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 2ouc_1_A DATA FIRST_RESID 148 DATA SEQUENCE KIIYPNDLAK KMTKXXXXXX XXXXPVIIDC RPFMEYNKSH IQGAVHINCA DATA SEQUENCE DKISRRRLQQ GKITVLDLIS CREGKDSFKR IFSKEIIVYD ENTNEPSRVM DATA SEQUENCE PSQPLHIVLE SLKREGKEPL VLKGGLSSFK QNHENLCDNS KE 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 148 K HA 0.000 nan 4.320 nan 0.000 0.191 148 K C 0.000 176.546 176.600 -0.090 0.000 0.988 148 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 148 K CB 0.000 32.464 32.500 -0.061 0.000 1.064 149 I N 1.807 122.306 120.570 -0.119 0.000 2.785 149 I HA 0.588 4.758 4.170 -0.000 0.000 0.302 149 I C -1.300 174.674 176.117 -0.239 0.000 1.069 149 I CA -1.498 59.694 61.300 -0.179 0.000 1.045 149 I CB 2.398 40.265 38.000 -0.222 0.000 1.236 149 I HN 0.218 nan 8.210 nan 0.000 0.429 150 I N 3.726 124.133 120.570 -0.270 0.000 2.692 150 I HA 0.390 4.559 4.170 -0.000 0.000 0.293 150 I C -1.498 174.472 176.117 -0.246 0.000 1.200 150 I CA -0.398 60.759 61.300 -0.238 0.000 1.036 150 I CB 1.817 39.760 38.000 -0.096 0.000 1.258 150 I HN 0.372 nan 8.210 nan 0.000 0.421 151 Y N 7.201 127.523 120.300 0.037 0.000 2.307 151 Y HA 0.384 4.934 4.550 -0.000 0.000 0.324 151 Y C -1.811 174.147 175.900 0.097 0.000 1.238 151 Y CA -1.642 56.495 58.100 0.063 0.000 1.280 151 Y CB 0.117 38.611 38.460 0.056 0.000 1.248 151 Y HN 0.439 nan 8.280 nan 0.000 0.508 152 P HA -0.230 nan 4.420 nan 0.000 0.213 152 P C 0.554 178.008 177.300 0.257 0.000 1.176 152 P CA 2.289 65.637 63.100 0.413 0.000 0.919 152 P CB 0.143 32.101 31.700 0.431 0.000 0.791 153 N N -1.066 117.764 118.700 0.218 0.000 2.258 153 N HA -0.180 4.560 4.740 -0.000 0.000 0.187 153 N C 1.133 176.691 175.510 0.080 0.000 1.012 153 N CA 1.003 54.140 53.050 0.145 0.000 0.870 153 N CB -0.458 38.127 38.487 0.163 0.000 0.977 153 N HN 0.213 nan 8.380 nan 0.000 0.434 154 D N 0.399 120.881 120.400 0.138 0.000 2.149 154 D HA -0.061 4.578 4.640 -0.000 0.000 0.201 154 D C 1.811 178.149 176.300 0.064 0.000 0.972 154 D CA 0.304 54.370 54.000 0.109 0.000 0.835 154 D CB -0.101 40.798 40.800 0.166 0.000 0.966 154 D HN 0.095 nan 8.370 nan 0.000 0.476 155 L N 0.578 121.848 121.223 0.078 0.000 2.093 155 L HA 0.069 4.409 4.340 -0.000 0.000 0.208 155 L C 1.938 178.828 176.870 0.034 0.000 1.085 155 L CA 1.440 56.301 54.840 0.035 0.000 0.755 155 L CB -0.820 41.233 42.059 -0.011 0.000 0.904 155 L HN -0.021 nan 8.230 nan 0.000 0.435 156 A N -0.338 122.483 122.820 0.000 0.000 1.902 156 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 156 A C 2.315 179.867 177.584 -0.053 0.000 1.181 156 A CA 1.941 53.897 52.037 -0.135 0.000 0.623 156 A CB -0.470 18.184 19.000 -0.578 0.000 0.818 156 A HN 0.523 nan 8.150 nan 0.000 0.443 157 K N -0.125 120.261 120.400 -0.022 0.000 2.002 157 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 157 K C 2.049 178.651 176.600 0.004 0.000 1.048 157 K CA 1.695 57.982 56.287 0.001 0.000 0.930 157 K CB -0.223 32.286 32.500 0.015 0.000 0.714 157 K HN 0.395 nan 8.250 nan 0.000 0.438 158 K N 0.475 120.878 120.400 0.005 0.000 2.209 158 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 158 K C 2.038 178.639 176.600 0.002 0.000 1.048 158 K CA 1.211 57.499 56.287 0.002 0.000 0.940 158 K CB -0.057 32.441 32.500 -0.003 0.000 0.729 158 K HN 0.153 nan 8.250 nan 0.000 0.451 159 M N -0.139 119.464 119.600 0.005 0.000 2.394 159 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 159 M C 1.504 177.813 176.300 0.016 0.000 1.073 159 M CA 1.230 56.538 55.300 0.013 0.000 1.111 159 M CB 0.173 32.791 32.600 0.031 0.000 1.401 159 M HN 0.069 nan 8.290 nan 0.000 0.448 160 T N -0.430 114.131 114.554 0.011 0.000 3.034 160 T HA 0.094 4.444 4.350 -0.000 0.000 0.248 160 T C 0.788 175.494 174.700 0.011 0.000 1.040 160 T CA 0.029 62.136 62.100 0.012 0.000 1.107 160 T CB 0.326 69.201 68.868 0.011 0.000 0.932 160 T HN 0.264 nan 8.240 nan 0.000 0.474 173 V N 2.040 121.935 119.914 -0.031 0.000 2.583 173 V HA 0.395 4.514 4.120 -0.000 0.000 0.287 173 V C 0.642 176.728 176.094 -0.014 0.000 1.051 173 V CA -0.179 62.107 62.300 -0.024 0.000 1.010 173 V CB 0.935 32.729 31.823 -0.047 0.000 0.988 173 V HN 0.365 nan 8.190 nan 0.000 0.478 174 I N 5.595 126.175 120.570 0.016 0.000 2.436 174 I HA 0.502 4.672 4.170 -0.000 0.000 0.289 174 I C -0.695 175.459 176.117 0.062 0.000 1.010 174 I CA -0.308 61.025 61.300 0.055 0.000 1.098 174 I CB 1.873 39.924 38.000 0.084 0.000 1.266 174 I HN 0.413 nan 8.210 nan 0.000 0.434 175 I N 4.961 125.541 120.570 0.016 0.000 2.389 175 I HA 0.247 4.417 4.170 -0.000 0.000 0.288 175 I C -0.535 175.403 176.117 -0.300 0.000 0.999 175 I CA -0.549 60.689 61.300 -0.103 0.000 1.129 175 I CB 1.680 39.595 38.000 -0.141 0.000 1.288 175 I HN 0.493 nan 8.210 nan 0.000 0.444 176 D N 5.818 126.003 120.400 -0.359 0.000 2.295 176 D HA 0.170 4.810 4.640 -0.000 0.000 0.248 176 D C -0.023 175.988 176.300 -0.481 0.000 1.154 176 D CA -0.247 53.367 54.000 -0.643 0.000 0.857 176 D CB 1.442 42.191 40.800 -0.085 0.000 1.117 176 D HN 0.558 nan 8.370 nan 0.000 0.468 177 C N 4.825 123.847 119.300 -0.463 0.000 2.668 177 C HA 0.303 4.763 4.460 -0.000 0.000 0.301 177 C C 0.954 175.867 174.990 -0.129 0.000 1.351 177 C CA -0.510 58.334 59.018 -0.288 0.000 1.757 177 C CB -1.379 26.228 27.740 -0.221 0.000 2.179 177 C HN 0.422 nan 8.230 nan 0.000 0.586 178 R N 1.374 121.859 120.500 -0.025 0.000 2.553 178 R HA 0.411 4.751 4.340 -0.000 0.000 0.263 178 R C -2.669 173.779 176.300 0.247 0.000 1.066 178 R CA -1.529 54.637 56.100 0.110 0.000 1.135 178 R CB -0.119 30.276 30.300 0.160 0.000 1.148 178 R HN -0.029 nan 8.270 nan 0.000 0.558 179 P HA -0.103 nan 4.420 nan 0.000 0.266 179 P C -0.100 177.359 177.300 0.265 0.000 1.195 179 P CA 0.406 63.643 63.100 0.228 0.000 0.768 179 P CB 0.293 32.074 31.700 0.136 0.000 0.838 180 F N 2.425 122.364 119.950 -0.018 0.000 2.115 180 F HA -0.304 4.222 4.527 -0.000 0.000 0.300 180 F C 1.951 177.687 175.800 -0.106 0.000 1.092 180 F CA 1.441 59.202 58.000 -0.399 0.000 1.245 180 F CB -0.092 38.712 39.000 -0.325 0.000 0.995 180 F HN 0.251 nan 8.300 nan 0.000 0.481 181 M N -0.156 119.403 119.600 -0.067 0.000 2.159 181 M HA -0.206 4.274 4.480 -0.000 0.000 0.263 181 M C 1.979 178.232 176.300 -0.078 0.000 1.063 181 M CA 1.375 56.588 55.300 -0.145 0.000 1.110 181 M CB -0.453 32.121 32.600 -0.044 0.000 1.374 181 M HN 0.102 nan 8.290 nan 0.000 0.411 182 E N -0.054 120.164 120.200 0.029 0.000 2.028 182 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 182 E C 1.780 178.450 176.600 0.117 0.000 0.988 182 E CA 1.373 57.820 56.400 0.079 0.000 0.799 182 E CB -0.965 28.814 29.700 0.132 0.000 0.755 182 E HN 0.554 nan 8.360 nan 0.000 0.447 183 Y N 2.994 123.311 120.300 0.028 0.000 2.069 183 Y HA -0.300 4.250 4.550 -0.000 0.000 0.278 183 Y C 1.855 177.807 175.900 0.087 0.000 1.175 183 Y CA 2.119 60.268 58.100 0.081 0.000 1.134 183 Y CB -0.415 38.042 38.460 -0.005 0.000 0.965 183 Y HN 0.027 nan 8.280 nan 0.000 0.498 184 N N 0.406 119.006 118.700 -0.168 0.000 2.223 184 N HA -0.157 4.583 4.740 -0.000 0.000 0.185 184 N C 1.713 177.142 175.510 -0.136 0.000 1.016 184 N CA 1.583 54.482 53.050 -0.252 0.000 0.863 184 N CB -0.276 37.977 38.487 -0.390 0.000 0.983 184 N HN 0.508 nan 8.380 nan 0.000 0.429 185 K N 0.040 120.388 120.400 -0.087 0.000 2.057 185 K HA 0.015 4.335 4.320 -0.000 0.000 0.206 185 K C 0.619 177.186 176.600 -0.054 0.000 1.050 185 K CA 0.560 56.813 56.287 -0.057 0.000 0.935 185 K CB 0.091 32.575 32.500 -0.026 0.000 0.715 185 K HN 0.028 nan 8.250 nan 0.000 0.439 186 S N 0.109 115.797 115.700 -0.020 0.000 2.578 186 S HA 0.224 4.694 4.470 -0.000 0.000 0.285 186 S C -1.720 172.917 174.600 0.062 0.000 1.126 186 S CA -1.034 57.133 58.200 -0.055 0.000 0.878 186 S CB 0.902 64.091 63.200 -0.018 0.000 1.091 186 S HN 0.430 nan 8.310 nan 0.000 0.450 187 H N 1.801 120.860 119.070 -0.018 0.000 2.932 187 H HA 0.497 5.053 4.556 -0.000 0.000 0.307 187 H C -1.211 174.165 175.328 0.079 0.000 1.391 187 H CA -0.978 55.134 56.048 0.107 0.000 1.130 187 H CB 0.481 30.282 29.762 0.066 0.000 1.836 187 H HN 0.617 nan 8.280 nan 0.000 0.522 188 I N 1.987 122.694 120.570 0.229 0.000 2.588 188 I HA -0.025 4.145 4.170 -0.000 0.000 0.283 188 I C 0.686 176.922 176.117 0.198 0.000 1.119 188 I CA -0.040 61.298 61.300 0.063 0.000 1.419 188 I CB 0.669 38.518 38.000 -0.252 0.000 1.394 188 I HN 0.338 nan 8.210 nan 0.000 0.562 189 Q N 4.584 124.444 119.800 0.101 0.000 2.269 189 Q HA 0.080 4.420 4.340 -0.000 0.000 0.300 189 Q C 1.197 177.291 176.000 0.158 0.000 1.070 189 Q CA 0.914 56.785 55.803 0.112 0.000 0.957 189 Q CB 0.272 29.050 28.738 0.065 0.000 1.131 189 Q HN 1.039 nan 8.270 nan 0.000 0.377 190 G N 1.383 110.303 108.800 0.200 0.000 2.205 190 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.261 190 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.261 190 G C 0.346 175.362 174.900 0.192 0.000 0.980 190 G CA -0.106 45.093 45.100 0.166 0.000 0.632 190 G HN 0.947 nan 8.290 nan 0.000 0.533 191 A N -0.116 122.874 122.820 0.283 0.000 2.498 191 A HA 0.573 4.893 4.320 -0.000 0.000 0.239 191 A C 0.595 178.322 177.584 0.239 0.000 1.068 191 A CA 0.718 52.929 52.037 0.290 0.000 0.766 191 A CB 0.747 20.035 19.000 0.479 0.000 1.003 191 A HN 1.171 nan 8.150 nan 0.000 0.497 192 V N 4.063 124.037 119.914 0.100 0.000 2.427 192 V HA 0.208 4.328 4.120 -0.000 0.000 0.286 192 V C 0.395 176.373 176.094 -0.192 0.000 1.034 192 V CA -0.483 61.806 62.300 -0.020 0.000 0.893 192 V CB 1.294 33.092 31.823 -0.042 0.000 0.982 192 V HN 0.960 nan 8.190 nan 0.000 0.452 193 H N 5.772 124.531 119.070 -0.518 0.000 2.517 193 H HA 0.491 5.046 4.556 -0.000 0.000 0.317 193 H C -0.945 174.135 175.328 -0.413 0.000 1.080 193 H CA -0.505 55.127 56.048 -0.693 0.000 1.301 193 H CB 1.213 30.149 29.762 -1.375 0.000 1.425 193 H HN 0.514 nan 8.280 nan 0.000 0.471 194 I N 5.025 125.038 120.570 -0.929 0.000 2.354 194 I HA 0.077 4.247 4.170 -0.000 0.000 0.292 194 I C 0.615 176.347 176.117 -0.641 0.000 0.989 194 I CA -0.511 60.441 61.300 -0.580 0.000 1.188 194 I CB 1.204 38.981 38.000 -0.370 0.000 1.342 194 I HN 0.576 nan 8.210 nan 0.000 0.457 195 N N 5.415 123.920 118.700 -0.325 0.000 2.402 195 N HA 0.136 4.875 4.740 -0.000 0.000 0.252 195 N C 0.173 175.616 175.510 -0.113 0.000 1.118 195 N CA -0.371 52.589 53.050 -0.150 0.000 0.945 195 N CB 0.641 39.057 38.487 -0.119 0.000 1.147 195 N HN 0.690 nan 8.380 nan 0.000 0.495 196 C N 2.611 121.863 119.300 -0.081 0.000 3.183 196 C HA 0.289 4.749 4.460 -0.000 0.000 0.285 196 C C 2.113 177.095 174.990 -0.013 0.000 1.313 196 C CA -0.196 58.790 59.018 -0.053 0.000 1.711 196 C CB -1.033 26.670 27.740 -0.061 0.000 2.135 196 C HN 0.888 nan 8.230 nan 0.000 0.651 197 A N 0.260 123.089 122.820 0.014 0.000 1.854 197 A HA -0.061 4.259 4.320 -0.000 0.000 0.214 197 A C 1.059 178.651 177.584 0.014 0.000 1.192 197 A CA 1.162 53.218 52.037 0.032 0.000 0.611 197 A CB -0.500 18.541 19.000 0.069 0.000 0.832 197 A HN 0.543 nan 8.150 nan 0.000 0.442 198 D N -0.074 120.328 120.400 0.003 0.000 2.458 198 D HA 0.019 4.659 4.640 -0.000 0.000 0.243 198 D C 0.589 176.882 176.300 -0.011 0.000 1.146 198 D CA 0.024 54.020 54.000 -0.006 0.000 0.877 198 D CB 0.706 41.493 40.800 -0.021 0.000 1.176 198 D HN 0.088 nan 8.370 nan 0.000 0.461 199 K N 3.768 124.164 120.400 -0.007 0.000 2.057 199 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 199 K C 2.027 178.619 176.600 -0.013 0.000 1.049 199 K CA 0.871 57.153 56.287 -0.008 0.000 0.931 199 K CB -0.157 32.340 32.500 -0.005 0.000 0.714 199 K HN 0.594 nan 8.250 nan 0.000 0.440 200 I N 0.625 121.186 120.570 -0.015 0.000 2.127 200 I HA -0.289 3.881 4.170 -0.000 0.000 0.241 200 I C 2.729 178.832 176.117 -0.024 0.000 1.075 200 I CA 1.252 62.541 61.300 -0.018 0.000 1.334 200 I CB -0.481 37.508 38.000 -0.018 0.000 1.040 200 I HN 0.115 nan 8.210 nan 0.000 0.405 201 S N 0.569 116.251 115.700 -0.031 0.000 2.356 201 S HA -0.219 4.251 4.470 -0.000 0.000 0.223 201 S C 2.260 176.836 174.600 -0.039 0.000 1.032 201 S CA 1.420 59.595 58.200 -0.042 0.000 1.005 201 S CB -0.260 62.906 63.200 -0.058 0.000 0.867 201 S HN 0.278 nan 8.310 nan 0.000 0.449 202 R N 0.543 121.023 120.500 -0.033 0.000 2.097 202 R HA -0.119 4.220 4.340 -0.000 0.000 0.236 202 R C 2.625 178.913 176.300 -0.021 0.000 1.135 202 R CA 1.958 58.041 56.100 -0.028 0.000 0.934 202 R CB -0.293 29.996 30.300 -0.018 0.000 0.846 202 R HN 0.411 nan 8.270 nan 0.000 0.431 203 R N -0.300 120.190 120.500 -0.017 0.000 2.083 203 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 203 R C 2.552 178.844 176.300 -0.014 0.000 1.137 203 R CA 1.815 57.907 56.100 -0.012 0.000 0.951 203 R CB -0.486 29.807 30.300 -0.011 0.000 0.851 203 R HN 0.244 nan 8.270 nan 0.000 0.434 204 R N 0.920 121.410 120.500 -0.018 0.000 2.105 204 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 204 R C 2.220 178.508 176.300 -0.019 0.000 1.135 204 R CA 1.285 57.374 56.100 -0.018 0.000 0.967 204 R CB -0.197 30.090 30.300 -0.022 0.000 0.861 204 R HN 0.206 nan 8.270 nan 0.000 0.442 205 L N -0.085 121.123 121.223 -0.024 0.000 2.072 205 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 205 L C 2.444 179.304 176.870 -0.016 0.000 1.079 205 L CA 1.266 56.090 54.840 -0.026 0.000 0.752 205 L CB -0.208 41.826 42.059 -0.041 0.000 0.906 205 L HN 0.289 nan 8.230 nan 0.000 0.436 206 Q N -0.454 119.340 119.800 -0.011 0.000 2.119 206 Q HA -0.217 4.123 4.340 -0.000 0.000 0.201 206 Q C 1.824 177.825 176.000 0.002 0.000 0.972 206 Q CA 1.164 56.968 55.803 0.001 0.000 0.847 206 Q CB -0.030 28.710 28.738 0.004 0.000 0.903 206 Q HN 0.579 nan 8.270 nan 0.000 0.433 207 Q N -0.521 119.277 119.800 -0.003 0.000 2.444 207 Q HA 0.079 4.419 4.340 -0.000 0.000 0.206 207 Q C 0.677 176.676 176.000 -0.002 0.000 0.948 207 Q CA 0.394 56.196 55.803 -0.002 0.000 0.946 207 Q CB 0.494 29.230 28.738 -0.005 0.000 1.027 207 Q HN 0.516 nan 8.270 nan 0.000 0.513 208 G N 1.778 110.577 108.800 -0.002 0.000 2.179 208 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.257 208 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.257 208 G C 0.667 175.566 174.900 -0.002 0.000 1.010 208 G CA 0.758 45.858 45.100 -0.000 0.000 0.736 208 G HN 0.336 nan 8.290 nan 0.000 0.513 209 K N -1.070 119.327 120.400 -0.006 0.000 2.243 209 K HA 0.374 4.693 4.320 -0.000 0.000 0.201 209 K C 1.056 177.651 176.600 -0.008 0.000 1.051 209 K CA 0.618 56.900 56.287 -0.008 0.000 0.970 209 K CB 0.636 33.130 32.500 -0.011 0.000 0.755 209 K HN 0.531 nan 8.250 nan 0.000 0.465 210 I N 1.481 122.045 120.570 -0.009 0.000 2.533 210 I HA 0.102 4.272 4.170 -0.000 0.000 0.290 210 I C -0.686 175.431 176.117 -0.001 0.000 1.056 210 I CA -0.663 60.633 61.300 -0.008 0.000 1.057 210 I CB 2.015 40.004 38.000 -0.018 0.000 1.240 210 I HN 0.001 nan 8.210 nan 0.000 0.423 211 T N 3.286 117.850 114.554 0.016 0.000 2.907 211 T HA 0.322 4.672 4.350 -0.000 0.000 0.284 211 T C 1.038 175.749 174.700 0.019 0.000 1.004 211 T CA -0.740 61.379 62.100 0.031 0.000 1.063 211 T CB 1.910 70.826 68.868 0.079 0.000 0.992 211 T HN 0.325 nan 8.240 nan 0.000 0.483 212 V N 2.578 122.490 119.914 -0.003 0.000 2.407 212 V HA -0.103 4.017 4.120 -0.000 0.000 0.248 212 V C 2.599 178.684 176.094 -0.015 0.000 1.055 212 V CA 1.508 63.788 62.300 -0.032 0.000 1.049 212 V CB -0.937 30.849 31.823 -0.061 0.000 0.662 212 V HN 0.835 nan 8.190 nan 0.000 0.455 213 L N -0.318 120.916 121.223 0.017 0.000 2.083 213 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 213 L C 2.269 179.193 176.870 0.091 0.000 1.083 213 L CA 1.725 56.569 54.840 0.007 0.000 0.752 213 L CB -0.683 41.373 42.059 -0.005 0.000 0.899 213 L HN 0.358 nan 8.230 nan 0.000 0.433 214 D N 0.163 120.653 120.400 0.152 0.000 2.097 214 D HA -0.168 4.471 4.640 -0.000 0.000 0.195 214 D C 2.325 178.666 176.300 0.069 0.000 0.989 214 D CA 1.062 55.151 54.000 0.148 0.000 0.827 214 D CB -0.145 40.713 40.800 0.096 0.000 0.966 214 D HN 0.184 nan 8.370 nan 0.000 0.456 215 L N 0.099 121.335 121.223 0.022 0.000 2.261 215 L HA -0.134 4.205 4.340 -0.000 0.000 0.216 215 L C 1.962 178.825 176.870 -0.011 0.000 1.114 215 L CA 0.632 55.465 54.840 -0.012 0.000 0.777 215 L CB -0.268 41.761 42.059 -0.049 0.000 0.910 215 L HN 0.159 nan 8.230 nan 0.000 0.440 216 I N -2.066 118.503 120.570 -0.002 0.000 2.681 216 I HA -0.140 4.029 4.170 -0.000 0.000 0.247 216 I C 2.669 178.798 176.117 0.020 0.000 1.091 216 I CA 0.593 61.888 61.300 -0.007 0.000 1.442 216 I CB -0.246 37.734 38.000 -0.033 0.000 1.219 216 I HN 0.018 nan 8.210 nan 0.000 0.451 217 S N 0.501 116.230 115.700 0.047 0.000 2.370 217 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 217 S C 2.022 176.681 174.600 0.098 0.000 1.033 217 S CA 1.519 59.777 58.200 0.097 0.000 1.011 217 S CB -0.411 62.933 63.200 0.240 0.000 0.852 217 S HN 0.525 nan 8.310 nan 0.000 0.457 218 C N 1.683 121.036 119.300 0.088 0.000 2.460 218 C HA 0.178 4.638 4.460 -0.000 0.000 0.291 218 C C 2.235 177.247 174.990 0.037 0.000 1.493 218 C CA 0.202 59.255 59.018 0.058 0.000 1.748 218 C CB -1.668 26.097 27.740 0.042 0.000 1.656 218 C HN 0.510 nan 8.230 nan 0.000 0.576 219 R N -0.317 120.205 120.500 0.036 0.000 2.404 219 R HA 0.138 4.478 4.340 -0.000 0.000 0.237 219 R C 0.965 177.284 176.300 0.031 0.000 0.907 219 R CA 0.111 56.228 56.100 0.028 0.000 1.063 219 R CB 0.576 30.889 30.300 0.023 0.000 1.134 219 R HN 0.646 nan 8.270 nan 0.000 0.529 220 E N -0.523 119.699 120.200 0.037 0.000 3.310 220 E HA 0.368 4.718 4.350 -0.000 0.000 0.428 220 E C 0.542 177.164 176.600 0.037 0.000 0.365 220 E CA -0.421 56.001 56.400 0.036 0.000 2.592 220 E CB 0.372 30.094 29.700 0.037 0.000 2.230 220 E HN 0.123 nan 8.360 nan 0.000 0.451 221 G N -0.496 108.328 108.800 0.040 0.000 3.183 221 G HA2 0.178 4.138 3.960 -0.000 0.000 0.247 221 G HA3 0.178 4.138 3.960 -0.000 0.000 0.247 221 G C 0.144 175.069 174.900 0.042 0.000 1.211 221 G CA -0.074 45.048 45.100 0.036 0.000 0.835 221 G HN 0.240 nan 8.290 nan 0.000 0.604 222 K N 0.136 120.556 120.400 0.034 0.000 2.031 222 K HA -0.205 4.114 4.320 -0.000 0.000 0.228 222 K C 1.137 177.764 176.600 0.044 0.000 1.050 222 K CA 2.799 59.106 56.287 0.033 0.000 0.980 222 K CB -0.385 32.130 32.500 0.025 0.000 0.738 222 K HN 0.389 nan 8.250 nan 0.000 0.451 223 D N -0.346 120.083 120.400 0.048 0.000 2.424 223 D HA 0.083 4.723 4.640 -0.000 0.000 0.220 223 D C 1.131 177.480 176.300 0.082 0.000 1.150 223 D CA 0.161 54.198 54.000 0.062 0.000 0.831 223 D CB 0.390 41.218 40.800 0.048 0.000 0.981 223 D HN 0.219 nan 8.370 nan 0.000 0.500 224 S N 0.425 116.174 115.700 0.081 0.000 2.412 224 S HA -0.280 4.190 4.470 -0.000 0.000 0.246 224 S C 1.678 176.335 174.600 0.094 0.000 1.073 224 S CA 1.346 59.594 58.200 0.081 0.000 1.186 224 S CB -0.343 62.911 63.200 0.090 0.000 1.084 224 S HN 0.334 nan 8.310 nan 0.000 0.434 225 F N 2.068 122.032 119.950 0.023 0.000 2.095 225 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 225 F C 2.397 178.233 175.800 0.060 0.000 1.104 225 F CA 1.756 59.776 58.000 0.034 0.000 1.232 225 F CB -0.228 38.772 39.000 0.000 0.000 0.987 225 F HN 0.111 nan 8.300 nan 0.000 0.475 226 K N 0.155 120.678 120.400 0.205 0.000 2.057 226 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 226 K C 2.229 178.884 176.600 0.091 0.000 1.049 226 K CA 1.518 57.889 56.287 0.139 0.000 0.931 226 K CB -0.631 31.934 32.500 0.108 0.000 0.714 226 K HN 0.320 nan 8.250 nan 0.000 0.440 227 R N 1.012 121.545 120.500 0.055 0.000 2.081 227 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 227 R C 2.319 178.617 176.300 -0.003 0.000 1.131 227 R CA 1.199 57.316 56.100 0.028 0.000 0.960 227 R CB -0.260 30.053 30.300 0.022 0.000 0.856 227 R HN 0.082 nan 8.270 nan 0.000 0.436 228 I N 0.149 120.689 120.570 -0.049 0.000 2.315 228 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 228 I C 1.992 178.045 176.117 -0.108 0.000 1.117 228 I CA 0.970 62.208 61.300 -0.103 0.000 1.404 228 I CB -0.246 37.645 38.000 -0.182 0.000 1.071 228 I HN 0.175 nan 8.210 nan 0.000 0.419 229 F N 1.075 120.876 119.950 -0.249 0.000 2.333 229 F HA -0.187 4.340 4.527 -0.000 0.000 0.300 229 F C 2.509 178.249 175.800 -0.100 0.000 1.083 229 F CA 1.286 59.170 58.000 -0.192 0.000 1.395 229 F CB -0.054 38.849 39.000 -0.161 0.000 1.056 229 F HN -0.064 nan 8.300 nan 0.000 0.529 230 S N -0.938 114.778 115.700 0.026 0.000 2.478 230 S HA 0.036 4.506 4.470 -0.000 0.000 0.222 230 S C 0.829 175.394 174.600 -0.059 0.000 1.008 230 S CA 0.047 58.244 58.200 -0.004 0.000 0.928 230 S CB -0.013 63.207 63.200 0.034 0.000 0.781 230 S HN 0.175 nan 8.310 nan 0.000 0.518 231 K N 1.653 122.008 120.400 -0.074 0.000 2.120 231 K HA 0.260 4.580 4.320 -0.000 0.000 0.245 231 K C -0.124 176.412 176.600 -0.107 0.000 1.024 231 K CA -0.100 56.142 56.287 -0.074 0.000 0.906 231 K CB 0.486 32.949 32.500 -0.062 0.000 1.051 231 K HN 0.229 nan 8.250 nan 0.000 0.491 232 E N 1.089 121.238 120.200 -0.085 0.000 2.301 232 E HA 0.209 4.559 4.350 -0.000 0.000 0.275 232 E C -0.481 176.064 176.600 -0.092 0.000 1.030 232 E CA -0.525 55.819 56.400 -0.093 0.000 0.852 232 E CB 0.875 30.535 29.700 -0.067 0.000 1.060 232 E HN 0.207 nan 8.360 nan 0.000 0.401 233 I N 3.890 124.397 120.570 -0.106 0.000 2.355 233 I HA 0.282 4.452 4.170 -0.000 0.000 0.288 233 I C -0.365 175.705 176.117 -0.077 0.000 0.999 233 I CA -0.693 60.550 61.300 -0.095 0.000 1.163 233 I CB 0.763 38.691 38.000 -0.118 0.000 1.316 233 I HN 0.383 nan 8.210 nan 0.000 0.454 234 I N 7.345 127.883 120.570 -0.053 0.000 2.354 234 I HA 0.404 4.573 4.170 -0.000 0.000 0.292 234 I C 0.165 176.275 176.117 -0.011 0.000 0.989 234 I CA -0.780 60.499 61.300 -0.036 0.000 1.188 234 I CB 1.773 39.754 38.000 -0.032 0.000 1.342 234 I HN 0.268 nan 8.210 nan 0.000 0.457 235 V N 5.804 125.708 119.914 -0.017 0.000 2.604 235 V HA 0.749 4.868 4.120 -0.000 0.000 0.305 235 V C -1.104 175.010 176.094 0.034 0.000 1.043 235 V CA -0.645 61.632 62.300 -0.038 0.000 0.888 235 V CB 1.575 33.346 31.823 -0.088 0.000 0.995 235 V HN 0.701 nan 8.190 nan 0.000 0.429 236 Y N 0.811 121.073 120.300 -0.064 0.000 2.553 236 Y HA 0.868 5.417 4.550 -0.000 0.000 0.347 236 Y C -0.773 175.120 175.900 -0.011 0.000 1.019 236 Y CA -0.941 57.131 58.100 -0.047 0.000 1.032 236 Y CB 1.794 40.209 38.460 -0.075 0.000 1.284 236 Y HN 0.668 nan 8.280 nan 0.000 0.466 237 D N 0.552 121.024 120.400 0.119 0.000 2.589 237 D HA 0.272 4.912 4.640 -0.000 0.000 0.268 237 D C 0.395 176.822 176.300 0.212 0.000 1.182 237 D CA -0.294 53.749 54.000 0.072 0.000 1.087 237 D CB 1.498 42.336 40.800 0.063 0.000 1.186 237 D HN 0.899 nan 8.370 nan 0.000 0.620 238 E N -0.815 119.475 120.200 0.151 0.000 2.190 238 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 238 E C 0.664 177.353 176.600 0.148 0.000 0.978 238 E CA 0.465 56.966 56.400 0.168 0.000 0.839 238 E CB 0.265 30.037 29.700 0.121 0.000 0.787 238 E HN 0.380 nan 8.360 nan 0.000 0.473 239 N N -0.828 117.943 118.700 0.118 0.000 2.066 239 N HA -0.027 4.713 4.740 -0.000 0.000 0.223 239 N C -0.658 174.901 175.510 0.081 0.000 1.403 239 N CA -0.052 53.058 53.050 0.100 0.000 0.766 239 N CB 0.100 38.637 38.487 0.083 0.000 1.207 239 N HN -0.210 nan 8.380 nan 0.000 0.545 240 T N 1.619 116.219 114.554 0.077 0.000 2.928 240 T HA 0.108 4.458 4.350 -0.000 0.000 0.305 240 T C 0.821 175.554 174.700 0.054 0.000 1.035 240 T CA 0.593 62.727 62.100 0.057 0.000 1.145 240 T CB 1.199 70.095 68.868 0.047 0.000 0.963 240 T HN 0.227 nan 8.240 nan 0.000 0.545 241 N N 1.239 119.966 118.700 0.044 0.000 2.591 241 N HA 0.093 4.833 4.740 -0.000 0.000 0.200 241 N C 0.254 175.778 175.510 0.022 0.000 1.040 241 N CA 0.219 53.293 53.050 0.041 0.000 0.911 241 N CB 0.505 39.021 38.487 0.048 0.000 1.259 241 N HN 0.702 nan 8.380 nan 0.000 0.438 242 E N 0.623 120.836 120.200 0.021 0.000 2.155 242 E HA 0.243 4.592 4.350 -0.000 0.000 0.264 242 E C -2.143 174.464 176.600 0.011 0.000 0.886 242 E CA -2.170 54.236 56.400 0.011 0.000 0.752 242 E CB 1.783 31.492 29.700 0.016 0.000 1.133 242 E HN -0.041 nan 8.360 nan 0.000 0.414 243 P HA -0.239 nan 4.420 nan 0.000 0.214 243 P C 1.409 178.721 177.300 0.019 0.000 1.163 243 P CA 1.831 64.932 63.100 0.002 0.000 0.889 243 P CB 0.123 31.811 31.700 -0.020 0.000 0.790 244 S N -0.401 115.307 115.700 0.013 0.000 2.423 244 S HA -0.214 4.255 4.470 -0.000 0.000 0.238 244 S C 1.619 176.238 174.600 0.031 0.000 1.028 244 S CA 1.189 59.403 58.200 0.022 0.000 1.000 244 S CB -1.007 62.201 63.200 0.014 0.000 0.797 244 S HN 0.165 nan 8.310 nan 0.000 0.487 245 R N 0.671 121.188 120.500 0.028 0.000 2.480 245 R HA 0.339 4.679 4.340 -0.000 0.000 0.277 245 R C -0.862 175.457 176.300 0.032 0.000 1.008 245 R CA -0.157 55.959 56.100 0.027 0.000 1.090 245 R CB 0.505 30.818 30.300 0.021 0.000 1.234 245 R HN 0.269 nan 8.270 nan 0.000 0.549 246 V N 2.668 122.614 119.914 0.053 0.000 2.408 246 V HA 0.123 4.242 4.120 -0.000 0.000 0.267 246 V C 0.722 176.847 176.094 0.052 0.000 1.047 246 V CA -0.265 62.075 62.300 0.067 0.000 0.937 246 V CB 1.171 33.055 31.823 0.101 0.000 0.999 246 V HN 0.234 nan 8.190 nan 0.000 0.472 247 M N 7.033 126.634 119.600 0.001 0.000 2.248 247 M HA 0.163 4.643 4.480 -0.000 0.000 0.345 247 M C -1.194 175.003 176.300 -0.172 0.000 1.243 247 M CA -2.050 53.210 55.300 -0.068 0.000 1.090 247 M CB 0.311 32.884 32.600 -0.046 0.000 1.683 247 M HN 0.294 nan 8.290 nan 0.000 0.450 248 P HA -0.130 nan 4.420 nan 0.000 0.222 248 P C 1.021 178.140 177.300 -0.301 0.000 1.142 248 P CA 1.248 63.915 63.100 -0.721 0.000 0.788 248 P CB 0.091 31.498 31.700 -0.489 0.000 0.767 249 S N -3.302 112.310 115.700 -0.146 0.000 2.501 249 S HA 0.039 4.509 4.470 -0.000 0.000 0.220 249 S C 0.973 175.562 174.600 -0.018 0.000 0.997 249 S CA -0.038 58.125 58.200 -0.062 0.000 0.919 249 S CB -0.562 62.610 63.200 -0.046 0.000 0.778 249 S HN 0.028 nan 8.310 nan 0.000 0.523 250 Q N 1.983 121.782 119.800 -0.001 0.000 2.314 250 Q HA 0.346 4.686 4.340 -0.000 0.000 0.258 250 Q C -1.929 174.094 176.000 0.039 0.000 0.954 250 Q CA -2.430 53.387 55.803 0.023 0.000 0.890 250 Q CB 0.277 29.033 28.738 0.030 0.000 1.210 250 Q HN 0.094 nan 8.270 nan 0.000 0.410 251 P HA -0.205 nan 4.420 nan 0.000 0.216 251 P C 1.410 178.693 177.300 -0.029 0.000 1.154 251 P CA 1.045 64.131 63.100 -0.022 0.000 0.865 251 P CB 0.147 31.817 31.700 -0.051 0.000 0.789 252 L N -1.235 119.976 121.223 -0.021 0.000 2.043 252 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 252 L C 2.572 179.431 176.870 -0.018 0.000 1.075 252 L CA 1.867 56.686 54.840 -0.034 0.000 0.752 252 L CB -0.739 41.312 42.059 -0.012 0.000 0.891 252 L HN 0.126 nan 8.230 nan 0.000 0.432 253 H N 0.109 119.153 119.070 -0.044 0.000 2.389 253 H HA -0.135 4.421 4.556 -0.001 0.000 0.299 253 H C 2.238 177.541 175.328 -0.042 0.000 1.081 253 H CA 2.026 58.051 56.048 -0.038 0.000 1.345 253 H CB 0.081 29.826 29.762 -0.027 0.000 1.393 253 H HN 0.427 nan 8.280 nan 0.000 0.520 254 I N 0.020 120.644 120.570 0.089 0.000 2.113 254 I HA -0.265 3.905 4.170 -0.000 0.000 0.238 254 I C 2.718 178.799 176.117 -0.061 0.000 1.070 254 I CA 1.126 62.447 61.300 0.035 0.000 1.332 254 I CB -0.401 37.608 38.000 0.015 0.000 1.044 254 I HN 0.041 nan 8.210 nan 0.000 0.402 255 V N 0.696 120.559 119.914 -0.085 0.000 2.392 255 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 255 V C 2.410 178.430 176.094 -0.124 0.000 1.059 255 V CA 1.563 63.797 62.300 -0.110 0.000 1.051 255 V CB -0.518 31.224 31.823 -0.135 0.000 0.658 255 V HN 0.301 nan 8.190 nan 0.000 0.455 256 L N -0.053 121.077 121.223 -0.155 0.000 1.994 256 L HA -0.166 4.173 4.340 -0.000 0.000 0.208 256 L C 2.505 179.257 176.870 -0.196 0.000 1.071 256 L CA 2.207 56.937 54.840 -0.184 0.000 0.745 256 L CB -0.809 41.111 42.059 -0.231 0.000 0.892 256 L HN 0.402 nan 8.230 nan 0.000 0.431 257 E N -1.546 118.499 120.200 -0.259 0.000 2.110 257 E HA -0.245 4.104 4.350 -0.000 0.000 0.193 257 E C 2.327 178.871 176.600 -0.093 0.000 0.988 257 E CA 1.252 57.541 56.400 -0.186 0.000 0.804 257 E CB -0.065 29.538 29.700 -0.161 0.000 0.745 257 E HN 0.468 nan 8.360 nan 0.000 0.458 258 S N -0.051 115.601 115.700 -0.080 0.000 2.368 258 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 258 S C 1.996 176.571 174.600 -0.041 0.000 1.030 258 S CA 0.874 59.046 58.200 -0.047 0.000 0.999 258 S CB -0.201 62.971 63.200 -0.047 0.000 0.844 258 S HN 0.309 nan 8.310 nan 0.000 0.459 259 L N 0.679 121.862 121.223 -0.066 0.000 2.056 259 L HA -0.039 4.300 4.340 -0.000 0.000 0.207 259 L C 2.768 179.605 176.870 -0.055 0.000 1.078 259 L CA 1.353 56.154 54.840 -0.065 0.000 0.749 259 L CB -0.411 41.591 42.059 -0.095 0.000 0.901 259 L HN 0.280 nan 8.230 nan 0.000 0.433 260 K N -0.184 120.177 120.400 -0.065 0.000 2.032 260 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 260 K C 2.251 178.842 176.600 -0.014 0.000 1.048 260 K CA 1.485 57.742 56.287 -0.051 0.000 0.927 260 K CB -0.213 32.252 32.500 -0.060 0.000 0.712 260 K HN 0.127 nan 8.250 nan 0.000 0.441 261 R N 1.491 121.985 120.500 -0.010 0.000 2.105 261 R HA -0.169 4.170 4.340 -0.000 0.000 0.239 261 R C 1.337 177.666 176.300 0.049 0.000 1.135 261 R CA 1.683 57.792 56.100 0.014 0.000 0.967 261 R CB 0.047 30.351 30.300 0.007 0.000 0.861 261 R HN 0.244 nan 8.270 nan 0.000 0.442 262 E N -1.424 118.813 120.200 0.061 0.000 2.502 262 E HA 0.062 4.412 4.350 -0.000 0.000 0.194 262 E C 0.509 177.244 176.600 0.224 0.000 1.062 262 E CA 0.414 56.895 56.400 0.135 0.000 0.867 262 E CB 0.565 30.345 29.700 0.132 0.000 0.888 262 E HN 0.620 nan 8.360 nan 0.000 0.510 263 G N 1.424 110.305 108.800 0.134 0.000 2.130 263 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 263 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 263 G C -0.092 174.773 174.900 -0.058 0.000 0.999 263 G CA -0.254 44.940 45.100 0.157 0.000 0.686 263 G HN -0.016 nan 8.290 nan 0.000 0.515 264 K N 0.175 120.493 120.400 -0.137 0.000 2.318 264 K HA 0.560 4.880 4.320 -0.000 0.000 0.249 264 K C -0.604 175.899 176.600 -0.162 0.000 0.942 264 K CA -0.781 55.350 56.287 -0.260 0.000 0.808 264 K CB 1.767 34.083 32.500 -0.308 0.000 1.189 264 K HN 0.097 nan 8.250 nan 0.000 0.428 265 E N 2.632 122.733 120.200 -0.164 0.000 2.167 265 E HA 0.282 4.632 4.350 -0.000 0.000 0.247 265 E C -2.274 174.255 176.600 -0.118 0.000 0.961 265 E CA -1.913 54.416 56.400 -0.118 0.000 0.797 265 E CB 0.677 30.318 29.700 -0.098 0.000 1.182 265 E HN 0.262 nan 8.360 nan 0.000 0.437 266 P HA 0.120 nan 4.420 nan 0.000 0.270 266 P C -0.260 176.986 177.300 -0.091 0.000 1.223 266 P CA -0.107 62.929 63.100 -0.106 0.000 0.785 266 P CB 0.772 32.409 31.700 -0.106 0.000 0.923 267 L N 0.908 122.082 121.223 -0.083 0.000 2.334 267 L HA 0.491 4.831 4.340 -0.000 0.000 0.276 267 L C -0.427 176.402 176.870 -0.067 0.000 1.014 267 L CA -1.201 53.592 54.840 -0.078 0.000 0.815 267 L CB 1.947 43.960 42.059 -0.077 0.000 1.268 267 L HN 0.045 nan 8.230 nan 0.000 0.428 268 V N 3.293 123.166 119.914 -0.068 0.000 2.427 268 V HA 0.204 4.324 4.120 -0.000 0.000 0.286 268 V C 0.008 176.075 176.094 -0.044 0.000 1.034 268 V CA -0.666 61.607 62.300 -0.045 0.000 0.893 268 V CB 1.790 33.589 31.823 -0.041 0.000 0.982 268 V HN 0.419 nan 8.190 nan 0.000 0.452 269 L N 6.227 127.450 121.223 0.000 0.000 2.565 269 L HA 0.221 4.561 4.340 -0.000 0.000 0.275 269 L C 0.631 177.509 176.870 0.013 0.000 1.137 269 L CA 0.246 55.082 54.840 -0.006 0.000 0.915 269 L CB -0.191 41.868 42.059 0.001 0.000 1.232 269 L HN 0.470 nan 8.230 nan 0.000 0.473 270 K N 4.708 125.091 120.400 -0.028 0.000 2.402 270 K HA 0.223 4.543 4.320 -0.000 0.000 0.279 270 K C 1.070 177.720 176.600 0.084 0.000 1.082 270 K CA 1.000 57.286 56.287 -0.002 0.000 1.080 270 K CB -0.354 32.098 32.500 -0.079 0.000 0.899 270 K HN 0.919 nan 8.250 nan 0.000 0.469 271 G N 2.643 111.493 108.800 0.083 0.000 2.176 271 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.232 271 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.232 271 G C 0.655 175.625 174.900 0.117 0.000 0.986 271 G CA 0.203 45.366 45.100 0.104 0.000 0.643 271 G HN 1.243 nan 8.290 nan 0.000 0.522 272 G N -0.772 108.102 108.800 0.123 0.000 2.641 272 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.254 272 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.254 272 G C 0.905 175.894 174.900 0.148 0.000 1.315 272 G CA 0.588 45.791 45.100 0.171 0.000 0.907 272 G HN 1.589 nan 8.290 nan 0.000 0.572 273 L N 0.271 121.606 121.223 0.188 0.000 2.017 273 L HA 0.042 4.381 4.340 -0.000 0.000 0.208 273 L C 3.044 180.012 176.870 0.164 0.000 1.073 273 L CA 3.122 58.036 54.840 0.123 0.000 0.745 273 L CB -0.930 41.246 42.059 0.194 0.000 0.894 273 L HN 0.782 nan 8.230 nan 0.000 0.432 274 S N -0.459 115.327 115.700 0.143 0.000 2.393 274 S HA -0.291 4.179 4.470 -0.000 0.000 0.235 274 S C 1.996 176.659 174.600 0.106 0.000 1.061 274 S CA 2.030 60.295 58.200 0.109 0.000 1.129 274 S CB -0.707 62.549 63.200 0.093 0.000 1.011 274 S HN 0.617 nan 8.310 nan 0.000 0.436 275 S N 0.232 116.007 115.700 0.125 0.000 2.423 275 S HA 0.029 4.498 4.470 -0.000 0.000 0.231 275 S C 1.467 176.163 174.600 0.160 0.000 1.014 275 S CA 0.727 59.001 58.200 0.124 0.000 0.965 275 S CB -0.322 62.960 63.200 0.136 0.000 0.785 275 S HN 0.505 nan 8.310 nan 0.000 0.495 276 F N 3.169 123.137 119.950 0.030 0.000 2.163 276 F HA -0.040 4.487 4.527 -0.000 0.000 0.297 276 F C 2.078 177.909 175.800 0.051 0.000 1.094 276 F CA 1.292 59.315 58.000 0.039 0.000 1.290 276 F CB -0.264 38.700 39.000 -0.060 0.000 1.017 276 F HN 0.122 nan 8.300 nan 0.000 0.483 277 K N -0.360 120.093 120.400 0.089 0.000 2.574 277 K HA -0.118 4.202 4.320 -0.000 0.000 0.193 277 K C 1.544 178.094 176.600 -0.084 0.000 1.035 277 K CA 0.681 56.958 56.287 -0.017 0.000 0.982 277 K CB -0.284 32.245 32.500 0.047 0.000 0.795 277 K HN 0.272 nan 8.250 nan 0.000 0.491 278 Q N 1.356 121.107 119.800 -0.082 0.000 2.020 278 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 278 Q C 0.936 176.825 176.000 -0.185 0.000 0.982 278 Q CA 1.440 57.184 55.803 -0.098 0.000 0.838 278 Q CB -0.129 28.572 28.738 -0.062 0.000 0.899 278 Q HN 0.539 nan 8.270 nan 0.000 0.423 279 N N -0.886 117.621 118.700 -0.322 0.000 2.159 279 N HA 0.030 4.770 4.740 -0.000 0.000 0.217 279 N C -0.187 174.818 175.510 -0.841 0.000 1.223 279 N CA 0.110 52.850 53.050 -0.516 0.000 0.896 279 N CB 0.727 38.874 38.487 -0.567 0.000 1.064 279 N HN 0.253 nan 8.380 nan 0.000 0.518 280 H N -0.306 118.527 119.070 -0.394 0.000 2.676 280 H HA 0.166 4.722 4.556 -0.000 0.000 0.238 280 H C 0.680 175.789 175.328 -0.365 0.000 1.276 280 H CA -0.133 55.612 56.048 -0.505 0.000 0.983 280 H CB 1.020 30.142 29.762 -1.067 0.000 2.000 280 H HN 0.075 nan 8.280 nan 0.000 0.584 281 E N 1.810 121.918 120.200 -0.153 0.000 2.265 281 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 281 E C 1.757 178.332 176.600 -0.042 0.000 0.996 281 E CA 1.083 57.440 56.400 -0.073 0.000 0.832 281 E CB 0.152 29.811 29.700 -0.068 0.000 0.756 281 E HN 0.520 nan 8.360 nan 0.000 0.491 282 N N 0.385 119.056 118.700 -0.047 0.000 2.364 282 N HA -0.176 4.564 4.740 -0.000 0.000 0.183 282 N C 1.237 176.755 175.510 0.014 0.000 1.022 282 N CA 0.815 53.854 53.050 -0.018 0.000 0.883 282 N CB -0.285 38.192 38.487 -0.016 0.000 0.965 282 N HN 0.309 nan 8.380 nan 0.000 0.438 283 L N 0.294 121.543 121.223 0.043 0.000 2.741 283 L HA 0.277 4.617 4.340 -0.000 0.000 0.237 283 L C -0.248 176.707 176.870 0.142 0.000 1.178 283 L CA -0.434 54.474 54.840 0.112 0.000 0.973 283 L CB 0.154 42.327 42.059 0.191 0.000 1.255 283 L HN 0.085 nan 8.230 nan 0.000 0.498 284 C N -0.946 118.390 119.300 0.060 0.000 2.614 284 C HA 0.474 4.933 4.460 -0.000 0.000 0.320 284 C C -0.154 174.764 174.990 -0.120 0.000 1.200 284 C CA -0.999 58.013 59.018 -0.010 0.000 1.700 284 C CB 2.084 29.833 27.740 0.014 0.000 2.275 284 C HN 0.183 nan 8.230 nan 0.000 0.492 285 D N 2.444 122.662 120.400 -0.305 0.000 2.349 285 D HA 0.296 4.936 4.640 -0.000 0.000 0.232 285 D C -0.671 175.419 176.300 -0.350 0.000 1.071 285 D CA 0.036 53.836 54.000 -0.333 0.000 0.832 285 D CB 0.904 41.450 40.800 -0.425 0.000 1.086 285 D HN 0.468 nan 8.370 nan 0.000 0.504 286 N N 0.672 119.261 118.700 -0.185 0.000 2.430 286 N HA 0.175 4.915 4.740 -0.000 0.000 0.292 286 N C -0.243 175.204 175.510 -0.105 0.000 1.051 286 N CA -0.369 52.600 53.050 -0.134 0.000 0.917 286 N CB 2.071 40.508 38.487 -0.083 0.000 1.164 286 N HN 0.163 nan 8.380 nan 0.000 0.484 287 S N 0.842 116.488 115.700 -0.091 0.000 2.616 287 S HA 0.232 4.701 4.470 -0.000 0.000 0.277 287 S C -0.257 174.313 174.600 -0.050 0.000 1.234 287 S CA -0.769 57.390 58.200 -0.067 0.000 1.028 287 S CB 0.359 63.516 63.200 -0.071 0.000 0.988 287 S HN 0.196 nan 8.310 nan 0.000 0.522 288 K N 4.375 124.752 120.400 -0.039 0.000 2.110 288 K HA 0.257 4.577 4.320 -0.000 0.000 0.260 288 K C 0.213 176.795 176.600 -0.030 0.000 1.126 288 K CA 0.007 56.276 56.287 -0.030 0.000 1.005 288 K CB -1.233 31.254 32.500 -0.022 0.000 1.336 288 K HN 0.832 nan 8.250 nan 0.000 0.369 289 E N 0.000 120.181 120.200 -0.031 0.000 2.725 289 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 289 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 289 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440