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 1yow_1_A DATA FIRST_RESID 221 DATA SEQUENCE SNVPELMLQL LQLEPDEDQV RARILGCLQE XXXXXXXXPA AFGLLCRMAD DATA SEQUENCE QTFISIVDWA RRCMVFKELE VADQMTLLQN CWSELLVFDH IYRQVQHGKE DATA SEQUENCE GSILLVTGQE VELTTVATQA GSLLHSLVLR AQELVLQLLA LQLDRQEFVC DATA SEQUENCE LKFIILFSLD LKFLNNHILV KDAQEKANAA LLDYTLCHYP HCGDKFQQLL DATA SEQUENCE LCLVEVRALS MQAKEYLYHK HLGNEMPRNN LLIEMLQA 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 221 S HA 0.000 nan 4.470 nan 0.000 0.327 221 S C 0.000 174.753 174.600 0.255 0.000 1.055 221 S CA 0.000 58.294 58.200 0.156 0.000 1.107 221 S CB 0.000 63.260 63.200 0.100 0.000 0.593 222 N N 1.067 119.864 118.700 0.161 0.000 2.429 222 N HA 0.388 5.128 4.740 -0.000 0.000 0.271 222 N C -0.647 175.051 175.510 0.313 0.000 1.272 222 N CA 0.397 53.545 53.050 0.164 0.000 0.921 222 N CB 0.328 38.857 38.487 0.069 0.000 1.128 222 N HN 0.559 nan 8.380 nan 0.000 0.481 223 V N 5.614 125.649 119.914 0.201 0.000 2.483 223 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 223 V C -1.763 174.397 176.094 0.110 0.000 1.035 223 V CA -1.751 60.654 62.300 0.176 0.000 0.896 223 V CB 1.473 33.331 31.823 0.058 0.000 0.986 223 V HN 0.706 nan 8.190 nan 0.000 0.447 224 P HA 0.044 nan 4.420 nan 0.000 0.269 224 P C 0.703 178.010 177.300 0.012 0.000 1.211 224 P CA 0.046 63.183 63.100 0.061 0.000 0.781 224 P CB 0.840 32.582 31.700 0.070 0.000 0.877 225 E N 1.888 122.087 120.200 -0.000 0.000 2.007 225 E HA -0.179 4.170 4.350 -0.000 0.000 0.194 225 E C 1.605 178.173 176.600 -0.053 0.000 0.999 225 E CA 1.265 57.651 56.400 -0.022 0.000 0.811 225 E CB -1.098 28.589 29.700 -0.021 0.000 0.762 225 E HN 0.283 nan 8.360 nan 0.000 0.450 226 L N 0.228 121.411 121.223 -0.067 0.000 2.151 226 L HA -0.220 4.120 4.340 -0.000 0.000 0.215 226 L C 2.242 179.030 176.870 -0.137 0.000 1.084 226 L CA 2.035 56.800 54.840 -0.126 0.000 0.764 226 L CB -0.453 41.535 42.059 -0.119 0.000 0.891 226 L HN 0.350 nan 8.230 nan 0.000 0.435 227 M N -2.082 117.458 119.600 -0.100 0.000 2.200 227 M HA -0.161 4.319 4.480 -0.000 0.000 0.265 227 M C 2.162 178.400 176.300 -0.104 0.000 1.066 227 M CA 1.372 56.597 55.300 -0.124 0.000 1.127 227 M CB -0.309 32.189 32.600 -0.170 0.000 1.379 227 M HN 0.282 nan 8.290 nan 0.000 0.420 228 L N -0.074 121.104 121.223 -0.075 0.000 1.994 228 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 228 L C 2.553 179.394 176.870 -0.048 0.000 1.071 228 L CA 1.512 56.322 54.840 -0.051 0.000 0.745 228 L CB -0.815 41.226 42.059 -0.031 0.000 0.892 228 L HN 0.365 nan 8.230 nan 0.000 0.431 229 Q N -0.299 119.463 119.800 -0.062 0.000 1.985 229 Q HA -0.274 4.065 4.340 -0.000 0.000 0.207 229 Q C 2.225 178.188 176.000 -0.062 0.000 0.996 229 Q CA 1.482 57.246 55.803 -0.064 0.000 0.851 229 Q CB -0.474 28.209 28.738 -0.092 0.000 0.921 229 Q HN 0.227 nan 8.270 nan 0.000 0.418 230 L N 0.780 121.944 121.223 -0.099 0.000 2.151 230 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 230 L C 1.995 178.875 176.870 0.017 0.000 1.084 230 L CA 1.593 56.396 54.840 -0.062 0.000 0.764 230 L CB -0.595 41.395 42.059 -0.116 0.000 0.891 230 L HN 0.282 nan 8.230 nan 0.000 0.435 231 L N -1.354 119.863 121.223 -0.010 0.000 2.275 231 L HA -0.207 4.133 4.340 -0.000 0.000 0.215 231 L C 2.709 179.603 176.870 0.039 0.000 1.119 231 L CA 1.172 56.022 54.840 0.016 0.000 0.790 231 L CB -0.539 41.514 42.059 -0.009 0.000 0.919 231 L HN 0.512 nan 8.230 nan 0.000 0.443 232 Q N -0.257 119.559 119.800 0.026 0.000 2.354 232 Q HA 0.035 4.374 4.340 -0.000 0.000 0.203 232 Q C 1.896 177.927 176.000 0.051 0.000 0.933 232 Q CA 0.516 56.337 55.803 0.031 0.000 0.901 232 Q CB -0.450 28.294 28.738 0.010 0.000 1.007 232 Q HN 0.558 nan 8.270 nan 0.000 0.495 233 L N 0.733 121.994 121.223 0.063 0.000 2.610 233 L HA 0.072 4.412 4.340 -0.000 0.000 0.232 233 L C 0.540 177.539 176.870 0.214 0.000 1.149 233 L CA 0.081 54.975 54.840 0.090 0.000 0.872 233 L CB 0.313 42.389 42.059 0.028 0.000 0.992 233 L HN 0.382 nan 8.230 nan 0.000 0.447 234 E N 1.618 121.937 120.200 0.199 0.000 2.283 234 E HA 0.245 4.595 4.350 -0.000 0.000 0.278 234 E C -1.905 174.785 176.600 0.151 0.000 1.027 234 E CA -1.495 55.032 56.400 0.211 0.000 0.843 234 E CB 1.281 31.076 29.700 0.159 0.000 1.062 234 E HN 0.053 nan 8.360 nan 0.000 0.401 235 P HA 0.176 nan 4.420 nan 0.000 0.279 235 P C -0.766 176.582 177.300 0.080 0.000 1.276 235 P CA -0.483 62.681 63.100 0.105 0.000 0.801 235 P CB 0.773 32.538 31.700 0.109 0.000 1.127 236 D N -0.781 119.655 120.400 0.060 0.000 2.312 236 D HA 0.020 4.660 4.640 -0.000 0.000 0.252 236 D C 1.212 177.535 176.300 0.039 0.000 1.150 236 D CA -0.120 53.908 54.000 0.046 0.000 0.870 236 D CB 0.673 41.495 40.800 0.036 0.000 1.153 236 D HN 0.214 nan 8.370 nan 0.000 0.457 237 E N 2.457 122.675 120.200 0.032 0.000 2.085 237 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 237 E C 0.940 177.548 176.600 0.014 0.000 0.994 237 E CA 1.107 57.518 56.400 0.019 0.000 0.801 237 E CB 0.043 29.746 29.700 0.005 0.000 0.743 237 E HN 0.644 nan 8.360 nan 0.000 0.453 238 D N 0.824 121.232 120.400 0.013 0.000 2.144 238 D HA -0.194 4.446 4.640 -0.000 0.000 0.199 238 D C 2.043 178.352 176.300 0.015 0.000 0.984 238 D CA 0.855 54.862 54.000 0.011 0.000 0.834 238 D CB -0.184 40.622 40.800 0.010 0.000 0.955 238 D HN 0.218 nan 8.370 nan 0.000 0.465 239 Q N 1.199 121.011 119.800 0.021 0.000 2.079 239 Q HA -0.154 4.185 4.340 -0.000 0.000 0.200 239 Q C 2.505 178.520 176.000 0.025 0.000 0.974 239 Q CA 1.417 57.234 55.803 0.024 0.000 0.840 239 Q CB -0.122 28.635 28.738 0.030 0.000 0.898 239 Q HN 0.287 nan 8.270 nan 0.000 0.430 240 V N 1.168 121.098 119.914 0.027 0.000 2.237 240 V HA -0.296 3.824 4.120 -0.000 0.000 0.245 240 V C 2.383 178.489 176.094 0.020 0.000 1.046 240 V CA 2.530 64.846 62.300 0.027 0.000 1.007 240 V CB -0.933 30.907 31.823 0.028 0.000 0.638 240 V HN 0.298 nan 8.190 nan 0.000 0.445 241 R N -0.135 120.373 120.500 0.014 0.000 2.117 241 R HA -0.119 4.220 4.340 -0.000 0.000 0.243 241 R C 2.285 178.592 176.300 0.012 0.000 1.143 241 R CA 1.875 57.981 56.100 0.009 0.000 0.968 241 R CB -0.404 29.898 30.300 0.004 0.000 0.863 241 R HN 0.648 nan 8.270 nan 0.000 0.444 242 A N 0.532 123.360 122.820 0.013 0.000 1.855 242 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 242 A C 2.556 180.149 177.584 0.015 0.000 1.191 242 A CA 2.066 54.111 52.037 0.013 0.000 0.613 242 A CB -0.996 18.013 19.000 0.014 0.000 0.829 242 A HN 0.542 nan 8.150 nan 0.000 0.442 243 R N -0.706 119.805 120.500 0.018 0.000 2.082 243 R HA -0.000 4.339 4.340 -0.000 0.000 0.234 243 R C 2.553 178.865 176.300 0.019 0.000 1.136 243 R CA 2.847 58.958 56.100 0.019 0.000 0.935 243 R CB -2.088 28.226 30.300 0.023 0.000 0.842 243 R HN 1.160 nan 8.270 nan 0.000 0.430 244 I N 0.324 120.906 120.570 0.021 0.000 2.179 244 I HA 0.113 4.283 4.170 -0.000 0.000 0.242 244 I C 2.795 178.922 176.117 0.017 0.000 1.088 244 I CA 1.987 63.299 61.300 0.022 0.000 1.357 244 I CB -0.983 37.031 38.000 0.023 0.000 1.051 244 I HN 0.441 nan 8.210 nan 0.000 0.409 245 L N 0.610 121.841 121.223 0.014 0.000 2.083 245 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 245 L C 2.866 179.743 176.870 0.012 0.000 1.083 245 L CA 1.574 56.421 54.840 0.012 0.000 0.752 245 L CB -0.773 41.292 42.059 0.009 0.000 0.899 245 L HN 0.567 nan 8.230 nan 0.000 0.433 246 G N -1.858 106.950 108.800 0.013 0.000 2.430 246 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 246 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 246 G C 1.626 176.534 174.900 0.013 0.000 1.146 246 G CA 0.553 45.661 45.100 0.012 0.000 0.793 246 G HN 0.406 nan 8.290 nan 0.000 0.537 247 C N -0.003 119.306 119.300 0.015 0.000 2.437 247 C HA 0.176 4.636 4.460 -0.000 0.000 0.283 247 C C 2.702 177.702 174.990 0.017 0.000 1.424 247 C CA 0.205 59.233 59.018 0.017 0.000 1.782 247 C CB -0.923 26.828 27.740 0.019 0.000 1.833 247 C HN 0.342 nan 8.230 nan 0.000 0.532 248 L N 0.326 121.558 121.223 0.016 0.000 2.068 248 L HA -0.083 4.257 4.340 -0.000 0.000 0.204 248 L C 2.666 179.544 176.870 0.015 0.000 1.076 248 L CA 1.711 56.560 54.840 0.015 0.000 0.753 248 L CB -0.850 41.217 42.059 0.013 0.000 0.910 248 L HN 0.257 nan 8.230 nan 0.000 0.439 249 Q N 0.413 120.221 119.800 0.013 0.000 2.182 249 Q HA -0.233 4.106 4.340 -0.000 0.000 0.213 249 Q C 1.247 177.255 176.000 0.013 0.000 1.000 249 Q CA 1.951 57.762 55.803 0.013 0.000 0.889 249 Q CB -1.328 27.417 28.738 0.011 0.000 0.932 249 Q HN 0.703 nan 8.270 nan 0.000 0.415 260 A N -0.981 121.888 122.820 0.082 0.000 1.865 260 A HA 0.256 4.576 4.320 -0.000 0.000 0.217 260 A C 2.518 180.160 177.584 0.097 0.000 1.191 260 A CA 3.379 55.464 52.037 0.079 0.000 0.623 260 A CB -1.340 17.690 19.000 0.050 0.000 0.826 260 A HN 1.780 nan 8.150 nan 0.000 0.444 261 A N -1.503 121.378 122.820 0.103 0.000 1.933 261 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 261 A C 2.052 179.710 177.584 0.122 0.000 1.175 261 A CA 1.582 53.675 52.037 0.094 0.000 0.628 261 A CB -0.717 18.334 19.000 0.086 0.000 0.814 261 A HN 0.648 nan 8.150 nan 0.000 0.444 262 F N 1.112 121.079 119.950 0.028 0.000 2.046 262 F HA -0.101 4.426 4.527 -0.000 0.000 0.297 262 F C 2.403 178.226 175.800 0.038 0.000 1.123 262 F CA 1.893 59.916 58.000 0.039 0.000 1.199 262 F CB -0.788 38.232 39.000 0.034 0.000 0.972 262 F HN 0.219 nan 8.300 nan 0.000 0.474 263 G N 0.577 109.507 108.800 0.217 0.000 2.469 263 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.220 263 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.220 263 G C 1.782 176.680 174.900 -0.002 0.000 1.136 263 G CA 1.019 46.179 45.100 0.100 0.000 0.759 263 G HN 0.523 nan 8.290 nan 0.000 0.562 264 L N -0.063 121.166 121.223 0.009 0.000 2.017 264 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 264 L C 2.817 179.663 176.870 -0.041 0.000 1.073 264 L CA 1.132 55.969 54.840 -0.005 0.000 0.745 264 L CB -0.200 41.866 42.059 0.011 0.000 0.894 264 L HN 0.214 nan 8.230 nan 0.000 0.432 265 L N -0.850 120.323 121.223 -0.082 0.000 2.083 265 L HA -0.280 4.060 4.340 -0.000 0.000 0.209 265 L C 2.729 179.515 176.870 -0.139 0.000 1.083 265 L CA 1.281 56.055 54.840 -0.110 0.000 0.752 265 L CB -0.777 41.197 42.059 -0.142 0.000 0.899 265 L HN 0.469 nan 8.230 nan 0.000 0.433 266 C N -0.113 119.053 119.300 -0.223 0.000 2.432 266 C HA -0.205 4.255 4.460 -0.000 0.000 0.277 266 C C 3.442 178.399 174.990 -0.055 0.000 1.249 266 C CA 1.467 60.382 59.018 -0.173 0.000 1.725 266 C CB -1.283 26.338 27.740 -0.199 0.000 2.028 266 C HN 0.599 nan 8.230 nan 0.000 0.477 267 R N 0.232 120.712 120.500 -0.034 0.000 2.096 267 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 267 R C 1.947 178.258 176.300 0.018 0.000 1.127 267 R CA 1.959 58.062 56.100 0.005 0.000 0.968 267 R CB -1.165 29.141 30.300 0.009 0.000 0.861 267 R HN 0.747 nan 8.270 nan 0.000 0.440 268 M N -0.084 119.519 119.600 0.004 0.000 2.213 268 M HA -0.040 4.440 4.480 -0.000 0.000 0.263 268 M C 2.474 178.798 176.300 0.040 0.000 1.062 268 M CA 1.851 57.161 55.300 0.017 0.000 1.105 268 M CB -0.189 32.412 32.600 0.003 0.000 1.385 268 M HN 0.455 nan 8.290 nan 0.000 0.417 269 A N 0.442 123.283 122.820 0.035 0.000 1.841 269 A HA -0.177 4.143 4.320 -0.000 0.000 0.214 269 A C 1.660 179.326 177.584 0.137 0.000 1.195 269 A CA 2.006 54.087 52.037 0.072 0.000 0.611 269 A CB -1.061 17.966 19.000 0.045 0.000 0.835 269 A HN 0.512 nan 8.150 nan 0.000 0.443 270 D N -0.849 119.623 120.400 0.120 0.000 2.149 270 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 270 D C 2.067 178.485 176.300 0.196 0.000 1.001 270 D CA 1.846 55.954 54.000 0.180 0.000 0.849 270 D CB -0.264 40.603 40.800 0.111 0.000 0.939 270 D HN 0.432 nan 8.370 nan 0.000 0.449 271 Q N -0.385 119.485 119.800 0.117 0.000 2.119 271 Q HA -0.036 4.303 4.340 -0.000 0.000 0.201 271 Q C 2.036 178.089 176.000 0.088 0.000 0.972 271 Q CA 1.398 57.251 55.803 0.082 0.000 0.847 271 Q CB -0.456 28.314 28.738 0.054 0.000 0.903 271 Q HN 0.218 nan 8.270 nan 0.000 0.433 272 T N 0.166 114.789 114.554 0.115 0.000 2.951 272 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 272 T C 1.175 175.976 174.700 0.168 0.000 1.073 272 T CA 0.870 63.039 62.100 0.116 0.000 1.134 272 T CB -0.323 68.613 68.868 0.113 0.000 0.884 272 T HN 0.309 nan 8.240 nan 0.000 0.479 273 F N 1.719 121.715 119.950 0.077 0.000 2.206 273 F HA 0.127 4.653 4.527 -0.000 0.000 0.298 273 F C 1.749 177.602 175.800 0.088 0.000 1.090 273 F CA 0.386 58.446 58.000 0.101 0.000 1.323 273 F CB -0.534 38.533 39.000 0.112 0.000 1.028 273 F HN 0.087 nan 8.300 nan 0.000 0.492 274 I N -0.451 119.984 120.570 -0.224 0.000 2.252 274 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 274 I C 2.761 178.778 176.117 -0.167 0.000 1.102 274 I CA 1.473 62.585 61.300 -0.313 0.000 1.385 274 I CB -0.740 37.191 38.000 -0.116 0.000 1.064 274 I HN 0.251 nan 8.210 nan 0.000 0.414 275 S N 1.051 116.722 115.700 -0.047 0.000 2.399 275 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 275 S C 2.065 176.700 174.600 0.058 0.000 1.022 275 S CA 1.179 59.390 58.200 0.018 0.000 0.983 275 S CB -0.367 62.858 63.200 0.043 0.000 0.803 275 S HN 0.379 nan 8.310 nan 0.000 0.480 276 I N 1.001 121.592 120.570 0.036 0.000 2.493 276 I HA -0.093 4.077 4.170 -0.000 0.000 0.254 276 I C 2.013 178.225 176.117 0.158 0.000 1.160 276 I CA 0.685 62.047 61.300 0.104 0.000 1.445 276 I CB -0.083 37.998 38.000 0.136 0.000 1.086 276 I HN 0.259 nan 8.210 nan 0.000 0.433 277 V N 0.020 119.906 119.914 -0.047 0.000 2.379 277 V HA -0.194 3.926 4.120 -0.000 0.000 0.243 277 V C 1.897 178.015 176.094 0.039 0.000 1.035 277 V CA 1.490 63.754 62.300 -0.061 0.000 1.035 277 V CB -0.608 31.064 31.823 -0.251 0.000 0.673 277 V HN 0.315 nan 8.190 nan 0.000 0.457 278 D N -0.704 119.717 120.400 0.034 0.000 2.271 278 D HA -0.239 4.401 4.640 -0.000 0.000 0.207 278 D C 1.700 178.064 176.300 0.107 0.000 0.983 278 D CA 1.322 55.358 54.000 0.059 0.000 0.878 278 D CB -0.240 40.590 40.800 0.051 0.000 0.920 278 D HN 0.724 nan 8.370 nan 0.000 0.479 279 W N 1.749 123.041 121.300 -0.014 0.000 2.418 279 W HA -0.006 4.654 4.660 -0.000 0.000 0.292 279 W C 2.257 178.780 176.519 0.008 0.000 1.213 279 W CA 1.753 59.099 57.345 0.002 0.000 1.283 279 W CB -0.215 29.242 29.460 -0.006 0.000 1.119 279 W HN -0.066 nan 8.180 nan 0.000 0.542 280 A N 1.268 123.997 122.820 -0.151 0.000 1.855 280 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 280 A C 2.178 179.778 177.584 0.027 0.000 1.191 280 A CA 3.118 54.864 52.037 -0.485 0.000 0.613 280 A CB -1.546 17.123 19.000 -0.551 0.000 0.829 280 A HN 0.323 nan 8.150 nan 0.000 0.442 281 R N -1.056 119.553 120.500 0.181 0.000 2.096 281 R HA -0.184 4.156 4.340 -0.000 0.000 0.240 281 R C 2.452 178.798 176.300 0.076 0.000 1.139 281 R CA 2.887 59.106 56.100 0.199 0.000 0.952 281 R CB -1.912 28.444 30.300 0.093 0.000 0.854 281 R HN 0.828 nan 8.270 nan 0.000 0.436 282 R N -0.394 120.099 120.500 -0.012 0.000 2.339 282 R HA 0.246 4.586 4.340 -0.000 0.000 0.199 282 R C 1.356 177.589 176.300 -0.112 0.000 1.018 282 R CA 0.587 56.657 56.100 -0.050 0.000 1.036 282 R CB -1.904 28.372 30.300 -0.039 0.000 0.899 282 R HN 0.708 nan 8.270 nan 0.000 0.473 283 C N 0.521 119.731 119.300 -0.150 0.000 2.649 283 C HA 0.402 4.862 4.460 -0.000 0.000 0.377 283 C C 2.241 177.238 174.990 0.011 0.000 1.321 283 C CA -0.363 58.539 59.018 -0.194 0.000 2.368 283 C CB 0.371 27.942 27.740 -0.281 0.000 2.597 283 C HN 0.742 nan 8.230 nan 0.000 0.678 284 M N 2.313 121.925 119.600 0.020 0.000 3.200 284 M HA -0.060 4.420 4.480 -0.000 0.000 0.287 284 M C 1.866 178.259 176.300 0.154 0.000 1.151 284 M CA 1.406 56.733 55.300 0.046 0.000 1.060 284 M CB -1.466 31.105 32.600 -0.049 0.000 1.092 284 M HN 0.520 nan 8.290 nan 0.000 0.587 285 V N 0.425 120.481 119.914 0.237 0.000 2.688 285 V HA -0.233 3.887 4.120 -0.000 0.000 0.256 285 V C 2.183 178.490 176.094 0.354 0.000 1.084 285 V CA 1.755 64.193 62.300 0.230 0.000 1.103 285 V CB -0.858 31.050 31.823 0.141 0.000 0.688 285 V HN 0.529 nan 8.190 nan 0.000 0.480 286 F N 2.469 122.641 119.950 0.371 0.000 2.134 286 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 286 F C 2.348 178.201 175.800 0.088 0.000 1.097 286 F CA 2.398 60.548 58.000 0.251 0.000 1.264 286 F CB -0.471 38.562 39.000 0.055 0.000 1.001 286 F HN 0.371 nan 8.300 nan 0.000 0.479 287 K N -0.105 120.231 120.400 -0.108 0.000 2.097 287 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 287 K C 1.410 177.910 176.600 -0.167 0.000 1.050 287 K CA 1.676 57.831 56.287 -0.220 0.000 0.938 287 K CB -0.776 31.683 32.500 -0.068 0.000 0.718 287 K HN 0.280 nan 8.250 nan 0.000 0.442 288 E N 1.083 121.241 120.200 -0.070 0.000 2.515 288 E HA -0.002 4.348 4.350 -0.000 0.000 0.201 288 E C 0.631 177.198 176.600 -0.055 0.000 1.071 288 E CA 0.355 56.728 56.400 -0.044 0.000 0.880 288 E CB -0.157 29.541 29.700 -0.003 0.000 0.828 288 E HN 0.391 nan 8.360 nan 0.000 0.540 289 L N 1.091 122.251 121.223 -0.105 0.000 2.454 289 L HA 0.198 4.538 4.340 -0.000 0.000 0.256 289 L C 0.970 177.769 176.870 -0.119 0.000 1.136 289 L CA -0.306 54.481 54.840 -0.087 0.000 0.804 289 L CB 0.374 42.383 42.059 -0.084 0.000 1.181 289 L HN 0.007 nan 8.230 nan 0.000 0.469 290 E N 0.076 120.236 120.200 -0.066 0.000 2.374 290 E HA 0.220 4.570 4.350 -0.000 0.000 0.260 290 E C 0.735 177.288 176.600 -0.078 0.000 1.101 290 E CA -0.245 56.121 56.400 -0.055 0.000 0.907 290 E CB 0.663 30.354 29.700 -0.015 0.000 1.014 290 E HN 0.453 nan 8.360 nan 0.000 0.427 291 V N 0.935 120.812 119.914 -0.061 0.000 2.515 291 V HA -0.138 3.982 4.120 -0.000 0.000 0.250 291 V C 2.810 178.895 176.094 -0.015 0.000 1.058 291 V CA 2.220 64.489 62.300 -0.053 0.000 1.064 291 V CB -0.897 30.906 31.823 -0.034 0.000 0.675 291 V HN 0.930 nan 8.190 nan 0.000 0.461 292 A N -0.090 122.730 122.820 0.000 0.000 1.940 292 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 292 A C 2.016 179.626 177.584 0.043 0.000 1.176 292 A CA 2.076 54.128 52.037 0.024 0.000 0.631 292 A CB -0.469 18.547 19.000 0.027 0.000 0.814 292 A HN 0.546 nan 8.150 nan 0.000 0.446 293 D N -0.738 119.684 120.400 0.037 0.000 2.162 293 D HA -0.083 4.557 4.640 -0.000 0.000 0.203 293 D C 2.209 178.560 176.300 0.084 0.000 0.967 293 D CA 0.984 55.023 54.000 0.065 0.000 0.840 293 D CB -0.379 40.461 40.800 0.066 0.000 0.972 293 D HN 0.579 nan 8.370 nan 0.000 0.482 294 Q N -0.019 119.803 119.800 0.036 0.000 2.061 294 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 294 Q C 2.257 178.382 176.000 0.209 0.000 0.984 294 Q CA 1.029 56.914 55.803 0.137 0.000 0.846 294 Q CB -0.089 28.589 28.738 -0.101 0.000 0.902 294 Q HN 0.263 nan 8.270 nan 0.000 0.421 295 M N 0.034 119.703 119.600 0.115 0.000 2.082 295 M HA -0.160 4.320 4.480 -0.000 0.000 0.258 295 M C 2.266 178.625 176.300 0.099 0.000 1.071 295 M CA 1.769 57.129 55.300 0.100 0.000 1.103 295 M CB -1.579 31.058 32.600 0.063 0.000 1.307 295 M HN 0.192 nan 8.290 nan 0.000 0.409 296 T N 1.657 116.264 114.554 0.088 0.000 2.759 296 T HA -0.095 4.255 4.350 -0.000 0.000 0.269 296 T C 2.075 176.813 174.700 0.063 0.000 1.042 296 T CA 0.969 63.115 62.100 0.077 0.000 1.140 296 T CB -0.291 68.633 68.868 0.093 0.000 0.864 296 T HN 0.262 nan 8.240 nan 0.000 0.455 297 L N 0.331 121.599 121.223 0.075 0.000 1.976 297 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 297 L C 2.554 179.435 176.870 0.018 0.000 1.071 297 L CA 1.454 56.301 54.840 0.013 0.000 0.746 297 L CB -0.588 41.462 42.059 -0.015 0.000 0.890 297 L HN 0.273 nan 8.230 nan 0.000 0.432 298 L N -0.805 120.462 121.223 0.073 0.000 2.042 298 L HA -0.284 4.056 4.340 -0.000 0.000 0.210 298 L C 2.608 179.618 176.870 0.233 0.000 1.076 298 L CA 1.330 56.255 54.840 0.142 0.000 0.749 298 L CB -0.575 41.595 42.059 0.185 0.000 0.893 298 L HN 0.399 nan 8.230 nan 0.000 0.432 299 Q N -0.342 119.556 119.800 0.163 0.000 2.297 299 Q HA -0.243 4.097 4.340 -0.000 0.000 0.208 299 Q C 1.734 177.892 176.000 0.263 0.000 0.981 299 Q CA 1.699 57.605 55.803 0.172 0.000 0.876 299 Q CB -0.097 28.686 28.738 0.074 0.000 0.921 299 Q HN 0.476 nan 8.270 nan 0.000 0.446 300 N N -0.943 117.838 118.700 0.134 0.000 2.409 300 N HA -0.065 4.675 4.740 -0.000 0.000 0.174 300 N C 1.231 176.728 175.510 -0.022 0.000 1.037 300 N CA 0.926 53.990 53.050 0.023 0.000 0.898 300 N CB 0.386 38.827 38.487 -0.077 0.000 1.010 300 N HN 0.344 nan 8.380 nan 0.000 0.445 301 C N -0.208 119.105 119.300 0.022 0.000 3.385 301 C HA 0.421 4.881 4.460 -0.000 0.000 0.288 301 C C 2.278 177.257 174.990 -0.019 0.000 1.429 301 C CA -1.013 57.968 59.018 -0.062 0.000 1.778 301 C CB -1.678 26.017 27.740 -0.075 0.000 2.503 301 C HN 0.552 nan 8.230 nan 0.000 0.646 302 W N 3.428 124.718 121.300 -0.016 0.000 2.318 302 W HA -0.148 4.512 4.660 -0.000 0.000 0.313 302 W C 1.943 178.440 176.519 -0.036 0.000 1.221 302 W CA 1.943 59.298 57.345 0.016 0.000 1.266 302 W CB -1.840 27.548 29.460 -0.119 0.000 1.150 302 W HN 0.547 nan 8.180 nan 0.000 0.496 303 S N 1.329 116.372 115.700 -1.095 0.000 2.348 303 S HA -0.266 4.204 4.470 -0.000 0.000 0.221 303 S C 1.590 175.954 174.600 -0.393 0.000 1.033 303 S CA 1.662 59.264 58.200 -0.997 0.000 1.010 303 S CB -1.079 61.326 63.200 -1.325 0.000 0.891 303 S HN 0.462 nan 8.310 nan 0.000 0.442 304 E N 1.769 121.785 120.200 -0.307 0.000 2.118 304 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 304 E C 2.139 178.725 176.600 -0.023 0.000 0.992 304 E CA 1.248 57.557 56.400 -0.152 0.000 0.804 304 E CB -0.565 29.034 29.700 -0.168 0.000 0.741 304 E HN 0.476 nan 8.360 nan 0.000 0.458 305 L N 0.708 121.930 121.223 -0.001 0.000 2.017 305 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 305 L C 2.530 179.481 176.870 0.135 0.000 1.073 305 L CA 0.965 55.857 54.840 0.087 0.000 0.745 305 L CB -0.428 41.691 42.059 0.100 0.000 0.894 305 L HN 0.172 nan 8.230 nan 0.000 0.432 306 L N -0.926 120.364 121.223 0.113 0.000 1.955 306 L HA -0.245 4.095 4.340 -0.000 0.000 0.213 306 L C 2.583 179.515 176.870 0.103 0.000 1.072 306 L CA 1.268 56.179 54.840 0.119 0.000 0.755 306 L CB -0.547 41.572 42.059 0.100 0.000 0.888 306 L HN 0.025 nan 8.230 nan 0.000 0.432 307 V N -0.484 119.462 119.914 0.053 0.000 2.324 307 V HA -0.354 3.766 4.120 -0.000 0.000 0.250 307 V C 2.246 178.454 176.094 0.191 0.000 1.060 307 V CA 2.130 64.475 62.300 0.075 0.000 1.042 307 V CB -0.608 31.223 31.823 0.013 0.000 0.650 307 V HN 0.361 nan 8.190 nan 0.000 0.450 308 F N 1.448 121.417 119.950 0.032 0.000 2.171 308 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 308 F C 2.120 177.991 175.800 0.119 0.000 1.090 308 F CA 1.940 59.979 58.000 0.065 0.000 1.293 308 F CB -0.515 38.501 39.000 0.026 0.000 1.013 308 F HN 0.365 nan 8.300 nan 0.000 0.486 309 D N -1.024 119.424 120.400 0.081 0.000 2.084 309 D HA -0.285 4.355 4.640 -0.000 0.000 0.194 309 D C 2.488 178.770 176.300 -0.031 0.000 0.990 309 D CA 1.863 55.867 54.000 0.006 0.000 0.826 309 D CB -0.648 40.192 40.800 0.065 0.000 0.971 309 D HN 0.443 nan 8.370 nan 0.000 0.453 310 H N 0.443 119.485 119.070 -0.046 0.000 2.390 310 H HA -0.122 4.434 4.556 -0.000 0.000 0.298 310 H C 2.101 177.371 175.328 -0.098 0.000 1.106 310 H CA 1.407 57.415 56.048 -0.067 0.000 1.297 310 H CB -0.122 29.611 29.762 -0.048 0.000 1.375 310 H HN 0.227 nan 8.280 nan 0.000 0.509 311 I N 0.264 120.797 120.570 -0.063 0.000 2.163 311 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 311 I C 2.438 178.415 176.117 -0.234 0.000 1.081 311 I CA 1.170 62.401 61.300 -0.116 0.000 1.353 311 I CB -1.315 36.703 38.000 0.031 0.000 1.054 311 I HN 0.255 nan 8.210 nan 0.000 0.407 312 Y N 1.962 121.968 120.300 -0.489 0.000 2.333 312 Y HA -0.226 4.324 4.550 -0.000 0.000 0.290 312 Y C 2.785 178.409 175.900 -0.460 0.000 1.144 312 Y CA 1.596 59.355 58.100 -0.568 0.000 1.228 312 Y CB -0.454 37.434 38.460 -0.953 0.000 0.985 312 Y HN 0.045 nan 8.280 nan 0.000 0.542 313 R N -0.259 120.002 120.500 -0.399 0.000 2.120 313 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 313 R C 1.933 178.016 176.300 -0.362 0.000 1.123 313 R CA 1.600 57.470 56.100 -0.382 0.000 0.975 313 R CB 0.006 30.131 30.300 -0.291 0.000 0.866 313 R HN 0.326 nan 8.270 nan 0.000 0.446 314 Q N -0.243 119.339 119.800 -0.363 0.000 2.245 314 Q HA -0.046 4.294 4.340 -0.000 0.000 0.201 314 Q C 2.162 178.035 176.000 -0.211 0.000 0.955 314 Q CA 0.950 56.605 55.803 -0.247 0.000 0.870 314 Q CB -0.063 28.523 28.738 -0.254 0.000 0.945 314 Q HN 0.248 nan 8.270 nan 0.000 0.461 315 V N 1.415 121.131 119.914 -0.331 0.000 2.490 315 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 315 V C 2.113 177.988 176.094 -0.364 0.000 1.061 315 V CA 1.705 63.806 62.300 -0.331 0.000 1.064 315 V CB -0.401 31.173 31.823 -0.416 0.000 0.670 315 V HN 0.391 nan 8.190 nan 0.000 0.461 316 Q N -1.574 117.946 119.800 -0.468 0.000 2.354 316 Q HA -0.054 4.286 4.340 -0.000 0.000 0.203 316 Q C 2.177 178.065 176.000 -0.187 0.000 0.933 316 Q CA 0.547 56.138 55.803 -0.353 0.000 0.901 316 Q CB -0.066 28.418 28.738 -0.424 0.000 1.007 316 Q HN 0.736 nan 8.270 nan 0.000 0.495 317 H N -0.229 118.692 119.070 -0.249 0.000 2.428 317 H HA -0.086 4.469 4.556 -0.000 0.000 0.296 317 H C 1.489 176.733 175.328 -0.141 0.000 1.062 317 H CA 1.465 57.407 56.048 -0.177 0.000 1.350 317 H CB 0.365 30.023 29.762 -0.174 0.000 1.403 317 H HN 0.394 nan 8.280 nan 0.000 0.533 318 G N 1.505 110.231 108.800 -0.123 0.000 2.855 318 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.231 318 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.231 318 G C 0.557 175.388 174.900 -0.116 0.000 1.242 318 G CA 0.610 45.625 45.100 -0.142 0.000 0.789 318 G HN 0.438 nan 8.290 nan 0.000 0.517 319 K N 0.976 121.253 120.400 -0.204 0.000 2.457 319 K HA 0.184 4.504 4.320 -0.000 0.000 0.269 319 K C 0.892 177.512 176.600 0.034 0.000 0.969 319 K CA 1.015 57.247 56.287 -0.092 0.000 0.921 319 K CB 0.276 32.705 32.500 -0.117 0.000 0.940 319 K HN 0.584 nan 8.250 nan 0.000 0.517 320 E N -0.185 120.027 120.200 0.020 0.000 2.572 320 E HA 0.033 4.383 4.350 -0.000 0.000 0.220 320 E C 1.414 178.033 176.600 0.032 0.000 0.945 320 E CA 0.019 56.433 56.400 0.023 0.000 1.070 320 E CB 0.856 30.558 29.700 0.003 0.000 1.090 320 E HN 0.852 nan 8.360 nan 0.000 0.506 321 G N 1.155 109.978 108.800 0.039 0.000 2.683 321 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.213 321 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.213 321 G C 0.638 175.566 174.900 0.047 0.000 1.142 321 G CA 0.507 45.629 45.100 0.036 0.000 0.793 321 G HN 0.201 nan 8.290 nan 0.000 0.534 322 S N -0.671 115.077 115.700 0.080 0.000 2.596 322 S HA 0.653 5.123 4.470 -0.000 0.000 0.270 322 S C -0.749 173.830 174.600 -0.035 0.000 1.155 322 S CA -1.041 57.185 58.200 0.043 0.000 0.827 322 S CB 1.719 64.957 63.200 0.063 0.000 1.130 322 S HN 0.585 nan 8.310 nan 0.000 0.467 323 I N -0.548 119.949 120.570 -0.122 0.000 2.460 323 I HA 0.749 4.918 4.170 -0.000 0.000 0.298 323 I C -1.141 174.735 176.117 -0.402 0.000 0.989 323 I CA -1.143 60.012 61.300 -0.242 0.000 1.173 323 I CB 1.289 39.255 38.000 -0.057 0.000 1.338 323 I HN 0.576 nan 8.210 nan 0.000 0.456 324 L N 6.630 127.480 121.223 -0.621 0.000 2.275 324 L HA 0.521 4.861 4.340 -0.000 0.000 0.288 324 L C -0.548 176.171 176.870 -0.252 0.000 1.046 324 L CA -0.222 54.314 54.840 -0.506 0.000 0.805 324 L CB 1.116 42.804 42.059 -0.617 0.000 1.193 324 L HN 0.602 nan 8.230 nan 0.000 0.426 325 L N 5.122 126.263 121.223 -0.137 0.000 2.379 325 L HA 0.279 4.619 4.340 -0.000 0.000 0.269 325 L C 1.415 178.255 176.870 -0.052 0.000 1.084 325 L CA -0.565 54.239 54.840 -0.060 0.000 0.802 325 L CB 1.474 43.516 42.059 -0.028 0.000 1.175 325 L HN 0.502 nan 8.230 nan 0.000 0.448 326 V N 1.613 121.513 119.914 -0.022 0.000 2.439 326 V HA -0.307 3.813 4.120 -0.000 0.000 0.253 326 V C 2.284 178.371 176.094 -0.012 0.000 1.074 326 V CA 2.753 65.044 62.300 -0.015 0.000 1.076 326 V CB -0.366 31.464 31.823 0.011 0.000 0.664 326 V HN 1.147 nan 8.190 nan 0.000 0.461 327 T N -2.235 112.314 114.554 -0.009 0.000 2.542 327 T HA 0.122 4.472 4.350 -0.000 0.000 0.257 327 T C 1.580 176.274 174.700 -0.011 0.000 1.111 327 T CA 1.736 63.833 62.100 -0.006 0.000 1.203 327 T CB -0.586 68.280 68.868 -0.004 0.000 0.866 327 T HN 0.929 nan 8.240 nan 0.000 0.399 328 G N -0.425 108.365 108.800 -0.017 0.000 4.378 328 G HA2 0.109 4.069 3.960 -0.000 0.000 0.214 328 G HA3 0.109 4.069 3.960 -0.000 0.000 0.214 328 G C 0.132 175.023 174.900 -0.016 0.000 0.740 328 G CA -0.328 44.763 45.100 -0.016 0.000 0.826 328 G HN 0.579 nan 8.290 nan 0.000 0.549 329 Q N 0.299 120.088 119.800 -0.019 0.000 2.726 329 Q HA 0.396 4.735 4.340 -0.000 0.000 0.242 329 Q C -0.442 175.537 176.000 -0.036 0.000 1.130 329 Q CA 0.761 56.553 55.803 -0.018 0.000 1.031 329 Q CB 0.441 29.170 28.738 -0.015 0.000 1.326 329 Q HN 0.360 nan 8.270 nan 0.000 0.572 330 E N -0.026 120.160 120.200 -0.024 0.000 2.292 330 E HA 0.427 4.777 4.350 -0.000 0.000 0.272 330 E C -1.680 174.906 176.600 -0.024 0.000 0.881 330 E CA -0.473 55.907 56.400 -0.034 0.000 0.754 330 E CB 2.265 31.978 29.700 0.022 0.000 1.201 330 E HN 0.182 nan 8.360 nan 0.000 0.425 331 V N 2.903 122.795 119.914 -0.037 0.000 2.483 331 V HA 0.182 4.302 4.120 -0.000 0.000 0.297 331 V C -0.012 176.076 176.094 -0.010 0.000 1.027 331 V CA -0.836 61.454 62.300 -0.017 0.000 0.855 331 V CB 1.655 33.469 31.823 -0.015 0.000 0.995 331 V HN 0.606 nan 8.190 nan 0.000 0.424 332 E N 3.371 123.571 120.200 0.000 0.000 2.404 332 E HA 0.193 4.543 4.350 -0.000 0.000 0.261 332 E C 0.629 177.231 176.600 0.004 0.000 1.074 332 E CA -0.298 56.106 56.400 0.007 0.000 0.917 332 E CB 1.383 31.087 29.700 0.006 0.000 0.965 332 E HN 0.536 nan 8.360 nan 0.000 0.433 333 L N 1.581 122.811 121.223 0.013 0.000 2.376 333 L HA -0.129 4.211 4.340 -0.000 0.000 0.219 333 L C 2.266 179.137 176.870 0.001 0.000 1.133 333 L CA 0.968 55.819 54.840 0.018 0.000 0.816 333 L CB -0.579 41.502 42.059 0.037 0.000 0.933 333 L HN 0.633 nan 8.230 nan 0.000 0.449 334 T N -3.983 110.568 114.554 -0.005 0.000 2.857 334 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 334 T C 1.841 176.517 174.700 -0.039 0.000 1.048 334 T CA 1.427 63.516 62.100 -0.019 0.000 1.139 334 T CB -0.578 68.285 68.868 -0.009 0.000 0.874 334 T HN 0.246 nan 8.240 nan 0.000 0.455 335 T N 2.599 117.136 114.554 -0.028 0.000 2.746 335 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 335 T C 2.238 176.908 174.700 -0.049 0.000 1.039 335 T CA 1.394 63.477 62.100 -0.030 0.000 1.142 335 T CB -0.718 68.141 68.868 -0.014 0.000 0.866 335 T HN 0.429 nan 8.240 nan 0.000 0.444 336 V N 0.793 120.673 119.914 -0.056 0.000 2.788 336 V HA 0.297 4.417 4.120 -0.000 0.000 0.251 336 V C 2.565 178.525 176.094 -0.223 0.000 1.068 336 V CA 1.144 63.396 62.300 -0.079 0.000 1.090 336 V CB -1.128 30.679 31.823 -0.028 0.000 0.710 336 V HN 0.431 nan 8.190 nan 0.000 0.467 337 A N 1.473 124.138 122.820 -0.259 0.000 1.933 337 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 337 A C 2.494 179.852 177.584 -0.377 0.000 1.175 337 A CA 2.865 54.601 52.037 -0.501 0.000 0.628 337 A CB -1.093 17.789 19.000 -0.197 0.000 0.814 337 A HN 0.832 nan 8.150 nan 0.000 0.444 338 T N -4.325 110.117 114.554 -0.186 0.000 2.983 338 T HA -0.005 4.345 4.350 -0.000 0.000 0.250 338 T C 1.871 176.521 174.700 -0.083 0.000 1.037 338 T CA 0.924 62.957 62.100 -0.112 0.000 1.142 338 T CB -0.141 68.691 68.868 -0.061 0.000 0.876 338 T HN 0.312 nan 8.240 nan 0.000 0.455 339 Q N 1.778 121.536 119.800 -0.070 0.000 2.062 339 Q HA 0.410 4.750 4.340 -0.000 0.000 0.196 339 Q C 1.629 177.623 176.000 -0.011 0.000 0.967 339 Q CA 0.956 56.742 55.803 -0.028 0.000 0.832 339 Q CB -0.944 27.789 28.738 -0.008 0.000 0.899 339 Q HN 0.706 nan 8.270 nan 0.000 0.442 340 A N 0.929 123.734 122.820 -0.025 0.000 2.429 340 A HA 0.445 4.765 4.320 -0.000 0.000 0.242 340 A C 0.725 178.336 177.584 0.045 0.000 1.088 340 A CA 0.488 52.543 52.037 0.030 0.000 0.784 340 A CB -0.158 18.856 19.000 0.024 0.000 1.038 340 A HN 0.247 nan 8.150 nan 0.000 0.501 341 G N -0.975 107.894 108.800 0.116 0.000 2.522 341 G HA2 0.399 4.359 3.960 -0.000 0.000 0.304 341 G HA3 0.399 4.359 3.960 -0.000 0.000 0.304 341 G C 1.180 176.169 174.900 0.148 0.000 1.210 341 G CA 0.500 45.673 45.100 0.122 0.000 0.960 341 G HN 1.225 nan 8.290 nan 0.000 0.497 342 S N -0.553 115.218 115.700 0.119 0.000 2.380 342 S HA -0.201 4.268 4.470 -0.000 0.000 0.229 342 S C 2.416 177.071 174.600 0.093 0.000 1.050 342 S CA 2.000 60.265 58.200 0.108 0.000 1.100 342 S CB -0.597 62.633 63.200 0.050 0.000 0.984 342 S HN 0.435 nan 8.310 nan 0.000 0.434 343 L N 0.321 121.598 121.223 0.090 0.000 1.970 343 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 343 L C 2.708 179.605 176.870 0.044 0.000 1.071 343 L CA 1.709 56.603 54.840 0.090 0.000 0.751 343 L CB -0.739 41.432 42.059 0.187 0.000 0.889 343 L HN 0.391 nan 8.230 nan 0.000 0.432 344 L N -0.725 120.526 121.223 0.047 0.000 2.017 344 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 344 L C 2.601 179.465 176.870 -0.010 0.000 1.073 344 L CA 1.824 56.575 54.840 -0.148 0.000 0.745 344 L CB -0.769 41.201 42.059 -0.148 0.000 0.894 344 L HN 0.262 nan 8.230 nan 0.000 0.432 345 H N -1.437 117.609 119.070 -0.039 0.000 2.265 345 H HA -0.256 4.300 4.556 -0.000 0.000 0.293 345 H C 2.397 177.702 175.328 -0.038 0.000 1.089 345 H CA 1.731 57.763 56.048 -0.027 0.000 1.244 345 H CB -0.055 29.705 29.762 -0.004 0.000 1.355 345 H HN 0.533 nan 8.280 nan 0.000 0.485 346 S N -0.038 115.614 115.700 -0.079 0.000 2.389 346 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 346 S C 2.237 176.775 174.600 -0.103 0.000 1.048 346 S CA 1.747 59.854 58.200 -0.156 0.000 1.117 346 S CB -0.696 62.450 63.200 -0.090 0.000 1.020 346 S HN 0.374 nan 8.310 nan 0.000 0.430 347 L N 1.601 122.773 121.223 -0.085 0.000 2.013 347 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 347 L C 2.514 179.331 176.870 -0.090 0.000 1.073 347 L CA 1.824 56.605 54.840 -0.098 0.000 0.753 347 L CB -1.013 40.956 42.059 -0.151 0.000 0.890 347 L HN 0.313 nan 8.230 nan 0.000 0.432 348 V N -0.746 119.120 119.914 -0.080 0.000 2.490 348 V HA -0.292 3.827 4.120 -0.000 0.000 0.250 348 V C 2.398 178.496 176.094 0.006 0.000 1.061 348 V CA 1.841 64.118 62.300 -0.038 0.000 1.064 348 V CB -0.481 31.341 31.823 -0.002 0.000 0.670 348 V HN 0.415 nan 8.190 nan 0.000 0.461 349 L N -0.725 120.490 121.223 -0.014 0.000 2.131 349 L HA -0.043 4.297 4.340 -0.000 0.000 0.206 349 L C 2.637 179.494 176.870 -0.022 0.000 1.087 349 L CA 1.290 56.119 54.840 -0.018 0.000 0.767 349 L CB -0.543 41.471 42.059 -0.074 0.000 0.917 349 L HN 0.189 nan 8.230 nan 0.000 0.441 350 R N 0.624 121.102 120.500 -0.037 0.000 2.081 350 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 350 R C 2.360 178.659 176.300 -0.003 0.000 1.131 350 R CA 1.415 57.499 56.100 -0.027 0.000 0.960 350 R CB -0.252 30.025 30.300 -0.038 0.000 0.856 350 R HN 0.315 nan 8.270 nan 0.000 0.436 351 A N 0.293 123.117 122.820 0.007 0.000 1.940 351 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 351 A C 2.021 179.640 177.584 0.058 0.000 1.176 351 A CA 1.484 53.551 52.037 0.051 0.000 0.631 351 A CB -0.399 18.654 19.000 0.087 0.000 0.814 351 A HN 0.364 nan 8.150 nan 0.000 0.446 352 Q N -0.308 119.517 119.800 0.042 0.000 2.230 352 Q HA -0.045 4.294 4.340 -0.000 0.000 0.202 352 Q C 1.825 177.833 176.000 0.013 0.000 0.963 352 Q CA 1.386 57.204 55.803 0.026 0.000 0.866 352 Q CB -0.182 28.571 28.738 0.024 0.000 0.931 352 Q HN 0.795 nan 8.270 nan 0.000 0.452 353 E N -0.539 119.667 120.200 0.010 0.000 2.106 353 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 353 E C 1.527 178.134 176.600 0.013 0.000 0.984 353 E CA 0.745 57.148 56.400 0.006 0.000 0.806 353 E CB -0.052 29.647 29.700 -0.001 0.000 0.750 353 E HN 0.205 nan 8.360 nan 0.000 0.458 354 L N 0.480 121.718 121.223 0.024 0.000 2.291 354 L HA -0.086 4.254 4.340 -0.000 0.000 0.214 354 L C 1.948 178.843 176.870 0.042 0.000 1.120 354 L CA 0.965 55.830 54.840 0.041 0.000 0.799 354 L CB 0.196 42.292 42.059 0.061 0.000 0.925 354 L HN -0.081 nan 8.230 nan 0.000 0.446 355 V N -0.916 119.011 119.914 0.022 0.000 2.591 355 V HA -0.187 3.933 4.120 -0.000 0.000 0.249 355 V C 2.311 178.401 176.094 -0.007 0.000 1.053 355 V CA 1.421 63.719 62.300 -0.002 0.000 1.068 355 V CB -0.308 31.496 31.823 -0.033 0.000 0.689 355 V HN 0.369 nan 8.190 nan 0.000 0.462 356 L N -0.588 120.634 121.223 -0.002 0.000 2.072 356 L HA -0.160 4.180 4.340 -0.000 0.000 0.205 356 L C 2.589 179.459 176.870 -0.000 0.000 1.079 356 L CA 1.448 56.284 54.840 -0.006 0.000 0.752 356 L CB -0.456 41.599 42.059 -0.005 0.000 0.906 356 L HN 0.321 nan 8.230 nan 0.000 0.436 357 Q N 0.396 120.202 119.800 0.010 0.000 2.045 357 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 357 Q C 2.289 178.303 176.000 0.023 0.000 0.991 357 Q CA 1.873 57.686 55.803 0.016 0.000 0.851 357 Q CB -0.172 28.579 28.738 0.022 0.000 0.911 357 Q HN 0.437 nan 8.270 nan 0.000 0.418 358 L N 0.055 121.302 121.223 0.040 0.000 2.275 358 L HA -0.169 4.171 4.340 -0.000 0.000 0.215 358 L C 2.160 179.050 176.870 0.034 0.000 1.119 358 L CA 0.475 55.352 54.840 0.062 0.000 0.790 358 L CB -0.167 41.956 42.059 0.107 0.000 0.919 358 L HN 0.339 nan 8.230 nan 0.000 0.443 359 L N -0.953 120.273 121.223 0.005 0.000 2.095 359 L HA -0.111 4.229 4.340 -0.000 0.000 0.204 359 L C 2.812 179.669 176.870 -0.021 0.000 1.080 359 L CA 0.980 55.810 54.840 -0.017 0.000 0.759 359 L CB -0.498 41.542 42.059 -0.031 0.000 0.914 359 L HN 0.201 nan 8.230 nan 0.000 0.439 360 A N 0.275 123.086 122.820 -0.016 0.000 1.858 360 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 360 A C 2.125 179.690 177.584 -0.031 0.000 1.190 360 A CA 1.475 53.499 52.037 -0.022 0.000 0.617 360 A CB -0.873 18.120 19.000 -0.012 0.000 0.827 360 A HN 0.382 nan 8.150 nan 0.000 0.443 361 L N -1.305 119.906 121.223 -0.021 0.000 2.450 361 L HA -0.149 4.191 4.340 -0.000 0.000 0.224 361 L C 0.574 177.378 176.870 -0.110 0.000 1.149 361 L CA 0.888 55.705 54.840 -0.038 0.000 0.816 361 L CB -0.704 41.357 42.059 0.005 0.000 0.932 361 L HN 0.536 nan 8.230 nan 0.000 0.449 362 Q N 0.063 119.815 119.800 -0.079 0.000 2.470 362 Q HA -0.192 4.148 4.340 -0.000 0.000 0.290 362 Q C -0.201 175.767 176.000 -0.053 0.000 1.353 362 Q CA 0.056 55.799 55.803 -0.101 0.000 0.787 362 Q CB -1.439 27.176 28.738 -0.206 0.000 1.158 362 Q HN 0.266 nan 8.270 nan 0.000 0.426 363 L N 2.072 123.331 121.223 0.060 0.000 2.559 363 L HA 0.068 4.408 4.340 -0.000 0.000 0.274 363 L C 0.533 177.567 176.870 0.273 0.000 1.205 363 L CA 0.981 55.938 54.840 0.194 0.000 0.907 363 L CB 0.443 42.646 42.059 0.240 0.000 1.153 363 L HN 0.254 nan 8.230 nan 0.000 0.490 364 D N 3.080 123.694 120.400 0.357 0.000 2.494 364 D HA 0.523 5.163 4.640 -0.000 0.000 0.259 364 D C 1.042 177.534 176.300 0.319 0.000 1.109 364 D CA 0.050 54.257 54.000 0.345 0.000 1.040 364 D CB 0.687 41.722 40.800 0.391 0.000 1.175 364 D HN 0.346 nan 8.370 nan 0.000 0.584 365 R N -0.429 120.233 120.500 0.270 0.000 2.092 365 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 365 R C 2.142 178.498 176.300 0.093 0.000 1.119 365 R CA 2.158 58.410 56.100 0.253 0.000 0.970 365 R CB -1.742 28.690 30.300 0.219 0.000 0.864 365 R HN 0.630 nan 8.270 nan 0.000 0.440 366 Q N 0.567 120.330 119.800 -0.062 0.000 2.061 366 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 366 Q C 2.046 177.869 176.000 -0.294 0.000 0.984 366 Q CA 2.233 57.846 55.803 -0.316 0.000 0.846 366 Q CB 0.016 28.276 28.738 -0.796 0.000 0.902 366 Q HN 0.846 nan 8.270 nan 0.000 0.421 367 E N -0.320 119.786 120.200 -0.157 0.000 2.046 367 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 367 E C 1.765 178.382 176.600 0.029 0.000 0.982 367 E CA 0.788 57.190 56.400 0.004 0.000 0.800 367 E CB -0.333 29.495 29.700 0.213 0.000 0.756 367 E HN 0.355 nan 8.360 nan 0.000 0.449 368 F N 1.871 121.776 119.950 -0.075 0.000 2.063 368 F HA -0.300 4.227 4.527 -0.000 0.000 0.298 368 F C 2.139 177.854 175.800 -0.142 0.000 1.109 368 F CA 1.357 59.229 58.000 -0.214 0.000 1.212 368 F CB -0.266 38.237 39.000 -0.828 0.000 0.973 368 F HN -0.200 nan 8.300 nan 0.000 0.480 369 V N -0.106 119.416 119.914 -0.654 0.000 2.343 369 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 369 V C 2.771 178.713 176.094 -0.253 0.000 1.051 369 V CA 1.842 63.784 62.300 -0.596 0.000 1.036 369 V CB -0.750 30.928 31.823 -0.241 0.000 0.654 369 V HN 0.796 nan 8.190 nan 0.000 0.451 370 C N -0.380 118.834 119.300 -0.143 0.000 2.425 370 C HA -0.123 4.337 4.460 -0.000 0.000 0.277 370 C C 2.593 177.614 174.990 0.052 0.000 1.280 370 C CA 1.069 60.083 59.018 -0.007 0.000 1.744 370 C CB -1.140 26.592 27.740 -0.012 0.000 1.989 370 C HN 0.567 nan 8.230 nan 0.000 0.491 371 L N 0.589 121.786 121.223 -0.043 0.000 2.083 371 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 371 L C 2.836 179.623 176.870 -0.138 0.000 1.083 371 L CA 1.623 56.411 54.840 -0.086 0.000 0.752 371 L CB -0.567 41.449 42.059 -0.072 0.000 0.899 371 L HN 0.352 nan 8.230 nan 0.000 0.433 372 K N -0.750 119.561 120.400 -0.149 0.000 2.026 372 K HA -0.213 4.106 4.320 -0.000 0.000 0.208 372 K C 2.122 178.804 176.600 0.138 0.000 1.048 372 K CA 1.557 57.756 56.287 -0.147 0.000 0.929 372 K CB -0.366 31.838 32.500 -0.494 0.000 0.713 372 K HN 0.063 nan 8.250 nan 0.000 0.439 373 F N 2.370 122.419 119.950 0.165 0.000 2.043 373 F HA -0.251 4.276 4.527 -0.000 0.000 0.297 373 F C 2.062 177.993 175.800 0.219 0.000 1.121 373 F CA 1.385 59.568 58.000 0.304 0.000 1.199 373 F CB -0.543 38.598 39.000 0.235 0.000 0.968 373 F HN -0.072 nan 8.300 nan 0.000 0.478 374 I N 0.083 120.746 120.570 0.156 0.000 2.185 374 I HA -0.384 3.786 4.170 -0.000 0.000 0.246 374 I C 2.453 178.531 176.117 -0.066 0.000 1.088 374 I CA 1.802 63.113 61.300 0.018 0.000 1.347 374 I CB -0.630 37.378 38.000 0.013 0.000 1.041 374 I HN 0.221 nan 8.210 nan 0.000 0.415 375 I N -0.213 120.293 120.570 -0.106 0.000 2.394 375 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 375 I C 2.423 178.453 176.117 -0.144 0.000 1.136 375 I CA 0.759 61.969 61.300 -0.151 0.000 1.425 375 I CB -0.187 37.688 38.000 -0.209 0.000 1.079 375 I HN 0.241 nan 8.210 nan 0.000 0.425 376 L N 0.357 121.484 121.223 -0.161 0.000 2.046 376 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 376 L C 1.547 178.119 176.870 -0.497 0.000 1.077 376 L CA 2.021 56.662 54.840 -0.332 0.000 0.747 376 L CB -0.627 41.182 42.059 -0.415 0.000 0.896 376 L HN 0.077 nan 8.230 nan 0.000 0.432 377 F N -0.773 119.017 119.950 -0.267 0.000 2.645 377 F HA 0.212 4.739 4.527 -0.000 0.000 0.300 377 F C 1.262 176.975 175.800 -0.145 0.000 1.115 377 F CA -0.039 57.829 58.000 -0.221 0.000 1.355 377 F CB -0.612 38.184 39.000 -0.340 0.000 1.026 377 F HN 0.109 nan 8.300 nan 0.000 0.536 378 S N 1.332 117.017 115.700 -0.024 0.000 3.729 378 S HA 0.550 5.020 4.470 -0.000 0.000 0.235 378 S C -0.655 173.920 174.600 -0.042 0.000 1.367 378 S CA -0.418 57.765 58.200 -0.028 0.000 0.907 378 S CB 0.038 63.197 63.200 -0.068 0.000 1.471 378 S HN 0.199 nan 8.310 nan 0.000 0.476 379 L N 1.163 122.382 121.223 -0.007 0.000 2.415 379 L HA 0.604 4.944 4.340 -0.000 0.000 0.256 379 L C -1.038 175.857 176.870 0.041 0.000 1.010 379 L CA -0.443 54.384 54.840 -0.021 0.000 0.826 379 L CB 1.995 44.035 42.059 -0.032 0.000 1.405 379 L HN 0.453 nan 8.230 nan 0.000 0.410 380 D N 1.855 122.309 120.400 0.090 0.000 2.389 380 D HA 0.141 4.781 4.640 -0.000 0.000 0.247 380 D C 1.178 177.591 176.300 0.188 0.000 1.128 380 D CA 0.084 54.196 54.000 0.187 0.000 0.884 380 D CB 1.119 42.141 40.800 0.370 0.000 1.194 380 D HN 0.637 nan 8.370 nan 0.000 0.441 381 L N 3.560 124.809 121.223 0.044 0.000 2.362 381 L HA -0.163 4.177 4.340 -0.000 0.000 0.219 381 L C 2.153 178.925 176.870 -0.165 0.000 1.134 381 L CA 0.846 55.618 54.840 -0.113 0.000 0.807 381 L CB -0.397 41.513 42.059 -0.247 0.000 0.927 381 L HN 0.449 nan 8.230 nan 0.000 0.447 382 K N -0.790 119.579 120.400 -0.052 0.000 2.555 382 K HA -0.066 4.254 4.320 -0.000 0.000 0.193 382 K C 1.022 177.459 176.600 -0.270 0.000 1.032 382 K CA 0.988 57.194 56.287 -0.135 0.000 1.004 382 K CB -0.093 32.283 32.500 -0.207 0.000 0.804 382 K HN 0.160 nan 8.250 nan 0.000 0.496 383 F N 0.873 120.820 119.950 -0.004 0.000 2.706 383 F HA 0.345 4.871 4.527 -0.000 0.000 0.308 383 F C 0.480 176.296 175.800 0.027 0.000 1.095 383 F CA -0.630 57.380 58.000 0.017 0.000 1.244 383 F CB 0.557 39.565 39.000 0.013 0.000 1.063 383 F HN -0.145 nan 8.300 nan 0.000 0.582 384 L N -0.233 121.081 121.223 0.152 0.000 2.332 384 L HA 0.384 4.724 4.340 -0.000 0.000 0.269 384 L C 0.800 177.750 176.870 0.132 0.000 1.016 384 L CA -0.655 54.260 54.840 0.125 0.000 0.809 384 L CB 1.017 43.135 42.059 0.099 0.000 1.280 384 L HN -0.128 nan 8.230 nan 0.000 0.447 385 N N 0.034 118.808 118.700 0.122 0.000 2.349 385 N HA -0.043 4.697 4.740 -0.000 0.000 0.180 385 N C 0.417 176.015 175.510 0.147 0.000 1.024 385 N CA 0.619 53.742 53.050 0.121 0.000 0.869 385 N CB -0.029 38.503 38.487 0.074 0.000 1.022 385 N HN 0.436 nan 8.380 nan 0.000 0.433 386 N N 1.598 120.369 118.700 0.119 0.000 2.739 386 N HA -0.010 4.730 4.740 -0.000 0.000 0.266 386 N C 0.679 176.275 175.510 0.143 0.000 1.168 386 N CA 0.177 53.296 53.050 0.115 0.000 1.055 386 N CB -0.172 38.364 38.487 0.080 0.000 1.393 386 N HN 0.130 nan 8.380 nan 0.000 0.514 387 H N 2.760 121.851 119.070 0.035 0.000 2.650 387 H HA -0.178 4.378 4.556 -0.000 0.000 0.297 387 H C 1.944 177.290 175.328 0.030 0.000 1.038 387 H CA 2.233 58.301 56.048 0.034 0.000 1.103 387 H CB -0.172 29.602 29.762 0.020 0.000 1.451 387 H HN 0.511 nan 8.280 nan 0.000 0.680 388 I N 0.290 120.967 120.570 0.177 0.000 2.185 388 I HA -0.259 3.911 4.170 -0.000 0.000 0.246 388 I C 2.195 178.332 176.117 0.034 0.000 1.088 388 I CA 1.504 62.854 61.300 0.083 0.000 1.347 388 I CB -0.592 37.450 38.000 0.071 0.000 1.041 388 I HN 0.312 nan 8.210 nan 0.000 0.415 389 L N 0.776 122.021 121.223 0.037 0.000 2.042 389 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 389 L C 2.455 179.298 176.870 -0.046 0.000 1.076 389 L CA 1.800 56.644 54.840 0.006 0.000 0.749 389 L CB -0.872 41.205 42.059 0.029 0.000 0.893 389 L HN 0.126 nan 8.230 nan 0.000 0.432 390 V N 0.038 119.941 119.914 -0.018 0.000 2.283 390 V HA -0.262 3.858 4.120 -0.000 0.000 0.243 390 V C 2.610 178.637 176.094 -0.111 0.000 1.039 390 V CA 1.887 64.148 62.300 -0.065 0.000 1.016 390 V CB -0.836 31.042 31.823 0.091 0.000 0.650 390 V HN 0.542 nan 8.190 nan 0.000 0.449 391 K N 0.355 120.726 120.400 -0.048 0.000 2.228 391 K HA -0.314 4.006 4.320 -0.000 0.000 0.205 391 K C 1.709 178.281 176.600 -0.048 0.000 1.045 391 K CA 2.440 58.705 56.287 -0.036 0.000 0.931 391 K CB -0.359 32.134 32.500 -0.012 0.000 0.727 391 K HN 0.556 nan 8.250 nan 0.000 0.458 392 D N -0.170 120.191 120.400 -0.064 0.000 2.137 392 D HA 0.009 4.648 4.640 -0.000 0.000 0.202 392 D C 1.774 178.020 176.300 -0.090 0.000 0.970 392 D CA 1.303 55.269 54.000 -0.056 0.000 0.837 392 D CB 0.037 40.811 40.800 -0.043 0.000 0.981 392 D HN 0.291 nan 8.370 nan 0.000 0.475 393 A N 0.161 122.854 122.820 -0.212 0.000 1.933 393 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 393 A C 2.140 179.603 177.584 -0.203 0.000 1.175 393 A CA 1.582 53.421 52.037 -0.329 0.000 0.628 393 A CB -0.607 17.740 19.000 -1.087 0.000 0.814 393 A HN 0.343 nan 8.150 nan 0.000 0.444 394 Q N -0.530 119.164 119.800 -0.177 0.000 2.016 394 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 394 Q C 1.990 178.005 176.000 0.025 0.000 0.978 394 Q CA 1.632 57.406 55.803 -0.047 0.000 0.833 394 Q CB -0.277 28.451 28.738 -0.016 0.000 0.895 394 Q HN 0.757 nan 8.270 nan 0.000 0.427 395 E N 0.563 120.773 120.200 0.017 0.000 2.153 395 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 395 E C 2.284 178.916 176.600 0.054 0.000 0.988 395 E CA 1.378 57.801 56.400 0.039 0.000 0.811 395 E CB -0.122 29.589 29.700 0.019 0.000 0.746 395 E HN 0.335 nan 8.360 nan 0.000 0.466 396 K N 1.097 121.526 120.400 0.049 0.000 2.002 396 K HA -0.013 4.307 4.320 -0.000 0.000 0.209 396 K C 2.187 178.855 176.600 0.113 0.000 1.048 396 K CA 1.398 57.724 56.287 0.065 0.000 0.930 396 K CB -1.195 31.341 32.500 0.061 0.000 0.714 396 K HN 0.199 nan 8.250 nan 0.000 0.438 397 A N 1.968 124.893 122.820 0.174 0.000 1.883 397 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 397 A C 2.232 179.945 177.584 0.215 0.000 1.186 397 A CA 1.849 54.025 52.037 0.230 0.000 0.624 397 A CB -0.530 18.662 19.000 0.321 0.000 0.822 397 A HN 0.638 nan 8.150 nan 0.000 0.444 398 N N 0.413 119.245 118.700 0.221 0.000 2.120 398 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 398 N C 1.883 177.578 175.510 0.308 0.000 1.024 398 N CA 1.601 54.873 53.050 0.370 0.000 0.852 398 N CB -0.551 38.141 38.487 0.341 0.000 1.003 398 N HN 0.484 nan 8.380 nan 0.000 0.424 399 A N 0.929 123.827 122.820 0.130 0.000 1.969 399 A HA 0.137 4.457 4.320 -0.000 0.000 0.218 399 A C 2.362 179.994 177.584 0.081 0.000 1.169 399 A CA 1.548 53.608 52.037 0.037 0.000 0.635 399 A CB -0.531 18.478 19.000 0.016 0.000 0.810 399 A HN 0.313 nan 8.150 nan 0.000 0.445 400 A N -0.398 122.496 122.820 0.123 0.000 1.898 400 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 400 A C 2.100 179.800 177.584 0.193 0.000 1.181 400 A CA 1.672 53.785 52.037 0.126 0.000 0.620 400 A CB -0.578 18.481 19.000 0.097 0.000 0.819 400 A HN 0.594 nan 8.150 nan 0.000 0.442 401 L N -0.551 120.827 121.223 0.258 0.000 2.027 401 L HA -0.081 4.259 4.340 -0.000 0.000 0.206 401 L C 2.303 179.427 176.870 0.422 0.000 1.074 401 L CA 2.071 57.121 54.840 0.350 0.000 0.745 401 L CB -0.691 41.585 42.059 0.361 0.000 0.898 401 L HN 0.412 nan 8.230 nan 0.000 0.433 402 L N -0.717 120.725 121.223 0.365 0.000 2.042 402 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 402 L C 2.168 179.089 176.870 0.085 0.000 1.076 402 L CA 2.048 56.940 54.840 0.088 0.000 0.749 402 L CB -0.846 40.981 42.059 -0.388 0.000 0.893 402 L HN 0.364 nan 8.230 nan 0.000 0.432 403 D N -1.251 119.205 120.400 0.093 0.000 2.081 403 D HA -0.292 4.348 4.640 -0.000 0.000 0.194 403 D C 1.994 178.374 176.300 0.133 0.000 0.986 403 D CA 2.031 56.080 54.000 0.083 0.000 0.837 403 D CB -0.372 40.484 40.800 0.094 0.000 0.985 403 D HN 0.504 nan 8.370 nan 0.000 0.448 404 Y N 1.419 121.790 120.300 0.119 0.000 2.139 404 Y HA -0.275 4.275 4.550 -0.000 0.000 0.282 404 Y C 2.555 178.545 175.900 0.150 0.000 1.179 404 Y CA 2.144 60.349 58.100 0.175 0.000 1.161 404 Y CB -0.453 38.033 38.460 0.044 0.000 0.970 404 Y HN -0.077 nan 8.280 nan 0.000 0.511 405 T N 0.055 114.719 114.554 0.184 0.000 2.668 405 T HA -0.181 4.168 4.350 -0.000 0.000 0.262 405 T C 2.158 176.893 174.700 0.059 0.000 1.045 405 T CA 2.111 64.314 62.100 0.172 0.000 1.152 405 T CB -0.844 68.228 68.868 0.340 0.000 0.864 405 T HN 0.323 nan 8.240 nan 0.000 0.419 406 L N -0.145 121.104 121.223 0.043 0.000 2.275 406 L HA 0.065 4.405 4.340 -0.000 0.000 0.215 406 L C 2.925 179.736 176.870 -0.099 0.000 1.119 406 L CA 1.996 56.829 54.840 -0.011 0.000 0.790 406 L CB -1.971 40.078 42.059 -0.017 0.000 0.919 406 L HN 0.646 nan 8.230 nan 0.000 0.443 407 C N -1.602 117.602 119.300 -0.160 0.000 2.587 407 C HA -0.027 4.433 4.460 -0.000 0.000 0.282 407 C C 2.876 177.565 174.990 -0.501 0.000 1.277 407 C CA 1.135 59.964 59.018 -0.314 0.000 1.702 407 C CB -0.685 26.859 27.740 -0.326 0.000 2.113 407 C HN 0.777 nan 8.230 nan 0.000 0.490 408 H N -2.387 116.367 119.070 -0.527 0.000 2.482 408 H HA 0.050 4.605 4.556 -0.000 0.000 0.286 408 H C 0.057 175.036 175.328 -0.582 0.000 1.017 408 H CA 1.006 56.648 56.048 -0.677 0.000 1.322 408 H CB -0.074 28.963 29.762 -1.208 0.000 1.426 408 H HN 0.582 nan 8.280 nan 0.000 0.546 409 Y N 2.169 122.331 120.300 -0.230 0.000 2.902 409 Y HA 0.191 4.741 4.550 -0.000 0.000 0.353 409 Y C -1.639 174.058 175.900 -0.338 0.000 1.116 409 Y CA -2.044 55.881 58.100 -0.292 0.000 1.222 409 Y CB 1.125 39.539 38.460 -0.076 0.000 1.302 409 Y HN 0.089 nan 8.280 nan 0.000 0.590 410 P HA -0.052 nan 4.420 nan 0.000 0.253 410 P C -0.030 177.197 177.300 -0.121 0.000 1.281 410 P CA 0.576 63.561 63.100 -0.192 0.000 0.792 410 P CB 0.138 31.736 31.700 -0.171 0.000 1.193 411 H N 0.280 119.400 119.070 0.083 0.000 2.598 411 H HA 0.249 4.804 4.556 -0.000 0.000 0.371 411 H C 1.131 176.486 175.328 0.046 0.000 1.468 411 H CA -0.604 55.476 56.048 0.054 0.000 1.454 411 H CB -0.381 29.409 29.762 0.047 0.000 1.579 411 H HN 0.152 nan 8.280 nan 0.000 0.611 412 C N 0.264 119.665 119.300 0.168 0.000 2.514 412 C HA 0.584 5.043 4.460 -0.000 0.000 0.392 412 C C 1.272 176.314 174.990 0.087 0.000 1.294 412 C CA 0.905 59.980 59.018 0.096 0.000 1.957 412 C CB -1.145 26.635 27.740 0.067 0.000 2.541 412 C HN 0.903 nan 8.230 nan 0.000 0.569 413 G N 3.290 112.134 108.800 0.074 0.000 2.627 413 G HA2 0.361 4.320 3.960 -0.000 0.000 0.680 413 G HA3 0.361 4.320 3.960 -0.000 0.000 0.680 413 G C -0.972 173.979 174.900 0.085 0.000 1.341 413 G CA -0.089 45.053 45.100 0.070 0.000 0.835 413 G HN 1.117 nan 8.290 nan 0.000 0.643 414 D N 0.945 121.398 120.400 0.088 0.000 2.517 414 D HA 0.263 4.903 4.640 -0.000 0.000 0.220 414 D C 1.556 177.944 176.300 0.145 0.000 1.158 414 D CA -0.375 53.697 54.000 0.120 0.000 0.992 414 D CB 0.609 41.482 40.800 0.121 0.000 1.058 414 D HN 0.482 nan 8.370 nan 0.000 0.516 415 K N 2.137 122.630 120.400 0.154 0.000 2.113 415 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 415 K C 1.646 178.353 176.600 0.178 0.000 1.047 415 K CA 1.018 57.400 56.287 0.157 0.000 0.928 415 K CB -0.137 32.481 32.500 0.196 0.000 0.716 415 K HN 0.448 nan 8.250 nan 0.000 0.446 416 F N 1.539 121.549 119.950 0.100 0.000 2.069 416 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 416 F C 2.460 178.300 175.800 0.066 0.000 1.113 416 F CA 1.930 59.984 58.000 0.091 0.000 1.214 416 F CB -0.286 38.761 39.000 0.078 0.000 0.978 416 F HN 0.059 nan 8.300 nan 0.000 0.474 417 Q N 0.384 120.300 119.800 0.194 0.000 2.172 417 Q HA -0.137 4.202 4.340 -0.000 0.000 0.200 417 Q C 2.241 178.231 176.000 -0.015 0.000 0.964 417 Q CA 1.536 57.379 55.803 0.067 0.000 0.855 417 Q CB -0.364 28.480 28.738 0.177 0.000 0.918 417 Q HN 0.601 nan 8.270 nan 0.000 0.444 418 Q N -0.638 119.177 119.800 0.024 0.000 2.046 418 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 418 Q C 1.975 177.964 176.000 -0.017 0.000 0.975 418 Q CA 1.359 57.170 55.803 0.014 0.000 0.836 418 Q CB -0.036 28.726 28.738 0.041 0.000 0.896 418 Q HN 0.391 nan 8.270 nan 0.000 0.428 419 L N 0.265 121.468 121.223 -0.034 0.000 2.046 419 L HA -0.212 4.127 4.340 -0.000 0.000 0.208 419 L C 2.260 179.062 176.870 -0.114 0.000 1.077 419 L CA 0.851 55.665 54.840 -0.045 0.000 0.747 419 L CB -0.403 41.640 42.059 -0.027 0.000 0.896 419 L HN 0.285 nan 8.230 nan 0.000 0.432 420 L N -0.521 120.577 121.223 -0.209 0.000 2.189 420 L HA -0.260 4.080 4.340 -0.000 0.000 0.214 420 L C 2.485 179.279 176.870 -0.126 0.000 1.097 420 L CA 1.152 55.860 54.840 -0.221 0.000 0.764 420 L CB -0.422 41.461 42.059 -0.293 0.000 0.900 420 L HN 0.352 nan 8.230 nan 0.000 0.436 421 L N -1.189 119.985 121.223 -0.083 0.000 2.044 421 L HA -0.221 4.119 4.340 -0.000 0.000 0.205 421 L C 2.734 179.578 176.870 -0.044 0.000 1.075 421 L CA 1.111 55.921 54.840 -0.049 0.000 0.747 421 L CB -0.507 41.538 42.059 -0.024 0.000 0.903 421 L HN 0.397 nan 8.230 nan 0.000 0.435 422 C N -0.029 119.252 119.300 -0.032 0.000 2.403 422 C HA -0.179 4.281 4.460 -0.000 0.000 0.279 422 C C 2.730 177.695 174.990 -0.043 0.000 1.269 422 C CA 0.520 59.533 59.018 -0.009 0.000 1.774 422 C CB -0.949 26.811 27.740 0.034 0.000 1.993 422 C HN 0.441 nan 8.230 nan 0.000 0.496 423 L N 1.040 122.203 121.223 -0.100 0.000 2.141 423 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 423 L C 2.633 179.429 176.870 -0.123 0.000 1.094 423 L CA 1.370 56.113 54.840 -0.162 0.000 0.763 423 L CB -0.564 41.368 42.059 -0.212 0.000 0.908 423 L HN 0.439 nan 8.230 nan 0.000 0.437 424 V N -3.880 115.979 119.914 -0.091 0.000 2.871 424 V HA -0.089 4.031 4.120 -0.000 0.000 0.256 424 V C 2.261 178.319 176.094 -0.061 0.000 1.082 424 V CA 1.107 63.362 62.300 -0.075 0.000 1.105 424 V CB -0.256 31.533 31.823 -0.057 0.000 0.713 424 V HN 0.315 nan 8.190 nan 0.000 0.473 425 E N 0.989 121.160 120.200 -0.048 0.000 2.028 425 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 425 E C 2.291 178.871 176.600 -0.034 0.000 0.984 425 E CA 1.627 58.008 56.400 -0.031 0.000 0.800 425 E CB -0.335 29.359 29.700 -0.010 0.000 0.758 425 E HN 0.516 nan 8.360 nan 0.000 0.448 426 V N 1.420 121.315 119.914 -0.033 0.000 2.278 426 V HA -0.296 3.823 4.120 -0.000 0.000 0.251 426 V C 2.701 178.752 176.094 -0.071 0.000 1.062 426 V CA 2.298 64.581 62.300 -0.028 0.000 1.038 426 V CB -0.532 31.261 31.823 -0.050 0.000 0.646 426 V HN 0.230 nan 8.190 nan 0.000 0.447 427 R N -0.307 120.136 120.500 -0.095 0.000 2.193 427 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 427 R C 2.114 178.357 176.300 -0.095 0.000 1.110 427 R CA 1.340 57.374 56.100 -0.110 0.000 0.988 427 R CB -0.290 29.944 30.300 -0.111 0.000 0.871 427 R HN 0.550 nan 8.270 nan 0.000 0.458 428 A N 0.284 123.061 122.820 -0.072 0.000 1.903 428 A HA -0.013 4.307 4.320 -0.000 0.000 0.213 428 A C 2.002 179.549 177.584 -0.062 0.000 1.185 428 A CA 0.585 52.585 52.037 -0.061 0.000 0.628 428 A CB -0.265 18.708 19.000 -0.045 0.000 0.830 428 A HN 0.300 nan 8.150 nan 0.000 0.446 429 L N -0.154 121.033 121.223 -0.060 0.000 2.017 429 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 429 L C 2.885 179.701 176.870 -0.090 0.000 1.073 429 L CA 1.521 56.324 54.840 -0.062 0.000 0.745 429 L CB -0.397 41.635 42.059 -0.045 0.000 0.894 429 L HN 0.337 nan 8.230 nan 0.000 0.432 430 S N -0.212 115.417 115.700 -0.118 0.000 2.372 430 S HA -0.283 4.187 4.470 -0.000 0.000 0.227 430 S C 1.943 176.433 174.600 -0.184 0.000 1.044 430 S CA 1.880 59.967 58.200 -0.189 0.000 1.050 430 S CB -0.359 62.702 63.200 -0.231 0.000 0.901 430 S HN 0.338 nan 8.310 nan 0.000 0.447 431 M N 0.955 120.473 119.600 -0.137 0.000 2.086 431 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 431 M C 2.565 178.834 176.300 -0.052 0.000 1.067 431 M CA 1.408 56.647 55.300 -0.101 0.000 1.116 431 M CB -0.525 32.026 32.600 -0.081 0.000 1.348 431 M HN 0.320 nan 8.290 nan 0.000 0.407 432 Q N 0.156 119.932 119.800 -0.041 0.000 2.096 432 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 432 Q C 2.243 178.261 176.000 0.031 0.000 0.982 432 Q CA 1.756 57.557 55.803 -0.003 0.000 0.850 432 Q CB -0.274 28.453 28.738 -0.019 0.000 0.901 432 Q HN 0.598 nan 8.270 nan 0.000 0.422 433 A N 1.080 123.887 122.820 -0.020 0.000 2.024 433 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 433 A C 2.207 179.842 177.584 0.085 0.000 1.164 433 A CA 2.098 54.134 52.037 -0.001 0.000 0.643 433 A CB -0.754 18.189 19.000 -0.095 0.000 0.806 433 A HN 0.374 nan 8.150 nan 0.000 0.451 434 K N 0.071 120.484 120.400 0.021 0.000 2.167 434 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 434 K C 1.694 178.398 176.600 0.173 0.000 1.052 434 K CA 1.402 57.731 56.287 0.070 0.000 0.956 434 K CB -0.606 31.876 32.500 -0.029 0.000 0.735 434 K HN 0.729 nan 8.250 nan 0.000 0.451 435 E N -1.308 118.986 120.200 0.156 0.000 2.208 435 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 435 E C 1.850 178.628 176.600 0.297 0.000 0.988 435 E CA 0.902 57.432 56.400 0.217 0.000 0.828 435 E CB -0.185 29.599 29.700 0.138 0.000 0.763 435 E HN 0.717 nan 8.360 nan 0.000 0.478 436 Y N 1.330 121.720 120.300 0.149 0.000 2.130 436 Y HA -0.171 4.379 4.550 -0.000 0.000 0.287 436 Y C 1.909 177.946 175.900 0.228 0.000 1.124 436 Y CA 1.363 59.568 58.100 0.175 0.000 1.118 436 Y CB -0.304 38.223 38.460 0.112 0.000 0.994 436 Y HN -0.096 nan 8.280 nan 0.000 0.497 437 L N -0.705 120.672 121.223 0.256 0.000 2.013 437 L HA -0.297 4.043 4.340 -0.000 0.000 0.212 437 L C 2.409 179.363 176.870 0.139 0.000 1.073 437 L CA 2.021 56.955 54.840 0.157 0.000 0.753 437 L CB -0.972 41.238 42.059 0.251 0.000 0.890 437 L HN 0.361 nan 8.230 nan 0.000 0.432 438 Y N 0.063 120.423 120.300 0.101 0.000 2.274 438 Y HA -0.321 4.229 4.550 -0.000 0.000 0.290 438 Y C 2.767 178.743 175.900 0.127 0.000 1.145 438 Y CA 1.993 60.160 58.100 0.111 0.000 1.203 438 Y CB -0.380 38.137 38.460 0.096 0.000 0.984 438 Y HN 0.282 nan 8.280 nan 0.000 0.533 439 H N 0.032 119.037 119.070 -0.108 0.000 2.326 439 H HA -0.058 4.498 4.556 -0.000 0.000 0.301 439 H C 2.105 177.290 175.328 -0.239 0.000 1.081 439 H CA 1.992 57.921 56.048 -0.198 0.000 1.334 439 H CB -0.040 29.648 29.762 -0.122 0.000 1.385 439 H HN -0.010 nan 8.280 nan 0.000 0.504 440 K N -0.047 120.107 120.400 -0.410 0.000 2.032 440 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 440 K C 2.340 178.784 176.600 -0.260 0.000 1.048 440 K CA 1.764 57.816 56.287 -0.392 0.000 0.927 440 K CB -0.969 31.406 32.500 -0.209 0.000 0.712 440 K HN 0.536 nan 8.250 nan 0.000 0.441 441 H N 1.151 120.077 119.070 -0.239 0.000 2.251 441 H HA -0.072 4.484 4.556 -0.000 0.000 0.294 441 H C 2.118 177.284 175.328 -0.269 0.000 1.078 441 H CA 2.225 58.156 56.048 -0.195 0.000 1.246 441 H CB -0.519 29.158 29.762 -0.142 0.000 1.358 441 H HN 0.043 nan 8.280 nan 0.000 0.488 442 L N -0.419 120.515 121.223 -0.482 0.000 2.089 442 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 442 L C 2.525 179.158 176.870 -0.394 0.000 1.079 442 L CA 1.404 55.956 54.840 -0.481 0.000 0.758 442 L CB -0.703 41.104 42.059 -0.420 0.000 0.891 442 L HN 0.598 nan 8.230 nan 0.000 0.433 443 G N -1.660 106.893 108.800 -0.412 0.000 2.920 443 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.208 443 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.208 443 G C 0.513 175.238 174.900 -0.293 0.000 1.159 443 G CA -0.181 44.706 45.100 -0.354 0.000 0.784 443 G HN 0.478 nan 8.290 nan 0.000 0.535 444 N N -0.252 118.266 118.700 -0.303 0.000 2.671 444 N HA -0.152 4.588 4.740 -0.000 0.000 0.261 444 N C 0.685 176.089 175.510 -0.176 0.000 1.053 444 N CA 1.043 53.957 53.050 -0.227 0.000 0.732 444 N CB -0.517 37.856 38.487 -0.190 0.000 0.887 444 N HN 0.521 nan 8.380 nan 0.000 0.546 445 E N -0.542 119.559 120.200 -0.164 0.000 2.391 445 E HA 0.254 4.604 4.350 -0.000 0.000 0.206 445 E C 0.644 177.273 176.600 0.049 0.000 0.851 445 E CA 0.214 56.510 56.400 -0.173 0.000 1.059 445 E CB 0.171 29.662 29.700 -0.348 0.000 1.065 445 E HN 0.318 nan 8.360 nan 0.000 0.512 446 M N 1.666 121.344 119.600 0.130 0.000 2.240 446 M HA 0.189 4.669 4.480 -0.000 0.000 0.317 446 M C -1.938 174.457 176.300 0.160 0.000 1.087 446 M CA -1.913 53.528 55.300 0.235 0.000 1.176 446 M CB -0.885 31.813 32.600 0.163 0.000 1.439 446 M HN -0.156 nan 8.290 nan 0.000 0.452 447 P HA 0.130 nan 4.420 nan 0.000 0.271 447 P C 0.630 177.972 177.300 0.069 0.000 1.233 447 P CA -0.295 62.862 63.100 0.095 0.000 0.789 447 P CB 0.451 32.194 31.700 0.072 0.000 0.951 448 R N 0.646 121.176 120.500 0.050 0.000 2.061 448 R HA -0.105 4.234 4.340 -0.000 0.000 0.230 448 R C 1.390 177.712 176.300 0.036 0.000 1.140 448 R CA 2.078 58.203 56.100 0.040 0.000 0.940 448 R CB -2.152 28.166 30.300 0.029 0.000 0.839 448 R HN 0.505 nan 8.270 nan 0.000 0.429 449 N N 2.891 121.610 118.700 0.031 0.000 2.362 449 N HA -0.049 4.691 4.740 -0.000 0.000 0.211 449 N C 0.295 175.819 175.510 0.023 0.000 1.170 449 N CA -0.072 52.992 53.050 0.024 0.000 0.828 449 N CB -0.601 37.899 38.487 0.023 0.000 1.034 449 N HN 0.301 nan 8.380 nan 0.000 0.475 450 N N 1.039 119.755 118.700 0.025 0.000 2.440 450 N HA 0.043 4.782 4.740 -0.000 0.000 0.265 450 N C 0.909 176.412 175.510 -0.012 0.000 1.239 450 N CA -0.189 52.872 53.050 0.018 0.000 0.909 450 N CB 0.645 39.150 38.487 0.030 0.000 1.066 450 N HN 0.362 nan 8.380 nan 0.000 0.474 451 L N 4.187 125.407 121.223 -0.005 0.000 2.027 451 L HA -0.199 4.140 4.340 -0.000 0.000 0.206 451 L C 2.281 179.020 176.870 -0.217 0.000 1.074 451 L CA 0.939 55.755 54.840 -0.040 0.000 0.745 451 L CB -0.260 41.859 42.059 0.100 0.000 0.898 451 L HN 0.630 nan 8.230 nan 0.000 0.433 452 L N -0.489 120.611 121.223 -0.205 0.000 2.021 452 L HA -0.292 4.048 4.340 -0.000 0.000 0.215 452 L C 2.573 179.268 176.870 -0.293 0.000 1.074 452 L CA 1.189 55.840 54.840 -0.315 0.000 0.760 452 L CB -0.745 41.319 42.059 0.007 0.000 0.889 452 L HN 0.284 nan 8.230 nan 0.000 0.433 453 I N 0.049 120.546 120.570 -0.122 0.000 2.454 453 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 453 I C 2.413 178.428 176.117 -0.169 0.000 1.156 453 I CA 1.269 62.511 61.300 -0.096 0.000 1.433 453 I CB -1.071 36.912 38.000 -0.028 0.000 1.082 453 I HN 0.326 nan 8.210 nan 0.000 0.432 454 E N -0.383 119.696 120.200 -0.201 0.000 2.208 454 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 454 E C 2.164 178.582 176.600 -0.303 0.000 0.988 454 E CA 0.761 57.044 56.400 -0.196 0.000 0.828 454 E CB 0.127 29.740 29.700 -0.144 0.000 0.763 454 E HN 0.287 nan 8.360 nan 0.000 0.478 455 M N -0.322 118.941 119.600 -0.561 0.000 2.394 455 M HA -0.001 4.479 4.480 -0.000 0.000 0.266 455 M C 2.174 178.206 176.300 -0.446 0.000 1.098 455 M CA 0.623 55.413 55.300 -0.851 0.000 1.149 455 M CB -0.543 30.785 32.600 -2.121 0.000 1.369 455 M HN 0.162 nan 8.290 nan 0.000 0.450 456 L N 0.942 122.022 121.223 -0.239 0.000 2.191 456 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 456 L C 0.661 177.526 176.870 -0.009 0.000 1.103 456 L CA 1.433 56.320 54.840 0.078 0.000 0.769 456 L CB -0.105 42.015 42.059 0.102 0.000 0.908 456 L HN 0.299 nan 8.230 nan 0.000 0.438 457 Q N 0.129 119.878 119.800 -0.086 0.000 2.569 457 Q HA 0.635 4.975 4.340 -0.000 0.000 0.226 457 Q C -0.483 175.482 176.000 -0.058 0.000 1.136 457 Q CA 0.223 55.983 55.803 -0.073 0.000 0.947 457 Q CB 0.915 29.599 28.738 -0.089 0.000 1.218 457 Q HN 0.406 nan 8.270 nan 0.000 0.547 458 A N 0.000 122.801 122.820 -0.032 0.000 2.254 458 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 458 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 458 A CB 0.000 18.982 19.000 -0.029 0.000 0.831 458 A HN 0.000 nan 8.150 nan 0.000 0.486