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 3my0_1_J DATA FIRST_RESID 200 DATA SEQUENCE RQVALVECVG KGRYGEVWRG LWHGESVAVK IFSSRDEQSW FRETEIYNTV DATA SEQUENCE LLRHDNILGF IASDMXXXXX XXQLWLITHY HEHGSLYDFL QRQTLEPHLA DATA SEQUENCE LRLAVSAACG LAHLHVEXXX XXXXPAIAHR DFKSRNVLVK SNLQCCIADL DATA SEQUENCE GLAVXXXXXX XXXXXXXXXX XXXXRYMAPE VLDEQIRTDC FESYKWTDIW DATA SEQUENCE AFGLVLWEIA RRTIVXXXVE DYRPPFYDVV PXXXXXEDMK KVVCVDQQTP DATA SEQUENCE TIPNRLAADP VLSGLAQMMR ECWYPNPSAR LTALRIKKTL QKIS 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 200 R HA 0.000 nan 4.340 nan 0.000 0.208 200 R C 0.000 176.317 176.300 0.028 0.000 0.893 200 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 200 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 201 Q N 0.493 120.324 119.800 0.052 0.000 2.331 201 Q HA 0.552 4.892 4.340 0.000 0.000 0.203 201 Q C 1.301 177.364 176.000 0.105 0.000 0.944 201 Q CA 1.202 57.052 55.803 0.078 0.000 0.892 201 Q CB -0.198 28.616 28.738 0.128 0.000 0.983 201 Q HN 0.839 nan 8.270 nan 0.000 0.482 202 V N 1.748 121.732 119.914 0.116 0.000 2.540 202 V HA 0.484 4.604 4.120 0.000 0.000 0.297 202 V C 0.515 176.683 176.094 0.124 0.000 1.024 202 V CA -0.314 62.065 62.300 0.131 0.000 1.105 202 V CB 0.261 32.146 31.823 0.103 0.000 0.938 202 V HN 0.551 nan 8.190 nan 0.000 0.482 203 A N 6.288 129.155 122.820 0.078 0.000 2.292 203 A HA 0.734 5.054 4.320 0.000 0.000 0.319 203 A C -0.451 177.138 177.584 0.008 0.000 1.206 203 A CA -0.642 51.424 52.037 0.048 0.000 0.835 203 A CB 0.495 19.509 19.000 0.024 0.000 1.164 203 A HN 0.841 nan 8.150 nan 0.000 0.505 204 L N 3.511 124.734 121.223 0.000 0.000 2.290 204 L HA 0.297 4.637 4.340 0.000 0.000 0.284 204 L C 0.622 177.463 176.870 -0.048 0.000 1.078 204 L CA -0.383 54.424 54.840 -0.056 0.000 0.815 204 L CB 1.481 43.501 42.059 -0.065 0.000 1.162 204 L HN 0.638 nan 8.230 nan 0.000 0.435 205 V N 1.302 121.171 119.914 -0.075 0.000 2.854 205 V HA 0.220 4.340 4.120 0.000 0.000 0.236 205 V C 0.658 176.717 176.094 -0.057 0.000 1.157 205 V CA 1.001 63.264 62.300 -0.062 0.000 1.187 205 V CB 0.535 32.311 31.823 -0.077 0.000 0.949 205 V HN 0.792 nan 8.190 nan 0.000 0.488 206 E N -0.964 119.191 120.200 -0.077 0.000 2.290 206 E HA 0.497 4.847 4.350 0.000 0.000 0.274 206 E C -0.983 175.591 176.600 -0.044 0.000 0.889 206 E CA -0.203 56.168 56.400 -0.049 0.000 0.760 206 E CB 1.118 30.795 29.700 -0.039 0.000 1.206 206 E HN 0.307 nan 8.360 nan 0.000 0.419 207 C N 3.613 122.899 119.300 -0.022 0.000 2.442 207 C HA 0.533 4.993 4.460 0.000 0.000 0.362 207 C C 1.470 176.474 174.990 0.024 0.000 1.242 207 C CA 0.443 59.455 59.018 -0.010 0.000 1.741 207 C CB -1.314 26.418 27.740 -0.014 0.000 2.378 207 C HN 1.098 nan 8.230 nan 0.000 0.549 208 V N 4.209 124.155 119.914 0.052 0.000 3.578 208 V HA 0.581 4.701 4.120 0.000 0.000 0.290 208 V C 0.739 176.890 176.094 0.095 0.000 1.376 208 V CA 0.690 63.045 62.300 0.093 0.000 1.083 208 V CB -0.494 31.427 31.823 0.164 0.000 0.911 208 V HN 1.075 nan 8.190 nan 0.000 0.433 209 G N -0.747 108.103 108.800 0.084 0.000 2.702 209 G HA2 0.728 4.688 3.960 0.000 0.000 0.296 209 G HA3 0.728 4.688 3.960 0.000 0.000 0.296 209 G C -1.272 173.673 174.900 0.075 0.000 1.463 209 G CA 0.036 45.205 45.100 0.115 0.000 0.890 209 G HN 0.673 nan 8.290 nan 0.000 0.534 210 K N -0.703 119.708 120.400 0.019 0.000 2.542 210 K HA 1.010 5.330 4.320 0.000 0.000 0.259 210 K C -0.014 176.406 176.600 -0.299 0.000 0.932 210 K CA 0.078 56.273 56.287 -0.153 0.000 0.820 210 K CB 1.764 34.207 32.500 -0.094 0.000 1.345 210 K HN 2.511 nan 8.250 nan 0.000 0.432 211 G N -1.139 107.299 108.800 -0.605 0.000 2.427 211 G HA2 0.558 4.518 3.960 0.000 0.000 0.306 211 G HA3 0.558 4.518 3.960 0.000 0.000 0.306 211 G C 0.675 175.251 174.900 -0.540 0.000 1.280 211 G CA 0.967 45.718 45.100 -0.582 0.000 0.837 211 G HN 1.341 nan 8.290 nan 0.000 0.482 212 R N -1.242 119.074 120.500 -0.306 0.000 2.189 212 R HA 0.077 4.417 4.340 0.000 0.000 0.218 212 R C 2.224 178.472 176.300 -0.088 0.000 1.074 212 R CA 2.514 58.535 56.100 -0.132 0.000 0.991 212 R CB -1.663 28.631 30.300 -0.010 0.000 0.883 212 R HN 1.134 nan 8.270 nan 0.000 0.457 213 Y N -2.062 118.240 120.300 0.004 0.000 2.439 213 Y HA 0.350 4.900 4.550 0.000 0.000 0.292 213 Y C 1.245 177.109 175.900 -0.061 0.000 1.130 213 Y CA -0.134 57.961 58.100 -0.009 0.000 1.254 213 Y CB -0.207 38.218 38.460 -0.057 0.000 1.000 213 Y HN 0.516 nan 8.280 nan 0.000 0.554 214 G N -0.156 108.421 108.800 -0.372 0.000 2.204 214 G HA2 0.028 3.988 3.960 0.000 0.000 0.153 214 G HA3 0.028 3.988 3.960 0.000 0.000 0.153 214 G C -1.348 173.359 174.900 -0.322 0.000 1.295 214 G CA -0.375 44.602 45.100 -0.205 0.000 1.257 214 G HN 0.316 nan 8.290 nan 0.000 0.495 215 E N -1.198 118.948 120.200 -0.091 0.000 2.356 215 E HA 0.575 4.925 4.350 0.000 0.000 0.275 215 E C -1.356 175.267 176.600 0.038 0.000 0.904 215 E CA -0.818 55.564 56.400 -0.030 0.000 0.757 215 E CB 3.166 32.826 29.700 -0.067 0.000 1.232 215 E HN 0.432 nan 8.360 nan 0.000 0.442 216 V N 1.196 121.158 119.914 0.081 0.000 2.495 216 V HA 0.685 4.805 4.120 0.000 0.000 0.298 216 V C -0.217 175.873 176.094 -0.006 0.000 1.031 216 V CA -0.400 61.914 62.300 0.022 0.000 0.871 216 V CB 1.099 32.957 31.823 0.058 0.000 0.988 216 V HN 0.763 nan 8.190 nan 0.000 0.432 217 W N 1.964 123.222 121.300 -0.070 0.000 2.761 217 W HA 0.847 5.507 4.660 0.000 0.000 0.340 217 W C -0.008 176.444 176.519 -0.112 0.000 1.072 217 W CA -1.033 56.256 57.345 -0.095 0.000 1.215 217 W CB 0.982 30.339 29.460 -0.172 0.000 1.420 217 W HN 0.893 nan 8.180 nan 0.000 0.519 218 R N 1.259 121.656 120.500 -0.172 0.000 2.265 218 R HA 0.744 5.084 4.340 0.000 0.000 0.314 218 R C 0.231 176.352 176.300 -0.299 0.000 1.053 218 R CA 0.056 55.900 56.100 -0.426 0.000 0.931 218 R CB 0.820 30.747 30.300 -0.621 0.000 1.024 218 R HN 2.324 nan 8.270 nan 0.000 0.457 219 G N -0.959 107.676 108.800 -0.276 0.000 2.519 219 G HA2 0.767 4.727 3.960 0.000 0.000 0.307 219 G HA3 0.767 4.727 3.960 0.000 0.000 0.307 219 G C -0.909 173.939 174.900 -0.087 0.000 1.266 219 G CA 0.082 45.094 45.100 -0.147 0.000 0.970 219 G HN 1.506 nan 8.290 nan 0.000 0.481 220 L N 0.477 121.687 121.223 -0.021 0.000 2.296 220 L HA 0.859 5.199 4.340 0.000 0.000 0.286 220 L C -1.058 175.894 176.870 0.138 0.000 1.023 220 L CA -0.998 53.858 54.840 0.028 0.000 0.812 220 L CB 0.840 42.894 42.059 -0.008 0.000 1.223 220 L HN 0.884 nan 8.230 nan 0.000 0.421 221 W N 3.796 125.065 121.300 -0.053 0.000 2.587 221 W HA 0.658 5.318 4.660 0.000 0.000 0.324 221 W C 0.265 176.794 176.519 0.016 0.000 1.008 221 W CA -0.740 56.574 57.345 -0.052 0.000 1.265 221 W CB 0.330 29.781 29.460 -0.014 0.000 1.328 221 W HN 0.896 nan 8.180 nan 0.000 0.432 222 H N 4.424 123.321 119.070 -0.288 0.000 2.506 222 H HA -0.191 4.365 4.556 0.000 0.000 0.323 222 H C 1.466 176.624 175.328 -0.283 0.000 1.076 222 H CA 2.155 57.981 56.048 -0.371 0.000 1.108 222 H CB -1.055 28.319 29.762 -0.646 0.000 1.569 222 H HN 1.280 nan 8.280 nan 0.000 0.399 223 G N -0.087 108.674 108.800 -0.066 0.000 2.417 223 G HA2 -0.332 3.628 3.960 0.000 0.000 0.233 223 G HA3 -0.332 3.628 3.960 0.000 0.000 0.233 223 G C 0.380 175.251 174.900 -0.048 0.000 1.103 223 G CA 0.715 45.783 45.100 -0.053 0.000 0.647 223 G HN 0.541 nan 8.290 nan 0.000 0.512 224 E N 0.836 120.999 120.200 -0.062 0.000 2.314 224 E HA 0.631 4.981 4.350 0.000 0.000 0.262 224 E C -0.060 176.567 176.600 0.044 0.000 1.093 224 E CA -0.009 56.383 56.400 -0.014 0.000 0.908 224 E CB 1.125 30.812 29.700 -0.022 0.000 1.091 224 E HN 0.185 nan 8.360 nan 0.000 0.425 225 S N 0.676 116.402 115.700 0.042 0.000 2.508 225 S HA 0.457 4.927 4.470 0.000 0.000 0.284 225 S C -0.638 174.010 174.600 0.080 0.000 1.192 225 S CA -0.830 57.373 58.200 0.005 0.000 1.070 225 S CB 0.793 63.979 63.200 -0.023 0.000 1.004 225 S HN 0.376 nan 8.310 nan 0.000 0.493 226 V N 0.146 120.076 119.914 0.027 0.000 3.040 226 V HA 0.999 5.119 4.120 0.000 0.000 0.312 226 V C -0.289 175.807 176.094 0.004 0.000 1.115 226 V CA -1.386 60.961 62.300 0.078 0.000 0.998 226 V CB 1.413 33.284 31.823 0.080 0.000 1.042 226 V HN 0.881 nan 8.190 nan 0.000 0.433 227 A N 2.383 125.259 122.820 0.094 0.000 2.290 227 A HA 0.799 5.119 4.320 0.000 0.000 0.310 227 A C -0.429 177.135 177.584 -0.033 0.000 1.202 227 A CA -0.566 51.527 52.037 0.094 0.000 0.837 227 A CB 1.076 20.182 19.000 0.176 0.000 1.139 227 A HN 1.430 nan 8.150 nan 0.000 0.509 228 V N 3.688 123.534 119.914 -0.113 0.000 2.349 228 V HA 0.269 4.389 4.120 0.000 0.000 0.284 228 V C 0.191 176.149 176.094 -0.227 0.000 1.014 228 V CA -0.587 61.575 62.300 -0.229 0.000 0.826 228 V CB 1.124 32.663 31.823 -0.473 0.000 1.009 228 V HN 0.902 nan 8.190 nan 0.000 0.431 229 K N 5.708 126.043 120.400 -0.109 0.000 2.284 229 K HA 0.501 4.821 4.320 0.000 0.000 0.287 229 K C -0.645 175.905 176.600 -0.083 0.000 1.081 229 K CA -0.399 55.819 56.287 -0.114 0.000 0.910 229 K CB 0.487 32.913 32.500 -0.124 0.000 1.088 229 K HN 0.630 nan 8.250 nan 0.000 0.478 230 I N 5.861 126.337 120.570 -0.158 0.000 2.312 230 I HA 0.168 4.339 4.170 0.000 0.000 0.291 230 I C -0.175 175.990 176.117 0.080 0.000 1.031 230 I CA -0.624 60.665 61.300 -0.018 0.000 1.293 230 I CB 0.411 38.351 38.000 -0.100 0.000 1.403 230 I HN 0.441 nan 8.210 nan 0.000 0.484 231 F N 3.996 124.024 119.950 0.130 0.000 2.389 231 F HA 0.212 4.739 4.527 0.000 0.000 0.337 231 F C 1.255 177.102 175.800 0.078 0.000 1.112 231 F CA -0.194 57.891 58.000 0.142 0.000 1.192 231 F CB 1.160 40.264 39.000 0.173 0.000 1.185 231 F HN 0.481 nan 8.300 nan 0.000 0.552 232 S N 0.541 116.380 115.700 0.232 0.000 2.617 232 S HA 0.141 4.611 4.470 0.000 0.000 0.269 232 S C 0.904 175.589 174.600 0.142 0.000 1.292 232 S CA -0.667 57.611 58.200 0.129 0.000 1.010 232 S CB 1.416 64.654 63.200 0.064 0.000 0.944 232 S HN 0.613 nan 8.310 nan 0.000 0.536 233 S N 1.330 117.078 115.700 0.079 0.000 2.400 233 S HA -0.092 4.378 4.470 0.000 0.000 0.232 233 S C 2.467 177.108 174.600 0.068 0.000 1.025 233 S CA 1.426 59.659 58.200 0.055 0.000 0.993 233 S CB -0.764 62.452 63.200 0.027 0.000 0.808 233 S HN 0.892 nan 8.310 nan 0.000 0.478 234 R N 0.828 121.373 120.500 0.076 0.000 2.316 234 R HA 0.080 4.420 4.340 0.000 0.000 0.202 234 R C 1.190 177.562 176.300 0.121 0.000 1.029 234 R CA 1.436 57.584 56.100 0.080 0.000 1.018 234 R CB -0.676 29.663 30.300 0.065 0.000 0.888 234 R HN 0.332 nan 8.270 nan 0.000 0.471 235 D N -1.098 119.409 120.400 0.178 0.000 2.599 235 D HA 0.116 4.756 4.640 0.000 0.000 0.249 235 D C 0.783 177.255 176.300 0.287 0.000 1.313 235 D CA -0.190 53.968 54.000 0.263 0.000 0.815 235 D CB 0.171 41.191 40.800 0.367 0.000 1.077 235 D HN 0.567 nan 8.370 nan 0.000 0.492 236 E N -0.311 119.996 120.200 0.178 0.000 2.171 236 E HA -0.265 4.085 4.350 0.000 0.000 0.197 236 E C 2.077 178.790 176.600 0.189 0.000 0.997 236 E CA 1.571 58.046 56.400 0.126 0.000 0.810 236 E CB 0.098 29.826 29.700 0.047 0.000 0.738 236 E HN 0.476 nan 8.360 nan 0.000 0.467 237 Q N 0.446 120.343 119.800 0.162 0.000 2.297 237 Q HA -0.067 4.273 4.340 0.000 0.000 0.204 237 Q C 2.072 178.185 176.000 0.189 0.000 0.962 237 Q CA 1.453 57.362 55.803 0.176 0.000 0.879 237 Q CB -0.471 28.334 28.738 0.113 0.000 0.947 237 Q HN 0.137 nan 8.270 nan 0.000 0.462 238 S N -0.725 115.084 115.700 0.182 0.000 2.368 238 S HA -0.089 4.381 4.470 0.000 0.000 0.224 238 S C 1.563 176.180 174.600 0.028 0.000 1.029 238 S CA 0.904 59.210 58.200 0.176 0.000 0.988 238 S CB -0.465 62.950 63.200 0.357 0.000 0.838 238 S HN 0.878 nan 8.310 nan 0.000 0.462 239 W N 1.500 122.497 121.300 -0.506 0.000 2.338 239 W HA -0.181 4.479 4.660 0.000 0.000 0.304 239 W C 1.773 178.150 176.519 -0.238 0.000 1.212 239 W CA 1.175 58.013 57.345 -0.846 0.000 1.264 239 W CB -0.506 28.264 29.460 -1.151 0.000 1.142 239 W HN 0.270 nan 8.180 nan 0.000 0.512 240 F N 1.681 121.546 119.950 -0.140 0.000 2.113 240 F HA -0.136 4.391 4.527 0.000 0.000 0.297 240 F C 2.667 178.274 175.800 -0.323 0.000 1.103 240 F CA 2.477 60.301 58.000 -0.294 0.000 1.248 240 F CB -0.946 38.061 39.000 0.012 0.000 0.999 240 F HN -0.160 nan 8.300 nan 0.000 0.475 241 R N 0.730 121.137 120.500 -0.156 0.000 2.081 241 R HA -0.191 4.149 4.340 0.000 0.000 0.235 241 R C 2.244 178.342 176.300 -0.337 0.000 1.131 241 R CA 2.145 58.101 56.100 -0.240 0.000 0.960 241 R CB -0.773 29.475 30.300 -0.086 0.000 0.856 241 R HN 0.471 nan 8.270 nan 0.000 0.436 242 E N -1.331 118.700 120.200 -0.282 0.000 2.106 242 E HA -0.119 4.231 4.350 0.000 0.000 0.192 242 E C 1.389 177.797 176.600 -0.321 0.000 0.984 242 E CA 1.626 57.879 56.400 -0.245 0.000 0.806 242 E CB 0.066 29.758 29.700 -0.013 0.000 0.750 242 E HN 0.384 nan 8.360 nan 0.000 0.458 243 T N 0.227 114.465 114.554 -0.527 0.000 2.777 243 T HA -0.169 4.181 4.350 0.000 0.000 0.266 243 T C 1.974 176.343 174.700 -0.552 0.000 1.040 243 T CA 1.637 63.378 62.100 -0.598 0.000 1.141 243 T CB -0.404 67.879 68.868 -0.975 0.000 0.868 243 T HN 0.453 nan 8.240 nan 0.000 0.444 244 E N 1.403 121.222 120.200 -0.634 0.000 2.023 244 E HA -0.103 4.247 4.350 0.000 0.000 0.196 244 E C 2.049 178.407 176.600 -0.403 0.000 1.003 244 E CA 1.474 57.550 56.400 -0.540 0.000 0.809 244 E CB -1.009 28.321 29.700 -0.616 0.000 0.755 244 E HN 0.629 nan 8.360 nan 0.000 0.449 245 I N -0.864 119.460 120.570 -0.409 0.000 2.226 245 I HA -0.222 3.948 4.170 0.000 0.000 0.245 245 I C 2.662 178.543 176.117 -0.394 0.000 1.100 245 I CA 1.509 62.579 61.300 -0.384 0.000 1.374 245 I CB -0.250 37.489 38.000 -0.436 0.000 1.057 245 I HN 0.299 nan 8.210 nan 0.000 0.413 246 Y N 1.057 121.059 120.300 -0.497 0.000 2.293 246 Y HA -0.202 4.349 4.550 0.000 0.000 0.291 246 Y C 2.815 178.341 175.900 -0.623 0.000 1.137 246 Y CA 1.548 59.229 58.100 -0.698 0.000 1.202 246 Y CB -1.274 36.344 38.460 -1.404 0.000 0.990 246 Y HN 0.329 nan 8.280 nan 0.000 0.537 247 N N -1.454 117.026 118.700 -0.366 0.000 2.446 247 N HA -0.047 4.693 4.740 0.000 0.000 0.179 247 N C 1.712 177.142 175.510 -0.134 0.000 1.054 247 N CA 1.556 54.485 53.050 -0.201 0.000 0.905 247 N CB -0.592 37.790 38.487 -0.175 0.000 0.973 247 N HN 0.270 nan 8.380 nan 0.000 0.448 248 T N -0.921 113.534 114.554 -0.165 0.000 2.999 248 T HA 0.309 4.659 4.350 0.000 0.000 0.247 248 T C 0.163 174.799 174.700 -0.107 0.000 1.012 248 T CA 0.192 62.212 62.100 -0.133 0.000 1.048 248 T CB 0.445 69.212 68.868 -0.167 0.000 1.020 248 T HN 0.214 nan 8.240 nan 0.000 0.478 249 V N 2.692 122.535 119.914 -0.118 0.000 2.417 249 V HA 0.623 4.743 4.120 0.000 0.000 0.291 249 V C 0.282 176.355 176.094 -0.035 0.000 1.024 249 V CA -1.200 61.045 62.300 -0.091 0.000 0.861 249 V CB 0.922 32.667 31.823 -0.130 0.000 0.985 249 V HN 0.423 nan 8.190 nan 0.000 0.436 250 L N 4.799 126.019 121.223 -0.004 0.000 2.536 250 L HA 0.672 5.012 4.340 0.000 0.000 0.282 250 L C 0.964 177.890 176.870 0.093 0.000 1.147 250 L CA 0.979 55.847 54.840 0.046 0.000 0.936 250 L CB -0.699 41.387 42.059 0.045 0.000 1.279 250 L HN 1.032 nan 8.230 nan 0.000 0.461 251 L N 2.363 123.666 121.223 0.134 0.000 2.781 251 L HA 0.494 4.834 4.340 0.000 0.000 0.245 251 L C 1.525 178.579 176.870 0.306 0.000 1.118 251 L CA 0.396 55.367 54.840 0.219 0.000 0.918 251 L CB -0.746 41.387 42.059 0.124 0.000 1.246 251 L HN 0.998 nan 8.230 nan 0.000 0.526 252 R N 1.297 121.931 120.500 0.223 0.000 2.500 252 R HA 0.157 4.497 4.340 0.000 0.000 0.281 252 R C -0.254 176.136 176.300 0.151 0.000 0.953 252 R CA 0.913 57.123 56.100 0.184 0.000 1.108 252 R CB -0.516 29.863 30.300 0.131 0.000 0.901 252 R HN 0.670 nan 8.270 nan 0.000 0.410 253 H N 2.655 121.730 119.070 0.008 0.000 3.121 253 H HA 0.071 4.627 4.556 0.000 0.000 0.337 253 H C -0.422 174.892 175.328 -0.022 0.000 1.198 253 H CA -0.547 55.425 56.048 -0.125 0.000 1.274 253 H CB 1.549 31.037 29.762 -0.458 0.000 1.954 253 H HN 0.811 nan 8.280 nan 0.000 0.531 254 D N 2.069 122.410 120.400 -0.099 0.000 2.190 254 D HA -0.154 4.486 4.640 0.000 0.000 0.200 254 D C 0.204 176.622 176.300 0.196 0.000 0.992 254 D CA 1.415 55.452 54.000 0.062 0.000 0.854 254 D CB 0.263 41.044 40.800 -0.032 0.000 0.936 254 D HN 0.483 nan 8.370 nan 0.000 0.462 255 N N -0.375 118.551 118.700 0.377 0.000 2.320 255 N HA 0.262 5.002 4.740 0.000 0.000 0.237 255 N C -0.393 175.208 175.510 0.151 0.000 1.129 255 N CA -0.022 53.140 53.050 0.187 0.000 0.854 255 N CB 1.012 39.573 38.487 0.122 0.000 1.083 255 N HN 0.089 nan 8.380 nan 0.000 0.504 256 I N 0.755 121.444 120.570 0.198 0.000 2.619 256 I HA 0.196 4.366 4.170 0.000 0.000 0.292 256 I C -0.886 175.378 176.117 0.246 0.000 1.100 256 I CA -1.207 60.223 61.300 0.218 0.000 1.043 256 I CB 2.313 40.458 38.000 0.242 0.000 1.239 256 I HN -0.064 nan 8.210 nan 0.000 0.420 257 L N 5.487 126.867 121.223 0.262 0.000 2.559 257 L HA 0.292 4.632 4.340 0.000 0.000 0.274 257 L C 0.704 177.689 176.870 0.192 0.000 1.205 257 L CA 0.544 55.542 54.840 0.263 0.000 0.907 257 L CB 0.357 42.569 42.059 0.254 0.000 1.153 257 L HN 0.679 nan 8.230 nan 0.000 0.490 258 G N 4.940 113.768 108.800 0.048 0.000 2.378 258 G HA2 0.180 4.141 3.960 0.000 0.000 0.255 258 G HA3 0.180 4.141 3.960 0.000 0.000 0.255 258 G C -0.792 173.846 174.900 -0.438 0.000 1.270 258 G CA -0.453 44.468 45.100 -0.299 0.000 0.876 258 G HN 0.658 nan 8.290 nan 0.000 0.521 259 F N 2.948 122.579 119.950 -0.532 0.000 2.394 259 F HA 0.552 5.079 4.527 0.000 0.000 0.340 259 F C 0.812 176.374 175.800 -0.397 0.000 1.105 259 F CA -0.885 56.728 58.000 -0.645 0.000 1.124 259 F CB 1.078 39.526 39.000 -0.921 0.000 1.145 259 F HN 0.310 nan 8.300 nan 0.000 0.505 260 I N 3.591 123.525 120.570 -1.061 0.000 3.366 260 I HA 0.418 4.588 4.170 0.000 0.000 0.267 260 I C 0.395 175.852 176.117 -1.100 0.000 1.149 260 I CA 0.093 60.899 61.300 -0.824 0.000 1.436 260 I CB 0.334 38.010 38.000 -0.541 0.000 1.379 260 I HN 0.647 nan 8.210 nan 0.000 0.460 261 A N -0.226 121.833 122.820 -1.268 0.000 2.599 261 A HA 0.717 5.037 4.320 0.000 0.000 0.290 261 A C -1.168 176.219 177.584 -0.329 0.000 1.101 261 A CA -0.335 51.250 52.037 -0.754 0.000 0.674 261 A CB 1.786 20.559 19.000 -0.378 0.000 1.277 261 A HN -0.040 nan 8.150 nan 0.000 0.419 262 S N -0.313 115.439 115.700 0.087 0.000 2.575 262 S HA 0.673 5.143 4.470 0.000 0.000 0.278 262 S C -1.739 173.054 174.600 0.321 0.000 1.139 262 S CA -0.282 58.111 58.200 0.322 0.000 0.954 262 S CB 1.485 64.870 63.200 0.308 0.000 1.054 262 S HN 0.951 nan 8.310 nan 0.000 0.483 263 D N 2.681 123.342 120.400 0.435 0.000 2.596 263 D HA 0.560 5.201 4.640 0.000 0.000 0.234 263 D C -0.711 175.679 176.300 0.149 0.000 1.181 263 D CA -0.486 53.656 54.000 0.236 0.000 0.856 263 D CB 1.811 42.639 40.800 0.046 0.000 1.498 263 D HN 0.562 nan 8.370 nan 0.000 0.446 273 L N -0.129 121.026 121.223 -0.114 0.000 2.409 273 L HA 0.866 5.206 4.340 0.000 0.000 0.272 273 L C -1.793 175.230 176.870 0.255 0.000 0.980 273 L CA -0.536 54.056 54.840 -0.412 0.000 0.826 273 L CB 0.716 42.040 42.059 -1.225 0.000 1.268 273 L HN 0.536 nan 8.230 nan 0.000 0.407 274 W N 2.550 123.896 121.300 0.076 0.000 2.666 274 W HA 0.872 5.532 4.660 0.000 0.000 0.334 274 W C -0.755 176.091 176.519 0.544 0.000 1.051 274 W CA -1.494 56.033 57.345 0.305 0.000 1.224 274 W CB 1.920 31.474 29.460 0.157 0.000 1.405 274 W HN 0.589 nan 8.180 nan 0.000 0.513 275 L N 3.784 125.416 121.223 0.682 0.000 2.372 275 L HA 0.535 4.875 4.340 0.000 0.000 0.274 275 L C -0.794 176.209 176.870 0.221 0.000 0.988 275 L CA -0.377 54.767 54.840 0.507 0.000 0.833 275 L CB 1.083 43.535 42.059 0.655 0.000 1.236 275 L HN 0.218 nan 8.230 nan 0.000 0.410 276 I N 3.549 124.151 120.570 0.053 0.000 2.354 276 I HA 0.619 4.790 4.170 0.000 0.000 0.292 276 I C 0.273 176.254 176.117 -0.227 0.000 0.989 276 I CA -0.114 61.127 61.300 -0.098 0.000 1.188 276 I CB 1.857 39.764 38.000 -0.156 0.000 1.342 276 I HN 0.654 nan 8.210 nan 0.000 0.457 277 T N 0.356 114.825 114.554 -0.142 0.000 2.804 277 T HA 0.460 4.810 4.350 0.000 0.000 0.290 277 T C -0.240 174.430 174.700 -0.051 0.000 1.099 277 T CA -0.911 61.087 62.100 -0.171 0.000 1.011 277 T CB 0.752 69.570 68.868 -0.082 0.000 1.291 277 T HN 0.490 nan 8.240 nan 0.000 0.523 278 H N -0.597 118.432 119.070 -0.069 0.000 2.929 278 H HA 0.251 4.807 4.556 0.000 0.000 0.358 278 H C -1.063 174.155 175.328 -0.183 0.000 1.111 278 H CA -0.135 55.843 56.048 -0.116 0.000 1.409 278 H CB 0.295 29.961 29.762 -0.160 0.000 1.373 278 H HN 0.537 nan 8.280 nan 0.000 0.610 279 Y N 1.487 121.660 120.300 -0.211 0.000 2.360 279 Y HA 0.230 4.780 4.550 0.000 0.000 0.337 279 Y C -0.861 174.790 175.900 -0.415 0.000 1.039 279 Y CA -0.900 57.060 58.100 -0.232 0.000 1.109 279 Y CB 0.779 39.182 38.460 -0.096 0.000 1.201 279 Y HN 0.625 nan 8.280 nan 0.000 0.458 280 H N 4.407 123.102 119.070 -0.626 0.000 2.646 280 H HA 0.250 4.806 4.556 0.000 0.000 0.328 280 H C 0.527 175.417 175.328 -0.730 0.000 0.998 280 H CA -0.574 55.173 56.048 -0.500 0.000 1.225 280 H CB 1.610 31.226 29.762 -0.244 0.000 1.457 280 H HN 0.796 nan 8.280 nan 0.000 0.505 281 E N 1.551 121.493 120.200 -0.430 0.000 2.085 281 E HA -0.214 4.136 4.350 0.000 0.000 0.194 281 E C 0.775 177.325 176.600 -0.083 0.000 0.994 281 E CA 1.142 57.389 56.400 -0.256 0.000 0.801 281 E CB 0.059 29.696 29.700 -0.104 0.000 0.743 281 E HN 0.735 nan 8.360 nan 0.000 0.453 282 H N -0.265 118.781 119.070 -0.039 0.000 2.518 282 H HA -0.004 4.553 4.556 0.000 0.000 0.289 282 H C 1.264 176.610 175.328 0.031 0.000 1.051 282 H CA -0.046 56.025 56.048 0.040 0.000 1.280 282 H CB 0.119 29.889 29.762 0.014 0.000 1.380 282 H HN 0.267 nan 8.280 nan 0.000 0.566 283 G N 0.265 109.099 108.800 0.056 0.000 2.553 283 G HA2 -0.329 3.631 3.960 0.000 0.000 0.242 283 G HA3 -0.329 3.631 3.960 0.000 0.000 0.242 283 G C 0.148 175.073 174.900 0.042 0.000 1.277 283 G CA -0.110 45.010 45.100 0.033 0.000 0.910 283 G HN 0.538 nan 8.290 nan 0.000 0.576 284 S N -0.685 115.048 115.700 0.055 0.000 2.624 284 S HA 0.495 4.965 4.470 0.000 0.000 0.263 284 S C 1.500 176.144 174.600 0.073 0.000 1.287 284 S CA 0.304 58.528 58.200 0.041 0.000 0.990 284 S CB 1.504 64.731 63.200 0.044 0.000 0.950 284 S HN 1.754 nan 8.310 nan 0.000 0.561 285 L N 0.544 121.791 121.223 0.041 0.000 2.083 285 L HA -0.014 4.326 4.340 0.000 0.000 0.209 285 L C 2.114 179.043 176.870 0.099 0.000 1.083 285 L CA 1.727 56.609 54.840 0.070 0.000 0.752 285 L CB -1.361 40.711 42.059 0.022 0.000 0.899 285 L HN 0.864 nan 8.230 nan 0.000 0.433 286 Y N 0.486 120.763 120.300 -0.038 0.000 2.081 286 Y HA -0.319 4.231 4.550 0.000 0.000 0.280 286 Y C 2.345 178.122 175.900 -0.205 0.000 1.163 286 Y CA 2.303 60.325 58.100 -0.130 0.000 1.135 286 Y CB -0.308 38.111 38.460 -0.068 0.000 0.970 286 Y HN 0.324 nan 8.280 nan 0.000 0.498 287 D N -0.460 119.987 120.400 0.079 0.000 2.097 287 D HA -0.227 4.413 4.640 0.000 0.000 0.195 287 D C 2.062 178.331 176.300 -0.051 0.000 0.989 287 D CA 1.654 55.662 54.000 0.013 0.000 0.827 287 D CB -0.769 40.099 40.800 0.115 0.000 0.966 287 D HN 0.400 nan 8.370 nan 0.000 0.456 288 F N 1.854 121.724 119.950 -0.134 0.000 2.102 288 F HA -0.164 4.363 4.527 0.000 0.000 0.298 288 F C 2.562 178.248 175.800 -0.191 0.000 1.105 288 F CA 1.450 59.356 58.000 -0.157 0.000 1.239 288 F CB -0.641 38.278 39.000 -0.136 0.000 0.991 288 F HN -0.069 nan 8.300 nan 0.000 0.474 289 L N -0.610 120.531 121.223 -0.136 0.000 2.275 289 L HA -0.145 4.195 4.340 0.000 0.000 0.215 289 L C 2.151 178.810 176.870 -0.351 0.000 1.119 289 L CA 2.167 56.875 54.840 -0.220 0.000 0.790 289 L CB -1.828 40.185 42.059 -0.077 0.000 0.919 289 L HN 0.428 nan 8.230 nan 0.000 0.443 290 Q N -0.099 119.398 119.800 -0.505 0.000 2.020 290 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 290 Q C 2.613 178.457 176.000 -0.260 0.000 0.982 290 Q CA 3.293 58.829 55.803 -0.445 0.000 0.838 290 Q CB -0.205 28.266 28.738 -0.445 0.000 0.899 290 Q HN 0.690 nan 8.270 nan 0.000 0.423 291 R N -0.609 119.726 120.500 -0.274 0.000 2.128 291 R HA 0.347 4.687 4.340 0.000 0.000 0.211 291 R C 1.264 177.389 176.300 -0.291 0.000 1.067 291 R CA 1.362 57.322 56.100 -0.233 0.000 1.010 291 R CB -1.289 28.891 30.300 -0.200 0.000 0.922 291 R HN 0.460 nan 8.270 nan 0.000 0.457 292 Q N 0.676 120.198 119.800 -0.463 0.000 2.235 292 Q HA 0.601 4.941 4.340 0.000 0.000 0.256 292 Q C 0.242 176.018 176.000 -0.373 0.000 0.951 292 Q CA -0.201 55.287 55.803 -0.526 0.000 0.890 292 Q CB 0.911 29.017 28.738 -1.053 0.000 1.279 292 Q HN 0.805 nan 8.270 nan 0.000 0.444 293 T N -2.554 111.849 114.554 -0.252 0.000 2.929 293 T HA 0.811 5.161 4.350 0.000 0.000 0.284 293 T C 0.045 174.669 174.700 -0.127 0.000 1.014 293 T CA 0.086 62.090 62.100 -0.161 0.000 1.051 293 T CB 0.834 69.634 68.868 -0.114 0.000 1.028 293 T HN 1.763 nan 8.240 nan 0.000 0.485 294 L N 1.557 122.734 121.223 -0.075 0.000 2.325 294 L HA 0.786 5.127 4.340 0.000 0.000 0.281 294 L C 0.187 177.051 176.870 -0.011 0.000 1.004 294 L CA -1.415 53.413 54.840 -0.021 0.000 0.823 294 L CB 0.281 42.345 42.059 0.008 0.000 1.236 294 L HN 1.120 nan 8.230 nan 0.000 0.415 295 E N 4.052 124.259 120.200 0.011 0.000 2.415 295 E HA 0.168 4.518 4.350 0.000 0.000 0.262 295 E C -1.403 175.221 176.600 0.041 0.000 1.038 295 E CA -1.122 55.293 56.400 0.025 0.000 0.921 295 E CB 1.315 31.039 29.700 0.041 0.000 0.950 295 E HN 0.614 nan 8.360 nan 0.000 0.438 296 P HA -0.197 nan 4.420 nan 0.000 0.216 296 P C 0.519 177.839 177.300 0.034 0.000 1.154 296 P CA 1.475 64.588 63.100 0.022 0.000 0.865 296 P CB 0.051 31.763 31.700 0.020 0.000 0.789 297 H N -1.356 117.713 119.070 -0.001 0.000 2.352 297 H HA -0.131 4.425 4.556 0.000 0.000 0.299 297 H C 1.819 177.154 175.328 0.012 0.000 1.097 297 H CA 1.408 57.459 56.048 0.005 0.000 1.311 297 H CB -0.728 29.038 29.762 0.006 0.000 1.377 297 H HN -0.039 nan 8.280 nan 0.000 0.504 298 L N -0.060 121.246 121.223 0.139 0.000 2.056 298 L HA -0.003 4.337 4.340 0.000 0.000 0.207 298 L C 2.381 179.287 176.870 0.061 0.000 1.078 298 L CA 1.719 56.619 54.840 0.101 0.000 0.749 298 L CB -0.914 41.212 42.059 0.111 0.000 0.901 298 L HN 0.277 nan 8.230 nan 0.000 0.433 299 A N -0.324 122.520 122.820 0.039 0.000 1.908 299 A HA -0.203 4.117 4.320 0.000 0.000 0.218 299 A C 2.268 179.849 177.584 -0.005 0.000 1.181 299 A CA 2.006 54.051 52.037 0.014 0.000 0.627 299 A CB -1.018 17.976 19.000 -0.011 0.000 0.818 299 A HN 0.472 nan 8.150 nan 0.000 0.445 300 L N -0.525 120.681 121.223 -0.029 0.000 2.109 300 L HA -0.080 4.260 4.340 0.000 0.000 0.207 300 L C 2.477 179.331 176.870 -0.026 0.000 1.086 300 L CA 2.056 56.867 54.840 -0.048 0.000 0.760 300 L CB -0.912 41.075 42.059 -0.120 0.000 0.910 300 L HN 0.553 nan 8.230 nan 0.000 0.437 301 R N -0.520 119.971 120.500 -0.014 0.000 2.073 301 R HA -0.181 4.159 4.340 0.000 0.000 0.234 301 R C 2.469 178.775 176.300 0.010 0.000 1.134 301 R CA 2.010 58.115 56.100 0.008 0.000 0.952 301 R CB -0.283 30.038 30.300 0.034 0.000 0.850 301 R HN 0.344 nan 8.270 nan 0.000 0.433 302 L N -0.110 121.117 121.223 0.007 0.000 2.056 302 L HA 0.073 4.413 4.340 0.000 0.000 0.207 302 L C 2.678 179.565 176.870 0.029 0.000 1.078 302 L CA 2.343 57.182 54.840 -0.001 0.000 0.749 302 L CB -1.993 40.063 42.059 -0.004 0.000 0.901 302 L HN 0.518 nan 8.230 nan 0.000 0.433 303 A N -1.264 121.575 122.820 0.032 0.000 1.902 303 A HA -0.054 4.266 4.320 0.000 0.000 0.217 303 A C 2.625 180.293 177.584 0.140 0.000 1.181 303 A CA 1.848 53.926 52.037 0.068 0.000 0.623 303 A CB -0.899 18.124 19.000 0.039 0.000 0.818 303 A HN 0.799 nan 8.150 nan 0.000 0.443 304 V N 0.797 120.759 119.914 0.080 0.000 2.358 304 V HA -0.192 3.928 4.120 0.000 0.000 0.246 304 V C 2.856 178.998 176.094 0.080 0.000 1.047 304 V CA 2.901 65.244 62.300 0.071 0.000 1.035 304 V CB -0.469 31.372 31.823 0.029 0.000 0.658 304 V HN 0.792 nan 8.190 nan 0.000 0.452 305 S N 0.697 116.440 115.700 0.071 0.000 2.368 305 S HA -0.059 4.411 4.470 0.000 0.000 0.224 305 S C 2.162 176.823 174.600 0.102 0.000 1.029 305 S CA 1.268 59.510 58.200 0.070 0.000 0.988 305 S CB -0.738 62.486 63.200 0.041 0.000 0.838 305 S HN 0.792 nan 8.310 nan 0.000 0.462 306 A N 2.350 125.261 122.820 0.151 0.000 1.908 306 A HA 0.227 4.547 4.320 0.000 0.000 0.218 306 A C 2.543 180.314 177.584 0.312 0.000 1.181 306 A CA 1.881 54.078 52.037 0.266 0.000 0.627 306 A CB -1.513 17.677 19.000 0.317 0.000 0.818 306 A HN 0.879 nan 8.150 nan 0.000 0.445 307 A N -1.450 121.538 122.820 0.280 0.000 1.972 307 A HA -0.179 4.141 4.320 0.000 0.000 0.219 307 A C 2.322 179.858 177.584 -0.080 0.000 1.169 307 A CA 1.596 53.628 52.037 -0.008 0.000 0.635 307 A CB -1.276 17.709 19.000 -0.025 0.000 0.810 307 A HN 0.617 nan 8.150 nan 0.000 0.446 308 C N -0.980 118.316 119.300 -0.007 0.000 2.432 308 C HA 0.037 4.498 4.460 0.000 0.000 0.277 308 C C 3.019 177.945 174.990 -0.106 0.000 1.249 308 C CA 0.919 59.915 59.018 -0.036 0.000 1.725 308 C CB -1.512 26.244 27.740 0.028 0.000 2.028 308 C HN 0.667 nan 8.230 nan 0.000 0.477 309 G N 0.116 108.886 108.800 -0.051 0.000 2.491 309 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 309 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 309 G C 1.488 176.375 174.900 -0.021 0.000 1.180 309 G CA 1.227 46.309 45.100 -0.030 0.000 0.774 309 G HN 0.476 nan 8.290 nan 0.000 0.562 310 L N 1.292 122.468 121.223 -0.078 0.000 2.046 310 L HA 0.171 4.511 4.340 0.000 0.000 0.208 310 L C 3.156 179.814 176.870 -0.354 0.000 1.077 310 L CA 2.014 56.690 54.840 -0.273 0.000 0.747 310 L CB -0.707 41.032 42.059 -0.532 0.000 0.896 310 L HN 0.266 nan 8.230 nan 0.000 0.432 311 A N -1.594 121.069 122.820 -0.262 0.000 1.908 311 A HA -0.300 4.020 4.320 0.000 0.000 0.218 311 A C 2.405 179.960 177.584 -0.049 0.000 1.181 311 A CA 1.843 53.781 52.037 -0.164 0.000 0.627 311 A CB -1.072 17.860 19.000 -0.113 0.000 0.818 311 A HN 0.702 nan 8.150 nan 0.000 0.445 312 H N -0.178 118.802 119.070 -0.150 0.000 2.353 312 H HA -0.048 4.508 4.556 0.000 0.000 0.300 312 H C 1.965 177.273 175.328 -0.034 0.000 1.090 312 H CA 1.700 57.671 56.048 -0.128 0.000 1.327 312 H CB -0.126 29.435 29.762 -0.335 0.000 1.383 312 H HN 0.422 nan 8.280 nan 0.000 0.508 313 L N -0.165 121.031 121.223 -0.046 0.000 1.989 313 L HA -0.230 4.110 4.340 0.000 0.000 0.211 313 L C 2.692 179.627 176.870 0.108 0.000 1.071 313 L CA 1.543 56.391 54.840 0.014 0.000 0.749 313 L CB -0.683 41.463 42.059 0.145 0.000 0.890 313 L HN 0.459 nan 8.230 nan 0.000 0.431 314 H N -1.720 117.326 119.070 -0.040 0.000 2.389 314 H HA -0.024 4.532 4.556 0.000 0.000 0.299 314 H C 0.755 176.088 175.328 0.008 0.000 1.081 314 H CA 0.166 56.217 56.048 0.004 0.000 1.345 314 H CB 0.346 30.081 29.762 -0.045 0.000 1.393 314 H HN 0.041 nan 8.280 nan 0.000 0.520 315 V N 2.262 122.222 119.914 0.077 0.000 2.488 315 V HA 0.010 4.130 4.120 0.000 0.000 0.277 315 V C 0.278 176.348 176.094 -0.040 0.000 1.046 315 V CA -0.063 62.249 62.300 0.019 0.000 0.986 315 V CB 1.296 33.125 31.823 0.010 0.000 0.989 315 V HN 0.327 nan 8.190 nan 0.000 0.475 325 A N 0.540 123.221 122.820 -0.231 0.000 2.450 325 A HA 0.614 4.934 4.320 0.000 0.000 0.255 325 A C 0.095 177.629 177.584 -0.083 0.000 1.096 325 A CA -0.088 51.858 52.037 -0.152 0.000 0.778 325 A CB -0.366 18.516 19.000 -0.196 0.000 1.031 325 A HN 0.411 nan 8.150 nan 0.000 0.494 326 I N 1.637 122.284 120.570 0.128 0.000 2.498 326 I HA 0.545 4.715 4.170 0.000 0.000 0.290 326 I C 0.336 176.595 176.117 0.237 0.000 1.032 326 I CA -0.323 61.071 61.300 0.157 0.000 1.073 326 I CB 2.140 40.152 38.000 0.019 0.000 1.251 326 I HN 0.679 nan 8.210 nan 0.000 0.426 327 A N 4.272 127.201 122.820 0.181 0.000 2.317 327 A HA 0.399 4.719 4.320 0.000 0.000 0.327 327 A C 0.474 178.121 177.584 0.105 0.000 1.178 327 A CA -0.423 51.630 52.037 0.028 0.000 0.817 327 A CB 0.651 19.498 19.000 -0.255 0.000 1.189 327 A HN 0.896 nan 8.150 nan 0.000 0.489 328 H N 2.193 121.343 119.070 0.133 0.000 2.284 328 H HA -0.040 4.516 4.556 0.000 0.000 0.304 328 H C 1.935 177.325 175.328 0.105 0.000 1.069 328 H CA 3.051 59.183 56.048 0.141 0.000 1.327 328 H CB 0.296 30.211 29.762 0.255 0.000 1.387 328 H HN 1.292 nan 8.280 nan 0.000 0.498 329 R N 0.219 120.920 120.500 0.335 0.000 3.840 329 R HA -0.181 4.159 4.340 0.000 0.000 0.464 329 R C 0.479 176.963 176.300 0.307 0.000 0.986 329 R CA 1.772 58.021 56.100 0.249 0.000 1.305 329 R CB -2.948 27.400 30.300 0.080 0.000 1.950 329 R HN 0.529 nan 8.270 nan 0.000 0.526 330 D N -1.798 118.907 120.400 0.509 0.000 3.078 330 D HA 0.348 4.988 4.640 0.000 0.000 0.363 330 D C -0.819 175.601 176.300 0.200 0.000 1.391 330 D CA -0.497 53.715 54.000 0.353 0.000 0.754 330 D CB -0.386 40.570 40.800 0.260 0.000 1.238 330 D HN 0.444 nan 8.370 nan 0.000 0.500 331 F N 2.635 122.566 119.950 -0.032 0.000 2.472 331 F HA 0.321 4.848 4.527 0.000 0.000 0.364 331 F C 0.403 176.013 175.800 -0.317 0.000 1.090 331 F CA 0.271 58.089 58.000 -0.304 0.000 1.188 331 F CB 0.193 39.115 39.000 -0.129 0.000 1.105 331 F HN -0.007 nan 8.300 nan 0.000 0.536 332 K N 1.711 121.561 120.400 -0.917 0.000 2.578 332 K HA 0.337 4.657 4.320 0.000 0.000 0.287 332 K C 0.049 176.223 176.600 -0.710 0.000 1.010 332 K CA -0.265 55.380 56.287 -1.070 0.000 0.889 332 K CB 1.143 32.780 32.500 -1.439 0.000 1.514 332 K HN 0.357 nan 8.250 nan 0.000 0.424 333 S N 0.102 115.613 115.700 -0.315 0.000 2.423 333 S HA -0.106 4.364 4.470 0.000 0.000 0.231 333 S C 1.624 176.179 174.600 -0.076 0.000 1.014 333 S CA 0.622 58.770 58.200 -0.087 0.000 0.965 333 S CB -0.394 62.935 63.200 0.216 0.000 0.785 333 S HN 0.608 nan 8.310 nan 0.000 0.495 334 R N 1.291 121.718 120.500 -0.122 0.000 2.189 334 R HA 0.176 4.516 4.340 0.000 0.000 0.218 334 R C 0.603 176.799 176.300 -0.172 0.000 1.074 334 R CA 0.790 56.811 56.100 -0.132 0.000 0.991 334 R CB -0.156 30.024 30.300 -0.200 0.000 0.883 334 R HN 0.364 nan 8.270 nan 0.000 0.457 335 N N -0.144 118.402 118.700 -0.257 0.000 2.251 335 N HA 0.081 4.822 4.740 0.000 0.000 0.217 335 N C -1.089 174.281 175.510 -0.233 0.000 1.124 335 N CA 0.208 53.127 53.050 -0.219 0.000 0.843 335 N CB 1.279 39.642 38.487 -0.208 0.000 1.024 335 N HN -0.125 nan 8.380 nan 0.000 0.501 336 V N 1.578 121.352 119.914 -0.233 0.000 2.487 336 V HA 0.425 4.545 4.120 0.000 0.000 0.298 336 V C 0.015 176.053 176.094 -0.094 0.000 1.028 336 V CA -0.766 61.433 62.300 -0.168 0.000 0.860 336 V CB 2.231 33.922 31.823 -0.220 0.000 0.991 336 V HN -0.021 nan 8.190 nan 0.000 0.427 337 L N 4.448 125.627 121.223 -0.072 0.000 2.360 337 L HA 0.641 4.981 4.340 0.000 0.000 0.271 337 L C -0.393 176.374 176.870 -0.173 0.000 1.057 337 L CA -0.721 54.066 54.840 -0.088 0.000 0.803 337 L CB 1.932 43.968 42.059 -0.039 0.000 1.207 337 L HN 0.357 nan 8.230 nan 0.000 0.445 338 V N 2.121 121.921 119.914 -0.191 0.000 2.370 338 V HA 0.317 4.438 4.120 0.000 0.000 0.283 338 V C 0.101 176.044 176.094 -0.251 0.000 1.023 338 V CA -0.899 61.234 62.300 -0.279 0.000 0.857 338 V CB 1.249 32.777 31.823 -0.491 0.000 0.985 338 V HN 0.648 nan 8.190 nan 0.000 0.443 339 K N 2.280 122.496 120.400 -0.306 0.000 2.117 339 K HA 0.343 4.663 4.320 0.000 0.000 0.240 339 K C 1.347 177.878 176.600 -0.115 0.000 1.031 339 K CA -0.318 55.808 56.287 -0.269 0.000 0.909 339 K CB 0.496 32.836 32.500 -0.266 0.000 1.097 339 K HN 0.571 nan 8.250 nan 0.000 0.492 340 S N 1.219 116.866 115.700 -0.088 0.000 2.374 340 S HA -0.174 4.296 4.470 0.000 0.000 0.227 340 S C 1.148 175.743 174.600 -0.008 0.000 1.037 340 S CA 1.937 60.087 58.200 -0.083 0.000 1.024 340 S CB -0.483 62.685 63.200 -0.054 0.000 0.861 340 S HN 0.684 nan 8.310 nan 0.000 0.456 341 N N 1.576 120.265 118.700 -0.017 0.000 2.421 341 N HA 0.250 4.990 4.740 0.000 0.000 0.201 341 N C 0.717 176.219 175.510 -0.013 0.000 1.198 341 N CA 0.675 53.723 53.050 -0.003 0.000 0.838 341 N CB -0.977 37.508 38.487 -0.005 0.000 1.011 341 N HN 0.379 nan 8.380 nan 0.000 0.463 342 L N -3.326 117.877 121.223 -0.034 0.000 3.737 342 L HA -0.101 4.239 4.340 0.000 0.000 0.418 342 L C 0.564 177.371 176.870 -0.106 0.000 1.216 342 L CA 1.788 56.565 54.840 -0.105 0.000 0.915 342 L CB -3.162 38.872 42.059 -0.043 0.000 1.834 342 L HN 0.983 nan 8.230 nan 0.000 0.943 343 Q N -1.552 118.189 119.800 -0.098 0.000 2.301 343 Q HA 0.729 5.069 4.340 0.000 0.000 0.267 343 Q C 0.278 176.208 176.000 -0.117 0.000 1.035 343 Q CA 0.047 55.805 55.803 -0.075 0.000 0.856 343 Q CB 1.756 30.474 28.738 -0.033 0.000 1.337 343 Q HN 1.666 nan 8.270 nan 0.000 0.450 344 C N 1.009 120.264 119.300 -0.075 0.000 2.443 344 C HA 0.853 5.313 4.460 0.000 0.000 0.369 344 C C 0.797 175.761 174.990 -0.044 0.000 1.241 344 C CA -0.376 58.596 59.018 -0.077 0.000 2.413 344 C CB -0.080 27.651 27.740 -0.016 0.000 2.451 344 C HN 1.137 nan 8.230 nan 0.000 0.595 345 C N 1.351 120.618 119.300 -0.054 0.000 2.686 345 C HA 0.711 5.171 4.460 0.000 0.000 0.318 345 C C -0.709 174.318 174.990 0.061 0.000 1.160 345 C CA -0.934 58.100 59.018 0.027 0.000 1.396 345 C CB -0.684 27.074 27.740 0.030 0.000 1.924 345 C HN 0.816 nan 8.230 nan 0.000 0.471 346 I N 3.033 123.681 120.570 0.129 0.000 2.519 346 I HA 0.573 4.743 4.170 0.000 0.000 0.287 346 I C 0.842 177.074 176.117 0.190 0.000 1.047 346 I CA 0.369 61.762 61.300 0.155 0.000 1.381 346 I CB 1.133 39.287 38.000 0.257 0.000 1.417 346 I HN 1.044 nan 8.210 nan 0.000 0.540 347 A N 3.842 126.767 122.820 0.176 0.000 2.437 347 A HA 0.611 4.931 4.320 0.000 0.000 0.288 347 A C -0.549 177.194 177.584 0.265 0.000 1.201 347 A CA -0.404 51.758 52.037 0.208 0.000 0.795 347 A CB 1.170 20.247 19.000 0.129 0.000 1.359 347 A HN 0.766 nan 8.150 nan 0.000 0.435 348 D N -1.645 118.868 120.400 0.188 0.000 3.830 348 D HA -0.105 4.536 4.640 0.000 0.000 0.247 348 D C -0.634 175.628 176.300 -0.063 0.000 1.073 348 D CA 0.360 54.431 54.000 0.118 0.000 1.116 348 D CB -1.006 39.855 40.800 0.102 0.000 0.909 348 D HN 0.310 nan 8.370 nan 0.000 0.418 349 L N 1.955 123.111 121.223 -0.112 0.000 2.653 349 L HA 0.364 4.704 4.340 0.000 0.000 0.232 349 L C 2.496 179.240 176.870 -0.210 0.000 1.169 349 L CA 0.873 55.536 54.840 -0.296 0.000 0.951 349 L CB 0.187 42.018 42.059 -0.379 0.000 1.181 349 L HN 0.495 nan 8.230 nan 0.000 0.460 350 G N -0.656 108.097 108.800 -0.077 0.000 2.479 350 G HA2 -0.176 3.784 3.960 0.000 0.000 0.220 350 G HA3 -0.176 3.784 3.960 0.000 0.000 0.220 350 G C 1.335 176.218 174.900 -0.028 0.000 1.115 350 G CA 0.473 45.575 45.100 0.003 0.000 0.757 350 G HN 0.387 nan 8.290 nan 0.000 0.560 351 L N 0.360 121.538 121.223 -0.074 0.000 2.808 351 L HA 0.418 4.758 4.340 0.000 0.000 0.246 351 L C 1.491 178.288 176.870 -0.122 0.000 1.153 351 L CA -0.548 54.255 54.840 -0.062 0.000 0.956 351 L CB 0.294 42.349 42.059 -0.007 0.000 1.270 351 L HN 0.208 nan 8.230 nan 0.000 0.528 352 A N 0.744 123.460 122.820 -0.173 0.000 2.466 352 A HA 0.397 4.718 4.320 0.000 0.000 0.238 352 A C 0.110 177.605 177.584 -0.148 0.000 1.074 352 A CA 0.057 51.993 52.037 -0.169 0.000 0.774 352 A CB 0.380 19.261 19.000 -0.198 0.000 1.015 352 A HN 0.119 nan 8.150 nan 0.000 0.498 375 Y N 0.690 121.127 120.300 0.228 0.000 2.467 375 Y HA 0.406 4.956 4.550 0.000 0.000 0.250 375 Y C 0.271 176.399 175.900 0.379 0.000 1.155 375 Y CA -0.295 58.014 58.100 0.349 0.000 1.249 375 Y CB 0.618 39.263 38.460 0.309 0.000 1.146 375 Y HN -0.119 nan 8.280 nan 0.000 0.524 376 M N 0.911 120.696 119.600 0.309 0.000 2.219 376 M HA 0.279 4.759 4.480 0.000 0.000 0.353 376 M C 0.645 176.861 176.300 -0.139 0.000 1.304 376 M CA -0.068 55.309 55.300 0.129 0.000 1.115 376 M CB 0.560 33.189 32.600 0.050 0.000 1.664 376 M HN 0.207 nan 8.290 nan 0.000 0.459 377 A N 5.196 127.797 122.820 -0.364 0.000 2.346 377 A HA 0.349 4.669 4.320 0.000 0.000 0.252 377 A C -1.670 175.464 177.584 -0.750 0.000 1.089 377 A CA -1.254 50.133 52.037 -1.084 0.000 0.797 377 A CB -0.429 18.218 19.000 -0.587 0.000 1.047 377 A HN 0.657 nan 8.150 nan 0.000 0.494 378 P HA -0.211 nan 4.420 nan 0.000 0.215 378 P C 1.270 178.401 177.300 -0.281 0.000 1.157 378 P CA 1.743 64.556 63.100 -0.477 0.000 0.874 378 P CB -0.005 31.447 31.700 -0.413 0.000 0.790 379 E N -0.165 119.888 120.200 -0.245 0.000 2.265 379 E HA -0.092 4.258 4.350 0.000 0.000 0.196 379 E C 1.730 178.265 176.600 -0.108 0.000 0.996 379 E CA 1.163 57.479 56.400 -0.139 0.000 0.832 379 E CB -1.229 28.413 29.700 -0.095 0.000 0.756 379 E HN 0.124 nan 8.360 nan 0.000 0.491 380 V N 1.156 120.997 119.914 -0.121 0.000 2.446 380 V HA -0.119 4.001 4.120 0.000 0.000 0.244 380 V C 2.513 178.568 176.094 -0.064 0.000 1.039 380 V CA 0.940 63.203 62.300 -0.061 0.000 1.045 380 V CB -0.395 31.413 31.823 -0.024 0.000 0.681 380 V HN 0.132 nan 8.190 nan 0.000 0.459 381 L N -0.044 121.114 121.223 -0.107 0.000 2.156 381 L HA -0.104 4.236 4.340 0.000 0.000 0.208 381 L C 2.144 178.966 176.870 -0.081 0.000 1.095 381 L CA 1.200 55.984 54.840 -0.094 0.000 0.770 381 L CB -0.407 41.573 42.059 -0.132 0.000 0.914 381 L HN 0.353 nan 8.230 nan 0.000 0.439 382 D N 0.102 120.447 120.400 -0.091 0.000 2.269 382 D HA -0.156 4.484 4.640 0.000 0.000 0.208 382 D C 0.613 176.883 176.300 -0.049 0.000 0.963 382 D CA 0.590 54.548 54.000 -0.070 0.000 0.864 382 D CB -0.056 40.699 40.800 -0.075 0.000 0.936 382 D HN 0.357 nan 8.370 nan 0.000 0.505 383 E N -2.038 118.135 120.200 -0.044 0.000 2.791 383 E HA -0.272 4.078 4.350 0.000 0.000 0.271 383 E C 0.990 177.572 176.600 -0.030 0.000 1.044 383 E CA 0.750 57.134 56.400 -0.027 0.000 0.814 383 E CB -2.279 27.411 29.700 -0.016 0.000 1.400 383 E HN 0.520 nan 8.360 nan 0.000 0.423 384 Q N 0.365 120.140 119.800 -0.042 0.000 2.319 384 Q HA 0.371 4.711 4.340 0.000 0.000 0.202 384 Q C 0.862 176.836 176.000 -0.043 0.000 0.896 384 Q CA 0.659 56.438 55.803 -0.039 0.000 0.942 384 Q CB 0.215 28.927 28.738 -0.044 0.000 1.083 384 Q HN 0.530 nan 8.270 nan 0.000 0.510 385 I N 1.822 122.359 120.570 -0.054 0.000 2.692 385 I HA 0.130 4.300 4.170 0.000 0.000 0.284 385 I C -0.120 175.944 176.117 -0.089 0.000 1.159 385 I CA -0.596 60.656 61.300 -0.081 0.000 1.423 385 I CB 1.038 38.969 38.000 -0.116 0.000 1.380 385 I HN 0.347 nan 8.210 nan 0.000 0.580 386 R N 5.128 125.566 120.500 -0.103 0.000 2.325 386 R HA 0.117 4.457 4.340 0.000 0.000 0.323 386 R C 1.042 177.249 176.300 -0.155 0.000 1.177 386 R CA 0.151 56.200 56.100 -0.085 0.000 1.018 386 R CB -0.253 30.021 30.300 -0.042 0.000 1.070 386 R HN 0.715 nan 8.270 nan 0.000 0.495 387 T N -2.355 112.151 114.554 -0.080 0.000 3.113 387 T HA -0.106 4.244 4.350 0.000 0.000 0.263 387 T C 0.684 175.448 174.700 0.107 0.000 1.143 387 T CA 0.753 62.852 62.100 -0.002 0.000 1.090 387 T CB -0.185 68.748 68.868 0.109 0.000 0.922 387 T HN 0.554 nan 8.240 nan 0.000 0.521 388 D N -0.299 120.130 120.400 0.048 0.000 2.463 388 D HA 0.246 4.886 4.640 0.000 0.000 0.224 388 D C -0.173 176.166 176.300 0.065 0.000 1.174 388 D CA -0.801 53.247 54.000 0.080 0.000 0.829 388 D CB -0.755 40.076 40.800 0.052 0.000 0.993 388 D HN 0.381 nan 8.370 nan 0.000 0.497 389 C N 0.320 119.632 119.300 0.020 0.000 2.364 389 C HA 0.488 4.948 4.460 0.000 0.000 0.324 389 C C 1.071 176.063 174.990 0.003 0.000 1.234 389 C CA -1.007 58.014 59.018 0.005 0.000 1.417 389 C CB -0.762 26.953 27.740 -0.041 0.000 2.101 389 C HN 0.363 nan 8.230 nan 0.000 0.466 390 F N 3.900 123.819 119.950 -0.051 0.000 2.146 390 F HA 0.078 4.605 4.527 0.000 0.000 0.298 390 F C 2.041 177.718 175.800 -0.206 0.000 1.096 390 F CA 2.721 60.711 58.000 -0.018 0.000 1.275 390 F CB -0.345 38.617 39.000 -0.063 0.000 1.008 390 F HN 0.782 nan 8.300 nan 0.000 0.480 391 E N 0.101 120.043 120.200 -0.431 0.000 2.097 391 E HA -0.223 4.127 4.350 0.000 0.000 0.196 391 E C 2.181 178.056 176.600 -1.208 0.000 1.000 391 E CA 1.752 57.574 56.400 -0.963 0.000 0.804 391 E CB -1.417 27.689 29.700 -0.989 0.000 0.740 391 E HN 0.538 nan 8.360 nan 0.000 0.454 392 S N -0.035 115.281 115.700 -0.639 0.000 2.372 392 S HA -0.179 4.291 4.470 0.000 0.000 0.227 392 S C 2.015 176.435 174.600 -0.301 0.000 1.044 392 S CA 1.613 59.658 58.200 -0.258 0.000 1.050 392 S CB -0.550 62.461 63.200 -0.315 0.000 0.901 392 S HN 0.714 nan 8.310 nan 0.000 0.447 393 Y N 1.654 121.762 120.300 -0.320 0.000 2.242 393 Y HA -0.012 4.538 4.550 0.000 0.000 0.291 393 Y C 2.330 178.026 175.900 -0.338 0.000 1.137 393 Y CA 0.609 58.543 58.100 -0.277 0.000 1.181 393 Y CB -0.367 37.904 38.460 -0.315 0.000 0.989 393 Y HN 0.162 nan 8.280 nan 0.000 0.527 394 K N -1.000 119.078 120.400 -0.538 0.000 2.057 394 K HA -0.206 4.114 4.320 0.000 0.000 0.207 394 K C 1.782 178.332 176.600 -0.083 0.000 1.049 394 K CA 1.433 57.373 56.287 -0.578 0.000 0.931 394 K CB -0.370 31.552 32.500 -0.962 0.000 0.714 394 K HN 0.350 nan 8.250 nan 0.000 0.440 395 W N 0.982 122.261 121.300 -0.036 0.000 2.465 395 W HA -0.088 4.572 4.660 0.000 0.000 0.268 395 W C 2.330 178.940 176.519 0.152 0.000 1.242 395 W CA 1.555 58.939 57.345 0.064 0.000 1.248 395 W CB -1.076 28.401 29.460 0.027 0.000 1.118 395 W HN 0.255 nan 8.180 nan 0.000 0.587 396 T N -2.997 111.748 114.554 0.318 0.000 2.978 396 T HA -0.104 4.246 4.350 0.000 0.000 0.262 396 T C 1.317 176.249 174.700 0.386 0.000 1.063 396 T CA 1.315 63.605 62.100 0.317 0.000 1.140 396 T CB -0.262 68.742 68.868 0.226 0.000 0.886 396 T HN -0.198 nan 8.240 nan 0.000 0.470 397 D N 1.552 122.144 120.400 0.319 0.000 2.123 397 D HA -0.037 4.603 4.640 0.000 0.000 0.196 397 D C 2.093 178.547 176.300 0.257 0.000 0.992 397 D CA 0.753 54.928 54.000 0.291 0.000 0.833 397 D CB -0.216 40.764 40.800 0.300 0.000 0.954 397 D HN 0.317 nan 8.370 nan 0.000 0.455 398 I N 0.372 121.118 120.570 0.293 0.000 2.179 398 I HA -0.229 3.941 4.170 0.000 0.000 0.242 398 I C 2.423 178.782 176.117 0.402 0.000 1.088 398 I CA 0.767 62.221 61.300 0.256 0.000 1.357 398 I CB -1.266 36.900 38.000 0.276 0.000 1.051 398 I HN 0.315 nan 8.210 nan 0.000 0.409 399 W N 2.616 124.111 121.300 0.325 0.000 2.289 399 W HA -0.359 4.301 4.660 0.000 0.000 0.331 399 W C 2.598 179.425 176.519 0.513 0.000 1.283 399 W CA 2.964 60.568 57.345 0.431 0.000 1.252 399 W CB -0.508 29.158 29.460 0.345 0.000 1.153 399 W HN 0.188 nan 8.180 nan 0.000 0.467 400 A N 0.010 123.259 122.820 0.715 0.000 1.948 400 A HA -0.265 4.055 4.320 0.000 0.000 0.220 400 A C 1.950 179.907 177.584 0.621 0.000 1.177 400 A CA 1.833 54.293 52.037 0.706 0.000 0.636 400 A CB -1.572 17.864 19.000 0.726 0.000 0.815 400 A HN 0.479 nan 8.150 nan 0.000 0.449 401 F N 0.916 121.033 119.950 0.278 0.000 2.102 401 F HA -0.008 4.520 4.527 0.000 0.000 0.298 401 F C 2.366 178.264 175.800 0.164 0.000 1.105 401 F CA 1.566 59.642 58.000 0.125 0.000 1.239 401 F CB -0.653 38.211 39.000 -0.226 0.000 0.991 401 F HN 0.229 nan 8.300 nan 0.000 0.474 402 G N 0.925 109.883 108.800 0.264 0.000 2.469 402 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 402 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 402 G C 1.706 176.751 174.900 0.243 0.000 1.150 402 G CA 1.335 46.406 45.100 -0.048 0.000 0.763 402 G HN 0.445 nan 8.290 nan 0.000 0.561 403 L N -0.129 121.377 121.223 0.473 0.000 2.083 403 L HA -0.030 4.310 4.340 0.000 0.000 0.209 403 L C 2.837 179.929 176.870 0.370 0.000 1.083 403 L CA 0.359 55.423 54.840 0.374 0.000 0.752 403 L CB -0.630 41.514 42.059 0.141 0.000 0.899 403 L HN 0.136 nan 8.230 nan 0.000 0.433 404 V N 0.228 120.329 119.914 0.313 0.000 2.427 404 V HA -0.215 3.905 4.120 0.000 0.000 0.248 404 V C 2.395 178.520 176.094 0.052 0.000 1.051 404 V CA 1.318 63.742 62.300 0.206 0.000 1.048 404 V CB 0.026 31.934 31.823 0.142 0.000 0.666 404 V HN 0.294 nan 8.190 nan 0.000 0.456 405 L N -1.641 119.533 121.223 -0.082 0.000 2.012 405 L HA -0.239 4.102 4.340 0.000 0.000 0.210 405 L C 2.281 179.175 176.870 0.039 0.000 1.073 405 L CA 2.522 57.306 54.840 -0.093 0.000 0.748 405 L CB -0.690 41.284 42.059 -0.141 0.000 0.891 405 L HN 0.569 nan 8.230 nan 0.000 0.431 406 W N 1.521 122.801 121.300 -0.034 0.000 2.304 406 W HA -0.282 4.378 4.660 0.000 0.000 0.315 406 W C 2.474 178.981 176.519 -0.020 0.000 1.233 406 W CA 2.192 59.540 57.345 0.005 0.000 1.261 406 W CB -0.149 29.379 29.460 0.113 0.000 1.150 406 W HN 0.131 nan 8.180 nan 0.000 0.494 407 E N -0.203 120.139 120.200 0.237 0.000 2.085 407 E HA -0.270 4.080 4.350 0.000 0.000 0.194 407 E C 2.110 178.680 176.600 -0.050 0.000 0.994 407 E CA 1.930 58.375 56.400 0.075 0.000 0.801 407 E CB -0.545 29.345 29.700 0.316 0.000 0.743 407 E HN 0.412 nan 8.360 nan 0.000 0.453 408 I N 0.984 121.544 120.570 -0.016 0.000 2.202 408 I HA -0.241 3.929 4.170 0.000 0.000 0.242 408 I C 2.601 178.650 176.117 -0.113 0.000 1.091 408 I CA 0.861 62.140 61.300 -0.034 0.000 1.368 408 I CB -0.348 37.638 38.000 -0.023 0.000 1.058 408 I HN 0.075 nan 8.210 nan 0.000 0.410 409 A N 0.953 123.671 122.820 -0.170 0.000 1.883 409 A HA -0.273 4.048 4.320 0.000 0.000 0.217 409 A C 2.427 179.831 177.584 -0.299 0.000 1.186 409 A CA 1.976 53.886 52.037 -0.211 0.000 0.624 409 A CB -0.750 18.122 19.000 -0.214 0.000 0.822 409 A HN 0.371 nan 8.150 nan 0.000 0.444 410 R N -1.052 119.145 120.500 -0.505 0.000 2.139 410 R HA -0.138 4.203 4.340 0.000 0.000 0.243 410 R C 1.733 177.848 176.300 -0.308 0.000 1.145 410 R CA 1.742 57.515 56.100 -0.546 0.000 0.976 410 R CB -0.125 29.633 30.300 -0.904 0.000 0.866 410 R HN 0.283 nan 8.270 nan 0.000 0.449 411 R N 0.273 120.640 120.500 -0.222 0.000 2.356 411 R HA 0.104 4.444 4.340 0.000 0.000 0.234 411 R C -0.833 175.402 176.300 -0.108 0.000 0.929 411 R CA 0.291 56.312 56.100 -0.132 0.000 1.084 411 R CB 0.353 30.611 30.300 -0.069 0.000 1.105 411 R HN 0.064 nan 8.270 nan 0.000 0.515 412 T N -0.064 114.420 114.554 -0.117 0.000 2.733 412 T HA 0.470 4.820 4.350 0.000 0.000 0.294 412 T C 0.403 175.056 174.700 -0.078 0.000 0.956 412 T CA -0.265 61.785 62.100 -0.084 0.000 0.987 412 T CB 1.073 69.893 68.868 -0.080 0.000 0.920 412 T HN 0.165 nan 8.240 nan 0.000 0.470 413 I N 1.869 122.403 120.570 -0.060 0.000 2.529 413 I HA 0.862 5.032 4.170 0.000 0.000 0.284 413 I C 0.425 176.518 176.117 -0.041 0.000 1.082 413 I CA -0.705 60.564 61.300 -0.052 0.000 1.406 413 I CB -0.772 37.201 38.000 -0.045 0.000 1.405 413 I HN 1.044 nan 8.210 nan 0.000 0.548 419 E N 2.724 122.862 120.200 -0.103 0.000 2.436 419 E HA 0.214 4.564 4.350 0.000 0.000 0.262 419 E C 0.600 177.145 176.600 -0.093 0.000 1.063 419 E CA 1.061 57.400 56.400 -0.101 0.000 0.944 419 E CB 0.630 30.248 29.700 -0.137 0.000 0.950 419 E HN 0.970 nan 8.360 nan 0.000 0.444 420 D N 1.267 121.628 120.400 -0.066 0.000 2.382 420 D HA 0.052 4.692 4.640 0.000 0.000 0.240 420 D C -0.075 176.201 176.300 -0.039 0.000 1.146 420 D CA -0.151 53.827 54.000 -0.036 0.000 0.897 420 D CB 0.147 40.938 40.800 -0.016 0.000 1.197 420 D HN 0.419 nan 8.370 nan 0.000 0.432 421 Y N 0.477 120.710 120.300 -0.111 0.000 2.620 421 Y HA 0.408 4.958 4.550 0.000 0.000 0.330 421 Y C 0.771 176.641 175.900 -0.051 0.000 1.186 421 Y CA 0.954 58.983 58.100 -0.118 0.000 1.467 421 Y CB 0.079 38.439 38.460 -0.167 0.000 1.262 421 Y HN 0.840 nan 8.280 nan 0.000 0.550 422 R N 6.530 126.531 120.500 -0.832 0.000 2.725 422 R HA 0.622 4.962 4.340 0.000 0.000 0.277 422 R C -3.231 172.675 176.300 -0.657 0.000 0.987 422 R CA -1.769 54.020 56.100 -0.519 0.000 0.901 422 R CB 0.488 30.723 30.300 -0.109 0.000 1.207 422 R HN 0.597 nan 8.270 nan 0.000 0.463 423 P HA 0.350 nan 4.420 nan 0.000 0.276 423 P C -2.682 174.629 177.300 0.018 0.000 1.252 423 P CA -1.678 61.452 63.100 0.050 0.000 0.802 423 P CB 0.198 32.034 31.700 0.226 0.000 1.035 424 P HA 0.048 nan 4.420 nan 0.000 0.266 424 P C -0.260 176.787 177.300 -0.423 0.000 1.195 424 P CA 0.441 63.143 63.100 -0.664 0.000 0.768 424 P CB -0.349 30.963 31.700 -0.646 0.000 0.838 425 F N -1.688 117.939 119.950 -0.539 0.000 3.034 425 F HA -0.321 4.206 4.527 0.000 0.000 0.286 425 F C 2.138 177.827 175.800 -0.185 0.000 0.804 425 F CA 1.129 58.930 58.000 -0.332 0.000 1.161 425 F CB -2.879 35.959 39.000 -0.270 0.000 1.317 425 F HN 0.409 nan 8.300 nan 0.000 0.453 426 Y N 0.614 120.889 120.300 -0.042 0.000 2.298 426 Y HA -0.246 4.304 4.550 0.000 0.000 0.287 426 Y C 1.969 177.885 175.900 0.026 0.000 1.164 426 Y CA 1.987 60.099 58.100 0.021 0.000 1.229 426 Y CB -0.512 37.968 38.460 0.032 0.000 0.977 426 Y HN 0.455 nan 8.280 nan 0.000 0.538 427 D N -1.073 119.333 120.400 0.010 0.000 2.340 427 D HA 0.236 4.876 4.640 0.000 0.000 0.220 427 D C 1.076 177.388 176.300 0.021 0.000 1.039 427 D CA 1.228 55.238 54.000 0.015 0.000 0.866 427 D CB 0.036 40.841 40.800 0.008 0.000 0.913 427 D HN 0.646 nan 8.370 nan 0.000 0.523 428 V N -0.134 119.801 119.914 0.036 0.000 3.485 428 V HA 0.313 4.433 4.120 0.000 0.000 0.280 428 V C 0.754 176.852 176.094 0.005 0.000 1.495 428 V CA 0.720 63.036 62.300 0.027 0.000 1.018 428 V CB 0.835 32.685 31.823 0.046 0.000 0.818 428 V HN 0.098 nan 8.190 nan 0.000 0.436 429 V N -2.290 117.633 119.914 0.015 0.000 3.007 429 V HA 0.903 5.023 4.120 0.000 0.000 0.311 429 V C -2.586 173.518 176.094 0.016 0.000 1.120 429 V CA -1.716 60.581 62.300 -0.005 0.000 0.980 429 V CB 1.232 33.032 31.823 -0.037 0.000 1.033 429 V HN 0.242 nan 8.190 nan 0.000 0.429 437 D N 0.509 120.875 120.400 -0.056 0.000 2.104 437 D HA -0.127 4.513 4.640 0.000 0.000 0.194 437 D C 1.988 178.217 176.300 -0.119 0.000 0.994 437 D CA 1.777 55.734 54.000 -0.072 0.000 0.830 437 D CB -0.014 40.751 40.800 -0.058 0.000 0.959 437 D HN 0.401 nan 8.370 nan 0.000 0.452 438 M N 0.443 119.960 119.600 -0.138 0.000 2.156 438 M HA -0.060 4.420 4.480 0.000 0.000 0.264 438 M C 2.105 178.286 176.300 -0.199 0.000 1.067 438 M CA 0.869 56.038 55.300 -0.219 0.000 1.131 438 M CB -0.851 31.631 32.600 -0.197 0.000 1.368 438 M HN -0.036 nan 8.290 nan 0.000 0.416 439 K N 0.738 121.057 120.400 -0.135 0.000 2.044 439 K HA -0.244 4.076 4.320 0.000 0.000 0.210 439 K C 2.143 178.678 176.600 -0.109 0.000 1.049 439 K CA 1.862 58.081 56.287 -0.114 0.000 0.927 439 K CB -0.077 32.375 32.500 -0.080 0.000 0.713 439 K HN 0.212 nan 8.250 nan 0.000 0.443 440 K N 0.192 120.534 120.400 -0.097 0.000 2.026 440 K HA -0.122 4.198 4.320 0.000 0.000 0.208 440 K C 1.893 178.438 176.600 -0.093 0.000 1.048 440 K CA 1.496 57.734 56.287 -0.080 0.000 0.929 440 K CB 0.009 32.471 32.500 -0.065 0.000 0.713 440 K HN 0.003 nan 8.250 nan 0.000 0.439 441 V N 0.608 120.441 119.914 -0.135 0.000 2.307 441 V HA -0.183 3.937 4.120 0.000 0.000 0.245 441 V C 2.264 178.267 176.094 -0.151 0.000 1.045 441 V CA 1.460 63.669 62.300 -0.151 0.000 1.024 441 V CB 0.116 31.793 31.823 -0.243 0.000 0.651 441 V HN 0.192 nan 8.190 nan 0.000 0.449 442 V N -1.513 118.272 119.914 -0.214 0.000 2.535 442 V HA -0.140 3.980 4.120 0.000 0.000 0.246 442 V C 2.212 178.248 176.094 -0.098 0.000 1.045 442 V CA 1.793 63.998 62.300 -0.159 0.000 1.058 442 V CB -0.035 31.643 31.823 -0.241 0.000 0.689 442 V HN 0.619 nan 8.190 nan 0.000 0.461 443 C N -1.223 118.012 119.300 -0.109 0.000 2.543 443 C HA 0.123 4.583 4.460 0.000 0.000 0.289 443 C C 2.617 177.575 174.990 -0.053 0.000 1.368 443 C CA 0.202 59.170 59.018 -0.084 0.000 1.778 443 C CB -0.201 27.483 27.740 -0.094 0.000 2.155 443 C HN 0.353 nan 8.230 nan 0.000 0.529 444 V N 1.899 121.781 119.914 -0.054 0.000 2.270 444 V HA -0.159 3.961 4.120 0.000 0.000 0.245 444 V C 1.766 177.845 176.094 -0.026 0.000 1.043 444 V CA 2.248 64.526 62.300 -0.037 0.000 1.014 444 V CB -0.754 31.046 31.823 -0.038 0.000 0.645 444 V HN 0.443 nan 8.190 nan 0.000 0.447 445 D N -1.043 119.340 120.400 -0.029 0.000 2.355 445 D HA 0.023 4.663 4.640 0.000 0.000 0.218 445 D C 1.337 177.637 176.300 0.001 0.000 1.004 445 D CA 0.325 54.316 54.000 -0.015 0.000 0.880 445 D CB -0.188 40.601 40.800 -0.019 0.000 0.911 445 D HN 0.425 nan 8.370 nan 0.000 0.528 446 Q N 0.284 120.084 119.800 0.001 0.000 2.457 446 Q HA -0.220 4.120 4.340 0.000 0.000 0.283 446 Q C -0.733 175.299 176.000 0.055 0.000 1.234 446 Q CA 0.503 56.324 55.803 0.031 0.000 0.877 446 Q CB -1.369 27.390 28.738 0.035 0.000 1.250 446 Q HN 0.389 nan 8.270 nan 0.000 0.481 447 Q N 0.097 119.929 119.800 0.054 0.000 2.299 447 Q HA 0.503 4.843 4.340 0.000 0.000 0.246 447 Q C 0.185 176.263 176.000 0.130 0.000 0.935 447 Q CA 0.641 56.491 55.803 0.078 0.000 0.887 447 Q CB 1.370 30.163 28.738 0.092 0.000 1.223 447 Q HN 0.447 nan 8.270 nan 0.000 0.439 448 T N -1.303 113.230 114.554 -0.036 0.000 2.896 448 T HA 0.587 4.937 4.350 0.000 0.000 0.297 448 T C -2.650 171.658 174.700 -0.653 0.000 1.108 448 T CA -2.105 59.756 62.100 -0.398 0.000 1.004 448 T CB 1.278 69.901 68.868 -0.410 0.000 1.159 448 T HN 0.237 nan 8.240 nan 0.000 0.499 449 P HA 0.227 nan 4.420 nan 0.000 0.269 449 P C 0.157 177.198 177.300 -0.432 0.000 1.215 449 P CA -0.177 62.207 63.100 -1.193 0.000 0.780 449 P CB 0.124 30.609 31.700 -2.025 0.000 0.898 450 T N 1.866 116.338 114.554 -0.136 0.000 2.940 450 T HA 0.148 4.498 4.350 0.000 0.000 0.309 450 T C 0.199 175.097 174.700 0.329 0.000 1.056 450 T CA -0.101 62.089 62.100 0.150 0.000 1.137 450 T CB -0.496 68.482 68.868 0.182 0.000 0.976 450 T HN 0.160 nan 8.240 nan 0.000 0.547 451 I N 8.265 128.951 120.570 0.193 0.000 2.361 451 I HA 0.278 4.448 4.170 0.000 0.000 0.282 451 I C -1.738 174.431 176.117 0.086 0.000 1.075 451 I CA -2.008 59.380 61.300 0.146 0.000 1.205 451 I CB 1.131 39.191 38.000 0.100 0.000 1.406 451 I HN 0.547 nan 8.210 nan 0.000 0.481 452 P HA 0.154 nan 4.420 nan 0.000 0.286 452 P C 0.014 177.321 177.300 0.012 0.000 1.269 452 P CA -0.181 62.941 63.100 0.036 0.000 0.787 452 P CB 0.494 32.208 31.700 0.023 0.000 0.920 453 N N 1.577 120.283 118.700 0.010 0.000 2.257 453 N HA 0.176 4.916 4.740 0.000 0.000 0.289 453 N C 1.048 176.553 175.510 -0.009 0.000 1.348 453 N CA 1.081 54.132 53.050 0.002 0.000 1.054 453 N CB -0.839 37.649 38.487 0.002 0.000 1.478 453 N HN 0.800 nan 8.380 nan 0.000 0.486 454 R N -0.582 119.909 120.500 -0.015 0.000 3.892 454 R HA 0.543 4.883 4.340 0.000 0.000 0.051 454 R C 2.229 178.509 176.300 -0.034 0.000 0.775 454 R CA 1.293 57.376 56.100 -0.028 0.000 2.306 454 R CB -0.870 29.404 30.300 -0.042 0.000 1.401 454 R HN 1.536 nan 8.270 nan 0.000 0.457 455 L N 1.724 122.925 121.223 -0.036 0.000 2.549 455 L HA 0.614 4.954 4.340 0.000 0.000 0.230 455 L C 2.700 179.553 176.870 -0.029 0.000 1.162 455 L CA 2.474 57.290 54.840 -0.040 0.000 0.834 455 L CB -1.826 40.207 42.059 -0.043 0.000 0.947 455 L HN 1.015 nan 8.230 nan 0.000 0.452 456 A N -0.100 122.708 122.820 -0.021 0.000 1.877 456 A HA 0.135 4.455 4.320 0.000 0.000 0.216 456 A C 2.594 180.167 177.584 -0.017 0.000 1.186 456 A CA 1.678 53.706 52.037 -0.016 0.000 0.620 456 A CB -0.794 18.200 19.000 -0.010 0.000 0.822 456 A HN 1.476 nan 8.150 nan 0.000 0.443 457 A N -1.292 121.516 122.820 -0.019 0.000 2.252 457 A HA 0.419 4.739 4.320 0.000 0.000 0.207 457 A C 0.771 178.345 177.584 -0.017 0.000 1.194 457 A CA 1.122 53.148 52.037 -0.017 0.000 0.809 457 A CB -1.352 17.637 19.000 -0.017 0.000 0.814 457 A HN 0.714 nan 8.150 nan 0.000 0.482 458 D N 0.074 120.462 120.400 -0.020 0.000 2.593 458 D HA 0.514 5.154 4.640 0.000 0.000 0.251 458 D C -2.689 173.600 176.300 -0.017 0.000 1.140 458 D CA -1.647 52.342 54.000 -0.018 0.000 0.855 458 D CB 1.147 41.933 40.800 -0.023 0.000 1.267 458 D HN 0.013 nan 8.370 nan 0.000 0.532 459 P HA 0.107 nan 4.420 nan 0.000 0.258 459 P C 0.859 178.149 177.300 -0.017 0.000 1.319 459 P CA 0.193 63.286 63.100 -0.012 0.000 0.785 459 P CB 0.581 32.278 31.700 -0.005 0.000 1.252 460 V N -1.521 118.380 119.914 -0.022 0.000 2.911 460 V HA 0.040 4.160 4.120 0.000 0.000 0.237 460 V C 1.676 177.745 176.094 -0.042 0.000 1.156 460 V CA 0.663 62.941 62.300 -0.037 0.000 1.180 460 V CB -0.603 31.199 31.823 -0.036 0.000 0.932 460 V HN -0.036 nan 8.190 nan 0.000 0.483 461 L N 0.353 121.553 121.223 -0.039 0.000 2.660 461 L HA 0.135 4.475 4.340 0.000 0.000 0.238 461 L C 2.146 178.990 176.870 -0.042 0.000 1.161 461 L CA 0.540 55.352 54.840 -0.046 0.000 0.937 461 L CB -0.289 41.738 42.059 -0.052 0.000 1.122 461 L HN 0.186 nan 8.230 nan 0.000 0.435 462 S N 0.065 115.743 115.700 -0.035 0.000 2.362 462 S HA -0.044 4.426 4.470 0.000 0.000 0.221 462 S C 2.070 176.650 174.600 -0.034 0.000 1.032 462 S CA 1.315 59.496 58.200 -0.030 0.000 0.973 462 S CB -0.090 63.096 63.200 -0.023 0.000 0.849 462 S HN 0.566 nan 8.310 nan 0.000 0.465 463 G N 1.142 109.921 108.800 -0.035 0.000 2.421 463 G HA2 -0.088 3.872 3.960 0.000 0.000 0.217 463 G HA3 -0.088 3.872 3.960 0.000 0.000 0.217 463 G C 1.370 176.241 174.900 -0.050 0.000 1.143 463 G CA 0.654 45.732 45.100 -0.037 0.000 0.784 463 G HN 0.437 nan 8.290 nan 0.000 0.541 464 L N 1.343 122.534 121.223 -0.052 0.000 2.042 464 L HA 0.011 4.351 4.340 0.000 0.000 0.210 464 L C 3.126 179.936 176.870 -0.100 0.000 1.076 464 L CA 2.096 56.897 54.840 -0.065 0.000 0.749 464 L CB -0.479 41.544 42.059 -0.060 0.000 0.893 464 L HN 0.243 nan 8.230 nan 0.000 0.432 465 A N -1.283 121.485 122.820 -0.086 0.000 1.908 465 A HA -0.296 4.024 4.320 0.000 0.000 0.218 465 A C 2.259 179.766 177.584 -0.127 0.000 1.181 465 A CA 1.876 53.856 52.037 -0.095 0.000 0.627 465 A CB -0.706 18.261 19.000 -0.054 0.000 0.818 465 A HN 0.543 nan 8.150 nan 0.000 0.445 466 Q N -0.685 119.056 119.800 -0.097 0.000 2.119 466 Q HA -0.017 4.323 4.340 0.000 0.000 0.201 466 Q C 1.981 177.896 176.000 -0.142 0.000 0.972 466 Q CA 1.895 57.640 55.803 -0.097 0.000 0.847 466 Q CB -0.387 28.319 28.738 -0.052 0.000 0.903 466 Q HN 0.672 nan 8.270 nan 0.000 0.433 467 M N -1.071 118.447 119.600 -0.138 0.000 2.175 467 M HA -0.137 4.343 4.480 0.000 0.000 0.264 467 M C 2.041 178.164 176.300 -0.295 0.000 1.063 467 M CA 1.301 56.508 55.300 -0.154 0.000 1.119 467 M CB -0.102 32.447 32.600 -0.085 0.000 1.377 467 M HN 0.320 nan 8.290 nan 0.000 0.415 468 M N -0.783 118.578 119.600 -0.398 0.000 2.065 468 M HA -0.273 4.207 4.480 0.000 0.000 0.259 468 M C 2.153 177.846 176.300 -1.012 0.000 1.069 468 M CA 1.840 56.649 55.300 -0.818 0.000 1.110 468 M CB -0.500 31.643 32.600 -0.761 0.000 1.328 468 M HN 0.177 nan 8.290 nan 0.000 0.405 469 R N 0.088 120.240 120.500 -0.579 0.000 2.139 469 R HA -0.172 4.168 4.340 0.000 0.000 0.243 469 R C 1.529 177.431 176.300 -0.664 0.000 1.145 469 R CA 1.392 57.225 56.100 -0.445 0.000 0.976 469 R CB -0.252 29.894 30.300 -0.256 0.000 0.866 469 R HN 0.546 nan 8.270 nan 0.000 0.449 470 E N -1.057 118.811 120.200 -0.554 0.000 2.479 470 E HA -0.021 4.330 4.350 0.000 0.000 0.193 470 E C 1.295 177.748 176.600 -0.245 0.000 1.049 470 E CA -0.004 56.108 56.400 -0.479 0.000 0.870 470 E CB 0.370 30.013 29.700 -0.095 0.000 0.944 470 E HN 0.332 nan 8.360 nan 0.000 0.492 471 C N 0.111 119.201 119.300 -0.350 0.000 2.563 471 C HA 0.045 4.505 4.460 0.000 0.000 0.268 471 C C 1.074 176.103 174.990 0.065 0.000 1.365 471 C CA -0.333 58.585 59.018 -0.168 0.000 1.754 471 C CB -0.594 26.957 27.740 -0.314 0.000 1.932 471 C HN 0.574 nan 8.230 nan 0.000 0.536 472 W N -0.741 120.464 121.300 -0.158 0.000 2.991 472 W HA 0.381 5.041 4.660 0.000 0.000 0.391 472 W C -0.050 176.563 176.519 0.157 0.000 1.054 472 W CA -1.418 55.876 57.345 -0.085 0.000 1.856 472 W CB -1.346 27.889 29.460 -0.375 0.000 1.132 472 W HN 0.238 nan 8.180 nan 0.000 0.601 473 Y N 2.780 123.278 120.300 0.330 0.000 2.632 473 Y HA 0.023 4.573 4.550 0.000 0.000 0.329 473 Y C -0.811 175.221 175.900 0.219 0.000 1.174 473 Y CA -1.429 56.796 58.100 0.209 0.000 1.469 473 Y CB -0.244 38.264 38.460 0.081 0.000 1.242 473 Y HN -0.150 nan 8.280 nan 0.000 0.540 474 P HA -0.177 nan 4.420 nan 0.000 0.216 474 P C 0.111 177.447 177.300 0.060 0.000 1.150 474 P CA 1.375 64.577 63.100 0.170 0.000 0.837 474 P CB 0.196 31.967 31.700 0.119 0.000 0.786 475 N N -0.223 118.494 118.700 0.028 0.000 2.399 475 N HA 0.050 4.790 4.740 0.000 0.000 0.259 475 N C -1.732 173.670 175.510 -0.180 0.000 1.160 475 N CA -2.016 50.978 53.050 -0.092 0.000 0.946 475 N CB 0.161 38.570 38.487 -0.130 0.000 1.156 475 N HN -0.100 nan 8.380 nan 0.000 0.489 476 P HA -0.151 nan 4.420 nan 0.000 0.217 476 P C 0.784 177.363 177.300 -1.201 0.000 1.148 476 P CA 1.337 64.153 63.100 -0.474 0.000 0.828 476 P CB 0.118 31.629 31.700 -0.316 0.000 0.783 477 S N -1.151 113.786 115.700 -1.270 0.000 2.522 477 S HA 0.095 4.566 4.470 0.000 0.000 0.227 477 S C 1.910 176.204 174.600 -0.509 0.000 0.986 477 S CA 0.685 58.136 58.200 -1.248 0.000 0.929 477 S CB -0.934 61.804 63.200 -0.770 0.000 0.769 477 S HN 0.114 nan 8.310 nan 0.000 0.529 478 A N 1.413 124.013 122.820 -0.367 0.000 2.167 478 A HA 0.209 4.529 4.320 0.000 0.000 0.214 478 A C 1.220 178.798 177.584 -0.011 0.000 1.151 478 A CA -0.133 51.771 52.037 -0.222 0.000 0.735 478 A CB -0.182 18.605 19.000 -0.356 0.000 0.802 478 A HN 0.461 nan 8.150 nan 0.000 0.467 479 R N -0.443 120.065 120.500 0.013 0.000 2.582 479 R HA 0.452 4.792 4.340 0.000 0.000 0.271 479 R C -0.397 175.999 176.300 0.160 0.000 1.078 479 R CA -0.502 55.705 56.100 0.178 0.000 1.127 479 R CB 0.463 30.869 30.300 0.177 0.000 1.038 479 R HN 0.312 nan 8.270 nan 0.000 0.500 480 L N 1.367 122.675 121.223 0.142 0.000 2.483 480 L HA 0.050 4.390 4.340 0.000 0.000 0.275 480 L C 1.109 178.046 176.870 0.112 0.000 1.220 480 L CA 0.094 54.990 54.840 0.094 0.000 0.833 480 L CB 0.394 42.469 42.059 0.026 0.000 1.102 480 L HN 0.775 nan 8.230 nan 0.000 0.490 481 T N -1.034 113.572 114.554 0.088 0.000 2.874 481 T HA 0.385 4.735 4.350 0.000 0.000 0.281 481 T C 1.032 175.697 174.700 -0.058 0.000 0.994 481 T CA -0.245 61.900 62.100 0.075 0.000 1.015 481 T CB 1.575 70.493 68.868 0.083 0.000 1.028 481 T HN 0.636 nan 8.240 nan 0.000 0.523 482 A N 0.706 123.452 122.820 -0.123 0.000 1.933 482 A HA 0.032 4.352 4.320 0.000 0.000 0.218 482 A C 2.139 179.597 177.584 -0.210 0.000 1.175 482 A CA 1.326 53.173 52.037 -0.316 0.000 0.628 482 A CB -1.022 17.695 19.000 -0.472 0.000 0.814 482 A HN 0.791 nan 8.150 nan 0.000 0.444 483 L N -0.508 120.654 121.223 -0.102 0.000 2.012 483 L HA -0.128 4.212 4.340 0.000 0.000 0.210 483 L C 2.407 179.245 176.870 -0.053 0.000 1.073 483 L CA 2.282 57.087 54.840 -0.059 0.000 0.748 483 L CB -0.555 41.495 42.059 -0.015 0.000 0.891 483 L HN 0.338 nan 8.230 nan 0.000 0.431 484 R N -0.163 120.312 120.500 -0.042 0.000 2.092 484 R HA -0.062 4.278 4.340 0.000 0.000 0.231 484 R C 2.128 178.398 176.300 -0.050 0.000 1.119 484 R CA 1.685 57.768 56.100 -0.029 0.000 0.970 484 R CB -0.716 29.581 30.300 -0.004 0.000 0.864 484 R HN 0.512 nan 8.270 nan 0.000 0.440 485 I N 0.550 121.061 120.570 -0.098 0.000 2.163 485 I HA -0.298 3.872 4.170 0.000 0.000 0.240 485 I C 2.439 178.505 176.117 -0.086 0.000 1.081 485 I CA 1.572 62.803 61.300 -0.116 0.000 1.353 485 I CB -0.449 37.401 38.000 -0.250 0.000 1.054 485 I HN 0.227 nan 8.210 nan 0.000 0.407 486 K N 1.832 122.167 120.400 -0.109 0.000 2.015 486 K HA -0.291 4.029 4.320 0.000 0.000 0.216 486 K C 2.115 178.698 176.600 -0.029 0.000 1.052 486 K CA 2.070 58.322 56.287 -0.059 0.000 0.937 486 K CB -0.146 32.317 32.500 -0.061 0.000 0.719 486 K HN 0.212 nan 8.250 nan 0.000 0.446 487 K N -0.215 120.169 120.400 -0.027 0.000 2.032 487 K HA -0.106 4.214 4.320 0.000 0.000 0.209 487 K C 2.252 178.845 176.600 -0.012 0.000 1.048 487 K CA 2.135 58.414 56.287 -0.013 0.000 0.927 487 K CB -0.276 32.218 32.500 -0.009 0.000 0.712 487 K HN 0.287 nan 8.250 nan 0.000 0.441 488 T N 1.985 116.529 114.554 -0.016 0.000 2.720 488 T HA -0.116 4.234 4.350 0.000 0.000 0.268 488 T C 1.648 176.340 174.700 -0.014 0.000 1.037 488 T CA 1.083 63.174 62.100 -0.014 0.000 1.144 488 T CB -0.142 68.716 68.868 -0.017 0.000 0.864 488 T HN 0.138 nan 8.240 nan 0.000 0.444 489 L N 0.630 121.846 121.223 -0.012 0.000 2.622 489 L HA 0.050 4.391 4.340 0.000 0.000 0.233 489 L C 2.258 179.119 176.870 -0.015 0.000 1.156 489 L CA 0.784 55.618 54.840 -0.010 0.000 0.866 489 L CB -0.339 41.725 42.059 0.009 0.000 0.980 489 L HN 0.303 nan 8.230 nan 0.000 0.448 490 Q N -0.887 118.907 119.800 -0.011 0.000 2.319 490 Q HA 0.009 4.350 4.340 0.000 0.000 0.202 490 Q C 1.715 177.710 176.000 -0.009 0.000 0.896 490 Q CA 0.133 55.931 55.803 -0.008 0.000 0.942 490 Q CB 0.540 29.277 28.738 -0.000 0.000 1.083 490 Q HN 0.376 nan 8.270 nan 0.000 0.510 491 K N 0.112 120.505 120.400 -0.012 0.000 2.099 491 K HA 0.076 4.396 4.320 0.000 0.000 0.203 491 K C 1.765 178.355 176.600 -0.017 0.000 1.047 491 K CA 0.634 56.915 56.287 -0.011 0.000 0.963 491 K CB 0.286 32.781 32.500 -0.009 0.000 0.759 491 K HN 0.129 nan 8.250 nan 0.000 0.451 492 I N 1.631 122.185 120.570 -0.026 0.000 2.179 492 I HA -0.216 3.954 4.170 0.000 0.000 0.242 492 I C 1.703 177.789 176.117 -0.052 0.000 1.088 492 I CA 0.487 61.765 61.300 -0.036 0.000 1.357 492 I CB -0.580 37.392 38.000 -0.047 0.000 1.051 492 I HN 0.122 nan 8.210 nan 0.000 0.409 493 S N 0.000 115.656 115.700 -0.074 0.000 2.498 493 S HA 0.000 4.470 4.470 0.000 0.000 0.327 493 S CA 0.000 58.130 58.200 -0.116 0.000 1.107 493 S CB 0.000 63.120 63.200 -0.134 0.000 0.593 493 S HN 0.000 nan 8.310 nan 0.000 0.517