 S C 0.941 175.493 174.600 -0.081 0.000 1.345 260 S CA -0.493 57.629 58.200 -0.130 0.000 1.031 260 S CB 0.708 63.775 63.200 -0.223 0.000 0.892 260 S HN 0.308 nan 8.310 nan 0.000 0.529 261 N N 0.212 118.875 118.700 -0.061 0.000 2.270 261 N HA -0.004 4.736 4.740 0.000 0.000 0.181 261 N C 0.208 175.704 175.510 -0.023 0.000 1.016 261 N CA 0.320 53.355 53.050 -0.024 0.000 0.870 261 N CB -0.180 38.314 38.487 0.011 0.000 0.979 261 N HN 0.436 nan 8.380 nan 0.000 0.431 262 L N 1.139 122.334 121.223 -0.047 0.000 2.367 262 L HA 0.348 4.688 4.340 0.000 0.000 0.275 262 L C 0.646 177.498 176.870 -0.030 0.000 1.129 262 L CA -0.324 54.492 54.840 -0.041 0.000 0.839 262 L CB 0.302 42.294 42.059 -0.111 0.000 1.133 262 L HN 0.047 nan 8.230 nan 0.000 0.453 263 G N 3.705 112.525 108.800 0.032 0.000 2.441 263 G HA2 0.105 4.065 3.960 0.000 0.000 0.243 263 G HA3 0.105 4.065 3.960 0.000 0.000 0.243 263 G C 0.471 175.431 174.900 0.100 0.000 1.281 263 G CA -0.418 44.718 45.100 0.061 0.000 0.854 263 G HN 0.871 nan 8.290 nan 0.000 0.560 264 K N 1.755 122.196 120.400 0.068 0.000 2.288 264 K HA -0.026 4.294 4.320 0.000 0.000 0.201 264 K C 2.772 179.423 176.600 0.084 0.000 1.048 264 K CA 0.899 57.244 56.287 0.096 0.000 0.956 264 K CB 0.058 32.576 32.500 0.030 0.000 0.746 264 K HN 0.520 nan 8.250 nan 0.000 0.461 265 A N 0.645 123.481 122.820 0.025 0.000 1.917 265 A HA -0.181 4.139 4.320 0.000 0.000 0.219 265 A C 1.052 178.408 177.584 -0.379 0.000 1.182 265 A CA 1.452 53.381 52.037 -0.180 0.000 0.633 265 A CB -0.417 18.499 19.000 -0.139 0.000 0.819 265 A HN 0.375 nan 8.150 nan 0.000 0.448 266 Y N -2.993 117.390 120.300 0.138 0.000 2.716 266 Y HA 0.211 4.761 4.550 0.000 0.000 0.260 266 Y C 0.009 176.054 175.900 0.242 0.000 1.141 266 Y CA -0.873 57.313 58.100 0.144 0.000 1.168 266 Y CB 0.312 38.819 38.460 0.079 0.000 1.189 266 Y HN 0.527 nan 8.280 nan 0.000 0.549 267 W N 3.083 124.485 121.300 0.169 0.000 2.311 267 W HA 0.460 5.120 4.660 0.000 0.000 0.317 267 W C -1.191 175.469 176.519 0.236 0.000 1.065 267 W CA -0.067 57.396 57.345 0.197 0.000 1.364 267 W CB 0.790 30.363 29.460 0.189 0.000 1.233 267 W HN 0.127 nan 8.180 nan 0.000 0.409 268 N N 3.773 122.322 118.700 -0.251 0.000 3.116 268 N HA 0.303 5.043 4.740 0.000 0.000 0.244 268 N C -1.400 173.866 175.510 -0.407 0.000 1.485 268 N CA -0.643 52.299 53.050 -0.179 0.000 0.884 268 N CB 0.816 39.363 38.487 0.100 0.000 1.415 268 N HN 0.087 nan 8.380 nan 0.000 0.524 269 F N 1.292 121.079 119.950 -0.272 0.000 2.553 269 F HA 0.242 4.769 4.527 0.000 0.000 0.356 269 F C 1.715 177.355 175.800 -0.266 0.000 1.142 269 F CA 0.138 57.921 58.000 -0.362 0.000 1.322 269 F CB 0.426 39.247 39.000 -0.299 0.000 1.126 269 F HN 0.242 nan 8.300 nan 0.000 0.599 270 R N 1.377 121.708 120.500 -0.281 0.000 2.491 270 R HA 0.339 4.679 4.340 0.000 0.000 0.283 270 R C -0.752 175.450 176.300 -0.162 0.000 1.072 270 R CA -0.031 55.773 56.100 -0.493 0.000 1.048 270 R CB 0.664 30.277 30.300 -1.146 0.000 0.983 270 R HN 0.625 nan 8.270 nan 0.000 0.450 271 S N 3.024 118.724 115.700 0.000 0.000 2.789 271 S HA 0.502 4.972 4.470 0.000 0.000 0.286 271 S C 0.118 174.776 174.600 0.097 0.000 1.153 271 S CA 0.320 58.536 58.200 0.026 0.000 1.084 271 S CB 0.897 64.132 63.200 0.059 0.000 1.036 271 S HN 1.108 nan 8.310 nan 0.000 0.484 272 G N 5.195 114.026 108.800 0.051 0.000 2.583 272 G HA2 -0.304 3.656 3.960 0.000 0.000 0.292 272 G HA3 -0.304 3.656 3.960 0.000 0.000 0.292 272 G C 0.293 175.356 174.900 0.270 0.000 1.203 272 G CA 0.410 45.577 45.100 0.111 0.000 0.987 272 G HN 0.667 nan 8.290 nan 0.000 0.554 273 N N 1.336 120.211 118.700 0.292 0.000 2.313 273 N HA 0.380 5.120 4.740 0.000 0.000 0.207 273 N C 0.520 176.228 175.510 0.330 0.000 1.141 273 N CA 1.065 54.340 53.050 0.375 0.000 0.830 273 N CB 0.683 39.268 38.487 0.164 0.000 1.008 273 N HN 0.660 nan 8.380 nan 0.000 0.481 274 S N -0.817 115.140 115.700 0.427 0.000 2.911 274 S HA 0.488 4.958 4.470 0.000 0.000 0.319 274 S C -0.968 173.919 174.600 0.478 0.000 1.154 274 S CA -0.679 57.719 58.200 0.329 0.000 0.857 274 S CB 0.790 64.110 63.200 0.200 0.000 1.279 274 S HN -0.009 nan 8.310 nan 0.000 0.593 275 N N 0.537 119.447 118.700 0.349 0.000 2.483 275 N HA 0.459 5.199 4.740 0.000 0.000 0.285 275 N C -0.404 175.215 175.510 0.182 0.000 1.210 275 N CA -0.341 52.890 53.050 0.302 0.000 0.931 275 N CB 1.178 39.830 38.487 0.275 0.000 1.220 275 N HN 0.622 nan 8.380 nan 0.000 0.542 276 V N -1.239 118.762 119.914 0.144 0.000 3.287 276 V HA 0.096 4.216 4.120 0.000 0.000 0.306 276 V C 1.531 177.681 176.094 0.095 0.000 1.103 276 V CA -0.169 62.194 62.300 0.105 0.000 1.159 276 V CB 0.636 32.522 31.823 0.104 0.000 1.036 276 V HN 0.730 nan 8.190 nan 0.000 0.487 277 S N 1.293 117.035 115.700 0.069 0.000 2.383 277 S HA -0.032 4.438 4.470 0.000 0.000 0.227 277 S C 1.013 175.638 174.600 0.042 0.000 1.026 277 S CA 1.132 59.364 58.200 0.053 0.000 0.981 277 S CB -0.469 62.756 63.200 0.041 0.000 0.818 277 S HN 1.279 nan 8.310 nan 0.000 0.472 278 T N -0.044 114.541 114.554 0.051 0.000 2.895 278 T HA 0.792 5.142 4.350 0.000 0.000 0.283 278 T C -0.240 174.499 174.700 0.065 0.000 1.014 278 T CA -0.507 61.618 62.100 0.043 0.000 1.037 278 T CB 1.603 70.496 68.868 0.040 0.000 1.006 278 T HN 0.294 nan 8.240 nan 0.000 0.468 279 A N 2.615 125.451 122.820 0.027 0.000 2.540 279 A HA 0.436 4.756 4.320 0.000 0.000 0.239 279 A C 0.187 177.800 177.584 0.047 0.000 1.061 279 A CA -0.562 51.475 52.037 -0.000 0.000 0.758 279 A CB -0.767 18.189 19.000 -0.074 0.000 0.991 279 A HN 0.977 nan 8.150 nan 0.000 0.502 280 Y N 0.448 120.803 120.300 0.093 0.000 2.379 280 Y HA 0.434 4.984 4.550 -0.000 0.000 0.337 280 Y C 0.855 176.834 175.900 0.132 0.000 1.238 280 Y CA -0.041 58.152 58.100 0.156 0.000 1.405 280 Y CB 0.598 39.216 38.460 0.263 0.000 1.310 280 Y HN 0.786 nan 8.280 nan 0.000 0.569 281 E N 0.664 121.037 120.200 0.287 0.000 2.465 281 E HA 0.270 4.620 4.350 0.000 0.000 0.209 281 E C -0.549 176.227 176.600 0.293 0.000 0.951 281 E CA -0.247 56.258 56.400 0.175 0.000 0.997 281 E CB 0.620 30.388 29.700 0.114 0.000 1.025 281 E HN 0.542 nan 8.360 nan 0.000 0.500 282 K N 0.413 121.078 120.400 0.443 0.000 2.482 282 K HA 0.592 4.912 4.320 0.000 0.000 0.251 282 K C -1.397 175.456 176.600 0.422 0.000 0.936 282 K CA -0.412 56.102 56.287 0.378 0.000 0.791 282 K CB 2.236 34.874 32.500 0.231 0.000 1.213 282 K HN 0.048 nan 8.250 nan 0.000 0.428 283 A N 4.101 127.122 122.820 0.334 0.000 2.709 283 A HA 0.256 4.576 4.320 0.000 0.000 0.241 283 A C 0.603 178.301 177.584 0.190 0.000 0.879 283 A CA -0.320 51.847 52.037 0.217 0.000 1.120 283 A CB -0.322 18.513 19.000 -0.274 0.000 1.226 283 A HN 0.762 nan 8.150 nan 0.000 0.468 284 I N -0.246 120.409 120.570 0.142 0.000 2.493 284 I HA -0.132 4.038 4.170 0.000 0.000 0.254 284 I C 2.468 178.558 176.117 -0.044 0.000 1.160 284 I CA 1.564 62.871 61.300 0.012 0.000 1.445 284 I CB -0.007 38.033 38.000 0.068 0.000 1.086 284 I HN 0.481 nan 8.210 nan 0.000 0.433 285 G N 0.214 109.016 108.800 0.005 0.000 2.625 285 G HA2 -0.170 3.790 3.960 0.000 0.000 0.214 285 G HA3 -0.170 3.790 3.960 0.000 0.000 0.214 285 G C 1.163 175.873 174.900 -0.317 0.000 1.132 285 G CA 0.244 45.255 45.100 -0.149 0.000 0.782 285 G HN 0.325 nan 8.290 nan 0.000 0.538 286 F N -0.134 119.744 119.950 -0.120 0.000 2.695 286 F HA 0.454 4.981 4.527 -0.000 0.000 0.303 286 F C 1.162 176.908 175.800 -0.091 0.000 1.091 286 F CA -0.295 57.639 58.000 -0.110 0.000 1.300 286 F CB 0.279 39.202 39.000 -0.130 0.000 1.071 286 F HN -0.064 nan 8.300 nan 0.000 0.578 287 M N 1.472 121.005 119.600 -0.113 0.000 2.288 287 M HA 0.289 4.769 4.480 0.000 0.000 0.334 287 M C -2.444 173.817 176.300 -0.064 0.000 1.150 287 M CA -2.600 52.487 55.300 -0.355 0.000 1.118 287 M CB 0.199 32.139 32.600 -1.100 0.000 1.501 287 M HN -0.263 nan 8.290 nan 0.000 0.462 288 P HA 0.071 nan 4.420 nan 0.000 0.276 288 P C -0.321 177.137 177.300 0.263 0.000 1.235 288 P CA -0.282 62.879 63.100 0.101 0.000 0.772 288 P CB 0.192 31.775 31.700 -0.194 0.000 0.871 289 N N 3.365 122.209 118.700 0.240 0.000 2.440 289 N HA -0.016 4.724 4.740 0.000 0.000 0.265 289 N C 0.950 176.528 175.510 0.113 0.000 1.239 289 N CA 0.220 53.331 53.050 0.100 0.000 0.909 289 N CB 0.379 38.820 38.487 -0.075 0.000 1.066 289 N HN 0.360 nan 8.380 nan 0.000 0.474 290 L N 3.836 125.163 121.223 0.173 0.000 2.291 290 L HA -0.105 4.235 4.340 0.000 0.000 0.214 290 L C 2.105 179.010 176.870 0.058 0.000 1.120 290 L CA 0.470 55.397 54.840 0.145 0.000 0.799 290 L CB 0.055 42.188 42.059 0.123 0.000 0.925 290 L HN 0.423 nan 8.230 nan 0.000 0.446 291 V N -0.394 119.522 119.914 0.003 0.000 2.346 291 V HA -0.168 3.952 4.120 0.000 0.000 0.244 291 V C 2.679 178.721 176.094 -0.086 0.000 1.037 291 V CA 1.577 63.861 62.300 -0.025 0.000 1.029 291 V CB -0.597 31.207 31.823 -0.032 0.000 0.663 291 V HN 0.438 nan 8.190 nan 0.000 0.454 292 A N -0.617 122.059 122.820 -0.240 0.000 1.883 292 A HA -0.154 4.166 4.320 0.000 0.000 0.217 292 A C 1.017 178.372 177.584 -0.380 0.000 1.186 292 A CA 1.654 53.391 52.037 -0.501 0.000 0.624 292 A CB -0.452 17.920 19.000 -1.047 0.000 0.822 292 A HN 0.625 nan 8.150 nan 0.000 0.444 293 Y N -0.153 120.204 120.300 0.095 0.000 2.748 293 Y HA 0.373 4.923 4.550 0.000 0.000 0.359 293 Y C -2.720 173.245 175.900 0.108 0.000 1.030 293 Y CA -4.016 54.157 58.100 0.123 0.000 1.169 293 Y CB 0.128 38.682 38.460 0.158 0.000 1.127 293 Y HN 0.150 nan 8.280 nan 0.000 0.644 294 P HA 0.082 nan 4.420 nan 0.000 0.274 294 P C 0.055 177.417 177.300 0.103 0.000 1.231 294 P CA -0.410 62.762 63.100 0.121 0.000 0.790 294 P CB 1.383 33.138 31.700 0.092 0.000 0.951 295 K N 2.086 122.523 120.400 0.063 0.000 2.336 295 K HA 0.158 4.478 4.320 0.000 0.000 0.262 295 K C -2.014 174.602 176.600 0.027 0.000 0.992 295 K CA -1.115 55.194 56.287 0.036 0.000 0.927 295 K CB -0.878 31.626 32.500 0.008 0.000 0.956 295 K HN 0.372 nan 8.250 nan 0.000 0.495 296 P HA -0.042 nan 4.420 nan 0.000 0.264 296 P C -0.316 176.982 177.300 -0.002 0.000 1.183 296 P CA 0.372 63.473 63.100 0.001 0.000 0.763 296 P CB 0.614 32.309 31.700 -0.009 0.000 0.807 297 S N 1.640 117.336 115.700 -0.007 0.000 2.843 297 S HA 0.348 4.819 4.470 0.000 0.000 0.301 297 S C 0.642 175.232 174.600 -0.017 0.000 1.206 297 S CA -0.626 57.569 58.200 -0.008 0.000 0.875 297 S CB 0.645 63.845 63.200 -0.000 0.000 1.248 297 S HN 0.155 nan 8.310 nan 0.000 0.555 298 N N 1.014 119.704 118.700 -0.015 0.000 2.409 298 N HA 0.194 4.934 4.740 0.000 0.000 0.179 298 N C 0.282 175.775 175.510 -0.028 0.000 1.032 298 N CA 0.447 53.485 53.050 -0.020 0.000 0.898 298 N CB -0.465 38.013 38.487 -0.014 0.000 0.971 298 N HN 0.533 nan 8.380 nan 0.000 0.441 299 S N 0.845 116.531 115.700 -0.023 0.000 2.576 299 S HA -0.002 4.468 4.470 0.000 0.000 0.272 299 S C 0.516 175.067 174.600 -0.082 0.000 1.352 299 S CA -0.358 57.823 58.200 -0.031 0.000 1.021 299 S CB 0.975 64.174 63.200 -0.000 0.000 0.887 299 S HN 0.171 nan 8.310 nan 0.000 0.542 300 K N 1.921 122.237 120.400 -0.141 0.000 2.472 300 K HA -0.040 4.280 4.320 0.000 0.000 0.280 300 K C 0.071 176.439 176.600 -0.387 0.000 1.028 300 K CA 0.148 56.257 56.287 -0.298 0.000 1.045 300 K CB 0.337 32.562 32.500 -0.458 0.000 0.902 300 K HN 0.260 nan 8.250 nan 0.000 0.478 301 K N 4.497 124.721 120.400 -0.292 0.000 2.297 301 K HA 0.081 4.401 4.320 0.000 0.000 0.286 301 K C -1.217 175.230 176.600 -0.255 0.000 1.053 301 K CA -0.027 56.150 56.287 -0.183 0.000 0.940 301 K CB 0.326 32.773 32.500 -0.087 0.000 1.019 301 K HN 0.407 nan 8.250 nan 0.000 0.475 302 Y N 0.370 120.699 120.300 0.048 0.000 2.496 302 Y HA 0.314 4.864 4.550 0.000 0.000 0.331 302 Y C 1.093 177.034 175.900 0.070 0.000 1.140 302 Y CA -0.497 57.637 58.100 0.057 0.000 1.166 302 Y CB 1.805 40.304 38.460 0.064 0.000 1.249 302 Y HN 0.666 nan 8.280 nan 0.000 0.479 303 A N 1.710 124.689 122.820 0.266 0.000 2.206 303 A HA -0.037 4.283 4.320 0.000 0.000 0.211 303 A C 1.900 179.591 177.584 0.177 0.000 1.158 303 A CA 0.537 52.678 52.037 0.173 0.000 0.761 303 A CB -0.639 18.452 19.000 0.153 0.000 0.801 303 A HN 0.852 nan 8.150 nan 0.000 0.473 304 R N 0.452 121.087 120.500 0.226 0.000 2.280 304 R HA -0.089 4.251 4.340 0.000 0.000 0.207 304 R C 0.437 176.945 176.300 0.347 0.000 1.043 304 R CA 1.272 57.522 56.100 0.250 0.000 1.006 304 R CB -0.534 29.896 30.300 0.218 0.000 0.885 304 R HN 0.424 nan 8.270 nan 0.000 0.467 305 D N 0.886 121.471 120.400 0.309 0.000 2.336 305 D HA 0.032 4.672 4.640 0.000 0.000 0.229 305 D C 0.347 176.608 176.300 -0.066 0.000 1.061 305 D CA 0.098 54.228 54.000 0.217 0.000 0.875 305 D CB -0.046 40.901 40.800 0.246 0.000 0.904 305 D HN 0.337 nan 8.370 nan 0.000 0.525 306 I N 0.136 120.666 120.570 -0.066 0.000 2.530 306 I HA 0.325 4.495 4.170 0.000 0.000 0.297 306 I C -0.700 175.314 176.117 -0.171 0.000 1.011 306 I CA -1.258 59.881 61.300 -0.268 0.000 1.107 306 I CB 2.592 40.442 38.000 -0.250 0.000 1.285 306 I HN -0.297 nan 8.210 nan 0.000 0.436 307 V N 5.918 125.638 119.914 -0.323 0.000 2.487 307 V HA 0.372 4.492 4.120 0.000 0.000 0.298 307 V C -0.947 174.974 176.094 -0.288 0.000 1.028 307 V CA -0.732 61.486 62.300 -0.137 0.000 0.860 307 V CB 1.534 33.339 31.823 -0.029 0.000 0.991 307 V HN 0.421 nan 8.190 nan 0.000 0.427 308 Y N 2.160 122.421 120.300 -0.065 0.000 2.334 308 Y HA 0.764 5.315 4.550 0.000 0.000 0.328 308 Y C 0.824 176.611 175.900 -0.188 0.000 1.130 308 Y CA 0.162 58.177 58.100 -0.141 0.000 1.163 308 Y CB 2.210 40.609 38.460 -0.103 0.000 1.207 308 Y HN 0.780 nan 8.280 nan 0.000 0.471 309 G N 0.523 109.142 108.800 -0.302 0.000 2.695 309 G HA2 0.563 4.523 3.960 0.000 0.000 0.290 309 G HA3 0.563 4.523 3.960 0.000 0.000 0.290 309 G C -1.585 173.011 174.900 -0.506 0.000 1.410 309 G CA -0.867 43.776 45.100 -0.761 0.000 0.844 309 G HN 0.376 nan 8.290 nan 0.000 0.478 310 T N 0.645 114.949 114.554 -0.417 0.000 2.807 310 T HA 0.582 4.932 4.350 0.000 0.000 0.279 310 T C -0.187 174.309 174.700 -0.340 0.000 0.993 310 T CA -0.146 61.761 62.100 -0.322 0.000 0.970 310 T CB 1.200 69.932 68.868 -0.228 0.000 0.950 310 T HN 0.725 nan 8.240 nan 0.000 0.441 311 I N -0.541 119.806 120.570 -0.372 0.000 3.133 311 I HA 0.761 4.931 4.170 0.000 0.000 0.311 311 I C -1.494 174.265 176.117 -0.597 0.000 1.072 311 I CA -1.759 59.391 61.300 -0.249 0.000 1.015 311 I CB 0.891 38.888 38.000 -0.005 0.000 1.233 311 I HN 0.498 nan 8.210 nan 0.000 0.473 312 Y N 2.000 122.271 120.300 -0.048 0.000 2.338 312 Y HA 0.615 5.165 4.550 0.000 0.000 0.333 312 Y C -0.588 175.199 175.900 -0.188 0.000 0.968 312 Y CA -0.758 57.285 58.100 -0.094 0.000 1.123 312 Y CB 1.695 40.127 38.460 -0.047 0.000 1.165 312 Y HN 0.389 nan 8.280 nan 0.000 0.452 313 L N 3.385 124.469 121.223 -0.233 0.000 2.410 313 L HA 0.274 4.614 4.340 0.000 0.000 0.273 313 L C 1.235 177.970 176.870 -0.225 0.000 1.152 313 L CA 0.401 55.011 54.840 -0.384 0.000 0.855 313 L CB 0.257 41.916 42.059 -0.667 0.000 1.129 313 L HN 1.080 nan 8.230 nan 0.000 0.463 314 G N 2.316 111.005 108.800 -0.185 0.000 2.168 314 G HA2 -0.237 3.723 3.960 0.000 0.000 0.257 314 G HA3 -0.237 3.723 3.960 0.000 0.000 0.257 314 G C 0.952 175.815 174.900 -0.062 0.000 0.997 314 G CA 0.517 45.548 45.100 -0.116 0.000 0.708 314 G HN 1.421 nan 8.290 nan 0.000 0.520 315 G N -1.182 107.601 108.800 -0.028 0.000 2.166 315 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 315 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 315 G C 0.331 175.224 174.900 -0.013 0.000 0.986 315 G CA 1.247 46.349 45.100 0.004 0.000 0.683 315 G HN 1.029 nan 8.290 nan 0.000 0.527 316 K N 0.539 120.934 120.400 -0.008 0.000 2.227 316 K HA 0.331 4.651 4.320 0.000 0.000 0.280 316 K C -1.369 175.231 176.600 0.001 0.000 1.041 316 K CA -1.582 54.693 56.287 -0.020 0.000 0.905 316 K CB 2.079 34.564 32.500 -0.026 0.000 1.068 316 K HN -0.009 nan 8.250 nan 0.000 0.470 317 P HA -0.157 nan 4.420 nan 0.000 0.226 317 P C 0.136 177.441 177.300 0.008 0.000 1.153 317 P CA 1.160 64.104 63.100 -0.260 0.000 0.777 317 P CB 0.179 31.733 31.700 -0.244 0.000 0.794 318 D N -1.114 119.335 120.400 0.083 0.000 2.358 318 D HA -0.022 4.618 4.640 0.000 0.000 0.224 318 D C 0.445 176.878 176.300 0.222 0.000 1.123 318 D CA 0.040 54.128 54.000 0.147 0.000 0.833 318 D CB -0.429 40.426 40.800 0.092 0.000 0.946 318 D HN 0.193 nan 8.370 nan 0.000 0.505 319 Q N 1.393 121.337 119.800 0.240 0.000 2.628 319 Q HA 0.252 4.592 4.340 0.000 0.000 0.397 319 Q C -2.489 173.585 176.000 0.123 0.000 0.916 319 Q CA -1.655 54.237 55.803 0.148 0.000 1.071 319 Q CB 1.688 30.319 28.738 -0.179 0.000 1.367 319 Q HN 0.250 nan 8.270 nan 0.000 0.404 320 P HA 0.181 nan 4.420 nan 0.000 0.271 320 P C -0.841 176.441 177.300 -0.030 0.000 1.218 320 P CA 0.138 63.112 63.100 -0.209 0.000 0.780 320 P CB 1.344 32.994 31.700 -0.082 0.000 0.901 321 A N 2.697 125.427 122.820 -0.150 0.000 2.475 321 A HA 0.541 4.861 4.320 0.000 0.000 0.301 321 A C -0.879 176.714 177.584 0.015 0.000 1.059 321 A CA -0.722 51.375 52.037 0.100 0.000 0.710 321 A CB 1.429 20.554 19.000 0.209 0.000 1.288 321 A HN 0.290 nan 8.150 nan 0.000 0.408 322 V N 2.508 122.475 119.914 0.089 0.000 2.465 322 V HA 0.345 4.465 4.120 0.000 0.000 0.279 322 V C 0.014 176.063 176.094 -0.075 0.000 1.045 322 V CA -0.138 62.156 62.300 -0.010 0.000 0.938 322 V CB 1.249 33.094 31.823 0.035 0.000 0.986 322 V HN 0.718 nan 8.190 nan 0.000 0.467 323 I N 5.622 126.050 120.570 -0.236 0.000 2.330 323 I HA 0.466 4.636 4.170 0.000 0.000 0.289 323 I C -0.069 175.786 176.117 -0.437 0.000 1.001 323 I CA -0.457 60.555 61.300 -0.480 0.000 1.193 323 I CB 0.628 38.325 38.000 -0.505 0.000 1.345 323 I HN 0.621 nan 8.210 nan 0.000 0.461 324 K N 6.192 126.296 120.400 -0.494 0.000 2.293 324 K HA 0.445 4.766 4.320 0.000 0.000 0.267 324 K C -1.133 175.107 176.600 -0.601 0.000 1.010 324 K CA -0.396 55.511 56.287 -0.633 0.000 0.875 324 K CB 1.203 33.331 32.500 -0.621 0.000 1.106 324 K HN 0.580 nan 8.250 nan 0.000 0.450 325 T N 2.970 117.122 114.554 -0.671 0.000 2.771 325 T HA 0.310 4.660 4.350 0.000 0.000 0.281 325 T C -0.793 173.302 174.700 -1.007 0.000 0.982 325 T CA -0.458 61.151 62.100 -0.819 0.000 0.978 325 T CB 1.526 69.858 68.868 -0.892 0.000 0.930 325 T HN 0.499 nan 8.240 nan 0.000 0.447 326 T N 3.414 117.368 114.554 -0.999 0.000 2.861 326 T HA 0.594 4.944 4.350 0.000 0.000 0.287 326 T C -0.874 173.282 174.700 -0.907 0.000 1.003 326 T CA -0.562 61.022 62.100 -0.860 0.000 0.977 326 T CB 0.576 69.151 68.868 -0.489 0.000 0.996 326 T HN 0.309 nan 8.240 nan 0.000 0.448 327 F N 2.055 121.785 119.950 -0.366 0.000 2.420 327 F HA 0.407 4.935 4.527 0.000 0.000 0.342 327 F C 1.267 176.999 175.800 -0.113 0.000 1.113 327 F CA -1.288 56.515 58.000 -0.329 0.000 1.059 327 F CB 0.336 38.960 39.000 -0.627 0.000 1.128 327 F HN 0.714 nan 8.300 nan 0.000 0.475 328 N N 1.253 120.038 118.700 0.142 0.000 2.725 328 N HA -0.216 4.524 4.740 0.000 0.000 0.249 328 N C 0.577 176.128 175.510 0.069 0.000 1.103 328 N CA 0.246 53.384 53.050 0.147 0.000 0.707 328 N CB -0.422 38.199 38.487 0.223 0.000 1.043 328 N HN 0.606 nan 8.380 nan 0.000 0.553 329 Q N -0.114 119.690 119.800 0.006 0.000 2.319 329 Q HA 0.113 4.454 4.340 0.000 0.000 0.209 329 Q C 0.206 176.189 176.000 -0.030 0.000 0.884 329 Q CA 0.585 56.377 55.803 -0.018 0.000 0.938 329 Q CB 0.552 29.258 28.738 -0.053 0.000 1.098 329 Q HN 0.425 nan 8.270 nan 0.000 0.517 330 E N 1.744 121.927 120.200 -0.029 0.000 2.349 330 E HA 0.185 4.535 4.350 0.000 0.000 0.262 330 E C 0.309 176.899 176.600 -0.017 0.000 1.088 330 E CA 0.081 56.462 56.400 -0.031 0.000 0.899 330 E CB 1.018 30.694 29.700 -0.040 0.000 1.044 330 E HN 0.100 nan 8.360 nan 0.000 0.420 331 T N -3.466 111.075 114.554 -0.020 0.000 2.948 331 T HA 0.578 4.928 4.350 0.000 0.000 0.285 331 T C 0.774 175.464 174.700 -0.016 0.000 1.019 331 T CA -0.405 61.685 62.100 -0.016 0.000 1.013 331 T CB 1.487 70.344 68.868 -0.017 0.000 1.117 331 T HN 0.601 nan 8.240 nan 0.000 0.533 332 G N 0.052 108.844 108.800 -0.013 0.000 2.272 332 G HA2 -0.054 3.906 3.960 0.000 0.000 0.280 332 G HA3 -0.054 3.906 3.960 0.000 0.000 0.280 332 G C 0.262 175.159 174.900 -0.004 0.000 1.067 332 G CA 0.008 45.102 45.100 -0.010 0.000 0.902 332 G HN 2.026 nan 8.290 nan 0.000 0.500 333 C N -3.397 115.902 119.300 -0.001 0.000 3.303 333 C HA 0.770 5.230 4.460 0.000 0.000 0.340 333 C C 0.827 175.807 174.990 -0.016 0.000 1.274 333 C CA -0.217 58.812 59.018 0.020 0.000 1.234 333 C CB 1.578 29.344 27.740 0.044 0.000 1.532 333 C HN 0.353 nan 8.230 nan 0.000 0.483 334 E N -0.064 120.120 120.200 -0.027 0.000 2.086 334 E HA 0.234 4.584 4.350 0.000 0.000 0.190 334 E C -0.295 176.006 176.600 -0.498 0.000 0.975 334 E CA 1.434 57.667 56.400 -0.279 0.000 0.813 334 E CB 0.088 29.607 29.700 -0.302 0.000 0.768 334 E HN 0.711 nan 8.360 nan 0.000 0.457 335 Y N -1.286 119.133 120.300 0.197 0.000 2.581 335 Y HA 0.536 5.086 4.550 0.000 0.000 0.345 335 Y C -0.434 175.648 175.900 0.304 0.000 1.036 335 Y CA -1.000 57.238 58.100 0.230 0.000 1.042 335 Y CB 2.236 40.827 38.460 0.219 0.000 1.289 335 Y HN -0.113 nan 8.280 nan 0.000 0.471 336 S N 0.931 116.876 115.700 0.409 0.000 2.556 336 S HA 0.841 5.311 4.470 0.000 0.000 0.271 336 S C -1.578 173.140 174.600 0.197 0.000 1.135 336 S CA -0.780 57.582 58.200 0.271 0.000 0.858 336 S CB 1.539 64.782 63.200 0.072 0.000 1.114 336 S HN 0.564 nan 8.310 nan 0.000 0.468 337 I N 2.291 122.920 120.570 0.100 0.000 2.468 337 I HA 0.483 4.653 4.170 0.000 0.000 0.285 337 I C -0.371 175.480 176.117 -0.443 0.000 1.039 337 I CA -0.452 60.742 61.300 -0.177 0.000 1.074 337 I CB 2.342 40.306 38.000 -0.061 0.000 1.228 337 I HN 0.930 nan 8.210 nan 0.000 0.436 338 T N 2.485 116.665 114.554 -0.623 0.000 2.841 338 T HA 0.670 5.020 4.350 0.000 0.000 0.283 338 T C -0.895 173.355 174.700 -0.750 0.000 1.000 338 T CA -0.548 61.225 62.100 -0.544 0.000 0.977 338 T CB 1.292 69.974 68.868 -0.310 0.000 0.979 338 T HN 0.148 nan 8.240 nan 0.000 0.446 339 F N 2.572 122.399 119.950 -0.204 0.000 2.375 339 F HA 0.493 5.020 4.527 0.000 0.000 0.361 339 F C 0.394 175.978 175.800 -0.361 0.000 1.117 339 F CA -1.091 56.712 58.000 -0.327 0.000 1.037 339 F CB 1.434 40.340 39.000 -0.157 0.000 1.192 339 F HN 0.678 nan 8.300 nan 0.000 0.452 340 N N 2.926 121.415 118.700 -0.351 0.000 2.419 340 N HA 0.518 5.258 4.740 0.000 0.000 0.277 340 N C -1.571 173.617 175.510 -0.536 0.000 1.006 340 N CA -0.262 52.584 53.050 -0.340 0.000 0.923 340 N CB 0.664 38.988 38.487 -0.272 0.000 1.140 340 N HN 0.266 nan 8.380 nan 0.000 0.488 341 F N 1.930 121.602 119.950 -0.465 0.000 2.436 341 F HA 0.514 5.041 4.527 0.000 0.000 0.340 341 F C 0.515 176.142 175.800 -0.289 0.000 1.113 341 F CA -0.394 57.356 58.000 -0.417 0.000 1.022 341 F CB 1.667 40.164 39.000 -0.838 0.000 1.128 341 F HN 0.482 nan 8.300 nan 0.000 0.466 342 S N 2.104 117.910 115.700 0.177 0.000 2.607 342 S HA 0.838 5.308 4.470 0.000 0.000 0.273 342 S C -1.727 173.117 174.600 0.407 0.000 1.148 342 S CA -0.942 57.317 58.200 0.099 0.000 0.833 342 S CB 1.909 65.044 63.200 -0.107 0.000 1.130 342 S HN 0.762 nan 8.310 nan 0.000 0.470 343 W N -0.233 121.136 121.300 0.116 0.000 3.213 343 W HA 0.694 5.354 4.660 0.000 0.000 0.318 343 W C 0.061 176.596 176.519 0.027 0.000 1.248 343 W CA -0.288 57.127 57.345 0.117 0.000 1.187 343 W CB 0.810 30.445 29.460 0.290 0.000 1.403 343 W HN 0.781 nan 8.180 nan 0.000 0.556 344 S N -0.432 115.338 115.700 0.117 0.000 2.505 344 S HA 0.272 4.742 4.470 0.000 0.000 0.216 344 S C 0.326 174.898 174.600 -0.046 0.000 1.018 344 S CA -0.314 57.875 58.200 -0.018 0.000 0.911 344 S CB -0.023 63.165 63.200 -0.020 0.000 0.818 344 S HN 0.432 nan 8.310 nan 0.000 0.497 345 K N 1.981 122.317 120.400 -0.107 0.000 2.168 345 K HA 0.317 4.637 4.320 0.000 0.000 0.258 345 K C -0.664 175.749 176.600 -0.312 0.000 1.010 345 K CA 0.015 56.110 56.287 -0.319 0.000 0.929 345 K CB 0.438 32.551 32.500 -0.644 0.000 0.998 345 K HN 0.030 nan 8.250 nan 0.000 0.479 346 T N 2.998 117.423 114.554 -0.214 0.000 3.162 346 T HA 0.162 4.512 4.350 0.000 0.000 0.316 346 T C -0.717 173.963 174.700 -0.032 0.000 1.182 346 T CA -0.312 61.752 62.100 -0.060 0.000 1.015 346 T CB -0.470 68.394 68.868 -0.008 0.000 1.089 346 T HN 0.205 nan 8.240 nan 0.000 0.646 347 Y N 2.099 122.497 120.300 0.163 0.000 2.319 347 Y HA 0.309 4.859 4.550 0.000 0.000 0.328 347 Y C 0.896 176.833 175.900 0.061 0.000 1.133 347 Y CA -1.463 56.681 58.100 0.073 0.000 1.265 347 Y CB 0.609 39.065 38.460 -0.008 0.000 1.218 347 Y HN 0.513 nan 8.280 nan 0.000 0.508 348 E N 3.913 124.237 120.200 0.207 0.000 2.101 348 E HA 0.260 4.611 4.350 0.000 0.000 0.260 348 E C -0.797 175.838 176.600 0.058 0.000 0.897 348 E CA -0.430 56.036 56.400 0.110 0.000 0.744 348 E CB -0.036 29.712 29.700 0.079 0.000 1.140 348 E HN 0.647 nan 8.360 nan 0.000 0.419 349 N N 2.289 121.008 118.700 0.031 0.000 2.746 349 N HA -0.132 4.608 4.740 0.000 0.000 0.250 349 N C -1.342 174.124 175.510 -0.075 0.000 1.055 349 N CA 0.764 53.798 53.050 -0.027 0.000 0.699 349 N CB -1.255 37.215 38.487 -0.027 0.000 0.919 349 N HN 0.218 nan 8.380 nan 0.000 0.548 350 V N 0.402 120.255 119.914 -0.103 0.000 2.370 350 V HA 0.202 4.322 4.120 0.000 0.000 0.283 350 V C 0.815 176.768 176.094 -0.235 0.000 1.023 350 V CA -0.746 61.423 62.300 -0.219 0.000 0.857 350 V CB 2.001 33.576 31.823 -0.413 0.000 0.985 350 V HN 0.211 nan 8.190 nan 0.000 0.443 351 E N 3.545 123.612 120.200 -0.222 0.000 2.316 351 E HA 0.140 4.491 4.350 0.000 0.000 0.275 351 E C -0.845 175.659 176.600 -0.159 0.000 1.029 351 E CA -0.482 55.809 56.400 -0.182 0.000 0.871 351 E CB 0.608 30.221 29.700 -0.145 0.000 1.022 351 E HN 0.569 nan 8.360 nan 0.000 0.418 352 F N 4.922 124.775 119.950 -0.162 0.000 2.566 352 F HA 0.096 4.623 4.527 0.000 0.000 0.349 352 F C -0.359 175.383 175.800 -0.097 0.000 1.245 352 F CA -0.082 57.824 58.000 -0.156 0.000 1.169 352 F CB 0.068 39.001 39.000 -0.113 0.000 1.470 352 F HN 0.396 nan 8.300 nan 0.000 0.634 353 E N 1.818 121.926 120.200 -0.152 0.000 2.308 353 E HA 0.492 4.842 4.350 0.000 0.000 0.275 353 E C -0.945 175.551 176.600 -0.172 0.000 0.890 353 E CA -0.984 55.372 56.400 -0.073 0.000 0.754 353 E CB 1.467 31.156 29.700 -0.019 0.000 1.207 353 E HN 0.214 nan 8.360 nan 0.000 0.426 354 T N -0.255 114.242 114.554 -0.095 0.000 2.932 354 T HA 0.673 5.023 4.350 0.000 0.000 0.289 354 T C 0.471 175.176 174.700 0.009 0.000 1.039 354 T CA -0.258 61.790 62.100 -0.086 0.000 1.024 354 T CB 1.249 70.107 68.868 -0.016 0.000 1.090 354 T HN 0.737 nan 8.240 nan 0.000 0.496 355 T N 0.656 115.240 114.554 0.049 0.000 2.701 355 T HA 0.413 4.763 4.350 0.000 0.000 0.303 355 T C 0.370 175.161 174.700 0.152 0.000 1.030 355 T CA -0.672 61.493 62.100 0.109 0.000 1.010 355 T CB 0.063 69.033 68.868 0.170 0.000 1.007 355 T HN 0.658 nan 8.240 nan 0.000 0.532 356 S N 0.413 116.217 115.700 0.173 0.000 2.617 356 S HA 0.657 5.127 4.470 0.000 0.000 0.283 356 S C -1.067 173.726 174.600 0.323 0.000 1.189 356 S CA -0.653 57.675 58.200 0.212 0.000 1.036 356 S CB 0.546 63.837 63.200 0.153 0.000 1.014 356 S HN 0.630 nan 8.310 nan 0.000 0.522 357 F N 1.362 121.414 119.950 0.170 0.000 2.565 357 F HA 0.552 5.079 4.527 0.000 0.000 0.313 357 F C -0.473 175.484 175.800 0.262 0.000 1.091 357 F CA -0.348 57.779 58.000 0.211 0.000 0.915 357 F CB 1.659 40.789 39.000 0.217 0.000 1.208 357 F HN 0.431 nan 8.300 nan 0.000 0.453 358 T N 6.936 121.211 114.554 -0.465 0.000 2.823 358 T HA 0.689 5.039 4.350 0.000 0.000 0.279 358 T C -1.077 173.240 174.700 -0.638 0.000 0.998 358 T CA -0.196 61.654 62.100 -0.417 0.000 0.994 358 T CB 0.965 69.720 68.868 -0.188 0.000 0.960 358 T HN 0.486 nan 8.240 nan 0.000 0.448 359 F N -0.285 119.420 119.950 -0.407 0.000 2.754 359 F HA 0.892 5.420 4.527 0.000 0.000 0.320 359 F C -0.414 175.391 175.800 0.007 0.000 1.156 359 F CA -1.316 56.574 58.000 -0.184 0.000 0.950 359 F CB 1.036 40.019 39.000 -0.029 0.000 1.388 359 F HN 0.551 nan 8.300 nan 0.000 0.485 360 S N -0.214 115.635 115.700 0.249 0.000 2.618 360 S HA 0.877 5.347 4.470 0.000 0.000 0.277 360 S C -1.653 173.141 174.600 0.323 0.000 1.138 360 S CA -0.555 57.691 58.200 0.077 0.000 0.844 360 S CB 2.166 65.350 63.200 -0.027 0.000 1.127 360 S HN 1.529 nan 8.310 nan 0.000 0.474 361 Y N -1.280 119.051 120.300 0.053 0.000 2.625 361 Y HA 0.738 5.288 4.550 0.000 0.000 0.338 361 Y C -1.194 174.702 175.900 -0.008 0.000 1.123 361 Y CA -1.680 56.407 58.100 -0.022 0.000 1.046 361 Y CB 0.551 38.685 38.460 -0.543 0.000 1.299 361 Y HN 0.683 nan 8.280 nan 0.000 0.464 362 I N 3.058 123.798 120.570 0.283 0.000 2.471 362 I HA 0.445 4.615 4.170 0.000 0.000 0.286 362 I C 0.516 176.699 176.117 0.110 0.000 1.079 362 I CA -0.253 61.095 61.300 0.080 0.000 1.398 362 I CB 0.739 38.705 38.000 -0.056 0.000 1.403 362 I HN 0.806 nan 8.210 nan 0.000 0.530 363 A N 4.942 127.735 122.820 -0.045 0.000 2.340 363 A HA 0.199 4.519 4.320 0.000 0.000 0.268 363 A C 0.962 178.525 177.584 -0.035 0.000 1.100 363 A CA -0.440 51.568 52.037 -0.050 0.000 0.803 363 A CB 0.954 19.843 19.000 -0.186 0.000 1.043 363 A HN 0.771 nan 8.150 nan 0.000 0.488 364 Q N 0.585 120.370 119.800 -0.026 0.000 2.096 364 Q HA -0.146 4.195 4.340 0.000 0.000 0.204 364 Q C 0.536 176.526 176.000 -0.017 0.000 0.982 364 Q CA 2.460 58.263 55.803 -0.000 0.000 0.850 364 Q CB -0.081 28.646 28.738 -0.020 0.000 0.901 364 Q HN 0.888 nan 8.270 nan 0.000 0.422 365 E N 0.000 120.167 120.200 -0.055 0.000 2.725 365 E HA 0.000 4.350 4.350 0.000 0.000 0.291 365 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 365 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 365 E HN 0.000 nan 8.360 nan 0.000 0.440