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 1cdw_1_A DATA FIRST_RESID 155 DATA SEQUENCE SGIVPQLQNI VSTVNLGCKL DLKTIALRAR NAEYNPKRFA AVIMRIREPR DATA SEQUENCE TTALIFSSGK MVCTGAKSEE NSRLAARKYA RVVQKLGFPA KFLDFKIQNM DATA SEQUENCE VGSCDVKFPI RLEGLVLTHQ QFSSYEPELF PGLIYRMIKP RIVLLIFVSG DATA SEQUENCE KVVLTGAKVR AEIYEAFENI YPILKGFRK 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 155 S HA 0.000 nan 4.470 nan 0.000 0.327 155 S C 0.000 174.440 174.600 -0.267 0.000 1.055 155 S CA 0.000 57.926 58.200 -0.457 0.000 1.107 155 S CB 0.000 62.604 63.200 -0.994 0.000 0.593 156 G N 1.697 110.409 108.800 -0.147 0.000 2.141 156 G HA2 -0.174 3.786 3.960 0.000 0.000 0.242 156 G HA3 -0.174 3.786 3.960 0.000 0.000 0.242 156 G C -0.140 174.700 174.900 -0.101 0.000 0.982 156 G CA 0.304 45.348 45.100 -0.093 0.000 0.662 156 G HN 0.804 nan 8.290 nan 0.000 0.527 157 I N 0.809 121.307 120.570 -0.119 0.000 2.418 157 I HA 0.473 4.643 4.170 0.000 0.000 0.287 157 I C -0.110 175.900 176.117 -0.179 0.000 1.008 157 I CA -1.185 60.038 61.300 -0.130 0.000 1.104 157 I CB 2.202 40.137 38.000 -0.108 0.000 1.264 157 I HN -0.129 nan 8.210 nan 0.000 0.438 158 V N 7.533 127.320 119.914 -0.211 0.000 2.347 158 V HA 0.327 4.447 4.120 0.000 0.000 0.280 158 V C -2.160 173.816 176.094 -0.198 0.000 1.021 158 V CA -1.756 60.404 62.300 -0.234 0.000 0.847 158 V CB 1.187 32.871 31.823 -0.232 0.000 0.990 158 V HN 0.578 nan 8.190 nan 0.000 0.444 159 P HA 0.110 nan 4.420 nan 0.000 0.265 159 P C -0.539 176.772 177.300 0.017 0.000 1.193 159 P CA 0.085 63.104 63.100 -0.135 0.000 0.765 159 P CB 0.438 32.111 31.700 -0.045 0.000 0.823 160 Q N 2.808 122.589 119.800 -0.030 0.000 2.241 160 Q HA 0.317 4.657 4.340 0.000 0.000 0.254 160 Q C -0.834 175.171 176.000 0.008 0.000 0.917 160 Q CA -0.682 55.122 55.803 0.002 0.000 0.919 160 Q CB 0.557 29.282 28.738 -0.022 0.000 1.237 160 Q HN 0.405 nan 8.270 nan 0.000 0.434 161 L N 3.890 125.126 121.223 0.021 0.000 2.367 161 L HA 0.083 4.424 4.340 0.000 0.000 0.275 161 L C 0.861 177.736 176.870 0.009 0.000 1.129 161 L CA -0.221 54.624 54.840 0.009 0.000 0.839 161 L CB 0.857 42.922 42.059 0.010 0.000 1.133 161 L HN 0.726 nan 8.230 nan 0.000 0.453 162 Q N 1.671 121.475 119.800 0.008 0.000 2.322 162 Q HA 0.211 4.551 4.340 0.000 0.000 0.250 162 Q C -0.304 175.706 176.000 0.016 0.000 0.853 162 Q CA 0.170 55.979 55.803 0.010 0.000 0.951 162 Q CB 0.892 29.634 28.738 0.007 0.000 1.114 162 Q HN 0.680 nan 8.270 nan 0.000 0.523 163 N N -0.093 118.618 118.700 0.018 0.000 2.555 163 N HA 0.321 5.061 4.740 0.000 0.000 0.265 163 N C -1.968 173.556 175.510 0.024 0.000 1.135 163 N CA -0.276 52.788 53.050 0.024 0.000 0.925 163 N CB 1.358 39.857 38.487 0.021 0.000 1.662 163 N HN -0.205 nan 8.380 nan 0.000 0.489 164 I N 2.389 122.981 120.570 0.036 0.000 2.533 164 I HA 0.443 4.614 4.170 0.000 0.000 0.290 164 I C -0.704 175.439 176.117 0.043 0.000 1.056 164 I CA -0.824 60.499 61.300 0.039 0.000 1.057 164 I CB 1.675 39.715 38.000 0.066 0.000 1.240 164 I HN 0.284 nan 8.210 nan 0.000 0.423 165 V N 5.116 125.041 119.914 0.019 0.000 2.409 165 V HA 0.594 4.715 4.120 0.000 0.000 0.291 165 V C 0.153 176.230 176.094 -0.028 0.000 1.020 165 V CA -0.363 61.942 62.300 0.007 0.000 0.848 165 V CB 1.778 33.597 31.823 -0.007 0.000 0.990 165 V HN 0.933 nan 8.190 nan 0.000 0.430 166 S N 2.981 118.666 115.700 -0.025 0.000 2.599 166 S HA 0.927 5.397 4.470 0.000 0.000 0.294 166 S C -0.401 174.105 174.600 -0.156 0.000 1.094 166 S CA -0.514 57.592 58.200 -0.156 0.000 0.931 166 S CB 2.403 65.538 63.200 -0.108 0.000 1.093 166 S HN 0.874 nan 8.310 nan 0.000 0.488 167 T N -1.679 112.692 114.554 -0.306 0.000 2.906 167 T HA 0.835 5.185 4.350 0.000 0.000 0.295 167 T C -0.825 173.716 174.700 -0.264 0.000 1.075 167 T CA -0.809 61.169 62.100 -0.203 0.000 1.005 167 T CB 1.370 70.131 68.868 -0.177 0.000 1.136 167 T HN 1.376 nan 8.240 nan 0.000 0.498 168 V N 0.950 120.765 119.914 -0.165 0.000 3.178 168 V HA 0.709 4.829 4.120 0.000 0.000 0.302 168 V C -1.863 174.135 176.094 -0.160 0.000 1.262 168 V CA -0.933 61.234 62.300 -0.221 0.000 1.030 168 V CB 2.485 34.089 31.823 -0.364 0.000 1.074 168 V HN 1.143 nan 8.190 nan 0.000 0.438 169 N N 3.941 122.544 118.700 -0.163 0.000 2.446 169 N HA 0.439 5.179 4.740 0.000 0.000 0.265 169 N C 0.476 175.951 175.510 -0.058 0.000 0.975 169 N CA -0.486 52.509 53.050 -0.091 0.000 0.928 169 N CB 1.346 39.788 38.487 -0.076 0.000 1.160 169 N HN 0.680 nan 8.380 nan 0.000 0.495 170 L N 2.417 123.628 121.223 -0.020 0.000 2.551 170 L HA 0.138 4.478 4.340 0.000 0.000 0.228 170 L C 1.344 178.234 176.870 0.034 0.000 1.153 170 L CA 0.599 55.455 54.840 0.027 0.000 0.851 170 L CB -0.593 41.480 42.059 0.024 0.000 0.959 170 L HN 0.859 nan 8.230 nan 0.000 0.451 171 G N 0.721 109.529 108.800 0.013 0.000 2.179 171 G HA2 -0.318 3.642 3.960 0.000 0.000 0.257 171 G HA3 -0.318 3.642 3.960 0.000 0.000 0.257 171 G C 0.164 175.082 174.900 0.030 0.000 1.010 171 G CA 0.277 45.390 45.100 0.021 0.000 0.736 171 G HN 0.561 nan 8.290 nan 0.000 0.513 172 C N -2.692 116.622 119.300 0.025 0.000 3.241 172 C HA 0.796 5.256 4.460 0.000 0.000 0.348 172 C C -0.131 174.870 174.990 0.019 0.000 1.180 172 C CA -2.033 57.010 59.018 0.041 0.000 1.273 172 C CB 1.200 28.990 27.740 0.085 0.000 1.620 172 C HN 0.363 nan 8.230 nan 0.000 0.510 173 K N 1.058 121.480 120.400 0.036 0.000 2.414 173 K HA 0.683 5.003 4.320 0.000 0.000 0.272 173 K C -0.545 176.059 176.600 0.006 0.000 0.993 173 K CA 0.207 56.505 56.287 0.018 0.000 0.964 173 K CB 0.175 32.698 32.500 0.038 0.000 0.925 173 K HN 0.597 nan 8.250 nan 0.000 0.487 174 L N 1.572 122.739 121.223 -0.094 0.000 2.370 174 L HA 0.287 4.627 4.340 0.000 0.000 0.266 174 L C -0.703 176.074 176.870 -0.155 0.000 1.002 174 L CA -0.331 54.326 54.840 -0.306 0.000 0.818 174 L CB 2.003 43.761 42.059 -0.502 0.000 1.325 174 L HN 0.595 nan 8.230 nan 0.000 0.418 175 D N 2.459 122.849 120.400 -0.017 0.000 2.428 175 D HA 0.117 4.757 4.640 0.000 0.000 0.221 175 D C 0.830 177.065 176.300 -0.108 0.000 1.123 175 D CA -0.411 53.620 54.000 0.051 0.000 0.869 175 D CB 1.135 42.075 40.800 0.233 0.000 1.032 175 D HN 0.270 nan 8.370 nan 0.000 0.506 176 L N 4.242 125.273 121.223 -0.320 0.000 2.127 176 L HA -0.148 4.192 4.340 0.000 0.000 0.211 176 L C 2.354 178.958 176.870 -0.444 0.000 1.089 176 L CA 1.499 55.989 54.840 -0.584 0.000 0.757 176 L CB -0.571 40.773 42.059 -1.190 0.000 0.899 176 L HN 0.376 nan 8.230 nan 0.000 0.434 177 K N -1.216 119.045 120.400 -0.232 0.000 2.057 177 K HA -0.128 4.192 4.320 0.000 0.000 0.207 177 K C 1.993 178.619 176.600 0.043 0.000 1.049 177 K CA 1.774 58.073 56.287 0.020 0.000 0.931 177 K CB -0.308 32.249 32.500 0.095 0.000 0.714 177 K HN 0.307 nan 8.250 nan 0.000 0.440 178 T N 1.617 116.206 114.554 0.059 0.000 2.777 178 T HA -0.082 4.268 4.350 0.000 0.000 0.266 178 T C 1.906 176.675 174.700 0.115 0.000 1.040 178 T CA 1.049 63.214 62.100 0.108 0.000 1.141 178 T CB -0.161 68.816 68.868 0.182 0.000 0.868 178 T HN 0.121 nan 8.240 nan 0.000 0.444 179 I N 1.351 121.972 120.570 0.086 0.000 2.179 179 I HA -0.192 3.978 4.170 0.000 0.000 0.242 179 I C 2.897 179.038 176.117 0.040 0.000 1.088 179 I CA 1.167 62.499 61.300 0.052 0.000 1.357 179 I CB -0.430 37.524 38.000 -0.077 0.000 1.051 179 I HN 0.196 nan 8.210 nan 0.000 0.409 180 A N 0.396 123.231 122.820 0.024 0.000 1.933 180 A HA -0.201 4.119 4.320 0.000 0.000 0.218 180 A C 2.224 179.851 177.584 0.072 0.000 1.175 180 A CA 1.482 53.559 52.037 0.067 0.000 0.628 180 A CB -0.665 18.416 19.000 0.136 0.000 0.814 180 A HN 0.397 nan 8.150 nan 0.000 0.444 181 L N -0.425 120.840 121.223 0.070 0.000 2.072 181 L HA -0.034 4.306 4.340 0.000 0.000 0.205 181 L C 2.383 179.286 176.870 0.054 0.000 1.079 181 L CA 1.852 56.729 54.840 0.061 0.000 0.752 181 L CB -0.397 41.697 42.059 0.058 0.000 0.906 181 L HN 0.336 nan 8.230 nan 0.000 0.436 182 R N -0.134 120.402 120.500 0.060 0.000 2.112 182 R HA 0.295 4.635 4.340 0.000 0.000 0.216 182 R C 0.838 177.171 176.300 0.056 0.000 1.080 182 R CA 0.551 56.684 56.100 0.056 0.000 0.996 182 R CB -0.343 29.995 30.300 0.063 0.000 0.902 182 R HN 0.378 nan 8.270 nan 0.000 0.449 183 A N 3.036 125.895 122.820 0.064 0.000 2.331 183 A HA 0.246 4.566 4.320 0.000 0.000 0.283 183 A C 0.016 177.634 177.584 0.057 0.000 1.142 183 A CA -0.721 51.355 52.037 0.063 0.000 0.812 183 A CB 0.376 19.421 19.000 0.076 0.000 1.074 183 A HN 0.139 nan 8.150 nan 0.000 0.497 184 R N 2.652 123.182 120.500 0.050 0.000 2.594 184 R HA 0.145 4.485 4.340 0.000 0.000 0.272 184 R C -0.764 175.569 176.300 0.055 0.000 1.074 184 R CA -0.271 55.855 56.100 0.044 0.000 1.105 184 R CB -0.227 30.093 30.300 0.033 0.000 1.008 184 R HN 0.732 nan 8.270 nan 0.000 0.472 185 N N -1.409 117.322 118.700 0.052 0.000 2.735 185 N HA -0.197 4.543 4.740 0.000 0.000 0.248 185 N C -1.115 174.440 175.510 0.075 0.000 1.083 185 N CA 1.417 54.503 53.050 0.061 0.000 0.703 185 N CB -1.213 37.314 38.487 0.066 0.000 1.005 185 N HN 0.835 nan 8.380 nan 0.000 0.550 186 A N 0.388 123.248 122.820 0.067 0.000 2.356 186 A HA 0.658 4.978 4.320 0.000 0.000 0.310 186 A C 0.050 177.674 177.584 0.067 0.000 1.075 186 A CA -0.635 51.442 52.037 0.066 0.000 0.746 186 A CB 1.604 20.642 19.000 0.064 0.000 1.221 186 A HN 0.264 nan 8.150 nan 0.000 0.443 187 E N 0.957 121.201 120.200 0.074 0.000 2.367 187 E HA 0.654 5.004 4.350 0.000 0.000 0.273 187 E C -2.019 174.680 176.600 0.165 0.000 0.903 187 E CA -0.772 55.685 56.400 0.095 0.000 0.764 187 E CB 2.190 31.928 29.700 0.063 0.000 1.252 187 E HN 0.595 nan 8.360 nan 0.000 0.446 188 Y N 2.085 122.382 120.300 -0.005 0.000 2.362 188 Y HA 0.392 4.942 4.550 0.000 0.000 0.326 188 Y C -1.858 174.039 175.900 -0.006 0.000 1.083 188 Y CA -1.128 56.961 58.100 -0.018 0.000 1.073 188 Y CB 1.847 40.288 38.460 -0.033 0.000 1.211 188 Y HN 0.698 nan 8.280 nan 0.000 0.433 189 N N 8.833 127.268 118.700 -0.441 0.000 2.690 189 N HA 0.340 5.080 4.740 0.000 0.000 0.255 189 N C -2.439 172.777 175.510 -0.489 0.000 1.195 189 N CA -2.325 50.474 53.050 -0.418 0.000 0.790 189 N CB 1.742 40.136 38.487 -0.155 0.000 1.216 189 N HN 0.373 nan 8.380 nan 0.000 0.528 190 P HA -0.186 nan 4.420 nan 0.000 0.217 190 P C 0.871 178.055 177.300 -0.192 0.000 1.148 190 P CA 1.063 63.880 63.100 -0.472 0.000 0.828 190 P CB 0.548 32.005 31.700 -0.405 0.000 0.783 191 K N -0.592 119.708 120.400 -0.165 0.000 2.365 191 K HA -0.053 4.267 4.320 0.000 0.000 0.199 191 K C 2.283 178.862 176.600 -0.035 0.000 1.045 191 K CA 0.504 56.744 56.287 -0.078 0.000 0.962 191 K CB 0.017 32.476 32.500 -0.069 0.000 0.759 191 K HN 0.143 nan 8.250 nan 0.000 0.469 192 R N -1.353 119.128 120.500 -0.031 0.000 2.142 192 R HA 0.081 4.421 4.340 0.000 0.000 0.204 192 R C -0.338 176.058 176.300 0.160 0.000 1.059 192 R CA 0.288 56.411 56.100 0.037 0.000 1.055 192 R CB 0.575 30.886 30.300 0.018 0.000 0.976 192 R HN -0.053 nan 8.270 nan 0.000 0.483 193 F N -1.658 118.250 119.950 -0.070 0.000 2.641 193 F HA 0.421 4.948 4.527 0.000 0.000 0.308 193 F C -0.599 175.187 175.800 -0.023 0.000 1.105 193 F CA -1.120 56.860 58.000 -0.033 0.000 0.964 193 F CB 1.706 40.683 39.000 -0.038 0.000 1.294 193 F HN -0.056 nan 8.300 nan 0.000 0.442 194 A N 2.858 125.260 122.820 -0.697 0.000 2.259 194 A HA 0.698 5.018 4.320 0.000 0.000 0.208 194 A C 0.368 177.677 177.584 -0.458 0.000 1.201 194 A CA 0.821 52.616 52.037 -0.402 0.000 0.824 194 A CB -0.953 17.902 19.000 -0.241 0.000 0.838 194 A HN 1.028 nan 8.150 nan 0.000 0.485 195 A N -1.324 121.054 122.820 -0.737 0.000 2.435 195 A HA 0.675 4.995 4.320 0.000 0.000 0.296 195 A C -0.578 176.927 177.584 -0.131 0.000 1.147 195 A CA -0.452 51.168 52.037 -0.695 0.000 0.775 195 A CB 0.928 19.044 19.000 -1.474 0.000 1.340 195 A HN 0.272 nan 8.150 nan 0.000 0.427 196 V N 1.186 120.971 119.914 -0.215 0.000 2.498 196 V HA 0.293 4.413 4.120 0.000 0.000 0.279 196 V C -0.332 175.729 176.094 -0.054 0.000 1.048 196 V CA 0.022 62.286 62.300 -0.060 0.000 0.967 196 V CB 1.030 32.762 31.823 -0.152 0.000 0.988 196 V HN 0.579 nan 8.190 nan 0.000 0.473 197 I N 6.361 126.946 120.570 0.025 0.000 2.312 197 I HA 0.450 4.620 4.170 0.000 0.000 0.290 197 I C -0.077 176.045 176.117 0.009 0.000 1.008 197 I CA 0.090 61.394 61.300 0.006 0.000 1.226 197 I CB 1.130 39.148 38.000 0.029 0.000 1.371 197 I HN 0.533 nan 8.210 nan 0.000 0.468 198 M N 6.803 126.391 119.600 -0.020 0.000 2.535 198 M HA 0.582 5.062 4.480 0.000 0.000 0.314 198 M C -1.240 175.157 176.300 0.161 0.000 1.153 198 M CA -0.468 54.876 55.300 0.073 0.000 0.924 198 M CB 2.170 34.836 32.600 0.109 0.000 1.710 198 M HN 0.515 nan 8.290 nan 0.000 0.451 199 R N 4.055 124.695 120.500 0.232 0.000 2.795 199 R HA 0.776 5.116 4.340 0.000 0.000 0.275 199 R C -1.271 175.152 176.300 0.206 0.000 0.981 199 R CA -0.834 55.416 56.100 0.251 0.000 0.917 199 R CB 2.480 32.856 30.300 0.127 0.000 1.202 199 R HN 0.815 nan 8.270 nan 0.000 0.469 200 I N -1.400 119.258 120.570 0.146 0.000 2.730 200 I HA 0.488 4.658 4.170 0.000 0.000 0.298 200 I C 0.508 176.632 176.117 0.012 0.000 1.089 200 I CA -1.270 60.027 61.300 -0.004 0.000 1.041 200 I CB 2.402 40.279 38.000 -0.205 0.000 1.235 200 I HN 0.546 nan 8.210 nan 0.000 0.423 201 R N 1.414 121.910 120.500 -0.007 0.000 2.240 201 R HA 0.298 4.638 4.340 0.000 0.000 0.203 201 R C -0.105 176.190 176.300 -0.008 0.000 1.011 201 R CA 0.559 56.660 56.100 0.001 0.000 1.007 201 R CB -0.216 30.084 30.300 -0.000 0.000 0.911 201 R HN 0.707 nan 8.270 nan 0.000 0.468 202 E N 0.418 120.601 120.200 -0.029 0.000 2.334 202 E HA 0.372 4.722 4.350 0.000 0.000 0.280 202 E C -2.825 173.744 176.600 -0.053 0.000 0.899 202 E CA -2.716 53.666 56.400 -0.030 0.000 0.813 202 E CB 1.541 31.224 29.700 -0.028 0.000 1.318 202 E HN -0.082 nan 8.360 nan 0.000 0.399 203 P HA 0.159 nan 4.420 nan 0.000 0.271 203 P C -0.750 176.560 177.300 0.017 0.000 1.216 203 P CA -0.283 62.817 63.100 -0.001 0.000 0.771 203 P CB 0.460 32.170 31.700 0.016 0.000 0.864 204 R N 2.898 123.413 120.500 0.026 0.000 2.457 204 R HA 0.179 4.519 4.340 0.000 0.000 0.335 204 R C -0.117 176.227 176.300 0.073 0.000 1.003 204 R CA 0.763 56.888 56.100 0.041 0.000 1.003 204 R CB -0.719 29.599 30.300 0.031 0.000 0.950 204 R HN 0.635 nan 8.270 nan 0.000 0.428 205 T N -0.333 114.291 114.554 0.118 0.000 2.762 205 T HA 0.417 4.767 4.350 0.000 0.000 0.301 205 T C -0.714 174.117 174.700 0.219 0.000 1.299 205 T CA -0.853 61.349 62.100 0.171 0.000 1.005 205 T CB 2.119 71.139 68.868 0.252 0.000 1.377 205 T HN 0.261 nan 8.240 nan 0.000 0.504 206 T N 0.901 115.550 114.554 0.157 0.000 2.881 206 T HA 0.789 5.139 4.350 0.000 0.000 0.290 206 T C -0.524 174.115 174.700 -0.101 0.000 1.000 206 T CA -0.563 61.578 62.100 0.068 0.000 0.978 206 T CB 1.376 70.258 68.868 0.024 0.000 0.997 206 T HN 1.092 nan 8.240 nan 0.000 0.443 207 A N 3.152 125.752 122.820 -0.367 0.000 2.337 207 A HA 0.908 5.228 4.320 0.000 0.000 0.331 207 A C -0.955 176.476 177.584 -0.255 0.000 1.137 207 A CA -0.767 50.952 52.037 -0.531 0.000 0.807 207 A CB 0.798 19.004 19.000 -1.324 0.000 1.250 207 A HN 0.818 nan 8.150 nan 0.000 0.468 208 L N 2.469 123.612 121.223 -0.134 0.000 2.342 208 L HA 0.472 4.812 4.340 0.000 0.000 0.276 208 L C -1.073 175.717 176.870 -0.132 0.000 0.997 208 L CA -0.080 54.711 54.840 -0.081 0.000 0.838 208 L CB 1.240 43.389 42.059 0.149 0.000 1.224 208 L HN 0.566 nan 8.230 nan 0.000 0.416 209 I N 3.086 123.491 120.570 -0.275 0.000 2.339 209 I HA 0.371 4.541 4.170 0.000 0.000 0.290 209 I C -0.535 175.360 176.117 -0.369 0.000 0.994 209 I CA -0.331 60.850 61.300 -0.197 0.000 1.191 209 I CB 1.169 39.064 38.000 -0.176 0.000 1.343 209 I HN 0.304 nan 8.210 nan 0.000 0.458 210 F N 2.931 122.801 119.950 -0.133 0.000 2.399 210 F HA 0.195 4.722 4.527 0.000 0.000 0.328 210 F C 1.764 177.462 175.800 -0.171 0.000 1.084 210 F CA -0.515 57.394 58.000 -0.152 0.000 1.053 210 F CB 1.463 40.386 39.000 -0.129 0.000 1.209 210 F HN 0.538 nan 8.300 nan 0.000 0.502 211 S N -0.892 114.798 115.700 -0.018 0.000 2.469 211 S HA -0.196 4.275 4.470 0.000 0.000 0.238 211 S C 1.877 176.457 174.600 -0.033 0.000 0.998 211 S CA 1.068 59.222 58.200 -0.078 0.000 0.957 211 S CB -0.912 62.241 63.200 -0.077 0.000 0.764 211 S HN 0.702 nan 8.310 nan 0.000 0.514 212 S N 0.889 116.600 115.700 0.019 0.000 2.447 212 S HA 0.319 4.789 4.470 0.000 0.000 0.233 212 S C 1.772 176.363 174.600 -0.015 0.000 1.006 212 S CA 0.833 59.032 58.200 -0.002 0.000 0.957 212 S CB -0.781 62.411 63.200 -0.014 0.000 0.773 212 S HN 1.462 nan 8.310 nan 0.000 0.507 213 G N 0.463 109.253 108.800 -0.016 0.000 2.201 213 G HA2 -0.191 3.769 3.960 0.000 0.000 0.212 213 G HA3 -0.191 3.769 3.960 0.000 0.000 0.212 213 G C -0.049 174.845 174.900 -0.011 0.000 0.994 213 G CA -0.087 44.993 45.100 -0.033 0.000 0.644 213 G HN 0.557 nan 8.290 nan 0.000 0.508 214 K N 0.245 120.651 120.400 0.011 0.000 2.185 214 K HA 0.688 5.008 4.320 0.000 0.000 0.271 214 K C 0.070 176.733 176.600 0.106 0.000 1.013 214 K CA -0.194 56.092 56.287 -0.003 0.000 0.943 214 K CB 1.326 33.766 32.500 -0.099 0.000 0.998 214 K HN 0.350 nan 8.250 nan 0.000 0.468 215 M N 1.962 121.598 119.600 0.060 0.000 2.446 215 M HA 0.350 4.830 4.480 0.000 0.000 0.294 215 M C -1.785 174.559 176.300 0.073 0.000 1.158 215 M CA -0.844 54.519 55.300 0.106 0.000 0.899 215 M CB 1.945 34.570 32.600 0.042 0.000 1.687 215 M HN 0.274 nan 8.290 nan 0.000 0.455 216 V N 3.289 123.273 119.914 0.118 0.000 2.495 216 V HA 0.521 4.641 4.120 0.000 0.000 0.298 216 V C -0.953 175.152 176.094 0.017 0.000 1.031 216 V CA -0.746 61.599 62.300 0.074 0.000 0.871 216 V CB 1.467 33.378 31.823 0.146 0.000 0.988 216 V HN 0.982 nan 8.190 nan 0.000 0.432 217 C N 5.465 124.786 119.300 0.035 0.000 2.345 217 C HA 0.892 5.352 4.460 0.000 0.000 0.323 217 C C 0.433 175.467 174.990 0.073 0.000 1.276 217 C CA 0.079 59.132 59.018 0.057 0.000 1.543 217 C CB 0.287 28.144 27.740 0.194 0.000 2.211 217 C HN 1.092 nan 8.230 nan 0.000 0.493 218 T N 1.669 116.260 114.554 0.063 0.000 2.906 218 T HA 0.751 5.101 4.350 0.000 0.000 0.295 218 T C 0.746 175.491 174.700 0.074 0.000 1.075 218 T CA 0.331 62.465 62.100 0.058 0.000 1.005 218 T CB 1.416 70.301 68.868 0.028 0.000 1.136 218 T HN 2.199 nan 8.240 nan 0.000 0.498 219 G N 0.299 109.136 108.800 0.061 0.000 2.213 219 G HA2 0.070 4.030 3.960 0.000 0.000 0.236 219 G HA3 0.070 4.030 3.960 0.000 0.000 0.236 219 G C 0.479 175.417 174.900 0.063 0.000 0.991 219 G CA -0.009 45.126 45.100 0.058 0.000 0.629 219 G HN 1.565 nan 8.290 nan 0.000 0.517 220 A N 0.024 122.893 122.820 0.080 0.000 2.406 220 A HA 0.627 4.947 4.320 0.000 0.000 0.243 220 A C 1.329 178.946 177.584 0.055 0.000 1.082 220 A CA 0.909 52.991 52.037 0.075 0.000 0.786 220 A CB 0.362 19.421 19.000 0.099 0.000 1.029 220 A HN 0.160 nan 8.150 nan 0.000 0.495 221 K N 0.059 120.486 120.400 0.045 0.000 2.367 221 K HA 0.115 4.435 4.320 0.000 0.000 0.194 221 K C 0.290 176.912 176.600 0.036 0.000 1.027 221 K CA 1.004 57.311 56.287 0.034 0.000 1.075 221 K CB -0.027 32.488 32.500 0.026 0.000 0.845 221 K HN 0.844 nan 8.250 nan 0.000 0.529 222 S N -1.059 114.669 115.700 0.047 0.000 2.596 222 S HA 0.337 4.807 4.470 0.000 0.000 0.270 222 S C 0.376 175.020 174.600 0.072 0.000 1.155 222 S CA -0.746 57.484 58.200 0.049 0.000 0.827 222 S CB 1.649 64.874 63.200 0.041 0.000 1.130 222 S HN -0.116 nan 8.310 nan 0.000 0.467 223 E N 1.256 121.503 120.200 0.078 0.000 2.077 223 E HA -0.100 4.250 4.350 0.000 0.000 0.193 223 E C 1.608 178.277 176.600 0.114 0.000 0.989 223 E CA 1.878 58.353 56.400 0.124 0.000 0.800 223 E CB -0.209 29.559 29.700 0.112 0.000 0.746 223 E HN 0.767 nan 8.360 nan 0.000 0.452 224 E N 0.434 120.671 120.200 0.061 0.000 2.051 224 E HA -0.163 4.187 4.350 0.000 0.000 0.192 224 E C 1.955 178.562 176.600 0.012 0.000 0.991 224 E CA 0.928 57.339 56.400 0.019 0.000 0.799 224 E CB -0.180 29.526 29.700 0.011 0.000 0.748 224 E HN 0.289 nan 8.360 nan 0.000 0.449 225 N N -0.039 118.681 118.700 0.033 0.000 2.223 225 N HA -0.127 4.613 4.740 0.000 0.000 0.185 225 N C 1.927 177.478 175.510 0.068 0.000 1.016 225 N CA 0.594 53.665 53.050 0.035 0.000 0.863 225 N CB 0.015 38.525 38.487 0.037 0.000 0.983 225 N HN -0.027 nan 8.380 nan 0.000 0.429 226 S N 0.785 116.554 115.700 0.115 0.000 2.357 226 S HA -0.065 4.405 4.470 0.000 0.000 0.221 226 S C 1.904 176.629 174.600 0.208 0.000 1.031 226 S CA 0.832 59.154 58.200 0.202 0.000 0.982 226 S CB 0.023 63.385 63.200 0.270 0.000 0.853 226 S HN 0.268 nan 8.310 nan 0.000 0.458 227 R N 0.122 120.648 120.500 0.043 0.000 2.092 227 R HA -0.045 4.295 4.340 0.000 0.000 0.231 227 R C 2.317 178.534 176.300 -0.138 0.000 1.119 227 R CA 1.425 57.327 56.100 -0.329 0.000 0.970 227 R CB -0.450 29.493 30.300 -0.596 0.000 0.864 227 R HN 0.435 nan 8.270 nan 0.000 0.440 228 L N 0.716 121.889 121.223 -0.083 0.000 2.017 228 L HA -0.073 4.267 4.340 0.000 0.000 0.208 228 L C 2.229 179.071 176.870 -0.047 0.000 1.073 228 L CA 2.240 57.029 54.840 -0.084 0.000 0.745 228 L CB -0.760 41.261 42.059 -0.063 0.000 0.894 228 L HN 0.218 nan 8.230 nan 0.000 0.432 229 A N -0.360 122.473 122.820 0.021 0.000 1.902 229 A HA -0.098 4.222 4.320 0.000 0.000 0.217 229 A C 2.474 180.160 177.584 0.170 0.000 1.181 229 A CA 1.927 53.981 52.037 0.029 0.000 0.623 229 A CB -1.282 17.806 19.000 0.146 0.000 0.818 229 A HN 0.612 nan 8.150 nan 0.000 0.443 230 A N -0.310 122.711 122.820 0.335 0.000 1.908 230 A HA -0.192 4.128 4.320 0.000 0.000 0.218 230 A C 2.254 180.121 177.584 0.472 0.000 1.181 230 A CA 1.537 53.884 52.037 0.516 0.000 0.627 230 A CB -0.484 18.872 19.000 0.593 0.000 0.818 230 A HN 0.506 nan 8.150 nan 0.000 0.445 231 R N -0.290 120.304 120.500 0.157 0.000 2.115 231 R HA -0.069 4.271 4.340 0.000 0.000 0.230 231 R C 2.057 178.326 176.300 -0.052 0.000 1.111 231 R CA 1.372 57.386 56.100 -0.143 0.000 0.976 231 R CB -0.315 29.709 30.300 -0.459 0.000 0.870 231 R HN 0.558 nan 8.270 nan 0.000 0.445 232 K N -0.223 120.131 120.400 -0.076 0.000 2.057 232 K HA -0.141 4.179 4.320 0.000 0.000 0.206 232 K C 2.012 178.556 176.600 -0.093 0.000 1.050 232 K CA 1.431 57.635 56.287 -0.140 0.000 0.935 232 K CB -0.176 32.172 32.500 -0.254 0.000 0.715 232 K HN 0.153 nan 8.250 nan 0.000 0.439 233 Y N 0.770 121.112 120.300 0.071 0.000 2.200 233 Y HA -0.170 4.380 4.550 0.000 0.000 0.290 233 Y C 2.476 178.429 175.900 0.088 0.000 1.137 233 Y CA 1.097 59.243 58.100 0.077 0.000 1.163 233 Y CB -0.654 37.861 38.460 0.093 0.000 0.988 233 Y HN 0.075 nan 8.280 nan 0.000 0.518 234 A N 0.113 123.110 122.820 0.294 0.000 1.902 234 A HA -0.211 4.109 4.320 0.000 0.000 0.217 234 A C 2.198 179.871 177.584 0.148 0.000 1.181 234 A CA 1.755 53.940 52.037 0.247 0.000 0.623 234 A CB -0.453 18.774 19.000 0.379 0.000 0.818 234 A HN 0.237 nan 8.150 nan 0.000 0.443 235 R N -0.472 120.079 120.500 0.085 0.000 2.081 235 R HA -0.048 4.292 4.340 0.000 0.000 0.235 235 R C 2.037 178.376 176.300 0.064 0.000 1.131 235 R CA 1.329 57.455 56.100 0.045 0.000 0.960 235 R CB -1.320 28.975 30.300 -0.008 0.000 0.856 235 R HN 0.360 nan 8.270 nan 0.000 0.436 236 V N -0.023 119.934 119.914 0.071 0.000 2.287 236 V HA -0.250 3.870 4.120 0.000 0.000 0.248 236 V C 2.257 178.421 176.094 0.118 0.000 1.053 236 V CA 1.935 64.284 62.300 0.083 0.000 1.027 236 V CB -0.480 31.400 31.823 0.095 0.000 0.646 236 V HN 0.093 nan 8.190 nan 0.000 0.447 237 V N -0.341 119.650 119.914 0.129 0.000 2.343 237 V HA -0.349 3.771 4.120 0.000 0.000 0.247 237 V C 2.385 178.621 176.094 0.237 0.000 1.051 237 V CA 2.415 64.802 62.300 0.146 0.000 1.036 237 V CB -0.714 31.134 31.823 0.041 0.000 0.654 237 V HN 0.656 nan 8.190 nan 0.000 0.451 238 Q N 0.203 120.102 119.800 0.166 0.000 2.020 238 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 238 Q C 2.383 178.454 176.000 0.119 0.000 0.982 238 Q CA 1.875 57.766 55.803 0.148 0.000 0.838 238 Q CB -0.149 28.649 28.738 0.101 0.000 0.899 238 Q HN 0.534 nan 8.270 nan 0.000 0.423 239 K N -0.135 120.320 120.400 0.092 0.000 2.209 239 K HA -0.142 4.178 4.320 0.000 0.000 0.204 239 K C 1.908 178.546 176.600 0.064 0.000 1.048 239 K CA 0.671 56.994 56.287 0.061 0.000 0.940 239 K CB 0.017 32.545 32.500 0.047 0.000 0.729 239 K HN 0.198 nan 8.250 nan 0.000 0.451 240 L N -0.530 120.764 121.223 0.118 0.000 2.275 240 L HA -0.076 4.264 4.340 0.000 0.000 0.215 240 L C 1.522 178.381 176.870 -0.019 0.000 1.119 240 L CA 1.937 56.843 54.840 0.110 0.000 0.790 240 L CB -0.232 41.994 42.059 0.277 0.000 0.919 240 L HN 0.501 nan 8.230 nan 0.000 0.443 241 G N -3.197 105.600 108.800 -0.005 0.000 2.260 241 G HA2 -0.216 3.744 3.960 0.000 0.000 0.179 241 G HA3 -0.216 3.744 3.960 0.000 0.000 0.179 241 G C 0.261 175.066 174.900 -0.158 0.000 1.002 241 G CA -0.429 44.593 45.100 -0.129 0.000 0.677 241 G HN 0.128 nan 8.290 nan 0.000 0.486 242 F N 2.236 122.195 119.950 0.014 0.000 2.429 242 F HA 0.451 4.978 4.527 0.000 0.000 0.348 242 F C -1.140 174.673 175.800 0.022 0.000 1.109 242 F CA -1.800 56.209 58.000 0.016 0.000 1.232 242 F CB 0.887 39.897 39.000 0.016 0.000 1.157 242 F HN -0.145 nan 8.300 nan 0.000 0.564 243 P HA 0.126 nan 4.420 nan 0.000 0.226 243 P C -0.694 176.681 177.300 0.125 0.000 1.783 243 P CA 0.087 63.261 63.100 0.123 0.000 0.980 243 P CB -0.282 31.470 31.700 0.087 0.000 1.967 244 A N 3.212 126.117 122.820 0.142 0.000 2.401 244 A HA 0.391 4.711 4.320 0.000 0.000 0.259 244 A C 0.670 178.328 177.584 0.123 0.000 1.103 244 A CA -0.108 52.005 52.037 0.126 0.000 0.789 244 A CB 0.703 19.785 19.000 0.137 0.000 1.035 244 A HN 0.190 nan 8.150 nan 0.000 0.491 245 K N 0.234 120.710 120.400 0.127 0.000 2.400 245 K HA 0.570 4.890 4.320 0.000 0.000 0.249 245 K C -1.512 175.236 176.600 0.247 0.000 1.069 245 K CA -0.452 55.925 56.287 0.151 0.000 0.965 245 K CB 0.865 33.428 32.500 0.106 0.000 1.365 245 K HN 0.550 nan 8.250 nan 0.000 0.539 246 F N 1.767 121.748 119.950 0.052 0.000 2.872 246 F HA 0.330 4.857 4.527 0.000 0.000 0.365 246 F C -1.307 174.541 175.800 0.080 0.000 1.296 246 F CA -0.569 57.473 58.000 0.070 0.000 1.199 246 F CB 0.232 39.263 39.000 0.052 0.000 1.687 246 F HN 0.186 nan 8.300 nan 0.000 0.604 247 L N 3.662 124.856 121.223 -0.048 0.000 2.307 247 L HA 0.406 4.746 4.340 0.000 0.000 0.282 247 L C -0.018 176.801 176.870 -0.085 0.000 1.051 247 L CA -0.909 53.913 54.840 -0.030 0.000 0.804 247 L CB 0.987 43.042 42.059 -0.007 0.000 1.197 247 L HN 0.332 nan 8.230 nan 0.000 0.431 248 D N 1.586 121.970 120.400 -0.027 0.000 2.689 248 D HA -0.271 4.369 4.640 0.000 0.000 0.237 248 D C -0.286 175.963 176.300 -0.085 0.000 1.148 248 D CA 0.759 54.735 54.000 -0.039 0.000 0.656 248 D CB -0.869 39.893 40.800 -0.062 0.000 1.050 248 D HN 0.349 nan 8.370 nan 0.000 0.426 249 F N 1.395 121.237 119.950 -0.181 0.000 2.578 249 F HA 0.196 4.723 4.527 0.000 0.000 0.376 249 F C 0.574 176.330 175.800 -0.073 0.000 1.085 249 F CA 0.398 58.280 58.000 -0.198 0.000 1.260 249 F CB 0.546 39.455 39.000 -0.151 0.000 1.095 249 F HN -0.058 nan 8.300 nan 0.000 0.573 250 K N 7.383 127.149 120.400 -1.055 0.000 2.535 250 K HA 0.361 4.681 4.320 0.000 0.000 0.251 250 K C -1.591 174.580 176.600 -0.715 0.000 0.942 250 K CA -0.872 55.011 56.287 -0.674 0.000 0.798 250 K CB 1.202 33.508 32.500 -0.322 0.000 1.267 250 K HN 0.505 nan 8.250 nan 0.000 0.434 251 I N 4.888 125.208 120.570 -0.416 0.000 2.436 251 I HA 0.019 4.189 4.170 0.000 0.000 0.289 251 I C 1.161 177.183 176.117 -0.158 0.000 1.083 251 I CA 0.354 61.523 61.300 -0.219 0.000 1.372 251 I CB 1.231 39.200 38.000 -0.052 0.000 1.408 251 I HN 0.732 nan 8.210 nan 0.000 0.516 252 Q N 4.645 124.362 119.800 -0.139 0.000 2.349 252 Q HA 0.176 4.516 4.340 0.000 0.000 0.209 252 Q C 0.488 176.451 176.000 -0.061 0.000 0.920 252 Q CA 0.518 56.260 55.803 -0.100 0.000 0.901 252 Q CB 0.812 29.488 28.738 -0.103 0.000 1.021 252 Q HN 0.711 nan 8.270 nan 0.000 0.519 253 N N -0.577 118.095 118.700 -0.046 0.000 2.504 253 N HA 0.390 5.130 4.740 0.000 0.000 0.268 253 N C -1.634 173.865 175.510 -0.019 0.000 1.184 253 N CA -0.109 52.924 53.050 -0.029 0.000 0.875 253 N CB 1.606 40.080 38.487 -0.021 0.000 1.630 253 N HN -0.126 nan 8.380 nan 0.000 0.486 254 M N 2.160 121.748 119.600 -0.019 0.000 2.446 254 M HA 0.429 4.909 4.480 0.000 0.000 0.294 254 M C -1.280 175.012 176.300 -0.013 0.000 1.158 254 M CA -0.882 54.408 55.300 -0.018 0.000 0.899 254 M CB 2.563 35.141 32.600 -0.038 0.000 1.687 254 M HN 0.113 nan 8.290 nan 0.000 0.455 255 V N 1.301 121.212 119.914 -0.005 0.000 2.540 255 V HA 0.913 5.033 4.120 0.000 0.000 0.302 255 V C 0.071 176.165 176.094 0.000 0.000 1.035 255 V CA -0.537 61.766 62.300 0.005 0.000 0.873 255 V CB 1.861 33.694 31.823 0.017 0.000 0.992 255 V HN 1.016 nan 8.190 nan 0.000 0.428 256 G N 2.396 111.198 108.800 0.003 0.000 2.569 256 G HA2 0.832 4.792 3.960 0.000 0.000 0.300 256 G HA3 0.832 4.792 3.960 0.000 0.000 0.300 256 G C -0.808 174.092 174.900 0.000 0.000 1.269 256 G CA -0.353 44.745 45.100 -0.004 0.000 0.959 256 G HN 1.003 nan 8.290 nan 0.000 0.478 257 S N -1.982 113.701 115.700 -0.028 0.000 2.550 257 S HA 0.797 5.267 4.470 0.000 0.000 0.270 257 S C -0.359 174.172 174.600 -0.114 0.000 1.145 257 S CA -0.339 57.837 58.200 -0.040 0.000 0.852 257 S CB 1.118 64.311 63.200 -0.011 0.000 1.119 257 S HN 2.030 nan 8.310 nan 0.000 0.465 258 C N -0.398 118.815 119.300 -0.145 0.000 3.314 258 C HA 0.899 5.359 4.460 0.000 0.000 0.344 258 C C -1.967 172.947 174.990 -0.127 0.000 1.461 258 C CA -0.680 58.210 59.018 -0.215 0.000 1.249 258 C CB 0.769 28.210 27.740 -0.498 0.000 1.632 258 C HN 0.988 nan 8.230 nan 0.000 0.452 259 D N -0.011 120.323 120.400 -0.110 0.000 2.696 259 D HA 0.490 5.131 4.640 0.000 0.000 0.251 259 D C 0.691 176.978 176.300 -0.021 0.000 1.188 259 D CA -0.375 53.593 54.000 -0.054 0.000 0.876 259 D CB 2.180 42.952 40.800 -0.045 0.000 1.334 259 D HN 1.077 nan 8.370 nan 0.000 0.540 260 V N 1.187 121.079 119.914 -0.037 0.000 3.573 260 V HA 0.175 4.295 4.120 0.000 0.000 0.270 260 V C 0.825 176.888 176.094 -0.051 0.000 1.221 260 V CA 0.319 62.614 62.300 -0.008 0.000 1.163 260 V CB -1.129 30.548 31.823 -0.243 0.000 0.847 260 V HN 0.793 nan 8.190 nan 0.000 0.468 261 K N 0.415 120.781 120.400 -0.056 0.000 3.160 261 K HA -0.206 4.114 4.320 0.000 0.000 0.280 261 K C -0.329 176.372 176.600 0.169 0.000 1.154 261 K CA 1.217 57.536 56.287 0.054 0.000 0.822 261 K CB -2.007 30.562 32.500 0.115 0.000 1.239 261 K HN 0.912 nan 8.250 nan 0.000 0.489 262 F N -2.799 117.196 119.950 0.074 0.000 2.665 262 F HA 0.605 5.132 4.527 0.000 0.000 0.308 262 F C -3.028 172.804 175.800 0.053 0.000 1.112 262 F CA -2.889 55.143 58.000 0.053 0.000 0.972 262 F CB 0.966 39.991 39.000 0.042 0.000 1.295 262 F HN -0.308 nan 8.300 nan 0.000 0.440 263 P HA 0.382 nan 4.420 nan 0.000 0.271 263 P C -0.761 176.693 177.300 0.257 0.000 1.218 263 P CA 0.067 63.272 63.100 0.174 0.000 0.780 263 P CB 1.825 33.608 31.700 0.138 0.000 0.901 264 I N 2.075 122.729 120.570 0.139 0.000 2.509 264 I HA 0.374 4.544 4.170 0.000 0.000 0.293 264 I C 1.059 177.224 176.117 0.080 0.000 1.020 264 I CA -0.972 60.418 61.300 0.150 0.000 1.088 264 I CB 2.252 40.283 38.000 0.051 0.000 1.267 264 I HN 0.122 nan 8.210 nan 0.000 0.430 265 R N 5.200 125.770 120.500 0.116 0.000 3.266 265 R HA 0.287 4.627 4.340 0.000 0.000 0.224 265 R C 0.962 177.202 176.300 -0.101 0.000 1.525 265 R CA -0.185 55.953 56.100 0.064 0.000 1.364 265 R CB 0.101 30.505 30.300 0.173 0.000 1.276 265 R HN 0.697 nan 8.270 nan 0.000 0.660 266 L N 1.228 122.332 121.223 -0.199 0.000 2.079 266 L HA -0.249 4.091 4.340 0.000 0.000 0.210 266 L C 1.494 178.135 176.870 -0.382 0.000 1.081 266 L CA 1.484 56.048 54.840 -0.460 0.000 0.752 266 L CB -0.227 41.336 42.059 -0.826 0.000 0.896 266 L HN 0.439 nan 8.230 nan 0.000 0.433 267 E N 0.426 120.565 120.200 -0.101 0.000 2.153 267 E HA -0.146 4.204 4.350 0.000 0.000 0.194 267 E C 2.192 178.776 176.600 -0.027 0.000 0.988 267 E CA 1.197 57.637 56.400 0.066 0.000 0.811 267 E CB -0.599 29.174 29.700 0.120 0.000 0.746 267 E HN 0.474 nan 8.360 nan 0.000 0.466 268 G N 0.911 109.643 108.800 -0.114 0.000 2.395 268 G HA2 -0.164 3.796 3.960 0.000 0.000 0.214 268 G HA3 -0.164 3.796 3.960 0.000 0.000 0.214 268 G C 1.525 176.053 174.900 -0.619 0.000 1.177 268 G CA 0.367 45.387 45.100 -0.133 0.000 0.794 268 G HN 0.232 nan 8.290 nan 0.000 0.532 269 L N 0.502 121.007 121.223 -1.198 0.000 2.013 269 L HA -0.098 4.242 4.340 0.000 0.000 0.212 269 L C 2.795 179.482 176.870 -0.305 0.000 1.073 269 L CA 1.321 55.478 54.840 -1.138 0.000 0.753 269 L CB -0.244 41.350 42.059 -0.775 0.000 0.890 269 L HN 0.140 nan 8.230 nan 0.000 0.432 270 V N 0.185 119.982 119.914 -0.195 0.000 2.392 270 V HA -0.294 3.826 4.120 0.000 0.000 0.249 270 V C 2.302 178.415 176.094 0.032 0.000 1.059 270 V CA 2.021 64.315 62.300 -0.009 0.000 1.051 270 V CB -0.170 31.705 31.823 0.087 0.000 0.658 270 V HN 0.443 nan 8.190 nan 0.000 0.455 271 L N 0.170 121.402 121.223 0.014 0.000 2.027 271 L HA -0.104 4.236 4.340 0.000 0.000 0.206 271 L C 2.768 179.674 176.870 0.059 0.000 1.074 271 L CA 2.068 56.934 54.840 0.044 0.000 0.745 271 L CB -1.343 40.751 42.059 0.059 0.000 0.898 271 L HN 0.541 nan 8.230 nan 0.000 0.433 272 T N -4.153 110.470 114.554 0.114 0.000 2.857 272 T HA -0.145 4.205 4.350 0.000 0.000 0.266 272 T C 1.313 175.974 174.700 -0.065 0.000 1.048 272 T CA 0.861 63.017 62.100 0.093 0.000 1.139 272 T CB -0.322 68.739 68.868 0.323 0.000 0.874 272 T HN 0.372 nan 8.240 nan 0.000 0.455 273 H N 1.526 120.679 119.070 0.138 0.000 2.490 273 H HA 0.223 4.779 4.556 0.000 0.000 0.285 273 H C 1.513 176.863 175.328 0.037 0.000 1.127 273 H CA -0.064 56.105 56.048 0.202 0.000 0.993 273 H CB 0.433 30.451 29.762 0.427 0.000 1.653 273 H HN 0.565 nan 8.280 nan 0.000 0.557 274 Q N 1.007 120.823 119.800 0.027 0.000 2.133 274 Q HA -0.287 4.053 4.340 0.000 0.000 0.208 274 Q C 2.140 178.046 176.000 -0.156 0.000 0.991 274 Q CA 1.761 57.537 55.803 -0.045 0.000 0.867 274 Q CB -0.320 28.388 28.738 -0.051 0.000 0.911 274 Q HN 0.457 nan 8.270 nan 0.000 0.417 275 Q N -0.078 119.527 119.800 -0.325 0.000 2.364 275 Q HA -0.119 4.221 4.340 0.000 0.000 0.209 275 Q C 0.959 176.558 176.000 -0.669 0.000 0.977 275 Q CA 1.358 56.828 55.803 -0.554 0.000 0.885 275 Q CB -0.171 28.108 28.738 -0.766 0.000 0.941 275 Q HN 0.608 nan 8.270 nan 0.000 0.464 276 F N 0.407 120.231 119.950 -0.211 0.000 2.746 276 F HA 0.331 4.858 4.527 0.000 0.000 0.313 276 F C 0.636 176.150 175.800 -0.478 0.000 1.095 276 F CA -0.457 57.276 58.000 -0.444 0.000 1.224 276 F CB 0.575 39.019 39.000 -0.928 0.000 1.060 276 F HN -0.188 nan 8.300 nan 0.000 0.584 277 S N -0.249 115.377 115.700 -0.123 0.000 2.549 277 S HA 0.645 5.115 4.470 0.000 0.000 0.297 277 S C -0.153 174.454 174.600 0.012 0.000 1.115 277 S CA -0.634 57.543 58.200 -0.038 0.000 1.059 277 S CB 1.765 64.994 63.200 0.049 0.000 1.046 277 S HN -0.027 nan 8.310 nan 0.000 0.506 278 S N 2.137 117.871 115.700 0.056 0.000 2.707 278 S HA 0.508 4.978 4.470 0.000 0.000 0.303 278 S C -1.759 172.949 174.600 0.181 0.000 1.132 278 S CA -0.523 57.725 58.200 0.080 0.000 1.046 278 S CB 0.712 63.941 63.200 0.048 0.000 1.004 278 S HN 0.643 nan 8.310 nan 0.000 0.483 279 Y N 2.601 122.905 120.300 0.006 0.000 2.317 279 Y HA 0.433 4.983 4.550 0.000 0.000 0.325 279 Y C -0.815 175.094 175.900 0.016 0.000 1.066 279 Y CA -0.951 57.156 58.100 0.011 0.000 1.203 279 Y CB 0.998 39.451 38.460 -0.012 0.000 1.127 279 Y HN 0.695 nan 8.280 nan 0.000 0.451 280 E N 9.040 129.095 120.200 -0.242 0.000 2.593 280 E HA 0.329 4.679 4.350 0.000 0.000 0.232 280 E C -2.181 174.219 176.600 -0.332 0.000 1.026 280 E CA -2.354 53.863 56.400 -0.305 0.000 0.772 280 E CB 1.260 30.897 29.700 -0.104 0.000 1.310 280 E HN 0.376 nan 8.360 nan 0.000 0.413 281 P HA -0.225 nan 4.420 nan 0.000 0.218 281 P C 0.630 177.850 177.300 -0.133 0.000 1.146 281 P CA 1.183 64.080 63.100 -0.339 0.000 0.813 281 P CB 0.281 31.757 31.700 -0.373 0.000 0.778 282 E N -0.946 119.180 120.200 -0.123 0.000 2.502 282 E HA 0.023 4.373 4.350 0.000 0.000 0.194 282 E C 1.842 178.436 176.600 -0.009 0.000 1.062 282 E CA 0.106 56.475 56.400 -0.052 0.000 0.867 282 E CB -0.523 29.147 29.700 -0.049 0.000 0.888 282 E HN 0.344 nan 8.360 nan 0.000 0.510 283 L N -0.897 120.334 121.223 0.013 0.000 2.515 283 L HA 0.351 4.691 4.340 0.000 0.000 0.202 283 L C -0.321 176.667 176.870 0.197 0.000 1.056 283 L CA 0.324 55.211 54.840 0.078 0.000 0.847 283 L CB 0.737 42.836 42.059 0.067 0.000 1.131 283 L HN 0.017 nan 8.230 nan 0.000 0.484 284 F N 0.808 120.764 119.950 0.010 0.000 2.604 284 F HA 0.417 4.944 4.527 0.000 0.000 0.316 284 F C -2.115 173.746 175.800 0.101 0.000 1.136 284 F CA -1.773 56.266 58.000 0.065 0.000 0.989 284 F CB 1.490 40.532 39.000 0.069 0.000 1.258 284 F HN -0.203 nan 8.300 nan 0.000 0.451 285 P HA 0.089 nan 4.420 nan 0.000 0.234 285 P C 0.384 177.615 177.300 -0.114 0.000 1.167 285 P CA 0.632 63.625 63.100 -0.178 0.000 0.763 285 P CB 0.220 31.840 31.700 -0.134 0.000 0.835 286 G N 1.055 109.598 108.800 -0.429 0.000 2.371 286 G HA2 0.438 4.398 3.960 0.000 0.000 0.326 286 G HA3 0.438 4.398 3.960 0.000 0.000 0.326 286 G C -0.872 174.021 174.900 -0.011 0.000 1.127 286 G CA -0.372 44.417 45.100 -0.518 0.000 0.885 286 G HN 0.085 nan 8.290 nan 0.000 0.477 287 L N 2.759 123.852 121.223 -0.217 0.000 2.290 287 L HA 0.523 4.863 4.340 0.000 0.000 0.284 287 L C -0.357 176.499 176.870 -0.024 0.000 1.078 287 L CA -0.623 54.163 54.840 -0.090 0.000 0.815 287 L CB 0.522 42.367 42.059 -0.356 0.000 1.162 287 L HN 0.358 nan 8.230 nan 0.000 0.435 288 I N 6.626 127.244 120.570 0.080 0.000 2.304 288 I HA 0.167 4.337 4.170 0.000 0.000 0.291 288 I C -1.013 175.170 176.117 0.110 0.000 1.018 288 I CA -0.333 61.013 61.300 0.077 0.000 1.260 288 I CB 0.921 38.956 38.000 0.057 0.000 1.390 288 I HN 0.509 nan 8.210 nan 0.000 0.475 289 Y N 6.652 126.952 120.300 -0.001 0.000 2.369 289 Y HA 0.454 5.004 4.550 0.000 0.000 0.337 289 Y C 0.004 175.927 175.900 0.038 0.000 0.961 289 Y CA -0.753 57.361 58.100 0.023 0.000 1.186 289 Y CB 0.727 39.168 38.460 -0.031 0.000 1.139 289 Y HN 0.430 nan 8.280 nan 0.000 0.494 290 R N 6.692 127.184 120.500 -0.014 0.000 2.391 290 R HA 0.259 4.599 4.340 0.000 0.000 0.310 290 R C -0.282 176.060 176.300 0.069 0.000 1.174 290 R CA -0.303 55.830 56.100 0.055 0.000 1.118 290 R CB 0.455 30.775 30.300 0.033 0.000 1.134 290 R HN 0.702 nan 8.270 nan 0.000 0.524 291 M N 2.839 122.540 119.600 0.169 0.000 2.233 291 M HA 0.129 4.610 4.480 0.000 0.000 0.350 291 M C 0.640 176.981 176.300 0.069 0.000 1.176 291 M CA 0.336 55.706 55.300 0.117 0.000 1.150 291 M CB 0.788 33.474 32.600 0.143 0.000 1.530 291 M HN 0.584 nan 8.290 nan 0.000 0.459 292 I N 1.948 122.546 120.570 0.046 0.000 2.628 292 I HA -0.009 4.161 4.170 0.000 0.000 0.255 292 I C 0.335 176.480 176.117 0.046 0.000 1.119 292 I CA 0.618 61.963 61.300 0.074 0.000 1.448 292 I CB -0.056 38.020 38.000 0.127 0.000 1.133 292 I HN 0.489 nan 8.210 nan 0.000 0.438 293 K N 2.546 122.962 120.400 0.027 0.000 2.604 293 K HA 0.421 4.741 4.320 0.000 0.000 0.247 293 K C -2.555 174.052 176.600 0.013 0.000 0.956 293 K CA -1.783 54.518 56.287 0.023 0.000 0.896 293 K CB 1.501 34.017 32.500 0.026 0.000 1.131 293 K HN -0.078 nan 8.250 nan 0.000 0.440 294 P HA 0.254 nan 4.420 nan 0.000 0.277 294 P C -0.514 176.803 177.300 0.029 0.000 1.271 294 P CA -0.724 62.390 63.100 0.023 0.000 0.795 294 P CB 0.952 32.665 31.700 0.021 0.000 1.101 295 R N 1.017 121.533 120.500 0.027 0.000 2.429 295 R HA 0.436 4.776 4.340 0.000 0.000 0.302 295 R C -0.055 176.265 176.300 0.032 0.000 1.268 295 R CA -0.155 55.964 56.100 0.033 0.000 1.090 295 R CB -1.403 28.913 30.300 0.026 0.000 1.102 295 R HN 0.535 nan 8.270 nan 0.000 0.522 296 I N 1.182 121.780 120.570 0.047 0.000 2.802 296 I HA 0.446 4.616 4.170 0.000 0.000 0.298 296 I C -1.472 174.691 176.117 0.077 0.000 1.176 296 I CA -1.050 60.280 61.300 0.050 0.000 1.025 296 I CB 2.235 40.261 38.000 0.043 0.000 1.243 296 I HN 0.101 nan 8.210 nan 0.000 0.424 297 V N 6.710 126.667 119.914 0.070 0.000 2.394 297 V HA 0.482 4.602 4.120 0.000 0.000 0.282 297 V C -0.321 175.831 176.094 0.096 0.000 1.031 297 V CA -0.425 61.928 62.300 0.088 0.000 0.881 297 V CB 1.249 33.105 31.823 0.056 0.000 0.982 297 V HN 0.499 nan 8.190 nan 0.000 0.451 298 L N 5.949 127.247 121.223 0.125 0.000 2.346 298 L HA 0.595 4.935 4.340 0.000 0.000 0.276 298 L C -0.718 176.201 176.870 0.081 0.000 1.006 298 L CA -0.402 54.500 54.840 0.103 0.000 0.817 298 L CB 1.608 43.708 42.059 0.068 0.000 1.272 298 L HN 0.367 nan 8.230 nan 0.000 0.421 299 L N 4.645 125.909 121.223 0.068 0.000 2.277 299 L HA 0.515 4.855 4.340 0.000 0.000 0.284 299 L C -0.414 176.335 176.870 -0.201 0.000 1.028 299 L CA 0.061 54.875 54.840 -0.044 0.000 0.835 299 L CB 0.791 42.943 42.059 0.154 0.000 1.215 299 L HN 0.396 nan 8.230 nan 0.000 0.425 300 I N 3.493 123.844 120.570 -0.364 0.000 2.339 300 I HA 0.417 4.587 4.170 0.000 0.000 0.290 300 I C -0.487 175.311 176.117 -0.531 0.000 0.994 300 I CA -0.307 60.820 61.300 -0.287 0.000 1.191 300 I CB 0.874 38.768 38.000 -0.176 0.000 1.343 300 I HN 0.281 nan 8.210 nan 0.000 0.458 301 F N 4.162 124.087 119.950 -0.041 0.000 2.483 301 F HA 0.338 4.865 4.527 0.000 0.000 0.329 301 F C 1.217 176.972 175.800 -0.074 0.000 1.064 301 F CA -0.748 57.215 58.000 -0.061 0.000 0.986 301 F CB 1.097 40.067 39.000 -0.051 0.000 1.218 301 F HN 0.107 nan 8.300 nan 0.000 0.484 302 V N 0.300 120.287 119.914 0.122 0.000 2.490 302 V HA -0.258 3.862 4.120 0.000 0.000 0.250 302 V C 2.088 178.222 176.094 0.066 0.000 1.061 302 V CA 2.165 64.501 62.300 0.061 0.000 1.064 302 V CB -1.065 30.797 31.823 0.066 0.000 0.670 302 V HN 0.903 nan 8.190 nan 0.000 0.461 303 S N 0.274 116.022 115.700 0.081 0.000 2.442 303 S HA 0.064 4.534 4.470 0.000 0.000 0.236 303 S C 1.764 176.367 174.600 0.005 0.000 1.007 303 S CA 1.193 59.416 58.200 0.038 0.000 0.965 303 S CB 0.012 63.219 63.200 0.011 0.000 0.773 303 S HN 1.261 nan 8.310 nan 0.000 0.504 304 G N 0.340 109.138 108.800 -0.003 0.000 2.179 304 G HA2 -0.174 3.786 3.960 0.000 0.000 0.220 304 G HA3 -0.174 3.786 3.960 0.000 0.000 0.220 304 G C -0.050 174.822 174.900 -0.047 0.000 0.990 304 G CA -0.104 44.924 45.100 -0.120 0.000 0.646 304 G HN 0.451 nan 8.290 nan 0.000 0.517 305 K N 0.485 120.913 120.400 0.047 0.000 2.270 305 K HA 0.635 4.955 4.320 0.000 0.000 0.276 305 K C 0.002 176.732 176.600 0.217 0.000 1.023 305 K CA -0.243 56.085 56.287 0.069 0.000 0.955 305 K CB 2.143 34.636 32.500 -0.013 0.000 0.975 305 K HN 0.225 nan 8.250 nan 0.000 0.471 306 V N 2.405 122.419 119.914 0.167 0.000 2.686 306 V HA 0.333 4.453 4.120 0.000 0.000 0.306 306 V C -0.475 175.725 176.094 0.177 0.000 1.065 306 V CA -1.018 61.409 62.300 0.212 0.000 0.894 306 V CB 2.266 34.211 31.823 0.204 0.000 1.004 306 V HN 0.411 nan 8.190 nan 0.000 0.424 307 V N 5.648 125.702 119.914 0.234 0.000 2.555 307 V HA 0.630 4.750 4.120 0.000 0.000 0.302 307 V C -0.749 175.427 176.094 0.137 0.000 1.038 307 V CA -0.590 61.816 62.300 0.176 0.000 0.887 307 V CB 1.838 33.804 31.823 0.239 0.000 0.991 307 V HN 0.671 nan 8.190 nan 0.000 0.434 308 L N 3.647 124.927 121.223 0.095 0.000 2.385 308 L HA 0.842 5.182 4.340 0.000 0.000 0.273 308 L C -0.113 176.790 176.870 0.054 0.000 0.990 308 L CA 0.046 54.936 54.840 0.082 0.000 0.821 308 L CB 2.144 44.255 42.059 0.086 0.000 1.279 308 L HN 0.728 nan 8.230 nan 0.000 0.412 309 T N 0.470 115.053 114.554 0.049 0.000 2.843 309 T HA 0.661 5.011 4.350 0.000 0.000 0.302 309 T C 0.386 175.098 174.700 0.020 0.000 1.232 309 T CA 0.246 62.364 62.100 0.029 0.000 1.009 309 T CB 1.684 70.572 68.868 0.032 0.000 1.254 309 T HN 0.962 nan 8.240 nan 0.000 0.504 310 G N 0.772 109.576 108.800 0.006 0.000 2.184 310 G HA2 0.119 4.079 3.960 0.000 0.000 0.206 310 G HA3 0.119 4.079 3.960 0.000 0.000 0.206 310 G C 0.368 175.263 174.900 -0.009 0.000 0.995 310 G CA 0.140 45.240 45.100 0.001 0.000 0.651 310 G HN 1.284 nan 8.290 nan 0.000 0.511 311 A N 0.129 122.940 122.820 -0.016 0.000 2.407 311 A HA 0.699 5.019 4.320 0.000 0.000 0.248 311 A C 1.288 178.851 177.584 -0.036 0.000 1.082 311 A CA 0.725 52.744 52.037 -0.030 0.000 0.785 311 A CB 0.528 19.497 19.000 -0.052 0.000 1.020 311 A HN 0.117 nan 8.150 nan 0.000 0.489 312 K N 0.153 120.531 120.400 -0.036 0.000 2.335 312 K HA 0.169 4.489 4.320 0.000 0.000 0.195 312 K C 0.349 176.927 176.600 -0.036 0.000 1.058 312 K CA 1.201 57.465 56.287 -0.038 0.000 0.988 312 K CB 0.369 32.849 32.500 -0.033 0.000 0.880 312 K HN 0.792 nan 8.250 nan 0.000 0.513 313 V N -0.899 118.988 119.914 -0.044 0.000 2.962 313 V HA 0.376 4.496 4.120 0.000 0.000 0.313 313 V C 1.076 177.105 176.094 -0.109 0.000 1.099 313 V CA -1.093 61.176 62.300 -0.051 0.000 0.971 313 V CB 2.194 34.000 31.823 -0.028 0.000 1.028 313 V HN 0.181 nan 8.190 nan 0.000 0.430 314 R N 2.532 122.937 120.500 -0.157 0.000 2.127 314 R HA -0.065 4.275 4.340 0.000 0.000 0.238 314 R C 1.823 177.805 176.300 -0.530 0.000 1.134 314 R CA 1.810 57.688 56.100 -0.371 0.000 0.975 314 R CB -0.855 29.216 30.300 -0.383 0.000 0.865 314 R HN 1.017 nan 8.270 nan 0.000 0.447 315 A N 1.921 124.608 122.820 -0.222 0.000 1.948 315 A HA -0.208 4.112 4.320 0.000 0.000 0.220 315 A C 1.940 179.498 177.584 -0.043 0.000 1.177 315 A CA 1.749 53.754 52.037 -0.053 0.000 0.636 315 A CB -0.391 18.631 19.000 0.037 0.000 0.815 315 A HN 0.588 nan 8.150 nan 0.000 0.449 316 E N -0.549 119.608 120.200 -0.072 0.000 2.153 316 E HA -0.138 4.212 4.350 0.000 0.000 0.194 316 E C 1.784 178.368 176.600 -0.028 0.000 0.988 316 E CA 1.130 57.511 56.400 -0.031 0.000 0.811 316 E CB -0.272 29.410 29.700 -0.030 0.000 0.746 316 E HN 0.726 nan 8.360 nan 0.000 0.466 317 I N 0.273 120.771 120.570 -0.121 0.000 2.252 317 I HA -0.262 3.908 4.170 0.000 0.000 0.245 317 I C 1.890 178.067 176.117 0.099 0.000 1.102 317 I CA 0.946 62.203 61.300 -0.072 0.000 1.385 317 I CB -0.131 37.743 38.000 -0.209 0.000 1.064 317 I HN 0.092 nan 8.210 nan 0.000 0.414 318 Y N 1.030 121.372 120.300 0.070 0.000 2.200 318 Y HA -0.188 4.362 4.550 0.000 0.000 0.290 318 Y C 2.519 178.477 175.900 0.096 0.000 1.137 318 Y CA 0.799 58.955 58.100 0.093 0.000 1.163 318 Y CB -1.062 37.431 38.460 0.055 0.000 0.988 318 Y HN 0.231 nan 8.280 nan 0.000 0.518 319 E N -0.093 120.233 120.200 0.210 0.000 2.051 319 E HA -0.178 4.172 4.350 0.000 0.000 0.192 319 E C 2.446 179.095 176.600 0.081 0.000 0.991 319 E CA 1.145 57.615 56.400 0.117 0.000 0.799 319 E CB -0.286 29.458 29.700 0.074 0.000 0.748 319 E HN 0.395 nan 8.360 nan 0.000 0.449 320 A N 0.865 123.737 122.820 0.086 0.000 1.877 320 A HA -0.198 4.122 4.320 0.000 0.000 0.216 320 A C 2.008 179.623 177.584 0.052 0.000 1.186 320 A CA 1.189 53.257 52.037 0.052 0.000 0.620 320 A CB -0.722 18.317 19.000 0.063 0.000 0.822 320 A HN 0.329 nan 8.150 nan 0.000 0.443 321 F N 0.938 120.907 119.950 0.032 0.000 2.134 321 F HA -0.115 4.412 4.527 0.000 0.000 0.299 321 F C 2.219 178.043 175.800 0.041 0.000 1.097 321 F CA 1.945 59.964 58.000 0.032 0.000 1.264 321 F CB -0.114 38.920 39.000 0.057 0.000 1.001 321 F HN 0.211 nan 8.300 nan 0.000 0.479 322 E N 0.396 120.548 120.200 -0.079 0.000 2.153 322 E HA -0.185 4.165 4.350 0.000 0.000 0.194 322 E C 1.866 178.385 176.600 -0.136 0.000 0.988 322 E CA 0.957 57.279 56.400 -0.130 0.000 0.811 322 E CB -0.573 29.128 29.700 0.001 0.000 0.746 322 E HN 0.460 nan 8.360 nan 0.000 0.466 323 N N 0.684 119.313 118.700 -0.119 0.000 2.142 323 N HA -0.109 4.631 4.740 0.000 0.000 0.186 323 N C 1.850 177.239 175.510 -0.201 0.000 1.023 323 N CA 0.504 53.481 53.050 -0.121 0.000 0.852 323 N CB -0.252 38.175 38.487 -0.100 0.000 0.998 323 N HN 0.125 nan 8.380 nan 0.000 0.424 324 I N 0.091 120.483 120.570 -0.296 0.000 2.500 324 I HA -0.151 4.019 4.170 0.000 0.000 0.252 324 I C 1.888 177.817 176.117 -0.314 0.000 1.142 324 I CA 0.555 61.627 61.300 -0.380 0.000 1.451 324 I CB -0.374 37.376 38.000 -0.416 0.000 1.093 324 I HN 0.060 nan 8.210 nan 0.000 0.430 325 Y N 3.084 123.063 120.300 -0.535 0.000 2.040 325 Y HA -0.216 4.334 4.550 0.000 0.000 0.275 325 Y C -0.623 175.182 175.900 -0.159 0.000 1.171 325 Y CA 2.427 60.272 58.100 -0.424 0.000 1.123 325 Y CB -1.934 36.197 38.460 -0.549 0.000 0.963 325 Y HN 0.215 nan 8.280 nan 0.000 0.493 326 P HA -0.185 nan 4.420 nan 0.000 0.218 326 P C 1.657 178.866 177.300 -0.152 0.000 1.148 326 P CA 2.050 65.051 63.100 -0.165 0.000 0.822 326 P CB -0.233 31.431 31.700 -0.061 0.000 0.784 327 I N -0.798 119.694 120.570 -0.130 0.000 2.286 327 I HA -0.173 3.997 4.170 0.000 0.000 0.245 327 I C 2.589 178.726 176.117 0.032 0.000 1.104 327 I CA 1.068 62.333 61.300 -0.058 0.000 1.397 327 I CB -0.623 37.266 38.000 -0.185 0.000 1.072 327 I HN -0.161 nan 8.210 nan 0.000 0.417 328 L N 0.450 121.648 121.223 -0.041 0.000 2.141 328 L HA -0.152 4.188 4.340 0.000 0.000 0.209 328 L C 2.515 179.518 176.870 0.221 0.000 1.094 328 L CA 1.212 56.113 54.840 0.101 0.000 0.763 328 L CB -0.606 41.458 42.059 0.009 0.000 0.908 328 L HN 0.190 nan 8.230 nan 0.000 0.437 329 K N 0.389 120.787 120.400 -0.004 0.000 2.097 329 K HA -0.099 4.221 4.320 0.000 0.000 0.206 329 K C 2.029 178.500 176.600 -0.214 0.000 1.049 329 K CA 1.299 57.471 56.287 -0.193 0.000 0.933 329 K CB -0.398 31.884 32.500 -0.364 0.000 0.717 329 K HN 0.382 nan 8.250 nan 0.000 0.442 330 G N -0.106 108.574 108.800 -0.201 0.000 2.586 330 G HA2 -0.164 3.796 3.960 0.000 0.000 0.215 330 G HA3 -0.164 3.796 3.960 0.000 0.000 0.215 330 G C 0.591 175.139 174.900 -0.587 0.000 1.128 330 G CA 0.385 45.258 45.100 -0.379 0.000 0.774 330 G HN 0.158 nan 8.290 nan 0.000 0.543 331 F N -0.302 119.640 119.950 -0.013 0.000 2.835 331 F HA 0.401 4.928 4.527 0.000 0.000 0.342 331 F C 0.928 176.762 175.800 0.057 0.000 1.202 331 F CA -1.289 56.723 58.000 0.021 0.000 1.240 331 F CB 0.367 39.386 39.000 0.032 0.000 1.005 331 F HN -0.126 nan 8.300 nan 0.000 0.507 332 R N 2.252 122.808 120.500 0.094 0.000 2.570 332 R HA 0.152 4.492 4.340 0.000 0.000 0.277 332 R C 0.125 176.484 176.300 0.098 0.000 1.039 332 R CA 0.243 56.381 56.100 0.063 0.000 1.065 332 R CB 0.701 30.771 30.300 -0.383 0.000 0.964 332 R HN 0.267 nan 8.270 nan 0.000 0.428 333 K N 0.000 120.496 120.400 0.161 0.000 2.780 333 K HA 0.000 4.320 4.320 0.000 0.000 0.191 333 K CA 0.000 56.355 56.287 0.113 0.000 0.838 333 K CB 0.000 32.573 32.500 0.121 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543