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 2wbw_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 0.000 176.413 176.300 0.189 0.000 0.893 184 R CA 0.000 56.139 56.100 0.065 0.000 0.921 184 R CB 0.000 30.334 30.300 0.057 0.000 0.687 185 T N 2.081 116.642 114.554 0.011 0.000 2.812 185 T HA 0.454 4.801 4.350 -0.005 0.000 0.282 185 T C -1.314 173.163 174.700 -0.371 0.000 0.990 185 T CA -0.532 61.480 62.100 -0.147 0.000 0.960 185 T CB 1.129 69.769 68.868 -0.380 0.000 0.948 185 T HN 0.248 nan 8.240 nan 0.000 0.438 186 L N 6.332 127.206 121.223 -0.581 0.000 2.296 186 L HA 0.884 5.221 4.340 -0.005 0.000 0.286 186 L C -1.412 175.081 176.870 -0.629 0.000 1.023 186 L CA -0.266 53.933 54.840 -1.068 0.000 0.812 186 L CB 0.494 41.513 42.059 -1.734 0.000 1.223 186 L HN 0.780 nan 8.230 nan 0.000 0.421 187 W N 2.695 123.535 121.300 -0.766 0.000 2.988 187 W HA 0.508 5.166 4.660 -0.003 0.000 0.355 187 W C -0.102 176.409 176.519 -0.014 0.000 1.233 187 W CA -0.553 56.630 57.345 -0.270 0.000 1.176 187 W CB 0.175 29.598 29.460 -0.062 0.000 1.477 187 W HN 0.509 nan 8.180 nan 0.000 0.582 188 T N -1.309 113.469 114.554 0.373 0.000 3.107 188 T HA 0.325 4.672 4.350 -0.005 0.000 0.249 188 T C 0.772 175.372 174.700 -0.168 0.000 1.096 188 T CA 0.917 63.173 62.100 0.259 0.000 1.012 188 T CB -1.165 67.857 68.868 0.257 0.000 0.977 188 T HN 1.660 nan 8.240 nan 0.000 0.527 189 T N -0.637 113.355 114.554 -0.936 0.000 0.541 189 T HA -0.087 4.260 4.350 -0.005 0.000 0.774 189 T C -2.563 171.578 174.700 -0.931 0.000 0.992 189 T CA -0.026 61.232 62.100 -1.403 0.000 4.077 189 T CB -1.596 66.958 68.868 -0.522 0.000 2.303 189 T HN 0.208 nan 8.240 nan 0.000 0.398 190 P HA 0.234 nan 4.420 nan 0.000 0.255 190 P C 0.279 177.449 177.300 -0.217 0.000 1.248 190 P CA 1.241 64.096 63.100 -0.409 0.000 0.807 190 P CB -0.047 31.473 31.700 -0.299 0.000 1.150 191 D N -2.072 118.196 120.400 -0.220 0.000 2.992 191 D HA 0.031 4.668 4.640 -0.005 0.000 0.372 191 D C -0.376 175.837 176.300 -0.145 0.000 1.374 191 D CA -0.345 53.571 54.000 -0.140 0.000 0.769 191 D CB -0.738 39.996 40.800 -0.110 0.000 1.215 191 D HN -0.256 nan 8.370 nan 0.000 0.473 192 T N 0.715 115.184 114.554 -0.143 0.000 2.937 192 T HA 0.210 4.557 4.350 -0.005 0.000 0.316 192 T C 0.770 175.394 174.700 -0.126 0.000 1.079 192 T CA 0.326 62.344 62.100 -0.137 0.000 1.131 192 T CB 0.524 69.350 68.868 -0.070 0.000 1.000 192 T HN 0.413 nan 8.240 nan 0.000 0.549 193 S N 4.827 120.429 115.700 -0.164 0.000 2.608 193 S HA 0.356 4.823 4.470 -0.005 0.000 0.261 193 S C -2.642 171.907 174.600 -0.084 0.000 1.314 193 S CA -1.277 56.846 58.200 -0.129 0.000 0.992 193 S CB 0.020 63.124 63.200 -0.159 0.000 0.935 193 S HN 0.543 nan 8.310 nan 0.000 0.564 194 P HA 0.112 nan 4.420 nan 0.000 0.261 194 P C -0.130 177.155 177.300 -0.026 0.000 1.183 194 P CA 0.286 63.356 63.100 -0.050 0.000 0.761 194 P CB 0.071 31.736 31.700 -0.058 0.000 0.785 195 N N 1.427 120.122 118.700 -0.007 0.000 2.167 195 N HA 0.093 4.830 4.740 -0.005 0.000 0.234 195 N C -1.058 174.462 175.510 0.018 0.000 1.312 195 N CA -0.116 52.949 53.050 0.025 0.000 0.861 195 N CB -0.255 38.268 38.487 0.060 0.000 1.217 195 N HN 0.259 nan 8.380 nan 0.000 0.504 196 C N 0.279 119.579 119.300 -0.001 0.000 2.783 196 C HA 0.768 5.225 4.460 -0.005 0.000 0.312 196 C C -1.140 173.842 174.990 -0.014 0.000 1.182 196 C CA 0.009 59.026 59.018 -0.002 0.000 1.432 196 C CB 1.114 28.857 27.740 0.005 0.000 1.933 196 C HN 0.369 nan 8.230 nan 0.000 0.473 197 T N 5.992 120.541 114.554 -0.008 0.000 2.864 197 T HA 0.456 4.803 4.350 -0.005 0.000 0.299 197 T C 0.607 175.309 174.700 0.003 0.000 1.011 197 T CA -0.193 61.900 62.100 -0.011 0.000 0.975 197 T CB 0.871 69.732 68.868 -0.010 0.000 0.962 197 T HN 0.586 nan 8.240 nan 0.000 0.448 198 I N 1.346 121.918 120.570 0.004 0.000 3.341 198 I HA 0.282 4.449 4.170 -0.005 0.000 0.243 198 I C 2.347 178.512 176.117 0.080 0.000 1.094 198 I CA 0.012 61.335 61.300 0.038 0.000 1.507 198 I CB -0.225 37.765 38.000 -0.017 0.000 1.441 198 I HN 0.613 nan 8.210 nan 0.000 0.465 199 A N 0.078 122.942 122.820 0.073 0.000 2.063 199 A HA 0.163 4.481 4.320 -0.005 0.000 0.211 199 A C 0.749 178.313 177.584 -0.034 0.000 1.177 199 A CA 0.369 52.414 52.037 0.013 0.000 0.759 199 A CB -0.002 18.917 19.000 -0.135 0.000 0.857 199 A HN 0.587 nan 8.150 nan 0.000 0.468 200 Q N -0.815 118.961 119.800 -0.041 0.000 2.534 200 Q HA 0.368 4.705 4.340 -0.005 0.000 0.290 200 Q C -2.011 173.966 176.000 -0.038 0.000 0.991 200 Q CA -1.090 54.687 55.803 -0.043 0.000 0.783 200 Q CB 0.603 29.306 28.738 -0.060 0.000 1.470 200 Q HN 0.028 nan 8.270 nan 0.000 0.406 201 D N 1.818 122.199 120.400 -0.032 0.000 2.531 201 D HA 0.009 4.647 4.640 -0.005 0.000 0.239 201 D C -0.302 175.977 176.300 -0.036 0.000 1.144 201 D CA 0.877 54.860 54.000 -0.028 0.000 0.869 201 D CB 0.420 41.206 40.800 -0.023 0.000 1.160 201 D HN 0.572 nan 8.370 nan 0.000 0.484 202 K N 1.546 121.927 120.400 -0.032 0.000 3.148 202 K HA -0.200 4.118 4.320 -0.005 0.000 0.267 202 K C 0.028 176.592 176.600 -0.061 0.000 0.996 202 K CA 0.645 56.909 56.287 -0.039 0.000 0.737 202 K CB -0.701 31.779 32.500 -0.034 0.000 1.308 202 K HN 0.515 nan 8.250 nan 0.000 0.470 203 D N -0.769 119.591 120.400 -0.066 0.000 2.339 203 D HA -0.010 4.627 4.640 -0.005 0.000 0.217 203 D C 0.231 176.469 176.300 -0.104 0.000 1.050 203 D CA 0.428 54.371 54.000 -0.095 0.000 0.856 203 D CB 0.308 41.053 40.800 -0.092 0.000 0.922 203 D HN 0.255 nan 8.370 nan 0.000 0.518 204 S N -1.428 114.226 115.700 -0.078 0.000 2.596 204 S HA 0.580 5.047 4.470 -0.005 0.000 0.270 204 S C -1.023 173.550 174.600 -0.046 0.000 1.155 204 S CA -1.194 56.964 58.200 -0.069 0.000 0.827 204 S CB 1.998 65.152 63.200 -0.076 0.000 1.130 204 S HN -0.019 nan 8.310 nan 0.000 0.467 205 K N 1.070 121.448 120.400 -0.036 0.000 2.521 205 K HA 0.460 4.777 4.320 -0.005 0.000 0.248 205 K C -1.554 175.043 176.600 -0.006 0.000 0.978 205 K CA -0.541 55.733 56.287 -0.022 0.000 0.947 205 K CB 1.479 33.960 32.500 -0.032 0.000 1.165 205 K HN 0.521 nan 8.250 nan 0.000 0.445 206 L N 2.628 123.858 121.223 0.012 0.000 2.265 206 L HA 0.269 4.607 4.340 -0.005 0.000 0.288 206 L C -0.619 176.280 176.870 0.049 0.000 1.058 206 L CA 0.459 55.315 54.840 0.027 0.000 0.809 206 L CB 1.240 43.322 42.059 0.039 0.000 1.179 206 L HN 0.444 nan 8.230 nan 0.000 0.429 207 T N 6.734 121.319 114.554 0.050 0.000 2.743 207 T HA 0.569 4.917 4.350 -0.005 0.000 0.292 207 T C -0.869 173.909 174.700 0.130 0.000 0.972 207 T CA -0.146 61.997 62.100 0.072 0.000 0.967 207 T CB 0.709 69.601 68.868 0.040 0.000 0.926 207 T HN 0.453 nan 8.240 nan 0.000 0.459 208 L N 5.187 126.548 121.223 0.229 0.000 2.439 208 L HA 0.686 5.024 4.340 -0.005 0.000 0.270 208 L C -1.400 175.740 176.870 0.450 0.000 0.972 208 L CA -0.592 54.452 54.840 0.341 0.000 0.836 208 L CB 1.841 44.146 42.059 0.410 0.000 1.255 208 L HN 0.423 nan 8.230 nan 0.000 0.404 209 V N 6.321 126.453 119.914 0.363 0.000 2.444 209 V HA 0.510 4.627 4.120 -0.005 0.000 0.294 209 V C -0.371 175.875 176.094 0.253 0.000 1.022 209 V CA -0.493 62.023 62.300 0.359 0.000 0.850 209 V CB 1.645 33.672 31.823 0.340 0.000 0.992 209 V HN 0.587 nan 8.190 nan 0.000 0.426 210 L N 4.431 125.796 121.223 0.236 0.000 2.298 210 L HA 0.640 4.978 4.340 -0.005 0.000 0.284 210 L C -0.095 176.893 176.870 0.196 0.000 1.013 210 L CA -0.160 54.811 54.840 0.218 0.000 0.824 210 L CB 1.912 44.194 42.059 0.371 0.000 1.221 210 L HN 0.557 nan 8.230 nan 0.000 0.418 211 T N 2.352 116.960 114.554 0.090 0.000 2.812 211 T HA 0.240 4.587 4.350 -0.005 0.000 0.282 211 T C -0.292 174.365 174.700 -0.072 0.000 0.990 211 T CA -0.638 61.496 62.100 0.057 0.000 0.960 211 T CB 1.872 70.729 68.868 -0.018 0.000 0.948 211 T HN 0.381 nan 8.240 nan 0.000 0.438 212 K N 2.165 122.488 120.400 -0.129 0.000 2.316 212 K HA 0.343 4.660 4.320 -0.005 0.000 0.289 212 K C -0.801 175.651 176.600 -0.248 0.000 1.070 212 K CA -0.504 55.551 56.287 -0.386 0.000 0.928 212 K CB 0.120 32.189 32.500 -0.718 0.000 1.039 212 K HN 0.643 nan 8.250 nan 0.000 0.480 213 C N 5.240 124.395 119.300 -0.242 0.000 2.503 213 C HA 0.425 4.883 4.460 -0.005 0.000 0.356 213 C C 1.054 175.935 174.990 -0.181 0.000 1.168 213 C CA -0.321 58.590 59.018 -0.178 0.000 1.655 213 C CB -1.007 26.645 27.740 -0.148 0.000 1.660 213 C HN 1.210 nan 8.230 nan 0.000 0.484 214 G N 2.785 111.472 108.800 -0.187 0.000 2.629 214 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.313 214 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.313 214 G C 1.186 175.967 174.900 -0.197 0.000 1.217 214 G CA 0.667 45.665 45.100 -0.170 0.000 0.994 214 G HN 0.544 nan 8.290 nan 0.000 0.549 215 S N 1.415 117.021 115.700 -0.156 0.000 2.603 215 S HA 0.245 4.712 4.470 -0.005 0.000 0.220 215 S C 0.849 175.346 174.600 -0.171 0.000 0.967 215 S CA 0.949 59.058 58.200 -0.152 0.000 0.920 215 S CB 0.058 63.194 63.200 -0.107 0.000 0.773 215 S HN 0.491 nan 8.310 nan 0.000 0.529 216 Q N 0.984 120.664 119.800 -0.201 0.000 2.337 216 Q HA 0.421 4.758 4.340 -0.005 0.000 0.266 216 Q C -1.173 174.614 176.000 -0.356 0.000 1.023 216 Q CA -0.617 55.040 55.803 -0.243 0.000 0.829 216 Q CB 1.388 30.026 28.738 -0.167 0.000 1.306 216 Q HN 0.159 nan 8.270 nan 0.000 0.449 217 I N 3.403 123.637 120.570 -0.559 0.000 2.331 217 I HA 0.186 4.353 4.170 -0.005 0.000 0.292 217 I C -0.262 175.547 176.117 -0.512 0.000 0.998 217 I CA -0.672 60.244 61.300 -0.639 0.000 1.267 217 I CB 0.824 38.183 38.000 -1.070 0.000 1.386 217 I HN 0.483 nan 8.210 nan 0.000 0.476 218 L N 7.126 128.156 121.223 -0.322 0.000 2.260 218 L HA 0.656 4.993 4.340 -0.005 0.000 0.289 218 L C 0.028 176.742 176.870 -0.260 0.000 1.057 218 L CA 0.073 54.758 54.840 -0.258 0.000 0.811 218 L CB 0.753 42.713 42.059 -0.165 0.000 1.184 218 L HN 0.714 nan 8.230 nan 0.000 0.429 219 A N 5.246 127.809 122.820 -0.429 0.000 2.350 219 A HA 0.652 4.969 4.320 -0.005 0.000 0.324 219 A C -0.898 176.439 177.584 -0.411 0.000 1.118 219 A CA -0.728 51.024 52.037 -0.476 0.000 0.783 219 A CB 0.938 19.362 19.000 -0.959 0.000 1.236 219 A HN 0.754 nan 8.150 nan 0.000 0.457 220 N N 1.275 119.917 118.700 -0.097 0.000 2.371 220 N HA 0.542 5.279 4.740 -0.005 0.000 0.291 220 N C -2.225 173.385 175.510 0.167 0.000 1.053 220 N CA -0.143 52.927 53.050 0.033 0.000 0.870 220 N CB 2.129 40.649 38.487 0.054 0.000 1.503 220 N HN 0.536 nan 8.380 nan 0.000 0.485 221 V N 2.173 122.231 119.914 0.240 0.000 2.925 221 V HA 0.781 4.898 4.120 -0.005 0.000 0.311 221 V C -0.973 175.244 176.094 0.204 0.000 1.104 221 V CA -0.195 62.233 62.300 0.215 0.000 0.954 221 V CB 2.098 34.042 31.823 0.202 0.000 1.022 221 V HN 0.916 nan 8.190 nan 0.000 0.427 222 S N 5.476 121.261 115.700 0.141 0.000 2.615 222 S HA 0.855 5.322 4.470 -0.005 0.000 0.269 222 S C -1.735 172.929 174.600 0.107 0.000 1.161 222 S CA -0.766 57.525 58.200 0.153 0.000 0.817 222 S CB 1.804 65.074 63.200 0.117 0.000 1.131 222 S HN 1.338 nan 8.310 nan 0.000 0.467 223 L N 0.704 121.980 121.223 0.089 0.000 2.431 223 L HA 0.740 5.077 4.340 -0.005 0.000 0.266 223 L C -1.865 175.028 176.870 0.038 0.000 0.978 223 L CA -0.634 54.214 54.840 0.013 0.000 0.822 223 L CB 1.655 43.606 42.059 -0.180 0.000 1.310 223 L HN 0.875 nan 8.230 nan 0.000 0.409 224 I N 5.462 126.047 120.570 0.025 0.000 2.382 224 I HA 0.394 4.561 4.170 -0.005 0.000 0.285 224 I C -0.642 175.493 176.117 0.030 0.000 1.007 224 I CA -0.901 60.422 61.300 0.039 0.000 1.142 224 I CB 1.843 39.848 38.000 0.009 0.000 1.289 224 I HN 0.232 nan 8.210 nan 0.000 0.453 225 V N 6.949 126.917 119.914 0.090 0.000 2.488 225 V HA 0.069 4.186 4.120 -0.005 0.000 0.277 225 V C 0.973 177.052 176.094 -0.025 0.000 1.046 225 V CA -0.255 62.059 62.300 0.024 0.000 0.986 225 V CB 1.434 33.280 31.823 0.037 0.000 0.989 225 V HN 0.703 nan 8.190 nan 0.000 0.475 226 V N 1.482 121.275 119.914 -0.201 0.000 3.661 226 V HA 0.800 4.917 4.120 -0.005 0.000 0.271 226 V C 0.529 176.167 176.094 -0.761 0.000 1.315 226 V CA 0.736 62.782 62.300 -0.422 0.000 1.072 226 V CB 0.046 31.733 31.823 -0.226 0.000 0.830 226 V HN 0.992 nan 8.190 nan 0.000 0.443 227 A N -1.273 121.246 122.820 -0.501 0.000 2.586 227 A HA 0.824 5.142 4.320 -0.005 0.000 0.290 227 A C 0.247 177.750 177.584 -0.136 0.000 1.086 227 A CA 0.126 51.968 52.037 -0.325 0.000 0.665 227 A CB 0.602 19.478 19.000 -0.206 0.000 1.279 227 A HN 2.002 nan 8.150 nan 0.000 0.423 228 G N 0.176 108.929 108.800 -0.079 0.000 2.681 228 G HA2 0.021 3.978 3.960 -0.005 0.000 0.220 228 G HA3 0.021 3.978 3.960 -0.005 0.000 0.220 228 G C 0.646 175.443 174.900 -0.172 0.000 1.353 228 G CA 0.972 45.999 45.100 -0.122 0.000 0.872 228 G HN 1.819 nan 8.290 nan 0.000 0.557 229 K N -0.881 119.299 120.400 -0.366 0.000 2.113 229 K HA -0.076 4.242 4.320 -0.005 0.000 0.208 229 K C 1.973 178.234 176.600 -0.565 0.000 1.047 229 K CA 2.934 58.880 56.287 -0.569 0.000 0.928 229 K CB -0.429 31.486 32.500 -0.975 0.000 0.716 229 K HN 0.577 nan 8.250 nan 0.000 0.446 230 Y N -1.016 119.180 120.300 -0.174 0.000 2.468 230 Y HA 0.167 4.714 4.550 -0.005 0.000 0.268 230 Y C 1.866 177.702 175.900 -0.105 0.000 1.177 230 Y CA 0.080 58.024 58.100 -0.260 0.000 1.265 230 Y CB -0.449 37.511 38.460 -0.833 0.000 1.103 230 Y HN 0.287 nan 8.280 nan 0.000 0.522 231 H N 0.122 119.154 119.070 -0.063 0.000 2.307 231 H HA 0.024 4.577 4.556 -0.005 0.000 0.303 231 H C -0.036 175.305 175.328 0.022 0.000 1.073 231 H CA 0.912 56.949 56.048 -0.019 0.000 1.338 231 H CB 0.371 30.104 29.762 -0.049 0.000 1.389 231 H HN -0.040 nan 8.280 nan 0.000 0.503 232 I N 2.937 123.431 120.570 -0.128 0.000 2.382 232 I HA 0.156 4.323 4.170 -0.005 0.000 0.286 232 I C -0.431 175.675 176.117 -0.017 0.000 1.002 232 I CA -0.728 60.472 61.300 -0.166 0.000 1.135 232 I CB 1.470 39.322 38.000 -0.246 0.000 1.288 232 I HN 0.168 nan 8.210 nan 0.000 0.448 233 I N 6.065 126.649 120.570 0.024 0.000 2.396 233 I HA 0.210 4.377 4.170 -0.005 0.000 0.289 233 I C 0.451 176.641 176.117 0.121 0.000 1.056 233 I CA 0.030 61.403 61.300 0.122 0.000 1.365 233 I CB 0.228 38.289 38.000 0.103 0.000 1.407 233 I HN 0.495 nan 8.210 nan 0.000 0.509 234 N N 6.272 125.059 118.700 0.146 0.000 2.617 234 N HA 0.202 4.940 4.740 -0.005 0.000 0.263 234 N C 0.182 175.785 175.510 0.156 0.000 1.074 234 N CA -0.221 52.906 53.050 0.128 0.000 0.841 234 N CB 0.674 39.203 38.487 0.069 0.000 1.221 234 N HN 0.329 nan 8.380 nan 0.000 0.529 235 N N 1.853 120.670 118.700 0.195 0.000 2.461 235 N HA 0.041 4.778 4.740 -0.005 0.000 0.188 235 N C 1.058 176.632 175.510 0.107 0.000 1.134 235 N CA 0.324 53.483 53.050 0.181 0.000 0.878 235 N CB 0.567 39.192 38.487 0.230 0.000 0.972 235 N HN 0.552 nan 8.380 nan 0.000 0.456 236 K N 0.116 120.569 120.400 0.088 0.000 2.031 236 K HA -0.039 4.278 4.320 -0.005 0.000 0.205 236 K C 1.992 178.622 176.600 0.050 0.000 1.049 236 K CA 1.578 57.900 56.287 0.058 0.000 0.939 236 K CB -0.124 32.405 32.500 0.049 0.000 0.717 236 K HN 0.291 nan 8.250 nan 0.000 0.438 237 T N -0.930 113.656 114.554 0.053 0.000 2.978 237 T HA 0.019 4.366 4.350 -0.005 0.000 0.262 237 T C 0.842 175.569 174.700 0.046 0.000 1.063 237 T CA 0.435 62.559 62.100 0.041 0.000 1.140 237 T CB 0.042 68.930 68.868 0.033 0.000 0.886 237 T HN -0.042 nan 8.240 nan 0.000 0.470 238 N N 2.299 121.040 118.700 0.069 0.000 2.841 238 N HA 0.249 4.987 4.740 -0.005 0.000 0.257 238 N C -2.395 173.172 175.510 0.095 0.000 1.396 238 N CA -1.276 51.819 53.050 0.075 0.000 0.823 238 N CB 1.921 40.460 38.487 0.086 0.000 1.162 238 N HN 0.307 nan 8.380 nan 0.000 0.503 239 P HA -0.067 nan 4.420 nan 0.000 0.225 239 P C 0.594 177.919 177.300 0.042 0.000 1.148 239 P CA 1.013 64.148 63.100 0.059 0.000 0.779 239 P CB 0.515 32.234 31.700 0.033 0.000 0.780 240 K N -0.591 119.832 120.400 0.039 0.000 2.358 240 K HA 0.228 4.545 4.320 -0.005 0.000 0.197 240 K C 0.664 177.275 176.600 0.018 0.000 1.025 240 K CA -0.143 56.150 56.287 0.010 0.000 1.104 240 K CB 0.197 32.702 32.500 0.007 0.000 0.855 240 K HN 0.198 nan 8.250 nan 0.000 0.531 241 I N 2.245 122.867 120.570 0.087 0.000 2.294 241 I HA 0.043 4.210 4.170 -0.005 0.000 0.295 241 I C 0.752 176.862 176.117 -0.011 0.000 1.098 241 I CA 0.158 61.555 61.300 0.162 0.000 1.277 241 I CB 0.491 38.690 38.000 0.332 0.000 1.434 241 I HN -0.042 nan 8.210 nan 0.000 0.498 242 K N 2.776 122.945 120.400 -0.386 0.000 2.529 242 K HA 0.265 4.582 4.320 -0.005 0.000 0.215 242 K C -0.074 175.791 176.600 -1.225 0.000 1.286 242 K CA 0.134 55.765 56.287 -1.092 0.000 0.997 242 K CB 1.301 33.434 32.500 -0.613 0.000 1.063 242 K HN 0.470 nan 8.250 nan 0.000 0.590 243 S N 0.457 115.803 115.700 -0.590 0.000 2.548 243 S HA 0.649 5.116 4.470 -0.005 0.000 0.278 243 S C -1.845 172.682 174.600 -0.121 0.000 1.150 243 S CA -0.775 57.212 58.200 -0.356 0.000 0.907 243 S CB 0.659 63.703 63.200 -0.260 0.000 1.108 243 S HN 0.157 nan 8.310 nan 0.000 0.459 244 F N 0.181 120.021 119.950 -0.184 0.000 2.668 244 F HA 0.853 5.377 4.527 -0.005 0.000 0.309 244 F C -0.769 174.979 175.800 -0.086 0.000 1.117 244 F CA -0.706 57.129 58.000 -0.275 0.000 0.951 244 F CB 1.374 39.879 39.000 -0.826 0.000 1.323 244 F HN 0.362 nan 8.300 nan 0.000 0.451 245 T N 2.793 117.432 114.554 0.140 0.000 2.876 245 T HA 0.690 5.037 4.350 -0.005 0.000 0.289 245 T C -0.861 173.955 174.700 0.194 0.000 1.014 245 T CA -0.488 61.676 62.100 0.108 0.000 0.986 245 T CB 1.675 70.544 68.868 0.002 0.000 1.021 245 T HN 0.602 nan 8.240 nan 0.000 0.458 246 I N 2.799 123.509 120.570 0.233 0.000 2.406 246 I HA 0.434 4.601 4.170 -0.005 0.000 0.290 246 I C -0.235 175.960 176.117 0.130 0.000 0.999 246 I CA -0.836 60.598 61.300 0.224 0.000 1.124 246 I CB 1.757 39.976 38.000 0.365 0.000 1.289 246 I HN 0.314 nan 8.210 nan 0.000 0.441 247 K N 6.457 126.878 120.400 0.036 0.000 2.292 247 K HA 0.638 4.955 4.320 -0.005 0.000 0.257 247 K C -1.451 175.084 176.600 -0.108 0.000 0.940 247 K CA -0.819 55.435 56.287 -0.056 0.000 0.811 247 K CB 2.299 34.755 32.500 -0.073 0.000 1.120 247 K HN 0.264 nan 8.250 nan 0.000 0.428 248 L N 4.236 125.353 121.223 -0.176 0.000 2.298 248 L HA 0.440 4.778 4.340 -0.005 0.000 0.284 248 L C -0.896 175.668 176.870 -0.510 0.000 1.013 248 L CA -0.208 54.402 54.840 -0.383 0.000 0.824 248 L CB 0.969 42.848 42.059 -0.301 0.000 1.221 248 L HN 0.419 nan 8.230 nan 0.000 0.418 249 L N 3.890 124.748 121.223 -0.608 0.000 2.341 249 L HA 0.631 4.969 4.340 -0.005 0.000 0.278 249 L C -0.951 175.600 176.870 -0.532 0.000 1.005 249 L CA -0.422 54.188 54.840 -0.384 0.000 0.818 249 L CB 1.367 43.317 42.059 -0.182 0.000 1.259 249 L HN 0.307 nan 8.230 nan 0.000 0.418 250 F N 0.893 120.931 119.950 0.146 0.000 2.563 250 F HA 0.425 4.949 4.527 -0.004 0.000 0.316 250 F C 0.400 176.337 175.800 0.229 0.000 1.076 250 F CA -0.987 57.145 58.000 0.221 0.000 0.921 250 F CB 1.508 40.700 39.000 0.321 0.000 1.209 250 F HN 0.536 nan 8.300 nan 0.000 0.462 251 N N 0.917 119.857 118.700 0.399 0.000 2.374 251 N HA 0.185 4.922 4.740 -0.005 0.000 0.284 251 N C 0.339 176.063 175.510 0.357 0.000 1.280 251 N CA -0.497 52.721 53.050 0.279 0.000 0.963 251 N CB 0.418 39.016 38.487 0.185 0.000 1.141 251 N HN 0.564 nan 8.380 nan 0.000 0.565 252 K N -0.925 119.619 120.400 0.240 0.000 2.280 252 K HA -0.032 4.285 4.320 -0.005 0.000 0.202 252 K C 0.566 177.362 176.600 0.326 0.000 1.047 252 K CA 1.203 57.649 56.287 0.266 0.000 0.942 252 K CB -0.381 32.206 32.500 0.145 0.000 0.739 252 K HN 0.541 nan 8.250 nan 0.000 0.457 253 N N -0.549 118.320 118.700 0.281 0.000 2.336 253 N HA 0.030 4.768 4.740 -0.005 0.000 0.189 253 N C 0.450 176.144 175.510 0.308 0.000 1.113 253 N CA 0.273 53.477 53.050 0.258 0.000 0.858 253 N CB 1.018 39.632 38.487 0.210 0.000 0.970 253 N HN 0.241 nan 8.380 nan 0.000 0.471 254 G N 0.374 109.389 108.800 0.359 0.000 2.143 254 G HA2 -0.256 3.702 3.960 -0.005 0.000 0.248 254 G HA3 -0.256 3.702 3.960 -0.005 0.000 0.248 254 G C -0.030 175.225 174.900 0.592 0.000 0.991 254 G CA -0.077 45.216 45.100 0.322 0.000 0.689 254 G HN 0.151 nan 8.290 nan 0.000 0.522 255 V N 1.131 121.360 119.914 0.525 0.000 2.546 255 V HA 0.534 4.651 4.120 -0.005 0.000 0.284 255 V C 0.973 177.340 176.094 0.456 0.000 1.050 255 V CA -0.663 61.873 62.300 0.394 0.000 0.981 255 V CB 1.602 33.498 31.823 0.122 0.000 0.990 255 V HN 0.443 nan 8.190 nan 0.000 0.474 256 L N 6.221 127.690 121.223 0.410 0.000 2.462 256 L HA 0.268 4.605 4.340 -0.005 0.000 0.272 256 L C -0.109 176.755 176.870 -0.010 0.000 1.166 256 L CA 0.693 55.589 54.840 0.093 0.000 0.880 256 L CB 0.177 42.258 42.059 0.036 0.000 1.142 256 L HN 0.475 nan 8.230 nan 0.000 0.473 257 L N 4.718 125.883 121.223 -0.096 0.000 2.395 257 L HA 0.173 4.511 4.340 -0.005 0.000 0.269 257 L C 1.082 177.909 176.870 -0.072 0.000 1.133 257 L CA -0.573 54.233 54.840 -0.056 0.000 0.812 257 L CB 0.546 42.574 42.059 -0.052 0.000 1.125 257 L HN 0.633 nan 8.230 nan 0.000 0.452 258 D N 0.915 121.292 120.400 -0.038 0.000 2.190 258 D HA -0.174 4.463 4.640 -0.005 0.000 0.200 258 D C 1.513 177.789 176.300 -0.041 0.000 0.992 258 D CA 1.366 55.347 54.000 -0.032 0.000 0.854 258 D CB -0.075 40.716 40.800 -0.016 0.000 0.936 258 D HN 0.603 nan 8.370 nan 0.000 0.462 259 N N 0.065 118.737 118.700 -0.046 0.000 2.398 259 N HA -0.047 4.690 4.740 -0.005 0.000 0.188 259 N C -0.008 175.465 175.510 -0.063 0.000 1.122 259 N CA -0.002 53.022 53.050 -0.044 0.000 0.866 259 N CB -0.010 38.457 38.487 -0.034 0.000 0.970 259 N HN -0.178 nan 8.380 nan 0.000 0.462 260 S N 1.249 116.891 115.700 -0.098 0.000 2.576 260 S HA 0.054 4.521 4.470 -0.005 0.000 0.272 260 S C 0.988 175.539 174.600 -0.082 0.000 1.352 260 S CA -0.388 57.735 58.200 -0.128 0.000 1.021 260 S CB 0.552 63.618 63.200 -0.224 0.000 0.887 260 S HN 0.373 nan 8.310 nan 0.000 0.542 261 N N 0.099 118.762 118.700 -0.062 0.000 2.188 261 N HA -0.022 4.715 4.740 -0.005 0.000 0.184 261 N C 0.270 175.762 175.510 -0.030 0.000 1.018 261 N CA 0.339 53.375 53.050 -0.023 0.000 0.858 261 N CB -0.169 38.329 38.487 0.018 0.000 0.989 261 N HN 0.438 nan 8.380 nan 0.000 0.426 262 L N 1.098 122.282 121.223 -0.064 0.000 2.367 262 L HA 0.359 4.696 4.340 -0.005 0.000 0.275 262 L C 0.629 177.457 176.870 -0.070 0.000 1.129 262 L CA -0.271 54.524 54.840 -0.075 0.000 0.839 262 L CB 0.335 42.295 42.059 -0.165 0.000 1.133 262 L HN 0.022 nan 8.230 nan 0.000 0.453 263 G N 3.589 112.385 108.800 -0.007 0.000 2.507 263 G HA2 0.232 4.189 3.960 -0.005 0.000 0.271 263 G HA3 0.232 4.189 3.960 -0.005 0.000 0.271 263 G C 0.299 175.247 174.900 0.080 0.000 1.189 263 G CA -0.482 44.636 45.100 0.029 0.000 0.859 263 G HN 0.840 nan 8.290 nan 0.000 0.542 264 K N 0.959 121.411 120.400 0.087 0.000 2.305 264 K HA 0.092 4.409 4.320 -0.005 0.000 0.199 264 K C 2.672 179.372 176.600 0.166 0.000 1.047 264 K CA 0.774 57.144 56.287 0.138 0.000 0.976 264 K CB 0.187 32.729 32.500 0.070 0.000 0.765 264 K HN 0.452 nan 8.250 nan 0.000 0.474 265 A N 0.534 123.442 122.820 0.147 0.000 1.908 265 A HA -0.158 4.159 4.320 -0.005 0.000 0.218 265 A C 0.998 178.582 177.584 -0.000 0.000 1.181 265 A CA 1.354 53.454 52.037 0.105 0.000 0.627 265 A CB -0.354 18.764 19.000 0.197 0.000 0.818 265 A HN 0.321 nan 8.150 nan 0.000 0.445 266 Y N -2.270 118.119 120.300 0.147 0.000 2.734 266 Y HA 0.216 4.764 4.550 -0.004 0.000 0.278 266 Y C -0.125 175.930 175.900 0.259 0.000 1.108 266 Y CA -0.797 57.394 58.100 0.152 0.000 1.211 266 Y CB 0.369 38.878 38.460 0.082 0.000 1.182 266 Y HN 0.531 nan 8.280 nan 0.000 0.547 267 W N 2.644 124.029 121.300 0.142 0.000 2.278 267 W HA 0.479 5.137 4.660 -0.004 0.000 0.317 267 W C -1.312 175.321 176.519 0.190 0.000 1.030 267 W CA -0.250 57.201 57.345 0.178 0.000 1.334 267 W CB 0.956 30.528 29.460 0.187 0.000 1.215 267 W HN 0.120 nan 8.180 nan 0.000 0.405 268 N N 3.511 122.031 118.700 -0.300 0.000 3.227 268 N HA 0.284 5.021 4.740 -0.005 0.000 0.241 268 N C -1.518 173.701 175.510 -0.486 0.000 1.480 268 N CA -0.622 52.267 53.050 -0.269 0.000 0.886 268 N CB 0.769 39.258 38.487 0.002 0.000 1.406 268 N HN 0.095 nan 8.380 nan 0.000 0.514 269 F N 1.663 121.437 119.950 -0.294 0.000 2.518 269 F HA 0.232 4.757 4.527 -0.003 0.000 0.359 269 F C 1.628 177.268 175.800 -0.268 0.000 1.118 269 F CA -0.069 57.705 58.000 -0.377 0.000 1.287 269 F CB 0.401 39.207 39.000 -0.323 0.000 1.132 269 F HN 0.290 nan 8.300 nan 0.000 0.587 270 R N 0.898 121.221 120.500 -0.295 0.000 2.594 270 R HA 0.481 4.818 4.340 -0.005 0.000 0.272 270 R C -0.555 175.690 176.300 -0.091 0.000 1.074 270 R CA -0.509 55.383 56.100 -0.347 0.000 1.105 270 R CB 0.957 30.546 30.300 -1.185 0.000 1.008 270 R HN 0.548 nan 8.270 nan 0.000 0.472 271 S N 1.999 117.739 115.700 0.066 0.000 2.779 271 S HA 0.510 4.977 4.470 -0.005 0.000 0.293 271 S C 0.409 175.085 174.600 0.127 0.000 1.150 271 S CA 0.262 58.498 58.200 0.060 0.000 1.057 271 S CB 0.731 63.974 63.200 0.071 0.000 1.021 271 S HN 1.184 nan 8.310 nan 0.000 0.485 272 G N 5.382 114.233 108.800 0.085 0.000 2.622 272 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.307 272 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.307 272 G C 0.429 175.497 174.900 0.280 0.000 1.226 272 G CA 0.758 45.937 45.100 0.131 0.000 0.997 272 G HN 0.770 nan 8.290 nan 0.000 0.551 273 N N 0.631 119.497 118.700 0.278 0.000 2.322 273 N HA 0.415 5.152 4.740 -0.005 0.000 0.194 273 N C 0.741 176.431 175.510 0.301 0.000 1.126 273 N CA 0.497 53.746 53.050 0.332 0.000 0.845 273 N CB 0.540 39.120 38.487 0.155 0.000 0.976 273 N HN 0.462 nan 8.380 nan 0.000 0.475 274 S N -0.585 115.339 115.700 0.374 0.000 3.137 274 S HA 0.437 4.904 4.470 -0.005 0.000 0.292 274 S C -1.252 173.638 174.600 0.484 0.000 1.041 274 S CA -0.700 57.703 58.200 0.338 0.000 0.956 274 S CB 0.602 63.947 63.200 0.241 0.000 1.360 274 S HN -0.023 nan 8.310 nan 0.000 0.690 275 N N 0.460 119.359 118.700 0.332 0.000 2.381 275 N HA 0.439 5.176 4.740 -0.005 0.000 0.294 275 N C -0.742 174.843 175.510 0.125 0.000 1.216 275 N CA -0.417 52.780 53.050 0.245 0.000 0.803 275 N CB 1.399 39.975 38.487 0.147 0.000 1.372 275 N HN 0.581 nan 8.380 nan 0.000 0.500 276 V N -0.456 119.514 119.914 0.093 0.000 3.032 276 V HA 0.065 4.183 4.120 -0.005 0.000 0.307 276 V C 1.473 177.586 176.094 0.032 0.000 1.097 276 V CA 0.078 62.414 62.300 0.060 0.000 1.191 276 V CB 0.232 32.093 31.823 0.065 0.000 0.964 276 V HN 0.843 nan 8.190 nan 0.000 0.494 277 S N 1.672 117.385 115.700 0.023 0.000 2.406 277 S HA -0.034 4.433 4.470 -0.005 0.000 0.228 277 S C 0.881 175.476 174.600 -0.009 0.000 1.020 277 S CA 0.812 59.014 58.200 0.002 0.000 0.965 277 S CB -0.683 62.525 63.200 0.013 0.000 0.798 277 S HN 0.964 nan 8.310 nan 0.000 0.488 278 T N 2.772 117.334 114.554 0.014 0.000 2.837 278 T HA 0.706 5.054 4.350 -0.005 0.000 0.285 278 T C 0.079 174.798 174.700 0.032 0.000 0.984 278 T CA -0.301 61.810 62.100 0.017 0.000 1.049 278 T CB 1.456 70.341 68.868 0.029 0.000 0.947 278 T HN 0.493 nan 8.240 nan 0.000 0.472 279 A N 2.902 125.724 122.820 0.004 0.000 2.511 279 A HA 0.403 4.720 4.320 -0.005 0.000 0.242 279 A C 0.089 177.693 177.584 0.034 0.000 1.069 279 A CA -0.448 51.578 52.037 -0.019 0.000 0.763 279 A CB -0.540 18.414 19.000 -0.076 0.000 1.001 279 A HN 0.857 nan 8.150 nan 0.000 0.498 280 Y N 0.134 120.469 120.300 0.059 0.000 2.457 280 Y HA 0.395 4.942 4.550 -0.005 0.000 0.341 280 Y C 0.653 176.620 175.900 0.113 0.000 1.240 280 Y CA 0.001 58.175 58.100 0.125 0.000 1.437 280 Y CB 0.576 39.154 38.460 0.195 0.000 1.328 280 Y HN 0.773 nan 8.280 nan 0.000 0.588 281 E N 0.842 121.218 120.200 0.294 0.000 2.372 281 E HA 0.163 4.511 4.350 -0.005 0.000 0.201 281 E C -0.497 176.285 176.600 0.302 0.000 0.938 281 E CA 0.152 56.666 56.400 0.190 0.000 0.944 281 E CB 0.437 30.214 29.700 0.129 0.000 0.937 281 E HN 0.431 nan 8.360 nan 0.000 0.495 282 K N 0.038 120.702 120.400 0.439 0.000 2.482 282 K HA 0.569 4.886 4.320 -0.005 0.000 0.251 282 K C -1.001 175.824 176.600 0.375 0.000 0.936 282 K CA -0.533 55.968 56.287 0.355 0.000 0.791 282 K CB 2.164 34.789 32.500 0.210 0.000 1.213 282 K HN -0.055 nan 8.250 nan 0.000 0.428 283 A N 3.301 126.292 122.820 0.286 0.000 2.758 283 A HA 0.259 4.576 4.320 -0.005 0.000 0.223 283 A C 0.812 178.496 177.584 0.167 0.000 0.877 283 A CA -0.312 51.833 52.037 0.181 0.000 1.152 283 A CB -0.452 18.358 19.000 -0.316 0.000 1.239 283 A HN 0.709 nan 8.150 nan 0.000 0.470 284 I N -0.119 120.529 120.570 0.129 0.000 2.335 284 I HA -0.188 3.979 4.170 -0.005 0.000 0.251 284 I C 2.474 178.570 176.117 -0.034 0.000 1.129 284 I CA 1.712 63.020 61.300 0.013 0.000 1.402 284 I CB -0.040 37.998 38.000 0.063 0.000 1.069 284 I HN 0.480 nan 8.210 nan 0.000 0.424 285 G N 0.031 108.848 108.800 0.028 0.000 2.625 285 G HA2 -0.154 3.804 3.960 -0.005 0.000 0.214 285 G HA3 -0.154 3.804 3.960 -0.005 0.000 0.214 285 G C 1.204 175.924 174.900 -0.300 0.000 1.132 285 G CA 0.210 45.234 45.100 -0.127 0.000 0.782 285 G HN 0.356 nan 8.290 nan 0.000 0.538 286 F N -0.209 119.668 119.950 -0.122 0.000 2.695 286 F HA 0.441 4.965 4.527 -0.005 0.000 0.303 286 F C 1.143 176.894 175.800 -0.082 0.000 1.091 286 F CA -0.401 57.536 58.000 -0.106 0.000 1.300 286 F CB 0.325 39.246 39.000 -0.131 0.000 1.071 286 F HN -0.071 nan 8.300 nan 0.000 0.578 287 M N 2.431 121.964 119.600 -0.111 0.000 2.250 287 M HA 0.244 4.721 4.480 -0.005 0.000 0.344 287 M C -2.398 173.867 176.300 -0.058 0.000 1.150 287 M CA -2.601 52.491 55.300 -0.346 0.000 1.147 287 M CB 0.052 31.996 32.600 -1.093 0.000 1.498 287 M HN -0.247 nan 8.290 nan 0.000 0.461 288 P HA -0.001 nan 4.420 nan 0.000 0.271 288 P C -0.314 177.169 177.300 0.305 0.000 1.226 288 P CA -0.121 63.061 63.100 0.135 0.000 0.765 288 P CB 0.124 31.770 31.700 -0.090 0.000 0.835 289 N N 3.498 122.368 118.700 0.283 0.000 2.447 289 N HA -0.023 4.714 4.740 -0.005 0.000 0.263 289 N C 1.120 176.728 175.510 0.163 0.000 1.226 289 N CA 0.158 53.289 53.050 0.136 0.000 0.906 289 N CB 0.387 38.846 38.487 -0.045 0.000 1.060 289 N HN 0.360 nan 8.380 nan 0.000 0.468 290 L N 3.813 125.165 121.223 0.214 0.000 2.291 290 L HA -0.100 4.237 4.340 -0.005 0.000 0.214 290 L C 2.096 179.011 176.870 0.075 0.000 1.120 290 L CA 0.437 55.380 54.840 0.172 0.000 0.799 290 L CB 0.070 42.215 42.059 0.143 0.000 0.925 290 L HN 0.425 nan 8.230 nan 0.000 0.446 291 V N -0.363 119.563 119.914 0.019 0.000 2.407 291 V HA -0.174 3.944 4.120 -0.005 0.000 0.245 291 V C 2.661 178.707 176.094 -0.082 0.000 1.041 291 V CA 1.572 63.863 62.300 -0.015 0.000 1.040 291 V CB -0.547 31.264 31.823 -0.020 0.000 0.671 291 V HN 0.448 nan 8.190 nan 0.000 0.455 292 A N -0.799 121.878 122.820 -0.239 0.000 1.902 292 A HA -0.113 4.204 4.320 -0.005 0.000 0.217 292 A C 0.920 178.230 177.584 -0.456 0.000 1.181 292 A CA 1.466 53.185 52.037 -0.530 0.000 0.623 292 A CB -0.342 18.012 19.000 -1.078 0.000 0.818 292 A HN 0.619 nan 8.150 nan 0.000 0.443 293 Y N -0.312 120.062 120.300 0.123 0.000 2.592 293 Y HA 0.357 4.904 4.550 -0.005 0.000 0.354 293 Y C -2.763 173.212 175.900 0.124 0.000 1.063 293 Y CA -3.847 54.343 58.100 0.149 0.000 1.205 293 Y CB 0.302 38.879 38.460 0.194 0.000 1.106 293 Y HN 0.119 nan 8.280 nan 0.000 0.649 294 P HA 0.068 nan 4.420 nan 0.000 0.274 294 P C -0.033 177.333 177.300 0.109 0.000 1.231 294 P CA -0.403 62.774 63.100 0.128 0.000 0.790 294 P CB 1.306 33.062 31.700 0.093 0.000 0.951 295 K N 2.033 122.474 120.400 0.068 0.000 2.397 295 K HA 0.154 4.471 4.320 -0.005 0.000 0.265 295 K C -2.021 174.591 176.600 0.019 0.000 0.982 295 K CA -1.277 55.033 56.287 0.037 0.000 0.931 295 K CB -1.154 31.353 32.500 0.012 0.000 0.943 295 K HN 0.372 nan 8.250 nan 0.000 0.501 296 P HA -0.045 nan 4.420 nan 0.000 0.265 296 P C -0.177 177.114 177.300 -0.015 0.000 1.187 296 P CA 0.397 63.488 63.100 -0.015 0.000 0.766 296 P CB 0.615 32.302 31.700 -0.022 0.000 0.820 297 S N 1.001 116.687 115.700 -0.024 0.000 3.121 297 S HA 0.270 4.737 4.470 -0.005 0.000 0.324 297 S C 0.811 175.394 174.600 -0.029 0.000 1.192 297 S CA -0.638 57.550 58.200 -0.021 0.000 0.937 297 S CB 0.386 63.578 63.200 -0.014 0.000 1.336 297 S HN 0.266 nan 8.310 nan 0.000 0.664 298 N N 0.787 119.472 118.700 -0.025 0.000 2.364 298 N HA 0.052 4.790 4.740 -0.005 0.000 0.183 298 N C -0.167 175.317 175.510 -0.044 0.000 1.022 298 N CA 0.925 53.958 53.050 -0.029 0.000 0.883 298 N CB -0.069 38.406 38.487 -0.020 0.000 0.965 298 N HN 0.401 nan 8.380 nan 0.000 0.438 299 S N 0.892 116.558 115.700 -0.056 0.000 2.489 299 S HA 0.103 4.570 4.470 -0.005 0.000 0.277 299 S C 0.051 174.574 174.600 -0.129 0.000 1.230 299 S CA -0.626 57.513 58.200 -0.102 0.000 1.053 299 S CB 1.504 64.639 63.200 -0.108 0.000 0.955 299 S HN 0.151 nan 8.310 nan 0.000 0.488 300 K N 2.517 122.820 120.400 -0.161 0.000 2.436 300 K HA 0.033 4.350 4.320 -0.005 0.000 0.275 300 K C -0.250 176.208 176.600 -0.237 0.000 0.999 300 K CA 0.046 56.236 56.287 -0.161 0.000 0.980 300 K CB 0.345 32.757 32.500 -0.146 0.000 0.919 300 K HN 0.437 nan 8.250 nan 0.000 0.484 301 K N 3.103 123.421 120.400 -0.138 0.000 2.412 301 K HA 0.004 4.321 4.320 -0.005 0.000 0.281 301 K C -0.619 175.927 176.600 -0.090 0.000 1.027 301 K CA 0.021 56.254 56.287 -0.091 0.000 0.989 301 K CB 0.269 32.768 32.500 -0.000 0.000 0.935 301 K HN 0.321 nan 8.250 nan 0.000 0.475 302 Y N 0.700 121.036 120.300 0.061 0.000 2.457 302 Y HA -0.061 4.486 4.550 -0.005 0.000 0.341 302 Y C 1.517 177.460 175.900 0.072 0.000 1.240 302 Y CA 0.259 58.398 58.100 0.064 0.000 1.437 302 Y CB 0.481 38.986 38.460 0.074 0.000 1.328 302 Y HN 0.741 nan 8.280 nan 0.000 0.588 303 A N 2.741 125.711 122.820 0.250 0.000 2.070 303 A HA -0.194 4.123 4.320 -0.005 0.000 0.220 303 A C 2.116 179.805 177.584 0.175 0.000 1.159 303 A CA 1.551 53.688 52.037 0.166 0.000 0.656 303 A CB -0.732 18.357 19.000 0.147 0.000 0.800 303 A HN 0.882 nan 8.150 nan 0.000 0.453 304 R N -0.470 120.163 120.500 0.221 0.000 2.285 304 R HA -0.085 4.252 4.340 -0.005 0.000 0.213 304 R C -0.042 176.446 176.300 0.313 0.000 1.068 304 R CA 1.417 57.657 56.100 0.232 0.000 1.004 304 R CB -0.555 29.863 30.300 0.196 0.000 0.873 304 R HN 0.219 nan 8.270 nan 0.000 0.467 305 D N 0.863 121.438 120.400 0.292 0.000 2.363 305 D HA 0.153 4.790 4.640 -0.005 0.000 0.226 305 D C 0.260 176.549 176.300 -0.018 0.000 1.020 305 D CA 0.613 54.772 54.000 0.265 0.000 0.892 305 D CB 0.145 41.092 40.800 0.246 0.000 0.900 305 D HN 0.318 nan 8.370 nan 0.000 0.531 306 I N 0.128 120.676 120.570 -0.037 0.000 2.569 306 I HA 0.279 4.446 4.170 -0.005 0.000 0.296 306 I C -0.634 175.404 176.117 -0.131 0.000 1.028 306 I CA -1.136 60.018 61.300 -0.243 0.000 1.082 306 I CB 3.000 40.853 38.000 -0.246 0.000 1.264 306 I HN -0.346 nan 8.210 nan 0.000 0.429 307 V N 6.819 126.575 119.914 -0.264 0.000 2.540 307 V HA 0.487 4.604 4.120 -0.005 0.000 0.302 307 V C -1.437 174.529 176.094 -0.214 0.000 1.035 307 V CA -0.313 61.947 62.300 -0.065 0.000 0.873 307 V CB 1.678 33.569 31.823 0.114 0.000 0.992 307 V HN 0.518 nan 8.190 nan 0.000 0.428 308 Y N 4.214 124.478 120.300 -0.060 0.000 2.361 308 Y HA 0.808 5.356 4.550 -0.005 0.000 0.332 308 Y C 0.818 176.569 175.900 -0.248 0.000 1.101 308 Y CA 0.409 58.411 58.100 -0.163 0.000 1.137 308 Y CB 2.303 40.690 38.460 -0.122 0.000 1.207 308 Y HN 0.843 nan 8.280 nan 0.000 0.463 309 G N 0.627 109.173 108.800 -0.424 0.000 2.660 309 G HA2 0.554 4.511 3.960 -0.005 0.000 0.294 309 G HA3 0.554 4.511 3.960 -0.005 0.000 0.294 309 G C -1.516 173.066 174.900 -0.529 0.000 1.369 309 G CA -0.868 43.693 45.100 -0.898 0.000 0.912 309 G HN 0.383 nan 8.290 nan 0.000 0.479 310 T N 1.331 115.667 114.554 -0.362 0.000 2.779 310 T HA 0.584 4.931 4.350 -0.005 0.000 0.280 310 T C 0.404 174.940 174.700 -0.274 0.000 0.987 310 T CA -0.220 61.714 62.100 -0.276 0.000 0.966 310 T CB 0.868 69.628 68.868 -0.181 0.000 0.933 310 T HN 0.616 nan 8.240 nan 0.000 0.442 311 I N -0.483 119.880 120.570 -0.344 0.000 3.133 311 I HA 0.745 4.912 4.170 -0.005 0.000 0.311 311 I C -1.493 174.266 176.117 -0.597 0.000 1.072 311 I CA -1.558 59.609 61.300 -0.221 0.000 1.015 311 I CB 1.776 39.769 38.000 -0.013 0.000 1.233 311 I HN 0.451 nan 8.210 nan 0.000 0.473 312 Y N 1.962 122.232 120.300 -0.050 0.000 2.361 312 Y HA 0.533 5.080 4.550 -0.005 0.000 0.337 312 Y C -0.371 175.409 175.900 -0.200 0.000 0.965 312 Y CA -0.720 57.319 58.100 -0.103 0.000 1.091 312 Y CB 1.893 40.319 38.460 -0.056 0.000 1.182 312 Y HN 0.323 nan 8.280 nan 0.000 0.450 313 L N 3.256 124.326 121.223 -0.253 0.000 2.410 313 L HA 0.298 4.635 4.340 -0.005 0.000 0.273 313 L C 1.241 177.965 176.870 -0.243 0.000 1.144 313 L CA 0.328 54.923 54.840 -0.408 0.000 0.863 313 L CB 0.312 41.958 42.059 -0.689 0.000 1.140 313 L HN 1.080 nan 8.230 nan 0.000 0.463 314 G N 2.312 110.994 108.800 -0.198 0.000 2.166 314 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.260 314 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.260 314 G C 0.966 175.826 174.900 -0.067 0.000 0.986 314 G CA 0.548 45.575 45.100 -0.122 0.000 0.683 314 G HN 1.431 nan 8.290 nan 0.000 0.527 315 G N -1.462 107.318 108.800 -0.033 0.000 2.166 315 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.260 315 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.260 315 G C 0.393 175.284 174.900 -0.015 0.000 0.986 315 G CA 1.100 46.201 45.100 0.002 0.000 0.683 315 G HN 0.957 nan 8.290 nan 0.000 0.527 316 K N 0.455 120.849 120.400 -0.010 0.000 2.258 316 K HA 0.342 4.659 4.320 -0.005 0.000 0.284 316 K C -1.168 175.439 176.600 0.012 0.000 1.051 316 K CA -2.038 54.237 56.287 -0.019 0.000 0.923 316 K CB 1.959 34.441 32.500 -0.029 0.000 1.046 316 K HN 0.097 nan 8.250 nan 0.000 0.474 317 P HA -0.138 nan 4.420 nan 0.000 0.223 317 P C 0.209 177.545 177.300 0.060 0.000 1.151 317 P CA 1.063 64.049 63.100 -0.189 0.000 0.787 317 P CB 0.276 31.863 31.700 -0.190 0.000 0.788 318 D N -1.024 119.436 120.400 0.099 0.000 2.336 318 D HA -0.030 4.607 4.640 -0.005 0.000 0.228 318 D C 0.542 176.978 176.300 0.228 0.000 1.120 318 D CA 0.077 54.170 54.000 0.155 0.000 0.839 318 D CB -0.525 40.337 40.800 0.103 0.000 0.932 318 D HN 0.211 nan 8.370 nan 0.000 0.509 319 Q N 1.281 121.219 119.800 0.229 0.000 2.628 319 Q HA 0.244 4.581 4.340 -0.005 0.000 0.397 319 Q C -2.471 173.570 176.000 0.068 0.000 0.916 319 Q CA -1.664 54.198 55.803 0.098 0.000 1.071 319 Q CB 1.683 30.272 28.738 -0.247 0.000 1.367 319 Q HN 0.257 nan 8.270 nan 0.000 0.404 320 P HA 0.184 nan 4.420 nan 0.000 0.271 320 P C -0.825 176.446 177.300 -0.049 0.000 1.218 320 P CA 0.155 63.099 63.100 -0.259 0.000 0.780 320 P CB 1.384 33.016 31.700 -0.113 0.000 0.901 321 A N 2.391 125.106 122.820 -0.175 0.000 2.539 321 A HA 0.575 4.892 4.320 -0.005 0.000 0.296 321 A C -1.057 176.522 177.584 -0.008 0.000 1.073 321 A CA -0.682 51.405 52.037 0.082 0.000 0.700 321 A CB 1.441 20.542 19.000 0.169 0.000 1.296 321 A HN 0.278 nan 8.150 nan 0.000 0.405 322 V N 2.089 122.050 119.914 0.078 0.000 2.394 322 V HA 0.395 4.512 4.120 -0.005 0.000 0.282 322 V C -0.096 175.943 176.094 -0.091 0.000 1.031 322 V CA -0.245 62.044 62.300 -0.019 0.000 0.881 322 V CB 1.324 33.167 31.823 0.035 0.000 0.982 322 V HN 0.725 nan 8.190 nan 0.000 0.451 323 I N 5.510 125.934 120.570 -0.245 0.000 2.312 323 I HA 0.447 4.614 4.170 -0.005 0.000 0.290 323 I C -0.006 175.846 176.117 -0.442 0.000 1.008 323 I CA -0.354 60.668 61.300 -0.464 0.000 1.226 323 I CB 0.529 38.243 38.000 -0.477 0.000 1.371 323 I HN 0.621 nan 8.210 nan 0.000 0.468 324 K N 6.221 126.316 120.400 -0.508 0.000 2.339 324 K HA 0.440 4.757 4.320 -0.005 0.000 0.264 324 K C -1.184 175.042 176.600 -0.623 0.000 0.986 324 K CA -0.398 55.484 56.287 -0.675 0.000 0.866 324 K CB 1.251 33.332 32.500 -0.697 0.000 1.103 324 K HN 0.567 nan 8.250 nan 0.000 0.441 325 T N 2.990 117.132 114.554 -0.686 0.000 2.779 325 T HA 0.293 4.640 4.350 -0.005 0.000 0.280 325 T C -0.807 173.289 174.700 -1.007 0.000 0.987 325 T CA -0.427 61.178 62.100 -0.826 0.000 0.966 325 T CB 1.520 69.841 68.868 -0.911 0.000 0.933 325 T HN 0.484 nan 8.240 nan 0.000 0.442 326 T N 3.533 117.500 114.554 -0.979 0.000 2.841 326 T HA 0.586 4.934 4.350 -0.005 0.000 0.283 326 T C -0.755 173.378 174.700 -0.945 0.000 1.000 326 T CA -0.545 61.039 62.100 -0.860 0.000 0.977 326 T CB 0.516 69.092 68.868 -0.487 0.000 0.979 326 T HN 0.301 nan 8.240 nan 0.000 0.446 327 F N 2.745 122.460 119.950 -0.391 0.000 2.410 327 F HA 0.401 4.926 4.527 -0.004 0.000 0.349 327 F C 1.107 176.823 175.800 -0.141 0.000 1.117 327 F CA -1.232 56.542 58.000 -0.377 0.000 1.104 327 F CB 0.419 38.957 39.000 -0.771 0.000 1.122 327 F HN 0.505 nan 8.300 nan 0.000 0.483 328 N N 1.898 120.667 118.700 0.113 0.000 2.740 328 N HA -0.236 4.501 4.740 -0.005 0.000 0.248 328 N C 0.938 176.479 175.510 0.051 0.000 1.062 328 N CA 0.603 53.732 53.050 0.131 0.000 0.704 328 N CB -0.983 37.640 38.487 0.226 0.000 0.968 328 N HN 0.719 nan 8.380 nan 0.000 0.547 329 Q N 0.007 119.794 119.800 -0.021 0.000 2.302 329 Q HA 0.087 4.424 4.340 -0.005 0.000 0.202 329 Q C -0.007 175.971 176.000 -0.037 0.000 0.936 329 Q CA 1.125 56.900 55.803 -0.047 0.000 0.886 329 Q CB 0.477 29.152 28.738 -0.106 0.000 0.986 329 Q HN 0.332 nan 8.270 nan 0.000 0.487 330 E N 0.115 120.298 120.200 -0.029 0.000 2.283 330 E HA 0.203 4.550 4.350 -0.005 0.000 0.271 330 E C -0.543 176.046 176.600 -0.018 0.000 1.031 330 E CA -0.185 56.195 56.400 -0.032 0.000 0.868 330 E CB 1.265 30.939 29.700 -0.042 0.000 1.094 330 E HN 0.033 nan 8.360 nan 0.000 0.401 331 T N -0.661 113.879 114.554 -0.022 0.000 2.847 331 T HA 0.437 4.784 4.350 -0.005 0.000 0.279 331 T C 0.770 175.460 174.700 -0.017 0.000 0.984 331 T CA 0.645 62.734 62.100 -0.018 0.000 0.988 331 T CB 0.287 69.143 68.868 -0.019 0.000 1.040 331 T HN 0.661 nan 8.240 nan 0.000 0.528 332 G N 0.498 109.290 108.800 -0.013 0.000 2.221 332 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.265 332 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.265 332 G C 0.354 175.252 174.900 -0.004 0.000 1.041 332 G CA 0.214 45.308 45.100 -0.010 0.000 0.807 332 G HN 1.696 nan 8.290 nan 0.000 0.502 333 C N -3.662 115.638 119.300 0.000 0.000 3.292 333 C HA 0.794 5.251 4.460 -0.005 0.000 0.338 333 C C 0.838 175.824 174.990 -0.008 0.000 1.323 333 C CA -0.039 58.993 59.018 0.023 0.000 1.232 333 C CB 1.534 29.300 27.740 0.043 0.000 1.517 333 C HN 0.371 nan 8.230 nan 0.000 0.470 334 E N -0.157 120.034 120.200 -0.015 0.000 2.140 334 E HA 0.275 4.622 4.350 -0.005 0.000 0.191 334 E C -0.312 176.033 176.600 -0.425 0.000 0.973 334 E CA 1.299 57.546 56.400 -0.254 0.000 0.829 334 E CB 0.088 29.595 29.700 -0.322 0.000 0.781 334 E HN 0.701 nan 8.360 nan 0.000 0.466 335 Y N -1.052 119.372 120.300 0.205 0.000 2.581 335 Y HA 0.543 5.090 4.550 -0.005 0.000 0.345 335 Y C -0.426 175.652 175.900 0.298 0.000 1.036 335 Y CA -0.904 57.341 58.100 0.243 0.000 1.042 335 Y CB 2.286 40.904 38.460 0.263 0.000 1.289 335 Y HN -0.078 nan 8.280 nan 0.000 0.471 336 S N 1.009 116.950 115.700 0.402 0.000 2.556 336 S HA 0.834 5.301 4.470 -0.005 0.000 0.271 336 S C -1.588 173.116 174.600 0.174 0.000 1.135 336 S CA -0.788 57.564 58.200 0.252 0.000 0.858 336 S CB 1.480 64.718 63.200 0.064 0.000 1.114 336 S HN 0.554 nan 8.310 nan 0.000 0.468 337 I N 1.800 122.414 120.570 0.072 0.000 2.447 337 I HA 0.425 4.593 4.170 -0.005 0.000 0.287 337 I C -0.657 175.194 176.117 -0.442 0.000 1.023 337 I CA -0.427 60.752 61.300 -0.201 0.000 1.083 337 I CB 2.383 40.316 38.000 -0.112 0.000 1.245 337 I HN 0.656 nan 8.210 nan 0.000 0.434 338 T N 5.989 120.180 114.554 -0.604 0.000 2.779 338 T HA 0.551 4.898 4.350 -0.005 0.000 0.280 338 T C -0.685 173.595 174.700 -0.700 0.000 0.987 338 T CA -0.327 61.471 62.100 -0.504 0.000 0.966 338 T CB 0.639 69.305 68.868 -0.336 0.000 0.933 338 T HN 0.094 nan 8.240 nan 0.000 0.442 339 F N 3.300 123.126 119.950 -0.206 0.000 2.402 339 F HA 0.403 4.927 4.527 -0.005 0.000 0.355 339 F C 0.716 176.298 175.800 -0.364 0.000 1.123 339 F CA -1.107 56.694 58.000 -0.333 0.000 1.021 339 F CB 1.001 39.897 39.000 -0.175 0.000 1.160 339 F HN 0.419 nan 8.300 nan 0.000 0.451 340 N N 3.991 122.472 118.700 -0.365 0.000 2.400 340 N HA 0.397 5.134 4.740 -0.005 0.000 0.288 340 N C -1.748 173.422 175.510 -0.567 0.000 1.024 340 N CA -0.252 52.588 53.050 -0.350 0.000 0.894 340 N CB 0.949 39.267 38.487 -0.281 0.000 1.173 340 N HN 0.336 nan 8.380 nan 0.000 0.487 341 F N 1.484 121.173 119.950 -0.437 0.000 2.444 341 F HA 0.352 4.876 4.527 -0.005 0.000 0.342 341 F C 0.614 176.241 175.800 -0.287 0.000 1.121 341 F CA -0.450 57.317 58.000 -0.389 0.000 0.997 341 F CB 1.787 40.342 39.000 -0.742 0.000 1.130 341 F HN 0.403 nan 8.300 nan 0.000 0.454 342 S N 2.457 118.256 115.700 0.164 0.000 2.579 342 S HA 0.842 5.309 4.470 -0.005 0.000 0.272 342 S C -1.605 173.232 174.600 0.394 0.000 1.141 342 S CA -0.884 57.369 58.200 0.088 0.000 0.843 342 S CB 1.834 64.965 63.200 -0.115 0.000 1.122 342 S HN 0.766 nan 8.310 nan 0.000 0.468 343 W N -0.106 121.259 121.300 0.107 0.000 3.075 343 W HA 0.729 5.386 4.660 -0.005 0.000 0.334 343 W C 0.172 176.708 176.519 0.029 0.000 1.243 343 W CA -0.347 57.068 57.345 0.116 0.000 1.170 343 W CB 0.768 30.406 29.460 0.298 0.000 1.452 343 W HN 0.736 nan 8.180 nan 0.000 0.572 344 S N -0.755 115.024 115.700 0.131 0.000 2.539 344 S HA 0.258 4.725 4.470 -0.005 0.000 0.226 344 S C 0.378 174.953 174.600 -0.040 0.000 1.054 344 S CA -0.327 57.862 58.200 -0.018 0.000 0.910 344 S CB -0.125 63.060 63.200 -0.024 0.000 0.818 344 S HN 0.421 nan 8.310 nan 0.000 0.490 345 K N 2.176 122.511 120.400 -0.108 0.000 2.319 345 K HA 0.234 4.551 4.320 -0.005 0.000 0.265 345 K C -0.610 175.791 176.600 -0.332 0.000 1.000 345 K CA 0.279 56.373 56.287 -0.321 0.000 0.943 345 K CB 0.157 32.283 32.500 -0.623 0.000 0.950 345 K HN 0.066 nan 8.250 nan 0.000 0.485 346 T N 3.264 117.688 114.554 -0.216 0.000 2.863 346 T HA 0.134 4.481 4.350 -0.005 0.000 0.299 346 T C -0.695 173.966 174.700 -0.064 0.000 0.973 346 T CA -0.186 61.872 62.100 -0.070 0.000 0.994 346 T CB -0.413 68.450 68.868 -0.008 0.000 0.961 346 T HN 0.190 nan 8.240 nan 0.000 0.552 347 Y N 2.111 122.509 120.300 0.163 0.000 2.304 347 Y HA 0.336 4.883 4.550 -0.005 0.000 0.328 347 Y C 0.885 176.821 175.900 0.060 0.000 1.123 347 Y CA -1.432 56.708 58.100 0.066 0.000 1.218 347 Y CB 0.678 39.117 38.460 -0.036 0.000 1.207 347 Y HN 0.515 nan 8.280 nan 0.000 0.495 348 E N 3.782 124.106 120.200 0.207 0.000 2.186 348 E HA 0.247 4.594 4.350 -0.005 0.000 0.255 348 E C -0.828 175.810 176.600 0.063 0.000 0.881 348 E CA -0.467 56.001 56.400 0.113 0.000 0.752 348 E CB 0.147 29.896 29.700 0.082 0.000 1.176 348 E HN 0.688 nan 8.360 nan 0.000 0.421 349 N N 2.065 120.788 118.700 0.038 0.000 2.738 349 N HA -0.139 4.598 4.740 -0.005 0.000 0.249 349 N C -1.245 174.233 175.510 -0.054 0.000 1.047 349 N CA 0.698 53.739 53.050 -0.015 0.000 0.707 349 N CB -1.209 37.267 38.487 -0.018 0.000 0.937 349 N HN 0.190 nan 8.380 nan 0.000 0.545 350 V N 0.395 120.266 119.914 -0.072 0.000 2.370 350 V HA 0.190 4.307 4.120 -0.005 0.000 0.283 350 V C 0.829 176.815 176.094 -0.179 0.000 1.023 350 V CA -0.750 61.450 62.300 -0.168 0.000 0.857 350 V CB 1.849 33.482 31.823 -0.316 0.000 0.985 350 V HN 0.229 nan 8.190 nan 0.000 0.443 351 E N 3.535 123.629 120.200 -0.178 0.000 2.344 351 E HA 0.126 4.473 4.350 -0.005 0.000 0.270 351 E C -0.752 175.775 176.600 -0.121 0.000 1.021 351 E CA -0.393 55.920 56.400 -0.145 0.000 0.887 351 E CB 0.575 30.199 29.700 -0.126 0.000 0.997 351 E HN 0.556 nan 8.360 nan 0.000 0.429 352 F N 5.063 124.937 119.950 -0.127 0.000 2.566 352 F HA 0.138 4.662 4.527 -0.005 0.000 0.349 352 F C -0.529 175.226 175.800 -0.075 0.000 1.245 352 F CA -0.233 57.691 58.000 -0.127 0.000 1.169 352 F CB 0.076 39.027 39.000 -0.083 0.000 1.470 352 F HN 0.395 nan 8.300 nan 0.000 0.634 353 E N 1.919 122.005 120.200 -0.190 0.000 2.278 353 E HA 0.434 4.781 4.350 -0.005 0.000 0.272 353 E C -0.823 175.666 176.600 -0.186 0.000 0.890 353 E CA -0.949 55.395 56.400 -0.093 0.000 0.770 353 E CB 1.331 31.015 29.700 -0.026 0.000 1.212 353 E HN 0.241 nan 8.360 nan 0.000 0.415 354 T N 0.186 114.672 114.554 -0.114 0.000 2.940 354 T HA 0.643 4.990 4.350 -0.005 0.000 0.288 354 T C 0.568 175.273 174.700 0.008 0.000 1.033 354 T CA -0.259 61.781 62.100 -0.100 0.000 1.033 354 T CB 1.249 70.103 68.868 -0.024 0.000 1.079 354 T HN 0.670 nan 8.240 nan 0.000 0.496 355 T N 0.612 115.197 114.554 0.051 0.000 2.701 355 T HA 0.420 4.767 4.350 -0.005 0.000 0.303 355 T C 0.341 175.135 174.700 0.156 0.000 1.030 355 T CA -0.738 61.430 62.100 0.112 0.000 1.010 355 T CB 0.118 69.089 68.868 0.171 0.000 1.007 355 T HN 0.647 nan 8.240 nan 0.000 0.532 356 S N 0.404 116.210 115.700 0.177 0.000 2.565 356 S HA 0.656 5.123 4.470 -0.005 0.000 0.290 356 S C -1.108 173.684 174.600 0.320 0.000 1.150 356 S CA -0.658 57.671 58.200 0.216 0.000 1.058 356 S CB 0.554 63.847 63.200 0.156 0.000 1.032 356 S HN 0.630 nan 8.310 nan 0.000 0.510 357 F N 1.528 121.583 119.950 0.175 0.000 2.556 357 F HA 0.537 5.062 4.527 -0.004 0.000 0.314 357 F C -0.440 175.527 175.800 0.278 0.000 1.106 357 F CA -0.368 57.762 58.000 0.216 0.000 0.911 357 F CB 1.555 40.684 39.000 0.216 0.000 1.190 357 F HN 0.427 nan 8.300 nan 0.000 0.448 358 T N 7.151 121.401 114.554 -0.506 0.000 2.824 358 T HA 0.687 5.034 4.350 -0.005 0.000 0.280 358 T C -0.983 173.307 174.700 -0.684 0.000 0.995 358 T CA -0.166 61.666 62.100 -0.447 0.000 1.009 358 T CB 0.832 69.577 68.868 -0.205 0.000 0.955 358 T HN 0.493 nan 8.240 nan 0.000 0.452 359 F N -0.335 119.363 119.950 -0.420 0.000 2.754 359 F HA 0.879 5.403 4.527 -0.004 0.000 0.320 359 F C -0.367 175.441 175.800 0.013 0.000 1.156 359 F CA -1.278 56.611 58.000 -0.184 0.000 0.950 359 F CB 1.136 40.138 39.000 0.004 0.000 1.388 359 F HN 0.553 nan 8.300 nan 0.000 0.485 360 S N -0.158 115.680 115.700 0.230 0.000 2.661 360 S HA 0.878 5.345 4.470 -0.005 0.000 0.285 360 S C -1.652 173.122 174.600 0.290 0.000 1.138 360 S CA -0.572 57.659 58.200 0.051 0.000 0.855 360 S CB 2.226 65.400 63.200 -0.043 0.000 1.136 360 S HN 1.517 nan 8.310 nan 0.000 0.484 361 Y N -1.389 118.913 120.300 0.002 0.000 2.638 361 Y HA 0.743 5.290 4.550 -0.004 0.000 0.335 361 Y C -1.328 174.546 175.900 -0.044 0.000 1.155 361 Y CA -1.661 56.381 58.100 -0.098 0.000 1.046 361 Y CB 0.475 38.501 38.460 -0.723 0.000 1.303 361 Y HN 0.687 nan 8.280 nan 0.000 0.460 362 I N 2.965 123.694 120.570 0.264 0.000 2.416 362 I HA 0.500 4.667 4.170 -0.005 0.000 0.288 362 I C 0.464 176.653 176.117 0.120 0.000 1.051 362 I CA -0.414 60.932 61.300 0.077 0.000 1.375 362 I CB 0.960 38.935 38.000 -0.041 0.000 1.407 362 I HN 0.826 nan 8.210 nan 0.000 0.516 363 A N 4.887 127.680 122.820 -0.046 0.000 2.340 363 A HA 0.192 4.509 4.320 -0.005 0.000 0.268 363 A C 0.920 178.484 177.584 -0.033 0.000 1.100 363 A CA -0.418 51.585 52.037 -0.056 0.000 0.803 363 A CB 0.943 19.823 19.000 -0.201 0.000 1.043 363 A HN 0.772 nan 8.150 nan 0.000 0.488 364 Q N 0.682 120.466 119.800 -0.026 0.000 2.124 364 Q HA -0.127 4.211 4.340 -0.005 0.000 0.202 364 Q C 0.542 176.533 176.000 -0.015 0.000 0.977 364 Q CA 2.393 58.195 55.803 -0.001 0.000 0.850 364 Q CB -0.057 28.661 28.738 -0.033 0.000 0.901 364 Q HN 0.886 nan 8.270 nan 0.000 0.429 365 E N 0.000 120.167 120.200 -0.055 0.000 2.725 365 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 365 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 365 E CB 0.000 29.685 29.700 -0.026 0.000 0.812 365 E HN 0.000 nan 8.360 nan 0.000 0.440