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 2bva_1_A DATA FIRST_RESID 300 DATA SEQUENCE SHEQFRAALQ LVVDPGDPRS YLDNFIKIGX XXXXIVCIAT VRSSGKLVAV DATA SEQUENCE KKMDXXXXXX XXLLFNEVVI MRDYQHENVV EMYNSYLVGD ELWVVMEFLE DATA SEQUENCE GGALTDIVTH TRMNEEQIAA VCLAVLQALS VLHAQGVIHR DIKSDSILLT DATA SEQUENCE HDGRVKLSDF GFCAQVXXEV PRRKXLVGTP YWMAPELISR LPYGPEVDIW DATA SEQUENCE SLGIMVIEMV DGEPPYFNEP PLKAMKMIRD NLPPRLKNLH KVSPSLKGFL DATA SEQUENCE DRLLVRDPAQ RATAAELLKH PFLAKAGPPA SIVPLMRQ 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 300 S HA 0.000 nan 4.470 nan 0.000 0.327 300 S C 0.000 174.675 174.600 0.125 0.000 1.055 300 S CA 0.000 58.229 58.200 0.048 0.000 1.107 300 S CB 0.000 63.258 63.200 0.096 0.000 0.593 301 H N 0.274 119.515 119.070 0.286 0.000 2.947 301 H HA 0.154 4.712 4.556 0.004 0.000 0.273 301 H C -0.921 174.570 175.328 0.271 0.000 1.283 301 H CA -0.567 55.619 56.048 0.230 0.000 1.490 301 H CB 1.177 31.038 29.762 0.166 0.000 1.935 301 H HN 0.683 nan 8.280 nan 0.000 0.501 302 E N 0.403 120.705 120.200 0.170 0.000 2.476 302 E HA -0.091 4.261 4.350 0.004 0.000 0.191 302 E C 1.656 178.268 176.600 0.018 0.000 1.064 302 E CA 0.705 57.142 56.400 0.062 0.000 0.866 302 E CB 0.621 30.328 29.700 0.011 0.000 0.952 302 E HN 0.498 nan 8.360 nan 0.000 0.492 303 Q N -0.688 119.142 119.800 0.051 0.000 2.390 303 Q HA 0.025 4.367 4.340 0.004 0.000 0.216 303 Q C 1.889 177.954 176.000 0.107 0.000 0.916 303 Q CA 0.514 56.343 55.803 0.043 0.000 0.911 303 Q CB -1.036 27.711 28.738 0.015 0.000 1.035 303 Q HN 0.580 nan 8.270 nan 0.000 0.541 304 F N 1.665 121.650 119.950 0.058 0.000 2.604 304 F HA 0.343 4.872 4.527 0.004 0.000 0.298 304 F C 1.997 177.834 175.800 0.062 0.000 1.131 304 F CA 0.964 58.998 58.000 0.057 0.000 1.457 304 F CB 0.044 39.092 39.000 0.079 0.000 1.095 304 F HN 0.201 nan 8.300 nan 0.000 0.574 305 R N 0.386 120.693 120.500 -0.323 0.000 2.359 305 R HA 0.327 4.670 4.340 0.004 0.000 0.231 305 R C 1.522 177.721 176.300 -0.168 0.000 0.913 305 R CA 0.676 56.552 56.100 -0.374 0.000 1.075 305 R CB -0.112 30.063 30.300 -0.208 0.000 1.087 305 R HN 0.353 nan 8.270 nan 0.000 0.515 306 A N 0.523 123.283 122.820 -0.101 0.000 1.903 306 A HA 0.157 4.480 4.320 0.004 0.000 0.213 306 A C 1.908 179.465 177.584 -0.045 0.000 1.185 306 A CA 0.899 52.906 52.037 -0.051 0.000 0.628 306 A CB -0.188 18.799 19.000 -0.022 0.000 0.830 306 A HN 0.352 nan 8.150 nan 0.000 0.446 307 A N -1.002 121.791 122.820 -0.044 0.000 2.291 307 A HA 0.455 4.778 4.320 0.004 0.000 0.220 307 A C 1.635 179.215 177.584 -0.006 0.000 1.262 307 A CA 0.489 52.520 52.037 -0.011 0.000 0.867 307 A CB -0.478 18.526 19.000 0.006 0.000 0.888 307 A HN 0.530 nan 8.150 nan 0.000 0.487 308 L N -1.467 119.712 121.223 -0.074 0.000 2.296 308 L HA -0.007 4.335 4.340 0.004 0.000 0.193 308 L C 2.629 179.470 176.870 -0.049 0.000 1.123 308 L CA 1.243 56.032 54.840 -0.084 0.000 0.805 308 L CB -0.448 41.487 42.059 -0.205 0.000 1.004 308 L HN 0.558 nan 8.230 nan 0.000 0.478 309 Q N 0.409 120.175 119.800 -0.057 0.000 2.096 309 Q HA -0.273 4.069 4.340 0.004 0.000 0.208 309 Q C 2.036 178.022 176.000 -0.023 0.000 0.993 309 Q CA 2.991 58.772 55.803 -0.036 0.000 0.862 309 Q CB -0.641 28.077 28.738 -0.033 0.000 0.915 309 Q HN 0.636 nan 8.270 nan 0.000 0.416 310 L N 0.928 122.141 121.223 -0.018 0.000 1.997 310 L HA -0.161 4.181 4.340 0.004 0.000 0.216 310 L C 2.344 179.208 176.870 -0.011 0.000 1.074 310 L CA 1.524 56.358 54.840 -0.009 0.000 0.763 310 L CB -1.306 40.753 42.059 -0.001 0.000 0.890 310 L HN 0.339 nan 8.230 nan 0.000 0.434 311 V N -2.018 117.891 119.914 -0.009 0.000 3.451 311 V HA 0.244 4.366 4.120 0.004 0.000 0.332 311 V C 0.331 176.399 176.094 -0.042 0.000 1.198 311 V CA -0.217 62.073 62.300 -0.016 0.000 1.317 311 V CB -0.798 31.025 31.823 0.000 0.000 1.117 311 V HN 0.129 nan 8.190 nan 0.000 0.421 312 V N 0.810 120.693 119.914 -0.051 0.000 2.808 312 V HA 0.412 4.534 4.120 0.004 0.000 0.308 312 V C -0.786 175.245 176.094 -0.105 0.000 1.099 312 V CA -0.834 61.414 62.300 -0.086 0.000 0.920 312 V CB 2.306 34.091 31.823 -0.063 0.000 1.014 312 V HN 0.512 nan 8.190 nan 0.000 0.425 313 D N 5.235 125.507 120.400 -0.212 0.000 2.423 313 D HA 0.286 4.929 4.640 0.004 0.000 0.238 313 D C -2.342 173.928 176.300 -0.051 0.000 1.142 313 D CA -0.869 53.016 54.000 -0.191 0.000 0.884 313 D CB 0.821 41.414 40.800 -0.345 0.000 1.199 313 D HN 0.292 nan 8.370 nan 0.000 0.438 314 P HA 0.388 nan 4.420 nan 0.000 0.325 314 P C 0.646 178.145 177.300 0.331 0.000 1.298 314 P CA -0.234 62.976 63.100 0.183 0.000 0.771 314 P CB 0.762 32.516 31.700 0.090 0.000 1.389 315 G N -0.373 108.539 108.800 0.188 0.000 2.531 315 G HA2 -0.028 3.934 3.960 0.004 0.000 0.274 315 G HA3 -0.028 3.934 3.960 0.004 0.000 0.274 315 G C -0.943 173.965 174.900 0.013 0.000 1.159 315 G CA 0.688 45.852 45.100 0.106 0.000 0.969 315 G HN 0.992 nan 8.290 nan 0.000 0.554 316 D N -0.781 119.494 120.400 -0.208 0.000 2.671 316 D HA 0.510 5.152 4.640 0.004 0.000 0.273 316 D C -2.020 173.896 176.300 -0.639 0.000 1.264 316 D CA -0.330 53.388 54.000 -0.471 0.000 0.788 316 D CB 0.907 41.617 40.800 -0.150 0.000 1.324 316 D HN 0.370 nan 8.370 nan 0.000 0.424 317 P HA 0.062 nan 4.420 nan 0.000 0.224 317 P C 0.542 177.880 177.300 0.063 0.000 1.159 317 P CA 0.642 63.640 63.100 -0.170 0.000 0.824 317 P CB 0.138 31.853 31.700 0.025 0.000 0.833 318 R N 0.952 121.522 120.500 0.116 0.000 4.902 318 R HA 0.218 4.560 4.340 0.004 0.000 0.201 318 R C 0.877 177.235 176.300 0.097 0.000 2.020 318 R CA 0.360 56.559 56.100 0.164 0.000 1.674 318 R CB -1.667 28.710 30.300 0.129 0.000 1.349 318 R HN 0.116 nan 8.270 nan 0.000 0.813 319 S N -2.068 113.694 115.700 0.103 0.000 2.564 319 S HA 0.089 4.562 4.470 0.004 0.000 0.231 319 S C 1.303 176.018 174.600 0.191 0.000 1.067 319 S CA -0.192 58.079 58.200 0.119 0.000 0.908 319 S CB -0.351 62.913 63.200 0.108 0.000 0.809 319 S HN 0.476 nan 8.310 nan 0.000 0.491 320 Y N 1.144 121.457 120.300 0.020 0.000 2.539 320 Y HA 0.509 5.062 4.550 0.004 0.000 0.284 320 Y C 0.250 176.156 175.900 0.012 0.000 1.134 320 Y CA -0.469 57.638 58.100 0.012 0.000 1.251 320 Y CB 0.455 38.917 38.460 0.004 0.000 1.260 320 Y HN 0.087 nan 8.280 nan 0.000 0.528 321 L N 1.237 122.568 121.223 0.181 0.000 2.334 321 L HA 0.253 4.595 4.340 0.004 0.000 0.277 321 L C -0.246 176.732 176.870 0.179 0.000 1.075 321 L CA 0.040 54.942 54.840 0.103 0.000 0.804 321 L CB 1.019 43.121 42.059 0.071 0.000 1.174 321 L HN 0.245 nan 8.230 nan 0.000 0.438 322 D N -1.034 119.432 120.400 0.110 0.000 2.548 322 D HA -0.022 4.621 4.640 0.004 0.000 0.223 322 D C 0.396 176.844 176.300 0.246 0.000 1.346 322 D CA -0.198 53.932 54.000 0.217 0.000 1.318 322 D CB -0.240 40.617 40.800 0.094 0.000 1.669 322 D HN 0.193 nan 8.370 nan 0.000 0.416 323 N N 0.534 119.262 118.700 0.045 0.000 3.127 323 N HA 0.212 4.955 4.740 0.004 0.000 0.317 323 N C -0.836 174.674 175.510 0.000 0.000 1.242 323 N CA -0.066 53.003 53.050 0.032 0.000 1.203 323 N CB -0.888 37.586 38.487 -0.022 0.000 1.462 323 N HN 0.111 nan 8.380 nan 0.000 0.546 324 F N 0.441 120.365 119.950 -0.043 0.000 2.535 324 F HA 0.240 4.770 4.527 0.004 0.000 0.332 324 F C 1.103 176.870 175.800 -0.056 0.000 1.208 324 F CA 0.210 58.171 58.000 -0.064 0.000 1.330 324 F CB 0.702 39.660 39.000 -0.071 0.000 1.167 324 F HN 0.010 nan 8.300 nan 0.000 0.597 325 I N 0.748 121.380 120.570 0.104 0.000 2.735 325 I HA 0.174 4.346 4.170 0.004 0.000 0.287 325 I C -0.506 175.620 176.117 0.016 0.000 1.452 325 I CA -1.005 60.322 61.300 0.045 0.000 1.061 325 I CB 1.616 39.615 38.000 -0.002 0.000 1.383 325 I HN 0.543 nan 8.210 nan 0.000 0.425 326 K N 5.975 126.387 120.400 0.021 0.000 2.416 326 K HA 0.361 4.683 4.320 0.004 0.000 0.283 326 K C 0.266 176.851 176.600 -0.025 0.000 1.037 326 K CA 0.171 56.456 56.287 -0.003 0.000 0.995 326 K CB 0.290 32.795 32.500 0.008 0.000 0.938 326 K HN 0.555 nan 8.250 nan 0.000 0.475 327 I N 0.382 120.919 120.570 -0.055 0.000 3.790 327 I HA 0.283 4.455 4.170 0.004 0.000 0.305 327 I C 1.104 177.197 176.117 -0.041 0.000 1.253 327 I CA 0.931 62.193 61.300 -0.064 0.000 1.355 327 I CB -0.125 37.797 38.000 -0.130 0.000 1.137 327 I HN 0.871 nan 8.210 nan 0.000 0.435 335 V N 1.685 121.559 119.914 -0.066 0.000 0.673 335 V HA -0.457 3.666 4.120 0.004 0.000 0.092 335 V C 0.863 176.899 176.094 -0.098 0.000 1.052 335 V CA 2.432 64.694 62.300 -0.063 0.000 3.156 335 V CB -1.765 30.026 31.823 -0.053 0.000 0.340 335 V HN 0.644 nan 8.190 nan 0.000 0.313 336 C N -0.336 118.886 119.300 -0.130 0.000 2.710 336 C HA 0.948 5.410 4.460 0.004 0.000 0.367 336 C C -0.153 174.697 174.990 -0.235 0.000 1.315 336 C CA -0.334 58.616 59.018 -0.112 0.000 1.764 336 C CB 1.428 29.184 27.740 0.028 0.000 2.182 336 C HN 0.588 nan 8.230 nan 0.000 0.491 337 I N 0.625 121.042 120.570 -0.256 0.000 2.685 337 I HA 0.578 4.751 4.170 0.004 0.000 0.289 337 I C -0.021 175.810 176.117 -0.477 0.000 1.292 337 I CA 0.345 61.442 61.300 -0.337 0.000 1.050 337 I CB 1.495 39.345 38.000 -0.251 0.000 1.301 337 I HN 0.866 nan 8.210 nan 0.000 0.425 338 A N 3.549 126.004 122.820 -0.609 0.000 2.616 338 A HA 1.019 5.341 4.320 0.004 0.000 0.253 338 A C -0.775 176.614 177.584 -0.326 0.000 1.239 338 A CA -0.480 51.135 52.037 -0.704 0.000 0.914 338 A CB 1.327 19.605 19.000 -1.204 0.000 1.454 338 A HN 0.540 nan 8.150 nan 0.000 0.460 339 T N -0.419 113.994 114.554 -0.235 0.000 2.909 339 T HA 0.555 4.907 4.350 0.004 0.000 0.299 339 T C -0.907 173.742 174.700 -0.084 0.000 1.073 339 T CA -0.529 61.496 62.100 -0.125 0.000 0.999 339 T CB 1.313 70.130 68.868 -0.085 0.000 1.098 339 T HN 0.745 nan 8.240 nan 0.000 0.477 340 V N 3.353 123.235 119.914 -0.054 0.000 2.385 340 V HA 0.268 4.391 4.120 0.004 0.000 0.269 340 V C 1.887 177.951 176.094 -0.049 0.000 1.043 340 V CA -0.841 61.451 62.300 -0.014 0.000 0.906 340 V CB 0.381 32.213 31.823 0.016 0.000 0.995 340 V HN 0.936 nan 8.190 nan 0.000 0.467 341 R N 3.376 123.812 120.500 -0.108 0.000 2.189 341 R HA -0.092 4.250 4.340 0.004 0.000 0.223 341 R C 1.905 178.119 176.300 -0.144 0.000 1.092 341 R CA 1.537 57.548 56.100 -0.149 0.000 0.989 341 R CB -0.574 29.596 30.300 -0.217 0.000 0.876 341 R HN 0.694 nan 8.270 nan 0.000 0.457 342 S N 0.929 116.551 115.700 -0.130 0.000 2.406 342 S HA -0.016 4.456 4.470 0.004 0.000 0.228 342 S C 1.888 176.483 174.600 -0.008 0.000 1.020 342 S CA 1.476 59.651 58.200 -0.043 0.000 0.965 342 S CB 0.101 63.386 63.200 0.141 0.000 0.798 342 S HN 0.445 nan 8.310 nan 0.000 0.488 343 S N -2.229 113.468 115.700 -0.006 0.000 3.171 343 S HA 0.516 4.988 4.470 0.004 0.000 0.258 343 S C 1.406 175.995 174.600 -0.019 0.000 1.083 343 S CA 0.411 58.605 58.200 -0.009 0.000 0.801 343 S CB 0.730 63.929 63.200 -0.001 0.000 0.831 343 S HN 1.429 nan 8.310 nan 0.000 0.462 344 G N 1.105 109.890 108.800 -0.024 0.000 2.273 344 G HA2 0.101 4.064 3.960 0.004 0.000 0.162 344 G HA3 0.101 4.064 3.960 0.004 0.000 0.162 344 G C 0.152 175.034 174.900 -0.030 0.000 1.006 344 G CA 0.024 45.106 45.100 -0.030 0.000 0.704 344 G HN 0.774 nan 8.290 nan 0.000 0.487 345 K N 0.392 120.776 120.400 -0.026 0.000 2.527 345 K HA 0.551 4.874 4.320 0.004 0.000 0.278 345 K C 0.480 177.056 176.600 -0.040 0.000 0.981 345 K CA 0.977 57.250 56.287 -0.024 0.000 1.009 345 K CB -0.170 32.310 32.500 -0.032 0.000 0.895 345 K HN 1.410 nan 8.250 nan 0.000 0.493 346 L N -0.550 120.660 121.223 -0.022 0.000 2.344 346 L HA 0.859 5.201 4.340 0.004 0.000 0.272 346 L C -0.027 176.841 176.870 -0.002 0.000 1.035 346 L CA -1.336 53.477 54.840 -0.045 0.000 0.807 346 L CB 1.476 43.519 42.059 -0.027 0.000 1.237 346 L HN 0.317 nan 8.230 nan 0.000 0.442 347 V N 0.184 120.059 119.914 -0.064 0.000 2.914 347 V HA 0.892 5.015 4.120 0.004 0.000 0.314 347 V C -0.297 175.741 176.094 -0.093 0.000 1.084 347 V CA -0.576 61.736 62.300 0.019 0.000 0.963 347 V CB 2.031 33.873 31.823 0.031 0.000 1.025 347 V HN 1.090 nan 8.190 nan 0.000 0.432 348 A N 3.092 125.883 122.820 -0.048 0.000 2.273 348 A HA 0.800 5.122 4.320 0.004 0.000 0.315 348 A C -0.674 176.845 177.584 -0.108 0.000 1.256 348 A CA -0.420 51.464 52.037 -0.256 0.000 0.851 348 A CB 0.966 19.553 19.000 -0.690 0.000 1.172 348 A HN 0.627 nan 8.150 nan 0.000 0.508 349 V N 2.732 122.566 119.914 -0.134 0.000 2.863 349 V HA 0.499 4.622 4.120 0.004 0.000 0.307 349 V C 0.301 176.351 176.094 -0.074 0.000 1.061 349 V CA -0.608 61.640 62.300 -0.087 0.000 1.024 349 V CB 1.676 33.404 31.823 -0.159 0.000 1.049 349 V HN 0.883 nan 8.190 nan 0.000 0.471 350 K N 1.192 121.581 120.400 -0.017 0.000 2.621 350 K HA 0.638 4.960 4.320 0.004 0.000 0.233 350 K C -0.372 176.271 176.600 0.071 0.000 0.972 350 K CA -0.637 55.657 56.287 0.013 0.000 0.988 350 K CB 1.198 33.716 32.500 0.029 0.000 1.187 350 K HN 0.573 nan 8.250 nan 0.000 0.471 351 K N 1.480 121.932 120.400 0.086 0.000 2.136 351 K HA 0.741 5.063 4.320 0.004 0.000 0.237 351 K C 0.315 177.043 176.600 0.214 0.000 1.048 351 K CA 0.705 57.138 56.287 0.243 0.000 0.880 351 K CB 0.126 32.847 32.500 0.369 0.000 1.105 351 K HN 0.947 nan 8.250 nan 0.000 0.507 352 M N -1.736 118.015 119.600 0.252 0.000 3.196 352 M HA 0.616 5.099 4.480 0.004 0.000 0.279 352 M C -0.424 175.959 176.300 0.138 0.000 1.173 352 M CA 0.252 55.652 55.300 0.167 0.000 0.820 352 M CB -0.009 32.678 32.600 0.145 0.000 1.621 352 M HN 1.895 nan 8.290 nan 0.000 0.521 363 L N 0.220 121.597 121.223 0.257 0.000 2.465 363 L HA -0.081 4.261 4.340 0.004 0.000 0.224 363 L C 2.027 179.041 176.870 0.241 0.000 1.145 363 L CA 1.104 56.081 54.840 0.229 0.000 0.834 363 L CB -0.195 41.997 42.059 0.221 0.000 0.944 363 L HN 0.632 nan 8.230 nan 0.000 0.451 364 F N 0.551 120.608 119.950 0.180 0.000 2.147 364 F HA -0.328 4.202 4.527 0.004 0.000 0.301 364 F C 2.080 177.934 175.800 0.089 0.000 1.084 364 F CA 1.984 60.068 58.000 0.140 0.000 1.268 364 F CB -0.407 38.690 39.000 0.162 0.000 1.009 364 F HN 0.198 nan 8.300 nan 0.000 0.486 365 N N 0.566 119.208 118.700 -0.096 0.000 2.244 365 N HA -0.150 4.593 4.740 0.004 0.000 0.183 365 N C 1.862 177.255 175.510 -0.195 0.000 1.016 365 N CA 1.280 54.196 53.050 -0.224 0.000 0.866 365 N CB -0.324 38.200 38.487 0.061 0.000 0.980 365 N HN 0.587 nan 8.380 nan 0.000 0.430 366 E N -0.068 120.079 120.200 -0.089 0.000 2.028 366 E HA -0.076 4.277 4.350 0.004 0.000 0.191 366 E C 1.818 178.328 176.600 -0.149 0.000 0.988 366 E CA 0.736 57.085 56.400 -0.084 0.000 0.799 366 E CB 0.090 29.785 29.700 -0.009 0.000 0.755 366 E HN -0.037 nan 8.360 nan 0.000 0.447 367 V N 0.218 120.043 119.914 -0.148 0.000 2.220 367 V HA -0.286 3.837 4.120 0.004 0.000 0.246 367 V C 2.331 178.311 176.094 -0.191 0.000 1.049 367 V CA 1.800 64.017 62.300 -0.138 0.000 1.003 367 V CB -0.395 31.371 31.823 -0.094 0.000 0.634 367 V HN 0.210 nan 8.190 nan 0.000 0.444 368 V N -0.016 119.707 119.914 -0.318 0.000 2.261 368 V HA -0.245 3.877 4.120 0.004 0.000 0.246 368 V C 2.194 178.156 176.094 -0.221 0.000 1.047 368 V CA 2.238 64.368 62.300 -0.284 0.000 1.015 368 V CB -0.563 30.997 31.823 -0.438 0.000 0.642 368 V HN 0.416 nan 8.190 nan 0.000 0.446 369 I N -0.750 119.656 120.570 -0.274 0.000 2.179 369 I HA -0.227 3.945 4.170 0.004 0.000 0.242 369 I C 2.270 178.291 176.117 -0.159 0.000 1.088 369 I CA 1.649 62.840 61.300 -0.181 0.000 1.357 369 I CB -0.455 37.438 38.000 -0.178 0.000 1.051 369 I HN 0.313 nan 8.210 nan 0.000 0.409 370 M N 0.546 120.025 119.600 -0.201 0.000 2.428 370 M HA 0.031 4.513 4.480 0.004 0.000 0.239 370 M C 2.098 178.328 176.300 -0.116 0.000 1.121 370 M CA 0.548 55.716 55.300 -0.220 0.000 1.019 370 M CB -0.500 31.858 32.600 -0.403 0.000 1.485 370 M HN 0.299 nan 8.290 nan 0.000 0.484 371 R N 0.290 120.729 120.500 -0.102 0.000 2.189 371 R HA -0.047 4.295 4.340 0.004 0.000 0.223 371 R C -0.526 175.755 176.300 -0.032 0.000 1.092 371 R CA 1.100 57.159 56.100 -0.067 0.000 0.989 371 R CB -0.458 29.797 30.300 -0.075 0.000 0.876 371 R HN 0.085 nan 8.270 nan 0.000 0.457 372 D N 0.488 120.877 120.400 -0.018 0.000 2.557 372 D HA 0.222 4.864 4.640 0.004 0.000 0.236 372 D C -1.237 175.134 176.300 0.118 0.000 1.154 372 D CA -0.001 54.013 54.000 0.023 0.000 0.985 372 D CB 0.020 40.830 40.800 0.016 0.000 1.010 372 D HN 0.225 nan 8.370 nan 0.000 0.516 373 Y N -0.215 120.040 120.300 -0.075 0.000 2.791 373 Y HA 0.378 4.930 4.550 0.004 0.000 0.379 373 Y C -1.749 174.115 175.900 -0.061 0.000 1.168 373 Y CA -0.533 57.526 58.100 -0.068 0.000 1.356 373 Y CB 0.360 38.757 38.460 -0.105 0.000 1.444 373 Y HN 0.180 nan 8.280 nan 0.000 0.515 374 Q N 3.814 123.310 119.800 -0.508 0.000 2.380 374 Q HA 0.527 4.869 4.340 0.004 0.000 0.245 374 Q C -2.490 173.320 176.000 -0.317 0.000 0.893 374 Q CA -0.698 54.967 55.803 -0.230 0.000 0.922 374 Q CB 1.609 30.268 28.738 -0.131 0.000 1.432 374 Q HN 0.862 nan 8.270 nan 0.000 0.434 375 H N 1.502 120.506 119.070 -0.110 0.000 2.768 375 H HA 0.342 4.900 4.556 0.004 0.000 0.371 375 H C 0.466 175.811 175.328 0.028 0.000 1.151 375 H CA -0.300 55.734 56.048 -0.023 0.000 1.165 375 H CB 2.132 31.991 29.762 0.161 0.000 1.722 375 H HN 0.921 nan 8.280 nan 0.000 0.543 376 E N 2.226 122.572 120.200 0.245 0.000 2.510 376 E HA -0.126 4.226 4.350 0.004 0.000 0.202 376 E C -0.117 176.613 176.600 0.217 0.000 1.072 376 E CA 0.793 57.304 56.400 0.186 0.000 0.883 376 E CB -0.070 29.687 29.700 0.095 0.000 0.818 376 E HN 0.498 nan 8.360 nan 0.000 0.548 377 N N -0.309 118.556 118.700 0.276 0.000 2.171 377 N HA 0.111 4.854 4.740 0.004 0.000 0.212 377 N C -1.122 174.419 175.510 0.051 0.000 1.184 377 N CA -0.082 53.014 53.050 0.078 0.000 0.888 377 N CB 1.528 39.955 38.487 -0.100 0.000 1.038 377 N HN -0.117 nan 8.380 nan 0.000 0.517 378 V N 1.544 121.530 119.914 0.120 0.000 2.407 378 V HA 0.283 4.406 4.120 0.004 0.000 0.291 378 V C 0.185 176.336 176.094 0.094 0.000 1.018 378 V CA -0.983 61.405 62.300 0.147 0.000 0.842 378 V CB 1.876 33.829 31.823 0.216 0.000 0.996 378 V HN -0.200 nan 8.190 nan 0.000 0.426 379 V N 4.338 124.296 119.914 0.072 0.000 2.506 379 V HA -0.053 4.070 4.120 0.004 0.000 0.296 379 V C 0.906 176.962 176.094 -0.064 0.000 1.004 379 V CA 0.503 62.809 62.300 0.009 0.000 1.150 379 V CB 0.282 32.119 31.823 0.023 0.000 0.911 379 V HN 1.010 nan 8.190 nan 0.000 0.476 380 E N 5.584 125.688 120.200 -0.160 0.000 2.366 380 E HA 0.119 4.472 4.350 0.004 0.000 0.266 380 E C 0.111 176.389 176.600 -0.537 0.000 1.015 380 E CA -0.366 55.850 56.400 -0.306 0.000 0.906 380 E CB 0.605 30.106 29.700 -0.333 0.000 0.979 380 E HN 0.697 nan 8.360 nan 0.000 0.443 381 M N 6.839 126.242 119.600 -0.329 0.000 2.069 381 M HA 0.146 4.628 4.480 0.004 0.000 0.349 381 M C -0.919 175.266 176.300 -0.191 0.000 1.194 381 M CA -0.311 54.834 55.300 -0.259 0.000 1.081 381 M CB 0.411 32.936 32.600 -0.125 0.000 1.500 381 M HN 0.744 nan 8.290 nan 0.000 0.438 382 Y N 3.457 123.771 120.300 0.024 0.000 2.114 382 Y HA 0.043 4.596 4.550 0.004 0.000 0.284 382 Y C 0.480 176.380 175.900 -0.001 0.000 1.119 382 Y CA 0.594 58.705 58.100 0.019 0.000 1.108 382 Y CB 0.221 38.705 38.460 0.040 0.000 0.995 382 Y HN 0.619 nan 8.280 nan 0.000 0.491 383 N N -1.510 117.296 118.700 0.178 0.000 2.494 383 N HA 0.365 5.107 4.740 0.004 0.000 0.270 383 N C -1.747 173.712 175.510 -0.086 0.000 1.285 383 N CA -0.627 52.425 53.050 0.003 0.000 0.812 383 N CB 2.174 40.709 38.487 0.080 0.000 1.557 383 N HN 0.005 nan 8.380 nan 0.000 0.487 384 S N 0.289 115.755 115.700 -0.389 0.000 2.571 384 S HA 0.768 5.240 4.470 0.004 0.000 0.284 384 S C -1.680 172.621 174.600 -0.498 0.000 1.128 384 S CA -0.576 57.470 58.200 -0.256 0.000 0.970 384 S CB 0.702 63.839 63.200 -0.106 0.000 1.039 384 S HN 0.555 nan 8.310 nan 0.000 0.485 385 Y N 1.094 121.483 120.300 0.148 0.000 2.655 385 Y HA 0.760 5.313 4.550 0.004 0.000 0.336 385 Y C -1.190 174.749 175.900 0.066 0.000 1.154 385 Y CA -1.599 56.565 58.100 0.107 0.000 1.055 385 Y CB 1.403 39.943 38.460 0.133 0.000 1.295 385 Y HN 0.766 nan 8.280 nan 0.000 0.465 386 L N -0.645 120.666 121.223 0.147 0.000 2.482 386 L HA 0.841 5.183 4.340 0.004 0.000 0.263 386 L C -1.466 175.325 176.870 -0.133 0.000 0.957 386 L CA -1.155 53.662 54.840 -0.038 0.000 0.836 386 L CB 1.336 43.375 42.059 -0.033 0.000 1.324 386 L HN 0.318 nan 8.230 nan 0.000 0.406 387 V N 2.432 122.163 119.914 -0.305 0.000 2.347 387 V HA 0.834 4.956 4.120 0.004 0.000 0.280 387 V C 1.159 177.125 176.094 -0.213 0.000 1.021 387 V CA 0.520 62.663 62.300 -0.262 0.000 0.847 387 V CB 0.013 31.632 31.823 -0.340 0.000 0.990 387 V HN 1.334 nan 8.190 nan 0.000 0.444 388 G N 5.070 113.792 108.800 -0.130 0.000 2.574 388 G HA2 -0.271 3.691 3.960 0.004 0.000 0.301 388 G HA3 -0.271 3.691 3.960 0.004 0.000 0.301 388 G C 0.242 175.094 174.900 -0.080 0.000 1.166 388 G CA 0.549 45.592 45.100 -0.094 0.000 0.971 388 G HN 0.636 nan 8.290 nan 0.000 0.542 389 D N 3.598 123.954 120.400 -0.074 0.000 2.587 389 D HA 0.526 5.169 4.640 0.004 0.000 0.233 389 D C 0.809 177.080 176.300 -0.048 0.000 1.213 389 D CA 1.286 55.261 54.000 -0.042 0.000 0.827 389 D CB 0.185 40.977 40.800 -0.013 0.000 1.006 389 D HN 0.964 nan 8.370 nan 0.000 0.490 390 E N 0.603 120.741 120.200 -0.104 0.000 2.265 390 E HA 0.444 4.797 4.350 0.004 0.000 0.262 390 E C -1.164 175.371 176.600 -0.108 0.000 0.889 390 E CA -0.799 55.528 56.400 -0.120 0.000 0.789 390 E CB 1.222 30.764 29.700 -0.263 0.000 1.221 390 E HN 0.151 nan 8.360 nan 0.000 0.414 391 L N 2.505 123.766 121.223 0.063 0.000 2.290 391 L HA 0.607 4.949 4.340 0.004 0.000 0.284 391 L C -0.464 176.674 176.870 0.446 0.000 1.078 391 L CA -0.218 54.725 54.840 0.171 0.000 0.815 391 L CB 0.531 42.677 42.059 0.145 0.000 1.162 391 L HN 0.748 nan 8.230 nan 0.000 0.435 392 W N 5.873 127.255 121.300 0.137 0.000 2.376 392 W HA 0.573 5.235 4.660 0.004 0.000 0.312 392 W C -1.093 175.559 176.519 0.221 0.000 1.060 392 W CA -1.096 56.358 57.345 0.183 0.000 1.221 392 W CB 1.966 31.554 29.460 0.213 0.000 1.281 392 W HN 0.182 nan 8.180 nan 0.000 0.456 393 V N 5.329 125.435 119.914 0.319 0.000 2.407 393 V HA 0.175 4.298 4.120 0.004 0.000 0.291 393 V C 0.025 176.217 176.094 0.164 0.000 1.018 393 V CA -0.839 61.587 62.300 0.210 0.000 0.842 393 V CB 1.452 33.350 31.823 0.124 0.000 0.996 393 V HN 0.225 nan 8.190 nan 0.000 0.426 394 V N 6.213 126.265 119.914 0.229 0.000 2.555 394 V HA 0.490 4.612 4.120 0.004 0.000 0.286 394 V C 0.051 176.291 176.094 0.244 0.000 1.044 394 V CA 0.005 62.454 62.300 0.249 0.000 1.026 394 V CB 1.066 33.088 31.823 0.332 0.000 0.981 394 V HN 0.882 nan 8.190 nan 0.000 0.480 395 M N 2.962 122.701 119.600 0.232 0.000 2.531 395 M HA 0.387 4.870 4.480 0.004 0.000 0.286 395 M C -0.507 175.860 176.300 0.112 0.000 1.232 395 M CA -0.291 55.023 55.300 0.022 0.000 0.877 395 M CB 2.403 35.011 32.600 0.013 0.000 1.726 395 M HN 0.716 nan 8.290 nan 0.000 0.463 396 E N 2.577 122.659 120.200 -0.197 0.000 2.220 396 E HA 0.094 4.447 4.350 0.004 0.000 0.272 396 E C -1.671 175.040 176.600 0.186 0.000 1.099 396 E CA 0.035 56.487 56.400 0.087 0.000 0.907 396 E CB 0.410 30.049 29.700 -0.101 0.000 1.022 396 E HN 0.508 nan 8.360 nan 0.000 0.428 397 F N 5.052 125.053 119.950 0.084 0.000 2.399 397 F HA 0.443 4.972 4.527 0.004 0.000 0.334 397 F C -1.124 174.697 175.800 0.035 0.000 1.097 397 F CA -0.752 57.270 58.000 0.038 0.000 1.076 397 F CB 0.638 39.650 39.000 0.019 0.000 1.162 397 F HN 0.351 nan 8.300 nan 0.000 0.495 398 L N 4.136 124.718 121.223 -1.068 0.000 2.409 398 L HA 0.460 4.803 4.340 0.004 0.000 0.262 398 L C -1.101 175.178 176.870 -0.985 0.000 0.992 398 L CA -0.563 53.839 54.840 -0.731 0.000 0.817 398 L CB 2.415 44.284 42.059 -0.316 0.000 1.350 398 L HN 0.512 nan 8.230 nan 0.000 0.411 399 E N 0.782 120.688 120.200 -0.490 0.000 2.191 399 E HA 0.654 5.007 4.350 0.004 0.000 0.263 399 E C 0.156 176.708 176.600 -0.081 0.000 0.881 399 E CA -0.041 56.183 56.400 -0.294 0.000 0.757 399 E CB 1.841 31.423 29.700 -0.195 0.000 1.147 399 E HN 0.824 nan 8.360 nan 0.000 0.414 400 G N 2.228 111.004 108.800 -0.041 0.000 4.080 400 G HA2 0.233 4.196 3.960 0.004 0.000 0.219 400 G HA3 0.233 4.196 3.960 0.004 0.000 0.219 400 G C 0.535 175.431 174.900 -0.007 0.000 0.843 400 G CA 0.144 45.248 45.100 0.008 0.000 0.856 400 G HN 1.006 nan 8.290 nan 0.000 0.616 401 G N -0.163 108.627 108.800 -0.017 0.000 2.782 401 G HA2 0.380 4.342 3.960 0.004 0.000 0.228 401 G HA3 0.380 4.342 3.960 0.004 0.000 0.228 401 G C 0.193 175.088 174.900 -0.008 0.000 1.372 401 G CA 0.594 45.694 45.100 0.001 0.000 0.862 401 G HN 1.931 nan 8.290 nan 0.000 0.547 402 A N -1.353 121.467 122.820 0.001 0.000 2.311 402 A HA 0.799 5.121 4.320 0.004 0.000 0.334 402 A C 1.199 178.780 177.584 -0.004 0.000 1.139 402 A CA 0.265 52.295 52.037 -0.011 0.000 0.830 402 A CB 1.586 20.577 19.000 -0.014 0.000 1.234 402 A HN 1.901 nan 8.150 nan 0.000 0.483 403 L N 1.233 122.444 121.223 -0.019 0.000 2.353 403 L HA -0.073 4.269 4.340 0.004 0.000 0.220 403 L C 2.216 179.092 176.870 0.009 0.000 1.133 403 L CA 2.392 57.226 54.840 -0.010 0.000 0.798 403 L CB -0.451 41.590 42.059 -0.029 0.000 0.922 403 L HN 0.856 nan 8.230 nan 0.000 0.445 404 T N -0.946 113.615 114.554 0.012 0.000 2.833 404 T HA -0.136 4.216 4.350 0.004 0.000 0.269 404 T C 1.231 175.971 174.700 0.068 0.000 1.054 404 T CA 1.406 63.528 62.100 0.037 0.000 1.135 404 T CB -0.275 68.616 68.868 0.039 0.000 0.869 404 T HN 0.383 nan 8.240 nan 0.000 0.466 405 D N 0.522 120.967 120.400 0.076 0.000 2.348 405 D HA 0.030 4.672 4.640 0.004 0.000 0.216 405 D C 1.455 177.850 176.300 0.158 0.000 0.970 405 D CA 0.439 54.515 54.000 0.127 0.000 0.889 405 D CB -0.010 40.839 40.800 0.082 0.000 0.912 405 D HN 0.330 nan 8.370 nan 0.000 0.524 406 I N -0.300 120.328 120.570 0.097 0.000 2.726 406 I HA -0.097 4.075 4.170 0.004 0.000 0.243 406 I C 2.474 178.639 176.117 0.079 0.000 1.082 406 I CA 0.220 61.570 61.300 0.084 0.000 1.447 406 I CB -1.000 37.022 38.000 0.037 0.000 1.250 406 I HN -0.197 nan 8.210 nan 0.000 0.453 407 V N 1.479 121.417 119.914 0.040 0.000 2.370 407 V HA -0.330 3.792 4.120 0.004 0.000 0.252 407 V C 2.543 178.629 176.094 -0.013 0.000 1.068 407 V CA 2.612 64.921 62.300 0.014 0.000 1.061 407 V CB -1.400 30.428 31.823 0.008 0.000 0.656 407 V HN 0.668 nan 8.190 nan 0.000 0.455 408 T N -3.569 110.959 114.554 -0.043 0.000 3.035 408 T HA -0.117 4.235 4.350 0.004 0.000 0.268 408 T C 1.512 175.987 174.700 -0.375 0.000 1.109 408 T CA 1.338 63.310 62.100 -0.213 0.000 1.119 408 T CB -0.221 68.469 68.868 -0.298 0.000 0.900 408 T HN 0.667 nan 8.240 nan 0.000 0.503 409 H N 0.929 120.009 119.070 0.017 0.000 2.521 409 H HA 0.236 4.794 4.556 0.004 0.000 0.267 409 H C 1.297 176.629 175.328 0.007 0.000 0.963 409 H CA 1.104 57.159 56.048 0.012 0.000 1.175 409 H CB 0.411 30.180 29.762 0.012 0.000 1.450 409 H HN 0.506 nan 8.280 nan 0.000 0.472 410 T N 0.189 114.820 114.554 0.128 0.000 2.919 410 T HA 0.412 4.764 4.350 0.004 0.000 0.282 410 T C 0.316 175.036 174.700 0.033 0.000 1.020 410 T CA -1.125 61.014 62.100 0.066 0.000 0.994 410 T CB 2.695 71.595 68.868 0.053 0.000 1.180 410 T HN 0.151 nan 8.240 nan 0.000 0.566 411 R N 1.688 122.200 120.500 0.020 0.000 2.246 411 R HA 0.432 4.775 4.340 0.004 0.000 0.332 411 R C -0.558 175.746 176.300 0.007 0.000 0.974 411 R CA -0.559 55.547 56.100 0.009 0.000 0.837 411 R CB 0.197 30.499 30.300 0.004 0.000 1.145 411 R HN 0.849 nan 8.270 nan 0.000 0.467 412 M N 2.730 122.333 119.600 0.005 0.000 2.184 412 M HA 0.035 4.518 4.480 0.004 0.000 0.296 412 M C 0.627 176.931 176.300 0.006 0.000 1.165 412 M CA 0.433 55.735 55.300 0.005 0.000 1.175 412 M CB 0.413 33.016 32.600 0.005 0.000 1.392 412 M HN 0.836 nan 8.290 nan 0.000 0.457 413 N N -1.129 117.575 118.700 0.006 0.000 2.531 413 N HA 0.197 4.939 4.740 0.004 0.000 0.290 413 N C -0.001 175.525 175.510 0.026 0.000 1.257 413 N CA -0.619 52.438 53.050 0.011 0.000 0.863 413 N CB 0.948 39.435 38.487 0.001 0.000 1.320 413 N HN 0.544 nan 8.380 nan 0.000 0.538 414 E N -0.304 119.922 120.200 0.045 0.000 2.153 414 E HA -0.250 4.102 4.350 0.004 0.000 0.194 414 E C 1.028 177.616 176.600 -0.021 0.000 0.988 414 E CA 1.161 57.615 56.400 0.091 0.000 0.811 414 E CB -0.069 29.709 29.700 0.130 0.000 0.746 414 E HN 0.845 nan 8.360 nan 0.000 0.466 415 E N 1.481 121.652 120.200 -0.049 0.000 2.028 415 E HA -0.236 4.116 4.350 0.004 0.000 0.191 415 E C 2.022 178.575 176.600 -0.078 0.000 0.988 415 E CA 1.150 57.496 56.400 -0.090 0.000 0.799 415 E CB -0.008 29.651 29.700 -0.067 0.000 0.755 415 E HN 0.159 nan 8.360 nan 0.000 0.447 416 Q N 0.502 120.276 119.800 -0.043 0.000 2.050 416 Q HA -0.116 4.227 4.340 0.004 0.000 0.202 416 Q C 2.346 178.334 176.000 -0.020 0.000 0.980 416 Q CA 2.035 57.819 55.803 -0.032 0.000 0.840 416 Q CB -0.157 28.569 28.738 -0.019 0.000 0.898 416 Q HN 0.395 nan 8.270 nan 0.000 0.424 417 I N 0.495 121.072 120.570 0.011 0.000 2.118 417 I HA -0.345 3.827 4.170 0.004 0.000 0.241 417 I C 2.340 178.496 176.117 0.065 0.000 1.070 417 I CA 1.232 62.566 61.300 0.057 0.000 1.327 417 I CB -0.460 37.616 38.000 0.126 0.000 1.034 417 I HN 0.211 nan 8.210 nan 0.000 0.405 418 A N 0.475 123.286 122.820 -0.016 0.000 1.972 418 A HA -0.148 4.175 4.320 0.004 0.000 0.219 418 A C 2.492 179.977 177.584 -0.165 0.000 1.169 418 A CA 1.830 53.707 52.037 -0.268 0.000 0.635 418 A CB -0.796 17.740 19.000 -0.774 0.000 0.810 418 A HN 0.463 nan 8.150 nan 0.000 0.446 419 A N -0.661 122.091 122.820 -0.113 0.000 1.969 419 A HA 0.081 4.403 4.320 0.004 0.000 0.218 419 A C 2.155 179.712 177.584 -0.045 0.000 1.169 419 A CA 1.605 53.596 52.037 -0.077 0.000 0.635 419 A CB -0.650 18.309 19.000 -0.067 0.000 0.810 419 A HN 0.372 nan 8.150 nan 0.000 0.445 420 V N -0.960 118.936 119.914 -0.030 0.000 2.453 420 V HA -0.254 3.869 4.120 0.004 0.000 0.247 420 V C 2.579 178.665 176.094 -0.013 0.000 1.048 420 V CA 1.710 63.996 62.300 -0.024 0.000 1.049 420 V CB -1.129 30.682 31.823 -0.020 0.000 0.672 420 V HN 0.702 nan 8.190 nan 0.000 0.457 421 C N -0.072 119.234 119.300 0.011 0.000 2.491 421 C HA -0.153 4.309 4.460 0.004 0.000 0.283 421 C C 2.705 177.723 174.990 0.046 0.000 1.238 421 C CA 1.422 60.468 59.018 0.047 0.000 1.735 421 C CB -1.078 26.712 27.740 0.084 0.000 2.080 421 C HN 0.641 nan 8.230 nan 0.000 0.463 422 L N 1.569 122.806 121.223 0.022 0.000 2.079 422 L HA -0.093 4.249 4.340 0.004 0.000 0.210 422 L C 2.589 179.470 176.870 0.017 0.000 1.081 422 L CA 2.065 56.926 54.840 0.035 0.000 0.752 422 L CB -0.595 41.468 42.059 0.007 0.000 0.896 422 L HN 0.328 nan 8.230 nan 0.000 0.433 423 A N -0.517 122.299 122.820 -0.006 0.000 1.873 423 A HA -0.225 4.098 4.320 0.004 0.000 0.218 423 A C 2.246 179.806 177.584 -0.041 0.000 1.193 423 A CA 2.365 54.392 52.037 -0.017 0.000 0.629 423 A CB -1.310 17.674 19.000 -0.026 0.000 0.826 423 A HN 0.324 nan 8.150 nan 0.000 0.447 424 V N -0.188 119.698 119.914 -0.046 0.000 2.469 424 V HA -0.253 3.870 4.120 0.004 0.000 0.251 424 V C 2.513 178.566 176.094 -0.068 0.000 1.064 424 V CA 1.961 64.213 62.300 -0.079 0.000 1.066 424 V CB -0.632 31.148 31.823 -0.072 0.000 0.667 424 V HN 0.555 nan 8.190 nan 0.000 0.461 425 L N -1.138 120.080 121.223 -0.009 0.000 2.131 425 L HA -0.157 4.185 4.340 0.004 0.000 0.206 425 L C 2.597 179.476 176.870 0.015 0.000 1.087 425 L CA 1.148 56.002 54.840 0.024 0.000 0.767 425 L CB -0.325 41.788 42.059 0.090 0.000 0.917 425 L HN 0.312 nan 8.230 nan 0.000 0.441 426 Q N -0.349 119.458 119.800 0.011 0.000 2.096 426 Q HA -0.212 4.130 4.340 0.004 0.000 0.204 426 Q C 2.282 178.251 176.000 -0.053 0.000 0.982 426 Q CA 2.087 57.917 55.803 0.045 0.000 0.850 426 Q CB -0.215 28.574 28.738 0.084 0.000 0.901 426 Q HN 0.552 nan 8.270 nan 0.000 0.422 427 A N 0.402 123.078 122.820 -0.241 0.000 1.828 427 A HA -0.202 4.120 4.320 0.004 0.000 0.215 427 A C 2.007 179.514 177.584 -0.129 0.000 1.203 427 A CA 1.375 53.216 52.037 -0.327 0.000 0.614 427 A CB -1.056 17.791 19.000 -0.255 0.000 0.844 427 A HN 0.375 nan 8.150 nan 0.000 0.445 428 L N -0.387 120.743 121.223 -0.154 0.000 2.034 428 L HA -0.272 4.070 4.340 0.004 0.000 0.217 428 L C 2.882 179.656 176.870 -0.160 0.000 1.077 428 L CA 1.805 56.477 54.840 -0.279 0.000 0.769 428 L CB -0.679 41.236 42.059 -0.239 0.000 0.890 428 L HN 0.422 nan 8.230 nan 0.000 0.435 429 S N -0.939 114.766 115.700 0.008 0.000 2.392 429 S HA -0.166 4.307 4.470 0.004 0.000 0.232 429 S C 1.782 176.467 174.600 0.143 0.000 1.041 429 S CA 1.441 59.705 58.200 0.105 0.000 1.026 429 S CB -0.026 63.242 63.200 0.114 0.000 0.845 429 S HN 0.227 nan 8.310 nan 0.000 0.465 430 V N 0.682 120.696 119.914 0.168 0.000 2.795 430 V HA 0.145 4.267 4.120 0.004 0.000 0.243 430 V C 1.869 178.097 176.094 0.222 0.000 1.069 430 V CA 0.583 63.028 62.300 0.242 0.000 1.089 430 V CB -0.327 31.714 31.823 0.363 0.000 0.756 430 V HN 0.379 nan 8.190 nan 0.000 0.471 431 L N -0.409 120.868 121.223 0.090 0.000 2.187 431 L HA -0.231 4.111 4.340 0.004 0.000 0.213 431 L C 2.327 179.239 176.870 0.069 0.000 1.100 431 L CA 1.872 56.663 54.840 -0.081 0.000 0.765 431 L CB -0.630 41.318 42.059 -0.184 0.000 0.904 431 L HN 0.487 nan 8.230 nan 0.000 0.437 432 H N -1.253 117.861 119.070 0.074 0.000 2.306 432 H HA 0.009 4.568 4.556 0.004 0.000 0.307 432 H C 2.358 177.729 175.328 0.072 0.000 1.061 432 H CA 0.590 56.682 56.048 0.073 0.000 1.359 432 H CB 0.102 29.910 29.762 0.077 0.000 1.407 432 H HN 0.312 nan 8.280 nan 0.000 0.517 433 A N 1.012 123.962 122.820 0.217 0.000 1.948 433 A HA -0.245 4.078 4.320 0.004 0.000 0.220 433 A C 2.011 179.670 177.584 0.124 0.000 1.177 433 A CA 1.630 53.751 52.037 0.140 0.000 0.636 433 A CB -0.506 18.570 19.000 0.126 0.000 0.815 433 A HN 0.505 nan 8.150 nan 0.000 0.449 434 Q N -1.648 118.239 119.800 0.145 0.000 2.515 434 Q HA 0.139 4.482 4.340 0.004 0.000 0.212 434 Q C 1.004 177.063 176.000 0.099 0.000 0.970 434 Q CA 0.445 56.325 55.803 0.129 0.000 0.941 434 Q CB -0.211 28.633 28.738 0.177 0.000 0.998 434 Q HN 0.971 nan 8.270 nan 0.000 0.518 435 G N 0.219 109.084 108.800 0.109 0.000 2.171 435 G HA2 -0.218 3.744 3.960 0.004 0.000 0.238 435 G HA3 -0.218 3.744 3.960 0.004 0.000 0.238 435 G C -0.219 174.740 174.900 0.099 0.000 1.039 435 G CA 0.075 45.229 45.100 0.091 0.000 0.759 435 G HN 0.214 nan 8.290 nan 0.000 0.501 436 V N 0.186 120.184 119.914 0.140 0.000 2.914 436 V HA 0.834 4.956 4.120 0.004 0.000 0.314 436 V C 0.065 176.326 176.094 0.279 0.000 1.084 436 V CA -0.900 61.484 62.300 0.141 0.000 0.963 436 V CB 2.188 34.033 31.823 0.036 0.000 1.025 436 V HN 0.354 nan 8.190 nan 0.000 0.432 437 I N 2.397 123.124 120.570 0.261 0.000 2.534 437 I HA 0.403 4.576 4.170 0.004 0.000 0.288 437 I C 1.006 177.288 176.117 0.274 0.000 1.077 437 I CA -0.563 60.940 61.300 0.340 0.000 1.051 437 I CB 1.753 39.927 38.000 0.289 0.000 1.234 437 I HN 0.679 nan 8.210 nan 0.000 0.425 438 H N 6.001 125.160 119.070 0.149 0.000 2.253 438 H HA -0.088 4.471 4.556 0.004 0.000 0.296 438 H C 0.822 176.176 175.328 0.042 0.000 1.074 438 H CA 2.614 58.659 56.048 -0.005 0.000 1.263 438 H CB 0.383 30.045 29.762 -0.166 0.000 1.363 438 H HN 0.615 nan 8.280 nan 0.000 0.489 439 R N -0.805 119.831 120.500 0.227 0.000 3.954 439 R HA -0.180 4.162 4.340 0.004 0.000 0.422 439 R C -0.447 175.985 176.300 0.221 0.000 1.091 439 R CA 1.092 57.302 56.100 0.183 0.000 1.168 439 R CB -1.478 28.924 30.300 0.170 0.000 1.752 439 R HN 0.322 nan 8.270 nan 0.000 0.547 440 D N 0.075 120.626 120.400 0.252 0.000 2.940 440 D HA 0.204 4.846 4.640 0.004 0.000 0.366 440 D C -0.498 175.819 176.300 0.028 0.000 1.446 440 D CA -0.278 53.825 54.000 0.171 0.000 0.780 440 D CB 0.438 41.296 40.800 0.096 0.000 1.206 440 D HN 0.098 nan 8.370 nan 0.000 0.454 441 I N 2.436 122.983 120.570 -0.038 0.000 2.452 441 I HA 0.212 4.384 4.170 0.004 0.000 0.287 441 I C 0.433 176.302 176.117 -0.414 0.000 1.079 441 I CA 0.310 61.452 61.300 -0.264 0.000 1.387 441 I CB 0.024 37.906 38.000 -0.195 0.000 1.404 441 I HN 0.181 nan 8.210 nan 0.000 0.522 442 K N 2.095 122.162 120.400 -0.557 0.000 2.685 442 K HA 0.206 4.528 4.320 0.004 0.000 0.290 442 K C 0.377 176.693 176.600 -0.474 0.000 1.018 442 K CA -0.576 55.192 56.287 -0.865 0.000 0.860 442 K CB 0.651 31.989 32.500 -1.936 0.000 1.498 442 K HN 0.313 nan 8.250 nan 0.000 0.390 443 S N -0.261 115.263 115.700 -0.293 0.000 2.419 443 S HA -0.201 4.272 4.470 0.004 0.000 0.235 443 S C 0.816 175.313 174.600 -0.172 0.000 1.019 443 S CA 1.972 60.080 58.200 -0.153 0.000 0.982 443 S CB -0.619 62.557 63.200 -0.040 0.000 0.789 443 S HN 0.644 nan 8.310 nan 0.000 0.490 444 D N 1.329 121.583 120.400 -0.243 0.000 2.310 444 D HA 0.068 4.711 4.640 0.004 0.000 0.212 444 D C 1.213 177.414 176.300 -0.165 0.000 0.965 444 D CA 1.010 54.907 54.000 -0.172 0.000 0.879 444 D CB -0.182 40.509 40.800 -0.182 0.000 0.921 444 D HN 0.427 nan 8.370 nan 0.000 0.510 445 S N -0.137 115.435 115.700 -0.214 0.000 2.582 445 S HA 0.170 4.643 4.470 0.004 0.000 0.234 445 S C 0.053 174.558 174.600 -0.159 0.000 0.961 445 S CA -0.293 57.801 58.200 -0.176 0.000 0.953 445 S CB 0.497 63.587 63.200 -0.183 0.000 0.800 445 S HN 0.092 nan 8.310 nan 0.000 0.471 446 I N 2.204 122.691 120.570 -0.139 0.000 2.378 446 I HA 0.498 4.671 4.170 0.004 0.000 0.291 446 I C -0.262 175.814 176.117 -0.068 0.000 0.992 446 I CA -0.972 60.262 61.300 -0.109 0.000 1.154 446 I CB 1.005 38.938 38.000 -0.112 0.000 1.315 446 I HN 0.018 nan 8.210 nan 0.000 0.448 447 L N 6.135 127.327 121.223 -0.052 0.000 2.333 447 L HA 0.668 5.010 4.340 0.004 0.000 0.269 447 L C -0.677 176.167 176.870 -0.042 0.000 1.010 447 L CA -0.824 53.992 54.840 -0.040 0.000 0.818 447 L CB 2.278 44.318 42.059 -0.031 0.000 1.306 447 L HN 0.355 nan 8.230 nan 0.000 0.430 448 L N -0.325 120.872 121.223 -0.044 0.000 2.362 448 L HA 0.615 4.958 4.340 0.004 0.000 0.271 448 L C 0.341 177.178 176.870 -0.054 0.000 1.002 448 L CA -0.817 53.997 54.840 -0.043 0.000 0.818 448 L CB 1.760 43.796 42.059 -0.037 0.000 1.298 448 L HN 0.613 nan 8.230 nan 0.000 0.420 449 T N -3.954 110.572 114.554 -0.047 0.000 2.748 449 T HA 0.003 4.355 4.350 0.004 0.000 0.304 449 T C 1.037 175.735 174.700 -0.003 0.000 1.041 449 T CA -0.014 62.062 62.100 -0.039 0.000 1.033 449 T CB 0.635 69.487 68.868 -0.026 0.000 0.995 449 T HN 0.765 nan 8.240 nan 0.000 0.536 450 H N -0.108 118.914 119.070 -0.080 0.000 2.423 450 H HA -0.101 4.458 4.556 0.004 0.000 0.297 450 H C 1.720 177.023 175.328 -0.042 0.000 1.075 450 H CA 1.664 57.676 56.048 -0.060 0.000 1.342 450 H CB 0.030 29.758 29.762 -0.056 0.000 1.395 450 H HN 0.828 nan 8.280 nan 0.000 0.530 451 D N -0.101 120.258 120.400 -0.069 0.000 2.310 451 D HA -0.060 4.583 4.640 0.004 0.000 0.212 451 D C 0.994 177.232 176.300 -0.103 0.000 0.965 451 D CA 1.207 55.148 54.000 -0.098 0.000 0.879 451 D CB 0.052 40.834 40.800 -0.031 0.000 0.921 451 D HN 0.700 nan 8.370 nan 0.000 0.510 452 G N 1.034 109.781 108.800 -0.088 0.000 2.145 452 G HA2 -0.223 3.740 3.960 0.004 0.000 0.176 452 G HA3 -0.223 3.740 3.960 0.004 0.000 0.176 452 G C -0.125 174.746 174.900 -0.047 0.000 1.013 452 G CA -0.131 44.926 45.100 -0.071 0.000 0.689 452 G HN 0.351 nan 8.290 nan 0.000 0.506 453 R N -0.540 119.938 120.500 -0.037 0.000 2.474 453 R HA 0.698 5.041 4.340 0.004 0.000 0.295 453 R C -0.342 175.944 176.300 -0.024 0.000 0.980 453 R CA -0.872 55.214 56.100 -0.024 0.000 0.934 453 R CB 2.353 32.646 30.300 -0.012 0.000 1.101 453 R HN 0.068 nan 8.270 nan 0.000 0.469 454 V N 3.300 123.202 119.914 -0.019 0.000 2.398 454 V HA 0.385 4.508 4.120 0.004 0.000 0.286 454 V C -0.225 175.856 176.094 -0.021 0.000 1.026 454 V CA -0.609 61.676 62.300 -0.026 0.000 0.868 454 V CB 1.198 33.002 31.823 -0.031 0.000 0.982 454 V HN 0.735 nan 8.190 nan 0.000 0.443 455 K N 4.285 124.668 120.400 -0.027 0.000 2.512 455 K HA 0.669 4.991 4.320 0.004 0.000 0.263 455 K C -1.641 174.939 176.600 -0.033 0.000 0.966 455 K CA -1.122 55.154 56.287 -0.017 0.000 0.851 455 K CB 2.769 35.275 32.500 0.009 0.000 1.395 455 K HN 0.375 nan 8.250 nan 0.000 0.440 456 L N 1.006 122.220 121.223 -0.016 0.000 2.275 456 L HA 0.405 4.747 4.340 0.004 0.000 0.288 456 L C -0.343 176.573 176.870 0.077 0.000 1.046 456 L CA 0.338 55.156 54.840 -0.037 0.000 0.805 456 L CB 1.501 43.521 42.059 -0.064 0.000 1.193 456 L HN 0.740 nan 8.230 nan 0.000 0.426 457 S N 2.207 117.912 115.700 0.009 0.000 2.798 457 S HA 0.496 4.968 4.470 0.004 0.000 0.312 457 S C -1.179 173.393 174.600 -0.048 0.000 1.122 457 S CA -0.516 57.717 58.200 0.054 0.000 0.949 457 S CB 0.778 63.983 63.200 0.008 0.000 1.235 457 S HN 0.777 nan 8.310 nan 0.000 0.552 458 D N 0.666 121.046 120.400 -0.032 0.000 3.133 458 D HA -0.149 4.493 4.640 0.004 0.000 0.239 458 D C -0.933 175.136 176.300 -0.385 0.000 1.136 458 D CA 0.506 54.415 54.000 -0.151 0.000 0.898 458 D CB -0.928 39.762 40.800 -0.183 0.000 0.959 458 D HN 0.402 nan 8.370 nan 0.000 0.415 459 F N -0.134 119.673 119.950 -0.238 0.000 2.873 459 F HA 0.257 4.786 4.527 0.004 0.000 0.289 459 F C 2.207 177.896 175.800 -0.184 0.000 1.206 459 F CA 0.100 57.919 58.000 -0.302 0.000 1.401 459 F CB 0.467 39.334 39.000 -0.222 0.000 0.996 459 F HN 0.259 nan 8.300 nan 0.000 0.511 460 G N -0.775 107.952 108.800 -0.120 0.000 2.708 460 G HA2 -0.171 3.791 3.960 0.004 0.000 0.210 460 G HA3 -0.171 3.791 3.960 0.004 0.000 0.210 460 G C 1.084 176.097 174.900 0.189 0.000 1.141 460 G CA 0.560 45.628 45.100 -0.055 0.000 0.788 460 G HN 0.305 nan 8.290 nan 0.000 0.531 461 F N 0.151 120.079 119.950 -0.037 0.000 2.767 461 F HA 0.240 4.769 4.527 0.004 0.000 0.323 461 F C 1.989 177.796 175.800 0.013 0.000 1.091 461 F CA -1.792 56.201 58.000 -0.011 0.000 1.192 461 F CB -0.924 38.056 39.000 -0.034 0.000 1.056 461 F HN 0.185 nan 8.300 nan 0.000 0.571 462 C N 1.586 120.997 119.300 0.185 0.000 2.835 462 C HA 0.716 5.179 4.460 0.004 0.000 0.340 462 C C 0.527 175.607 174.990 0.150 0.000 1.387 462 C CA 0.024 59.139 59.018 0.162 0.000 2.196 462 C CB 0.073 27.942 27.740 0.216 0.000 2.473 462 C HN 0.608 nan 8.230 nan 0.000 0.757 463 A N 0.353 123.253 122.820 0.133 0.000 2.569 463 A HA 0.580 4.903 4.320 0.004 0.000 0.292 463 A C -1.270 176.374 177.584 0.100 0.000 1.032 463 A CA -0.311 51.798 52.037 0.120 0.000 0.669 463 A CB 0.607 19.686 19.000 0.131 0.000 1.290 463 A HN 1.161 nan 8.150 nan 0.000 0.422 464 Q N 0.798 120.654 119.800 0.094 0.000 2.314 464 Q HA 0.658 5.001 4.340 0.004 0.000 0.259 464 Q C -1.041 174.999 176.000 0.066 0.000 0.951 464 Q CA -0.217 55.630 55.803 0.075 0.000 0.909 464 Q CB 1.529 30.308 28.738 0.068 0.000 1.236 464 Q HN 0.928 nan 8.270 nan 0.000 0.444 469 V N 1.896 121.803 119.914 -0.012 0.000 2.666 469 V HA 0.362 4.484 4.120 0.004 0.000 0.306 469 V C -2.162 173.915 176.094 -0.027 0.000 1.156 469 V CA -0.524 61.764 62.300 -0.020 0.000 1.274 469 V CB 0.853 32.671 31.823 -0.007 0.000 1.536 469 V HN 0.314 nan 8.190 nan 0.000 0.640 470 P HA 0.125 nan 4.420 nan 0.000 0.245 470 P C 0.443 177.702 177.300 -0.068 0.000 1.203 470 P CA 0.423 63.501 63.100 -0.036 0.000 0.792 470 P CB 0.431 32.114 31.700 -0.027 0.000 0.997 471 R N -0.775 119.668 120.500 -0.096 0.000 2.787 471 R HA 0.771 5.114 4.340 0.004 0.000 0.271 471 R C -0.214 175.947 176.300 -0.233 0.000 0.993 471 R CA -0.804 55.196 56.100 -0.166 0.000 0.993 471 R CB 1.333 31.550 30.300 -0.140 0.000 1.155 471 R HN -0.260 nan 8.270 nan 0.000 0.486 472 R N 0.371 120.603 120.500 -0.446 0.000 2.817 472 R HA 0.560 4.902 4.340 0.004 0.000 0.268 472 R C -1.351 174.519 176.300 -0.718 0.000 1.027 472 R CA -1.001 54.795 56.100 -0.507 0.000 0.928 472 R CB 1.651 31.664 30.300 -0.479 0.000 1.228 472 R HN 0.568 nan 8.270 nan 0.000 0.469 476 V N 4.183 124.019 119.914 -0.130 0.000 3.167 476 V HA 1.018 5.140 4.120 0.004 0.000 0.293 476 V C 0.216 176.193 176.094 -0.195 0.000 1.379 476 V CA 0.656 62.789 62.300 -0.278 0.000 1.019 476 V CB 1.862 33.446 31.823 -0.399 0.000 1.115 476 V HN 1.456 nan 8.190 nan 0.000 0.442 477 G N 3.360 112.024 108.800 -0.226 0.000 2.250 477 G HA2 0.198 4.160 3.960 0.004 0.000 0.196 477 G HA3 0.198 4.160 3.960 0.004 0.000 0.196 477 G C -0.497 174.569 174.900 0.277 0.000 1.308 477 G CA 0.087 45.276 45.100 0.147 0.000 1.207 477 G HN 1.373 nan 8.290 nan 0.000 0.505 478 T N 2.148 116.895 114.554 0.321 0.000 2.965 478 T HA 0.584 4.937 4.350 0.004 0.000 0.306 478 T C -1.743 173.232 174.700 0.459 0.000 0.991 478 T CA -0.653 61.703 62.100 0.426 0.000 1.001 478 T CB 2.623 71.818 68.868 0.544 0.000 0.984 478 T HN 0.306 nan 8.240 nan 0.000 0.446 479 P HA -0.207 nan 4.420 nan 0.000 0.217 479 P C 0.959 178.316 177.300 0.095 0.000 1.162 479 P CA 1.534 64.695 63.100 0.101 0.000 0.901 479 P CB -0.099 31.551 31.700 -0.084 0.000 0.793 480 Y N -2.982 117.405 120.300 0.144 0.000 2.569 480 Y HA -0.134 4.418 4.550 0.004 0.000 0.293 480 Y C 2.288 178.095 175.900 -0.156 0.000 1.144 480 Y CA 0.689 58.755 58.100 -0.057 0.000 1.321 480 Y CB -0.753 37.529 38.460 -0.297 0.000 0.982 480 Y HN 0.153 nan 8.280 nan 0.000 0.558 481 W N -1.817 119.635 121.300 0.254 0.000 2.993 481 W HA 0.248 4.910 4.660 0.004 0.000 0.290 481 W C 0.485 177.147 176.519 0.239 0.000 1.203 481 W CA -0.412 57.057 57.345 0.206 0.000 1.582 481 W CB -0.079 29.466 29.460 0.142 0.000 1.033 481 W HN -0.025 nan 8.180 nan 0.000 0.594 482 M N 0.748 120.554 119.600 0.344 0.000 2.245 482 M HA 0.124 4.606 4.480 0.004 0.000 0.312 482 M C 0.706 177.018 176.300 0.019 0.000 1.070 482 M CA 0.419 55.811 55.300 0.153 0.000 1.162 482 M CB 0.568 33.192 32.600 0.040 0.000 1.448 482 M HN -0.198 nan 8.290 nan 0.000 0.446 483 A N 3.534 126.233 122.820 -0.202 0.000 2.331 483 A HA 0.401 4.723 4.320 0.004 0.000 0.283 483 A C -2.082 175.179 177.584 -0.538 0.000 1.142 483 A CA -1.551 50.145 52.037 -0.567 0.000 0.812 483 A CB -0.028 18.721 19.000 -0.418 0.000 1.074 483 A HN 0.591 nan 8.150 nan 0.000 0.497 484 P HA -0.216 nan 4.420 nan 0.000 0.215 484 P C 1.352 178.478 177.300 -0.291 0.000 1.157 484 P CA 1.687 64.520 63.100 -0.446 0.000 0.868 484 P CB 0.129 31.521 31.700 -0.513 0.000 0.788 485 E N -0.004 120.025 120.200 -0.285 0.000 2.160 485 E HA -0.190 4.163 4.350 0.004 0.000 0.195 485 E C 2.077 178.626 176.600 -0.086 0.000 0.991 485 E CA 1.136 57.454 56.400 -0.136 0.000 0.810 485 E CB -1.394 28.260 29.700 -0.077 0.000 0.742 485 E HN 0.280 nan 8.360 nan 0.000 0.466 486 L N 0.351 121.442 121.223 -0.220 0.000 2.072 486 L HA 0.004 4.347 4.340 0.004 0.000 0.205 486 L C 2.649 179.432 176.870 -0.145 0.000 1.079 486 L CA 0.793 55.472 54.840 -0.268 0.000 0.752 486 L CB -0.074 41.657 42.059 -0.548 0.000 0.906 486 L HN 0.017 nan 8.230 nan 0.000 0.436 487 I N -1.249 119.224 120.570 -0.162 0.000 2.315 487 I HA -0.243 3.930 4.170 0.004 0.000 0.248 487 I C 2.091 178.157 176.117 -0.085 0.000 1.117 487 I CA 0.982 62.213 61.300 -0.115 0.000 1.404 487 I CB -0.013 37.912 38.000 -0.125 0.000 1.071 487 I HN 0.114 nan 8.210 nan 0.000 0.419 488 S N 0.749 116.394 115.700 -0.091 0.000 2.607 488 S HA -0.000 4.472 4.470 0.004 0.000 0.224 488 S C 0.505 175.084 174.600 -0.034 0.000 0.969 488 S CA 0.039 58.200 58.200 -0.066 0.000 0.927 488 S CB -0.118 63.035 63.200 -0.078 0.000 0.772 488 S HN 0.291 nan 8.310 nan 0.000 0.533 489 R N -0.256 120.235 120.500 -0.014 0.000 3.758 489 R HA -0.172 4.170 4.340 0.004 0.000 0.299 489 R C -0.789 175.527 176.300 0.026 0.000 1.182 489 R CA 0.436 56.548 56.100 0.019 0.000 0.809 489 R CB -2.929 27.371 30.300 -0.000 0.000 1.249 489 R HN 0.380 nan 8.270 nan 0.000 0.497 490 L N 1.475 122.716 121.223 0.030 0.000 2.292 490 L HA 0.360 4.702 4.340 0.004 0.000 0.284 490 L C -1.734 175.185 176.870 0.082 0.000 1.065 490 L CA -2.061 52.797 54.840 0.029 0.000 0.806 490 L CB 0.720 42.780 42.059 0.003 0.000 1.175 490 L HN -0.286 nan 8.230 nan 0.000 0.431 491 P HA -0.041 nan 4.420 nan 0.000 0.262 491 P C -1.456 175.845 177.300 0.002 0.000 1.182 491 P CA 0.449 63.513 63.100 -0.060 0.000 0.761 491 P CB 0.144 31.791 31.700 -0.088 0.000 0.795 492 Y N 1.357 121.636 120.300 -0.035 0.000 2.659 492 Y HA 0.885 5.437 4.550 0.004 0.000 0.333 492 Y C 0.484 176.367 175.900 -0.028 0.000 1.064 492 Y CA -1.223 56.855 58.100 -0.036 0.000 1.141 492 Y CB 0.546 38.981 38.460 -0.041 0.000 1.316 492 Y HN 0.436 nan 8.280 nan 0.000 0.509 493 G N -0.726 108.153 108.800 0.132 0.000 3.217 493 G HA2 0.465 4.427 3.960 0.004 0.000 0.213 493 G HA3 0.465 4.427 3.960 0.004 0.000 0.213 493 G C -2.396 172.585 174.900 0.136 0.000 1.294 493 G CA -1.917 43.219 45.100 0.060 0.000 0.987 493 G HN 0.401 nan 8.290 nan 0.000 0.584 494 P HA -0.006 nan 4.420 nan 0.000 0.226 494 P C 1.052 178.307 177.300 -0.075 0.000 1.146 494 P CA 0.992 63.967 63.100 -0.209 0.000 0.773 494 P CB 0.138 31.306 31.700 -0.888 0.000 0.772 495 E N -0.576 119.623 120.200 -0.002 0.000 2.267 495 E HA -0.150 4.202 4.350 0.004 0.000 0.197 495 E C 1.875 178.547 176.600 0.120 0.000 0.998 495 E CA 1.163 57.600 56.400 0.060 0.000 0.830 495 E CB -0.915 28.819 29.700 0.056 0.000 0.751 495 E HN 0.248 nan 8.360 nan 0.000 0.491 496 V N -0.357 119.622 119.914 0.107 0.000 2.332 496 V HA -0.270 3.853 4.120 0.004 0.000 0.248 496 V C 1.517 177.714 176.094 0.171 0.000 1.055 496 V CA 2.033 64.381 62.300 0.079 0.000 1.038 496 V CB -0.436 31.342 31.823 -0.075 0.000 0.651 496 V HN 0.023 nan 8.190 nan 0.000 0.450 497 D N 0.424 120.942 120.400 0.196 0.000 2.263 497 D HA -0.037 4.606 4.640 0.004 0.000 0.208 497 D C 2.060 178.470 176.300 0.185 0.000 0.971 497 D CA 1.256 55.385 54.000 0.214 0.000 0.867 497 D CB -0.057 40.946 40.800 0.338 0.000 0.929 497 D HN 0.474 nan 8.370 nan 0.000 0.492 498 I N -0.552 120.136 120.570 0.196 0.000 2.480 498 I HA -0.128 4.044 4.170 0.004 0.000 0.251 498 I C 2.345 178.554 176.117 0.152 0.000 1.124 498 I CA 0.424 61.812 61.300 0.147 0.000 1.444 498 I CB -0.807 37.268 38.000 0.124 0.000 1.098 498 I HN 0.228 nan 8.210 nan 0.000 0.428 499 W N 2.526 123.840 121.300 0.024 0.000 2.381 499 W HA -0.155 4.507 4.660 0.003 0.000 0.301 499 W C 2.370 178.923 176.519 0.057 0.000 1.205 499 W CA 1.385 58.744 57.345 0.022 0.000 1.285 499 W CB -0.160 29.309 29.460 0.015 0.000 1.133 499 W HN 0.066 nan 8.180 nan 0.000 0.521 500 S N 1.413 117.293 115.700 0.300 0.000 2.400 500 S HA -0.238 4.234 4.470 0.004 0.000 0.232 500 S C 1.709 176.383 174.600 0.122 0.000 1.025 500 S CA 1.524 59.873 58.200 0.247 0.000 0.993 500 S CB -0.724 62.589 63.200 0.189 0.000 0.808 500 S HN 0.290 nan 8.310 nan 0.000 0.478 501 L N 2.115 123.371 121.223 0.054 0.000 2.093 501 L HA 0.064 4.406 4.340 0.004 0.000 0.208 501 L C 2.192 179.059 176.870 -0.005 0.000 1.085 501 L CA 1.979 56.833 54.840 0.024 0.000 0.755 501 L CB -1.246 40.837 42.059 0.040 0.000 0.904 501 L HN 0.274 nan 8.230 nan 0.000 0.435 502 G N -0.138 108.602 108.800 -0.100 0.000 2.422 502 G HA2 -0.165 3.798 3.960 0.004 0.000 0.218 502 G HA3 -0.165 3.798 3.960 0.004 0.000 0.218 502 G C 1.432 176.220 174.900 -0.187 0.000 1.140 502 G CA 0.881 45.864 45.100 -0.195 0.000 0.775 502 G HN 0.384 nan 8.290 nan 0.000 0.545 503 I N 0.546 121.033 120.570 -0.139 0.000 2.353 503 I HA 0.019 4.192 4.170 0.004 0.000 0.248 503 I C 2.589 178.753 176.117 0.078 0.000 1.119 503 I CA 0.641 61.900 61.300 -0.069 0.000 1.417 503 I CB -0.971 37.035 38.000 0.009 0.000 1.078 503 I HN 0.204 nan 8.210 nan 0.000 0.421 504 M N 0.354 120.073 119.600 0.198 0.000 2.279 504 M HA -0.150 4.332 4.480 0.004 0.000 0.264 504 M C 2.195 178.518 176.300 0.038 0.000 1.062 504 M CA 1.312 56.706 55.300 0.157 0.000 1.099 504 M CB 0.096 32.737 32.600 0.069 0.000 1.394 504 M HN 0.026 nan 8.290 nan 0.000 0.426 505 V N 0.625 120.533 119.914 -0.010 0.000 2.358 505 V HA -0.283 3.839 4.120 0.004 0.000 0.246 505 V C 2.251 178.300 176.094 -0.076 0.000 1.047 505 V CA 1.427 63.697 62.300 -0.049 0.000 1.035 505 V CB -0.612 31.169 31.823 -0.070 0.000 0.658 505 V HN 0.456 nan 8.190 nan 0.000 0.452 506 I N -0.112 120.398 120.570 -0.100 0.000 2.264 506 I HA -0.255 3.918 4.170 0.004 0.000 0.248 506 I C 2.522 178.575 176.117 -0.106 0.000 1.111 506 I CA 1.693 62.919 61.300 -0.123 0.000 1.382 506 I CB -0.716 37.182 38.000 -0.169 0.000 1.060 506 I HN 0.456 nan 8.210 nan 0.000 0.418 507 E N 0.742 120.895 120.200 -0.079 0.000 2.077 507 E HA -0.208 4.144 4.350 0.004 0.000 0.193 507 E C 2.334 178.910 176.600 -0.039 0.000 0.989 507 E CA 1.318 57.683 56.400 -0.059 0.000 0.800 507 E CB -0.043 29.673 29.700 0.025 0.000 0.746 507 E HN 0.476 nan 8.360 nan 0.000 0.452 508 M N -0.192 119.391 119.600 -0.029 0.000 2.319 508 M HA -0.104 4.378 4.480 0.004 0.000 0.265 508 M C 2.119 178.402 176.300 -0.030 0.000 1.068 508 M CA 0.744 56.032 55.300 -0.021 0.000 1.118 508 M CB 0.324 32.916 32.600 -0.013 0.000 1.395 508 M HN 0.008 nan 8.290 nan 0.000 0.435 509 V N -0.209 119.676 119.914 -0.048 0.000 2.374 509 V HA -0.142 3.981 4.120 0.004 0.000 0.241 509 V C 1.423 177.488 176.094 -0.048 0.000 1.034 509 V CA 1.563 63.834 62.300 -0.048 0.000 1.037 509 V CB -0.287 31.497 31.823 -0.065 0.000 0.682 509 V HN 0.313 nan 8.190 nan 0.000 0.463 510 D N -0.606 119.756 120.400 -0.062 0.000 2.301 510 D HA 0.208 4.850 4.640 0.004 0.000 0.206 510 D C 1.772 178.039 176.300 -0.056 0.000 0.979 510 D CA 1.360 55.324 54.000 -0.061 0.000 0.874 510 D CB 0.765 41.517 40.800 -0.078 0.000 0.968 510 D HN 0.486 nan 8.370 nan 0.000 0.510 511 G N 0.266 109.028 108.800 -0.063 0.000 2.278 511 G HA2 -0.202 3.760 3.960 0.004 0.000 0.210 511 G HA3 -0.202 3.760 3.960 0.004 0.000 0.210 511 G C 0.291 175.140 174.900 -0.085 0.000 1.000 511 G CA -0.211 44.855 45.100 -0.057 0.000 0.635 511 G HN 0.329 nan 8.290 nan 0.000 0.495 512 E N 1.071 121.194 120.200 -0.129 0.000 2.336 512 E HA 0.525 4.877 4.350 0.004 0.000 0.267 512 E C -2.726 173.652 176.600 -0.371 0.000 0.906 512 E CA -2.129 54.122 56.400 -0.249 0.000 0.781 512 E CB 3.104 32.741 29.700 -0.104 0.000 1.261 512 E HN 0.117 nan 8.360 nan 0.000 0.436 513 P HA 0.232 nan 4.420 nan 0.000 0.278 513 P C -2.655 174.404 177.300 -0.402 0.000 1.238 513 P CA -1.667 61.023 63.100 -0.684 0.000 0.794 513 P CB 0.034 30.951 31.700 -1.305 0.000 0.955 514 P HA -0.012 nan 4.420 nan 0.000 0.267 514 P C -0.257 177.060 177.300 0.027 0.000 1.200 514 P CA 0.548 63.516 63.100 -0.220 0.000 0.772 514 P CB -0.234 31.279 31.700 -0.312 0.000 0.855 515 Y N -1.842 118.525 120.300 0.112 0.000 4.881 515 Y HA -0.278 4.274 4.550 0.004 0.000 0.241 515 Y C 1.294 177.420 175.900 0.376 0.000 0.985 515 Y CA -0.344 57.868 58.100 0.186 0.000 1.976 515 Y CB -2.451 36.090 38.460 0.135 0.000 1.528 515 Y HN 0.285 nan 8.280 nan 0.000 0.581 516 F N 1.858 121.913 119.950 0.176 0.000 2.583 516 F HA -0.123 4.407 4.527 0.004 0.000 0.297 516 F C 1.523 177.315 175.800 -0.014 0.000 1.131 516 F CA 1.812 59.764 58.000 -0.079 0.000 1.467 516 F CB -0.421 38.402 39.000 -0.295 0.000 1.097 516 F HN 0.318 nan 8.300 nan 0.000 0.586 517 N N -1.122 117.673 118.700 0.159 0.000 2.457 517 N HA -0.075 4.667 4.740 0.004 0.000 0.180 517 N C 0.232 175.800 175.510 0.097 0.000 1.050 517 N CA 0.425 53.518 53.050 0.071 0.000 0.906 517 N CB -0.218 38.321 38.487 0.086 0.000 0.968 517 N HN 0.075 nan 8.380 nan 0.000 0.445 518 E N 1.088 121.414 120.200 0.210 0.000 2.283 518 E HA 0.283 4.635 4.350 0.004 0.000 0.271 518 E C -2.332 174.372 176.600 0.172 0.000 1.031 518 E CA -2.245 54.254 56.400 0.165 0.000 0.868 518 E CB 0.529 30.321 29.700 0.154 0.000 1.094 518 E HN 0.097 nan 8.360 nan 0.000 0.401 519 P HA 0.096 nan 4.420 nan 0.000 0.268 519 P C -2.131 175.175 177.300 0.011 0.000 1.205 519 P CA -1.199 61.941 63.100 0.066 0.000 0.771 519 P CB 0.103 31.814 31.700 0.018 0.000 0.858 520 P HA -0.171 nan 4.420 nan 0.000 0.216 520 P C 1.568 178.727 177.300 -0.236 0.000 1.153 520 P CA 1.169 64.131 63.100 -0.229 0.000 0.858 520 P CB -0.058 31.626 31.700 -0.026 0.000 0.789 521 L N -0.048 121.101 121.223 -0.123 0.000 2.023 521 L HA -0.107 4.235 4.340 0.004 0.000 0.205 521 L C 2.405 179.191 176.870 -0.141 0.000 1.073 521 L CA 1.841 56.612 54.840 -0.114 0.000 0.745 521 L CB -1.568 40.450 42.059 -0.068 0.000 0.900 521 L HN -0.048 nan 8.230 nan 0.000 0.435 522 K N -0.206 120.117 120.400 -0.129 0.000 2.063 522 K HA -0.198 4.124 4.320 0.004 0.000 0.208 522 K C 1.986 178.444 176.600 -0.237 0.000 1.048 522 K CA 1.538 57.737 56.287 -0.146 0.000 0.928 522 K CB -0.128 32.307 32.500 -0.108 0.000 0.713 522 K HN 0.222 nan 8.250 nan 0.000 0.442 523 A N 1.741 124.392 122.820 -0.282 0.000 1.903 523 A HA -0.225 4.097 4.320 0.004 0.000 0.219 523 A C 2.216 179.570 177.584 -0.384 0.000 1.191 523 A CA 2.158 53.941 52.037 -0.424 0.000 0.638 523 A CB -0.611 18.140 19.000 -0.414 0.000 0.823 523 A HN 0.458 nan 8.150 nan 0.000 0.451 524 M N -1.102 118.329 119.600 -0.281 0.000 2.279 524 M HA -0.148 4.334 4.480 0.004 0.000 0.264 524 M C 2.379 178.576 176.300 -0.172 0.000 1.062 524 M CA 1.786 56.967 55.300 -0.199 0.000 1.099 524 M CB -0.198 32.306 32.600 -0.160 0.000 1.394 524 M HN 0.437 nan 8.290 nan 0.000 0.426 525 K N 0.294 120.583 120.400 -0.184 0.000 2.062 525 K HA 0.000 4.322 4.320 0.004 0.000 0.205 525 K C 1.670 178.159 176.600 -0.185 0.000 1.051 525 K CA 1.144 57.337 56.287 -0.157 0.000 0.941 525 K CB -0.270 32.146 32.500 -0.139 0.000 0.719 525 K HN 0.448 nan 8.250 nan 0.000 0.440 526 M N 0.174 119.583 119.600 -0.318 0.000 2.319 526 M HA 0.020 4.503 4.480 0.004 0.000 0.265 526 M C 1.784 177.938 176.300 -0.244 0.000 1.068 526 M CA 0.957 56.005 55.300 -0.420 0.000 1.118 526 M CB -0.137 31.852 32.600 -1.017 0.000 1.395 526 M HN 0.174 nan 8.290 nan 0.000 0.435 527 I N -0.513 119.941 120.570 -0.193 0.000 2.315 527 I HA -0.234 3.939 4.170 0.004 0.000 0.248 527 I C 2.375 178.488 176.117 -0.007 0.000 1.117 527 I CA 1.323 62.646 61.300 0.038 0.000 1.404 527 I CB -1.440 36.578 38.000 0.031 0.000 1.071 527 I HN 0.374 nan 8.210 nan 0.000 0.419 528 R N 1.716 122.172 120.500 -0.073 0.000 2.092 528 R HA -0.156 4.186 4.340 0.004 0.000 0.231 528 R C -0.107 176.164 176.300 -0.048 0.000 1.119 528 R CA 1.776 57.830 56.100 -0.077 0.000 0.970 528 R CB 0.035 30.282 30.300 -0.089 0.000 0.864 528 R HN 0.536 nan 8.270 nan 0.000 0.440 529 D N -0.725 119.656 120.400 -0.032 0.000 2.908 529 D HA 0.233 4.876 4.640 0.004 0.000 0.361 529 D C -0.790 175.521 176.300 0.020 0.000 1.416 529 D CA -0.486 53.507 54.000 -0.012 0.000 0.796 529 D CB 0.113 40.898 40.800 -0.024 0.000 1.185 529 D HN -0.046 nan 8.370 nan 0.000 0.451 530 N N 0.365 119.100 118.700 0.059 0.000 2.405 530 N HA 0.414 5.156 4.740 0.004 0.000 0.285 530 N C -0.366 175.208 175.510 0.106 0.000 1.262 530 N CA -0.753 52.354 53.050 0.095 0.000 0.773 530 N CB 2.209 40.793 38.487 0.163 0.000 1.490 530 N HN -0.026 nan 8.380 nan 0.000 0.486 531 L N 1.147 122.424 121.223 0.091 0.000 2.473 531 L HA 0.185 4.527 4.340 0.004 0.000 0.265 531 L C -1.825 175.118 176.870 0.122 0.000 1.243 531 L CA -1.125 53.769 54.840 0.090 0.000 0.822 531 L CB -0.316 41.778 42.059 0.058 0.000 1.101 531 L HN 0.252 nan 8.230 nan 0.000 0.507 532 P HA 0.056 nan 4.420 nan 0.000 0.267 532 P C -2.470 174.847 177.300 0.029 0.000 1.200 532 P CA -0.736 62.442 63.100 0.131 0.000 0.772 532 P CB -0.215 31.532 31.700 0.079 0.000 0.855 533 P HA 0.236 nan 4.420 nan 0.000 0.275 533 P C -0.633 176.596 177.300 -0.118 0.000 1.227 533 P CA -0.097 62.948 63.100 -0.092 0.000 0.781 533 P CB 0.883 32.501 31.700 -0.138 0.000 0.906 534 R N 1.522 121.956 120.500 -0.110 0.000 2.720 534 R HA 0.579 4.921 4.340 0.004 0.000 0.272 534 R C -0.040 176.197 176.300 -0.105 0.000 0.991 534 R CA -1.033 55.010 56.100 -0.096 0.000 1.010 534 R CB 0.776 31.035 30.300 -0.068 0.000 1.141 534 R HN 0.406 nan 8.270 nan 0.000 0.494 535 L N 2.590 123.758 121.223 -0.090 0.000 2.380 535 L HA 0.150 4.492 4.340 0.004 0.000 0.273 535 L C 1.524 178.352 176.870 -0.071 0.000 1.138 535 L CA 0.019 54.807 54.840 -0.086 0.000 0.832 535 L CB 0.917 42.930 42.059 -0.077 0.000 1.124 535 L HN 0.680 nan 8.230 nan 0.000 0.454 536 K N 2.834 123.191 120.400 -0.071 0.000 2.400 536 K HA -0.024 4.298 4.320 0.004 0.000 0.194 536 K C 0.529 177.102 176.600 -0.044 0.000 1.033 536 K CA 0.779 57.032 56.287 -0.056 0.000 1.021 536 K CB 0.245 32.711 32.500 -0.056 0.000 0.808 536 K HN 0.671 nan 8.250 nan 0.000 0.505 537 N N 0.266 118.938 118.700 -0.046 0.000 2.284 537 N HA 0.020 4.762 4.740 0.004 0.000 0.210 537 N C 0.946 176.437 175.510 -0.032 0.000 1.029 537 N CA 1.273 54.301 53.050 -0.036 0.000 1.039 537 N CB -0.001 38.464 38.487 -0.037 0.000 1.268 537 N HN 0.029 nan 8.380 nan 0.000 0.546 538 L N -0.819 120.384 121.223 -0.034 0.000 4.252 538 L HA -0.411 3.932 4.340 0.004 0.000 0.370 538 L C 1.539 178.398 176.870 -0.019 0.000 0.743 538 L CA 3.132 57.955 54.840 -0.029 0.000 2.767 538 L CB -2.056 39.986 42.059 -0.030 0.000 0.809 538 L HN 0.626 nan 8.230 nan 0.000 0.696 539 H N -0.526 118.534 119.070 -0.017 0.000 2.518 539 H HA 0.014 4.572 4.556 0.004 0.000 0.294 539 H C 1.417 176.740 175.328 -0.009 0.000 1.083 539 H CA 1.916 57.957 56.048 -0.012 0.000 1.264 539 H CB -0.426 29.329 29.762 -0.012 0.000 1.370 539 H HN 0.538 nan 8.280 nan 0.000 0.560 540 K N 0.204 120.598 120.400 -0.010 0.000 3.123 540 K HA 0.377 4.700 4.320 0.004 0.000 0.209 540 K C -1.316 175.282 176.600 -0.003 0.000 1.132 540 K CA -0.014 56.270 56.287 -0.005 0.000 0.992 540 K CB 0.997 33.494 32.500 -0.004 0.000 0.773 540 K HN 0.297 nan 8.250 nan 0.000 0.458 541 V N 2.336 122.246 119.914 -0.005 0.000 2.326 541 V HA 0.092 4.215 4.120 0.004 0.000 0.281 541 V C 0.383 176.481 176.094 0.005 0.000 1.015 541 V CA -0.869 61.428 62.300 -0.006 0.000 0.823 541 V CB 1.347 33.157 31.823 -0.022 0.000 1.009 541 V HN 0.471 nan 8.190 nan 0.000 0.436 542 S N 5.496 121.209 115.700 0.022 0.000 2.593 542 S HA 0.081 4.554 4.470 0.004 0.000 0.300 542 S C -1.513 173.108 174.600 0.035 0.000 1.267 542 S CA -0.460 57.761 58.200 0.036 0.000 1.065 542 S CB 0.509 63.747 63.200 0.063 0.000 0.807 542 S HN 0.559 nan 8.310 nan 0.000 0.499 543 P HA -0.148 nan 4.420 nan 0.000 0.221 543 P C 1.541 178.878 177.300 0.061 0.000 1.141 543 P CA 1.512 64.634 63.100 0.035 0.000 0.794 543 P CB -0.186 31.533 31.700 0.032 0.000 0.764 544 S N -1.475 114.280 115.700 0.092 0.000 2.395 544 S HA -0.077 4.396 4.470 0.004 0.000 0.225 544 S C 1.853 176.547 174.600 0.157 0.000 1.027 544 S CA 0.498 58.795 58.200 0.161 0.000 0.965 544 S CB -1.481 61.840 63.200 0.201 0.000 0.812 544 S HN 0.087 nan 8.310 nan 0.000 0.482 545 L N 1.517 122.762 121.223 0.037 0.000 2.056 545 L HA 0.003 4.345 4.340 0.004 0.000 0.207 545 L C 2.436 179.236 176.870 -0.117 0.000 1.078 545 L CA 1.525 56.237 54.840 -0.213 0.000 0.749 545 L CB -0.352 41.583 42.059 -0.207 0.000 0.901 545 L HN 0.197 nan 8.230 nan 0.000 0.433 546 K N -0.566 119.812 120.400 -0.036 0.000 2.020 546 K HA -0.168 4.154 4.320 0.004 0.000 0.212 546 K C 2.013 178.619 176.600 0.011 0.000 1.050 546 K CA 1.450 57.723 56.287 -0.023 0.000 0.929 546 K CB -0.830 31.667 32.500 -0.006 0.000 0.714 546 K HN 0.539 nan 8.250 nan 0.000 0.443 547 G N 1.128 109.978 108.800 0.082 0.000 2.459 547 G HA2 -0.290 3.672 3.960 0.004 0.000 0.217 547 G HA3 -0.290 3.672 3.960 0.004 0.000 0.217 547 G C 1.398 176.384 174.900 0.143 0.000 1.183 547 G CA 0.759 45.948 45.100 0.148 0.000 0.776 547 G HN 0.251 nan 8.290 nan 0.000 0.552 548 F N 0.819 120.758 119.950 -0.019 0.000 2.069 548 F HA -0.033 4.497 4.527 0.004 0.000 0.298 548 F C 2.543 178.150 175.800 -0.321 0.000 1.113 548 F CA 1.413 59.161 58.000 -0.420 0.000 1.214 548 F CB -0.282 38.437 39.000 -0.470 0.000 0.978 548 F HN 0.076 nan 8.300 nan 0.000 0.474 549 L N 0.357 121.563 121.223 -0.027 0.000 2.043 549 L HA -0.300 4.042 4.340 0.004 0.000 0.212 549 L C 1.710 178.482 176.870 -0.164 0.000 1.075 549 L CA 1.909 56.681 54.840 -0.113 0.000 0.752 549 L CB -0.695 41.296 42.059 -0.114 0.000 0.891 549 L HN 0.083 nan 8.230 nan 0.000 0.432 550 D N -1.069 119.262 120.400 -0.115 0.000 2.378 550 D HA -0.100 4.543 4.640 0.004 0.000 0.222 550 D C 2.001 178.237 176.300 -0.107 0.000 0.980 550 D CA 0.572 54.518 54.000 -0.089 0.000 0.907 550 D CB 0.078 40.857 40.800 -0.035 0.000 0.899 550 D HN 0.200 nan 8.370 nan 0.000 0.527 551 R N -0.723 119.664 120.500 -0.188 0.000 2.279 551 R HA 0.256 4.599 4.340 0.004 0.000 0.195 551 R C 1.920 178.100 176.300 -0.200 0.000 0.905 551 R CA 0.000 55.989 56.100 -0.185 0.000 1.044 551 R CB 0.198 30.356 30.300 -0.238 0.000 1.056 551 R HN 0.251 nan 8.270 nan 0.000 0.535 552 L N 0.541 121.599 121.223 -0.275 0.000 2.307 552 L HA 0.165 4.508 4.340 0.004 0.000 0.211 552 L C 0.870 177.621 176.870 -0.198 0.000 1.099 552 L CA 0.457 55.154 54.840 -0.237 0.000 0.816 552 L CB 0.091 41.959 42.059 -0.319 0.000 0.952 552 L HN -0.061 nan 8.230 nan 0.000 0.455 553 L N 1.432 122.503 121.223 -0.254 0.000 2.536 553 L HA 0.205 4.547 4.340 0.004 0.000 0.242 553 L C -0.697 176.173 176.870 -0.000 0.000 1.280 553 L CA -0.368 54.255 54.840 -0.361 0.000 1.221 553 L CB 0.245 42.052 42.059 -0.421 0.000 1.449 553 L HN -0.105 nan 8.230 nan 0.000 0.405 554 V N 1.108 121.143 119.914 0.202 0.000 2.370 554 V HA 0.272 4.395 4.120 0.004 0.000 0.283 554 V C 1.226 177.554 176.094 0.390 0.000 1.023 554 V CA -0.509 61.937 62.300 0.242 0.000 0.857 554 V CB 1.799 33.696 31.823 0.122 0.000 0.985 554 V HN 0.568 nan 8.190 nan 0.000 0.443 555 R N 1.296 121.955 120.500 0.266 0.000 2.090 555 R HA -0.031 4.311 4.340 0.004 0.000 0.228 555 R C 0.591 176.896 176.300 0.009 0.000 1.110 555 R CA 0.709 56.868 56.100 0.098 0.000 0.973 555 R CB 0.148 30.495 30.300 0.078 0.000 0.869 555 R HN 0.715 nan 8.270 nan 0.000 0.440 556 D N 0.610 121.034 120.400 0.040 0.000 2.338 556 D HA 0.046 4.688 4.640 0.004 0.000 0.255 556 D C -1.805 174.513 176.300 0.030 0.000 1.237 556 D CA -2.167 51.844 54.000 0.018 0.000 0.883 556 D CB 1.503 42.315 40.800 0.020 0.000 1.087 556 D HN -0.096 nan 8.370 nan 0.000 0.485 557 P HA -0.160 nan 4.420 nan 0.000 0.218 557 P C 0.743 178.062 177.300 0.032 0.000 1.146 557 P CA 1.242 64.356 63.100 0.024 0.000 0.820 557 P CB 0.290 31.995 31.700 0.008 0.000 0.778 558 A N -1.245 121.588 122.820 0.023 0.000 2.021 558 A HA -0.094 4.229 4.320 0.004 0.000 0.216 558 A C 2.034 179.631 177.584 0.022 0.000 1.163 558 A CA 1.071 53.120 52.037 0.019 0.000 0.676 558 A CB -0.754 18.254 19.000 0.013 0.000 0.818 558 A HN 0.065 nan 8.150 nan 0.000 0.453 559 Q N -0.553 119.263 119.800 0.027 0.000 2.280 559 Q HA 0.237 4.579 4.340 0.004 0.000 0.202 559 Q C 0.374 176.391 176.000 0.027 0.000 0.903 559 Q CA 0.135 55.953 55.803 0.025 0.000 0.948 559 Q CB -0.124 28.629 28.738 0.026 0.000 1.058 559 Q HN 0.521 nan 8.270 nan 0.000 0.493 560 R N -0.102 120.420 120.500 0.036 0.000 2.297 560 R HA 0.595 4.937 4.340 0.004 0.000 0.308 560 R C -0.588 175.717 176.300 0.009 0.000 1.029 560 R CA -0.162 55.960 56.100 0.038 0.000 0.929 560 R CB 0.834 31.185 30.300 0.085 0.000 1.046 560 R HN 0.189 nan 8.270 nan 0.000 0.461 561 A N 2.381 125.183 122.820 -0.031 0.000 2.346 561 A HA 0.296 4.619 4.320 0.004 0.000 0.252 561 A C -0.076 177.491 177.584 -0.029 0.000 1.089 561 A CA -0.148 51.860 52.037 -0.048 0.000 0.797 561 A CB 0.347 19.276 19.000 -0.118 0.000 1.047 561 A HN 0.811 nan 8.150 nan 0.000 0.494 562 T N -2.126 112.423 114.554 -0.008 0.000 2.940 562 T HA 0.603 4.955 4.350 0.004 0.000 0.288 562 T C 1.058 175.781 174.700 0.038 0.000 1.033 562 T CA -0.112 62.003 62.100 0.026 0.000 1.033 562 T CB 1.553 70.443 68.868 0.038 0.000 1.079 562 T HN 1.231 nan 8.240 nan 0.000 0.496 563 A N 1.490 124.357 122.820 0.079 0.000 1.908 563 A HA 0.151 4.473 4.320 0.004 0.000 0.218 563 A C 2.594 180.237 177.584 0.098 0.000 1.181 563 A CA 1.925 54.021 52.037 0.098 0.000 0.627 563 A CB -1.536 17.547 19.000 0.139 0.000 0.818 563 A HN 1.315 nan 8.150 nan 0.000 0.445 564 A N -0.341 122.535 122.820 0.093 0.000 1.940 564 A HA -0.217 4.105 4.320 0.004 0.000 0.219 564 A C 1.910 179.545 177.584 0.084 0.000 1.176 564 A CA 1.903 53.991 52.037 0.086 0.000 0.631 564 A CB -0.503 18.542 19.000 0.076 0.000 0.814 564 A HN 0.666 nan 8.150 nan 0.000 0.446 565 E N -0.492 119.752 120.200 0.073 0.000 2.046 565 E HA -0.078 4.274 4.350 0.004 0.000 0.190 565 E C 1.852 178.522 176.600 0.117 0.000 0.982 565 E CA 1.063 57.509 56.400 0.078 0.000 0.800 565 E CB -0.229 29.500 29.700 0.049 0.000 0.756 565 E HN 0.598 nan 8.360 nan 0.000 0.449 566 L N 0.631 121.914 121.223 0.101 0.000 2.201 566 L HA -0.160 4.183 4.340 0.004 0.000 0.212 566 L C 2.142 179.196 176.870 0.307 0.000 1.105 566 L CA 0.696 55.635 54.840 0.164 0.000 0.775 566 L CB -0.208 41.889 42.059 0.063 0.000 0.913 566 L HN 0.144 nan 8.230 nan 0.000 0.440 567 L N -0.639 120.708 121.223 0.206 0.000 2.141 567 L HA -0.191 4.152 4.340 0.004 0.000 0.209 567 L C 1.990 178.964 176.870 0.173 0.000 1.094 567 L CA 1.215 56.162 54.840 0.179 0.000 0.763 567 L CB -0.434 41.698 42.059 0.122 0.000 0.908 567 L HN 0.134 nan 8.230 nan 0.000 0.437 568 K N -1.041 119.460 120.400 0.170 0.000 2.522 568 K HA 0.007 4.330 4.320 0.004 0.000 0.194 568 K C 0.288 176.988 176.600 0.166 0.000 1.026 568 K CA -0.080 56.287 56.287 0.133 0.000 1.119 568 K CB -0.164 32.397 32.500 0.100 0.000 0.856 568 K HN 0.230 nan 8.250 nan 0.000 0.513 569 H N 0.500 119.671 119.070 0.169 0.000 2.580 569 H HA 0.074 4.632 4.556 0.004 0.000 0.322 569 H C -1.995 173.445 175.328 0.186 0.000 1.082 569 H CA -1.898 54.289 56.048 0.233 0.000 1.383 569 H CB 1.761 31.800 29.762 0.461 0.000 1.450 569 H HN -0.094 nan 8.280 nan 0.000 0.505 570 P HA -0.145 nan 4.420 nan 0.000 0.222 570 P C 1.375 178.720 177.300 0.074 0.000 1.147 570 P CA 0.521 63.598 63.100 -0.038 0.000 0.790 570 P CB -0.172 31.470 31.700 -0.097 0.000 0.780 571 F N 0.816 120.844 119.950 0.130 0.000 2.154 571 F HA -0.172 4.357 4.527 0.003 0.000 0.301 571 F C 1.487 177.260 175.800 -0.046 0.000 1.087 571 F CA 1.442 59.484 58.000 0.070 0.000 1.274 571 F CB -0.924 38.107 39.000 0.052 0.000 1.009 571 F HN -0.206 nan 8.300 nan 0.000 0.485 572 L N 0.196 121.264 121.223 -0.259 0.000 2.650 572 L HA 0.065 4.407 4.340 0.004 0.000 0.235 572 L C 2.364 179.077 176.870 -0.261 0.000 1.149 572 L CA 0.465 55.072 54.840 -0.387 0.000 0.887 572 L CB -0.970 41.036 42.059 -0.088 0.000 1.021 572 L HN 0.283 nan 8.230 nan 0.000 0.441 573 A N -0.050 122.650 122.820 -0.200 0.000 2.168 573 A HA -0.117 4.206 4.320 0.004 0.000 0.215 573 A C 2.090 179.571 177.584 -0.171 0.000 1.152 573 A CA 1.064 53.019 52.037 -0.137 0.000 0.716 573 A CB -0.118 18.831 19.000 -0.084 0.000 0.794 573 A HN 0.323 nan 8.150 nan 0.000 0.465 574 K N -0.321 119.912 120.400 -0.279 0.000 2.358 574 K HA 0.376 4.698 4.320 0.004 0.000 0.197 574 K C 0.541 176.988 176.600 -0.254 0.000 1.025 574 K CA 0.230 56.368 56.287 -0.249 0.000 1.104 574 K CB 0.409 32.747 32.500 -0.269 0.000 0.855 574 K HN 0.399 nan 8.250 nan 0.000 0.531 575 A N 1.329 123.980 122.820 -0.282 0.000 2.561 575 A HA 0.325 4.648 4.320 0.004 0.000 0.234 575 A C 0.608 178.114 177.584 -0.131 0.000 1.055 575 A CA 0.475 52.386 52.037 -0.210 0.000 0.756 575 A CB 0.112 19.002 19.000 -0.183 0.000 0.986 575 A HN 0.313 nan 8.150 nan 0.000 0.505 576 G N 1.520 110.258 108.800 -0.102 0.000 2.471 576 G HA2 0.672 4.635 3.960 0.004 0.000 0.332 576 G HA3 0.672 4.635 3.960 0.004 0.000 0.332 576 G C -2.564 172.301 174.900 -0.059 0.000 1.176 576 G CA -1.498 43.558 45.100 -0.074 0.000 0.949 576 G HN 0.638 nan 8.290 nan 0.000 0.488 577 P HA 0.215 nan 4.420 nan 0.000 0.274 577 P C -2.017 175.258 177.300 -0.041 0.000 1.256 577 P CA -1.189 61.887 63.100 -0.041 0.000 0.795 577 P CB 1.152 32.831 31.700 -0.036 0.000 1.038 578 P HA -0.229 nan 4.420 nan 0.000 0.214 578 P C 1.579 178.850 177.300 -0.049 0.000 1.163 578 P CA 2.380 65.455 63.100 -0.041 0.000 0.889 578 P CB -0.711 30.967 31.700 -0.036 0.000 0.790 579 A N 0.364 123.156 122.820 -0.046 0.000 1.927 579 A HA -0.266 4.056 4.320 0.004 0.000 0.220 579 A C 2.384 179.939 177.584 -0.047 0.000 1.185 579 A CA 2.930 54.938 52.037 -0.048 0.000 0.639 579 A CB -1.827 17.149 19.000 -0.040 0.000 0.820 579 A HN 0.395 nan 8.150 nan 0.000 0.451 580 S N -0.358 115.316 115.700 -0.043 0.000 2.469 580 S HA -0.034 4.439 4.470 0.004 0.000 0.238 580 S C 1.632 176.207 174.600 -0.042 0.000 0.998 580 S CA 1.368 59.543 58.200 -0.042 0.000 0.957 580 S CB -0.602 62.572 63.200 -0.043 0.000 0.764 580 S HN 0.548 nan 8.310 nan 0.000 0.514 581 I N 1.964 122.506 120.570 -0.047 0.000 3.228 581 I HA -0.024 4.148 4.170 0.004 0.000 0.279 581 I C 2.499 178.583 176.117 -0.054 0.000 1.221 581 I CA 0.669 61.941 61.300 -0.046 0.000 1.458 581 I CB -0.448 37.524 38.000 -0.046 0.000 1.105 581 I HN 0.289 nan 8.210 nan 0.000 0.445 582 V N 0.062 119.936 119.914 -0.067 0.000 2.324 582 V HA -0.118 4.004 4.120 0.004 0.000 0.250 582 V C -0.655 175.393 176.094 -0.076 0.000 1.060 582 V CA 1.485 63.731 62.300 -0.091 0.000 1.042 582 V CB -2.594 29.161 31.823 -0.114 0.000 0.650 582 V HN 0.282 nan 8.190 nan 0.000 0.450 583 P HA 0.102 nan 4.420 nan 0.000 0.242 583 P C 1.489 178.770 177.300 -0.032 0.000 1.197 583 P CA 0.517 63.592 63.100 -0.042 0.000 0.765 583 P CB -0.004 31.677 31.700 -0.033 0.000 0.936 584 L N -1.702 119.502 121.223 -0.031 0.000 2.209 584 L HA 0.057 4.399 4.340 0.004 0.000 0.207 584 L C 2.158 179.019 176.870 -0.015 0.000 1.094 584 L CA 1.790 56.620 54.840 -0.018 0.000 0.790 584 L CB -0.793 41.258 42.059 -0.014 0.000 0.932 584 L HN -0.081 nan 8.230 nan 0.000 0.447 585 M N -2.029 117.555 119.600 -0.026 0.000 2.349 585 M HA -0.043 4.439 4.480 0.004 0.000 0.266 585 M C 2.024 178.314 176.300 -0.016 0.000 1.076 585 M CA 0.886 56.175 55.300 -0.019 0.000 1.126 585 M CB -0.221 32.363 32.600 -0.026 0.000 1.392 585 M HN -0.143 nan 8.290 nan 0.000 0.440 586 R N 1.341 121.823 120.500 -0.029 0.000 2.193 586 R HA -0.046 4.296 4.340 0.004 0.000 0.229 586 R C 0.855 177.148 176.300 -0.012 0.000 1.110 586 R CA 0.874 56.962 56.100 -0.019 0.000 0.988 586 R CB -0.439 29.843 30.300 -0.030 0.000 0.871 586 R HN 0.586 nan 8.270 nan 0.000 0.458 587 Q N 0.000 119.791 119.800 -0.016 0.000 2.315 587 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 587 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 587 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 587 Q HN 0.000 nan 8.270 nan 0.000 0.481