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 1ndm_1_B DATA FIRST_RESID 301 DATA SEQUENCE EVQLQESGPS LVKPSQTLSL TcSVTGDSIT SDYWSWIRKF PGNKLEYMGY DATA SEQUENCE ISYSGSTYYH PSLKSRISIT RDTSKNQYYL QLNSVTTEDT ATYYcARWEM DATA SEQUENCE DYWGQGTSVT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLXTWXXXXN SGSLSSGXVH TFPAVLQSXX DLYTLSSSVT VTSSXTWPXS DATA SEQUENCE QSITXcNVAH PASSTKVDKK I 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 301 E HA 0.000 nan 4.350 nan 0.000 0.291 301 E C 0.000 176.417 176.600 -0.305 0.000 1.382 301 E CA 0.000 56.281 56.400 -0.198 0.000 0.976 301 E CB 0.000 29.656 29.700 -0.073 0.000 0.812 302 V N 2.770 122.294 119.914 -0.650 0.000 2.815 302 V HA 0.648 4.768 4.120 0.000 0.000 0.314 302 V C -1.366 174.552 176.094 -0.292 0.000 1.064 302 V CA -0.143 61.925 62.300 -0.386 0.000 0.952 302 V CB 1.906 33.581 31.823 -0.247 0.000 1.020 302 V HN 0.771 nan 8.190 nan 0.000 0.439 303 Q N 3.917 123.664 119.800 -0.088 0.000 2.375 303 Q HA 0.699 5.039 4.340 0.000 0.000 0.271 303 Q C -1.910 174.105 176.000 0.025 0.000 1.074 303 Q CA -0.648 55.154 55.803 -0.000 0.000 0.808 303 Q CB 2.454 31.193 28.738 0.000 0.000 1.327 303 Q HN 0.629 nan 8.270 nan 0.000 0.441 304 L N 1.459 122.724 121.223 0.069 0.000 2.371 304 L HA 0.575 4.915 4.340 0.000 0.000 0.262 304 L C -0.913 175.977 176.870 0.035 0.000 1.006 304 L CA -0.474 54.386 54.840 0.033 0.000 0.818 304 L CB 2.227 44.333 42.059 0.078 0.000 1.354 304 L HN 0.573 nan 8.230 nan 0.000 0.415 305 Q N 0.868 120.658 119.800 -0.018 0.000 2.313 305 Q HA 0.503 4.843 4.340 0.000 0.000 0.260 305 Q C -1.654 174.345 176.000 -0.002 0.000 0.972 305 Q CA -0.639 55.172 55.803 0.015 0.000 0.886 305 Q CB 1.997 30.745 28.738 0.017 0.000 1.373 305 Q HN 0.617 nan 8.270 nan 0.000 0.416 306 E N 1.110 121.345 120.200 0.059 0.000 2.313 306 E HA 0.619 4.969 4.350 0.000 0.000 0.272 306 E C -1.062 175.585 176.600 0.078 0.000 1.038 306 E CA -0.230 56.238 56.400 0.113 0.000 0.863 306 E CB 1.680 31.512 29.700 0.220 0.000 1.060 306 E HN 0.536 nan 8.360 nan 0.000 0.402 307 S N 0.095 115.840 115.700 0.075 0.000 2.535 307 S HA 0.882 5.352 4.470 0.000 0.000 0.272 307 S C -0.304 174.306 174.600 0.016 0.000 1.149 307 S CA -0.433 57.788 58.200 0.035 0.000 0.888 307 S CB 1.715 64.930 63.200 0.025 0.000 1.110 307 S HN 0.908 nan 8.310 nan 0.000 0.463 308 G N 1.091 109.883 108.800 -0.013 0.000 2.339 308 G HA2 0.502 4.462 3.960 0.000 0.000 0.302 308 G HA3 0.502 4.462 3.960 0.000 0.000 0.302 308 G C -3.505 171.362 174.900 -0.054 0.000 1.425 308 G CA -0.792 44.282 45.100 -0.042 0.000 0.899 308 G HN 0.738 nan 8.290 nan 0.000 0.619 309 P HA 0.141 nan 4.420 nan 0.000 0.263 309 P C 1.078 178.344 177.300 -0.058 0.000 1.175 309 P CA 0.591 63.658 63.100 -0.054 0.000 0.761 309 P CB 0.810 32.478 31.700 -0.053 0.000 0.794 310 S N 1.836 117.510 115.700 -0.045 0.000 2.528 310 S HA 0.108 4.578 4.470 0.000 0.000 0.219 310 S C 0.381 174.967 174.600 -0.023 0.000 0.985 310 S CA -0.043 58.134 58.200 -0.038 0.000 0.914 310 S CB -0.172 63.000 63.200 -0.047 0.000 0.776 310 S HN 0.344 nan 8.310 nan 0.000 0.526 311 L N 1.541 122.755 121.223 -0.015 0.000 2.385 311 L HA 0.777 5.117 4.340 0.000 0.000 0.273 311 L C -1.374 175.514 176.870 0.030 0.000 0.990 311 L CA -0.762 54.094 54.840 0.028 0.000 0.821 311 L CB 2.149 44.232 42.059 0.039 0.000 1.279 311 L HN 0.014 nan 8.230 nan 0.000 0.412 312 V N 4.447 124.391 119.914 0.050 0.000 2.709 312 V HA 0.517 4.637 4.120 0.000 0.000 0.308 312 V C -0.352 175.774 176.094 0.054 0.000 1.062 312 V CA -0.945 61.371 62.300 0.026 0.000 0.901 312 V CB 2.212 34.027 31.823 -0.013 0.000 1.003 312 V HN 0.704 nan 8.190 nan 0.000 0.425 313 K N 3.822 124.244 120.400 0.037 0.000 2.118 313 K HA 0.447 4.767 4.320 0.000 0.000 0.264 313 K C -2.624 173.987 176.600 0.019 0.000 1.000 313 K CA -1.643 54.665 56.287 0.035 0.000 0.929 313 K CB 0.941 33.455 32.500 0.024 0.000 1.021 313 K HN 0.354 nan 8.250 nan 0.000 0.463 314 P HA -0.147 nan 4.420 nan 0.000 0.264 314 P C 0.191 177.490 177.300 -0.001 0.000 1.183 314 P CA 0.790 63.894 63.100 0.008 0.000 0.763 314 P CB 0.601 32.301 31.700 0.000 0.000 0.807 315 S N 0.071 115.769 115.700 -0.003 0.000 2.361 315 S HA -0.220 4.250 4.470 0.000 0.000 0.247 315 S C 0.570 175.162 174.600 -0.015 0.000 1.218 315 S CA 0.757 58.951 58.200 -0.009 0.000 1.502 315 S CB -1.871 61.323 63.200 -0.010 0.000 1.893 315 S HN 0.473 nan 8.310 nan 0.000 0.610 316 Q N 2.788 122.579 119.800 -0.014 0.000 2.396 316 Q HA 0.582 4.923 4.340 0.000 0.000 0.221 316 Q C 0.526 176.506 176.000 -0.034 0.000 1.025 316 Q CA 0.789 56.579 55.803 -0.023 0.000 0.946 316 Q CB 0.556 29.282 28.738 -0.019 0.000 1.224 316 Q HN 0.797 nan 8.270 nan 0.000 0.539 317 T N -1.780 112.745 114.554 -0.048 0.000 2.799 317 T HA 0.593 4.943 4.350 0.000 0.000 0.286 317 T C 0.066 174.712 174.700 -0.089 0.000 0.973 317 T CA -0.856 61.203 62.100 -0.067 0.000 1.035 317 T CB 0.632 69.458 68.868 -0.070 0.000 0.932 317 T HN 0.477 nan 8.240 nan 0.000 0.469 318 L N 2.646 123.799 121.223 -0.117 0.000 2.292 318 L HA 0.629 4.969 4.340 0.000 0.000 0.284 318 L C -0.546 176.195 176.870 -0.215 0.000 1.065 318 L CA -0.170 54.567 54.840 -0.172 0.000 0.806 318 L CB 1.050 42.981 42.059 -0.214 0.000 1.175 318 L HN 0.789 nan 8.230 nan 0.000 0.431 319 S N 5.774 121.347 115.700 -0.212 0.000 2.521 319 S HA 0.730 5.200 4.470 0.000 0.000 0.295 319 S C -0.810 173.658 174.600 -0.221 0.000 1.098 319 S CA -0.573 57.502 58.200 -0.208 0.000 0.999 319 S CB 1.806 64.919 63.200 -0.145 0.000 1.034 319 S HN 0.542 nan 8.310 nan 0.000 0.483 320 L N 1.648 122.724 121.223 -0.246 0.000 2.393 320 L HA 0.655 4.996 4.340 0.000 0.000 0.260 320 L C -0.627 176.265 176.870 0.037 0.000 1.002 320 L CA -0.649 54.084 54.840 -0.179 0.000 0.818 320 L CB 2.719 44.552 42.059 -0.377 0.000 1.369 320 L HN 0.526 nan 8.230 nan 0.000 0.412 321 T N 0.225 114.868 114.554 0.149 0.000 2.841 321 T HA 0.310 4.660 4.350 0.000 0.000 0.283 321 T C -1.147 173.608 174.700 0.091 0.000 1.000 321 T CA -0.351 61.862 62.100 0.188 0.000 0.977 321 T CB 1.700 70.680 68.868 0.187 0.000 0.979 321 T HN 0.585 nan 8.240 nan 0.000 0.446 322 c N 3.629 122.123 118.600 -0.177 0.000 2.293 322 c HA 0.664 5.235 4.570 0.000 0.000 0.323 322 c C 0.174 174.012 174.090 -0.420 0.000 1.240 322 c CA -0.455 55.622 56.329 -0.420 0.000 1.497 322 c CB -0.998 40.845 42.510 -1.112 0.000 2.171 322 c HN 0.895 nan 8.230 nan 0.000 0.465 323 S N 4.103 119.664 115.700 -0.232 0.000 2.499 323 S HA 0.624 5.094 4.470 0.000 0.000 0.279 323 S C -0.317 174.175 174.600 -0.180 0.000 1.219 323 S CA -0.482 57.608 58.200 -0.184 0.000 1.062 323 S CB 1.326 64.468 63.200 -0.096 0.000 0.978 323 S HN 0.690 nan 8.310 nan 0.000 0.489 324 V N 3.168 122.960 119.914 -0.203 0.000 2.628 324 V HA 0.750 4.870 4.120 0.000 0.000 0.306 324 V C 0.139 176.167 176.094 -0.110 0.000 1.045 324 V CA -0.748 61.441 62.300 -0.185 0.000 0.905 324 V CB 2.005 33.607 31.823 -0.369 0.000 0.997 324 V HN 1.021 nan 8.190 nan 0.000 0.436 325 T N -0.367 114.149 114.554 -0.063 0.000 2.909 325 T HA 0.716 5.066 4.350 0.000 0.000 0.299 325 T C 0.580 175.261 174.700 -0.032 0.000 1.073 325 T CA 0.077 62.153 62.100 -0.040 0.000 0.999 325 T CB 1.789 70.638 68.868 -0.032 0.000 1.098 325 T HN 1.811 nan 8.240 nan 0.000 0.477 326 G N 0.979 109.766 108.800 -0.022 0.000 2.194 326 G HA2 -0.058 3.902 3.960 0.000 0.000 0.236 326 G HA3 -0.058 3.902 3.960 0.000 0.000 0.236 326 G C -0.300 174.601 174.900 0.002 0.000 0.987 326 G CA 0.231 45.314 45.100 -0.029 0.000 0.635 326 G HN 1.205 nan 8.290 nan 0.000 0.520 327 D N -0.830 119.598 120.400 0.046 0.000 2.746 327 D HA 0.459 5.099 4.640 0.000 0.000 0.211 327 D C -0.126 176.261 176.300 0.146 0.000 1.242 327 D CA 0.445 54.511 54.000 0.110 0.000 0.790 327 D CB 0.951 41.854 40.800 0.172 0.000 1.744 327 D HN 0.351 nan 8.370 nan 0.000 0.520 328 S N 3.065 118.845 115.700 0.133 0.000 2.549 328 S HA 0.066 4.536 4.470 0.000 0.000 0.286 328 S C 1.469 176.201 174.600 0.220 0.000 1.314 328 S CA -0.374 57.899 58.200 0.122 0.000 1.062 328 S CB 0.334 63.594 63.200 0.099 0.000 0.865 328 S HN 0.460 nan 8.310 nan 0.000 0.498 329 I N 4.961 125.583 120.570 0.087 0.000 2.179 329 I HA -0.129 4.041 4.170 0.000 0.000 0.242 329 I C 2.717 179.005 176.117 0.284 0.000 1.088 329 I CA 2.356 63.674 61.300 0.030 0.000 1.357 329 I CB -0.774 37.102 38.000 -0.207 0.000 1.051 329 I HN 0.950 nan 8.210 nan 0.000 0.409 330 T N -3.530 111.128 114.554 0.174 0.000 3.072 330 T HA -0.056 4.294 4.350 0.000 0.000 0.266 330 T C 1.642 176.466 174.700 0.207 0.000 1.127 330 T CA 0.941 63.148 62.100 0.178 0.000 1.107 330 T CB -0.487 68.448 68.868 0.112 0.000 0.910 330 T HN 0.214 nan 8.240 nan 0.000 0.513 331 S N 0.825 116.662 115.700 0.228 0.000 2.677 331 S HA 0.296 4.766 4.470 0.000 0.000 0.246 331 S C -0.570 174.147 174.600 0.196 0.000 1.005 331 S CA -0.650 57.659 58.200 0.180 0.000 1.062 331 S CB -0.625 62.656 63.200 0.135 0.000 0.778 331 S HN 0.557 nan 8.310 nan 0.000 0.461 332 D N -0.818 119.742 120.400 0.267 0.000 2.804 332 D HA 0.187 4.827 4.640 0.000 0.000 0.309 332 D C -2.028 174.279 176.300 0.011 0.000 1.311 332 D CA -0.380 53.666 54.000 0.075 0.000 0.765 332 D CB 0.603 41.282 40.800 -0.201 0.000 1.293 332 D HN 0.043 nan 8.370 nan 0.000 0.434 333 Y N 0.042 119.959 120.300 -0.639 0.000 2.330 333 Y HA 0.549 5.099 4.550 0.000 0.000 0.336 333 Y C -0.239 175.156 175.900 -0.842 0.000 1.036 333 Y CA -0.738 57.056 58.100 -0.510 0.000 1.125 333 Y CB 0.917 39.085 38.460 -0.487 0.000 1.194 333 Y HN 0.147 nan 8.280 nan 0.000 0.469 334 W N 0.838 122.150 121.300 0.020 0.000 2.844 334 W HA 0.729 5.389 4.660 0.000 0.000 0.340 334 W C -0.562 175.900 176.519 -0.095 0.000 1.093 334 W CA -0.548 56.646 57.345 -0.252 0.000 1.212 334 W CB 1.957 30.797 29.460 -1.033 0.000 1.422 334 W HN 0.299 nan 8.180 nan 0.000 0.515 335 S N 0.302 116.081 115.700 0.131 0.000 2.709 335 S HA 0.653 5.123 4.470 0.000 0.000 0.302 335 S C -1.870 172.671 174.600 -0.098 0.000 1.127 335 S CA -0.877 57.394 58.200 0.119 0.000 0.905 335 S CB 1.577 64.788 63.200 0.018 0.000 1.151 335 S HN 0.454 nan 8.310 nan 0.000 0.510 336 W N 0.857 122.211 121.300 0.088 0.000 2.830 336 W HA 0.672 5.332 4.660 0.000 0.000 0.335 336 W C -1.429 175.025 176.519 -0.107 0.000 1.043 336 W CA -0.310 57.091 57.345 0.092 0.000 1.239 336 W CB 1.052 30.646 29.460 0.224 0.000 1.378 336 W HN 0.337 nan 8.180 nan 0.000 0.456 337 I N 3.956 124.643 120.570 0.195 0.000 2.608 337 I HA 0.533 4.703 4.170 0.000 0.000 0.295 337 I C -0.181 176.070 176.117 0.223 0.000 1.049 337 I CA -1.192 60.171 61.300 0.106 0.000 1.063 337 I CB 1.889 39.938 38.000 0.080 0.000 1.248 337 I HN 0.353 nan 8.210 nan 0.000 0.424 338 R N 4.243 124.730 120.500 -0.022 0.000 2.807 338 R HA 0.713 5.053 4.340 0.000 0.000 0.276 338 R C -1.289 174.786 176.300 -0.376 0.000 0.979 338 R CA -0.964 54.901 56.100 -0.391 0.000 0.928 338 R CB 2.185 31.952 30.300 -0.887 0.000 1.191 338 R HN 0.577 nan 8.270 nan 0.000 0.471 339 K N 3.204 123.376 120.400 -0.380 0.000 2.413 339 K HA 0.293 4.613 4.320 0.000 0.000 0.257 339 K C -1.357 175.053 176.600 -0.316 0.000 0.946 339 K CA -0.625 55.535 56.287 -0.213 0.000 0.823 339 K CB 0.936 33.528 32.500 0.154 0.000 1.109 339 K HN 0.394 nan 8.250 nan 0.000 0.427 340 F N 4.239 124.197 119.950 0.012 0.000 2.406 340 F HA 0.257 4.784 4.527 0.000 0.000 0.327 340 F C -1.205 174.616 175.800 0.034 0.000 1.153 340 F CA -2.050 55.954 58.000 0.008 0.000 1.218 340 F CB 0.295 39.303 39.000 0.015 0.000 1.215 340 F HN 0.554 nan 8.300 nan 0.000 0.570 341 P HA -0.163 nan 4.420 nan 0.000 0.217 341 P C 1.330 178.715 177.300 0.141 0.000 1.151 341 P CA 1.829 65.026 63.100 0.163 0.000 0.849 341 P CB 0.006 31.799 31.700 0.153 0.000 0.787 342 G N -1.502 107.391 108.800 0.154 0.000 3.210 342 G HA2 -0.087 3.873 3.960 0.000 0.000 0.220 342 G HA3 -0.087 3.873 3.960 0.000 0.000 0.220 342 G C 0.442 175.415 174.900 0.122 0.000 1.200 342 G CA 0.036 45.205 45.100 0.116 0.000 0.834 342 G HN 0.117 nan 8.290 nan 0.000 0.524 343 N N -0.930 117.852 118.700 0.137 0.000 2.961 343 N HA -0.157 4.583 4.740 0.000 0.000 0.223 343 N C 0.521 176.112 175.510 0.134 0.000 0.866 343 N CA 1.249 54.369 53.050 0.116 0.000 1.030 343 N CB -0.790 37.746 38.487 0.081 0.000 1.037 343 N HN 0.476 nan 8.380 nan 0.000 0.608 344 K N 1.152 121.667 120.400 0.192 0.000 2.448 344 K HA 0.183 4.503 4.320 0.000 0.000 0.278 344 K C 0.465 177.201 176.600 0.227 0.000 1.009 344 K CA 0.358 56.782 56.287 0.227 0.000 0.995 344 K CB 0.498 33.170 32.500 0.287 0.000 0.917 344 K HN 0.138 nan 8.250 nan 0.000 0.481 345 L N 2.479 123.804 121.223 0.170 0.000 2.309 345 L HA 0.326 4.666 4.340 0.000 0.000 0.282 345 L C 0.092 177.070 176.870 0.181 0.000 1.036 345 L CA -0.347 54.566 54.840 0.122 0.000 0.806 345 L CB 1.349 43.486 42.059 0.131 0.000 1.220 345 L HN 0.646 nan 8.230 nan 0.000 0.429 346 E N 2.069 122.335 120.200 0.110 0.000 2.224 346 E HA 0.202 4.553 4.350 0.000 0.000 0.265 346 E C -1.759 175.004 176.600 0.272 0.000 0.878 346 E CA -0.747 55.795 56.400 0.236 0.000 0.759 346 E CB 1.661 31.502 29.700 0.234 0.000 1.164 346 E HN 0.475 nan 8.360 nan 0.000 0.414 347 Y N 5.418 125.902 120.300 0.307 0.000 2.436 347 Y HA 0.117 4.667 4.550 0.000 0.000 0.343 347 Y C 1.065 177.211 175.900 0.411 0.000 1.008 347 Y CA 0.110 58.396 58.100 0.310 0.000 1.241 347 Y CB 0.682 39.289 38.460 0.246 0.000 1.153 347 Y HN 0.705 nan 8.280 nan 0.000 0.521 348 M N 3.750 123.559 119.600 0.348 0.000 2.193 348 M HA 0.174 4.654 4.480 0.000 0.000 0.265 348 M C 0.947 177.603 176.300 0.593 0.000 1.071 348 M CA 1.363 56.925 55.300 0.436 0.000 1.140 348 M CB 0.050 32.853 32.600 0.339 0.000 1.369 348 M HN 0.824 nan 8.290 nan 0.000 0.423 349 G N -0.903 108.292 108.800 0.658 0.000 2.321 349 G HA2 0.354 4.314 3.960 0.000 0.000 0.298 349 G HA3 0.354 4.314 3.960 0.000 0.000 0.298 349 G C -2.231 173.124 174.900 0.758 0.000 1.385 349 G CA -0.838 44.696 45.100 0.724 0.000 0.856 349 G HN 0.324 nan 8.290 nan 0.000 0.584 350 Y N -1.453 119.146 120.300 0.499 0.000 2.625 350 Y HA 0.860 5.410 4.550 0.000 0.000 0.338 350 Y C -1.217 174.808 175.900 0.209 0.000 1.123 350 Y CA -1.665 56.669 58.100 0.389 0.000 1.046 350 Y CB 1.663 40.410 38.460 0.478 0.000 1.299 350 Y HN 0.842 nan 8.280 nan 0.000 0.464 351 I N 2.818 123.567 120.570 0.298 0.000 2.569 351 I HA 0.710 4.880 4.170 0.000 0.000 0.296 351 I C -0.625 175.511 176.117 0.032 0.000 1.028 351 I CA -0.527 60.814 61.300 0.069 0.000 1.082 351 I CB 1.911 39.966 38.000 0.092 0.000 1.264 351 I HN 0.998 nan 8.210 nan 0.000 0.429 352 S N 4.666 120.222 115.700 -0.240 0.000 2.801 352 S HA 0.309 4.779 4.470 0.000 0.000 0.312 352 S C 0.795 175.108 174.600 -0.479 0.000 1.112 352 S CA -0.270 57.482 58.200 -0.747 0.000 0.943 352 S CB 0.602 63.042 63.200 -1.266 0.000 1.269 352 S HN 0.758 nan 8.310 nan 0.000 0.558 353 Y N 1.011 121.020 120.300 -0.486 0.000 2.151 353 Y HA -0.101 4.449 4.550 0.000 0.000 0.284 353 Y C 2.301 178.146 175.900 -0.091 0.000 1.166 353 Y CA 1.755 59.773 58.100 -0.136 0.000 1.163 353 Y CB -1.469 36.984 38.460 -0.011 0.000 0.974 353 Y HN 0.635 nan 8.280 nan 0.000 0.511 354 S N -0.449 114.818 115.700 -0.722 0.000 2.555 354 S HA 0.223 4.693 4.470 0.000 0.000 0.230 354 S C 1.834 176.316 174.600 -0.196 0.000 0.978 354 S CA 0.618 58.604 58.200 -0.357 0.000 0.934 354 S CB -0.734 62.164 63.200 -0.504 0.000 0.766 354 S HN 1.307 nan 8.310 nan 0.000 0.533 355 G N 1.035 109.713 108.800 -0.203 0.000 2.176 355 G HA2 -0.262 3.698 3.960 0.000 0.000 0.232 355 G HA3 -0.262 3.698 3.960 0.000 0.000 0.232 355 G C 0.178 174.977 174.900 -0.169 0.000 0.986 355 G CA 0.053 45.082 45.100 -0.118 0.000 0.643 355 G HN 1.368 nan 8.290 nan 0.000 0.522 356 S N 0.592 116.132 115.700 -0.268 0.000 2.562 356 S HA 0.614 5.084 4.470 0.000 0.000 0.281 356 S C 0.323 174.700 174.600 -0.372 0.000 1.333 356 S CA 0.838 58.842 58.200 -0.327 0.000 1.052 356 S CB 1.599 64.576 63.200 -0.372 0.000 0.884 356 S HN 1.562 nan 8.310 nan 0.000 0.506 357 T N -0.324 113.926 114.554 -0.508 0.000 2.924 357 T HA 0.630 4.980 4.350 0.000 0.000 0.291 357 T C -1.426 172.687 174.700 -0.978 0.000 1.045 357 T CA -0.708 61.008 62.100 -0.640 0.000 1.015 357 T CB 0.742 69.210 68.868 -0.667 0.000 1.103 357 T HN 0.627 nan 8.240 nan 0.000 0.496 358 Y N 0.549 120.313 120.300 -0.894 0.000 2.326 358 Y HA 0.563 5.113 4.550 0.000 0.000 0.329 358 Y C -1.105 174.537 175.900 -0.431 0.000 0.973 358 Y CA -0.985 56.709 58.100 -0.677 0.000 1.162 358 Y CB 1.511 39.498 38.460 -0.788 0.000 1.147 358 Y HN 0.625 nan 8.280 nan 0.000 0.456 359 Y N 0.948 121.310 120.300 0.102 0.000 2.446 359 Y HA 0.294 4.844 4.550 0.000 0.000 0.338 359 Y C 0.109 176.158 175.900 0.249 0.000 1.055 359 Y CA -1.651 56.559 58.100 0.184 0.000 1.101 359 Y CB 0.944 39.480 38.460 0.127 0.000 1.221 359 Y HN 0.585 nan 8.280 nan 0.000 0.460 360 H N 5.154 124.451 119.070 0.378 0.000 2.819 360 H HA 0.106 4.662 4.556 0.000 0.000 0.303 360 H C -1.475 173.984 175.328 0.218 0.000 1.058 360 H CA -1.879 54.339 56.048 0.282 0.000 1.471 360 H CB 1.210 31.151 29.762 0.298 0.000 1.480 360 H HN 0.396 nan 8.280 nan 0.000 0.517 361 P HA -0.220 nan 4.420 nan 0.000 0.220 361 P C 1.259 178.700 177.300 0.235 0.000 1.144 361 P CA 1.332 64.623 63.100 0.317 0.000 0.800 361 P CB 0.166 32.016 31.700 0.250 0.000 0.772 362 S N -1.044 114.777 115.700 0.202 0.000 2.469 362 S HA -0.079 4.392 4.470 0.000 0.000 0.238 362 S C 1.662 176.249 174.600 -0.023 0.000 0.998 362 S CA 0.673 58.836 58.200 -0.062 0.000 0.957 362 S CB -1.061 61.870 63.200 -0.449 0.000 0.764 362 S HN -0.006 nan 8.310 nan 0.000 0.514 363 L N 1.020 122.267 121.223 0.040 0.000 2.591 363 L HA 0.347 4.687 4.340 0.000 0.000 0.228 363 L C 0.752 177.647 176.870 0.041 0.000 1.133 363 L CA 0.307 55.177 54.840 0.050 0.000 0.880 363 L CB -1.062 41.044 42.059 0.078 0.000 1.033 363 L HN 0.275 nan 8.230 nan 0.000 0.450 364 K N -0.274 120.161 120.400 0.058 0.000 3.177 364 K HA -0.264 4.057 4.320 0.000 0.000 0.266 364 K C 0.549 177.166 176.600 0.029 0.000 0.937 364 K CA 0.580 56.895 56.287 0.046 0.000 0.702 364 K CB -2.055 30.463 32.500 0.029 0.000 1.365 364 K HN 0.253 nan 8.250 nan 0.000 0.466 365 S N -1.875 113.846 115.700 0.035 0.000 3.587 365 S HA -0.244 4.226 4.470 0.000 0.000 0.337 365 S C 0.881 175.447 174.600 -0.057 0.000 1.119 365 S CA 1.635 59.834 58.200 -0.001 0.000 0.976 365 S CB -0.733 62.481 63.200 0.024 0.000 0.922 365 S HN 0.582 nan 8.310 nan 0.000 0.503 366 R N -0.130 120.327 120.500 -0.072 0.000 2.290 366 R HA 0.414 4.754 4.340 0.000 0.000 0.197 366 R C 0.908 177.119 176.300 -0.149 0.000 0.913 366 R CA 0.262 56.312 56.100 -0.083 0.000 1.040 366 R CB 0.510 30.784 30.300 -0.043 0.000 0.992 366 R HN 0.641 nan 8.270 nan 0.000 0.500 367 I N 0.400 120.819 120.570 -0.251 0.000 2.428 367 I HA 0.214 4.384 4.170 0.000 0.000 0.296 367 I C -0.787 174.938 176.117 -0.653 0.000 0.985 367 I CA -0.298 60.773 61.300 -0.380 0.000 1.260 367 I CB 1.558 39.356 38.000 -0.336 0.000 1.389 367 I HN -0.104 nan 8.210 nan 0.000 0.484 368 S N 7.715 123.189 115.700 -0.377 0.000 2.557 368 S HA 0.623 5.093 4.470 0.000 0.000 0.291 368 S C -0.934 173.694 174.600 0.048 0.000 1.116 368 S CA -0.677 57.406 58.200 -0.195 0.000 0.992 368 S CB 1.013 64.170 63.200 -0.072 0.000 1.028 368 S HN 0.528 nan 8.310 nan 0.000 0.484 369 I N 4.712 125.485 120.570 0.337 0.000 2.410 369 I HA 0.371 4.541 4.170 0.000 0.000 0.286 369 I C -0.104 176.247 176.117 0.390 0.000 1.009 369 I CA -0.427 61.146 61.300 0.455 0.000 1.111 369 I CB 2.036 40.423 38.000 0.645 0.000 1.262 369 I HN 0.743 nan 8.210 nan 0.000 0.443 370 T N 2.974 117.765 114.554 0.395 0.000 2.907 370 T HA 0.708 5.058 4.350 0.000 0.000 0.292 370 T C -0.483 174.432 174.700 0.359 0.000 1.043 370 T CA -1.064 61.238 62.100 0.337 0.000 1.003 370 T CB 2.062 71.115 68.868 0.308 0.000 1.084 370 T HN 0.686 nan 8.240 nan 0.000 0.483 371 R N 1.032 121.678 120.500 0.245 0.000 2.589 371 R HA 0.575 4.915 4.340 0.000 0.000 0.293 371 R C -0.840 175.563 176.300 0.172 0.000 0.963 371 R CA -0.894 55.299 56.100 0.155 0.000 0.905 371 R CB 1.135 31.489 30.300 0.091 0.000 1.144 371 R HN 0.660 nan 8.270 nan 0.000 0.459 372 D N 1.521 121.987 120.400 0.109 0.000 2.372 372 D HA 0.005 4.646 4.640 0.000 0.000 0.243 372 D C 0.278 176.644 176.300 0.110 0.000 1.121 372 D CA 0.092 54.213 54.000 0.202 0.000 0.898 372 D CB 1.586 42.498 40.800 0.186 0.000 1.202 372 D HN 0.608 nan 8.370 nan 0.000 0.428 373 T N 1.314 115.935 114.554 0.111 0.000 2.833 373 T HA -0.128 4.222 4.350 0.000 0.000 0.269 373 T C 1.365 176.098 174.700 0.054 0.000 1.054 373 T CA 1.756 63.900 62.100 0.074 0.000 1.135 373 T CB 0.031 68.937 68.868 0.064 0.000 0.869 373 T HN 0.540 nan 8.240 nan 0.000 0.466 374 S N -1.434 114.298 115.700 0.053 0.000 2.760 374 S HA 0.288 4.758 4.470 0.000 0.000 0.263 374 S C 0.937 175.552 174.600 0.025 0.000 1.007 374 S CA -0.696 57.525 58.200 0.035 0.000 1.358 374 S CB 0.088 63.308 63.200 0.033 0.000 1.228 374 S HN 0.275 nan 8.310 nan 0.000 0.684 375 K N 1.620 122.037 120.400 0.028 0.000 2.393 375 K HA 0.283 4.603 4.320 0.000 0.000 0.193 375 K C -0.045 176.537 176.600 -0.029 0.000 1.026 375 K CA 0.180 56.473 56.287 0.011 0.000 1.064 375 K CB -0.143 32.379 32.500 0.037 0.000 0.833 375 K HN 0.340 nan 8.250 nan 0.000 0.521 376 N N 2.167 120.838 118.700 -0.049 0.000 2.771 376 N HA -0.164 4.576 4.740 0.000 0.000 0.249 376 N C -1.687 173.722 175.510 -0.167 0.000 1.069 376 N CA 0.622 53.612 53.050 -0.099 0.000 0.688 376 N CB -0.690 37.752 38.487 -0.076 0.000 0.928 376 N HN 0.265 nan 8.380 nan 0.000 0.551 377 Q N 0.462 120.138 119.800 -0.205 0.000 2.320 377 Q HA 0.419 4.759 4.340 0.000 0.000 0.272 377 Q C -1.145 174.559 176.000 -0.493 0.000 1.023 377 Q CA -0.951 54.647 55.803 -0.341 0.000 0.855 377 Q CB 1.566 30.120 28.738 -0.306 0.000 1.367 377 Q HN 0.375 nan 8.270 nan 0.000 0.406 378 Y N -0.881 119.049 120.300 -0.617 0.000 2.621 378 Y HA 0.797 5.347 4.550 0.000 0.000 0.334 378 Y C -1.237 174.366 175.900 -0.496 0.000 1.074 378 Y CA -1.128 56.647 58.100 -0.542 0.000 1.149 378 Y CB 0.943 39.274 38.460 -0.215 0.000 1.302 378 Y HN 0.520 nan 8.280 nan 0.000 0.501 379 Y N 0.896 121.430 120.300 0.391 0.000 2.602 379 Y HA 0.669 5.219 4.550 0.000 0.000 0.342 379 Y C -1.126 174.929 175.900 0.258 0.000 1.029 379 Y CA -1.385 56.876 58.100 0.270 0.000 1.080 379 Y CB 1.997 40.516 38.460 0.099 0.000 1.284 379 Y HN 0.687 nan 8.280 nan 0.000 0.485 380 L N 1.681 122.875 121.223 -0.049 0.000 2.381 380 L HA 0.581 4.921 4.340 0.000 0.000 0.274 380 L C -1.455 175.219 176.870 -0.326 0.000 0.988 380 L CA -0.513 54.005 54.840 -0.536 0.000 0.824 380 L CB 1.892 42.957 42.059 -1.657 0.000 1.263 380 L HN 0.712 nan 8.230 nan 0.000 0.410 381 Q N 4.421 124.088 119.800 -0.221 0.000 2.304 381 Q HA 0.640 4.980 4.340 0.000 0.000 0.270 381 Q C -1.784 174.105 176.000 -0.184 0.000 1.035 381 Q CA -0.692 55.002 55.803 -0.183 0.000 0.781 381 Q CB 2.861 31.530 28.738 -0.114 0.000 1.261 381 Q HN 0.619 nan 8.270 nan 0.000 0.444 382 L N 3.416 124.535 121.223 -0.174 0.000 2.372 382 L HA 0.478 4.818 4.340 0.000 0.000 0.274 382 L C -1.161 175.653 176.870 -0.094 0.000 0.988 382 L CA -0.368 54.395 54.840 -0.129 0.000 0.833 382 L CB 1.411 43.406 42.059 -0.108 0.000 1.236 382 L HN 0.561 nan 8.230 nan 0.000 0.410 383 N N 2.129 120.782 118.700 -0.078 0.000 2.408 383 N HA 0.259 4.999 4.740 0.000 0.000 0.260 383 N C -0.062 175.427 175.510 -0.036 0.000 1.242 383 N CA -0.156 52.860 53.050 -0.057 0.000 0.959 383 N CB 0.705 39.160 38.487 -0.053 0.000 1.201 383 N HN 0.572 nan 8.380 nan 0.000 0.511 384 S N -1.557 114.126 115.700 -0.028 0.000 3.336 384 S HA -0.119 4.351 4.470 0.000 0.000 0.362 384 S C 0.520 175.117 174.600 -0.005 0.000 0.941 384 S CA 0.326 58.516 58.200 -0.016 0.000 1.297 384 S CB -2.086 61.106 63.200 -0.014 0.000 0.915 384 S HN 0.547 nan 8.310 nan 0.000 0.527 385 V N -0.709 119.204 119.914 -0.002 0.000 2.953 385 V HA 0.912 5.032 4.120 0.000 0.000 0.304 385 V C 0.632 176.740 176.094 0.023 0.000 1.073 385 V CA 0.043 62.354 62.300 0.019 0.000 1.064 385 V CB 1.650 33.486 31.823 0.022 0.000 1.047 385 V HN 0.827 nan 8.190 nan 0.000 0.478 386 T N -1.411 113.166 114.554 0.038 0.000 2.742 386 T HA 0.409 4.759 4.350 0.000 0.000 0.282 386 T C 1.028 175.761 174.700 0.054 0.000 1.025 386 T CA 0.149 62.268 62.100 0.032 0.000 1.020 386 T CB 1.025 69.904 68.868 0.018 0.000 1.317 386 T HN 1.184 nan 8.240 nan 0.000 0.538 387 T N -1.704 112.877 114.554 0.045 0.000 3.025 387 T HA -0.013 4.337 4.350 0.000 0.000 0.270 387 T C 1.227 175.973 174.700 0.077 0.000 1.126 387 T CA 1.207 63.346 62.100 0.065 0.000 1.105 387 T CB -0.626 68.265 68.868 0.039 0.000 0.884 387 T HN 0.636 nan 8.240 nan 0.000 0.522 388 E N 1.434 121.665 120.200 0.053 0.000 2.347 388 E HA -0.016 4.334 4.350 0.000 0.000 0.196 388 E C 1.430 178.112 176.600 0.137 0.000 1.008 388 E CA 0.652 57.073 56.400 0.034 0.000 0.852 388 E CB -0.145 29.542 29.700 -0.022 0.000 0.783 388 E HN 0.602 nan 8.360 nan 0.000 0.505 389 D N -0.172 120.336 120.400 0.179 0.000 2.339 389 D HA 0.006 4.647 4.640 0.000 0.000 0.217 389 D C -0.204 176.284 176.300 0.314 0.000 1.050 389 D CA 0.259 54.426 54.000 0.279 0.000 0.856 389 D CB 0.231 41.164 40.800 0.222 0.000 0.922 389 D HN -0.003 nan 8.370 nan 0.000 0.518 390 T N 1.614 116.321 114.554 0.254 0.000 2.784 390 T HA 0.438 4.788 4.350 0.000 0.000 0.291 390 T C 0.263 175.106 174.700 0.237 0.000 0.942 390 T CA 0.031 62.275 62.100 0.240 0.000 1.161 390 T CB 0.890 69.879 68.868 0.202 0.000 0.885 390 T HN 0.169 nan 8.240 nan 0.000 0.534 391 A N 3.391 126.327 122.820 0.194 0.000 2.410 391 A HA 0.656 4.976 4.320 0.000 0.000 0.300 391 A C -0.516 177.045 177.584 -0.038 0.000 1.077 391 A CA -1.020 51.014 52.037 -0.006 0.000 0.610 391 A CB 0.720 19.529 19.000 -0.319 0.000 1.371 391 A HN 0.524 nan 8.150 nan 0.000 0.510 392 T N 1.237 115.664 114.554 -0.212 0.000 2.767 392 T HA 0.597 4.948 4.350 0.000 0.000 0.288 392 T C -1.335 173.053 174.700 -0.520 0.000 0.963 392 T CA 0.446 62.388 62.100 -0.263 0.000 1.019 392 T CB 0.041 68.711 68.868 -0.329 0.000 0.923 392 T HN 0.331 nan 8.240 nan 0.000 0.468 393 Y N 2.191 122.272 120.300 -0.365 0.000 2.341 393 Y HA 0.526 5.076 4.550 0.000 0.000 0.337 393 Y C -0.457 175.338 175.900 -0.176 0.000 1.014 393 Y CA -1.101 56.884 58.100 -0.192 0.000 1.111 393 Y CB 1.027 39.474 38.460 -0.021 0.000 1.194 393 Y HN 0.573 nan 8.280 nan 0.000 0.462 394 Y N 1.467 122.016 120.300 0.415 0.000 2.409 394 Y HA 0.565 5.115 4.550 0.000 0.000 0.343 394 Y C -0.117 175.897 175.900 0.189 0.000 0.973 394 Y CA -1.574 56.732 58.100 0.343 0.000 1.064 394 Y CB 1.317 40.042 38.460 0.442 0.000 1.207 394 Y HN 0.693 nan 8.280 nan 0.000 0.452 395 c N 0.820 119.431 118.600 0.019 0.000 2.376 395 c HA 1.036 5.606 4.570 0.000 0.000 0.335 395 c C 0.021 173.976 174.090 -0.226 0.000 1.229 395 c CA -0.651 55.350 56.329 -0.546 0.000 1.867 395 c CB 0.170 41.942 42.510 -1.231 0.000 2.319 395 c HN 1.072 nan 8.230 nan 0.000 0.515 396 A N 2.676 125.320 122.820 -0.292 0.000 2.609 396 A HA 0.833 5.153 4.320 0.000 0.000 0.291 396 A C -0.714 176.791 177.584 -0.132 0.000 1.096 396 A CA -0.810 50.992 52.037 -0.392 0.000 0.684 396 A CB 1.068 19.228 19.000 -1.400 0.000 1.282 396 A HN 1.027 nan 8.150 nan 0.000 0.412 397 R N -0.080 120.371 120.500 -0.081 0.000 2.539 397 R HA 0.194 4.534 4.340 0.000 0.000 0.275 397 R C 0.740 176.922 176.300 -0.196 0.000 1.077 397 R CA -0.208 55.797 56.100 -0.158 0.000 1.097 397 R CB 0.349 30.553 30.300 -0.160 0.000 1.018 397 R HN 0.862 nan 8.270 nan 0.000 0.483 398 W N 3.459 124.538 121.300 -0.368 0.000 2.331 398 W HA -0.226 4.434 4.660 0.000 0.000 0.291 398 W C 1.091 177.456 176.519 -0.257 0.000 1.214 398 W CA 1.369 58.546 57.345 -0.280 0.000 1.228 398 W CB 0.311 29.589 29.460 -0.302 0.000 1.135 398 W HN 0.666 nan 8.180 nan 0.000 0.537 399 E N 0.024 120.133 120.200 -0.152 0.000 2.333 399 E HA -0.209 4.141 4.350 0.000 0.000 0.198 399 E C 1.399 177.821 176.600 -0.296 0.000 1.007 399 E CA 1.724 57.979 56.400 -0.241 0.000 0.845 399 E CB -0.787 28.863 29.700 -0.084 0.000 0.766 399 E HN 0.575 nan 8.360 nan 0.000 0.507 400 M N -0.043 119.391 119.600 -0.277 0.000 2.899 400 M HA -0.241 4.239 4.480 0.000 0.000 0.195 400 M C 0.331 176.671 176.300 0.066 0.000 0.603 400 M CA 1.253 56.462 55.300 -0.152 0.000 0.712 400 M CB -1.560 30.982 32.600 -0.096 0.000 2.569 400 M HN 0.103 nan 8.290 nan 0.000 0.406 401 D N -0.098 120.256 120.400 -0.076 0.000 2.338 401 D HA 0.045 4.685 4.640 0.000 0.000 0.224 401 D C 0.260 176.412 176.300 -0.246 0.000 0.967 401 D CA 1.217 55.092 54.000 -0.208 0.000 0.896 401 D CB -0.081 40.459 40.800 -0.433 0.000 1.028 401 D HN 0.589 nan 8.370 nan 0.000 0.493 402 Y N -0.623 119.771 120.300 0.156 0.000 2.335 402 Y HA 0.450 5.001 4.550 0.000 0.000 0.338 402 Y C -0.582 175.445 175.900 0.211 0.000 0.977 402 Y CA -1.204 57.022 58.100 0.210 0.000 1.114 402 Y CB 1.180 39.725 38.460 0.141 0.000 1.182 402 Y HN -0.186 nan 8.280 nan 0.000 0.463 403 W N 0.901 122.294 121.300 0.155 0.000 2.799 403 W HA 0.706 5.366 4.660 0.000 0.000 0.349 403 W C 0.253 176.845 176.519 0.121 0.000 1.100 403 W CA -1.311 56.094 57.345 0.101 0.000 1.174 403 W CB 1.317 30.774 29.460 -0.005 0.000 1.427 403 W HN 0.636 nan 8.180 nan 0.000 0.547 404 G N 0.146 109.169 108.800 0.372 0.000 2.528 404 G HA2 0.294 4.255 3.960 0.000 0.000 0.289 404 G HA3 0.294 4.255 3.960 0.000 0.000 0.289 404 G C 0.532 175.628 174.900 0.327 0.000 1.192 404 G CA -0.492 44.766 45.100 0.263 0.000 0.921 404 G HN 0.625 nan 8.290 nan 0.000 0.512 405 Q N -0.312 119.629 119.800 0.236 0.000 2.291 405 Q HA 0.222 4.562 4.340 0.000 0.000 0.206 405 Q C 1.048 177.243 176.000 0.324 0.000 0.976 405 Q CA 0.653 56.592 55.803 0.227 0.000 0.875 405 Q CB -0.219 28.603 28.738 0.139 0.000 0.927 405 Q HN 1.495 nan 8.270 nan 0.000 0.450 406 G N 0.090 109.082 108.800 0.320 0.000 2.895 406 G HA2 -0.130 3.830 3.960 0.000 0.000 0.686 406 G HA3 -0.130 3.830 3.960 0.000 0.000 0.686 406 G C -0.891 174.023 174.900 0.024 0.000 1.108 406 G CA -0.165 45.022 45.100 0.145 0.000 0.761 406 G HN 0.263 nan 8.290 nan 0.000 0.611 407 T N 0.841 115.382 114.554 -0.021 0.000 2.893 407 T HA 0.725 5.075 4.350 0.000 0.000 0.293 407 T C 0.445 175.155 174.700 0.017 0.000 1.027 407 T CA 0.281 62.389 62.100 0.014 0.000 0.988 407 T CB 1.322 70.216 68.868 0.043 0.000 1.043 407 T HN 1.085 nan 8.240 nan 0.000 0.461 408 S N 2.120 117.830 115.700 0.016 0.000 2.562 408 S HA 0.684 5.154 4.470 0.000 0.000 0.275 408 S C -0.667 173.968 174.600 0.057 0.000 1.281 408 S CA -0.615 57.611 58.200 0.043 0.000 1.045 408 S CB 1.057 64.269 63.200 0.020 0.000 0.962 408 S HN 0.609 nan 8.310 nan 0.000 0.503 409 V N 2.642 122.627 119.914 0.118 0.000 2.733 409 V HA 0.484 4.604 4.120 0.000 0.000 0.306 409 V C -0.314 175.858 176.094 0.131 0.000 1.084 409 V CA -0.761 61.585 62.300 0.076 0.000 0.905 409 V CB 2.228 34.038 31.823 -0.021 0.000 1.010 409 V HN 0.874 nan 8.190 nan 0.000 0.424 410 T N 3.390 118.007 114.554 0.105 0.000 2.829 410 T HA 0.617 4.967 4.350 0.000 0.000 0.280 410 T C -0.488 174.308 174.700 0.161 0.000 0.999 410 T CA -0.488 61.709 62.100 0.161 0.000 0.983 410 T CB 1.903 70.882 68.868 0.186 0.000 0.968 410 T HN 0.376 nan 8.240 nan 0.000 0.446 411 V N 2.984 122.999 119.914 0.167 0.000 2.328 411 V HA 0.738 4.858 4.120 0.000 0.000 0.278 411 V C -0.002 176.177 176.094 0.142 0.000 1.021 411 V CA -0.329 62.050 62.300 0.131 0.000 0.838 411 V CB 1.006 32.889 31.823 0.100 0.000 0.999 411 V HN 0.947 nan 8.190 nan 0.000 0.447 412 S N 2.912 118.703 115.700 0.152 0.000 2.547 412 S HA 0.432 4.903 4.470 0.000 0.000 0.270 412 S C 0.435 175.049 174.600 0.024 0.000 1.150 412 S CA 0.137 58.389 58.200 0.087 0.000 0.850 412 S CB 2.207 65.498 63.200 0.152 0.000 1.118 412 S HN 0.867 nan 8.310 nan 0.000 0.461 413 S N 1.722 117.374 115.700 -0.079 0.000 2.572 413 S HA 0.562 5.032 4.470 0.000 0.000 0.228 413 S C 0.704 175.200 174.600 -0.173 0.000 0.963 413 S CA 0.104 58.256 58.200 -0.079 0.000 0.939 413 S CB 0.004 63.166 63.200 -0.063 0.000 0.804 413 S HN 1.097 nan 8.310 nan 0.000 0.480 414 A N 1.841 124.415 122.820 -0.411 0.000 2.366 414 A HA 0.541 4.861 4.320 0.000 0.000 0.249 414 A C 0.163 177.521 177.584 -0.376 0.000 1.084 414 A CA -0.328 51.322 52.037 -0.645 0.000 0.794 414 A CB 0.318 18.452 19.000 -1.443 0.000 1.034 414 A HN 0.527 nan 8.150 nan 0.000 0.491 415 K N 0.439 120.749 120.400 -0.150 0.000 2.156 415 K HA 0.431 4.751 4.320 0.000 0.000 0.254 415 K C -0.377 176.406 176.600 0.305 0.000 0.950 415 K CA -0.473 55.878 56.287 0.107 0.000 0.849 415 K CB 1.437 33.969 32.500 0.054 0.000 1.100 415 K HN 0.669 nan 8.250 nan 0.000 0.434 416 T N 2.330 117.089 114.554 0.342 0.000 2.849 416 T HA -0.010 4.340 4.350 0.000 0.000 0.289 416 T C -0.288 174.583 174.700 0.286 0.000 1.010 416 T CA 0.564 62.868 62.100 0.339 0.000 1.161 416 T CB -0.085 68.897 68.868 0.191 0.000 0.989 416 T HN 0.474 nan 8.240 nan 0.000 0.523 417 T N 2.722 117.485 114.554 0.349 0.000 3.011 417 T HA 0.581 4.931 4.350 0.000 0.000 0.303 417 T C 0.060 174.884 174.700 0.206 0.000 0.997 417 T CA -0.748 61.493 62.100 0.236 0.000 1.007 417 T CB 1.443 70.428 68.868 0.196 0.000 1.017 417 T HN 0.771 nan 8.240 nan 0.000 0.443 418 A N 5.165 128.074 122.820 0.148 0.000 2.445 418 A HA 0.629 4.949 4.320 0.000 0.000 0.242 418 A C -2.105 175.473 177.584 -0.009 0.000 1.075 418 A CA -1.066 51.017 52.037 0.076 0.000 0.777 418 A CB -0.231 18.814 19.000 0.076 0.000 1.013 418 A HN 0.542 nan 8.150 nan 0.000 0.493 419 P HA 0.239 nan 4.420 nan 0.000 0.281 419 P C -0.489 176.747 177.300 -0.107 0.000 1.249 419 P CA -0.281 62.788 63.100 -0.051 0.000 0.810 419 P CB 1.188 32.793 31.700 -0.158 0.000 1.008 420 S N 0.483 116.101 115.700 -0.138 0.000 2.562 420 S HA 0.356 4.826 4.470 0.000 0.000 0.275 420 S C -0.049 174.227 174.600 -0.540 0.000 1.281 420 S CA -0.488 57.500 58.200 -0.352 0.000 1.045 420 S CB 0.509 63.484 63.200 -0.374 0.000 0.962 420 S HN 0.226 nan 8.310 nan 0.000 0.503 421 V N 4.436 123.986 119.914 -0.607 0.000 2.376 421 V HA 0.381 4.501 4.120 0.000 0.000 0.287 421 V C -1.517 174.314 176.094 -0.438 0.000 1.015 421 V CA -0.679 61.356 62.300 -0.441 0.000 0.834 421 V CB 0.620 32.302 31.823 -0.236 0.000 1.001 421 V HN 0.781 nan 8.190 nan 0.000 0.428 422 Y N 6.239 126.552 120.300 0.020 0.000 2.352 422 Y HA 0.565 5.116 4.550 0.000 0.000 0.339 422 Y C -2.117 173.811 175.900 0.046 0.000 0.992 422 Y CA -3.324 54.796 58.100 0.034 0.000 1.100 422 Y CB 1.664 40.147 38.460 0.039 0.000 1.192 422 Y HN 0.399 nan 8.280 nan 0.000 0.458 423 P HA 0.224 nan 4.420 nan 0.000 0.281 423 P C -0.908 176.492 177.300 0.165 0.000 1.252 423 P CA -0.125 63.081 63.100 0.176 0.000 0.778 423 P CB 1.385 33.185 31.700 0.166 0.000 0.895 424 L N 2.971 124.285 121.223 0.152 0.000 2.297 424 L HA 0.501 4.841 4.340 0.000 0.000 0.277 424 L C 0.765 177.650 176.870 0.026 0.000 1.040 424 L CA -0.709 54.189 54.840 0.097 0.000 0.867 424 L CB 1.014 43.135 42.059 0.103 0.000 1.244 424 L HN 0.383 nan 8.230 nan 0.000 0.433 425 A N 5.414 128.255 122.820 0.035 0.000 2.279 425 A HA 0.791 5.111 4.320 0.000 0.000 0.303 425 A C -2.124 175.446 177.584 -0.023 0.000 1.108 425 A CA -1.170 50.858 52.037 -0.015 0.000 0.830 425 A CB 0.124 19.223 19.000 0.165 0.000 1.106 425 A HN 0.466 nan 8.150 nan 0.000 0.493 426 P HA 0.272 nan 4.420 nan 0.000 0.271 426 P C 0.128 177.454 177.300 0.043 0.000 1.218 426 P CA -0.145 62.943 63.100 -0.021 0.000 0.780 426 P CB 0.477 32.155 31.700 -0.036 0.000 0.901 427 V N 0.651 120.582 119.914 0.029 0.000 2.814 427 V HA -0.028 4.092 4.120 0.000 0.000 0.307 427 V C 0.940 177.066 176.094 0.053 0.000 1.089 427 V CA -0.996 61.325 62.300 0.036 0.000 1.212 427 V CB -1.368 30.468 31.823 0.022 0.000 0.912 427 V HN 0.860 nan 8.190 nan 0.000 0.497 428 C N 3.471 122.803 119.300 0.052 0.000 2.657 428 C HA 0.818 5.278 4.460 0.000 0.000 0.420 428 C C 0.919 175.936 174.990 0.045 0.000 1.323 428 C CA 0.250 59.302 59.018 0.056 0.000 1.894 428 C CB -1.086 26.681 27.740 0.046 0.000 2.681 428 C HN 2.500 nan 8.230 nan 0.000 0.613 429 G N 2.628 111.458 108.800 0.049 0.000 2.351 429 G HA2 0.209 4.169 3.960 0.000 0.000 0.353 429 G HA3 0.209 4.169 3.960 0.000 0.000 0.353 429 G C -1.049 173.878 174.900 0.044 0.000 1.358 429 G CA -0.496 44.628 45.100 0.039 0.000 0.995 429 G HN 0.961 nan 8.290 nan 0.000 0.611 430 D N -0.197 120.224 120.400 0.034 0.000 2.328 430 D HA 0.086 4.727 4.640 0.000 0.000 0.230 430 D C 1.534 177.860 176.300 0.042 0.000 1.328 430 D CA 1.504 55.524 54.000 0.033 0.000 0.887 430 D CB 0.102 40.917 40.800 0.025 0.000 1.250 430 D HN 0.892 nan 8.370 nan 0.000 0.527 431 T N -2.266 112.311 114.554 0.039 0.000 3.945 431 T HA 0.189 4.539 4.350 0.000 0.000 0.306 431 T C 0.683 175.404 174.700 0.034 0.000 1.475 431 T CA -0.857 61.269 62.100 0.045 0.000 1.177 431 T CB -0.932 67.959 68.868 0.039 0.000 1.272 431 T HN 0.311 nan 8.240 nan 0.000 0.930 432 T N 0.114 114.687 114.554 0.033 0.000 3.820 432 T HA 0.552 4.902 4.350 0.000 0.000 0.224 432 T C 0.780 175.493 174.700 0.020 0.000 0.869 432 T CA -0.361 61.753 62.100 0.023 0.000 0.932 432 T CB -0.635 68.246 68.868 0.021 0.000 1.259 432 T HN 1.010 nan 8.240 nan 0.000 0.676 433 G N -0.435 108.378 108.800 0.021 0.000 2.340 433 G HA2 0.353 4.313 3.960 0.000 0.000 0.298 433 G HA3 0.353 4.313 3.960 0.000 0.000 0.298 433 G C 0.186 175.097 174.900 0.019 0.000 1.498 433 G CA -0.129 44.981 45.100 0.017 0.000 0.847 433 G HN 0.036 nan 8.290 nan 0.000 0.594 434 S N -1.187 114.521 115.700 0.014 0.000 2.425 434 S HA 0.229 4.699 4.470 0.000 0.000 0.225 434 S C 1.407 176.015 174.600 0.014 0.000 1.024 434 S CA 1.679 59.887 58.200 0.013 0.000 0.951 434 S CB -0.383 62.822 63.200 0.009 0.000 0.796 434 S HN 1.759 nan 8.310 nan 0.000 0.498 435 S N -0.267 115.437 115.700 0.007 0.000 2.689 435 S HA 0.795 5.266 4.470 0.000 0.000 0.306 435 S C -0.859 173.738 174.600 -0.006 0.000 1.104 435 S CA -0.679 57.520 58.200 -0.001 0.000 0.973 435 S CB 1.702 64.893 63.200 -0.015 0.000 1.121 435 S HN 0.241 nan 8.310 nan 0.000 0.523 436 V N 1.426 121.325 119.914 -0.026 0.000 2.841 436 V HA 0.813 4.933 4.120 0.000 0.000 0.310 436 V C -0.732 175.284 176.094 -0.130 0.000 1.090 436 V CA 0.033 62.300 62.300 -0.054 0.000 0.930 436 V CB 2.152 33.966 31.823 -0.015 0.000 1.014 436 V HN 1.369 nan 8.190 nan 0.000 0.425 437 T N 5.669 120.134 114.554 -0.147 0.000 2.807 437 T HA 0.752 5.102 4.350 0.000 0.000 0.279 437 T C -0.979 173.570 174.700 -0.252 0.000 0.993 437 T CA -0.680 61.309 62.100 -0.185 0.000 0.970 437 T CB 1.334 70.144 68.868 -0.096 0.000 0.950 437 T HN 0.440 nan 8.240 nan 0.000 0.441 438 L N 2.098 123.113 121.223 -0.347 0.000 2.298 438 L HA 0.990 5.330 4.340 0.000 0.000 0.268 438 L C 0.872 177.645 176.870 -0.162 0.000 1.010 438 L CA -0.519 54.109 54.840 -0.352 0.000 0.812 438 L CB 1.316 43.048 42.059 -0.545 0.000 1.331 438 L HN 1.123 nan 8.230 nan 0.000 0.450 439 G N -1.220 107.598 108.800 0.029 0.000 2.695 439 G HA2 0.547 4.507 3.960 0.000 0.000 0.290 439 G HA3 0.547 4.507 3.960 0.000 0.000 0.290 439 G C -2.067 173.085 174.900 0.419 0.000 1.410 439 G CA -0.343 44.912 45.100 0.258 0.000 0.844 439 G HN 0.631 nan 8.290 nan 0.000 0.478 440 c N 0.710 119.549 118.600 0.399 0.000 2.551 440 c HA 0.729 5.299 4.570 0.000 0.000 0.332 440 c C -1.186 172.994 174.090 0.151 0.000 1.139 440 c CA -0.717 55.727 56.329 0.190 0.000 1.328 440 c CB 0.399 42.845 42.510 -0.107 0.000 1.903 440 c HN 0.834 nan 8.230 nan 0.000 0.459 441 L N 7.162 128.470 121.223 0.142 0.000 2.305 441 L HA 0.751 5.091 4.340 0.000 0.000 0.284 441 L C -0.754 176.172 176.870 0.093 0.000 1.013 441 L CA 0.021 54.958 54.840 0.162 0.000 0.819 441 L CB 1.588 43.794 42.059 0.245 0.000 1.227 441 L HN 0.515 nan 8.230 nan 0.000 0.417 442 V N 5.727 125.699 119.914 0.096 0.000 2.328 442 V HA 0.510 4.630 4.120 0.000 0.000 0.278 442 V C -0.044 176.168 176.094 0.196 0.000 1.021 442 V CA -0.626 61.715 62.300 0.070 0.000 0.838 442 V CB 0.971 32.816 31.823 0.037 0.000 0.999 442 V HN 0.779 nan 8.190 nan 0.000 0.447 443 K N 3.167 123.649 120.400 0.137 0.000 2.371 443 K HA 0.650 4.970 4.320 0.000 0.000 0.251 443 K C 0.554 177.235 176.600 0.134 0.000 0.934 443 K CA 0.039 56.423 56.287 0.161 0.000 0.798 443 K CB 1.919 34.540 32.500 0.202 0.000 1.204 443 K HN 0.916 nan 8.250 nan 0.000 0.427 444 G N 3.052 111.899 108.800 0.077 0.000 2.256 444 G HA2 -0.268 3.692 3.960 0.000 0.000 0.272 444 G HA3 -0.268 3.692 3.960 0.000 0.000 0.272 444 G C -0.807 174.156 174.900 0.105 0.000 1.076 444 G CA 0.928 46.060 45.100 0.054 0.000 0.882 444 G HN 0.642 nan 8.290 nan 0.000 0.497 445 Y N -2.250 118.081 120.300 0.050 0.000 2.621 445 Y HA 0.899 5.449 4.550 0.000 0.000 0.334 445 Y C -0.462 175.586 175.900 0.247 0.000 1.074 445 Y CA -2.886 55.208 58.100 -0.011 0.000 1.149 445 Y CB 1.601 39.860 38.460 -0.335 0.000 1.302 445 Y HN 0.561 nan 8.280 nan 0.000 0.501 446 F N 2.492 122.616 119.950 0.289 0.000 2.680 446 F HA 0.529 5.056 4.527 0.000 0.000 0.315 446 F C -3.060 172.980 175.800 0.400 0.000 1.099 446 F CA -1.813 56.387 58.000 0.334 0.000 1.033 446 F CB 2.024 41.156 39.000 0.220 0.000 1.285 446 F HN 0.466 nan 8.300 nan 0.000 0.457 447 P HA 0.280 nan 4.420 nan 0.000 0.306 447 P C -1.034 176.123 177.300 -0.238 0.000 1.309 447 P CA -0.205 62.256 63.100 -1.064 0.000 0.759 447 P CB 1.264 32.353 31.700 -1.018 0.000 1.314 448 E N 0.007 119.961 120.200 -0.410 0.000 2.371 448 E HA 0.309 4.659 4.350 0.000 0.000 0.257 448 E C -1.769 174.756 176.600 -0.126 0.000 1.134 448 E CA -1.243 55.040 56.400 -0.195 0.000 0.919 448 E CB -0.089 29.378 29.700 -0.388 0.000 1.025 448 E HN 0.477 nan 8.360 nan 0.000 0.438 449 P HA 0.332 nan 4.420 nan 0.000 0.310 449 P C -1.258 176.022 177.300 -0.033 0.000 1.278 449 P CA -0.591 62.491 63.100 -0.031 0.000 0.892 449 P CB 1.413 33.079 31.700 -0.056 0.000 1.352 450 V N -3.624 116.212 119.914 -0.130 0.000 3.001 450 V HA 0.890 5.010 4.120 0.000 0.000 0.314 450 V C -0.404 175.608 176.094 -0.137 0.000 1.099 450 V CA -0.737 61.440 62.300 -0.204 0.000 0.989 450 V CB 1.237 32.761 31.823 -0.498 0.000 1.040 450 V HN 0.799 nan 8.190 nan 0.000 0.434 451 T N 1.933 116.410 114.554 -0.129 0.000 2.812 451 T HA 0.750 5.100 4.350 0.000 0.000 0.282 451 T C -0.724 173.895 174.700 -0.135 0.000 0.990 451 T CA -0.463 61.575 62.100 -0.105 0.000 0.960 451 T CB 1.373 70.192 68.868 -0.082 0.000 0.948 451 T HN 1.136 nan 8.240 nan 0.000 0.438 461 S N -0.310 115.424 115.700 0.057 0.000 3.533 461 S HA -0.168 4.302 4.470 0.000 0.000 0.347 461 S C 1.313 175.932 174.600 0.032 0.000 1.101 461 S CA 1.755 59.970 58.200 0.025 0.000 1.009 461 S CB -1.422 61.790 63.200 0.020 0.000 0.916 461 S HN 1.104 nan 8.310 nan 0.000 0.496 462 G N -0.669 108.165 108.800 0.057 0.000 2.195 462 G HA2 -0.333 3.627 3.960 0.000 0.000 0.246 462 G HA3 -0.333 3.627 3.960 0.000 0.000 0.246 462 G C 0.857 175.792 174.900 0.059 0.000 0.984 462 G CA 0.709 45.842 45.100 0.055 0.000 0.633 462 G HN 0.784 nan 8.290 nan 0.000 0.525 463 S N -0.944 114.795 115.700 0.065 0.000 2.447 463 S HA 0.188 4.658 4.470 0.000 0.000 0.233 463 S C 0.727 175.359 174.600 0.054 0.000 1.006 463 S CA 1.110 59.342 58.200 0.053 0.000 0.957 463 S CB -0.045 63.186 63.200 0.052 0.000 0.773 463 S HN 0.608 nan 8.310 nan 0.000 0.507 464 L N 1.626 122.899 121.223 0.083 0.000 2.318 464 L HA 0.437 4.777 4.340 0.000 0.000 0.277 464 L C 0.654 177.564 176.870 0.066 0.000 1.008 464 L CA -0.025 54.849 54.840 0.057 0.000 0.846 464 L CB 1.173 43.269 42.059 0.062 0.000 1.220 464 L HN 0.049 nan 8.230 nan 0.000 0.423 465 S N 0.320 116.031 115.700 0.018 0.000 2.575 465 S HA 0.260 4.730 4.470 0.000 0.000 0.230 465 S C 0.749 175.321 174.600 -0.047 0.000 1.062 465 S CA -0.147 58.060 58.200 0.012 0.000 0.913 465 S CB 0.027 63.235 63.200 0.014 0.000 0.837 465 S HN 0.469 nan 8.310 nan 0.000 0.487 466 S N 1.739 117.400 115.700 -0.065 0.000 2.576 466 S HA 0.590 5.060 4.470 0.000 0.000 0.276 466 S C 0.888 175.395 174.600 -0.156 0.000 1.339 466 S CA 0.302 58.445 58.200 -0.095 0.000 1.039 466 S CB 0.223 63.380 63.200 -0.071 0.000 0.902 466 S HN 1.243 nan 8.310 nan 0.000 0.516 470 H N 1.731 120.763 119.070 -0.064 0.000 3.013 470 H HA 0.554 5.110 4.556 0.000 0.000 0.326 470 H C -0.756 174.385 175.328 -0.313 0.000 0.973 470 H CA -0.370 55.531 56.048 -0.245 0.000 1.369 470 H CB 2.176 31.778 29.762 -0.266 0.000 1.598 470 H HN 0.605 nan 8.280 nan 0.000 0.518 471 T N 5.092 119.522 114.554 -0.206 0.000 2.772 471 T HA 0.338 4.689 4.350 0.000 0.000 0.288 471 T C 0.215 174.745 174.700 -0.284 0.000 0.994 471 T CA -0.511 61.522 62.100 -0.113 0.000 0.951 471 T CB 0.147 69.026 68.868 0.019 0.000 0.933 471 T HN 0.147 nan 8.240 nan 0.000 0.447 472 F N 3.523 123.547 119.950 0.122 0.000 2.389 472 F HA 0.421 4.948 4.527 0.000 0.000 0.337 472 F C -1.710 174.147 175.800 0.094 0.000 1.112 472 F CA -2.512 55.544 58.000 0.095 0.000 1.192 472 F CB -0.053 38.996 39.000 0.083 0.000 1.185 472 F HN 0.327 nan 8.300 nan 0.000 0.552 473 P HA 0.157 nan 4.420 nan 0.000 0.269 473 P C -0.919 176.508 177.300 0.212 0.000 1.209 473 P CA -0.304 62.904 63.100 0.180 0.000 0.776 473 P CB 0.470 32.261 31.700 0.151 0.000 0.876 474 A N 2.189 125.134 122.820 0.208 0.000 2.371 474 A HA 0.496 4.816 4.320 0.000 0.000 0.257 474 A C 0.124 177.854 177.584 0.243 0.000 1.089 474 A CA -0.213 51.974 52.037 0.251 0.000 0.794 474 A CB -0.077 19.103 19.000 0.300 0.000 1.029 474 A HN 0.468 nan 8.150 nan 0.000 0.488 475 V N 0.580 120.606 119.914 0.188 0.000 2.864 475 V HA 0.743 4.863 4.120 0.000 0.000 0.314 475 V C -0.508 175.576 176.094 -0.018 0.000 1.073 475 V CA -1.161 61.199 62.300 0.100 0.000 0.956 475 V CB 1.507 33.360 31.823 0.051 0.000 1.023 475 V HN 0.803 nan 8.190 nan 0.000 0.435 476 L N 3.228 124.357 121.223 -0.157 0.000 2.281 476 L HA 0.532 4.872 4.340 0.000 0.000 0.285 476 L C -0.037 176.700 176.870 -0.222 0.000 1.074 476 L CA 0.562 55.161 54.840 -0.401 0.000 0.817 476 L CB 0.780 42.572 42.059 -0.445 0.000 1.168 476 L HN 1.031 nan 8.230 nan 0.000 0.434 477 Q N 3.951 123.621 119.800 -0.216 0.000 2.321 477 Q HA 0.482 4.822 4.340 0.000 0.000 0.270 477 Q C -0.125 175.798 176.000 -0.129 0.000 1.032 477 Q CA -0.302 55.424 55.803 -0.128 0.000 0.784 477 Q CB 1.451 30.142 28.738 -0.078 0.000 1.264 477 Q HN 0.877 nan 8.270 nan 0.000 0.448 482 L N 0.333 121.423 121.223 -0.223 0.000 2.333 482 L HA 0.517 4.857 4.340 0.000 0.000 0.263 482 L C -0.591 176.103 176.870 -0.293 0.000 1.014 482 L CA -1.085 53.661 54.840 -0.156 0.000 0.820 482 L CB 1.609 43.630 42.059 -0.064 0.000 1.352 482 L HN -0.207 nan 8.230 nan 0.000 0.421 483 Y N -0.329 119.781 120.300 -0.317 0.000 2.316 483 Y HA 0.500 5.050 4.550 0.000 0.000 0.324 483 Y C 0.369 175.928 175.900 -0.568 0.000 1.267 483 Y CA -0.046 57.743 58.100 -0.518 0.000 1.311 483 Y CB 1.704 39.676 38.460 -0.814 0.000 1.267 483 Y HN 0.391 nan 8.280 nan 0.000 0.516 484 T N 3.466 117.954 114.554 -0.109 0.000 2.956 484 T HA 0.605 4.955 4.350 0.000 0.000 0.312 484 T C -1.614 173.194 174.700 0.179 0.000 1.151 484 T CA -0.757 61.378 62.100 0.058 0.000 1.024 484 T CB 1.400 70.296 68.868 0.048 0.000 1.140 484 T HN 0.629 nan 8.240 nan 0.000 0.473 485 L N 1.416 122.793 121.223 0.256 0.000 2.568 485 L HA 0.940 5.280 4.340 0.000 0.000 0.257 485 L C -1.380 175.622 176.870 0.220 0.000 1.024 485 L CA -0.557 54.434 54.840 0.252 0.000 0.854 485 L CB 2.119 44.355 42.059 0.294 0.000 1.460 485 L HN 0.834 nan 8.230 nan 0.000 0.409 486 S N 0.780 116.635 115.700 0.258 0.000 2.607 486 S HA 0.824 5.294 4.470 0.000 0.000 0.273 486 S C -1.061 173.777 174.600 0.396 0.000 1.148 486 S CA -0.448 57.911 58.200 0.265 0.000 0.833 486 S CB 1.660 64.986 63.200 0.209 0.000 1.130 486 S HN 0.948 nan 8.310 nan 0.000 0.470 487 S N 0.538 116.470 115.700 0.387 0.000 2.536 487 S HA 0.781 5.251 4.470 0.000 0.000 0.271 487 S C -0.963 173.981 174.600 0.573 0.000 1.134 487 S CA -0.261 58.223 58.200 0.472 0.000 0.897 487 S CB 1.359 64.797 63.200 0.397 0.000 1.094 487 S HN 1.606 nan 8.310 nan 0.000 0.473 488 S N 2.310 118.281 115.700 0.453 0.000 2.568 488 S HA 0.857 5.328 4.470 0.000 0.000 0.302 488 S C -0.927 173.612 174.600 -0.102 0.000 1.082 488 S CA -0.752 57.579 58.200 0.219 0.000 1.009 488 S CB 1.569 64.916 63.200 0.246 0.000 1.069 488 S HN 1.178 nan 8.310 nan 0.000 0.500 489 V N 1.828 121.469 119.914 -0.454 0.000 2.686 489 V HA 0.697 4.817 4.120 0.000 0.000 0.306 489 V C -1.093 174.734 176.094 -0.445 0.000 1.065 489 V CA -0.094 61.795 62.300 -0.683 0.000 0.894 489 V CB 2.088 33.030 31.823 -1.468 0.000 1.004 489 V HN 1.135 nan 8.190 nan 0.000 0.424 490 T N 6.547 120.915 114.554 -0.311 0.000 2.792 490 T HA 0.721 5.071 4.350 0.000 0.000 0.280 490 T C -0.439 174.155 174.700 -0.177 0.000 0.990 490 T CA -0.278 61.697 62.100 -0.207 0.000 0.960 490 T CB 1.319 70.114 68.868 -0.123 0.000 0.939 490 T HN 1.129 nan 8.240 nan 0.000 0.439 491 V N 0.287 120.115 119.914 -0.143 0.000 3.160 491 V HA 0.781 4.901 4.120 0.000 0.000 0.310 491 V C 0.211 176.284 176.094 -0.035 0.000 1.181 491 V CA -1.139 61.110 62.300 -0.085 0.000 1.047 491 V CB 1.519 33.298 31.823 -0.073 0.000 1.068 491 V HN 0.729 nan 8.190 nan 0.000 0.441 492 T N 1.058 115.607 114.554 -0.008 0.000 2.867 492 T HA 0.134 4.484 4.350 0.000 0.000 0.297 492 T C 1.385 176.112 174.700 0.045 0.000 0.989 492 T CA 0.886 62.993 62.100 0.013 0.000 1.159 492 T CB 0.263 69.139 68.868 0.014 0.000 0.928 492 T HN 0.984 nan 8.240 nan 0.000 0.538 493 S N 3.798 119.528 115.700 0.050 0.000 2.381 493 S HA -0.132 4.338 4.470 0.000 0.000 0.230 493 S C 1.437 176.102 174.600 0.109 0.000 1.052 493 S CA 1.403 59.657 58.200 0.090 0.000 1.068 493 S CB -0.518 62.723 63.200 0.069 0.000 0.918 493 S HN 1.020 nan 8.310 nan 0.000 0.448 497 W N 4.537 125.830 121.300 -0.012 0.000 2.785 497 W HA 0.707 5.367 4.660 0.000 0.000 0.333 497 W C -2.773 173.746 176.519 0.000 0.000 1.062 497 W CA -1.872 55.469 57.345 -0.006 0.000 1.233 497 W CB 1.583 31.034 29.460 -0.015 0.000 1.413 497 W HN -0.066 nan 8.180 nan 0.000 0.489 501 Q N 2.624 122.426 119.800 0.004 0.000 2.466 501 Q HA 0.652 4.992 4.340 0.000 0.000 0.242 501 Q C -0.509 175.553 176.000 0.104 0.000 1.046 501 Q CA -0.170 55.661 55.803 0.047 0.000 0.841 501 Q CB 1.532 30.303 28.738 0.056 0.000 1.193 501 Q HN 0.473 nan 8.270 nan 0.000 0.508 502 S N 2.609 118.360 115.700 0.085 0.000 2.542 502 S HA 0.033 4.503 4.470 0.000 0.000 0.287 502 S C -0.032 174.703 174.600 0.225 0.000 1.315 502 S CA 0.315 58.605 58.200 0.151 0.000 1.037 502 S CB 0.274 63.536 63.200 0.103 0.000 0.822 502 S HN 0.505 nan 8.310 nan 0.000 0.513 503 I N 3.373 124.134 120.570 0.318 0.000 2.512 503 I HA 0.300 4.470 4.170 0.000 0.000 0.287 503 I C -0.039 176.271 176.117 0.323 0.000 1.069 503 I CA -0.478 60.997 61.300 0.291 0.000 1.056 503 I CB 2.256 40.386 38.000 0.218 0.000 1.229 503 I HN 0.555 nan 8.210 nan 0.000 0.429 507 N N 3.341 121.846 118.700 -0.324 0.000 2.354 507 N HA 0.738 5.478 4.740 0.000 0.000 0.287 507 N C -1.292 174.080 175.510 -0.230 0.000 1.016 507 N CA -0.634 52.295 53.050 -0.201 0.000 0.871 507 N CB 2.173 40.583 38.487 -0.129 0.000 1.299 507 N HN 0.471 nan 8.380 nan 0.000 0.482 508 V N 1.014 120.816 119.914 -0.187 0.000 2.577 508 V HA 0.823 4.943 4.120 0.000 0.000 0.303 508 V C -0.610 175.400 176.094 -0.140 0.000 1.042 508 V CA -0.712 61.475 62.300 -0.188 0.000 0.872 508 V CB 1.459 33.153 31.823 -0.215 0.000 0.998 508 V HN 0.834 nan 8.190 nan 0.000 0.423 509 A N 3.115 125.860 122.820 -0.126 0.000 2.350 509 A HA 0.776 5.096 4.320 0.000 0.000 0.324 509 A C -0.747 176.803 177.584 -0.056 0.000 1.118 509 A CA -0.503 51.484 52.037 -0.083 0.000 0.783 509 A CB 1.042 19.996 19.000 -0.076 0.000 1.236 509 A HN 0.990 nan 8.150 nan 0.000 0.457 510 H N 3.823 122.796 119.070 -0.161 0.000 2.953 510 H HA 0.270 4.826 4.556 0.000 0.000 0.290 510 H C -2.326 172.933 175.328 -0.114 0.000 1.113 510 H CA -1.818 54.125 56.048 -0.176 0.000 1.454 510 H CB 1.712 31.356 29.762 -0.196 0.000 1.525 510 H HN 0.382 nan 8.280 nan 0.000 0.505 511 P HA -0.280 nan 4.420 nan 0.000 0.216 511 P C 1.502 178.593 177.300 -0.348 0.000 1.167 511 P CA 2.689 65.627 63.100 -0.269 0.000 0.933 511 P CB 0.106 31.677 31.700 -0.215 0.000 0.793 512 A N -0.310 122.181 122.820 -0.549 0.000 1.929 512 A HA -0.292 4.028 4.320 0.000 0.000 0.221 512 A C 2.233 179.664 177.584 -0.254 0.000 1.211 512 A CA 3.156 54.943 52.037 -0.416 0.000 0.657 512 A CB -1.741 16.975 19.000 -0.474 0.000 0.827 512 A HN 0.417 nan 8.150 nan 0.000 0.462 513 S N -2.351 113.190 115.700 -0.266 0.000 2.577 513 S HA 0.309 4.779 4.470 0.000 0.000 0.219 513 S C 0.559 175.143 174.600 -0.026 0.000 0.962 513 S CA 0.802 58.992 58.200 -0.017 0.000 0.921 513 S CB -0.315 62.991 63.200 0.177 0.000 0.789 513 S HN 0.880 nan 8.310 nan 0.000 0.497 514 S N 1.621 117.271 115.700 -0.083 0.000 3.631 514 S HA -0.124 4.346 4.470 0.000 0.000 0.366 514 S C 0.261 174.846 174.600 -0.026 0.000 0.993 514 S CA 0.957 59.123 58.200 -0.056 0.000 1.167 514 S CB -2.336 60.840 63.200 -0.041 0.000 0.909 514 S HN 1.164 nan 8.310 nan 0.000 0.478 515 T N -1.682 112.865 114.554 -0.011 0.000 2.893 515 T HA 0.760 5.111 4.350 0.000 0.000 0.291 515 T C -0.969 173.721 174.700 -0.018 0.000 1.028 515 T CA -0.931 61.168 62.100 -0.002 0.000 0.995 515 T CB 2.542 71.424 68.868 0.023 0.000 1.051 515 T HN 0.290 nan 8.240 nan 0.000 0.470 516 K N 1.910 122.292 120.400 -0.031 0.000 2.615 516 K HA 0.580 4.900 4.320 0.000 0.000 0.249 516 K C -1.177 175.393 176.600 -0.051 0.000 0.977 516 K CA -0.797 55.461 56.287 -0.049 0.000 0.833 516 K CB 1.847 34.319 32.500 -0.047 0.000 1.208 516 K HN 0.798 nan 8.250 nan 0.000 0.443 517 V N -0.539 119.333 119.914 -0.070 0.000 2.960 517 V HA 0.674 4.794 4.120 0.000 0.000 0.315 517 V C -1.019 175.030 176.094 -0.075 0.000 1.087 517 V CA -0.777 61.484 62.300 -0.065 0.000 0.982 517 V CB 2.021 33.801 31.823 -0.071 0.000 1.039 517 V HN 0.630 nan 8.190 nan 0.000 0.437 518 D N 1.661 122.031 120.400 -0.050 0.000 2.362 518 D HA 0.676 5.316 4.640 0.000 0.000 0.247 518 D C -0.863 175.424 176.300 -0.022 0.000 1.050 518 D CA -0.339 53.636 54.000 -0.041 0.000 0.839 518 D CB 2.161 42.952 40.800 -0.015 0.000 1.283 518 D HN 0.577 nan 8.370 nan 0.000 0.477 519 K N 1.211 121.600 120.400 -0.017 0.000 2.640 519 K HA 0.206 4.526 4.320 0.000 0.000 0.245 519 K C -0.618 176.030 176.600 0.081 0.000 0.962 519 K CA -0.572 55.729 56.287 0.025 0.000 0.896 519 K CB 1.546 34.050 32.500 0.006 0.000 1.147 519 K HN 0.123 nan 8.250 nan 0.000 0.445 520 K N 4.896 125.361 120.400 0.109 0.000 2.322 520 K HA 0.201 4.521 4.320 0.000 0.000 0.283 520 K C 0.133 176.865 176.600 0.219 0.000 1.042 520 K CA -0.443 55.943 56.287 0.164 0.000 0.958 520 K CB 0.473 33.054 32.500 0.136 0.000 0.984 520 K HN 0.403 nan 8.250 nan 0.000 0.473 521 I N 0.000 120.754 120.570 0.306 0.000 2.984 521 I HA 0.000 4.170 4.170 0.000 0.000 0.288 521 I CA 0.000 61.508 61.300 0.348 0.000 1.566 521 I CB 0.000 38.141 38.000 0.234 0.000 1.214 521 I HN 0.000 nan 8.210 nan 0.000 0.494