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_B 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 0.000 176.568 176.600 -0.053 0.000 0.988 148 K CA 0.000 56.266 56.287 -0.036 0.000 0.838 148 K CB 0.000 32.482 32.500 -0.029 0.000 1.064 149 I N 0.093 120.618 120.570 -0.075 0.000 2.982 149 I HA 0.631 4.801 4.170 0.001 0.000 0.312 149 I C -0.590 175.442 176.117 -0.141 0.000 1.041 149 I CA -0.842 60.382 61.300 -0.127 0.000 1.053 149 I CB 1.757 39.636 38.000 -0.202 0.000 1.248 149 I HN 0.170 nan 8.210 nan 0.000 0.471 150 I N 2.173 122.639 120.570 -0.173 0.000 2.607 150 I HA 0.447 4.617 4.170 0.001 0.000 0.290 150 I C -1.441 174.597 176.117 -0.132 0.000 1.129 150 I CA -0.561 60.675 61.300 -0.106 0.000 1.042 150 I CB 1.411 39.389 38.000 -0.035 0.000 1.242 150 I HN 0.568 nan 8.210 nan 0.000 0.421 151 Y N 7.869 128.195 120.300 0.043 0.000 2.326 151 Y HA 0.289 4.840 4.550 0.000 0.000 0.333 151 Y C -1.664 174.297 175.900 0.101 0.000 1.240 151 Y CA -1.268 56.873 58.100 0.068 0.000 1.365 151 Y CB 0.197 38.693 38.460 0.059 0.000 1.289 151 Y HN 0.465 nan 8.280 nan 0.000 0.548 152 P HA -0.218 nan 4.420 nan 0.000 0.216 152 P C 0.898 178.358 177.300 0.267 0.000 1.157 152 P CA 1.841 65.183 63.100 0.404 0.000 0.880 152 P CB 0.337 32.282 31.700 0.408 0.000 0.791 153 N N -0.957 117.889 118.700 0.244 0.000 2.216 153 N HA -0.107 4.633 4.740 0.001 0.000 0.183 153 N C 1.190 176.747 175.510 0.077 0.000 1.017 153 N CA 1.178 54.329 53.050 0.169 0.000 0.861 153 N CB -0.873 37.714 38.487 0.166 0.000 0.986 153 N HN 0.152 nan 8.380 nan 0.000 0.428 154 D N 0.243 120.714 120.400 0.118 0.000 2.183 154 D HA -0.074 4.566 4.640 0.001 0.000 0.203 154 D C 1.944 178.275 176.300 0.051 0.000 0.969 154 D CA 0.237 54.288 54.000 0.084 0.000 0.842 154 D CB -0.195 40.676 40.800 0.119 0.000 0.957 154 D HN 0.137 nan 8.370 nan 0.000 0.484 155 L N 0.894 122.155 121.223 0.063 0.000 2.044 155 L HA 0.048 4.389 4.340 0.001 0.000 0.205 155 L C 2.081 178.962 176.870 0.017 0.000 1.075 155 L CA 1.600 56.458 54.840 0.030 0.000 0.747 155 L CB -0.917 41.146 42.059 0.008 0.000 0.903 155 L HN -0.019 nan 8.230 nan 0.000 0.435 156 A N -0.272 122.533 122.820 -0.025 0.000 1.892 156 A HA -0.330 3.991 4.320 0.001 0.000 0.218 156 A C 2.486 180.024 177.584 -0.077 0.000 1.188 156 A CA 2.353 54.285 52.037 -0.175 0.000 0.631 156 A CB -0.758 17.799 19.000 -0.739 0.000 0.822 156 A HN 0.545 nan 8.150 nan 0.000 0.447 157 K N -0.362 120.011 120.400 -0.045 0.000 2.026 157 K HA -0.158 4.162 4.320 0.001 0.000 0.208 157 K C 2.079 178.678 176.600 -0.003 0.000 1.048 157 K CA 1.741 58.022 56.287 -0.011 0.000 0.929 157 K CB -0.201 32.302 32.500 0.006 0.000 0.713 157 K HN 0.435 nan 8.250 nan 0.000 0.439 158 K N 0.046 120.446 120.400 0.000 0.000 2.147 158 K HA -0.084 4.236 4.320 0.001 0.000 0.205 158 K C 2.004 178.605 176.600 0.001 0.000 1.049 158 K CA 1.527 57.815 56.287 0.001 0.000 0.936 158 K CB -0.021 32.479 32.500 -0.001 0.000 0.722 158 K HN 0.243 nan 8.250 nan 0.000 0.446 159 M N 0.395 119.996 119.600 0.002 0.000 2.476 159 M HA -0.059 4.421 4.480 0.001 0.000 0.262 159 M C 0.392 176.699 176.300 0.013 0.000 1.079 159 M CA 0.826 56.132 55.300 0.011 0.000 1.104 159 M CB 0.106 32.722 32.600 0.026 0.000 1.409 159 M HN 0.025 nan 8.290 nan 0.000 0.467 160 T N -0.709 113.850 114.554 0.007 0.000 2.991 160 T HA 0.602 4.953 4.350 0.001 0.000 0.347 160 T C -0.555 174.150 174.700 0.007 0.000 1.122 160 T CA -0.803 61.302 62.100 0.009 0.000 1.062 160 T CB 1.489 70.362 68.868 0.009 0.000 1.043 160 T HN 0.080 nan 8.240 nan 0.000 0.491 173 V N 1.378 121.286 119.914 -0.009 0.000 2.455 173 V HA 0.302 4.422 4.120 0.001 0.000 0.273 173 V C 0.668 176.766 176.094 0.007 0.000 1.045 173 V CA -0.090 62.209 62.300 -0.003 0.000 0.976 173 V CB 0.362 32.174 31.823 -0.019 0.000 0.993 173 V HN 0.302 nan 8.190 nan 0.000 0.475 174 I N 6.255 126.847 120.570 0.036 0.000 2.378 174 I HA 0.497 4.667 4.170 0.001 0.000 0.291 174 I C -0.392 175.781 176.117 0.093 0.000 0.992 174 I CA -0.353 60.995 61.300 0.080 0.000 1.154 174 I CB 1.772 39.836 38.000 0.106 0.000 1.315 174 I HN 0.430 nan 8.210 nan 0.000 0.448 175 I N 5.081 125.683 120.570 0.053 0.000 2.378 175 I HA 0.248 4.418 4.170 0.001 0.000 0.291 175 I C -0.363 175.594 176.117 -0.267 0.000 0.992 175 I CA -0.520 60.738 61.300 -0.070 0.000 1.154 175 I CB 1.621 39.553 38.000 -0.112 0.000 1.315 175 I HN 0.522 nan 8.210 nan 0.000 0.448 176 D N 6.019 126.220 120.400 -0.332 0.000 2.249 176 D HA 0.218 4.859 4.640 0.001 0.000 0.246 176 D C -0.577 175.468 176.300 -0.426 0.000 1.114 176 D CA -0.304 53.307 54.000 -0.648 0.000 0.854 176 D CB 1.552 42.320 40.800 -0.053 0.000 1.132 176 D HN 0.559 nan 8.370 nan 0.000 0.461 177 C N 5.371 124.408 119.300 -0.439 0.000 2.513 177 C HA 0.403 4.864 4.460 0.001 0.000 0.281 177 C C 0.788 175.719 174.990 -0.097 0.000 1.501 177 C CA -0.669 58.202 59.018 -0.245 0.000 1.749 177 C CB -1.386 26.233 27.740 -0.201 0.000 2.955 177 C HN 0.402 nan 8.230 nan 0.000 0.532 178 R N 0.962 121.473 120.500 0.018 0.000 2.893 178 R HA 0.531 4.871 4.340 0.001 0.000 0.245 178 R C -2.819 173.631 176.300 0.250 0.000 1.192 178 R CA -1.690 54.484 56.100 0.122 0.000 1.077 178 R CB 0.360 30.754 30.300 0.157 0.000 1.253 178 R HN -0.016 nan 8.270 nan 0.000 0.505 179 P HA 0.007 nan 4.420 nan 0.000 0.271 179 P C -0.181 177.242 177.300 0.206 0.000 1.218 179 P CA 0.112 63.343 63.100 0.217 0.000 0.780 179 P CB 0.346 32.124 31.700 0.129 0.000 0.901 180 F N 1.467 121.369 119.950 -0.080 0.000 2.154 180 F HA -0.299 4.229 4.527 0.001 0.000 0.301 180 F C 2.019 177.750 175.800 -0.115 0.000 1.087 180 F CA 1.222 58.988 58.000 -0.391 0.000 1.274 180 F CB -0.024 38.825 39.000 -0.252 0.000 1.009 180 F HN 0.214 nan 8.300 nan 0.000 0.485 181 M N 0.630 120.201 119.600 -0.049 0.000 2.117 181 M HA -0.218 4.262 4.480 0.001 0.000 0.262 181 M C 1.895 178.153 176.300 -0.070 0.000 1.065 181 M CA 1.798 57.028 55.300 -0.116 0.000 1.114 181 M CB -0.428 32.153 32.600 -0.031 0.000 1.361 181 M HN 0.110 nan 8.290 nan 0.000 0.408 182 E N -1.848 118.364 120.200 0.020 0.000 2.107 182 E HA -0.225 4.125 4.350 0.001 0.000 0.191 182 E C 1.905 178.563 176.600 0.096 0.000 0.982 182 E CA 1.208 57.645 56.400 0.062 0.000 0.809 182 E CB -0.395 29.371 29.700 0.109 0.000 0.756 182 E HN 0.568 nan 8.360 nan 0.000 0.459 183 Y N 2.652 122.942 120.300 -0.018 0.000 2.114 183 Y HA -0.279 4.272 4.550 0.001 0.000 0.282 183 Y C 1.837 177.780 175.900 0.072 0.000 1.165 183 Y CA 1.758 59.876 58.100 0.030 0.000 1.148 183 Y CB -0.158 38.238 38.460 -0.107 0.000 0.972 183 Y HN -0.009 nan 8.280 nan 0.000 0.504 184 N N 0.494 119.086 118.700 -0.180 0.000 2.106 184 N HA -0.145 4.595 4.740 0.001 0.000 0.188 184 N C 1.668 177.097 175.510 -0.136 0.000 1.029 184 N CA 1.743 54.650 53.050 -0.239 0.000 0.848 184 N CB -0.384 37.909 38.487 -0.325 0.000 1.007 184 N HN 0.446 nan 8.380 nan 0.000 0.423 185 K N 0.133 120.473 120.400 -0.100 0.000 2.211 185 K HA 0.005 4.325 4.320 0.001 0.000 0.204 185 K C 0.583 177.146 176.600 -0.061 0.000 1.047 185 K CA 0.582 56.829 56.287 -0.066 0.000 0.935 185 K CB 0.066 32.542 32.500 -0.040 0.000 0.728 185 K HN -0.004 nan 8.250 nan 0.000 0.452 186 S N -0.413 115.261 115.700 -0.042 0.000 2.580 186 S HA 0.226 4.697 4.470 0.001 0.000 0.281 186 S C -2.034 172.593 174.600 0.046 0.000 1.129 186 S CA -1.010 57.155 58.200 -0.059 0.000 0.862 186 S CB 0.956 64.149 63.200 -0.012 0.000 1.090 186 S HN 0.454 nan 8.310 nan 0.000 0.451 187 H N 1.326 120.372 119.070 -0.040 0.000 2.969 187 H HA 0.422 4.979 4.556 0.001 0.000 0.304 187 H C -1.410 173.969 175.328 0.086 0.000 1.400 187 H CA -0.917 55.183 56.048 0.087 0.000 1.182 187 H CB 0.167 29.914 29.762 -0.024 0.000 1.865 187 H HN 0.604 nan 8.280 nan 0.000 0.512 188 I N 1.849 122.560 120.570 0.235 0.000 2.588 188 I HA -0.044 4.127 4.170 0.001 0.000 0.283 188 I C 0.849 177.063 176.117 0.162 0.000 1.119 188 I CA 0.086 61.413 61.300 0.045 0.000 1.419 188 I CB 0.524 38.343 38.000 -0.301 0.000 1.394 188 I HN 0.404 nan 8.210 nan 0.000 0.562 189 Q N 4.291 124.139 119.800 0.081 0.000 2.339 189 Q HA -0.009 4.332 4.340 0.001 0.000 0.308 189 Q C 1.150 177.238 176.000 0.147 0.000 1.097 189 Q CA 1.183 57.040 55.803 0.090 0.000 1.007 189 Q CB 0.184 28.959 28.738 0.061 0.000 1.051 189 Q HN 1.017 nan 8.270 nan 0.000 0.381 190 G N 1.626 110.549 108.800 0.206 0.000 2.179 190 G HA2 -0.325 3.636 3.960 0.001 0.000 0.260 190 G HA3 -0.325 3.636 3.960 0.001 0.000 0.260 190 G C 0.250 175.274 174.900 0.206 0.000 0.977 190 G CA -0.101 45.106 45.100 0.178 0.000 0.641 190 G HN 0.903 nan 8.290 nan 0.000 0.533 191 A N -0.295 122.712 122.820 0.313 0.000 2.462 191 A HA 0.633 4.953 4.320 0.001 0.000 0.243 191 A C 0.498 178.234 177.584 0.254 0.000 1.076 191 A CA 0.480 52.706 52.037 0.315 0.000 0.773 191 A CB 0.953 20.263 19.000 0.518 0.000 1.010 191 A HN 1.135 nan 8.150 nan 0.000 0.493 192 V N 4.071 124.047 119.914 0.103 0.000 2.394 192 V HA 0.189 4.309 4.120 0.001 0.000 0.282 192 V C 0.465 176.453 176.094 -0.177 0.000 1.031 192 V CA -0.505 61.779 62.300 -0.027 0.000 0.881 192 V CB 1.197 32.991 31.823 -0.049 0.000 0.982 192 V HN 0.973 nan 8.190 nan 0.000 0.451 193 H N 5.852 124.611 119.070 -0.519 0.000 2.610 193 H HA 0.375 4.932 4.556 0.001 0.000 0.336 193 H C -1.141 173.949 175.328 -0.397 0.000 1.087 193 H CA -0.511 55.157 56.048 -0.634 0.000 1.405 193 H CB 1.237 30.297 29.762 -1.170 0.000 1.460 193 H HN 0.343 nan 8.280 nan 0.000 0.538 194 I N 4.589 124.572 120.570 -0.979 0.000 2.404 194 I HA 0.081 4.251 4.170 0.001 0.000 0.293 194 I C 0.538 176.172 176.117 -0.806 0.000 0.992 194 I CA -0.571 60.332 61.300 -0.661 0.000 1.149 194 I CB 1.098 38.860 38.000 -0.397 0.000 1.315 194 I HN 0.642 nan 8.210 nan 0.000 0.446 195 N N 4.750 123.177 118.700 -0.455 0.000 2.402 195 N HA 0.146 4.887 4.740 0.001 0.000 0.252 195 N C 0.184 175.597 175.510 -0.162 0.000 1.118 195 N CA -0.269 52.630 53.050 -0.252 0.000 0.945 195 N CB 0.721 39.103 38.487 -0.176 0.000 1.147 195 N HN 0.611 nan 8.380 nan 0.000 0.495 196 C N 2.701 121.933 119.300 -0.115 0.000 3.183 196 C HA 0.309 4.769 4.460 0.001 0.000 0.285 196 C C 1.976 176.953 174.990 -0.022 0.000 1.313 196 C CA -0.257 58.720 59.018 -0.068 0.000 1.711 196 C CB -1.106 26.593 27.740 -0.068 0.000 2.135 196 C HN 0.878 nan 8.230 nan 0.000 0.651 197 A N 0.199 123.021 122.820 0.002 0.000 1.850 197 A HA -0.005 4.315 4.320 0.001 0.000 0.212 197 A C 0.978 178.567 177.584 0.009 0.000 1.208 197 A CA 0.996 53.047 52.037 0.024 0.000 0.609 197 A CB -0.515 18.522 19.000 0.061 0.000 0.860 197 A HN 0.489 nan 8.150 nan 0.000 0.448 198 D N 0.271 120.670 120.400 -0.001 0.000 2.487 198 D HA 0.015 4.655 4.640 0.001 0.000 0.243 198 D C 0.658 176.949 176.300 -0.015 0.000 1.154 198 D CA 0.084 54.079 54.000 -0.009 0.000 0.876 198 D CB 0.680 41.466 40.800 -0.023 0.000 1.161 198 D HN 0.052 nan 8.370 nan 0.000 0.478 199 K N 3.776 124.170 120.400 -0.009 0.000 2.280 199 K HA -0.073 4.247 4.320 0.001 0.000 0.202 199 K C 1.824 178.415 176.600 -0.015 0.000 1.047 199 K CA 0.570 56.851 56.287 -0.010 0.000 0.942 199 K CB 0.029 32.526 32.500 -0.006 0.000 0.739 199 K HN 0.603 nan 8.250 nan 0.000 0.457 200 I N 1.016 121.575 120.570 -0.018 0.000 2.163 200 I HA -0.279 3.891 4.170 0.001 0.000 0.240 200 I C 2.502 178.602 176.117 -0.028 0.000 1.081 200 I CA 1.498 62.786 61.300 -0.021 0.000 1.353 200 I CB -0.460 37.527 38.000 -0.021 0.000 1.054 200 I HN 0.134 nan 8.210 nan 0.000 0.407 201 S N 1.194 116.871 115.700 -0.038 0.000 2.357 201 S HA -0.222 4.248 4.470 0.001 0.000 0.221 201 S C 2.124 176.696 174.600 -0.047 0.000 1.031 201 S CA 0.933 59.103 58.200 -0.050 0.000 0.982 201 S CB -0.675 62.481 63.200 -0.072 0.000 0.853 201 S HN 0.371 nan 8.310 nan 0.000 0.458 202 R N 1.629 122.103 120.500 -0.043 0.000 2.119 202 R HA -0.130 4.210 4.340 0.001 0.000 0.246 202 R C 2.472 178.757 176.300 -0.025 0.000 1.146 202 R CA 1.675 57.754 56.100 -0.035 0.000 0.962 202 R CB -0.231 30.054 30.300 -0.024 0.000 0.863 202 R HN 0.446 nan 8.270 nan 0.000 0.442 203 R N -0.447 120.041 120.500 -0.021 0.000 2.093 203 R HA 0.060 4.401 4.340 0.001 0.000 0.224 203 R C 2.443 178.733 176.300 -0.017 0.000 1.101 203 R CA 1.095 57.186 56.100 -0.016 0.000 0.979 203 R CB -0.097 30.195 30.300 -0.013 0.000 0.877 203 R HN 0.238 nan 8.270 nan 0.000 0.441 204 R N 0.457 120.943 120.500 -0.022 0.000 2.189 204 R HA -0.043 4.297 4.340 0.001 0.000 0.223 204 R C 2.046 178.332 176.300 -0.023 0.000 1.092 204 R CA 0.833 56.920 56.100 -0.022 0.000 0.989 204 R CB -0.107 30.178 30.300 -0.025 0.000 0.876 204 R HN 0.247 nan 8.270 nan 0.000 0.457 205 L N 0.260 121.466 121.223 -0.029 0.000 2.084 205 L HA -0.110 4.231 4.340 0.001 0.000 0.202 205 L C 2.289 179.146 176.870 -0.022 0.000 1.074 205 L CA 1.088 55.909 54.840 -0.032 0.000 0.757 205 L CB -0.259 41.772 42.059 -0.047 0.000 0.918 205 L HN 0.147 nan 8.230 nan 0.000 0.444 206 Q N -0.469 119.322 119.800 -0.015 0.000 2.297 206 Q HA -0.226 4.114 4.340 0.001 0.000 0.208 206 Q C 1.637 177.635 176.000 -0.003 0.000 0.981 206 Q CA 1.283 57.085 55.803 -0.002 0.000 0.876 206 Q CB 0.044 28.785 28.738 0.006 0.000 0.921 206 Q HN 0.607 nan 8.270 nan 0.000 0.446 207 Q N -1.587 118.209 119.800 -0.008 0.000 1.956 207 Q HA 0.200 4.541 4.340 0.001 0.000 0.555 207 Q C 1.101 177.095 176.000 -0.009 0.000 0.966 207 Q CA 0.780 56.578 55.803 -0.007 0.000 0.791 207 Q CB 0.224 28.956 28.738 -0.009 0.000 2.750 207 Q HN 0.345 nan 8.270 nan 0.000 0.344 208 G N -0.813 107.980 108.800 -0.011 0.000 4.260 208 G HA2 0.038 3.998 3.960 0.001 0.000 0.204 208 G HA3 0.038 3.998 3.960 0.001 0.000 0.204 208 G C 0.376 175.269 174.900 -0.011 0.000 0.952 208 G CA -0.325 44.768 45.100 -0.011 0.000 0.815 208 G HN 0.046 nan 8.290 nan 0.000 0.465 209 K N -0.356 120.036 120.400 -0.013 0.000 2.442 209 K HA 0.162 4.483 4.320 0.001 0.000 0.198 209 K C 0.048 176.642 176.600 -0.011 0.000 1.044 209 K CA 0.704 56.983 56.287 -0.013 0.000 0.948 209 K CB 0.332 32.824 32.500 -0.014 0.000 0.762 209 K HN 0.361 nan 8.250 nan 0.000 0.472 210 I N -0.148 120.415 120.570 -0.012 0.000 2.775 210 I HA 0.058 4.228 4.170 0.001 0.000 0.295 210 I C -1.173 174.937 176.117 -0.011 0.000 1.287 210 I CA -0.406 60.887 61.300 -0.010 0.000 1.029 210 I CB 2.146 40.132 38.000 -0.023 0.000 1.282 210 I HN -0.018 nan 8.210 nan 0.000 0.426 211 T N 3.086 117.641 114.554 0.001 0.000 2.907 211 T HA 0.495 4.845 4.350 0.001 0.000 0.292 211 T C 0.869 175.563 174.700 -0.009 0.000 1.043 211 T CA -0.565 61.535 62.100 0.000 0.000 1.003 211 T CB 1.547 70.431 68.868 0.028 0.000 1.084 211 T HN 0.318 nan 8.240 nan 0.000 0.483 212 V N 1.945 121.842 119.914 -0.027 0.000 2.380 212 V HA -0.146 3.974 4.120 0.001 0.000 0.251 212 V C 2.587 178.663 176.094 -0.030 0.000 1.063 212 V CA 1.811 64.082 62.300 -0.049 0.000 1.055 212 V CB -1.059 30.726 31.823 -0.063 0.000 0.657 212 V HN 0.808 nan 8.190 nan 0.000 0.455 213 L N -0.516 120.715 121.223 0.014 0.000 2.046 213 L HA -0.182 4.159 4.340 0.001 0.000 0.208 213 L C 2.434 179.306 176.870 0.003 0.000 1.077 213 L CA 1.606 56.463 54.840 0.029 0.000 0.747 213 L CB -0.820 41.316 42.059 0.129 0.000 0.896 213 L HN 0.329 nan 8.230 nan 0.000 0.432 214 D N 0.433 120.882 120.400 0.082 0.000 2.106 214 D HA -0.191 4.449 4.640 0.001 0.000 0.191 214 D C 2.365 178.658 176.300 -0.011 0.000 0.997 214 D CA 1.294 55.361 54.000 0.111 0.000 0.834 214 D CB -0.278 40.591 40.800 0.115 0.000 0.956 214 D HN 0.247 nan 8.370 nan 0.000 0.448 215 L N 0.194 121.397 121.223 -0.033 0.000 2.187 215 L HA -0.169 4.171 4.340 0.001 0.000 0.213 215 L C 2.323 179.140 176.870 -0.089 0.000 1.100 215 L CA 0.632 55.433 54.840 -0.065 0.000 0.765 215 L CB -0.269 41.739 42.059 -0.084 0.000 0.904 215 L HN 0.069 nan 8.230 nan 0.000 0.437 216 I N -1.627 118.877 120.570 -0.109 0.000 2.364 216 I HA -0.137 4.034 4.170 0.001 0.000 0.241 216 I C 2.511 178.514 176.117 -0.189 0.000 1.082 216 I CA 0.726 61.950 61.300 -0.126 0.000 1.401 216 I CB -0.153 37.781 38.000 -0.111 0.000 1.126 216 I HN -0.022 nan 8.210 nan 0.000 0.429 217 S N -0.224 115.273 115.700 -0.337 0.000 2.406 217 S HA -0.131 4.340 4.470 0.001 0.000 0.228 217 S C 1.815 176.167 174.600 -0.413 0.000 1.020 217 S CA 0.891 58.752 58.200 -0.564 0.000 0.965 217 S CB -0.325 62.047 63.200 -1.381 0.000 0.798 217 S HN 0.462 nan 8.310 nan 0.000 0.488 218 C N 1.618 120.778 119.300 -0.233 0.000 2.525 218 C HA 0.224 4.684 4.460 0.001 0.000 0.279 218 C C 2.024 176.989 174.990 -0.041 0.000 1.437 218 C CA 0.078 59.069 59.018 -0.045 0.000 1.704 218 C CB -1.449 26.323 27.740 0.053 0.000 1.672 218 C HN 0.440 nan 8.230 nan 0.000 0.582 219 R N -0.264 120.189 120.500 -0.077 0.000 2.446 219 R HA 0.146 4.486 4.340 0.001 0.000 0.254 219 R C 0.899 177.171 176.300 -0.047 0.000 0.918 219 R CA 0.084 56.155 56.100 -0.048 0.000 1.069 219 R CB 0.618 30.891 30.300 -0.046 0.000 1.194 219 R HN 0.643 nan 8.270 nan 0.000 0.534 220 E N -0.595 119.560 120.200 -0.074 0.000 3.400 220 E HA 0.349 4.700 4.350 0.001 0.000 0.416 220 E C 0.546 177.126 176.600 -0.033 0.000 0.439 220 E CA -0.415 55.950 56.400 -0.058 0.000 2.569 220 E CB 0.408 30.057 29.700 -0.085 0.000 2.190 220 E HN 0.103 nan 8.360 nan 0.000 0.497 221 G N -0.278 108.506 108.800 -0.027 0.000 3.302 221 G HA2 0.129 4.089 3.960 0.001 0.000 0.170 221 G HA3 0.129 4.089 3.960 0.001 0.000 0.170 221 G C 0.468 175.380 174.900 0.019 0.000 1.119 221 G CA -0.202 44.898 45.100 0.000 0.000 0.826 221 G HN 0.059 nan 8.290 nan 0.000 0.646 222 K N 0.659 121.074 120.400 0.025 0.000 1.987 222 K HA -0.098 4.222 4.320 0.001 0.000 0.232 222 K C 0.540 177.176 176.600 0.059 0.000 1.003 222 K CA 1.354 57.665 56.287 0.039 0.000 1.066 222 K CB -0.609 31.909 32.500 0.029 0.000 0.718 222 K HN 0.361 nan 8.250 nan 0.000 0.477 223 D N 1.012 121.442 120.400 0.050 0.000 2.741 223 D HA 0.060 4.700 4.640 0.001 0.000 0.233 223 D C 1.139 177.474 176.300 0.059 0.000 1.160 223 D CA 0.053 54.095 54.000 0.071 0.000 1.003 223 D CB 0.299 41.133 40.800 0.057 0.000 1.064 223 D HN 0.240 nan 8.370 nan 0.000 0.503 224 S N -0.090 115.636 115.700 0.042 0.000 2.335 224 S HA -0.161 4.310 4.470 0.001 0.000 0.217 224 S C 1.849 176.382 174.600 -0.112 0.000 1.032 224 S CA 0.559 58.703 58.200 -0.092 0.000 0.985 224 S CB -0.560 62.491 63.200 -0.249 0.000 0.896 224 S HN 0.257 nan 8.310 nan 0.000 0.445 225 F N 2.679 122.641 119.950 0.020 0.000 2.134 225 F HA 0.059 4.587 4.527 0.001 0.000 0.299 225 F C 2.695 178.531 175.800 0.060 0.000 1.097 225 F CA 1.064 59.081 58.000 0.029 0.000 1.264 225 F CB -0.351 38.642 39.000 -0.012 0.000 1.001 225 F HN 0.072 nan 8.300 nan 0.000 0.479 226 K N 0.509 121.044 120.400 0.226 0.000 2.026 226 K HA -0.122 4.198 4.320 0.001 0.000 0.208 226 K C 2.157 178.853 176.600 0.159 0.000 1.048 226 K CA 1.315 57.700 56.287 0.163 0.000 0.929 226 K CB -0.595 31.970 32.500 0.108 0.000 0.713 226 K HN 0.301 nan 8.250 nan 0.000 0.439 227 R N 0.605 121.168 120.500 0.104 0.000 2.066 227 R HA 0.002 4.343 4.340 0.001 0.000 0.232 227 R C 2.473 178.812 176.300 0.066 0.000 1.131 227 R CA 0.988 57.130 56.100 0.070 0.000 0.955 227 R CB -0.473 29.847 30.300 0.033 0.000 0.851 227 R HN 0.228 nan 8.270 nan 0.000 0.432 228 I N 0.323 120.928 120.570 0.059 0.000 2.394 228 I HA -0.227 3.943 4.170 0.001 0.000 0.251 228 I C 1.774 177.945 176.117 0.089 0.000 1.136 228 I CA 1.104 62.428 61.300 0.039 0.000 1.425 228 I CB -0.028 37.967 38.000 -0.009 0.000 1.079 228 I HN 0.034 nan 8.210 nan 0.000 0.425 229 F N 0.852 120.812 119.950 0.017 0.000 2.451 229 F HA -0.112 4.415 4.527 0.001 0.000 0.299 229 F C 2.240 178.049 175.800 0.015 0.000 1.101 229 F CA 1.258 59.273 58.000 0.026 0.000 1.436 229 F CB -0.038 38.991 39.000 0.049 0.000 1.074 229 F HN 0.023 nan 8.300 nan 0.000 0.553 230 S N -1.101 114.609 115.700 0.017 0.000 2.497 230 S HA 0.107 4.577 4.470 0.001 0.000 0.218 230 S C 0.671 175.228 174.600 -0.072 0.000 1.023 230 S CA -0.241 57.933 58.200 -0.044 0.000 0.913 230 S CB 0.110 63.331 63.200 0.034 0.000 0.800 230 S HN 0.127 nan 8.310 nan 0.000 0.505 231 K N 2.034 122.404 120.400 -0.051 0.000 2.258 231 K HA 0.189 4.509 4.320 0.001 0.000 0.264 231 K C 0.078 176.631 176.600 -0.077 0.000 1.007 231 K CA -0.039 56.219 56.287 -0.048 0.000 0.941 231 K CB 0.573 33.057 32.500 -0.027 0.000 0.966 231 K HN 0.184 nan 8.250 nan 0.000 0.480 232 E N 2.255 122.419 120.200 -0.060 0.000 2.313 232 E HA 0.090 4.440 4.350 0.001 0.000 0.276 232 E C -0.675 175.892 176.600 -0.054 0.000 1.031 232 E CA -0.543 55.819 56.400 -0.064 0.000 0.857 232 E CB 0.606 30.278 29.700 -0.046 0.000 1.040 232 E HN 0.264 nan 8.360 nan 0.000 0.408 233 I N 5.761 126.294 120.570 -0.061 0.000 2.339 233 I HA 0.253 4.423 4.170 0.001 0.000 0.290 233 I C -0.246 175.850 176.117 -0.035 0.000 0.994 233 I CA -0.705 60.567 61.300 -0.047 0.000 1.191 233 I CB 0.714 38.681 38.000 -0.056 0.000 1.343 233 I HN 0.459 nan 8.210 nan 0.000 0.458 234 I N 7.223 127.783 120.570 -0.017 0.000 2.354 234 I HA 0.448 4.618 4.170 0.001 0.000 0.292 234 I C 0.159 176.295 176.117 0.032 0.000 0.989 234 I CA -0.700 60.600 61.300 -0.001 0.000 1.188 234 I CB 1.769 39.765 38.000 -0.006 0.000 1.342 234 I HN 0.121 nan 8.210 nan 0.000 0.457 235 V N 7.939 127.870 119.914 0.027 0.000 2.769 235 V HA 0.591 4.711 4.120 0.001 0.000 0.312 235 V C -0.890 175.254 176.094 0.084 0.000 1.061 235 V CA -0.627 61.678 62.300 0.009 0.000 0.931 235 V CB 2.202 33.994 31.823 -0.052 0.000 1.010 235 V HN 0.718 nan 8.190 nan 0.000 0.433 236 Y N 1.661 121.933 120.300 -0.047 0.000 2.592 236 Y HA 0.823 5.373 4.550 0.001 0.000 0.334 236 Y C -1.126 174.775 175.900 0.002 0.000 1.136 236 Y CA -1.206 56.873 58.100 -0.035 0.000 1.042 236 Y CB 1.512 39.931 38.460 -0.068 0.000 1.325 236 Y HN 0.661 nan 8.280 nan 0.000 0.457 237 D N 0.682 121.121 120.400 0.064 0.000 2.723 237 D HA 0.251 4.891 4.640 0.001 0.000 0.247 237 D C 0.528 176.939 176.300 0.186 0.000 1.134 237 D CA -0.467 53.550 54.000 0.028 0.000 1.099 237 D CB 0.569 41.378 40.800 0.015 0.000 1.287 237 D HN 0.595 nan 8.370 nan 0.000 0.634 238 E N -0.845 119.436 120.200 0.136 0.000 2.150 238 E HA -0.078 4.272 4.350 0.001 0.000 0.193 238 E C 0.528 177.210 176.600 0.136 0.000 0.985 238 E CA 1.817 58.309 56.400 0.153 0.000 0.814 238 E CB -0.078 29.689 29.700 0.113 0.000 0.752 238 E HN 0.620 nan 8.360 nan 0.000 0.466 239 N N -3.157 115.608 118.700 0.108 0.000 1.872 239 N HA -0.013 4.727 4.740 0.001 0.000 0.223 239 N C -0.629 174.924 175.510 0.071 0.000 1.424 239 N CA -0.131 52.974 53.050 0.091 0.000 0.710 239 N CB -0.008 38.524 38.487 0.076 0.000 1.074 239 N HN -0.188 nan 8.380 nan 0.000 0.544 240 T N 1.790 116.383 114.554 0.064 0.000 2.891 240 T HA 0.007 4.357 4.350 0.001 0.000 0.296 240 T C 0.692 175.413 174.700 0.035 0.000 1.025 240 T CA 0.804 62.931 62.100 0.045 0.000 1.149 240 T CB 0.658 69.549 68.868 0.038 0.000 1.007 240 T HN 0.283 nan 8.240 nan 0.000 0.528 241 N N 1.595 120.311 118.700 0.026 0.000 2.516 241 N HA 0.100 4.840 4.740 0.001 0.000 0.197 241 N C 0.261 175.770 175.510 -0.002 0.000 1.064 241 N CA 0.015 53.074 53.050 0.015 0.000 0.866 241 N CB 0.691 39.196 38.487 0.030 0.000 1.255 241 N HN 0.653 nan 8.380 nan 0.000 0.447 242 E N 0.735 120.939 120.200 0.007 0.000 2.186 242 E HA 0.239 4.589 4.350 0.001 0.000 0.255 242 E C -2.220 174.385 176.600 0.008 0.000 0.881 242 E CA -2.197 54.206 56.400 0.004 0.000 0.752 242 E CB 1.526 31.233 29.700 0.011 0.000 1.176 242 E HN -0.037 nan 8.360 nan 0.000 0.421 243 P HA -0.185 nan 4.420 nan 0.000 0.221 243 P C 1.235 178.550 177.300 0.026 0.000 1.145 243 P CA 1.159 64.267 63.100 0.013 0.000 0.795 243 P CB 0.253 31.953 31.700 0.000 0.000 0.775 244 S N -0.157 115.554 115.700 0.019 0.000 2.368 244 S HA -0.130 4.341 4.470 0.001 0.000 0.224 244 S C 1.886 176.498 174.600 0.021 0.000 1.029 244 S CA 0.730 58.943 58.200 0.023 0.000 0.988 244 S CB -0.907 62.302 63.200 0.016 0.000 0.838 244 S HN 0.100 nan 8.310 nan 0.000 0.462 245 R N 0.861 121.371 120.500 0.017 0.000 2.357 245 R HA 0.183 4.524 4.340 0.001 0.000 0.202 245 R C -0.264 176.043 176.300 0.011 0.000 1.047 245 R CA 0.115 56.222 56.100 0.012 0.000 1.034 245 R CB -0.376 29.931 30.300 0.013 0.000 0.875 245 R HN 0.289 nan 8.270 nan 0.000 0.473 246 V N 2.838 122.766 119.914 0.022 0.000 2.470 246 V HA 0.000 4.121 4.120 0.001 0.000 0.276 246 V C 0.716 176.807 176.094 -0.005 0.000 1.040 246 V CA 0.142 62.457 62.300 0.025 0.000 1.008 246 V CB 0.860 32.719 31.823 0.060 0.000 0.990 246 V HN 0.159 nan 8.190 nan 0.000 0.477 247 M N 7.075 126.653 119.600 -0.036 0.000 2.226 247 M HA 0.237 4.717 4.480 0.001 0.000 0.324 247 M C -1.207 174.962 176.300 -0.219 0.000 1.112 247 M CA -2.309 52.931 55.300 -0.101 0.000 1.176 247 M CB 0.210 32.768 32.600 -0.070 0.000 1.430 247 M HN 0.258 nan 8.290 nan 0.000 0.462 248 P HA -0.105 nan 4.420 nan 0.000 0.218 248 P C 1.302 178.417 177.300 -0.309 0.000 1.149 248 P CA 1.408 64.038 63.100 -0.784 0.000 0.817 248 P CB 0.072 31.467 31.700 -0.508 0.000 0.785 249 S N -1.855 113.756 115.700 -0.149 0.000 2.453 249 S HA -0.081 4.390 4.470 0.001 0.000 0.231 249 S C 1.025 175.617 174.600 -0.013 0.000 1.005 249 S CA 0.270 58.438 58.200 -0.054 0.000 0.949 249 S CB -1.015 62.160 63.200 -0.043 0.000 0.774 249 S HN 0.202 nan 8.310 nan 0.000 0.510 250 Q N 1.826 121.622 119.800 -0.008 0.000 2.364 250 Q HA 0.169 4.509 4.340 0.001 0.000 0.267 250 Q C -1.804 174.221 176.000 0.042 0.000 0.999 250 Q CA -1.595 54.220 55.803 0.021 0.000 0.886 250 Q CB 0.269 29.023 28.738 0.026 0.000 1.243 250 Q HN 0.185 nan 8.270 nan 0.000 0.415 251 P HA -0.206 nan 4.420 nan 0.000 0.218 251 P C 1.087 178.371 177.300 -0.027 0.000 1.148 251 P CA 0.917 64.007 63.100 -0.017 0.000 0.822 251 P CB 0.191 31.870 31.700 -0.036 0.000 0.784 252 L N -1.052 120.166 121.223 -0.008 0.000 1.994 252 L HA -0.198 4.142 4.340 0.001 0.000 0.208 252 L C 2.507 179.375 176.870 -0.002 0.000 1.071 252 L CA 1.916 56.744 54.840 -0.019 0.000 0.745 252 L CB -1.344 40.716 42.059 0.002 0.000 0.892 252 L HN 0.076 nan 8.230 nan 0.000 0.431 253 H N -0.126 118.921 119.070 -0.038 0.000 2.319 253 H HA -0.181 4.375 4.556 0.001 0.000 0.299 253 H C 2.273 177.578 175.328 -0.037 0.000 1.092 253 H CA 2.539 58.568 56.048 -0.032 0.000 1.302 253 H CB -0.063 29.685 29.762 -0.023 0.000 1.373 253 H HN 0.443 nan 8.280 nan 0.000 0.497 254 I N 0.322 120.934 120.570 0.069 0.000 2.163 254 I HA -0.267 3.904 4.170 0.001 0.000 0.243 254 I C 2.738 178.802 176.117 -0.088 0.000 1.085 254 I CA 1.168 62.472 61.300 0.007 0.000 1.347 254 I CB -0.242 37.770 38.000 0.020 0.000 1.044 254 I HN 0.100 nan 8.210 nan 0.000 0.408 255 V N 0.917 120.772 119.914 -0.097 0.000 2.515 255 V HA -0.229 3.891 4.120 0.001 0.000 0.250 255 V C 2.322 178.343 176.094 -0.121 0.000 1.058 255 V CA 1.415 63.647 62.300 -0.114 0.000 1.064 255 V CB -0.410 31.335 31.823 -0.131 0.000 0.675 255 V HN 0.368 nan 8.190 nan 0.000 0.461 256 L N -0.616 120.518 121.223 -0.148 0.000 2.056 256 L HA -0.100 4.241 4.340 0.001 0.000 0.207 256 L C 2.761 179.527 176.870 -0.173 0.000 1.078 256 L CA 1.261 56.008 54.840 -0.154 0.000 0.749 256 L CB -0.584 41.374 42.059 -0.169 0.000 0.901 256 L HN 0.297 nan 8.230 nan 0.000 0.433 257 E N -0.332 119.718 120.200 -0.251 0.000 2.077 257 E HA -0.200 4.150 4.350 0.001 0.000 0.193 257 E C 2.329 178.868 176.600 -0.101 0.000 0.989 257 E CA 1.387 57.669 56.400 -0.196 0.000 0.800 257 E CB -0.282 29.281 29.700 -0.230 0.000 0.746 257 E HN 0.278 nan 8.360 nan 0.000 0.452 258 S N 0.484 116.130 115.700 -0.089 0.000 2.365 258 S HA -0.142 4.328 4.470 0.001 0.000 0.225 258 S C 2.129 176.708 174.600 -0.034 0.000 1.039 258 S CA 1.040 59.208 58.200 -0.052 0.000 1.033 258 S CB -0.218 62.949 63.200 -0.056 0.000 0.887 258 S HN 0.163 nan 8.310 nan 0.000 0.447 259 L N 0.705 121.900 121.223 -0.046 0.000 2.017 259 L HA -0.090 4.251 4.340 0.001 0.000 0.208 259 L C 2.715 179.578 176.870 -0.011 0.000 1.073 259 L CA 1.513 56.339 54.840 -0.023 0.000 0.745 259 L CB -0.446 41.586 42.059 -0.044 0.000 0.894 259 L HN 0.278 nan 8.230 nan 0.000 0.432 260 K N -0.140 120.239 120.400 -0.036 0.000 2.097 260 K HA -0.216 4.104 4.320 0.001 0.000 0.206 260 K C 2.162 178.762 176.600 -0.001 0.000 1.049 260 K CA 1.193 57.465 56.287 -0.024 0.000 0.933 260 K CB -0.211 32.261 32.500 -0.047 0.000 0.717 260 K HN 0.154 nan 8.250 nan 0.000 0.442 261 R N 1.646 122.141 120.500 -0.008 0.000 2.200 261 R HA -0.135 4.205 4.340 0.001 0.000 0.234 261 R C 0.683 177.000 176.300 0.027 0.000 1.127 261 R CA 1.347 57.450 56.100 0.004 0.000 0.989 261 R CB 0.157 30.454 30.300 -0.006 0.000 0.869 261 R HN 0.172 nan 8.270 nan 0.000 0.459 262 E N -1.142 119.089 120.200 0.052 0.000 2.585 262 E HA 0.133 4.483 4.350 0.001 0.000 0.206 262 E C 0.290 177.009 176.600 0.198 0.000 1.007 262 E CA 0.328 56.788 56.400 0.100 0.000 1.028 262 E CB 1.157 30.925 29.700 0.112 0.000 1.087 262 E HN 0.601 nan 8.360 nan 0.000 0.455 263 G N 1.813 110.698 108.800 0.143 0.000 2.225 263 G HA2 -0.243 3.717 3.960 0.001 0.000 0.254 263 G HA3 -0.243 3.717 3.960 0.001 0.000 0.254 263 G C 0.386 175.327 174.900 0.069 0.000 0.988 263 G CA 0.067 45.271 45.100 0.173 0.000 0.625 263 G HN 0.060 nan 8.290 nan 0.000 0.527 264 K N 1.050 121.464 120.400 0.024 0.000 2.174 264 K HA 0.509 4.829 4.320 0.001 0.000 0.275 264 K C -0.189 176.369 176.600 -0.070 0.000 1.015 264 K CA -0.328 55.901 56.287 -0.096 0.000 0.933 264 K CB 1.272 33.713 32.500 -0.098 0.000 1.025 264 K HN 0.213 nan 8.250 nan 0.000 0.463 265 E N 3.558 123.704 120.200 -0.089 0.000 2.546 265 E HA 0.219 4.570 4.350 0.001 0.000 0.227 265 E C -2.086 174.473 176.600 -0.068 0.000 1.009 265 E CA -1.850 54.510 56.400 -0.066 0.000 0.813 265 E CB 0.767 30.433 29.700 -0.057 0.000 1.269 265 E HN 0.381 nan 8.360 nan 0.000 0.432 266 P HA 0.151 nan 4.420 nan 0.000 0.272 266 P C -0.161 177.109 177.300 -0.049 0.000 1.230 266 P CA -0.245 62.819 63.100 -0.058 0.000 0.788 266 P CB 1.179 32.845 31.700 -0.058 0.000 0.949 267 L N 0.676 121.873 121.223 -0.043 0.000 2.325 267 L HA 0.479 4.820 4.340 0.001 0.000 0.278 267 L C 0.190 177.039 176.870 -0.035 0.000 1.023 267 L CA -1.357 53.458 54.840 -0.041 0.000 0.811 267 L CB 1.647 43.683 42.059 -0.039 0.000 1.249 267 L HN 0.079 nan 8.230 nan 0.000 0.431 268 V N 3.070 122.960 119.914 -0.040 0.000 2.539 268 V HA 0.199 4.319 4.120 0.001 0.000 0.292 268 V C 0.089 176.161 176.094 -0.037 0.000 1.045 268 V CA -0.634 61.651 62.300 -0.026 0.000 0.945 268 V CB 1.975 33.782 31.823 -0.026 0.000 0.993 268 V HN 0.462 nan 8.190 nan 0.000 0.464 269 L N 5.660 126.884 121.223 0.002 0.000 2.407 269 L HA 0.265 4.606 4.340 0.001 0.000 0.282 269 L C 0.560 177.417 176.870 -0.023 0.000 1.110 269 L CA 0.247 55.075 54.840 -0.021 0.000 0.863 269 L CB -0.075 41.973 42.059 -0.018 0.000 1.207 269 L HN 0.511 nan 8.230 nan 0.000 0.454 270 K N 4.663 125.001 120.400 -0.103 0.000 2.395 270 K HA 0.219 4.540 4.320 0.001 0.000 0.283 270 K C 1.023 177.618 176.600 -0.007 0.000 1.068 270 K CA 1.026 57.237 56.287 -0.125 0.000 1.039 270 K CB -0.149 32.116 32.500 -0.391 0.000 0.924 270 K HN 0.954 nan 8.250 nan 0.000 0.468 271 G N 2.820 111.639 108.800 0.032 0.000 2.194 271 G HA2 -0.247 3.713 3.960 0.001 0.000 0.236 271 G HA3 -0.247 3.713 3.960 0.001 0.000 0.236 271 G C 0.665 175.625 174.900 0.100 0.000 0.987 271 G CA 0.209 45.355 45.100 0.077 0.000 0.635 271 G HN 1.259 nan 8.290 nan 0.000 0.520 272 G N -0.535 108.327 108.800 0.103 0.000 2.598 272 G HA2 -0.040 3.920 3.960 0.001 0.000 0.269 272 G HA3 -0.040 3.920 3.960 0.001 0.000 0.269 272 G C 0.938 175.927 174.900 0.149 0.000 1.289 272 G CA 0.725 45.920 45.100 0.158 0.000 0.926 272 G HN 1.552 nan 8.290 nan 0.000 0.567 273 L N 1.288 122.633 121.223 0.203 0.000 2.093 273 L HA 0.072 4.412 4.340 0.001 0.000 0.208 273 L C 3.260 180.238 176.870 0.180 0.000 1.085 273 L CA 3.123 58.062 54.840 0.166 0.000 0.755 273 L CB -0.828 41.371 42.059 0.234 0.000 0.904 273 L HN 1.271 nan 8.230 nan 0.000 0.435 274 S N -2.228 113.560 115.700 0.148 0.000 2.400 274 S HA -0.223 4.247 4.470 0.001 0.000 0.232 274 S C 2.130 176.796 174.600 0.109 0.000 1.025 274 S CA 1.532 59.799 58.200 0.112 0.000 0.993 274 S CB -0.928 62.326 63.200 0.091 0.000 0.808 274 S HN 0.531 nan 8.310 nan 0.000 0.478 275 S N -0.654 115.127 115.700 0.135 0.000 2.501 275 S HA 0.180 4.650 4.470 0.001 0.000 0.220 275 S C 1.227 175.938 174.600 0.186 0.000 0.997 275 S CA 0.083 58.365 58.200 0.137 0.000 0.919 275 S CB -0.559 62.725 63.200 0.142 0.000 0.778 275 S HN 0.588 nan 8.310 nan 0.000 0.523 276 F N 3.136 123.108 119.950 0.037 0.000 2.262 276 F HA 0.245 4.772 4.527 0.001 0.000 0.292 276 F C 2.062 177.892 175.800 0.051 0.000 1.081 276 F CA 1.308 59.336 58.000 0.046 0.000 1.355 276 F CB -0.257 38.715 39.000 -0.047 0.000 1.069 276 F HN 0.227 nan 8.300 nan 0.000 0.506 277 K N -0.009 120.460 120.400 0.116 0.000 2.362 277 K HA -0.168 4.153 4.320 0.001 0.000 0.200 277 K C 1.662 178.220 176.600 -0.070 0.000 1.046 277 K CA 1.381 57.669 56.287 0.000 0.000 0.952 277 K CB -0.552 31.984 32.500 0.061 0.000 0.753 277 K HN 0.406 nan 8.250 nan 0.000 0.466 278 Q N 0.566 120.333 119.800 -0.055 0.000 2.061 278 Q HA -0.080 4.261 4.340 0.001 0.000 0.204 278 Q C 1.208 177.114 176.000 -0.156 0.000 0.984 278 Q CA 1.609 57.367 55.803 -0.075 0.000 0.846 278 Q CB 0.036 28.752 28.738 -0.037 0.000 0.902 278 Q HN 0.491 nan 8.270 nan 0.000 0.421 279 N N -1.901 116.636 118.700 -0.272 0.000 2.239 279 N HA 0.024 4.765 4.740 0.001 0.000 0.208 279 N C 0.011 175.129 175.510 -0.653 0.000 1.200 279 N CA 0.298 53.087 53.050 -0.435 0.000 0.895 279 N CB 0.834 39.018 38.487 -0.505 0.000 1.085 279 N HN 0.204 nan 8.380 nan 0.000 0.500 280 H N 0.329 119.150 119.070 -0.415 0.000 2.490 280 H HA 0.184 4.740 4.556 0.001 0.000 0.285 280 H C 0.747 175.805 175.328 -0.450 0.000 1.127 280 H CA -0.054 55.662 56.048 -0.553 0.000 0.993 280 H CB 0.934 30.048 29.762 -1.079 0.000 1.653 280 H HN 0.176 nan 8.280 nan 0.000 0.557 281 E N 1.857 121.940 120.200 -0.194 0.000 2.267 281 E HA -0.162 4.189 4.350 0.001 0.000 0.197 281 E C 1.816 178.377 176.600 -0.065 0.000 0.998 281 E CA 1.113 57.453 56.400 -0.100 0.000 0.830 281 E CB 0.071 29.722 29.700 -0.081 0.000 0.751 281 E HN 0.526 nan 8.360 nan 0.000 0.491 282 N N 0.331 118.989 118.700 -0.070 0.000 2.609 282 N HA -0.151 4.589 4.740 0.001 0.000 0.190 282 N C 0.829 176.339 175.510 -0.001 0.000 1.157 282 N CA 0.657 53.688 53.050 -0.031 0.000 0.918 282 N CB 0.001 38.473 38.487 -0.024 0.000 0.978 282 N HN 0.317 nan 8.380 nan 0.000 0.448 283 L N 0.114 121.346 121.223 0.015 0.000 3.168 283 L HA 0.354 4.694 4.340 0.001 0.000 0.277 283 L C -0.400 176.563 176.870 0.156 0.000 1.245 283 L CA -0.462 54.437 54.840 0.098 0.000 1.035 283 L CB 0.509 42.669 42.059 0.169 0.000 1.399 283 L HN 0.050 nan 8.230 nan 0.000 0.580 284 C N -0.798 118.542 119.300 0.066 0.000 2.595 284 C HA 0.574 5.034 4.460 0.001 0.000 0.338 284 C C -0.193 174.733 174.990 -0.107 0.000 1.219 284 C CA -0.569 58.456 59.018 0.012 0.000 1.811 284 C CB 2.163 29.922 27.740 0.031 0.000 2.313 284 C HN 0.223 nan 8.230 nan 0.000 0.499 285 D N 1.688 121.922 120.400 -0.276 0.000 2.391 285 D HA 0.455 5.096 4.640 0.001 0.000 0.245 285 D C -0.717 175.381 176.300 -0.336 0.000 1.069 285 D CA -0.021 53.764 54.000 -0.358 0.000 0.831 285 D CB 0.825 41.260 40.800 -0.609 0.000 1.204 285 D HN 0.443 nan 8.370 nan 0.000 0.503 286 N N 0.686 119.274 118.700 -0.187 0.000 2.312 286 N HA 0.596 5.337 4.740 0.001 0.000 0.296 286 N C -1.286 174.166 175.510 -0.097 0.000 1.193 286 N CA -0.693 52.279 53.050 -0.131 0.000 0.773 286 N CB 2.168 40.605 38.487 -0.084 0.000 1.435 286 N HN 0.185 nan 8.380 nan 0.000 0.484 287 S N 0.441 116.094 115.700 -0.078 0.000 2.614 287 S HA 0.271 4.741 4.470 0.001 0.000 0.275 287 S C -1.295 173.275 174.600 -0.050 0.000 1.161 287 S CA -0.751 57.414 58.200 -0.059 0.000 0.969 287 S CB 0.677 63.841 63.200 -0.059 0.000 1.059 287 S HN 0.211 nan 8.310 nan 0.000 0.482 288 K N 3.321 123.698 120.400 -0.038 0.000 2.339 288 K HA 0.551 4.872 4.320 0.001 0.000 0.286 288 K C -0.091 176.490 176.600 -0.031 0.000 1.050 288 K CA 0.014 56.282 56.287 -0.032 0.000 0.956 288 K CB 0.754 33.239 32.500 -0.025 0.000 0.990 288 K HN 0.720 nan 8.250 nan 0.000 0.475 289 E N 0.000 120.181 120.200 -0.031 0.000 2.725 289 E HA 0.000 4.350 4.350 0.001 0.000 0.291 289 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 289 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440