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 2hwp_1_A DATA FIRST_RESID 256 DATA SEQUENCE AKDAWEIPRE SLRXXVKLGQ GCXGEVWMGT WNGTTRVAIK TXXXXXXXXX DATA SEQUENCE XFLQXAQVMK KLRHEKLVQL YAVVSEXPIY IVTEYMSKGC LLDFLKGEMG DATA SEQUENCE KYLRLPQLVD MAAQIASGMA YVERMNYVHR DLRAANILVG ENLVCKVADF DATA SEQUENCE XXXXXXXXXX XXXXXXXXFP IKWTAPEAAL YGRFTIKSDV WSFGILLTEL DATA SEQUENCE TTKGRVPYPG MVNREVLDQV ERGYRMPCPP ECPESLHDLM CQCWRKDPEE DATA SEQUENCE RPTFEYLQAF LEDYFTSTEP QYQPGENL 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 256 A HA 0.000 nan 4.320 nan 0.000 0.244 256 A C 0.000 177.606 177.584 0.037 0.000 1.274 256 A CA 0.000 52.054 52.037 0.028 0.000 0.836 256 A CB 0.000 19.015 19.000 0.025 0.000 0.831 257 K N 1.367 121.793 120.400 0.042 0.000 2.258 257 K HA 0.578 4.897 4.320 -0.002 0.000 0.264 257 K C 0.082 176.722 176.600 0.067 0.000 1.007 257 K CA 0.326 56.647 56.287 0.058 0.000 0.941 257 K CB 0.203 32.739 32.500 0.059 0.000 0.966 257 K HN 1.168 nan 8.250 nan 0.000 0.480 258 D N -0.666 119.793 120.400 0.098 0.000 2.529 258 D HA 0.471 5.110 4.640 -0.002 0.000 0.273 258 D C 0.866 177.229 176.300 0.104 0.000 1.197 258 D CA 0.035 54.101 54.000 0.110 0.000 1.070 258 D CB 0.982 41.882 40.800 0.166 0.000 1.134 258 D HN 0.430 nan 8.370 nan 0.000 0.590 259 A N -1.034 121.813 122.820 0.045 0.000 2.255 259 A HA 0.061 4.380 4.320 -0.002 0.000 0.206 259 A C 1.135 178.658 177.584 -0.102 0.000 1.193 259 A CA -0.037 51.968 52.037 -0.053 0.000 0.794 259 A CB -1.148 17.769 19.000 -0.138 0.000 0.794 259 A HN 0.617 nan 8.150 nan 0.000 0.481 260 W N 0.167 121.489 121.300 0.036 0.000 2.863 260 W HA 0.151 4.810 4.660 -0.002 0.000 0.258 260 W C 0.693 177.236 176.519 0.041 0.000 1.298 260 W CA -0.225 57.143 57.345 0.039 0.000 1.451 260 W CB 0.429 29.897 29.460 0.013 0.000 1.107 260 W HN 0.130 nan 8.180 nan 0.000 0.641 261 E N 1.724 122.063 120.200 0.231 0.000 2.452 261 E HA 0.078 4.427 4.350 -0.002 0.000 0.261 261 E C 0.041 176.732 176.600 0.152 0.000 0.987 261 E CA 0.356 56.849 56.400 0.156 0.000 0.926 261 E CB 0.338 30.104 29.700 0.110 0.000 0.934 261 E HN 0.238 nan 8.360 nan 0.000 0.452 262 I N -0.033 120.622 120.570 0.142 0.000 3.108 262 I HA 0.633 4.802 4.170 -0.002 0.000 0.312 262 I C -2.569 173.619 176.117 0.117 0.000 1.095 262 I CA -2.818 58.584 61.300 0.170 0.000 1.000 262 I CB 2.181 40.339 38.000 0.264 0.000 1.229 262 I HN 0.123 nan 8.210 nan 0.000 0.454 263 P HA 0.380 nan 4.420 nan 0.000 0.288 263 P C 0.534 177.877 177.300 0.073 0.000 1.267 263 P CA -0.439 62.709 63.100 0.079 0.000 0.815 263 P CB 1.388 33.129 31.700 0.068 0.000 0.989 264 R N 2.286 122.810 120.500 0.040 0.000 2.119 264 R HA -0.233 4.106 4.340 -0.002 0.000 0.246 264 R C 2.189 178.505 176.300 0.027 0.000 1.146 264 R CA 2.833 58.945 56.100 0.020 0.000 0.962 264 R CB -2.326 27.973 30.300 -0.001 0.000 0.863 264 R HN 0.679 nan 8.270 nan 0.000 0.442 265 E N 0.063 120.282 120.200 0.032 0.000 2.333 265 E HA -0.030 4.319 4.350 -0.002 0.000 0.200 265 E C 2.434 179.071 176.600 0.061 0.000 1.010 265 E CA 1.769 58.189 56.400 0.033 0.000 0.841 265 E CB -1.119 28.597 29.700 0.026 0.000 0.757 265 E HN 0.955 nan 8.360 nan 0.000 0.508 266 S N -0.555 115.208 115.700 0.106 0.000 2.481 266 S HA 0.408 4.877 4.470 -0.002 0.000 0.231 266 S C 1.086 175.826 174.600 0.233 0.000 0.996 266 S CA 0.388 58.701 58.200 0.188 0.000 0.942 266 S CB -0.130 63.255 63.200 0.309 0.000 0.768 266 S HN 0.390 nan 8.310 nan 0.000 0.520 267 L N 1.718 123.022 121.223 0.134 0.000 2.296 267 L HA 0.631 4.970 4.340 -0.002 0.000 0.286 267 L C 0.684 177.573 176.870 0.032 0.000 1.023 267 L CA -0.995 53.902 54.840 0.094 0.000 0.812 267 L CB 1.671 43.740 42.059 0.016 0.000 1.223 267 L HN 0.389 nan 8.230 nan 0.000 0.421 272 K N 1.595 121.850 120.400 -0.241 0.000 2.202 272 K HA 0.919 5.238 4.320 -0.002 0.000 0.264 272 K C 0.540 176.952 176.600 -0.312 0.000 1.010 272 K CA 0.477 56.383 56.287 -0.636 0.000 0.940 272 K CB 1.305 33.267 32.500 -0.897 0.000 0.983 272 K HN 1.824 nan 8.250 nan 0.000 0.475 273 L N -0.081 120.950 121.223 -0.320 0.000 3.174 273 L HA 0.599 4.938 4.340 -0.002 0.000 0.283 273 L C 1.630 178.391 176.870 -0.182 0.000 1.187 273 L CA 1.325 56.067 54.840 -0.162 0.000 1.018 273 L CB -1.148 40.874 42.059 -0.062 0.000 1.433 273 L HN 2.093 nan 8.230 nan 0.000 0.593 274 G N -0.883 107.739 108.800 -0.297 0.000 2.578 274 G HA2 0.317 4.276 3.960 -0.002 0.000 0.284 274 G HA3 0.317 4.276 3.960 -0.002 0.000 0.284 274 G C 0.695 175.525 174.900 -0.116 0.000 1.283 274 G CA 2.152 47.110 45.100 -0.237 0.000 0.944 274 G HN 3.083 nan 8.290 nan 0.000 0.558 275 Q N -2.840 116.911 119.800 -0.082 0.000 0.317 275 Q HA 0.476 4.815 4.340 -0.002 0.000 0.301 275 Q C 1.334 177.320 176.000 -0.022 0.000 1.090 275 Q CA 1.954 57.731 55.803 -0.045 0.000 0.217 275 Q CB -1.701 27.011 28.738 -0.043 0.000 5.644 275 Q HN 3.474 nan 8.270 nan 0.000 0.298 276 G N -2.174 106.618 108.800 -0.013 0.000 2.722 276 G HA2 0.301 4.260 3.960 -0.002 0.000 0.686 276 G HA3 0.301 4.260 3.960 -0.002 0.000 0.686 276 G C 0.801 175.710 174.900 0.015 0.000 1.282 276 G CA 0.165 45.266 45.100 0.002 0.000 0.817 276 G HN 2.434 nan 8.290 nan 0.000 0.605 280 E N -2.396 117.853 120.200 0.083 0.000 5.682 280 E HA 0.568 4.917 4.350 -0.002 0.000 0.534 280 E C -1.101 175.552 176.600 0.088 0.000 1.268 280 E CA -0.168 56.261 56.400 0.050 0.000 2.865 280 E CB -0.687 29.089 29.700 0.128 0.000 0.833 280 E HN 1.922 nan 8.360 nan 0.000 0.281 281 V N 0.697 120.593 119.914 -0.030 0.000 2.462 281 V HA 0.766 4.885 4.120 -0.002 0.000 0.288 281 V C -0.837 175.257 176.094 -0.000 0.000 1.020 281 V CA -0.863 61.472 62.300 0.059 0.000 0.857 281 V CB 0.623 32.460 31.823 0.024 0.000 1.013 281 V HN 0.913 nan 8.190 nan 0.000 0.431 282 W N 3.795 125.124 121.300 0.048 0.000 2.512 282 W HA 0.785 5.444 4.660 -0.002 0.000 0.335 282 W C 0.303 176.868 176.519 0.076 0.000 1.088 282 W CA -0.851 56.525 57.345 0.052 0.000 1.236 282 W CB 1.841 31.321 29.460 0.033 0.000 1.307 282 W HN 0.638 nan 8.180 nan 0.000 0.567 283 M N 2.479 122.254 119.600 0.292 0.000 2.250 283 M HA 0.631 5.110 4.480 -0.002 0.000 0.344 283 M C 0.314 176.702 176.300 0.147 0.000 1.150 283 M CA 0.491 55.889 55.300 0.165 0.000 1.147 283 M CB 0.541 33.149 32.600 0.014 0.000 1.498 283 M HN 0.642 nan 8.290 nan 0.000 0.461 284 G N 1.745 110.586 108.800 0.068 0.000 2.721 284 G HA2 0.613 4.572 3.960 -0.002 0.000 0.296 284 G HA3 0.613 4.572 3.960 -0.002 0.000 0.296 284 G C -1.748 173.187 174.900 0.059 0.000 1.383 284 G CA -0.470 44.673 45.100 0.071 0.000 0.788 284 G HN 0.576 nan 8.290 nan 0.000 0.500 285 T N 0.088 114.695 114.554 0.088 0.000 2.876 285 T HA 0.496 4.845 4.350 -0.002 0.000 0.289 285 T C -1.861 172.976 174.700 0.229 0.000 1.014 285 T CA -0.169 62.008 62.100 0.128 0.000 0.986 285 T CB 1.815 70.728 68.868 0.075 0.000 1.021 285 T HN 0.491 nan 8.240 nan 0.000 0.458 286 W N 4.023 125.343 121.300 0.033 0.000 2.532 286 W HA 0.424 5.082 4.660 -0.002 0.000 0.321 286 W C -0.215 176.314 176.519 0.017 0.000 1.037 286 W CA -1.357 56.011 57.345 0.038 0.000 1.220 286 W CB 0.029 29.534 29.460 0.076 0.000 1.361 286 W HN 0.718 nan 8.180 nan 0.000 0.468 287 N N 4.000 122.705 118.700 0.007 0.000 2.714 287 N HA -0.205 4.534 4.740 -0.002 0.000 0.252 287 N C 1.154 176.606 175.510 -0.097 0.000 1.014 287 N CA 2.008 54.962 53.050 -0.160 0.000 0.735 287 N CB -1.314 36.907 38.487 -0.444 0.000 0.924 287 N HN 1.188 nan 8.380 nan 0.000 0.540 288 G N -1.551 107.243 108.800 -0.010 0.000 2.230 288 G HA2 -0.414 3.545 3.960 -0.002 0.000 0.270 288 G HA3 -0.414 3.545 3.960 -0.002 0.000 0.270 288 G C 0.838 175.728 174.900 -0.016 0.000 0.987 288 G CA 2.068 47.163 45.100 -0.007 0.000 0.664 288 G HN 0.757 nan 8.290 nan 0.000 0.539 289 T N -1.745 112.790 114.554 -0.032 0.000 2.966 289 T HA 0.359 4.708 4.350 -0.002 0.000 0.254 289 T C 0.696 175.397 174.700 0.003 0.000 0.961 289 T CA 1.599 63.678 62.100 -0.036 0.000 0.915 289 T CB 0.512 69.328 68.868 -0.088 0.000 1.186 289 T HN 0.441 nan 8.240 nan 0.000 0.505 290 T N 2.385 116.971 114.554 0.054 0.000 2.809 290 T HA 0.548 4.897 4.350 -0.002 0.000 0.284 290 T C -0.535 174.295 174.700 0.217 0.000 0.992 290 T CA -0.677 61.510 62.100 0.145 0.000 0.957 290 T CB 1.954 70.942 68.868 0.200 0.000 0.942 290 T HN 0.338 nan 8.240 nan 0.000 0.439 291 R N 2.703 123.298 120.500 0.158 0.000 2.298 291 R HA 0.575 4.914 4.340 -0.002 0.000 0.310 291 R C -0.314 176.092 176.300 0.177 0.000 1.068 291 R CA -0.383 55.768 56.100 0.085 0.000 0.957 291 R CB 0.151 30.417 30.300 -0.056 0.000 1.003 291 R HN 0.575 nan 8.270 nan 0.000 0.454 292 V N 0.429 120.429 119.914 0.142 0.000 3.167 292 V HA 0.931 5.050 4.120 -0.002 0.000 0.310 292 V C -0.766 175.434 176.094 0.177 0.000 1.207 292 V CA -0.954 61.464 62.300 0.196 0.000 1.059 292 V CB 1.714 33.662 31.823 0.208 0.000 1.079 292 V HN 0.910 nan 8.190 nan 0.000 0.446 293 A N 1.606 124.523 122.820 0.162 0.000 2.317 293 A HA 0.927 5.246 4.320 -0.002 0.000 0.327 293 A C -0.665 176.974 177.584 0.092 0.000 1.178 293 A CA -0.688 51.457 52.037 0.181 0.000 0.817 293 A CB 0.653 19.738 19.000 0.142 0.000 1.189 293 A HN 0.910 nan 8.150 nan 0.000 0.489 294 I N 1.685 122.341 120.570 0.143 0.000 2.418 294 I HA 0.480 4.649 4.170 -0.002 0.000 0.287 294 I C 0.511 176.736 176.117 0.179 0.000 1.008 294 I CA -0.532 60.836 61.300 0.113 0.000 1.104 294 I CB 1.910 39.957 38.000 0.078 0.000 1.264 294 I HN 0.676 nan 8.210 nan 0.000 0.438 295 K N 4.115 124.592 120.400 0.129 0.000 2.292 295 K HA 0.559 4.878 4.320 -0.002 0.000 0.270 295 K C 0.198 176.898 176.600 0.166 0.000 1.062 295 K CA -0.608 55.775 56.287 0.161 0.000 0.916 295 K CB 0.499 33.080 32.500 0.134 0.000 1.166 295 K HN 0.754 nan 8.250 nan 0.000 0.458 308 L N -0.685 120.417 121.223 -0.201 0.000 4.244 308 L HA -0.143 4.196 4.340 -0.002 0.000 0.053 308 L C 1.230 177.981 176.870 -0.199 0.000 3.875 308 L CA 4.037 58.794 54.840 -0.138 0.000 1.095 308 L CB -2.877 39.214 42.059 0.054 0.000 3.276 308 L HN 2.581 nan 8.230 nan 0.000 0.889 312 Q N 0.056 119.663 119.800 -0.320 0.000 2.248 312 Q HA -0.062 4.277 4.340 -0.002 0.000 0.208 312 Q C 1.999 177.840 176.000 -0.265 0.000 0.984 312 Q CA 2.488 58.146 55.803 -0.242 0.000 0.875 312 Q CB -1.229 27.425 28.738 -0.141 0.000 0.910 312 Q HN 1.050 nan 8.270 nan 0.000 0.433 313 V N 0.069 119.775 119.914 -0.347 0.000 2.488 313 V HA -0.179 3.940 4.120 -0.002 0.000 0.246 313 V C 2.489 178.282 176.094 -0.503 0.000 1.046 313 V CA 1.657 63.724 62.300 -0.389 0.000 1.053 313 V CB -0.524 31.046 31.823 -0.423 0.000 0.679 313 V HN 0.652 nan 8.190 nan 0.000 0.458 314 M N -0.268 118.946 119.600 -0.643 0.000 2.279 314 M HA -0.178 4.301 4.480 -0.002 0.000 0.264 314 M C 2.131 178.145 176.300 -0.477 0.000 1.062 314 M CA 1.683 56.632 55.300 -0.584 0.000 1.099 314 M CB -0.396 31.826 32.600 -0.630 0.000 1.394 314 M HN 0.270 nan 8.290 nan 0.000 0.426 315 K N 0.042 120.121 120.400 -0.536 0.000 2.217 315 K HA -0.061 4.258 4.320 -0.002 0.000 0.202 315 K C 1.610 178.178 176.600 -0.055 0.000 1.051 315 K CA 0.831 56.811 56.287 -0.511 0.000 0.952 315 K CB 0.095 32.272 32.500 -0.537 0.000 0.736 315 K HN 0.285 nan 8.250 nan 0.000 0.453 316 K N 0.266 120.613 120.400 -0.088 0.000 2.361 316 K HA 0.158 4.477 4.320 -0.002 0.000 0.194 316 K C -0.006 176.614 176.600 0.033 0.000 1.032 316 K CA 0.112 56.412 56.287 0.021 0.000 1.048 316 K CB 0.400 32.917 32.500 0.028 0.000 0.842 316 K HN 0.038 nan 8.250 nan 0.000 0.526 317 L N 1.288 122.496 121.223 -0.025 0.000 2.295 317 L HA 0.423 4.762 4.340 -0.002 0.000 0.285 317 L C -0.268 176.689 176.870 0.145 0.000 1.035 317 L CA -0.718 54.194 54.840 0.120 0.000 0.806 317 L CB 1.405 43.493 42.059 0.047 0.000 1.214 317 L HN -0.064 nan 8.230 nan 0.000 0.426 318 R N 3.392 123.997 120.500 0.174 0.000 2.531 318 R HA 0.438 4.777 4.340 -0.002 0.000 0.293 318 R C -1.650 174.495 176.300 -0.258 0.000 1.124 318 R CA -0.503 55.611 56.100 0.024 0.000 0.945 318 R CB 1.085 31.449 30.300 0.108 0.000 1.195 318 R HN 0.739 nan 8.270 nan 0.000 0.433 319 H N 2.561 121.376 119.070 -0.425 0.000 3.042 319 H HA 0.051 4.605 4.556 -0.002 0.000 0.346 319 H C -0.339 174.840 175.328 -0.249 0.000 1.294 319 H CA -0.198 55.520 56.048 -0.550 0.000 1.141 319 H CB 2.064 31.177 29.762 -1.081 0.000 1.872 319 H HN 0.827 nan 8.280 nan 0.000 0.541 320 E N 1.408 121.199 120.200 -0.683 0.000 2.427 320 E HA -0.032 4.317 4.350 -0.002 0.000 0.196 320 E C 0.087 176.620 176.600 -0.113 0.000 1.028 320 E CA 0.461 56.673 56.400 -0.314 0.000 0.864 320 E CB 0.284 29.806 29.700 -0.296 0.000 0.813 320 E HN 0.168 nan 8.360 nan 0.000 0.514 321 K N 0.585 121.044 120.400 0.098 0.000 2.399 321 K HA 0.257 4.576 4.320 -0.002 0.000 0.204 321 K C -0.590 176.066 176.600 0.093 0.000 1.023 321 K CA -0.204 56.166 56.287 0.138 0.000 1.127 321 K CB 0.538 33.153 32.500 0.191 0.000 0.856 321 K HN 0.092 nan 8.250 nan 0.000 0.514 322 L N 0.651 121.922 121.223 0.081 0.000 2.346 322 L HA 0.302 4.641 4.340 -0.002 0.000 0.276 322 L C -0.095 176.785 176.870 0.017 0.000 1.006 322 L CA -1.219 53.645 54.840 0.040 0.000 0.817 322 L CB 1.688 43.789 42.059 0.070 0.000 1.272 322 L HN -0.102 nan 8.230 nan 0.000 0.421 323 V N 1.495 121.408 119.914 -0.002 0.000 2.585 323 V HA 0.267 4.386 4.120 -0.002 0.000 0.296 323 V C 0.066 176.160 176.094 0.001 0.000 1.035 323 V CA -0.438 61.847 62.300 -0.026 0.000 1.084 323 V CB 1.011 32.797 31.823 -0.063 0.000 0.953 323 V HN 0.895 nan 8.190 nan 0.000 0.483 324 Q N 4.456 124.239 119.800 -0.028 0.000 2.288 324 Q HA 0.436 4.775 4.340 -0.002 0.000 0.258 324 Q C -0.687 175.291 176.000 -0.036 0.000 0.957 324 Q CA -0.300 55.520 55.803 0.028 0.000 0.919 324 Q CB 1.235 30.063 28.738 0.151 0.000 1.185 324 Q HN 0.981 nan 8.270 nan 0.000 0.408 325 L N 4.904 126.125 121.223 -0.003 0.000 2.461 325 L HA 0.044 4.383 4.340 -0.002 0.000 0.272 325 L C -0.379 176.706 176.870 0.358 0.000 1.197 325 L CA 0.912 55.713 54.840 -0.064 0.000 0.836 325 L CB 0.256 42.051 42.059 -0.440 0.000 1.105 325 L HN 0.791 nan 8.230 nan 0.000 0.477 326 Y N 2.944 123.286 120.300 0.071 0.000 2.701 326 Y HA 0.668 5.217 4.550 -0.002 0.000 0.275 326 Y C 0.579 176.549 175.900 0.117 0.000 1.133 326 Y CA -0.010 58.164 58.100 0.123 0.000 1.241 326 Y CB -0.035 38.336 38.460 -0.149 0.000 1.389 326 Y HN 0.659 nan 8.280 nan 0.000 0.486 327 A N -0.338 122.555 122.820 0.122 0.000 2.567 327 A HA 0.616 4.935 4.320 -0.002 0.000 0.291 327 A C -1.771 175.803 177.584 -0.017 0.000 1.048 327 A CA -0.061 52.022 52.037 0.078 0.000 0.661 327 A CB 0.654 19.510 19.000 -0.240 0.000 1.288 327 A HN 0.252 nan 8.150 nan 0.000 0.424 328 V N -2.165 117.774 119.914 0.042 0.000 3.007 328 V HA 1.005 5.124 4.120 -0.002 0.000 0.311 328 V C -0.428 175.683 176.094 0.028 0.000 1.120 328 V CA -0.205 62.095 62.300 0.001 0.000 0.980 328 V CB 1.156 32.967 31.823 -0.021 0.000 1.033 328 V HN 2.387 nan 8.190 nan 0.000 0.429 329 V N 1.970 121.895 119.914 0.017 0.000 2.444 329 V HA 0.760 4.878 4.120 -0.002 0.000 0.294 329 V C 0.499 176.613 176.094 0.033 0.000 1.022 329 V CA 0.169 62.485 62.300 0.027 0.000 0.850 329 V CB 1.951 33.781 31.823 0.011 0.000 0.992 329 V HN 0.960 nan 8.190 nan 0.000 0.426 330 S N 2.798 118.520 115.700 0.037 0.000 2.568 330 S HA 0.436 4.905 4.470 -0.002 0.000 0.232 330 S C 0.903 175.520 174.600 0.029 0.000 0.975 330 S CA 0.548 58.772 58.200 0.040 0.000 0.949 330 S CB -0.020 63.205 63.200 0.041 0.000 0.829 330 S HN 1.312 nan 8.310 nan 0.000 0.479 334 I N 1.139 121.685 120.570 -0.039 0.000 2.696 334 I HA 0.452 4.621 4.170 -0.002 0.000 0.284 334 I C 0.316 176.438 176.117 0.009 0.000 1.129 334 I CA -0.260 61.037 61.300 -0.005 0.000 1.410 334 I CB 0.359 38.363 38.000 0.007 0.000 1.399 334 I HN 0.242 nan 8.210 nan 0.000 0.579 335 Y N 5.150 125.467 120.300 0.029 0.000 2.470 335 Y HA 0.756 5.305 4.550 -0.002 0.000 0.341 335 Y C -1.120 174.795 175.900 0.025 0.000 1.021 335 Y CA -1.228 56.885 58.100 0.021 0.000 1.025 335 Y CB 1.231 39.675 38.460 -0.026 0.000 1.266 335 Y HN 0.476 nan 8.280 nan 0.000 0.448 336 I N 4.061 124.649 120.570 0.031 0.000 2.406 336 I HA 0.639 4.808 4.170 -0.002 0.000 0.290 336 I C -0.809 175.279 176.117 -0.048 0.000 0.999 336 I CA -1.317 59.971 61.300 -0.020 0.000 1.124 336 I CB 1.710 39.700 38.000 -0.016 0.000 1.289 336 I HN 0.499 nan 8.210 nan 0.000 0.441 337 V N 4.755 124.607 119.914 -0.102 0.000 2.555 337 V HA 0.677 4.796 4.120 -0.002 0.000 0.302 337 V C 0.141 176.140 176.094 -0.158 0.000 1.038 337 V CA -0.307 61.911 62.300 -0.137 0.000 0.887 337 V CB 1.940 33.602 31.823 -0.269 0.000 0.991 337 V HN 0.939 nan 8.190 nan 0.000 0.434 338 T N 0.194 114.609 114.554 -0.231 0.000 2.787 338 T HA 0.576 4.925 4.350 -0.002 0.000 0.297 338 T C -0.532 173.690 174.700 -0.796 0.000 1.221 338 T CA -0.914 60.904 62.100 -0.469 0.000 1.006 338 T CB 1.808 70.529 68.868 -0.245 0.000 1.328 338 T HN 0.841 nan 8.240 nan 0.000 0.509 339 E N 0.428 119.981 120.200 -1.078 0.000 2.418 339 E HA 0.118 4.467 4.350 -0.002 0.000 0.261 339 E C -1.172 175.328 176.600 -0.168 0.000 1.070 339 E CA -0.740 55.265 56.400 -0.659 0.000 0.931 339 E CB 0.253 29.778 29.700 -0.292 0.000 0.954 339 E HN 0.608 nan 8.360 nan 0.000 0.439 340 Y N 3.369 123.613 120.300 -0.094 0.000 2.365 340 Y HA 0.188 4.737 4.550 -0.001 0.000 0.340 340 Y C -0.558 175.323 175.900 -0.033 0.000 1.016 340 Y CA -0.961 57.118 58.100 -0.035 0.000 1.196 340 Y CB 0.897 39.376 38.460 0.031 0.000 1.167 340 Y HN 0.468 nan 8.280 nan 0.000 0.509 341 M N 6.461 125.673 119.600 -0.647 0.000 2.103 341 M HA 0.133 4.612 4.480 -0.002 0.000 0.350 341 M C 1.258 177.127 176.300 -0.718 0.000 1.100 341 M CA -0.196 54.794 55.300 -0.517 0.000 1.042 341 M CB 0.663 33.078 32.600 -0.308 0.000 1.368 341 M HN 0.863 nan 8.290 nan 0.000 0.404 342 S N 1.942 117.294 115.700 -0.580 0.000 2.402 342 S HA -0.157 4.312 4.470 -0.002 0.000 0.233 342 S C 1.392 175.872 174.600 -0.201 0.000 1.030 342 S CA 1.259 59.251 58.200 -0.348 0.000 1.003 342 S CB -0.054 63.137 63.200 -0.015 0.000 0.813 342 S HN 0.474 nan 8.310 nan 0.000 0.477 343 K N 1.609 121.880 120.400 -0.215 0.000 2.374 343 K HA 0.437 4.756 4.320 -0.002 0.000 0.196 343 K C 1.253 177.787 176.600 -0.110 0.000 1.023 343 K CA 0.285 56.485 56.287 -0.145 0.000 1.103 343 K CB -0.126 32.179 32.500 -0.325 0.000 0.848 343 K HN 0.578 nan 8.250 nan 0.000 0.528 344 G N 0.402 109.107 108.800 -0.159 0.000 2.645 344 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.239 344 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.239 344 G C 0.292 175.135 174.900 -0.095 0.000 1.331 344 G CA -0.424 44.613 45.100 -0.106 0.000 0.890 344 G HN 0.495 nan 8.290 nan 0.000 0.572 345 C N -0.898 118.373 119.300 -0.049 0.000 2.604 345 C HA 0.699 5.158 4.460 -0.002 0.000 0.396 345 C C 2.121 177.118 174.990 0.011 0.000 1.282 345 C CA 0.062 59.054 59.018 -0.044 0.000 2.292 345 C CB 0.688 28.401 27.740 -0.045 0.000 2.633 345 C HN 1.517 nan 8.230 nan 0.000 0.620 346 L N 1.819 123.044 121.223 0.003 0.000 2.141 346 L HA 0.028 4.367 4.340 -0.002 0.000 0.209 346 L C 2.013 178.952 176.870 0.115 0.000 1.094 346 L CA 1.557 56.440 54.840 0.071 0.000 0.763 346 L CB -1.057 41.018 42.059 0.026 0.000 0.908 346 L HN 0.896 nan 8.230 nan 0.000 0.437 347 L N -0.280 120.977 121.223 0.058 0.000 1.994 347 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 347 L C 2.013 178.923 176.870 0.067 0.000 1.071 347 L CA 2.023 56.897 54.840 0.057 0.000 0.745 347 L CB -0.980 41.091 42.059 0.021 0.000 0.892 347 L HN 0.289 nan 8.230 nan 0.000 0.431 348 D N -0.970 119.468 120.400 0.063 0.000 2.144 348 D HA -0.229 4.410 4.640 -0.002 0.000 0.199 348 D C 2.004 178.367 176.300 0.103 0.000 0.984 348 D CA 1.373 55.411 54.000 0.064 0.000 0.834 348 D CB -0.395 40.435 40.800 0.050 0.000 0.955 348 D HN 0.372 nan 8.370 nan 0.000 0.465 349 F N 1.416 121.359 119.950 -0.012 0.000 2.069 349 F HA -0.149 4.377 4.527 -0.002 0.000 0.298 349 F C 2.125 177.929 175.800 0.006 0.000 1.113 349 F CA 1.217 59.215 58.000 -0.004 0.000 1.214 349 F CB -0.495 38.499 39.000 -0.009 0.000 0.978 349 F HN -0.115 nan 8.300 nan 0.000 0.474 350 L N -0.086 121.165 121.223 0.046 0.000 2.127 350 L HA -0.239 4.100 4.340 -0.002 0.000 0.211 350 L C 2.117 178.932 176.870 -0.092 0.000 1.089 350 L CA 1.631 56.433 54.840 -0.063 0.000 0.757 350 L CB -0.613 41.468 42.059 0.036 0.000 0.899 350 L HN 0.096 nan 8.230 nan 0.000 0.434 351 K N -0.235 120.137 120.400 -0.046 0.000 2.426 351 K HA 0.100 4.419 4.320 -0.002 0.000 0.193 351 K C 1.165 177.726 176.600 -0.063 0.000 1.028 351 K CA 0.110 56.373 56.287 -0.041 0.000 1.047 351 K CB 0.186 32.682 32.500 -0.007 0.000 0.821 351 K HN 0.299 nan 8.250 nan 0.000 0.513 352 G N 0.620 109.362 108.800 -0.097 0.000 2.509 352 G HA2 0.150 4.109 3.960 -0.002 0.000 0.269 352 G HA3 0.150 4.109 3.960 -0.002 0.000 0.269 352 G C 1.020 175.852 174.900 -0.114 0.000 1.416 352 G CA 0.313 45.361 45.100 -0.088 0.000 1.052 352 G HN 0.170 nan 8.290 nan 0.000 0.542 353 E N -2.087 118.068 120.200 -0.075 0.000 2.110 353 E HA 0.002 4.351 4.350 -0.002 0.000 0.193 353 E C 2.411 178.992 176.600 -0.032 0.000 0.988 353 E CA 2.554 58.933 56.400 -0.035 0.000 0.804 353 E CB -0.782 28.936 29.700 0.030 0.000 0.745 353 E HN 1.012 nan 8.360 nan 0.000 0.458 354 M N 0.679 120.200 119.600 -0.132 0.000 2.568 354 M HA 0.596 5.075 4.480 -0.002 0.000 0.226 354 M C 2.388 178.552 176.300 -0.226 0.000 1.148 354 M CA 1.171 56.411 55.300 -0.099 0.000 1.007 354 M CB -0.934 nan 32.600 nan 0.000 1.651 354 M HN 0.417 nan 8.290 nan 0.000 0.488 355 G N 1.079 109.720 108.800 -0.266 0.000 2.539 355 G HA2 -0.022 3.937 3.960 -0.002 0.000 0.215 355 G HA3 -0.022 3.937 3.960 -0.002 0.000 0.215 355 G C 1.692 176.479 174.900 -0.188 0.000 1.141 355 G CA 0.686 45.652 45.100 -0.224 0.000 0.806 355 G HN 0.817 nan 8.290 nan 0.000 0.533 356 K N -0.465 119.758 120.400 -0.295 0.000 2.288 356 K HA 0.028 4.347 4.320 -0.002 0.000 0.201 356 K C 1.671 178.022 176.600 -0.414 0.000 1.048 356 K CA 0.867 56.922 56.287 -0.386 0.000 0.956 356 K CB -0.348 31.828 32.500 -0.539 0.000 0.746 356 K HN 0.435 nan 8.250 nan 0.000 0.461 357 Y N 1.665 121.933 120.300 -0.054 0.000 2.448 357 Y HA 0.185 4.734 4.550 -0.002 0.000 0.289 357 Y C 0.777 176.668 175.900 -0.015 0.000 1.114 357 Y CA -0.693 57.389 58.100 -0.030 0.000 1.235 357 Y CB 0.063 38.505 38.460 -0.031 0.000 1.045 357 Y HN -0.153 nan 8.280 nan 0.000 0.554 358 L N 2.451 123.726 121.223 0.086 0.000 2.578 358 L HA -0.022 4.317 4.340 -0.002 0.000 0.279 358 L C 0.313 177.221 176.870 0.063 0.000 1.227 358 L CA 0.424 55.306 54.840 0.070 0.000 0.900 358 L CB 0.098 42.181 42.059 0.040 0.000 1.144 358 L HN 0.154 nan 8.230 nan 0.000 0.496 359 R N 2.134 122.680 120.500 0.077 0.000 2.939 359 R HA 0.371 4.709 4.340 -0.002 0.000 0.254 359 R C 0.997 177.340 176.300 0.071 0.000 1.123 359 R CA -1.002 55.151 56.100 0.089 0.000 1.020 359 R CB 0.897 31.270 30.300 0.122 0.000 1.206 359 R HN 0.555 nan 8.270 nan 0.000 0.491 360 L N 1.489 122.760 121.223 0.080 0.000 2.010 360 L HA -0.220 4.119 4.340 -0.002 0.000 0.219 360 L C -0.722 176.195 176.870 0.079 0.000 1.077 360 L CA 2.392 57.259 54.840 0.045 0.000 0.773 360 L CB -1.227 40.822 42.059 -0.016 0.000 0.892 360 L HN 0.387 nan 8.230 nan 0.000 0.436 361 P HA -0.202 nan 4.420 nan 0.000 0.215 361 P C 1.337 178.649 177.300 0.020 0.000 1.157 361 P CA 1.388 64.392 63.100 -0.160 0.000 0.874 361 P CB 0.033 31.487 31.700 -0.410 0.000 0.790 362 Q N -1.109 118.705 119.800 0.023 0.000 2.167 362 Q HA -0.052 4.287 4.340 -0.002 0.000 0.202 362 Q C 2.136 178.180 176.000 0.074 0.000 0.970 362 Q CA 1.186 57.023 55.803 0.057 0.000 0.855 362 Q CB -0.961 27.822 28.738 0.076 0.000 0.911 362 Q HN 0.264 nan 8.270 nan 0.000 0.438 363 L N -1.119 120.143 121.223 0.065 0.000 2.095 363 L HA -0.082 4.257 4.340 -0.002 0.000 0.204 363 L C 2.091 178.977 176.870 0.027 0.000 1.080 363 L CA 0.427 55.295 54.840 0.047 0.000 0.759 363 L CB -0.424 41.650 42.059 0.026 0.000 0.914 363 L HN 0.052 nan 8.230 nan 0.000 0.439 364 V N 0.144 120.074 119.914 0.026 0.000 2.332 364 V HA -0.366 3.753 4.120 -0.002 0.000 0.248 364 V C 2.340 178.471 176.094 0.061 0.000 1.055 364 V CA 2.246 64.538 62.300 -0.013 0.000 1.038 364 V CB -0.533 31.246 31.823 -0.074 0.000 0.651 364 V HN 0.586 nan 8.190 nan 0.000 0.450 365 D N -0.509 119.954 120.400 0.104 0.000 2.117 365 D HA -0.207 4.432 4.640 -0.002 0.000 0.197 365 D C 2.176 178.521 176.300 0.076 0.000 0.987 365 D CA 1.679 55.734 54.000 0.092 0.000 0.829 365 D CB 0.022 40.871 40.800 0.082 0.000 0.961 365 D HN 0.419 nan 8.370 nan 0.000 0.460 366 M N 0.582 120.222 119.600 0.067 0.000 2.159 366 M HA -0.151 4.328 4.480 -0.002 0.000 0.263 366 M C 2.474 178.823 176.300 0.082 0.000 1.063 366 M CA 1.473 56.809 55.300 0.060 0.000 1.110 366 M CB -0.145 32.489 32.600 0.057 0.000 1.374 366 M HN 0.032 nan 8.290 nan 0.000 0.411 367 A N 0.480 123.352 122.820 0.086 0.000 1.877 367 A HA -0.074 4.245 4.320 -0.002 0.000 0.216 367 A C 2.407 180.149 177.584 0.262 0.000 1.186 367 A CA 1.925 54.058 52.037 0.159 0.000 0.620 367 A CB -1.041 18.018 19.000 0.098 0.000 0.822 367 A HN 0.489 nan 8.150 nan 0.000 0.443 368 A N -0.540 122.381 122.820 0.168 0.000 1.917 368 A HA -0.272 4.047 4.320 -0.002 0.000 0.219 368 A C 2.099 179.754 177.584 0.117 0.000 1.182 368 A CA 1.877 53.997 52.037 0.139 0.000 0.633 368 A CB -0.638 18.422 19.000 0.100 0.000 0.819 368 A HN 0.683 nan 8.150 nan 0.000 0.448 369 Q N -0.903 118.957 119.800 0.101 0.000 2.230 369 Q HA 0.004 4.343 4.340 -0.002 0.000 0.202 369 Q C 1.888 177.935 176.000 0.079 0.000 0.963 369 Q CA 1.177 57.029 55.803 0.080 0.000 0.866 369 Q CB -0.221 28.549 28.738 0.052 0.000 0.931 369 Q HN 0.761 nan 8.270 nan 0.000 0.452 370 I N 0.462 121.104 120.570 0.120 0.000 2.235 370 I HA -0.205 3.964 4.170 -0.002 0.000 0.241 370 I C 2.426 178.566 176.117 0.039 0.000 1.085 370 I CA 0.803 62.176 61.300 0.121 0.000 1.378 370 I CB -0.419 37.729 38.000 0.246 0.000 1.076 370 I HN 0.127 nan 8.210 nan 0.000 0.415 371 A N 0.264 123.129 122.820 0.076 0.000 1.903 371 A HA -0.342 3.977 4.320 -0.002 0.000 0.219 371 A C 2.500 180.021 177.584 -0.104 0.000 1.191 371 A CA 2.739 54.696 52.037 -0.135 0.000 0.638 371 A CB -1.162 17.799 19.000 -0.066 0.000 0.823 371 A HN 0.473 nan 8.150 nan 0.000 0.451 372 S N -0.627 115.067 115.700 -0.010 0.000 2.356 372 S HA -0.029 4.440 4.470 -0.002 0.000 0.223 372 S C 2.123 176.654 174.600 -0.115 0.000 1.032 372 S CA 1.891 60.097 58.200 0.011 0.000 1.005 372 S CB -0.997 62.271 63.200 0.113 0.000 0.867 372 S HN 0.804 nan 8.310 nan 0.000 0.449 373 G N 1.557 110.299 108.800 -0.096 0.000 2.469 373 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.219 373 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.219 373 G C 1.498 176.242 174.900 -0.260 0.000 1.150 373 G CA 1.274 46.252 45.100 -0.203 0.000 0.763 373 G HN 0.465 nan 8.290 nan 0.000 0.561 374 M N 0.953 120.323 119.600 -0.383 0.000 2.254 374 M HA 0.191 4.670 4.480 -0.002 0.000 0.265 374 M C 2.936 178.961 176.300 -0.459 0.000 1.066 374 M CA 0.810 55.697 55.300 -0.689 0.000 1.123 374 M CB -1.063 30.521 32.600 -1.694 0.000 1.388 374 M HN 0.318 nan 8.290 nan 0.000 0.425 375 A N -0.878 121.812 122.820 -0.216 0.000 1.930 375 A HA -0.211 4.108 4.320 -0.002 0.000 0.217 375 A C 2.134 179.705 177.584 -0.021 0.000 1.175 375 A CA 1.263 53.301 52.037 0.001 0.000 0.627 375 A CB -1.019 18.016 19.000 0.058 0.000 0.815 375 A HN 0.493 nan 8.150 nan 0.000 0.443 376 Y N 0.765 120.912 120.300 -0.255 0.000 2.089 376 Y HA -0.212 4.337 4.550 -0.002 0.000 0.282 376 Y C 2.317 178.155 175.900 -0.103 0.000 1.139 376 Y CA 2.156 60.113 58.100 -0.238 0.000 1.123 376 Y CB -0.601 37.516 38.460 -0.571 0.000 0.980 376 Y HN 0.043 nan 8.280 nan 0.000 0.493 377 V N 1.084 120.935 119.914 -0.105 0.000 2.380 377 V HA -0.363 3.756 4.120 -0.002 0.000 0.251 377 V C 2.401 178.474 176.094 -0.034 0.000 1.063 377 V CA 2.356 64.605 62.300 -0.085 0.000 1.055 377 V CB -0.812 31.014 31.823 0.006 0.000 0.657 377 V HN 0.562 nan 8.190 nan 0.000 0.455 378 E N 0.041 120.234 120.200 -0.012 0.000 2.051 378 E HA -0.234 4.115 4.350 -0.002 0.000 0.192 378 E C 2.484 179.092 176.600 0.013 0.000 0.991 378 E CA 1.300 57.741 56.400 0.069 0.000 0.799 378 E CB -0.062 29.740 29.700 0.169 0.000 0.748 378 E HN 0.542 nan 8.360 nan 0.000 0.449 379 R N -0.417 120.055 120.500 -0.045 0.000 2.092 379 R HA -0.043 4.296 4.340 -0.002 0.000 0.231 379 R C 2.099 178.342 176.300 -0.096 0.000 1.119 379 R CA 1.209 57.273 56.100 -0.059 0.000 0.970 379 R CB -0.114 30.154 30.300 -0.055 0.000 0.864 379 R HN 0.286 nan 8.270 nan 0.000 0.440 380 M N 0.610 120.099 119.600 -0.186 0.000 2.686 380 M HA -0.018 4.461 4.480 -0.002 0.000 0.246 380 M C -0.151 176.169 176.300 0.034 0.000 1.096 380 M CA 0.736 55.986 55.300 -0.083 0.000 1.076 380 M CB -1.277 31.237 32.600 -0.144 0.000 1.504 380 M HN 0.232 nan 8.290 nan 0.000 0.524 381 N N -0.921 117.774 118.700 -0.007 0.000 2.725 381 N HA -0.236 4.503 4.740 -0.002 0.000 0.249 381 N C -0.937 174.496 175.510 -0.128 0.000 1.103 381 N CA 0.289 53.306 53.050 -0.055 0.000 0.707 381 N CB -1.203 37.221 38.487 -0.105 0.000 1.043 381 N HN 0.328 nan 8.380 nan 0.000 0.553 382 Y N -0.664 119.619 120.300 -0.028 0.000 2.545 382 Y HA 0.698 5.247 4.550 -0.002 0.000 0.324 382 Y C 0.753 176.681 175.900 0.047 0.000 1.220 382 Y CA -0.677 57.424 58.100 0.001 0.000 1.290 382 Y CB 1.146 39.601 38.460 -0.008 0.000 1.355 382 Y HN -0.216 nan 8.280 nan 0.000 0.516 383 V N 0.837 120.904 119.914 0.256 0.000 2.623 383 V HA 0.121 4.240 4.120 -0.002 0.000 0.304 383 V C 0.389 176.612 176.094 0.215 0.000 1.054 383 V CA -0.788 61.645 62.300 0.222 0.000 0.882 383 V CB 1.459 33.392 31.823 0.183 0.000 1.002 383 V HN 0.903 nan 8.190 nan 0.000 0.424 384 H N 4.544 123.706 119.070 0.153 0.000 2.294 384 H HA 0.027 4.582 4.556 -0.001 0.000 0.306 384 H C 1.859 177.238 175.328 0.084 0.000 1.065 384 H CA 2.480 58.594 56.048 0.109 0.000 1.343 384 H CB 0.565 30.368 29.762 0.069 0.000 1.396 384 H HN 0.882 nan 8.280 nan 0.000 0.506 385 R N -1.153 119.531 120.500 0.306 0.000 3.415 385 R HA -0.202 4.137 4.340 -0.002 0.000 0.433 385 R C 0.695 177.153 176.300 0.263 0.000 0.524 385 R CA 2.617 58.836 56.100 0.197 0.000 1.484 385 R CB -3.026 27.167 30.300 -0.180 0.000 2.053 385 R HN 0.774 nan 8.270 nan 0.000 0.346 386 D N -0.449 120.209 120.400 0.430 0.000 2.952 386 D HA 0.618 5.257 4.640 -0.002 0.000 0.373 386 D C -0.059 176.387 176.300 0.242 0.000 1.360 386 D CA 0.278 54.455 54.000 0.295 0.000 0.788 386 D CB 0.438 41.313 40.800 0.126 0.000 1.192 386 D HN 0.990 nan 8.370 nan 0.000 0.462 387 L N 1.992 123.301 121.223 0.144 0.000 2.433 387 L HA 0.578 4.917 4.340 -0.002 0.000 0.275 387 L C 0.576 177.474 176.870 0.047 0.000 1.128 387 L CA 0.137 54.909 54.840 -0.112 0.000 0.875 387 L CB -0.072 41.979 42.059 -0.013 0.000 1.171 387 L HN 0.565 nan 8.230 nan 0.000 0.463 388 R N 3.485 123.940 120.500 -0.076 0.000 2.709 388 R HA 0.587 4.926 4.340 -0.002 0.000 0.270 388 R C 0.022 176.255 176.300 -0.112 0.000 1.038 388 R CA -0.337 55.694 56.100 -0.115 0.000 0.872 388 R CB 0.363 30.216 30.300 -0.745 0.000 1.259 388 R HN 0.321 nan 8.270 nan 0.000 0.473 389 A N 1.050 123.861 122.820 -0.015 0.000 2.076 389 A HA -0.095 4.224 4.320 -0.002 0.000 0.220 389 A C 2.023 179.572 177.584 -0.059 0.000 1.160 389 A CA 2.018 54.052 52.037 -0.004 0.000 0.653 389 A CB -0.719 18.320 19.000 0.066 0.000 0.801 389 A HN 0.837 nan 8.150 nan 0.000 0.455 390 A N -0.425 122.317 122.820 -0.130 0.000 2.119 390 A HA -0.053 4.265 4.320 -0.002 0.000 0.217 390 A C 1.383 178.891 177.584 -0.127 0.000 1.153 390 A CA 1.215 53.173 52.037 -0.131 0.000 0.692 390 A CB -0.260 18.628 19.000 -0.188 0.000 0.799 390 A HN 0.477 nan 8.150 nan 0.000 0.458 391 N N -0.033 118.582 118.700 -0.143 0.000 2.273 391 N HA 0.211 4.950 4.740 -0.002 0.000 0.231 391 N C -0.685 174.735 175.510 -0.150 0.000 1.134 391 N CA 0.142 53.108 53.050 -0.141 0.000 0.856 391 N CB 0.637 39.050 38.487 -0.123 0.000 1.068 391 N HN 0.235 nan 8.380 nan 0.000 0.510 392 I N 1.392 121.890 120.570 -0.119 0.000 2.474 392 I HA 0.385 4.554 4.170 -0.002 0.000 0.294 392 I C 0.215 176.269 176.117 -0.106 0.000 1.005 392 I CA -0.664 60.571 61.300 -0.109 0.000 1.113 392 I CB 1.708 39.663 38.000 -0.075 0.000 1.289 392 I HN -0.225 nan 8.210 nan 0.000 0.436 393 L N 5.545 126.695 121.223 -0.121 0.000 2.334 393 L HA 0.711 5.050 4.340 -0.002 0.000 0.272 393 L C -0.441 176.328 176.870 -0.168 0.000 1.020 393 L CA -0.995 53.759 54.840 -0.142 0.000 0.812 393 L CB 2.093 44.061 42.059 -0.151 0.000 1.264 393 L HN 0.203 nan 8.230 nan 0.000 0.439 394 V N 0.672 120.450 119.914 -0.227 0.000 2.680 394 V HA 0.762 4.881 4.120 -0.002 0.000 0.309 394 V C 0.367 176.275 176.094 -0.310 0.000 1.052 394 V CA -0.395 61.716 62.300 -0.315 0.000 0.908 394 V CB 1.632 33.119 31.823 -0.559 0.000 1.001 394 V HN 0.940 nan 8.190 nan 0.000 0.431 395 G N 1.726 110.369 108.800 -0.261 0.000 3.119 395 G HA2 0.561 4.520 3.960 -0.002 0.000 0.206 395 G HA3 0.561 4.520 3.960 -0.002 0.000 0.206 395 G C -0.623 174.176 174.900 -0.168 0.000 1.313 395 G CA -0.491 44.492 45.100 -0.195 0.000 1.010 395 G HN 0.517 nan 8.290 nan 0.000 0.578 396 E N 0.327 120.473 120.200 -0.089 0.000 2.404 396 E HA 0.024 4.373 4.350 -0.002 0.000 0.261 396 E C 0.529 177.099 176.600 -0.050 0.000 1.074 396 E CA 0.103 56.473 56.400 -0.049 0.000 0.917 396 E CB 0.577 30.272 29.700 -0.008 0.000 0.965 396 E HN 0.686 nan 8.360 nan 0.000 0.433 397 N N 1.359 120.043 118.700 -0.026 0.000 2.741 397 N HA -0.249 4.490 4.740 -0.002 0.000 0.250 397 N C -0.440 175.055 175.510 -0.025 0.000 1.115 397 N CA 0.381 53.424 53.050 -0.013 0.000 0.724 397 N CB -0.730 37.753 38.487 -0.007 0.000 1.090 397 N HN 0.553 nan 8.380 nan 0.000 0.558 398 L N -2.242 118.945 121.223 -0.060 0.000 3.865 398 L HA -0.239 4.100 4.340 -0.002 0.000 0.408 398 L C -0.346 176.476 176.870 -0.081 0.000 1.209 398 L CA 0.276 55.069 54.840 -0.077 0.000 0.940 398 L CB -1.740 40.329 42.059 0.016 0.000 1.971 398 L HN 0.066 nan 8.230 nan 0.000 0.899 399 V N 0.073 119.927 119.914 -0.100 0.000 2.488 399 V HA 0.170 4.289 4.120 -0.002 0.000 0.277 399 V C 0.709 176.738 176.094 -0.108 0.000 1.046 399 V CA -0.040 62.214 62.300 -0.078 0.000 0.986 399 V CB 1.412 33.196 31.823 -0.064 0.000 0.989 399 V HN 0.392 nan 8.190 nan 0.000 0.475 400 C N 5.788 125.044 119.300 -0.073 0.000 2.417 400 C HA 0.673 5.132 4.460 -0.002 0.000 0.324 400 C C 0.020 174.979 174.990 -0.051 0.000 1.240 400 C CA -1.203 57.769 59.018 -0.076 0.000 1.632 400 C CB 1.003 28.716 27.740 -0.045 0.000 2.241 400 C HN 0.874 nan 8.230 nan 0.000 0.499 401 K N 1.936 122.295 120.400 -0.068 0.000 2.468 401 K HA 0.555 4.874 4.320 -0.002 0.000 0.252 401 K C -1.197 175.356 176.600 -0.078 0.000 0.932 401 K CA -0.578 55.676 56.287 -0.053 0.000 0.794 401 K CB 2.088 34.555 32.500 -0.054 0.000 1.241 401 K HN 0.405 nan 8.250 nan 0.000 0.428 402 V N 2.310 122.180 119.914 -0.073 0.000 2.637 402 V HA 0.436 4.554 4.120 -0.002 0.000 0.296 402 V C 0.157 176.157 176.094 -0.158 0.000 1.046 402 V CA 0.220 62.446 62.300 -0.124 0.000 1.066 402 V CB 0.802 32.552 31.823 -0.121 0.000 0.968 402 V HN 0.967 nan 8.190 nan 0.000 0.483 403 A N 3.052 125.726 122.820 -0.244 0.000 2.583 403 A HA 0.710 5.029 4.320 -0.002 0.000 0.289 403 A C -0.166 177.063 177.584 -0.591 0.000 1.151 403 A CA -0.291 51.486 52.037 -0.434 0.000 0.695 403 A CB 1.190 20.038 19.000 -0.253 0.000 1.290 403 A HN 0.744 nan 8.150 nan 0.000 0.419 404 D N -1.038 118.810 120.400 -0.921 0.000 3.012 404 D HA -0.168 4.471 4.640 -0.002 0.000 0.222 404 D C 0.190 176.212 176.300 -0.464 0.000 1.167 404 D CA 1.794 55.472 54.000 -0.536 0.000 0.854 404 D CB -2.283 38.399 40.800 -0.198 0.000 1.107 404 D HN 0.819 nan 8.370 nan 0.000 0.421 425 P HA 0.440 nan 4.420 nan 0.000 0.282 425 P C 0.891 178.377 177.300 0.309 0.000 1.274 425 P CA 0.209 63.444 63.100 0.225 0.000 0.770 425 P CB 1.385 33.221 31.700 0.225 0.000 0.867 426 I N 1.473 122.166 120.570 0.205 0.000 2.567 426 I HA -0.166 4.003 4.170 -0.002 0.000 0.257 426 I C 1.665 177.869 176.117 0.144 0.000 1.184 426 I CA 1.302 62.677 61.300 0.124 0.000 1.451 426 I CB -0.410 37.598 38.000 0.013 0.000 1.089 426 I HN 0.128 nan 8.210 nan 0.000 0.441 427 K N 0.061 120.596 120.400 0.225 0.000 2.148 427 K HA -0.061 4.258 4.320 -0.002 0.000 0.204 427 K C 1.613 178.259 176.600 0.076 0.000 1.050 427 K CA 1.448 57.775 56.287 0.067 0.000 0.942 427 K CB -0.196 32.202 32.500 -0.169 0.000 0.724 427 K HN 0.518 nan 8.250 nan 0.000 0.446 428 W N 1.195 122.633 121.300 0.230 0.000 3.290 428 W HA 0.092 4.751 4.660 -0.002 0.000 0.287 428 W C -0.042 176.665 176.519 0.313 0.000 1.288 428 W CA 0.114 57.627 57.345 0.279 0.000 1.725 428 W CB 0.242 29.828 29.460 0.210 0.000 1.103 428 W HN -0.124 nan 8.180 nan 0.000 0.670 429 T N 0.924 115.689 114.554 0.352 0.000 2.829 429 T HA 0.532 4.881 4.350 -0.002 0.000 0.282 429 T C 0.303 174.825 174.700 -0.297 0.000 0.990 429 T CA -0.489 61.692 62.100 0.134 0.000 1.028 429 T CB 2.223 71.157 68.868 0.111 0.000 0.951 429 T HN -0.059 nan 8.240 nan 0.000 0.460 430 A N 4.595 127.101 122.820 -0.523 0.000 2.483 430 A HA 0.381 4.700 4.320 -0.002 0.000 0.238 430 A C -1.270 175.825 177.584 -0.815 0.000 1.070 430 A CA -1.006 50.350 52.037 -1.136 0.000 0.770 430 A CB -0.236 18.396 19.000 -0.612 0.000 1.008 430 A HN 0.534 nan 8.150 nan 0.000 0.497 431 P HA -0.245 nan 4.420 nan 0.000 0.210 431 P C 1.414 178.453 177.300 -0.435 0.000 1.185 431 P CA 1.683 64.457 63.100 -0.544 0.000 0.924 431 P CB -0.115 31.322 31.700 -0.438 0.000 0.786 432 E N 0.116 120.130 120.200 -0.310 0.000 2.401 432 E HA -0.228 4.121 4.350 -0.002 0.000 0.204 432 E C 1.357 177.820 176.600 -0.229 0.000 1.036 432 E CA 2.056 58.381 56.400 -0.126 0.000 0.856 432 E CB -0.771 28.900 29.700 -0.049 0.000 0.770 432 E HN 0.265 nan 8.360 nan 0.000 0.527 433 A N 0.504 123.067 122.820 -0.428 0.000 2.070 433 A HA 0.572 4.891 4.320 -0.002 0.000 0.202 433 A C 2.267 179.479 177.584 -0.619 0.000 1.277 433 A CA 0.619 52.251 52.037 -0.676 0.000 0.872 433 A CB 0.039 18.449 19.000 -0.984 0.000 0.933 433 A HN 0.323 nan 8.150 nan 0.000 0.475 434 A N 0.013 122.572 122.820 -0.435 0.000 1.929 434 A HA 0.143 4.462 4.320 -0.002 0.000 0.216 434 A C 2.043 179.457 177.584 -0.284 0.000 1.176 434 A CA 1.279 53.155 52.037 -0.269 0.000 0.628 434 A CB -0.408 18.452 19.000 -0.233 0.000 0.816 434 A HN 0.418 nan 8.150 nan 0.000 0.444 435 L N -2.627 118.322 121.223 -0.456 0.000 2.071 435 L HA -0.016 4.323 4.340 -0.002 0.000 0.201 435 L C 1.616 178.135 176.870 -0.585 0.000 1.076 435 L CA 0.955 55.400 54.840 -0.658 0.000 0.755 435 L CB -0.241 41.128 42.059 -1.150 0.000 0.915 435 L HN 0.482 nan 8.230 nan 0.000 0.445 436 Y N -0.598 119.633 120.300 -0.116 0.000 2.584 436 Y HA 0.392 4.941 4.550 -0.002 0.000 0.254 436 Y C 1.533 177.393 175.900 -0.066 0.000 1.177 436 Y CA -0.220 57.833 58.100 -0.079 0.000 1.216 436 Y CB -0.034 38.378 38.460 -0.079 0.000 1.172 436 Y HN 0.226 nan 8.280 nan 0.000 0.529 437 G N 1.336 110.127 108.800 -0.015 0.000 2.166 437 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.260 437 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.260 437 G C 0.389 175.302 174.900 0.022 0.000 0.986 437 G CA -0.109 45.023 45.100 0.054 0.000 0.683 437 G HN 0.413 nan 8.290 nan 0.000 0.527 438 R N 0.094 120.528 120.500 -0.110 0.000 3.266 438 R HA 0.360 4.699 4.340 -0.002 0.000 0.224 438 R C -0.448 175.758 176.300 -0.157 0.000 1.525 438 R CA -0.328 55.741 56.100 -0.052 0.000 1.364 438 R CB -0.244 30.052 30.300 -0.008 0.000 1.276 438 R HN 0.244 nan 8.270 nan 0.000 0.660 439 F N 1.632 121.610 119.950 0.047 0.000 2.472 439 F HA 0.103 4.628 4.527 -0.002 0.000 0.364 439 F C 1.412 177.254 175.800 0.070 0.000 1.090 439 F CA 0.274 58.311 58.000 0.063 0.000 1.188 439 F CB 0.952 39.992 39.000 0.066 0.000 1.105 439 F HN 0.331 nan 8.300 nan 0.000 0.536 440 T N 0.123 114.811 114.554 0.224 0.000 2.812 440 T HA 0.332 4.681 4.350 -0.002 0.000 0.294 440 T C 0.579 175.408 174.700 0.215 0.000 1.159 440 T CA -0.772 61.436 62.100 0.180 0.000 1.008 440 T CB 1.122 70.057 68.868 0.112 0.000 1.289 440 T HN 0.363 nan 8.240 nan 0.000 0.514 441 I N 1.007 121.696 120.570 0.198 0.000 2.315 441 I HA -0.107 4.062 4.170 -0.002 0.000 0.251 441 I C 2.028 178.281 176.117 0.228 0.000 1.125 441 I CA 1.638 63.092 61.300 0.257 0.000 1.392 441 I CB -0.325 37.812 38.000 0.228 0.000 1.065 441 I HN 0.549 nan 8.210 nan 0.000 0.424 442 K N 0.265 120.750 120.400 0.143 0.000 2.148 442 K HA -0.036 4.283 4.320 -0.002 0.000 0.204 442 K C 2.288 178.992 176.600 0.173 0.000 1.050 442 K CA 1.469 57.818 56.287 0.103 0.000 0.942 442 K CB -0.733 31.807 32.500 0.066 0.000 0.724 442 K HN 0.569 nan 8.250 nan 0.000 0.446 443 S N 1.221 117.034 115.700 0.188 0.000 2.387 443 S HA -0.101 4.368 4.470 -0.002 0.000 0.226 443 S C 1.494 176.308 174.600 0.356 0.000 1.026 443 S CA 0.874 59.203 58.200 0.215 0.000 0.972 443 S CB -0.219 63.025 63.200 0.073 0.000 0.814 443 S HN 0.114 nan 8.310 nan 0.000 0.477 444 D N 1.921 122.552 120.400 0.385 0.000 2.133 444 D HA -0.079 4.560 4.640 -0.002 0.000 0.195 444 D C 2.074 178.713 176.300 0.564 0.000 0.997 444 D CA 1.055 55.350 54.000 0.492 0.000 0.840 444 D CB -0.677 40.438 40.800 0.524 0.000 0.947 444 D HN 0.305 nan 8.370 nan 0.000 0.452 445 V N 0.885 120.989 119.914 0.317 0.000 2.332 445 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 445 V C 2.163 178.428 176.094 0.286 0.000 1.055 445 V CA 1.495 63.801 62.300 0.010 0.000 1.038 445 V CB -0.482 31.178 31.823 -0.271 0.000 0.651 445 V HN 0.405 nan 8.190 nan 0.000 0.450 446 W N 1.098 122.519 121.300 0.201 0.000 2.333 446 W HA -0.207 4.453 4.660 -0.000 0.000 0.316 446 W C 2.556 179.315 176.519 0.399 0.000 1.215 446 W CA 2.152 59.682 57.345 0.309 0.000 1.278 446 W CB -0.663 28.953 29.460 0.260 0.000 1.154 446 W HN 0.331 nan 8.180 nan 0.000 0.486 447 S N 0.814 116.942 115.700 0.713 0.000 2.383 447 S HA -0.240 4.229 4.470 -0.002 0.000 0.229 447 S C 1.564 176.456 174.600 0.487 0.000 1.030 447 S CA 1.623 60.199 58.200 0.626 0.000 1.002 447 S CB -1.033 62.495 63.200 0.547 0.000 0.829 447 S HN 0.312 nan 8.310 nan 0.000 0.467 448 F N 2.522 122.670 119.950 0.330 0.000 2.095 448 F HA -0.073 4.452 4.527 -0.003 0.000 0.298 448 F C 2.333 178.201 175.800 0.113 0.000 1.104 448 F CA 1.359 59.505 58.000 0.243 0.000 1.232 448 F CB -0.997 38.187 39.000 0.307 0.000 0.987 448 F HN 0.235 nan 8.300 nan 0.000 0.475 449 G N 0.662 109.502 108.800 0.067 0.000 2.432 449 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.219 449 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.219 449 G C 1.624 176.555 174.900 0.052 0.000 1.135 449 G CA 1.053 45.984 45.100 -0.281 0.000 0.767 449 G HN 0.367 nan 8.290 nan 0.000 0.550 450 I N 0.451 121.216 120.570 0.325 0.000 2.286 450 I HA -0.007 4.162 4.170 -0.002 0.000 0.245 450 I C 2.645 178.815 176.117 0.089 0.000 1.104 450 I CA 0.567 61.994 61.300 0.211 0.000 1.397 450 I CB -1.087 36.956 38.000 0.073 0.000 1.072 450 I HN 0.165 nan 8.210 nan 0.000 0.417 451 L N 0.414 121.691 121.223 0.089 0.000 2.083 451 L HA -0.208 4.131 4.340 -0.002 0.000 0.209 451 L C 2.633 179.418 176.870 -0.143 0.000 1.083 451 L CA 1.150 55.999 54.840 0.015 0.000 0.752 451 L CB -0.116 41.896 42.059 -0.079 0.000 0.899 451 L HN 0.174 nan 8.230 nan 0.000 0.433 452 L N -0.567 120.478 121.223 -0.298 0.000 2.043 452 L HA -0.276 4.063 4.340 -0.002 0.000 0.212 452 L C 2.740 179.536 176.870 -0.123 0.000 1.075 452 L CA 2.158 56.830 54.840 -0.280 0.000 0.752 452 L CB -0.908 40.945 42.059 -0.343 0.000 0.891 452 L HN 0.503 nan 8.230 nan 0.000 0.432 453 T N -3.624 110.901 114.554 -0.050 0.000 2.821 453 T HA -0.178 4.171 4.350 -0.002 0.000 0.267 453 T C 1.578 176.267 174.700 -0.018 0.000 1.046 453 T CA 1.143 63.233 62.100 -0.017 0.000 1.139 453 T CB -0.293 68.577 68.868 0.003 0.000 0.871 453 T HN 0.372 nan 8.240 nan 0.000 0.454 454 E N 1.065 121.271 120.200 0.011 0.000 2.058 454 E HA -0.082 4.267 4.350 -0.002 0.000 0.194 454 E C 2.227 178.841 176.600 0.024 0.000 0.997 454 E CA 1.418 57.851 56.400 0.055 0.000 0.801 454 E CB -0.393 29.394 29.700 0.145 0.000 0.746 454 E HN 0.492 nan 8.360 nan 0.000 0.450 455 L N 0.553 121.771 121.223 -0.007 0.000 2.027 455 L HA -0.148 4.191 4.340 -0.002 0.000 0.206 455 L C 2.817 179.681 176.870 -0.011 0.000 1.074 455 L CA 1.624 56.459 54.840 -0.009 0.000 0.745 455 L CB -0.592 41.445 42.059 -0.038 0.000 0.898 455 L HN 0.279 nan 8.230 nan 0.000 0.433 456 T N -4.935 109.603 114.554 -0.027 0.000 3.118 456 T HA -0.074 4.275 4.350 -0.002 0.000 0.260 456 T C 1.403 176.096 174.700 -0.011 0.000 1.139 456 T CA 1.055 63.143 62.100 -0.019 0.000 1.085 456 T CB -0.479 68.372 68.868 -0.028 0.000 0.934 456 T HN 0.430 nan 8.240 nan 0.000 0.518 457 T N -1.315 113.232 114.554 -0.010 0.000 3.092 457 T HA 0.305 4.654 4.350 -0.002 0.000 0.258 457 T C 0.290 174.985 174.700 -0.009 0.000 1.031 457 T CA -0.656 61.438 62.100 -0.011 0.000 0.925 457 T CB -0.150 68.709 68.868 -0.015 0.000 1.036 457 T HN 0.195 nan 8.240 nan 0.000 0.544 458 K N 0.966 121.363 120.400 -0.005 0.000 3.161 458 K HA -0.155 4.164 4.320 -0.002 0.000 0.270 458 K C 1.071 177.672 176.600 0.001 0.000 1.115 458 K CA 0.723 57.002 56.287 -0.012 0.000 0.789 458 K CB -2.480 29.998 32.500 -0.036 0.000 1.256 458 K HN 1.230 nan 8.250 nan 0.000 0.492 459 G N -0.189 108.626 108.800 0.026 0.000 2.141 459 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.242 459 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.242 459 G C 0.010 174.948 174.900 0.064 0.000 0.982 459 G CA 0.169 45.301 45.100 0.054 0.000 0.662 459 G HN 0.238 nan 8.290 nan 0.000 0.527 460 R N 0.160 120.683 120.500 0.039 0.000 2.623 460 R HA 0.344 4.683 4.340 -0.002 0.000 0.271 460 R C 0.942 177.276 176.300 0.057 0.000 1.043 460 R CA -0.450 55.671 56.100 0.036 0.000 1.083 460 R CB 0.368 30.671 30.300 0.005 0.000 0.974 460 R HN 0.205 nan 8.270 nan 0.000 0.436 461 V N 6.689 126.649 119.914 0.076 0.000 2.599 461 V HA 0.024 4.143 4.120 -0.002 0.000 0.300 461 V C -1.335 174.726 176.094 -0.055 0.000 1.034 461 V CA -0.713 61.639 62.300 0.086 0.000 1.115 461 V CB 0.520 32.415 31.823 0.120 0.000 0.934 461 V HN 0.685 nan 8.190 nan 0.000 0.485 462 P HA 0.094 nan 4.420 nan 0.000 0.273 462 P C -0.690 176.483 177.300 -0.212 0.000 1.250 462 P CA -0.229 62.657 63.100 -0.357 0.000 0.793 462 P CB 0.116 31.425 31.700 -0.653 0.000 1.011 463 Y N -2.897 117.320 120.300 -0.139 0.000 2.988 463 Y HA -0.155 4.394 4.550 -0.001 0.000 0.193 463 Y C -1.654 174.207 175.900 -0.064 0.000 1.388 463 Y CA -0.218 57.836 58.100 -0.077 0.000 0.904 463 Y CB -2.709 35.690 38.460 -0.102 0.000 1.297 463 Y HN 0.349 nan 8.280 nan 0.000 0.432 464 P HA 0.263 nan 4.420 nan 0.000 0.271 464 P C 1.174 178.491 177.300 0.027 0.000 1.220 464 P CA 1.432 64.545 63.100 0.023 0.000 0.768 464 P CB 1.392 33.093 31.700 0.002 0.000 0.848 465 G N 2.148 110.959 108.800 0.019 0.000 2.179 465 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.260 465 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.260 465 G C 0.066 174.961 174.900 -0.008 0.000 0.977 465 G CA -0.030 45.073 45.100 0.005 0.000 0.641 465 G HN 0.480 nan 8.290 nan 0.000 0.533 466 M N 0.105 119.706 119.600 0.002 0.000 2.478 466 M HA 0.691 5.170 4.480 -0.002 0.000 0.327 466 M C 0.076 176.357 176.300 -0.032 0.000 1.187 466 M CA -0.811 54.468 55.300 -0.034 0.000 1.022 466 M CB 2.348 34.913 32.600 -0.058 0.000 1.629 466 M HN -0.047 nan 8.290 nan 0.000 0.461 467 V N 1.897 121.776 119.914 -0.059 0.000 2.815 467 V HA 0.247 4.366 4.120 -0.002 0.000 0.314 467 V C 0.731 176.785 176.094 -0.066 0.000 1.064 467 V CA -0.432 61.844 62.300 -0.040 0.000 0.952 467 V CB 2.005 33.807 31.823 -0.034 0.000 1.020 467 V HN 0.883 nan 8.190 nan 0.000 0.439 468 N N 2.059 120.735 118.700 -0.041 0.000 2.089 468 N HA -0.235 4.504 4.740 -0.002 0.000 0.198 468 N C 1.672 177.126 175.510 -0.093 0.000 1.017 468 N CA 2.113 55.130 53.050 -0.056 0.000 0.880 468 N CB -0.456 38.023 38.487 -0.015 0.000 1.042 468 N HN 0.596 nan 8.380 nan 0.000 0.446 469 R N 1.220 121.673 120.500 -0.078 0.000 2.115 469 R HA 0.045 4.384 4.340 -0.002 0.000 0.226 469 R C 1.911 178.143 176.300 -0.113 0.000 1.100 469 R CA 1.257 57.306 56.100 -0.086 0.000 0.980 469 R CB -0.308 29.954 30.300 -0.063 0.000 0.875 469 R HN 0.401 nan 8.270 nan 0.000 0.445 470 E N -0.621 119.506 120.200 -0.122 0.000 2.107 470 E HA -0.107 4.242 4.350 -0.002 0.000 0.191 470 E C 1.564 178.033 176.600 -0.219 0.000 0.982 470 E CA 1.168 57.478 56.400 -0.149 0.000 0.809 470 E CB 0.204 29.824 29.700 -0.134 0.000 0.756 470 E HN 0.204 nan 8.360 nan 0.000 0.459 471 V N 1.258 121.011 119.914 -0.267 0.000 2.307 471 V HA -0.239 3.880 4.120 -0.002 0.000 0.245 471 V C 2.407 178.296 176.094 -0.343 0.000 1.045 471 V CA 1.294 63.328 62.300 -0.443 0.000 1.024 471 V CB -0.506 30.974 31.823 -0.571 0.000 0.651 471 V HN 0.307 nan 8.190 nan 0.000 0.449 472 L N 1.678 122.756 121.223 -0.242 0.000 1.971 472 L HA -0.246 4.093 4.340 -0.002 0.000 0.215 472 L C 2.369 179.147 176.870 -0.155 0.000 1.072 472 L CA 3.000 57.728 54.840 -0.188 0.000 0.758 472 L CB -1.254 40.715 42.059 -0.150 0.000 0.889 472 L HN 0.529 nan 8.230 nan 0.000 0.433 473 D N -2.632 117.685 120.400 -0.138 0.000 2.144 473 D HA -0.187 4.452 4.640 -0.002 0.000 0.200 473 D C 1.881 178.126 176.300 -0.090 0.000 0.978 473 D CA 1.217 55.156 54.000 -0.103 0.000 0.833 473 D CB -0.364 40.381 40.800 -0.091 0.000 0.961 473 D HN 0.505 nan 8.370 nan 0.000 0.470 474 Q N -0.085 119.639 119.800 -0.127 0.000 2.123 474 Q HA -0.014 4.325 4.340 -0.002 0.000 0.199 474 Q C 2.732 178.744 176.000 0.021 0.000 0.966 474 Q CA 0.833 56.577 55.803 -0.098 0.000 0.845 474 Q CB -0.082 28.494 28.738 -0.270 0.000 0.907 474 Q HN 0.541 nan 8.270 nan 0.000 0.439 475 V N 1.552 121.453 119.914 -0.021 0.000 2.358 475 V HA -0.200 3.919 4.120 -0.002 0.000 0.246 475 V C 2.182 178.306 176.094 0.049 0.000 1.047 475 V CA 1.485 63.820 62.300 0.059 0.000 1.035 475 V CB -0.408 31.425 31.823 0.017 0.000 0.658 475 V HN 0.232 nan 8.190 nan 0.000 0.452 476 E N 0.818 121.009 120.200 -0.016 0.000 2.147 476 E HA -0.245 4.104 4.350 -0.002 0.000 0.199 476 E C 2.316 178.928 176.600 0.020 0.000 1.005 476 E CA 2.053 58.446 56.400 -0.011 0.000 0.810 476 E CB -0.416 29.260 29.700 -0.040 0.000 0.736 476 E HN 0.671 nan 8.360 nan 0.000 0.460 477 R N 0.145 120.662 120.500 0.027 0.000 2.320 477 R HA 0.267 4.606 4.340 -0.002 0.000 0.211 477 R C 1.621 177.965 176.300 0.074 0.000 0.931 477 R CA 1.188 57.312 56.100 0.041 0.000 1.071 477 R CB -0.862 29.454 30.300 0.027 0.000 1.025 477 R HN 0.341 nan 8.270 nan 0.000 0.495 478 G N -1.638 107.220 108.800 0.096 0.000 2.157 478 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.239 478 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.239 478 G C 0.134 175.114 174.900 0.134 0.000 0.982 478 G CA 0.154 45.320 45.100 0.110 0.000 0.650 478 G HN 0.851 nan 8.290 nan 0.000 0.527 479 Y N 2.166 122.487 120.300 0.035 0.000 2.480 479 Y HA 0.568 5.117 4.550 -0.001 0.000 0.338 479 Y C 0.598 176.529 175.900 0.050 0.000 1.220 479 Y CA 0.017 58.140 58.100 0.039 0.000 1.430 479 Y CB 0.531 39.001 38.460 0.017 0.000 1.311 479 Y HN 0.209 nan 8.280 nan 0.000 0.575 480 R N 5.851 125.918 120.500 -0.722 0.000 2.651 480 R HA 0.284 4.623 4.340 -0.002 0.000 0.278 480 R C -0.941 174.909 176.300 -0.750 0.000 1.010 480 R CA -1.091 54.700 56.100 -0.515 0.000 0.896 480 R CB 1.709 31.922 30.300 -0.145 0.000 1.211 480 R HN 0.884 nan 8.270 nan 0.000 0.456 481 M N 4.300 123.588 119.600 -0.520 0.000 2.245 481 M HA 0.038 4.517 4.480 -0.002 0.000 0.335 481 M C -1.566 174.716 176.300 -0.031 0.000 1.155 481 M CA -0.267 54.865 55.300 -0.279 0.000 1.055 481 M CB 0.162 32.574 32.600 -0.313 0.000 1.670 481 M HN 0.226 nan 8.290 nan 0.000 0.447 482 P HA 0.071 nan 4.420 nan 0.000 0.279 482 P C -0.758 176.255 177.300 -0.478 0.000 1.282 482 P CA -0.722 62.251 63.100 -0.211 0.000 0.788 482 P CB 0.504 32.122 31.700 -0.137 0.000 1.139 483 C N 1.848 120.637 119.300 -0.850 0.000 2.638 483 C HA 0.180 4.639 4.460 -0.002 0.000 0.410 483 C C -1.891 172.951 174.990 -0.247 0.000 1.404 483 C CA -0.926 57.690 59.018 -0.671 0.000 1.651 483 C CB -1.798 25.669 27.740 -0.456 0.000 2.495 483 C HN 0.386 nan 8.230 nan 0.000 0.606 484 P HA 0.200 nan 4.420 nan 0.000 0.268 484 P C -2.493 174.779 177.300 -0.047 0.000 1.208 484 P CA -0.591 62.470 63.100 -0.066 0.000 0.777 484 P CB -0.126 31.554 31.700 -0.033 0.000 0.875 485 P HA 0.004 nan 4.420 nan 0.000 0.268 485 P C 0.139 177.442 177.300 0.005 0.000 1.204 485 P CA 0.547 63.638 63.100 -0.015 0.000 0.768 485 P CB 0.119 31.812 31.700 -0.012 0.000 0.842 486 E N -1.828 118.383 120.200 0.018 0.000 3.975 486 E HA -0.257 4.092 4.350 -0.002 0.000 0.342 486 E C 0.020 176.662 176.600 0.071 0.000 0.677 486 E CA 0.518 56.947 56.400 0.048 0.000 1.238 486 E CB -1.592 28.140 29.700 0.053 0.000 1.665 486 E HN 0.517 nan 8.360 nan 0.000 0.429 487 C N 2.128 121.454 119.300 0.044 0.000 2.514 487 C HA 0.378 4.837 4.460 -0.002 0.000 0.392 487 C C -2.101 172.936 174.990 0.078 0.000 1.294 487 C CA -1.713 57.338 59.018 0.055 0.000 1.957 487 C CB -0.143 27.608 27.740 0.019 0.000 2.541 487 C HN 0.046 nan 8.230 nan 0.000 0.569 488 P HA 0.264 nan 4.420 nan 0.000 0.271 488 P C 0.658 178.040 177.300 0.136 0.000 1.216 488 P CA 0.686 63.874 63.100 0.146 0.000 0.776 488 P CB 0.425 32.255 31.700 0.217 0.000 0.881 489 E N 2.111 122.378 120.200 0.112 0.000 2.114 489 E HA -0.289 4.060 4.350 -0.002 0.000 0.199 489 E C 1.929 178.617 176.600 0.146 0.000 1.008 489 E CA 2.486 58.959 56.400 0.122 0.000 0.810 489 E CB -1.579 28.174 29.700 0.089 0.000 0.739 489 E HN 0.614 nan 8.360 nan 0.000 0.456 490 S N 0.115 115.907 115.700 0.153 0.000 2.399 490 S HA -0.038 4.431 4.470 -0.002 0.000 0.231 490 S C 2.159 176.914 174.600 0.259 0.000 1.022 490 S CA 1.287 59.603 58.200 0.194 0.000 0.983 490 S CB -0.279 63.039 63.200 0.197 0.000 0.803 490 S HN 0.497 nan 8.310 nan 0.000 0.480 491 L N 0.550 121.933 121.223 0.268 0.000 2.217 491 L HA -0.051 4.288 4.340 -0.002 0.000 0.211 491 L C 2.843 179.718 176.870 0.007 0.000 1.107 491 L CA 1.568 56.489 54.840 0.134 0.000 0.783 491 L CB -0.490 41.572 42.059 0.005 0.000 0.919 491 L HN 0.599 nan 8.230 nan 0.000 0.442 492 H N -0.455 118.582 119.070 -0.055 0.000 2.403 492 H HA -0.150 4.405 4.556 -0.002 0.000 0.298 492 H C 1.445 176.665 175.328 -0.180 0.000 1.059 492 H CA 1.243 57.218 56.048 -0.123 0.000 1.363 492 H CB 0.417 30.143 29.762 -0.059 0.000 1.410 492 H HN 0.326 nan 8.280 nan 0.000 0.528 493 D N 1.090 121.377 120.400 -0.188 0.000 2.133 493 D HA -0.165 4.474 4.640 -0.002 0.000 0.195 493 D C 2.349 178.437 176.300 -0.355 0.000 0.997 493 D CA 0.655 54.505 54.000 -0.251 0.000 0.840 493 D CB -0.381 40.362 40.800 -0.094 0.000 0.947 493 D HN 0.314 nan 8.370 nan 0.000 0.452 494 L N 0.024 121.050 121.223 -0.328 0.000 2.131 494 L HA -0.121 4.218 4.340 -0.002 0.000 0.210 494 L C 2.264 178.803 176.870 -0.552 0.000 1.092 494 L CA 1.272 55.852 54.840 -0.434 0.000 0.759 494 L CB -0.206 41.596 42.059 -0.428 0.000 0.903 494 L HN -0.010 nan 8.230 nan 0.000 0.435 495 M N -2.346 116.829 119.600 -0.709 0.000 2.099 495 M HA -0.233 4.246 4.480 -0.002 0.000 0.262 495 M C 2.373 177.774 176.300 -1.499 0.000 1.067 495 M CA 1.722 56.257 55.300 -1.275 0.000 1.124 495 M CB -0.525 31.207 32.600 -1.446 0.000 1.353 495 M HN 0.332 nan 8.290 nan 0.000 0.410 496 C N 0.329 119.053 119.300 -0.960 0.000 2.413 496 C HA -0.163 4.296 4.460 -0.002 0.000 0.277 496 C C 2.644 177.401 174.990 -0.390 0.000 1.265 496 C CA 0.894 59.600 59.018 -0.521 0.000 1.752 496 C CB -1.222 26.279 27.740 -0.399 0.000 1.998 496 C HN 0.567 nan 8.230 nan 0.000 0.489 497 Q N -0.745 118.807 119.800 -0.413 0.000 2.124 497 Q HA -0.208 4.131 4.340 -0.002 0.000 0.202 497 Q C 2.271 178.074 176.000 -0.328 0.000 0.977 497 Q CA 1.776 57.385 55.803 -0.324 0.000 0.850 497 Q CB -0.308 28.226 28.738 -0.340 0.000 0.901 497 Q HN 0.716 nan 8.270 nan 0.000 0.429 498 C N -0.747 118.262 119.300 -0.485 0.000 2.448 498 C HA -0.072 4.387 4.460 -0.002 0.000 0.280 498 C C 1.187 175.990 174.990 -0.312 0.000 1.398 498 C CA -0.077 58.690 59.018 -0.419 0.000 1.774 498 C CB -0.682 26.737 27.740 -0.536 0.000 1.888 498 C HN 0.619 nan 8.230 nan 0.000 0.519 499 W N 1.110 122.147 121.300 -0.438 0.000 3.194 499 W HA 0.356 5.017 4.660 0.001 0.000 0.408 499 W C 0.766 177.171 176.519 -0.190 0.000 1.072 499 W CA -1.049 55.849 57.345 -0.745 0.000 1.953 499 W CB -1.066 27.788 29.460 -1.009 0.000 1.091 499 W HN 0.261 nan 8.180 nan 0.000 0.699 500 R N 1.166 121.738 120.500 0.120 0.000 2.585 500 R HA 0.117 4.456 4.340 -0.002 0.000 0.275 500 R C 1.907 178.372 176.300 0.274 0.000 1.018 500 R CA 1.080 57.267 56.100 0.144 0.000 1.072 500 R CB 0.618 30.945 30.300 0.046 0.000 0.953 500 R HN 0.101 nan 8.270 nan 0.000 0.419 501 K N 2.219 122.745 120.400 0.210 0.000 2.044 501 K HA -0.157 4.162 4.320 -0.002 0.000 0.210 501 K C 0.919 177.594 176.600 0.126 0.000 1.049 501 K CA 2.319 58.713 56.287 0.179 0.000 0.927 501 K CB -1.330 31.236 32.500 0.112 0.000 0.713 501 K HN 0.888 nan 8.250 nan 0.000 0.443 502 D N 1.363 121.815 120.400 0.087 0.000 2.365 502 D HA 0.431 5.070 4.640 -0.002 0.000 0.237 502 D C -1.577 174.757 176.300 0.058 0.000 1.190 502 D CA -1.211 52.822 54.000 0.054 0.000 0.867 502 D CB 0.600 41.416 40.800 0.026 0.000 1.050 502 D HN 0.224 nan 8.370 nan 0.000 0.491 503 P HA -0.201 nan 4.420 nan 0.000 0.217 503 P C 1.907 179.222 177.300 0.024 0.000 1.158 503 P CA 2.524 65.662 63.100 0.064 0.000 0.887 503 P CB 0.190 31.918 31.700 0.047 0.000 0.792 504 E N 0.294 120.499 120.200 0.009 0.000 2.204 504 E HA -0.230 4.119 4.350 -0.002 0.000 0.195 504 E C 1.829 178.409 176.600 -0.034 0.000 0.990 504 E CA 1.165 57.558 56.400 -0.012 0.000 0.821 504 E CB -1.213 28.481 29.700 -0.010 0.000 0.750 504 E HN 0.366 nan 8.360 nan 0.000 0.477 505 E N -0.343 119.839 120.200 -0.030 0.000 2.371 505 E HA 0.048 4.397 4.350 -0.002 0.000 0.194 505 E C 0.627 177.170 176.600 -0.095 0.000 1.012 505 E CA 0.020 56.385 56.400 -0.058 0.000 0.860 505 E CB -0.030 29.646 29.700 -0.040 0.000 0.811 505 E HN 0.341 nan 8.360 nan 0.000 0.502 506 R N 2.037 122.496 120.500 -0.070 0.000 2.640 506 R HA 0.026 4.365 4.340 -0.002 0.000 0.270 506 R C -2.109 174.075 176.300 -0.193 0.000 1.024 506 R CA -0.780 55.250 56.100 -0.116 0.000 1.085 506 R CB -0.061 30.212 30.300 -0.046 0.000 0.963 506 R HN -0.003 nan 8.270 nan 0.000 0.426 507 P HA -0.009 nan 4.420 nan 0.000 0.271 507 P C -0.464 176.665 177.300 -0.285 0.000 1.233 507 P CA -0.291 62.601 63.100 -0.348 0.000 0.789 507 P CB 0.458 31.886 31.700 -0.453 0.000 0.951 508 T N -1.967 112.475 114.554 -0.187 0.000 2.788 508 T HA 0.191 4.540 4.350 -0.002 0.000 0.287 508 T C 1.024 175.616 174.700 -0.181 0.000 1.007 508 T CA -0.103 61.914 62.100 -0.138 0.000 1.005 508 T CB -0.099 68.770 68.868 0.001 0.000 1.012 508 T HN 0.104 nan 8.240 nan 0.000 0.530 509 F N 0.824 120.744 119.950 -0.049 0.000 2.259 509 F HA 0.140 4.666 4.527 -0.002 0.000 0.298 509 F C 3.087 178.853 175.800 -0.056 0.000 1.088 509 F CA 1.506 59.434 58.000 -0.120 0.000 1.358 509 F CB -1.229 37.680 39.000 -0.151 0.000 1.040 509 F HN 0.873 nan 8.300 nan 0.000 0.505 510 E N -0.105 120.189 120.200 0.157 0.000 2.058 510 E HA -0.305 4.044 4.350 -0.002 0.000 0.194 510 E C 1.962 178.624 176.600 0.105 0.000 0.997 510 E CA 1.714 58.183 56.400 0.114 0.000 0.801 510 E CB -1.787 27.974 29.700 0.102 0.000 0.746 510 E HN 0.636 nan 8.360 nan 0.000 0.450 511 Y N 0.728 121.028 120.300 0.000 0.000 2.128 511 Y HA -0.153 4.396 4.550 -0.002 0.000 0.284 511 Y C 2.345 178.254 175.900 0.015 0.000 1.154 511 Y CA 2.167 60.265 58.100 -0.004 0.000 1.149 511 Y CB -0.202 38.224 38.460 -0.057 0.000 0.976 511 Y HN 0.197 nan 8.280 nan 0.000 0.505 512 L N 0.180 121.479 121.223 0.127 0.000 2.017 512 L HA -0.268 4.071 4.340 -0.002 0.000 0.208 512 L C 2.719 179.624 176.870 0.059 0.000 1.073 512 L CA 1.908 56.777 54.840 0.047 0.000 0.745 512 L CB -0.831 41.156 42.059 -0.120 0.000 0.894 512 L HN 0.345 nan 8.230 nan 0.000 0.432 513 Q N 0.271 120.098 119.800 0.045 0.000 2.045 513 Q HA -0.274 4.065 4.340 -0.002 0.000 0.206 513 Q C 2.247 178.273 176.000 0.045 0.000 0.991 513 Q CA 2.256 58.094 55.803 0.059 0.000 0.851 513 Q CB -0.135 28.639 28.738 0.060 0.000 0.911 513 Q HN 0.504 nan 8.270 nan 0.000 0.418 514 A N 0.128 122.948 122.820 -0.000 0.000 1.898 514 A HA -0.156 4.163 4.320 -0.002 0.000 0.216 514 A C 1.872 179.427 177.584 -0.048 0.000 1.181 514 A CA 1.218 53.235 52.037 -0.033 0.000 0.620 514 A CB -0.973 17.986 19.000 -0.067 0.000 0.819 514 A HN 0.654 nan 8.150 nan 0.000 0.442 515 F N 0.537 120.322 119.950 -0.274 0.000 2.171 515 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 515 F C 1.771 177.536 175.800 -0.059 0.000 1.090 515 F CA 1.616 59.472 58.000 -0.240 0.000 1.293 515 F CB -0.196 38.577 39.000 -0.379 0.000 1.013 515 F HN 0.136 nan 8.300 nan 0.000 0.486 516 L N 0.061 121.382 121.223 0.163 0.000 2.072 516 L HA -0.147 4.192 4.340 -0.002 0.000 0.205 516 L C 2.394 179.270 176.870 0.010 0.000 1.079 516 L CA 1.474 56.364 54.840 0.085 0.000 0.752 516 L CB -0.788 41.360 42.059 0.149 0.000 0.906 516 L HN 0.088 nan 8.230 nan 0.000 0.436 517 E N 0.016 120.232 120.200 0.027 0.000 2.160 517 E HA -0.232 4.117 4.350 -0.002 0.000 0.195 517 E C 0.904 177.514 176.600 0.016 0.000 0.991 517 E CA 1.328 57.749 56.400 0.035 0.000 0.810 517 E CB 0.021 29.739 29.700 0.030 0.000 0.742 517 E HN 0.442 nan 8.360 nan 0.000 0.466 518 D N -1.239 119.125 120.400 -0.061 0.000 2.369 518 D HA -0.015 4.624 4.640 -0.002 0.000 0.211 518 D C 0.958 177.145 176.300 -0.188 0.000 1.077 518 D CA -0.087 53.855 54.000 -0.097 0.000 0.842 518 D CB -0.016 40.707 40.800 -0.129 0.000 0.947 518 D HN 0.148 nan 8.370 nan 0.000 0.509 519 Y N 0.591 120.640 120.300 -0.418 0.000 2.102 519 Y HA -0.306 4.246 4.550 0.004 0.000 0.280 519 Y C 1.351 176.893 175.900 -0.598 0.000 1.178 519 Y CA 1.752 59.429 58.100 -0.705 0.000 1.146 519 Y CB -0.321 37.616 38.460 -0.872 0.000 0.968 519 Y HN -0.078 nan 8.280 nan 0.000 0.504 520 F N -1.351 118.543 119.950 -0.095 0.000 2.811 520 F HA -0.008 4.516 4.527 -0.004 0.000 0.301 520 F C 2.004 177.735 175.800 -0.114 0.000 1.151 520 F CA 1.182 59.117 58.000 -0.108 0.000 1.412 520 F CB -0.270 38.731 39.000 0.001 0.000 1.113 520 F HN -0.042 nan 8.300 nan 0.000 0.579 521 T N -2.650 111.886 114.554 -0.030 0.000 3.056 521 T HA -0.001 4.348 4.350 -0.002 0.000 0.241 521 T C 2.016 176.646 174.700 -0.117 0.000 1.006 521 T CA 0.814 62.889 62.100 -0.042 0.000 1.115 521 T CB -0.001 68.856 68.868 -0.018 0.000 0.939 521 T HN 0.003 nan 8.240 nan 0.000 0.462 522 S N 0.884 116.466 115.700 -0.197 0.000 2.458 522 S HA 0.066 4.535 4.470 -0.002 0.000 0.223 522 S C 1.908 176.349 174.600 -0.265 0.000 1.019 522 S CA 0.719 58.798 58.200 -0.201 0.000 0.937 522 S CB 0.032 63.109 63.200 -0.204 0.000 0.788 522 S HN 0.456 nan 8.310 nan 0.000 0.511 523 T N 0.367 114.652 114.554 -0.450 0.000 3.098 523 T HA 0.211 4.560 4.350 -0.002 0.000 0.246 523 T C 0.190 174.576 174.700 -0.523 0.000 0.983 523 T CA 0.172 61.949 62.100 -0.539 0.000 1.094 523 T CB 0.279 68.588 68.868 -0.930 0.000 1.035 523 T HN 0.004 nan 8.240 nan 0.000 0.456 524 E N 1.792 121.584 120.200 -0.679 0.000 3.568 524 E HA 0.232 4.581 4.350 -0.002 0.000 0.213 524 E C -2.115 174.432 176.600 -0.089 0.000 1.197 524 E CA -1.625 54.547 56.400 -0.380 0.000 1.126 524 E CB 1.384 30.796 29.700 -0.481 0.000 1.285 524 E HN 0.300 nan 8.360 nan 0.000 0.418 525 P HA -0.065 nan 4.420 nan 0.000 0.231 525 P C 0.825 178.178 177.300 0.089 0.000 1.168 525 P CA 0.790 63.914 63.100 0.039 0.000 0.779 525 P CB 0.323 32.018 31.700 -0.007 0.000 0.844 526 Q N -0.349 119.498 119.800 0.077 0.000 2.237 526 Q HA 0.096 4.435 4.340 -0.002 0.000 0.252 526 Q C -0.100 175.968 176.000 0.113 0.000 0.877 526 Q CA -0.820 55.025 55.803 0.070 0.000 1.011 526 Q CB -1.521 27.237 28.738 0.033 0.000 1.118 526 Q HN 0.358 nan 8.270 nan 0.000 0.458 527 Y N 1.792 122.145 120.300 0.087 0.000 2.544 527 Y HA 0.409 4.956 4.550 -0.004 0.000 0.330 527 Y C -0.259 175.690 175.900 0.083 0.000 1.136 527 Y CA -0.292 57.888 58.100 0.133 0.000 1.417 527 Y CB 1.021 39.663 38.460 0.304 0.000 1.229 527 Y HN 0.249 nan 8.280 nan 0.000 0.532 528 Q N 8.444 127.862 119.800 -0.637 0.000 2.333 528 Q HA 0.441 4.780 4.340 -0.002 0.000 0.267 528 Q C -2.460 173.027 176.000 -0.856 0.000 1.012 528 Q CA -2.661 52.756 55.803 -0.644 0.000 0.824 528 Q CB 1.441 30.023 28.738 -0.259 0.000 1.290 528 Q HN 0.556 nan 8.270 nan 0.000 0.449 529 P HA 0.219 nan 4.420 nan 0.000 0.268 529 P C -0.290 176.945 177.300 -0.109 0.000 1.208 529 P CA 0.016 62.942 63.100 -0.289 0.000 0.777 529 P CB 0.891 32.525 31.700 -0.111 0.000 0.875 530 G N -0.368 108.440 108.800 0.012 0.000 3.251 530 G HA2 0.512 4.471 3.960 -0.002 0.000 0.248 530 G HA3 0.512 4.471 3.960 -0.002 0.000 0.248 530 G C 0.807 175.722 174.900 0.024 0.000 1.320 530 G CA 0.128 45.238 45.100 0.017 0.000 0.982 530 G HN 0.374 nan 8.290 nan 0.000 0.575 531 E N -0.566 119.644 120.200 0.017 0.000 2.216 531 E HA -0.027 4.322 4.350 -0.002 0.000 0.192 531 E C 1.723 178.327 176.600 0.007 0.000 0.988 531 E CA 1.593 57.998 56.400 0.008 0.000 0.834 531 E CB -0.318 29.381 29.700 -0.001 0.000 0.772 531 E HN 0.422 nan 8.360 nan 0.000 0.479 532 N N -1.564 117.148 118.700 0.019 0.000 2.445 532 N HA 0.250 4.989 4.740 -0.002 0.000 0.204 532 N C 0.416 175.952 175.510 0.043 0.000 1.098 532 N CA 0.162 53.220 53.050 0.014 0.000 0.859 532 N CB 1.096 39.584 38.487 0.002 0.000 1.249 532 N HN 0.300 nan 8.380 nan 0.000 0.462 533 L N 0.000 121.272 121.223 0.082 0.000 2.949 533 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 533 L CA 0.000 54.919 54.840 0.131 0.000 0.813 533 L CB 0.000 42.126 42.059 0.112 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502