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 1ksx_1_J DATA FIRST_RESID 159 DATA SEQUENCE ATVFKLGLFK SLFLCSFHDI TRLFKNDKTT NQQWVLAVFG LAEVFFEASF DATA SEQUENCE ELLKKQCSFL QMQKRSHEGG TCAVYLICFN TAKSRETVRN LMANMLNVRE DATA SEQUENCE ECLMLQPPKI RGLSAALFWF KSSLSPATLK HGALPEWIRA QTTLN 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 159 A HA 0.000 nan 4.320 nan 0.000 0.244 159 A C 0.000 177.669 177.584 0.142 0.000 1.274 159 A CA 0.000 52.198 52.037 0.269 0.000 0.836 159 A CB 0.000 19.122 19.000 0.204 0.000 0.831 160 T N 0.027 114.622 114.554 0.067 0.000 2.721 160 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 160 T C 1.888 176.589 174.700 0.001 0.000 1.038 160 T CA 2.193 64.314 62.100 0.035 0.000 1.145 160 T CB -0.436 68.457 68.868 0.043 0.000 0.858 160 T HN 0.807 nan 8.240 nan 0.000 0.459 161 V N 0.472 120.361 119.914 -0.042 0.000 2.343 161 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 161 V C 1.958 177.961 176.094 -0.150 0.000 1.051 161 V CA 1.654 63.878 62.300 -0.126 0.000 1.036 161 V CB -0.702 30.970 31.823 -0.253 0.000 0.654 161 V HN 0.458 nan 8.190 nan 0.000 0.451 162 F N 0.702 120.623 119.950 -0.049 0.000 2.365 162 F HA -0.013 4.514 4.527 -0.000 0.000 0.300 162 F C 2.278 177.974 175.800 -0.172 0.000 1.090 162 F CA 1.568 59.517 58.000 -0.084 0.000 1.408 162 F CB -0.384 38.561 39.000 -0.091 0.000 1.060 162 F HN 0.197 nan 8.300 nan 0.000 0.534 163 K N 0.217 120.574 120.400 -0.071 0.000 1.991 163 K HA -0.067 4.253 4.320 -0.000 0.000 0.208 163 K C 2.041 178.630 176.600 -0.018 0.000 1.038 163 K CA 1.156 57.240 56.287 -0.338 0.000 0.943 163 K CB -0.772 31.605 32.500 -0.205 0.000 0.736 163 K HN 0.132 nan 8.250 nan 0.000 0.440 164 L N 0.889 122.135 121.223 0.039 0.000 2.030 164 L HA -0.291 4.049 4.340 -0.000 0.000 0.222 164 L C 2.575 179.566 176.870 0.201 0.000 1.082 164 L CA 1.819 56.720 54.840 0.102 0.000 0.785 164 L CB -1.191 40.897 42.059 0.049 0.000 0.895 164 L HN 0.478 nan 8.230 nan 0.000 0.439 165 G N -0.234 108.635 108.800 0.116 0.000 2.459 165 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 165 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 165 G C 1.513 176.513 174.900 0.167 0.000 1.183 165 G CA 0.928 46.104 45.100 0.127 0.000 0.776 165 G HN 0.244 nan 8.290 nan 0.000 0.552 166 L N -0.016 121.284 121.223 0.128 0.000 2.042 166 L HA 0.016 4.356 4.340 -0.000 0.000 0.210 166 L C 2.445 179.442 176.870 0.211 0.000 1.076 166 L CA 1.806 56.711 54.840 0.109 0.000 0.749 166 L CB -0.991 41.039 42.059 -0.047 0.000 0.893 166 L HN 0.248 nan 8.230 nan 0.000 0.432 167 F N 0.565 120.657 119.950 0.238 0.000 2.102 167 F HA -0.229 4.298 4.527 0.000 0.000 0.298 167 F C 2.586 178.589 175.800 0.339 0.000 1.105 167 F CA 2.345 60.596 58.000 0.419 0.000 1.239 167 F CB -0.380 38.884 39.000 0.439 0.000 0.991 167 F HN 0.129 nan 8.300 nan 0.000 0.474 168 K N -0.251 120.474 120.400 0.542 0.000 2.032 168 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 168 K C 2.522 179.220 176.600 0.164 0.000 1.048 168 K CA 1.613 58.121 56.287 0.369 0.000 0.927 168 K CB -0.633 32.044 32.500 0.294 0.000 0.712 168 K HN 0.330 nan 8.250 nan 0.000 0.441 169 S N 0.431 116.208 115.700 0.128 0.000 2.383 169 S HA -0.123 4.347 4.470 -0.000 0.000 0.229 169 S C 1.887 176.462 174.600 -0.042 0.000 1.030 169 S CA 1.200 59.449 58.200 0.081 0.000 1.002 169 S CB -0.135 63.144 63.200 0.132 0.000 0.829 169 S HN 0.352 nan 8.310 nan 0.000 0.467 170 L N -1.127 119.968 121.223 -0.213 0.000 2.162 170 L HA 0.199 4.539 4.340 -0.000 0.000 0.205 170 L C 1.506 177.914 176.870 -0.770 0.000 1.086 170 L CA 0.841 55.329 54.840 -0.585 0.000 0.778 170 L CB -0.127 41.441 42.059 -0.817 0.000 0.928 170 L HN 0.328 nan 8.230 nan 0.000 0.446 171 F N -1.296 118.494 119.950 -0.266 0.000 2.720 171 F HA 0.288 4.815 4.527 -0.000 0.000 0.301 171 F C 0.762 176.539 175.800 -0.038 0.000 1.103 171 F CA -0.347 57.520 58.000 -0.221 0.000 1.291 171 F CB 0.311 39.013 39.000 -0.496 0.000 1.086 171 F HN -0.223 nan 8.300 nan 0.000 0.592 172 L N 0.306 121.602 121.223 0.122 0.000 3.600 172 L HA -0.233 4.107 4.340 -0.000 0.000 0.424 172 L C -0.773 176.210 176.870 0.189 0.000 1.260 172 L CA 0.142 55.063 54.840 0.135 0.000 0.883 172 L CB -2.644 39.472 42.059 0.095 0.000 1.895 172 L HN 0.411 nan 8.230 nan 0.000 0.827 173 C N -3.337 116.121 119.300 0.263 0.000 3.259 173 C HA 0.444 4.904 4.460 -0.000 0.000 0.451 173 C C 0.486 175.686 174.990 0.351 0.000 0.923 173 C CA -0.483 58.688 59.018 0.254 0.000 1.168 173 C CB 0.735 28.605 27.740 0.217 0.000 1.590 173 C HN 0.516 nan 8.230 nan 0.000 0.644 174 S N 1.412 117.263 115.700 0.252 0.000 2.599 174 S HA 0.145 4.615 4.470 -0.000 0.000 0.303 174 S C 0.745 175.422 174.600 0.128 0.000 1.267 174 S CA 0.378 58.720 58.200 0.237 0.000 1.055 174 S CB -0.029 63.295 63.200 0.207 0.000 0.790 174 S HN 1.435 nan 8.310 nan 0.000 0.500 175 F N 5.352 125.135 119.950 -0.279 0.000 2.202 175 F HA -0.124 4.403 4.527 -0.000 0.000 0.301 175 F C 2.084 177.631 175.800 -0.422 0.000 1.082 175 F CA 2.042 59.567 58.000 -0.792 0.000 1.313 175 F CB -0.330 38.056 39.000 -1.023 0.000 1.024 175 F HN 0.813 nan 8.300 nan 0.000 0.495 176 H N -0.253 118.721 119.070 -0.160 0.000 2.456 176 H HA -0.117 4.439 4.556 -0.000 0.000 0.296 176 H C 1.468 176.682 175.328 -0.191 0.000 1.079 176 H CA 1.507 57.451 56.048 -0.174 0.000 1.322 176 H CB -0.482 29.254 29.762 -0.044 0.000 1.388 176 H HN 0.331 nan 8.280 nan 0.000 0.538 177 D N 0.826 121.203 120.400 -0.038 0.000 2.392 177 D HA -0.051 4.589 4.640 -0.000 0.000 0.228 177 D C 1.730 177.944 176.300 -0.145 0.000 1.003 177 D CA 0.655 54.620 54.000 -0.058 0.000 0.917 177 D CB 0.165 40.957 40.800 -0.014 0.000 0.890 177 D HN 0.629 nan 8.370 nan 0.000 0.532 178 I N -3.022 117.382 120.570 -0.276 0.000 4.442 178 I HA 0.157 4.327 4.170 -0.000 0.000 0.331 178 I C -0.123 175.876 176.117 -0.197 0.000 1.364 178 I CA -0.351 60.799 61.300 -0.249 0.000 1.207 178 I CB 0.825 38.523 38.000 -0.503 0.000 1.298 178 I HN -0.259 nan 8.210 nan 0.000 0.463 179 T N -0.007 114.360 114.554 -0.311 0.000 2.893 179 T HA 0.609 4.959 4.350 -0.000 0.000 0.293 179 T C -0.289 174.296 174.700 -0.192 0.000 1.027 179 T CA -0.742 61.172 62.100 -0.310 0.000 0.988 179 T CB 2.357 70.889 68.868 -0.560 0.000 1.043 179 T HN 0.467 nan 8.240 nan 0.000 0.461 180 R N 2.955 123.343 120.500 -0.186 0.000 2.404 180 R HA 0.640 4.980 4.340 -0.000 0.000 0.291 180 R C -0.354 175.930 176.300 -0.027 0.000 1.025 180 R CA -0.970 55.071 56.100 -0.097 0.000 0.991 180 R CB 0.496 30.736 30.300 -0.100 0.000 1.053 180 R HN 0.628 nan 8.270 nan 0.000 0.479 181 L N 2.729 123.989 121.223 0.061 0.000 2.490 181 L HA 0.143 4.483 4.340 -0.000 0.000 0.274 181 L C -0.463 176.593 176.870 0.310 0.000 1.201 181 L CA 0.383 55.308 54.840 0.142 0.000 0.869 181 L CB 0.045 42.163 42.059 0.098 0.000 1.123 181 L HN 0.577 nan 8.230 nan 0.000 0.484 182 F N 2.408 122.359 119.950 0.001 0.000 2.902 182 F HA 0.210 4.737 4.527 0.000 0.000 0.368 182 F C 0.654 176.486 175.800 0.053 0.000 1.202 182 F CA -1.324 56.677 58.000 0.002 0.000 1.109 182 F CB 1.158 40.149 39.000 -0.015 0.000 1.418 182 F HN 0.412 nan 8.300 nan 0.000 0.527 183 K N 0.173 120.645 120.400 0.121 0.000 2.522 183 K HA 0.140 4.459 4.320 -0.000 0.000 0.194 183 K C -0.027 176.624 176.600 0.086 0.000 1.026 183 K CA 0.148 56.495 56.287 0.101 0.000 1.119 183 K CB 0.243 32.775 32.500 0.054 0.000 0.856 183 K HN 0.227 nan 8.250 nan 0.000 0.513 184 N N 1.634 120.392 118.700 0.096 0.000 2.448 184 N HA 0.070 4.810 4.740 -0.000 0.000 0.279 184 N C -0.454 175.156 175.510 0.168 0.000 1.025 184 N CA -0.342 52.760 53.050 0.086 0.000 0.898 184 N CB 1.758 40.253 38.487 0.013 0.000 1.303 184 N HN 0.002 nan 8.380 nan 0.000 0.495 185 D N 1.648 122.137 120.400 0.148 0.000 2.309 185 D HA -0.097 4.543 4.640 -0.000 0.000 0.212 185 D C 0.725 177.114 176.300 0.150 0.000 0.968 185 D CA 0.958 55.056 54.000 0.163 0.000 0.882 185 D CB 0.626 41.481 40.800 0.092 0.000 0.918 185 D HN 0.475 nan 8.370 nan 0.000 0.503 186 K N 0.484 120.951 120.400 0.111 0.000 2.426 186 K HA 0.054 4.374 4.320 -0.000 0.000 0.193 186 K C 0.486 177.153 176.600 0.112 0.000 1.028 186 K CA 0.133 56.472 56.287 0.087 0.000 1.047 186 K CB 0.184 32.711 32.500 0.045 0.000 0.821 186 K HN 0.005 nan 8.250 nan 0.000 0.513 187 T N 3.093 117.735 114.554 0.146 0.000 2.799 187 T HA 0.060 4.410 4.350 -0.000 0.000 0.296 187 T C 0.505 175.402 174.700 0.329 0.000 0.947 187 T CA 0.039 62.205 62.100 0.111 0.000 1.141 187 T CB 0.775 69.578 68.868 -0.110 0.000 0.891 187 T HN 0.277 nan 8.240 nan 0.000 0.533 188 T N 1.891 116.598 114.554 0.254 0.000 2.922 188 T HA 0.649 4.999 4.350 -0.000 0.000 0.285 188 T C -0.276 174.632 174.700 0.348 0.000 1.005 188 T CA -0.876 61.428 62.100 0.340 0.000 1.061 188 T CB 1.239 70.226 68.868 0.199 0.000 1.007 188 T HN 0.534 nan 8.240 nan 0.000 0.502 189 N N 0.275 119.213 118.700 0.398 0.000 2.710 189 N HA 0.248 4.987 4.740 -0.000 0.000 0.257 189 N C 0.345 176.021 175.510 0.276 0.000 1.327 189 N CA -0.616 52.540 53.050 0.177 0.000 0.861 189 N CB 1.859 40.224 38.487 -0.202 0.000 1.532 189 N HN 0.704 nan 8.380 nan 0.000 0.499 190 Q N 0.053 119.946 119.800 0.155 0.000 2.089 190 Q HA 0.144 4.484 4.340 -0.000 0.000 0.195 190 Q C -0.276 175.897 176.000 0.287 0.000 0.963 190 Q CA 0.989 56.948 55.803 0.261 0.000 0.834 190 Q CB 0.216 29.050 28.738 0.159 0.000 0.906 190 Q HN 0.539 nan 8.270 nan 0.000 0.452 191 Q N -0.498 119.309 119.800 0.012 0.000 2.243 191 Q HA 0.243 4.583 4.340 -0.000 0.000 0.252 191 Q C -1.540 174.303 176.000 -0.261 0.000 0.909 191 Q CA -0.111 55.661 55.803 -0.052 0.000 0.922 191 Q CB 1.022 29.683 28.738 -0.128 0.000 1.215 191 Q HN 0.091 nan 8.270 nan 0.000 0.427 192 W N 0.838 122.105 121.300 -0.054 0.000 3.083 192 W HA 0.551 5.211 4.660 -0.000 0.000 0.333 192 W C -1.313 175.192 176.519 -0.023 0.000 1.217 192 W CA -0.601 56.718 57.345 -0.044 0.000 1.170 192 W CB 1.368 30.872 29.460 0.072 0.000 1.437 192 W HN 0.207 nan 8.180 nan 0.000 0.557 193 V N 3.522 123.622 119.914 0.309 0.000 2.444 193 V HA 0.483 4.603 4.120 -0.000 0.000 0.294 193 V C -1.092 175.248 176.094 0.410 0.000 1.022 193 V CA -0.908 61.572 62.300 0.300 0.000 0.850 193 V CB 1.246 33.193 31.823 0.205 0.000 0.992 193 V HN 0.358 nan 8.190 nan 0.000 0.426 194 L N 5.067 126.532 121.223 0.403 0.000 2.341 194 L HA 0.944 5.284 4.340 -0.000 0.000 0.278 194 L C -0.003 177.065 176.870 0.331 0.000 1.005 194 L CA -0.300 54.730 54.840 0.317 0.000 0.818 194 L CB 1.601 43.761 42.059 0.169 0.000 1.259 194 L HN 0.711 nan 8.230 nan 0.000 0.418 195 A N 5.375 128.248 122.820 0.088 0.000 2.291 195 A HA 0.759 5.079 4.320 -0.000 0.000 0.311 195 A C -1.282 176.061 177.584 -0.403 0.000 1.224 195 A CA -0.505 51.444 52.037 -0.146 0.000 0.821 195 A CB 1.009 19.707 19.000 -0.503 0.000 1.172 195 A HN 0.524 nan 8.150 nan 0.000 0.494 196 V N 2.445 122.165 119.914 -0.322 0.000 2.555 196 V HA 0.602 4.722 4.120 -0.000 0.000 0.302 196 V C -1.031 174.815 176.094 -0.413 0.000 1.038 196 V CA -0.436 61.697 62.300 -0.279 0.000 0.887 196 V CB 1.256 33.117 31.823 0.063 0.000 0.991 196 V HN 0.695 nan 8.190 nan 0.000 0.434 197 F N 1.665 121.681 119.950 0.111 0.000 2.482 197 F HA 0.719 5.246 4.527 -0.000 0.000 0.331 197 F C 0.970 176.811 175.800 0.069 0.000 1.115 197 F CA -0.437 57.616 58.000 0.087 0.000 0.955 197 F CB 1.722 40.762 39.000 0.067 0.000 1.136 197 F HN 0.771 nan 8.300 nan 0.000 0.452 198 G N 2.499 111.449 108.800 0.250 0.000 2.212 198 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.255 198 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.255 198 G C -0.733 174.251 174.900 0.140 0.000 1.062 198 G CA -0.590 44.605 45.100 0.158 0.000 0.815 198 G HN 0.628 nan 8.290 nan 0.000 0.497 199 L N 1.285 122.596 121.223 0.147 0.000 2.319 199 L HA 0.743 5.083 4.340 -0.000 0.000 0.280 199 L C 0.959 177.945 176.870 0.194 0.000 1.099 199 L CA -0.005 54.943 54.840 0.180 0.000 0.828 199 L CB 0.617 42.805 42.059 0.216 0.000 1.150 199 L HN 0.872 nan 8.230 nan 0.000 0.442 200 A N 3.972 126.954 122.820 0.271 0.000 2.520 200 A HA 0.162 4.482 4.320 -0.000 0.000 0.245 200 A C 1.227 178.954 177.584 0.237 0.000 1.072 200 A CA 0.148 52.345 52.037 0.267 0.000 0.761 200 A CB 0.038 19.289 19.000 0.419 0.000 1.004 200 A HN 0.908 nan 8.150 nan 0.000 0.499 201 E N 2.829 123.113 120.200 0.139 0.000 2.068 201 E HA -0.227 4.123 4.350 -0.000 0.000 0.207 201 E C 1.665 178.364 176.600 0.166 0.000 1.032 201 E CA 2.361 58.837 56.400 0.126 0.000 0.839 201 E CB -0.548 29.191 29.700 0.064 0.000 0.758 201 E HN 0.648 nan 8.360 nan 0.000 0.457 202 V N -0.375 119.570 119.914 0.052 0.000 2.231 202 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 202 V C 2.143 178.230 176.094 -0.012 0.000 1.054 202 V CA 2.554 64.823 62.300 -0.052 0.000 1.015 202 V CB -0.664 31.007 31.823 -0.252 0.000 0.638 202 V HN 0.417 nan 8.190 nan 0.000 0.444 203 F N -0.147 119.883 119.950 0.133 0.000 2.192 203 F HA -0.171 4.356 4.527 -0.000 0.000 0.301 203 F C 2.083 177.999 175.800 0.194 0.000 1.079 203 F CA 2.293 60.373 58.000 0.134 0.000 1.303 203 F CB -1.069 38.004 39.000 0.122 0.000 1.024 203 F HN 0.356 nan 8.300 nan 0.000 0.494 204 F N 1.281 121.396 119.950 0.274 0.000 2.051 204 F HA -0.180 4.346 4.527 -0.000 0.000 0.296 204 F C 2.327 178.251 175.800 0.207 0.000 1.122 204 F CA 1.890 60.035 58.000 0.241 0.000 1.201 204 F CB -0.783 38.309 39.000 0.154 0.000 0.978 204 F HN -0.025 nan 8.300 nan 0.000 0.472 205 E N 0.380 120.687 120.200 0.178 0.000 2.097 205 E HA -0.285 4.065 4.350 -0.000 0.000 0.196 205 E C 2.322 178.946 176.600 0.040 0.000 1.000 205 E CA 1.204 57.642 56.400 0.063 0.000 0.804 205 E CB -0.523 29.247 29.700 0.118 0.000 0.740 205 E HN 0.546 nan 8.360 nan 0.000 0.454 206 A N 1.580 124.435 122.820 0.058 0.000 1.841 206 A HA -0.218 4.102 4.320 -0.000 0.000 0.214 206 A C 2.397 180.004 177.584 0.037 0.000 1.195 206 A CA 2.079 54.141 52.037 0.042 0.000 0.611 206 A CB -0.873 18.167 19.000 0.067 0.000 0.835 206 A HN 0.350 nan 8.150 nan 0.000 0.443 207 S N -0.522 115.234 115.700 0.094 0.000 2.392 207 S HA -0.292 4.178 4.470 -0.000 0.000 0.232 207 S C 1.801 176.433 174.600 0.052 0.000 1.041 207 S CA 1.869 60.120 58.200 0.084 0.000 1.026 207 S CB -0.904 62.387 63.200 0.152 0.000 0.845 207 S HN 0.674 nan 8.310 nan 0.000 0.465 208 F N 3.126 122.995 119.950 -0.135 0.000 2.046 208 F HA -0.024 4.503 4.527 0.000 0.000 0.297 208 F C 2.472 178.177 175.800 -0.160 0.000 1.123 208 F CA 1.933 59.823 58.000 -0.183 0.000 1.199 208 F CB -0.772 38.047 39.000 -0.302 0.000 0.972 208 F HN 0.087 nan 8.300 nan 0.000 0.474 209 E N 0.568 120.428 120.200 -0.568 0.000 2.153 209 E HA -0.180 4.169 4.350 -0.000 0.000 0.194 209 E C 2.533 178.900 176.600 -0.388 0.000 0.988 209 E CA 0.906 56.936 56.400 -0.616 0.000 0.811 209 E CB -0.603 28.907 29.700 -0.316 0.000 0.746 209 E HN 0.478 nan 8.360 nan 0.000 0.466 210 L N 0.167 121.253 121.223 -0.228 0.000 2.095 210 L HA -0.084 4.256 4.340 -0.000 0.000 0.204 210 L C 2.369 179.162 176.870 -0.128 0.000 1.080 210 L CA 0.596 55.356 54.840 -0.134 0.000 0.759 210 L CB -0.151 41.875 42.059 -0.054 0.000 0.914 210 L HN 0.151 nan 8.230 nan 0.000 0.439 211 L N -0.443 120.702 121.223 -0.129 0.000 2.093 211 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 211 L C 2.562 179.333 176.870 -0.166 0.000 1.085 211 L CA 1.050 55.842 54.840 -0.080 0.000 0.755 211 L CB -0.588 41.450 42.059 -0.036 0.000 0.904 211 L HN 0.234 nan 8.230 nan 0.000 0.435 212 K N 0.666 120.844 120.400 -0.369 0.000 2.189 212 K HA -0.257 4.063 4.320 -0.000 0.000 0.207 212 K C 1.944 178.395 176.600 -0.248 0.000 1.046 212 K CA 1.523 57.479 56.287 -0.552 0.000 0.928 212 K CB -0.329 31.703 32.500 -0.780 0.000 0.720 212 K HN 0.408 nan 8.250 nan 0.000 0.458 213 K N 0.777 121.082 120.400 -0.158 0.000 2.209 213 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 213 K C 1.683 178.281 176.600 -0.002 0.000 1.048 213 K CA 1.371 57.618 56.287 -0.065 0.000 0.940 213 K CB 0.031 32.498 32.500 -0.055 0.000 0.729 213 K HN 0.453 nan 8.250 nan 0.000 0.451 214 Q N -0.925 118.890 119.800 0.024 0.000 2.110 214 Q HA 0.224 4.564 4.340 -0.000 0.000 0.232 214 Q C -0.547 175.551 176.000 0.164 0.000 0.810 214 Q CA -0.386 55.479 55.803 0.103 0.000 1.083 214 Q CB 0.496 29.312 28.738 0.130 0.000 1.193 214 Q HN 0.010 nan 8.270 nan 0.000 0.471 215 C N 0.781 120.143 119.300 0.103 0.000 2.634 215 C HA 0.502 4.962 4.460 -0.000 0.000 0.313 215 C C 1.588 176.685 174.990 0.178 0.000 1.198 215 C CA -0.139 58.944 59.018 0.108 0.000 1.605 215 C CB 1.969 29.709 27.740 -0.001 0.000 2.196 215 C HN 0.607 nan 8.230 nan 0.000 0.486 216 S N 0.556 116.362 115.700 0.178 0.000 2.478 216 S HA 0.199 4.669 4.470 -0.000 0.000 0.222 216 S C -0.085 174.651 174.600 0.228 0.000 1.008 216 S CA 0.456 58.765 58.200 0.181 0.000 0.928 216 S CB 0.088 63.378 63.200 0.151 0.000 0.781 216 S HN 0.783 nan 8.310 nan 0.000 0.518 217 F N 0.121 120.123 119.950 0.087 0.000 2.615 217 F HA 0.699 5.226 4.527 -0.000 0.000 0.312 217 F C -2.012 173.838 175.800 0.084 0.000 1.119 217 F CA -1.219 56.820 58.000 0.066 0.000 0.979 217 F CB 1.852 40.848 39.000 -0.007 0.000 1.266 217 F HN 0.097 nan 8.300 nan 0.000 0.444 218 L N 5.180 125.849 121.223 -0.923 0.000 2.493 218 L HA 0.556 4.896 4.340 -0.000 0.000 0.265 218 L C -1.807 174.648 176.870 -0.692 0.000 0.954 218 L CA -0.060 54.457 54.840 -0.539 0.000 0.844 218 L CB 2.205 44.197 42.059 -0.112 0.000 1.302 218 L HN 0.755 nan 8.230 nan 0.000 0.405 219 Q N 4.845 124.429 119.800 -0.361 0.000 2.274 219 Q HA 0.698 5.038 4.340 -0.000 0.000 0.268 219 Q C -1.835 174.118 176.000 -0.077 0.000 1.015 219 Q CA -0.509 55.178 55.803 -0.194 0.000 0.775 219 Q CB 1.815 30.564 28.738 0.018 0.000 1.256 219 Q HN 0.792 nan 8.270 nan 0.000 0.442 220 M N 2.476 121.980 119.600 -0.159 0.000 2.393 220 M HA 0.461 4.941 4.480 -0.000 0.000 0.316 220 M C -0.992 175.317 176.300 0.016 0.000 1.087 220 M CA -0.481 54.716 55.300 -0.172 0.000 0.937 220 M CB 2.482 34.839 32.600 -0.405 0.000 1.668 220 M HN 0.449 nan 8.290 nan 0.000 0.438 221 Q N 2.386 122.230 119.800 0.073 0.000 2.359 221 Q HA 0.525 4.865 4.340 -0.000 0.000 0.274 221 Q C -1.555 174.452 176.000 0.011 0.000 1.074 221 Q CA -0.714 55.132 55.803 0.072 0.000 0.810 221 Q CB 3.765 32.553 28.738 0.082 0.000 1.342 221 Q HN 0.598 nan 8.270 nan 0.000 0.427 222 K N 2.807 123.117 120.400 -0.151 0.000 2.541 222 K HA 0.496 4.816 4.320 -0.000 0.000 0.250 222 K C -1.251 175.232 176.600 -0.195 0.000 0.950 222 K CA -0.319 55.788 56.287 -0.299 0.000 0.805 222 K CB 1.499 33.425 32.500 -0.958 0.000 1.166 222 K HN 0.534 nan 8.250 nan 0.000 0.430 223 R N 1.251 121.645 120.500 -0.176 0.000 2.854 223 R HA 0.558 4.898 4.340 -0.000 0.000 0.271 223 R C -1.113 174.994 176.300 -0.321 0.000 0.996 223 R CA -0.706 55.204 56.100 -0.316 0.000 0.961 223 R CB 2.200 32.150 30.300 -0.584 0.000 1.182 223 R HN 0.908 nan 8.270 nan 0.000 0.479 224 S N 0.003 115.525 115.700 -0.296 0.000 2.615 224 S HA 0.478 4.948 4.470 -0.000 0.000 0.268 224 S C -1.105 173.406 174.600 -0.148 0.000 1.146 224 S CA -1.093 56.954 58.200 -0.256 0.000 0.818 224 S CB 1.806 64.931 63.200 -0.124 0.000 1.111 224 S HN 0.989 nan 8.310 nan 0.000 0.465 225 H N -1.072 117.953 119.070 -0.075 0.000 2.954 225 H HA 0.449 5.005 4.556 -0.000 0.000 0.262 225 H C -0.545 174.759 175.328 -0.041 0.000 1.515 225 H CA -0.613 55.399 56.048 -0.060 0.000 1.179 225 H CB 0.222 29.943 29.762 -0.069 0.000 1.888 225 H HN 0.633 nan 8.280 nan 0.000 0.645 226 E N 0.888 121.125 120.200 0.062 0.000 2.357 226 E HA 0.075 4.425 4.350 -0.000 0.000 0.194 226 E C 0.547 177.128 176.600 -0.032 0.000 1.177 226 E CA 0.726 57.114 56.400 -0.020 0.000 0.998 226 E CB -0.131 29.520 29.700 -0.082 0.000 1.106 226 E HN 0.718 nan 8.360 nan 0.000 0.470 227 G N -0.618 108.287 108.800 0.176 0.000 2.663 227 G HA2 0.447 4.407 3.960 -0.000 0.000 0.200 227 G HA3 0.447 4.407 3.960 -0.000 0.000 0.200 227 G C 0.447 175.456 174.900 0.182 0.000 1.114 227 G CA 0.224 45.414 45.100 0.150 0.000 0.861 227 G HN 0.630 nan 8.290 nan 0.000 0.702 228 G N -0.798 108.130 108.800 0.213 0.000 2.336 228 G HA2 0.515 4.475 3.960 -0.000 0.000 0.300 228 G HA3 0.515 4.475 3.960 -0.000 0.000 0.300 228 G C -0.884 174.027 174.900 0.018 0.000 1.375 228 G CA 0.177 45.328 45.100 0.084 0.000 0.885 228 G HN 0.890 nan 8.290 nan 0.000 0.599 229 T N -2.632 111.954 114.554 0.052 0.000 2.856 229 T HA 0.720 5.070 4.350 -0.000 0.000 0.283 229 T C -0.524 174.259 174.700 0.138 0.000 1.008 229 T CA -0.412 61.702 62.100 0.023 0.000 0.997 229 T CB 1.625 70.506 68.868 0.022 0.000 0.992 229 T HN 2.084 nan 8.240 nan 0.000 0.454 230 C N 2.288 121.633 119.300 0.074 0.000 2.891 230 C HA 0.872 5.332 4.460 -0.000 0.000 0.342 230 C C -0.544 174.539 174.990 0.156 0.000 1.126 230 C CA -0.023 59.098 59.018 0.172 0.000 1.322 230 C CB 0.262 28.234 27.740 0.387 0.000 1.763 230 C HN 1.425 nan 8.230 nan 0.000 0.491 231 A N 3.744 126.650 122.820 0.143 0.000 2.384 231 A HA 0.944 5.264 4.320 -0.000 0.000 0.312 231 A C -0.599 177.132 177.584 0.244 0.000 1.113 231 A CA -0.156 51.985 52.037 0.174 0.000 0.779 231 A CB 1.543 20.601 19.000 0.097 0.000 1.307 231 A HN 2.105 nan 8.150 nan 0.000 0.436 232 V N -1.543 118.482 119.914 0.184 0.000 2.735 232 V HA 0.825 4.945 4.120 -0.000 0.000 0.310 232 V C -1.424 174.804 176.094 0.224 0.000 1.061 232 V CA -0.820 61.641 62.300 0.268 0.000 0.913 232 V CB 1.050 32.982 31.823 0.182 0.000 1.005 232 V HN 0.743 nan 8.190 nan 0.000 0.428 233 Y N 3.520 123.993 120.300 0.289 0.000 2.462 233 Y HA 0.780 5.330 4.550 0.000 0.000 0.346 233 Y C -0.439 175.553 175.900 0.154 0.000 0.976 233 Y CA -1.006 57.216 58.100 0.202 0.000 1.044 233 Y CB 2.300 40.837 38.460 0.129 0.000 1.230 233 Y HN 0.733 nan 8.280 nan 0.000 0.455 234 L N 5.356 126.674 121.223 0.158 0.000 2.337 234 L HA 0.608 4.948 4.340 -0.000 0.000 0.269 234 L C -1.427 175.457 176.870 0.022 0.000 1.018 234 L CA -0.410 54.376 54.840 -0.090 0.000 0.876 234 L CB 0.033 41.798 42.059 -0.491 0.000 1.236 234 L HN 0.507 nan 8.230 nan 0.000 0.436 235 I N 3.938 124.512 120.570 0.006 0.000 2.412 235 I HA 0.337 4.507 4.170 -0.000 0.000 0.296 235 I C -0.423 175.607 176.117 -0.144 0.000 0.987 235 I CA -0.540 60.657 61.300 -0.171 0.000 1.180 235 I CB 1.741 39.429 38.000 -0.520 0.000 1.340 235 I HN 0.588 nan 8.210 nan 0.000 0.455 236 C N 7.628 126.864 119.300 -0.107 0.000 2.621 236 C HA 0.467 4.927 4.460 -0.000 0.000 0.272 236 C C -0.070 174.936 174.990 0.028 0.000 1.119 236 C CA -0.785 58.256 59.018 0.039 0.000 1.593 236 C CB -1.352 26.503 27.740 0.191 0.000 1.749 236 C HN 0.536 nan 8.230 nan 0.000 0.420 237 F N 3.843 123.896 119.950 0.171 0.000 2.563 237 F HA 0.160 4.687 4.527 0.000 0.000 0.363 237 F C 1.786 177.653 175.800 0.112 0.000 1.123 237 F CA 0.504 58.581 58.000 0.128 0.000 1.307 237 F CB 0.521 39.599 39.000 0.129 0.000 1.115 237 F HN 0.522 nan 8.300 nan 0.000 0.592 238 N N 0.429 119.300 118.700 0.286 0.000 2.381 238 N HA -0.098 4.642 4.740 -0.000 0.000 0.182 238 N C 0.550 176.160 175.510 0.167 0.000 1.025 238 N CA 0.933 54.093 53.050 0.183 0.000 0.888 238 N CB 0.012 38.581 38.487 0.137 0.000 0.965 238 N HN 0.458 nan 8.380 nan 0.000 0.438 239 T N 0.045 114.713 114.554 0.190 0.000 2.885 239 T HA 0.581 4.931 4.350 -0.000 0.000 0.285 239 T C -0.563 174.230 174.700 0.155 0.000 1.019 239 T CA -0.738 61.438 62.100 0.126 0.000 1.010 239 T CB 2.050 70.953 68.868 0.057 0.000 1.022 239 T HN 0.120 nan 8.240 nan 0.000 0.466 240 A N 3.315 126.212 122.820 0.128 0.000 2.445 240 A HA 0.606 4.926 4.320 -0.000 0.000 0.242 240 A C -0.179 177.477 177.584 0.121 0.000 1.075 240 A CA 0.114 52.251 52.037 0.166 0.000 0.777 240 A CB 0.131 19.211 19.000 0.133 0.000 1.013 240 A HN 0.778 nan 8.150 nan 0.000 0.493 241 K N 1.073 121.600 120.400 0.213 0.000 2.550 241 K HA 0.384 4.704 4.320 -0.000 0.000 0.252 241 K C -0.572 176.176 176.600 0.245 0.000 0.943 241 K CA -0.429 55.899 56.287 0.069 0.000 0.806 241 K CB 2.159 34.498 32.500 -0.268 0.000 1.289 241 K HN 0.830 nan 8.250 nan 0.000 0.435 242 S N 0.982 116.761 115.700 0.132 0.000 2.603 242 S HA 0.185 4.655 4.470 -0.000 0.000 0.268 242 S C 1.133 175.704 174.600 -0.048 0.000 1.317 242 S CA -0.658 57.676 58.200 0.223 0.000 1.012 242 S CB 1.670 64.946 63.200 0.128 0.000 0.926 242 S HN 0.788 nan 8.310 nan 0.000 0.539 243 R N 0.749 121.240 120.500 -0.015 0.000 2.117 243 R HA -0.155 4.185 4.340 -0.000 0.000 0.243 243 R C 1.929 178.076 176.300 -0.255 0.000 1.143 243 R CA 1.734 57.579 56.100 -0.425 0.000 0.968 243 R CB -0.362 29.920 30.300 -0.031 0.000 0.863 243 R HN 0.817 nan 8.270 nan 0.000 0.444 244 E N -0.311 119.832 120.200 -0.094 0.000 2.048 244 E HA -0.229 4.121 4.350 -0.000 0.000 0.202 244 E C 1.911 178.427 176.600 -0.140 0.000 1.021 244 E CA 2.312 58.663 56.400 -0.081 0.000 0.825 244 E CB -0.411 29.268 29.700 -0.034 0.000 0.756 244 E HN 0.430 nan 8.360 nan 0.000 0.454 245 T N 1.468 115.925 114.554 -0.162 0.000 2.595 245 T HA -0.143 4.207 4.350 -0.000 0.000 0.264 245 T C 2.210 176.736 174.700 -0.291 0.000 1.058 245 T CA 1.810 63.787 62.100 -0.205 0.000 1.166 245 T CB -0.529 68.212 68.868 -0.211 0.000 0.863 245 T HN -0.014 nan 8.240 nan 0.000 0.415 246 V N 1.622 121.278 119.914 -0.431 0.000 2.453 246 V HA -0.223 3.897 4.120 -0.000 0.000 0.252 246 V C 2.569 178.477 176.094 -0.310 0.000 1.068 246 V CA 1.910 63.933 62.300 -0.462 0.000 1.070 246 V CB -0.763 30.638 31.823 -0.703 0.000 0.664 246 V HN 0.361 nan 8.190 nan 0.000 0.461 247 R N 0.323 120.654 120.500 -0.282 0.000 2.080 247 R HA -0.177 4.163 4.340 -0.000 0.000 0.236 247 R C 2.352 178.565 176.300 -0.146 0.000 1.137 247 R CA 2.017 58.007 56.100 -0.183 0.000 0.943 247 R CB -0.315 29.901 30.300 -0.140 0.000 0.846 247 R HN 0.574 nan 8.270 nan 0.000 0.431 248 N N 0.649 119.263 118.700 -0.144 0.000 2.039 248 N HA -0.192 4.548 4.740 -0.000 0.000 0.193 248 N C 1.857 177.292 175.510 -0.125 0.000 1.044 248 N CA 1.495 54.475 53.050 -0.117 0.000 0.847 248 N CB -0.342 38.080 38.487 -0.108 0.000 1.030 248 N HN 0.156 nan 8.380 nan 0.000 0.422 249 L N 1.479 122.610 121.223 -0.153 0.000 1.971 249 L HA -0.146 4.194 4.340 -0.000 0.000 0.215 249 L C 2.106 178.904 176.870 -0.121 0.000 1.072 249 L CA 1.806 56.561 54.840 -0.142 0.000 0.758 249 L CB -0.768 41.176 42.059 -0.193 0.000 0.889 249 L HN 0.109 nan 8.230 nan 0.000 0.433 250 M N -0.486 119.033 119.600 -0.135 0.000 2.319 250 M HA -0.007 4.473 4.480 -0.000 0.000 0.265 250 M C 2.337 178.559 176.300 -0.130 0.000 1.068 250 M CA 1.394 56.612 55.300 -0.137 0.000 1.118 250 M CB -1.869 30.631 32.600 -0.167 0.000 1.395 250 M HN 0.507 nan 8.290 nan 0.000 0.435 251 A N 0.918 123.666 122.820 -0.120 0.000 1.835 251 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 251 A C 2.098 179.604 177.584 -0.130 0.000 1.199 251 A CA 2.305 54.277 52.037 -0.109 0.000 0.615 251 A CB -1.167 17.779 19.000 -0.090 0.000 0.838 251 A HN 0.529 nan 8.150 nan 0.000 0.444 252 N N -0.946 117.684 118.700 -0.117 0.000 2.223 252 N HA -0.149 4.591 4.740 -0.000 0.000 0.185 252 N C 1.771 177.198 175.510 -0.138 0.000 1.016 252 N CA 1.827 54.805 53.050 -0.120 0.000 0.863 252 N CB -0.283 38.154 38.487 -0.083 0.000 0.983 252 N HN 0.546 nan 8.380 nan 0.000 0.429 253 M N -0.412 119.120 119.600 -0.113 0.000 2.132 253 M HA -0.036 4.444 4.480 -0.000 0.000 0.263 253 M C 1.236 177.468 176.300 -0.114 0.000 1.065 253 M CA 1.310 56.567 55.300 -0.072 0.000 1.122 253 M CB 0.068 32.641 32.600 -0.045 0.000 1.365 253 M HN 0.213 nan 8.290 nan 0.000 0.411 254 L N -0.149 120.970 121.223 -0.173 0.000 2.446 254 L HA 0.043 4.383 4.340 -0.000 0.000 0.219 254 L C 0.378 176.893 176.870 -0.591 0.000 1.116 254 L CA -0.015 54.703 54.840 -0.203 0.000 0.844 254 L CB -0.490 41.532 42.059 -0.062 0.000 0.970 254 L HN 0.502 nan 8.230 nan 0.000 0.457 255 N N 0.489 118.862 118.700 -0.546 0.000 2.643 255 N HA -0.150 4.590 4.740 -0.000 0.000 0.267 255 N C -0.935 174.384 175.510 -0.319 0.000 1.158 255 N CA 0.763 53.467 53.050 -0.577 0.000 0.684 255 N CB -0.824 36.910 38.487 -1.255 0.000 0.879 255 N HN 0.207 nan 8.380 nan 0.000 0.553 256 V N -1.229 118.579 119.914 -0.176 0.000 3.242 256 V HA 0.670 4.790 4.120 -0.000 0.000 0.298 256 V C 0.199 176.260 176.094 -0.055 0.000 1.352 256 V CA -1.257 60.995 62.300 -0.079 0.000 1.052 256 V CB 1.721 33.522 31.823 -0.037 0.000 1.101 256 V HN 0.300 nan 8.190 nan 0.000 0.446 257 R N 0.740 121.228 120.500 -0.020 0.000 2.641 257 R HA 0.321 4.661 4.340 -0.000 0.000 0.269 257 R C 1.174 177.469 176.300 -0.008 0.000 1.074 257 R CA 0.060 56.152 56.100 -0.014 0.000 1.133 257 R CB 0.747 31.048 30.300 0.002 0.000 1.029 257 R HN 0.898 nan 8.270 nan 0.000 0.488 258 E N 1.621 121.812 120.200 -0.016 0.000 2.233 258 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 258 E C 1.142 177.750 176.600 0.013 0.000 1.004 258 E CA 1.452 57.843 56.400 -0.015 0.000 0.819 258 E CB 0.104 29.793 29.700 -0.019 0.000 0.738 258 E HN 0.496 nan 8.360 nan 0.000 0.478 259 E N -0.157 120.059 120.200 0.026 0.000 2.209 259 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 259 E C 1.460 178.118 176.600 0.095 0.000 0.993 259 E CA 0.808 57.239 56.400 0.051 0.000 0.819 259 E CB -0.161 29.564 29.700 0.042 0.000 0.745 259 E HN 0.248 nan 8.360 nan 0.000 0.477 260 C N 0.563 119.922 119.300 0.099 0.000 2.578 260 C HA 0.232 4.692 4.460 -0.000 0.000 0.285 260 C C 0.324 175.403 174.990 0.148 0.000 1.297 260 C CA -0.398 58.730 59.018 0.184 0.000 1.690 260 C CB -1.567 26.260 27.740 0.145 0.000 1.773 260 C HN 0.166 nan 8.230 nan 0.000 0.594 261 L N 0.334 121.602 121.223 0.076 0.000 2.365 261 L HA 0.583 4.923 4.340 -0.000 0.000 0.273 261 L C -0.260 176.610 176.870 -0.001 0.000 1.000 261 L CA -0.295 54.541 54.840 -0.006 0.000 0.819 261 L CB 1.349 43.386 42.059 -0.036 0.000 1.284 261 L HN 0.023 nan 8.230 nan 0.000 0.418 262 M N 4.680 124.234 119.600 -0.075 0.000 2.190 262 M HA 0.530 5.010 4.480 -0.000 0.000 0.312 262 M C -1.353 174.990 176.300 0.072 0.000 0.990 262 M CA -0.376 54.868 55.300 -0.092 0.000 0.927 262 M CB 2.091 34.411 32.600 -0.466 0.000 1.571 262 M HN 0.448 nan 8.290 nan 0.000 0.427 263 L N 4.032 125.368 121.223 0.190 0.000 2.406 263 L HA 0.552 4.892 4.340 -0.000 0.000 0.272 263 L C -0.767 176.391 176.870 0.481 0.000 0.980 263 L CA -0.632 54.403 54.840 0.324 0.000 0.831 263 L CB 1.908 44.027 42.059 0.100 0.000 1.253 263 L HN 0.580 nan 8.230 nan 0.000 0.406 264 Q N 3.658 123.739 119.800 0.469 0.000 2.391 264 Q HA 0.466 4.806 4.340 -0.000 0.000 0.279 264 Q C -2.695 173.211 176.000 -0.157 0.000 1.028 264 Q CA -1.710 54.178 55.803 0.141 0.000 0.836 264 Q CB 3.257 32.015 28.738 0.033 0.000 1.414 264 Q HN 0.233 nan 8.270 nan 0.000 0.397 265 P HA 0.161 nan 4.420 nan 0.000 0.272 265 P C -2.443 174.570 177.300 -0.479 0.000 1.223 265 P CA -1.057 61.524 63.100 -0.866 0.000 0.784 265 P CB 0.082 30.928 31.700 -1.423 0.000 0.923 266 P HA 0.019 nan 4.420 nan 0.000 0.271 266 P C -0.308 176.802 177.300 -0.316 0.000 1.238 266 P CA 0.041 62.990 63.100 -0.253 0.000 0.794 266 P CB 0.575 32.117 31.700 -0.262 0.000 0.959 267 K N 2.510 122.816 120.400 -0.157 0.000 2.244 267 K HA 0.111 4.431 4.320 -0.000 0.000 0.263 267 K C 1.469 177.976 176.600 -0.154 0.000 1.103 267 K CA -0.556 55.651 56.287 -0.134 0.000 0.966 267 K CB -0.205 32.270 32.500 -0.041 0.000 1.429 267 K HN 0.256 nan 8.250 nan 0.000 0.434 268 I N 0.846 121.155 120.570 -0.435 0.000 2.286 268 I HA -0.019 4.151 4.170 -0.000 0.000 0.245 268 I C 0.530 176.650 176.117 0.007 0.000 1.104 268 I CA 0.995 61.941 61.300 -0.591 0.000 1.397 268 I CB -0.866 36.580 38.000 -0.923 0.000 1.072 268 I HN 0.372 nan 8.210 nan 0.000 0.417 269 R N 2.042 122.525 120.500 -0.028 0.000 2.204 269 R HA 0.574 4.914 4.340 -0.000 0.000 0.341 269 R C -0.420 175.916 176.300 0.059 0.000 1.035 269 R CA 0.250 56.376 56.100 0.043 0.000 0.887 269 R CB -0.205 30.095 30.300 0.000 0.000 1.114 269 R HN 0.636 nan 8.270 nan 0.000 0.473 270 G N 4.731 113.593 108.800 0.103 0.000 2.733 270 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.223 270 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.223 270 G C 0.083 175.046 174.900 0.104 0.000 3.546 270 G CA -0.310 44.839 45.100 0.082 0.000 0.654 270 G HN 0.587 nan 8.290 nan 0.000 0.432 271 L N 1.511 122.785 121.223 0.085 0.000 2.166 271 L HA -0.255 4.085 4.340 -0.000 0.000 0.228 271 L C 2.678 179.591 176.870 0.071 0.000 1.101 271 L CA 3.665 58.546 54.840 0.069 0.000 0.821 271 L CB -0.848 41.227 42.059 0.027 0.000 0.908 271 L HN 0.766 nan 8.230 nan 0.000 0.447 272 S N -1.284 114.451 115.700 0.060 0.000 2.414 272 S HA -0.286 4.183 4.470 -0.000 0.000 0.225 272 S C 2.078 176.727 174.600 0.083 0.000 1.041 272 S CA 2.338 60.573 58.200 0.057 0.000 1.114 272 S CB -0.888 62.339 63.200 0.044 0.000 1.064 272 S HN 0.805 nan 8.310 nan 0.000 0.420 273 A N 1.867 124.740 122.820 0.087 0.000 1.884 273 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 273 A C 2.555 180.259 177.584 0.200 0.000 1.197 273 A CA 2.673 54.766 52.037 0.094 0.000 0.637 273 A CB -1.731 17.335 19.000 0.111 0.000 0.827 273 A HN 1.072 nan 8.150 nan 0.000 0.450 274 A N -0.801 122.203 122.820 0.306 0.000 2.009 274 A HA -0.180 4.140 4.320 -0.000 0.000 0.222 274 A C 2.167 179.905 177.584 0.257 0.000 1.175 274 A CA 1.834 54.092 52.037 0.368 0.000 0.651 274 A CB -0.624 18.538 19.000 0.270 0.000 0.815 274 A HN 0.534 nan 8.150 nan 0.000 0.459 275 L N -2.499 118.821 121.223 0.162 0.000 2.179 275 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 275 L C 2.313 179.276 176.870 0.154 0.000 1.096 275 L CA 0.941 55.869 54.840 0.146 0.000 0.779 275 L CB -0.398 41.696 42.059 0.058 0.000 0.922 275 L HN 0.521 nan 8.230 nan 0.000 0.443 276 F N 0.547 120.414 119.950 -0.137 0.000 2.045 276 F HA -0.333 4.194 4.527 0.000 0.000 0.297 276 F C 1.965 177.573 175.800 -0.320 0.000 1.114 276 F CA 2.073 59.861 58.000 -0.354 0.000 1.207 276 F CB -0.590 37.959 39.000 -0.752 0.000 0.964 276 F HN 0.024 nan 8.300 nan 0.000 0.486 277 W N -0.872 120.545 121.300 0.195 0.000 2.358 277 W HA -0.147 4.512 4.660 -0.000 0.000 0.303 277 W C 2.434 178.930 176.519 -0.039 0.000 1.208 277 W CA 0.944 58.313 57.345 0.039 0.000 1.274 277 W CB -1.225 28.297 29.460 0.104 0.000 1.138 277 W HN 0.147 nan 8.180 nan 0.000 0.515 278 F N 2.132 122.138 119.950 0.093 0.000 2.043 278 F HA -0.297 4.230 4.527 -0.001 0.000 0.297 278 F C 2.622 178.398 175.800 -0.040 0.000 1.121 278 F CA 2.553 60.564 58.000 0.018 0.000 1.199 278 F CB -0.715 38.286 39.000 0.001 0.000 0.968 278 F HN -0.228 nan 8.300 nan 0.000 0.478 279 K N 0.077 120.556 120.400 0.132 0.000 2.020 279 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 279 K C 2.183 178.667 176.600 -0.193 0.000 1.050 279 K CA 2.169 58.447 56.287 -0.015 0.000 0.929 279 K CB -0.510 31.972 32.500 -0.030 0.000 0.714 279 K HN 0.333 nan 8.250 nan 0.000 0.443 280 S N 0.643 116.176 115.700 -0.279 0.000 2.387 280 S HA -0.147 4.323 4.470 -0.000 0.000 0.230 280 S C 1.788 176.289 174.600 -0.165 0.000 1.035 280 S CA 1.630 59.671 58.200 -0.264 0.000 1.014 280 S CB -0.366 62.625 63.200 -0.348 0.000 0.836 280 S HN 0.609 nan 8.310 nan 0.000 0.466 281 S N 0.799 116.397 115.700 -0.171 0.000 2.727 281 S HA 0.184 4.654 4.470 -0.000 0.000 0.226 281 S C 1.101 175.553 174.600 -0.245 0.000 0.963 281 S CA 0.249 58.344 58.200 -0.176 0.000 0.950 281 S CB -0.494 62.596 63.200 -0.184 0.000 0.779 281 S HN 0.439 nan 8.310 nan 0.000 0.532 282 L N 0.623 121.701 121.223 -0.242 0.000 2.664 282 L HA 0.326 4.666 4.340 -0.000 0.000 0.233 282 L C 1.079 177.874 176.870 -0.125 0.000 1.113 282 L CA -0.122 54.595 54.840 -0.205 0.000 0.896 282 L CB 0.301 42.237 42.059 -0.206 0.000 1.163 282 L HN 0.312 nan 8.230 nan 0.000 0.497 283 S N 0.770 116.403 115.700 -0.112 0.000 2.508 283 S HA 0.313 4.783 4.470 -0.000 0.000 0.284 283 S C -1.333 173.222 174.600 -0.075 0.000 1.192 283 S CA -1.401 56.750 58.200 -0.082 0.000 1.070 283 S CB 1.142 64.297 63.200 -0.076 0.000 1.004 283 S HN -0.035 nan 8.310 nan 0.000 0.493 284 P HA 0.062 nan 4.420 nan 0.000 0.225 284 P C 0.542 177.811 177.300 -0.053 0.000 1.156 284 P CA 0.520 63.588 63.100 -0.054 0.000 0.787 284 P CB -0.063 31.613 31.700 -0.041 0.000 0.802 285 A N -0.143 122.648 122.820 -0.049 0.000 2.416 285 A HA 0.252 4.572 4.320 -0.000 0.000 0.252 285 A C 0.360 177.918 177.584 -0.044 0.000 1.353 285 A CA 0.331 52.343 52.037 -0.041 0.000 0.996 285 A CB -1.037 17.939 19.000 -0.040 0.000 0.961 285 A HN 0.119 nan 8.150 nan 0.000 0.523 286 T N 0.225 114.738 114.554 -0.068 0.000 2.893 286 T HA 0.560 4.910 4.350 -0.000 0.000 0.291 286 T C -0.447 174.150 174.700 -0.173 0.000 1.028 286 T CA -0.400 61.648 62.100 -0.086 0.000 0.995 286 T CB 1.377 70.198 68.868 -0.079 0.000 1.051 286 T HN 0.232 nan 8.240 nan 0.000 0.470 287 L N 3.174 124.226 121.223 -0.285 0.000 2.257 287 L HA 0.533 4.873 4.340 -0.000 0.000 0.290 287 L C 0.231 176.833 176.870 -0.448 0.000 1.044 287 L CA -0.667 53.809 54.840 -0.607 0.000 0.810 287 L CB 0.487 41.830 42.059 -1.195 0.000 1.193 287 L HN 0.382 nan 8.230 nan 0.000 0.425 288 K N 2.583 122.808 120.400 -0.293 0.000 2.221 288 K HA 0.624 4.944 4.320 -0.000 0.000 0.243 288 K C -0.894 175.716 176.600 0.017 0.000 0.968 288 K CA -0.925 55.269 56.287 -0.155 0.000 0.846 288 K CB 2.253 34.705 32.500 -0.080 0.000 1.141 288 K HN 0.515 nan 8.250 nan 0.000 0.434 289 H N 0.069 119.016 119.070 -0.205 0.000 3.159 289 H HA 0.270 4.826 4.556 -0.000 0.000 0.313 289 H C -0.584 174.644 175.328 -0.166 0.000 1.071 289 H CA 0.524 56.512 56.048 -0.100 0.000 1.451 289 H CB 1.181 30.962 29.762 0.032 0.000 2.075 289 H HN 0.868 nan 8.280 nan 0.000 0.443 290 G N 1.809 110.295 108.800 -0.523 0.000 2.712 290 G HA2 0.182 4.142 3.960 -0.000 0.000 0.683 290 G HA3 0.182 4.142 3.960 -0.000 0.000 0.683 290 G C -0.570 174.393 174.900 0.105 0.000 1.320 290 G CA -0.348 44.602 45.100 -0.250 0.000 0.847 290 G HN 1.045 nan 8.290 nan 0.000 0.553 291 A N 0.649 123.532 122.820 0.106 0.000 2.444 291 A HA 0.532 4.852 4.320 -0.000 0.000 0.273 291 A C 1.011 178.623 177.584 0.047 0.000 1.136 291 A CA -0.091 51.990 52.037 0.072 0.000 0.799 291 A CB 0.359 19.366 19.000 0.012 0.000 1.081 291 A HN 1.971 nan 8.150 nan 0.000 0.509 292 L N 4.927 126.139 121.223 -0.019 0.000 2.640 292 L HA 0.084 4.424 4.340 -0.000 0.000 0.280 292 L C -1.977 174.587 176.870 -0.510 0.000 1.229 292 L CA -0.757 53.855 54.840 -0.379 0.000 0.919 292 L CB -0.128 41.820 42.059 -0.184 0.000 1.168 292 L HN 0.450 nan 8.230 nan 0.000 0.496 293 P HA -0.063 nan 4.420 nan 0.000 0.263 293 P C 0.530 177.555 177.300 -0.459 0.000 1.175 293 P CA 0.223 62.947 63.100 -0.627 0.000 0.761 293 P CB 0.557 31.689 31.700 -0.947 0.000 0.794 294 E N 4.923 125.021 120.200 -0.171 0.000 2.035 294 E HA -0.218 4.132 4.350 -0.000 0.000 0.204 294 E C 1.639 178.202 176.600 -0.061 0.000 1.025 294 E CA 2.012 58.372 56.400 -0.067 0.000 0.835 294 E CB -0.915 28.808 29.700 0.039 0.000 0.764 294 E HN 0.620 nan 8.360 nan 0.000 0.457 295 W N 0.889 122.146 121.300 -0.072 0.000 2.304 295 W HA -0.239 4.421 4.660 0.000 0.000 0.315 295 W C 2.065 178.570 176.519 -0.023 0.000 1.233 295 W CA 1.235 58.553 57.345 -0.045 0.000 1.261 295 W CB -1.491 27.939 29.460 -0.049 0.000 1.150 295 W HN 0.109 nan 8.180 nan 0.000 0.494 296 I N 1.029 121.008 120.570 -0.985 0.000 2.226 296 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 296 I C 3.129 179.069 176.117 -0.296 0.000 1.100 296 I CA 1.860 62.701 61.300 -0.765 0.000 1.374 296 I CB -0.633 36.709 38.000 -1.098 0.000 1.057 296 I HN -0.021 nan 8.210 nan 0.000 0.413 297 R N 1.121 121.454 120.500 -0.278 0.000 2.070 297 R HA -0.187 4.153 4.340 -0.000 0.000 0.232 297 R C 2.418 178.683 176.300 -0.058 0.000 1.138 297 R CA 1.729 57.756 56.100 -0.121 0.000 0.936 297 R CB -0.391 29.840 30.300 -0.114 0.000 0.839 297 R HN 0.316 nan 8.270 nan 0.000 0.429 298 A N 1.248 124.044 122.820 -0.040 0.000 1.859 298 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 298 A C 1.989 179.571 177.584 -0.003 0.000 1.242 298 A CA 2.107 54.141 52.037 -0.006 0.000 0.661 298 A CB -1.133 17.882 19.000 0.024 0.000 0.842 298 A HN 0.603 nan 8.150 nan 0.000 0.455 299 Q N -0.803 119.010 119.800 0.021 0.000 2.528 299 Q HA -0.143 4.197 4.340 -0.000 0.000 0.217 299 Q C 1.173 177.159 176.000 -0.024 0.000 0.988 299 Q CA 1.498 57.314 55.803 0.023 0.000 0.900 299 Q CB -0.470 28.316 28.738 0.080 0.000 0.947 299 Q HN 0.904 nan 8.270 nan 0.000 0.502 300 T N -4.591 109.932 114.554 -0.051 0.000 3.231 300 T HA 0.224 4.574 4.350 -0.000 0.000 0.292 300 T C 0.079 174.702 174.700 -0.129 0.000 1.001 300 T CA -0.468 61.552 62.100 -0.134 0.000 0.920 300 T CB 0.789 69.554 68.868 -0.171 0.000 1.140 300 T HN -0.160 nan 8.240 nan 0.000 0.525 301 T N 2.785 117.299 114.554 -0.067 0.000 2.909 301 T HA 0.516 4.866 4.350 -0.000 0.000 0.299 301 T C -0.638 174.041 174.700 -0.036 0.000 1.073 301 T CA -0.888 61.185 62.100 -0.045 0.000 0.999 301 T CB 1.518 70.377 68.868 -0.014 0.000 1.098 301 T HN 0.049 nan 8.240 nan 0.000 0.477 302 L N 4.467 125.671 121.223 -0.031 0.000 2.638 302 L HA 0.271 4.611 4.340 -0.000 0.000 0.273 302 L C 0.456 177.317 176.870 -0.014 0.000 1.147 302 L CA 0.713 55.539 54.840 -0.023 0.000 0.941 302 L CB -1.622 40.426 42.059 -0.019 0.000 1.251 302 L HN 0.590 nan 8.230 nan 0.000 0.479 303 N N 0.000 118.692 118.700 -0.013 0.000 1.763 303 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 303 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 303 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 303 N HN 0.000 nan 8.380 nan 0.000 0.667