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 2xn4_1_B DATA FIRST_RESID 306 DATA SEQUENCE PKLMVVVGGQ APKAIRSVEC YDFKEERWHQ VAELPSRRCR AGMVYMAGLV DATA SEQUENCE FAVGGFNGSL RVRTVDSYDP VKDQWTSVAN MRDRRSTLGA AVLNGLLYAV DATA SEQUENCE GGFDGSTGLS SVEAYNIKSN EWFHVAPMNT RRSSVGVGVV GGLLYAVGGY DATA SEQUENCE DVASRQCLST VECYNATTNE WTYIAEMSTR RSGAGVGVLN NLLYAVGGHD DATA SEQUENCE GPLVRKSVEV YDPTTNAWRQ VADMNMCRRN AGVCAVNGLL YVVGGDDGSC DATA SEQUENCE NLASVEYYNP TTDKWTVVSS CMSTGRSYAG VTVIDK 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 306 P HA 0.000 nan 4.420 nan 0.000 0.216 306 P C 0.000 177.302 177.300 0.004 0.000 1.155 306 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 306 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 307 K N 1.980 122.402 120.400 0.037 0.000 2.318 307 K HA 0.703 5.015 4.320 -0.013 0.000 0.249 307 K C -0.478 176.207 176.600 0.141 0.000 0.942 307 K CA -0.640 55.683 56.287 0.060 0.000 0.808 307 K CB 2.620 35.133 32.500 0.023 0.000 1.189 307 K HN 0.444 nan 8.250 nan 0.000 0.428 308 L N 2.063 123.318 121.223 0.053 0.000 2.346 308 L HA 0.529 4.861 4.340 -0.013 0.000 0.276 308 L C -0.094 176.772 176.870 -0.006 0.000 1.006 308 L CA -0.846 53.978 54.840 -0.026 0.000 0.817 308 L CB 1.941 43.979 42.059 -0.036 0.000 1.272 308 L HN 0.459 nan 8.230 nan 0.000 0.421 309 M N 3.589 123.125 119.600 -0.106 0.000 2.113 309 M HA 0.454 4.927 4.480 -0.013 0.000 0.352 309 M C -1.400 174.885 176.300 -0.025 0.000 1.170 309 M CA -0.472 54.804 55.300 -0.041 0.000 1.053 309 M CB 1.179 33.715 32.600 -0.107 0.000 1.601 309 M HN 0.307 nan 8.290 nan 0.000 0.459 310 V N 6.147 126.087 119.914 0.045 0.000 2.398 310 V HA 0.504 4.616 4.120 -0.013 0.000 0.286 310 V C -0.614 175.556 176.094 0.127 0.000 1.026 310 V CA -0.698 61.641 62.300 0.065 0.000 0.868 310 V CB 1.677 33.530 31.823 0.050 0.000 0.982 310 V HN 0.670 nan 8.190 nan 0.000 0.443 311 V N 5.525 125.529 119.914 0.150 0.000 2.444 311 V HA 0.516 4.628 4.120 -0.013 0.000 0.294 311 V C -0.389 175.762 176.094 0.095 0.000 1.022 311 V CA -0.598 61.789 62.300 0.145 0.000 0.850 311 V CB 1.892 33.820 31.823 0.175 0.000 0.992 311 V HN 0.569 nan 8.190 nan 0.000 0.426 312 V N 4.789 124.761 119.914 0.097 0.000 2.376 312 V HA 0.834 4.946 4.120 -0.013 0.000 0.287 312 V C 0.864 176.976 176.094 0.030 0.000 1.015 312 V CA 0.604 62.952 62.300 0.081 0.000 0.834 312 V CB 0.755 32.677 31.823 0.166 0.000 1.001 312 V HN 1.301 nan 8.190 nan 0.000 0.428 313 G N 4.279 113.067 108.800 -0.020 0.000 2.566 313 G HA2 0.304 4.257 3.960 -0.013 0.000 0.280 313 G HA3 0.304 4.257 3.960 -0.013 0.000 0.280 313 G C 0.605 175.506 174.900 0.001 0.000 1.225 313 G CA 0.032 45.108 45.100 -0.040 0.000 0.966 313 G HN 2.457 nan 8.290 nan 0.000 0.560 314 G N -1.994 106.818 108.800 0.020 0.000 2.466 314 G HA2 0.525 4.477 3.960 -0.013 0.000 0.316 314 G HA3 0.525 4.477 3.960 -0.013 0.000 0.316 314 G C -0.390 174.541 174.900 0.053 0.000 1.270 314 G CA 0.821 45.960 45.100 0.064 0.000 0.982 314 G HN 2.256 nan 8.290 nan 0.000 0.506 315 Q N -1.026 118.821 119.800 0.078 0.000 2.365 315 Q HA 0.788 5.121 4.340 -0.013 0.000 0.269 315 Q C 0.071 176.091 176.000 0.033 0.000 1.061 315 Q CA -0.494 55.346 55.803 0.061 0.000 0.816 315 Q CB 2.216 31.008 28.738 0.090 0.000 1.325 315 Q HN 1.857 nan 8.270 nan 0.000 0.446 316 A N 2.256 125.082 122.820 0.011 0.000 2.551 316 A HA 0.278 4.590 4.320 -0.013 0.000 0.252 316 A C -1.404 176.172 177.584 -0.013 0.000 1.199 316 A CA -0.271 51.760 52.037 -0.010 0.000 0.972 316 A CB 0.109 19.095 19.000 -0.024 0.000 1.153 316 A HN 0.748 nan 8.150 nan 0.000 0.559 317 P HA 0.104 nan 4.420 nan 0.000 0.251 317 P C 0.067 177.379 177.300 0.020 0.000 1.223 317 P CA 0.202 63.308 63.100 0.010 0.000 0.796 317 P CB 0.072 31.773 31.700 0.003 0.000 1.068 318 K N 0.889 121.294 120.400 0.008 0.000 2.382 318 K HA 0.359 4.671 4.320 -0.013 0.000 0.275 318 K C 0.477 177.082 176.600 0.009 0.000 1.009 318 K CA -0.326 55.965 56.287 0.007 0.000 0.970 318 K CB 0.454 32.947 32.500 -0.011 0.000 0.934 318 K HN -0.002 nan 8.250 nan 0.000 0.479 319 A N 4.058 126.884 122.820 0.009 0.000 2.492 319 A HA 0.252 4.564 4.320 -0.013 0.000 0.254 319 A C 0.267 177.827 177.584 -0.041 0.000 1.091 319 A CA -0.254 51.779 52.037 -0.006 0.000 0.768 319 A CB -0.537 18.440 19.000 -0.038 0.000 1.028 319 A HN 0.760 nan 8.150 nan 0.000 0.498 320 I N -0.840 119.705 120.570 -0.041 0.000 3.023 320 I HA 0.654 4.817 4.170 -0.013 0.000 0.312 320 I C 0.500 176.567 176.117 -0.082 0.000 1.056 320 I CA -1.180 60.086 61.300 -0.056 0.000 1.033 320 I CB 2.131 40.105 38.000 -0.045 0.000 1.233 320 I HN 0.639 nan 8.210 nan 0.000 0.462 321 R N 0.807 121.253 120.500 -0.089 0.000 2.307 321 R HA 0.164 4.496 4.340 -0.013 0.000 0.200 321 R C 0.882 177.117 176.300 -0.109 0.000 0.893 321 R CA 0.151 56.175 56.100 -0.126 0.000 1.042 321 R CB 0.432 30.662 30.300 -0.117 0.000 1.059 321 R HN 0.806 nan 8.270 nan 0.000 0.530 322 S N 1.006 116.666 115.700 -0.067 0.000 2.552 322 S HA 0.121 4.583 4.470 -0.013 0.000 0.289 322 S C 0.088 174.670 174.600 -0.030 0.000 1.304 322 S CA -0.301 57.875 58.200 -0.040 0.000 1.063 322 S CB 0.785 63.963 63.200 -0.036 0.000 0.848 322 S HN -0.049 nan 8.310 nan 0.000 0.499 323 V N 5.028 124.943 119.914 0.002 0.000 2.531 323 V HA 0.532 4.644 4.120 -0.013 0.000 0.301 323 V C -0.214 175.890 176.094 0.016 0.000 1.034 323 V CA -0.670 61.643 62.300 0.021 0.000 0.865 323 V CB 1.575 33.434 31.823 0.060 0.000 0.995 323 V HN 0.990 nan 8.190 nan 0.000 0.424 324 E N 2.435 122.655 120.200 0.034 0.000 2.277 324 E HA 0.683 5.025 4.350 -0.013 0.000 0.266 324 E C -1.510 175.156 176.600 0.111 0.000 0.901 324 E CA -0.594 55.848 56.400 0.070 0.000 0.782 324 E CB 2.394 32.163 29.700 0.114 0.000 1.228 324 E HN 0.647 nan 8.360 nan 0.000 0.424 325 C N 1.726 120.997 119.300 -0.049 0.000 2.498 325 C HA 0.372 4.824 4.460 -0.013 0.000 0.316 325 C C -1.038 173.780 174.990 -0.286 0.000 1.209 325 C CA -0.838 58.071 59.018 -0.181 0.000 1.518 325 C CB 0.236 27.746 27.740 -0.384 0.000 2.147 325 C HN 0.709 nan 8.230 nan 0.000 0.483 326 Y N 2.446 122.328 120.300 -0.697 0.000 2.328 326 Y HA 0.422 4.965 4.550 -0.012 0.000 0.337 326 Y C 0.076 175.424 175.900 -0.920 0.000 1.008 326 Y CA 0.030 57.395 58.100 -1.225 0.000 1.129 326 Y CB 0.544 37.859 38.460 -1.909 0.000 1.185 326 Y HN 0.695 nan 8.280 nan 0.000 0.476 327 D N 5.449 125.138 120.400 -1.184 0.000 2.373 327 D HA 0.081 4.713 4.640 -0.013 0.000 0.227 327 D C 0.135 175.806 176.300 -1.048 0.000 1.091 327 D CA -0.143 53.389 54.000 -0.781 0.000 0.840 327 D CB 0.444 41.016 40.800 -0.381 0.000 1.060 327 D HN 0.569 nan 8.370 nan 0.000 0.502 328 F N 2.967 122.601 119.950 -0.527 0.000 2.365 328 F HA -0.026 4.494 4.527 -0.012 0.000 0.300 328 F C 2.628 178.279 175.800 -0.249 0.000 1.090 328 F CA 1.162 58.946 58.000 -0.360 0.000 1.408 328 F CB -0.442 38.448 39.000 -0.183 0.000 1.060 328 F HN 0.448 nan 8.300 nan 0.000 0.534 329 K N 0.754 121.108 120.400 -0.076 0.000 1.991 329 K HA -0.110 4.203 4.320 -0.013 0.000 0.207 329 K C 1.802 178.341 176.600 -0.102 0.000 1.045 329 K CA 1.641 57.890 56.287 -0.063 0.000 0.937 329 K CB -1.204 31.262 32.500 -0.056 0.000 0.720 329 K HN 0.395 nan 8.250 nan 0.000 0.438 330 E N 0.224 120.326 120.200 -0.164 0.000 2.338 330 E HA -0.056 4.287 4.350 -0.013 0.000 0.197 330 E C -0.558 175.937 176.600 -0.176 0.000 1.007 330 E CA 0.403 56.713 56.400 -0.150 0.000 0.849 330 E CB 0.047 29.654 29.700 -0.156 0.000 0.774 330 E HN 0.619 nan 8.360 nan 0.000 0.506 331 E N 0.224 120.235 120.200 -0.315 0.000 2.271 331 E HA -0.237 4.106 4.350 -0.013 0.000 0.223 331 E C -0.268 176.190 176.600 -0.237 0.000 1.223 331 E CA 0.282 56.509 56.400 -0.290 0.000 0.704 331 E CB -0.975 28.733 29.700 0.014 0.000 1.194 331 E HN 0.142 nan 8.360 nan 0.000 0.375 332 R N -0.443 119.735 120.500 -0.537 0.000 2.707 332 R HA 0.491 4.823 4.340 -0.013 0.000 0.272 332 R C -1.483 174.633 176.300 -0.306 0.000 1.011 332 R CA -0.690 55.294 56.100 -0.192 0.000 0.893 332 R CB 1.204 31.461 30.300 -0.072 0.000 1.233 332 R HN 0.056 nan 8.270 nan 0.000 0.464 333 W N 3.407 124.758 121.300 0.085 0.000 2.449 333 W HA 0.392 5.049 4.660 -0.005 0.000 0.331 333 W C 0.242 176.811 176.519 0.083 0.000 1.119 333 W CA -0.013 57.372 57.345 0.067 0.000 1.240 333 W CB 1.015 30.525 29.460 0.084 0.000 1.251 333 W HN 0.448 nan 8.180 nan 0.000 0.576 334 H N 0.016 119.225 119.070 0.232 0.000 2.928 334 H HA 0.424 4.972 4.556 -0.012 0.000 0.371 334 H C -0.840 174.578 175.328 0.149 0.000 1.186 334 H CA -1.120 55.016 56.048 0.146 0.000 1.134 334 H CB 1.127 30.928 29.762 0.066 0.000 1.824 334 H HN 0.281 nan 8.280 nan 0.000 0.554 335 Q N 1.549 121.454 119.800 0.175 0.000 2.299 335 Q HA 0.387 4.719 4.340 -0.013 0.000 0.246 335 Q C 0.643 176.740 176.000 0.161 0.000 0.935 335 Q CA -0.537 55.330 55.803 0.106 0.000 0.887 335 Q CB 2.521 31.316 28.738 0.096 0.000 1.223 335 Q HN 0.581 nan 8.270 nan 0.000 0.439 336 V N -2.108 117.872 119.914 0.111 0.000 3.184 336 V HA 0.833 4.945 4.120 -0.013 0.000 0.308 336 V C -0.161 176.029 176.094 0.161 0.000 1.243 336 V CA -1.201 61.197 62.300 0.163 0.000 1.058 336 V CB 0.864 32.784 31.823 0.162 0.000 1.183 336 V HN 0.826 nan 8.190 nan 0.000 0.471 337 A N 1.392 124.354 122.820 0.237 0.000 2.583 337 A HA 0.201 4.514 4.320 -0.013 0.000 0.249 337 A C 0.637 178.418 177.584 0.329 0.000 1.035 337 A CA 0.654 52.873 52.037 0.303 0.000 0.777 337 A CB -1.061 18.204 19.000 0.442 0.000 0.942 337 A HN 1.124 nan 8.150 nan 0.000 0.516 338 E N 3.067 123.375 120.200 0.180 0.000 2.422 338 E HA 0.313 4.655 4.350 -0.013 0.000 0.260 338 E C -0.586 175.947 176.600 -0.113 0.000 1.108 338 E CA -0.653 55.774 56.400 0.045 0.000 0.943 338 E CB 0.337 30.033 29.700 -0.006 0.000 0.961 338 E HN 0.544 nan 8.360 nan 0.000 0.443 339 L N 2.829 123.811 121.223 -0.401 0.000 2.499 339 L HA 0.010 4.343 4.340 -0.013 0.000 0.281 339 L C -1.432 175.185 176.870 -0.421 0.000 1.234 339 L CA -1.141 53.219 54.840 -0.800 0.000 0.839 339 L CB 0.139 41.789 42.059 -0.681 0.000 1.104 339 L HN 0.562 nan 8.230 nan 0.000 0.500 340 P HA -0.102 nan 4.420 nan 0.000 0.219 340 P C -0.369 176.840 177.300 -0.150 0.000 1.146 340 P CA 0.962 63.963 63.100 -0.165 0.000 0.808 340 P CB 0.211 31.843 31.700 -0.112 0.000 0.779 341 S N -3.101 112.478 115.700 -0.202 0.000 2.565 341 S HA 0.454 4.916 4.470 -0.013 0.000 0.269 341 S C -0.706 173.787 174.600 -0.178 0.000 1.153 341 S CA -1.227 56.877 58.200 -0.159 0.000 0.835 341 S CB 1.453 64.570 63.200 -0.137 0.000 1.122 341 S HN -0.187 nan 8.310 nan 0.000 0.462 342 R N 0.746 121.154 120.500 -0.153 0.000 2.538 342 R HA 0.295 4.627 4.340 -0.013 0.000 0.282 342 R C 0.106 176.314 176.300 -0.153 0.000 1.009 342 R CA 0.315 56.326 56.100 -0.148 0.000 1.063 342 R CB 0.231 30.445 30.300 -0.143 0.000 0.945 342 R HN 0.603 nan 8.270 nan 0.000 0.414 343 R N 3.071 123.495 120.500 -0.126 0.000 2.518 343 R HA 0.263 4.595 4.340 -0.013 0.000 0.287 343 R C -1.323 174.959 176.300 -0.030 0.000 1.135 343 R CA -0.528 55.517 56.100 -0.092 0.000 0.967 343 R CB 0.847 31.072 30.300 -0.126 0.000 1.212 343 R HN 0.926 nan 8.270 nan 0.000 0.422 344 C N 1.181 120.496 119.300 0.025 0.000 2.913 344 C HA 0.682 5.135 4.460 -0.013 0.000 0.322 344 C C 0.347 175.373 174.990 0.061 0.000 1.292 344 C CA -0.757 58.301 59.018 0.067 0.000 1.649 344 C CB 1.871 29.663 27.740 0.085 0.000 2.139 344 C HN 1.105 nan 8.230 nan 0.000 0.475 345 R N -0.799 119.737 120.500 0.060 0.000 3.872 345 R HA -0.097 4.235 4.340 -0.013 0.000 0.341 345 R C 0.208 176.558 176.300 0.083 0.000 1.172 345 R CA 0.905 56.994 56.100 -0.017 0.000 0.901 345 R CB -2.208 27.918 30.300 -0.291 0.000 1.422 345 R HN 1.277 nan 8.270 nan 0.000 0.523 346 A N 0.561 123.451 122.820 0.116 0.000 2.279 346 A HA 0.740 5.053 4.320 -0.013 0.000 0.303 346 A C 0.879 178.552 177.584 0.149 0.000 1.108 346 A CA 0.234 52.338 52.037 0.112 0.000 0.830 346 A CB 0.776 19.833 19.000 0.095 0.000 1.106 346 A HN 0.278 nan 8.150 nan 0.000 0.493 347 G N -0.805 108.085 108.800 0.150 0.000 2.507 347 G HA2 0.531 4.484 3.960 -0.013 0.000 0.271 347 G HA3 0.531 4.484 3.960 -0.013 0.000 0.271 347 G C -0.514 174.513 174.900 0.212 0.000 1.189 347 G CA -0.262 44.946 45.100 0.181 0.000 0.859 347 G HN 1.010 nan 8.290 nan 0.000 0.542 348 M N 1.347 121.085 119.600 0.230 0.000 2.284 348 M HA 0.521 4.993 4.480 -0.013 0.000 0.281 348 M C -1.097 175.369 176.300 0.275 0.000 1.083 348 M CA -0.683 54.777 55.300 0.267 0.000 0.965 348 M CB 2.151 34.899 32.600 0.246 0.000 1.717 348 M HN 0.813 nan 8.290 nan 0.000 0.479 349 V N 1.629 121.738 119.914 0.326 0.000 3.130 349 V HA 0.690 4.802 4.120 -0.013 0.000 0.310 349 V C -2.096 174.249 176.094 0.419 0.000 1.158 349 V CA -0.760 61.731 62.300 0.319 0.000 1.029 349 V CB 1.997 33.964 31.823 0.239 0.000 1.057 349 V HN 0.898 nan 8.190 nan 0.000 0.436 350 Y N 3.574 124.012 120.300 0.231 0.000 2.331 350 Y HA 0.848 5.391 4.550 -0.013 0.000 0.338 350 Y C -0.360 175.670 175.900 0.217 0.000 0.992 350 Y CA -1.109 57.129 58.100 0.230 0.000 1.121 350 Y CB 1.768 40.328 38.460 0.167 0.000 1.184 350 Y HN 1.007 nan 8.280 nan 0.000 0.469 351 M N 5.829 125.341 119.600 -0.148 0.000 2.322 351 M HA 0.505 4.978 4.480 -0.013 0.000 0.285 351 M C -0.280 175.934 176.300 -0.143 0.000 1.119 351 M CA -0.154 55.067 55.300 -0.132 0.000 0.953 351 M CB 1.913 34.478 32.600 -0.058 0.000 1.701 351 M HN 0.954 nan 8.290 nan 0.000 0.479 352 A N 2.883 125.590 122.820 -0.188 0.000 2.783 352 A HA -0.004 4.308 4.320 -0.013 0.000 0.292 352 A C 1.149 178.640 177.584 -0.155 0.000 1.495 352 A CA 1.719 53.691 52.037 -0.110 0.000 0.787 352 A CB -2.589 16.412 19.000 0.001 0.000 1.017 352 A HN 2.484 nan 8.150 nan 0.000 0.516 353 G N -3.221 105.343 108.800 -0.394 0.000 2.184 353 G HA2 -0.197 3.756 3.960 -0.013 0.000 0.264 353 G HA3 -0.197 3.756 3.960 -0.013 0.000 0.264 353 G C 0.050 174.871 174.900 -0.132 0.000 0.975 353 G CA 0.712 45.665 45.100 -0.245 0.000 0.642 353 G HN 1.548 nan 8.290 nan 0.000 0.536 354 L N -0.055 121.055 121.223 -0.188 0.000 2.341 354 L HA 0.743 5.075 4.340 -0.013 0.000 0.267 354 L C 0.238 177.170 176.870 0.102 0.000 1.009 354 L CA -1.477 53.312 54.840 -0.084 0.000 0.819 354 L CB 2.290 44.199 42.059 -0.249 0.000 1.323 354 L HN -0.104 nan 8.230 nan 0.000 0.425 355 V N 1.891 121.855 119.914 0.082 0.000 2.407 355 V HA 0.352 4.465 4.120 -0.013 0.000 0.278 355 V C -0.512 175.623 176.094 0.068 0.000 1.037 355 V CA -0.198 62.241 62.300 0.231 0.000 0.900 355 V CB 1.063 33.026 31.823 0.233 0.000 0.983 355 V HN 0.360 nan 8.190 nan 0.000 0.459 356 F N 3.011 123.099 119.950 0.230 0.000 2.436 356 F HA 0.713 5.232 4.527 -0.013 0.000 0.340 356 F C 0.507 176.478 175.800 0.284 0.000 1.113 356 F CA -0.483 57.657 58.000 0.234 0.000 1.022 356 F CB 1.697 40.778 39.000 0.135 0.000 1.128 356 F HN 0.521 nan 8.300 nan 0.000 0.466 357 A N 3.648 126.735 122.820 0.445 0.000 2.273 357 A HA 0.744 5.056 4.320 -0.013 0.000 0.315 357 A C -1.244 176.484 177.584 0.240 0.000 1.256 357 A CA -0.605 51.617 52.037 0.308 0.000 0.851 357 A CB 0.706 19.822 19.000 0.193 0.000 1.172 357 A HN 0.529 nan 8.150 nan 0.000 0.508 358 V N 3.193 123.232 119.914 0.209 0.000 2.350 358 V HA 0.703 4.815 4.120 -0.013 0.000 0.285 358 V C 0.963 177.104 176.094 0.079 0.000 1.014 358 V CA 0.587 62.988 62.300 0.169 0.000 0.831 358 V CB 0.209 32.164 31.823 0.220 0.000 1.000 358 V HN 2.000 nan 8.190 nan 0.000 0.433 359 G N 3.931 112.742 108.800 0.019 0.000 2.562 359 G HA2 0.344 4.296 3.960 -0.013 0.000 0.250 359 G HA3 0.344 4.296 3.960 -0.013 0.000 0.250 359 G C 0.504 175.414 174.900 0.018 0.000 1.269 359 G CA -0.069 45.023 45.100 -0.014 0.000 0.919 359 G HN 2.424 nan 8.290 nan 0.000 0.574 360 G N -2.401 106.418 108.800 0.031 0.000 2.378 360 G HA2 0.532 4.485 3.960 -0.013 0.000 0.198 360 G HA3 0.532 4.485 3.960 -0.013 0.000 0.198 360 G C -0.637 174.340 174.900 0.128 0.000 1.223 360 G CA 0.358 45.496 45.100 0.064 0.000 1.088 360 G HN 2.317 nan 8.290 nan 0.000 0.530 361 F N 1.425 121.329 119.950 -0.077 0.000 2.588 361 F HA 0.620 5.136 4.527 -0.018 0.000 0.314 361 F C 0.415 176.169 175.800 -0.077 0.000 1.134 361 F CA -0.571 57.380 58.000 -0.080 0.000 0.961 361 F CB 1.839 40.779 39.000 -0.099 0.000 1.239 361 F HN 0.617 nan 8.300 nan 0.000 0.448 362 N N 2.459 120.748 118.700 -0.685 0.000 2.235 362 N HA 0.342 5.074 4.740 -0.013 0.000 0.209 362 N C 1.020 176.174 175.510 -0.594 0.000 1.122 362 N CA 0.420 53.175 53.050 -0.492 0.000 0.845 362 N CB 0.927 39.221 38.487 -0.321 0.000 1.004 362 N HN 1.070 nan 8.380 nan 0.000 0.499 363 G N -1.286 106.865 108.800 -1.081 0.000 2.254 363 G HA2 -0.295 3.658 3.960 -0.013 0.000 0.225 363 G HA3 -0.295 3.658 3.960 -0.013 0.000 0.225 363 G C 0.999 175.544 174.900 -0.591 0.000 1.003 363 G CA 0.399 45.127 45.100 -0.620 0.000 0.622 363 G HN 0.391 nan 8.290 nan 0.000 0.507 364 S N -0.845 114.424 115.700 -0.719 0.000 2.830 364 S HA 0.559 5.021 4.470 -0.013 0.000 0.249 364 S C 0.453 174.923 174.600 -0.218 0.000 1.084 364 S CA 0.498 58.510 58.200 -0.313 0.000 0.852 364 S CB 0.512 63.602 63.200 -0.184 0.000 0.802 364 S HN 0.370 nan 8.310 nan 0.000 0.481 365 L N 1.716 122.712 121.223 -0.377 0.000 2.371 365 L HA 0.594 4.926 4.340 -0.013 0.000 0.262 365 L C -0.751 176.128 176.870 0.016 0.000 1.006 365 L CA -0.970 53.824 54.840 -0.076 0.000 0.818 365 L CB 1.643 43.651 42.059 -0.086 0.000 1.354 365 L HN -0.085 nan 8.230 nan 0.000 0.415 366 R N 0.759 121.379 120.500 0.201 0.000 2.490 366 R HA 0.498 4.830 4.340 -0.013 0.000 0.280 366 R C -0.658 175.652 176.300 0.018 0.000 1.077 366 R CA -0.229 55.968 56.100 0.162 0.000 1.065 366 R CB 1.061 31.401 30.300 0.066 0.000 1.003 366 R HN 0.452 nan 8.270 nan 0.000 0.470 367 V N 0.388 120.300 119.914 -0.003 0.000 2.960 367 V HA 0.563 4.675 4.120 -0.013 0.000 0.315 367 V C 0.427 176.484 176.094 -0.063 0.000 1.087 367 V CA -0.934 61.340 62.300 -0.043 0.000 0.982 367 V CB 2.191 33.981 31.823 -0.055 0.000 1.039 367 V HN 0.921 nan 8.190 nan 0.000 0.437 368 R N 0.421 120.873 120.500 -0.079 0.000 2.397 368 R HA 0.252 4.584 4.340 -0.013 0.000 0.241 368 R C 0.638 176.872 176.300 -0.109 0.000 0.914 368 R CA 0.365 56.391 56.100 -0.123 0.000 1.071 368 R CB -0.478 29.747 30.300 -0.125 0.000 1.116 368 R HN 0.838 nan 8.270 nan 0.000 0.524 369 T N -0.890 113.630 114.554 -0.057 0.000 2.860 369 T HA 0.444 4.786 4.350 -0.013 0.000 0.299 369 T C 0.131 174.838 174.700 0.012 0.000 1.045 369 T CA -0.527 61.564 62.100 -0.016 0.000 1.071 369 T CB 1.821 70.680 68.868 -0.015 0.000 0.985 369 T HN -0.048 nan 8.240 nan 0.000 0.537 370 V N 2.216 122.175 119.914 0.075 0.000 2.668 370 V HA 0.451 4.563 4.120 -0.013 0.000 0.304 370 V C -1.150 175.040 176.094 0.160 0.000 1.071 370 V CA -0.950 61.439 62.300 0.149 0.000 0.894 370 V CB 2.024 33.994 31.823 0.245 0.000 1.008 370 V HN 0.982 nan 8.190 nan 0.000 0.425 371 D N 2.295 122.806 120.400 0.186 0.000 2.457 371 D HA 0.704 5.336 4.640 -0.013 0.000 0.240 371 D C -0.428 176.060 176.300 0.314 0.000 1.041 371 D CA -0.155 53.987 54.000 0.237 0.000 0.861 371 D CB 2.385 43.300 40.800 0.192 0.000 1.394 371 D HN 0.667 nan 8.370 nan 0.000 0.473 372 S N 0.581 116.388 115.700 0.178 0.000 2.526 372 S HA 0.520 4.982 4.470 -0.013 0.000 0.293 372 S C -1.172 173.302 174.600 -0.209 0.000 1.092 372 S CA -0.861 57.193 58.200 -0.244 0.000 0.980 372 S CB 1.590 64.298 63.200 -0.819 0.000 1.048 372 S HN 0.401 nan 8.310 nan 0.000 0.483 373 Y N 2.090 121.942 120.300 -0.747 0.000 2.328 373 Y HA 0.500 5.044 4.550 -0.011 0.000 0.337 373 Y C -0.750 174.809 175.900 -0.568 0.000 0.966 373 Y CA -0.921 56.521 58.100 -1.096 0.000 1.136 373 Y CB 1.324 38.678 38.460 -1.843 0.000 1.170 373 Y HN 0.834 nan 8.280 nan 0.000 0.470 374 D N 8.556 128.424 120.400 -0.885 0.000 2.380 374 D HA 0.289 4.921 4.640 -0.013 0.000 0.230 374 D C -2.123 173.578 176.300 -0.999 0.000 1.154 374 D CA -2.609 50.985 54.000 -0.677 0.000 0.859 374 D CB 1.854 42.414 40.800 -0.399 0.000 1.045 374 D HN 0.339 nan 8.370 nan 0.000 0.495 375 P HA -0.108 nan 4.420 nan 0.000 0.223 375 P C 1.488 178.627 177.300 -0.269 0.000 1.151 375 P CA 0.497 63.282 63.100 -0.526 0.000 0.787 375 P CB 0.132 31.790 31.700 -0.069 0.000 0.788 376 V N -1.842 117.945 119.914 -0.212 0.000 2.488 376 V HA -0.013 4.100 4.120 -0.013 0.000 0.246 376 V C 2.089 178.105 176.094 -0.130 0.000 1.046 376 V CA 1.531 63.760 62.300 -0.120 0.000 1.053 376 V CB -1.132 30.644 31.823 -0.079 0.000 0.679 376 V HN -0.073 nan 8.190 nan 0.000 0.458 377 K N -0.325 119.961 120.400 -0.189 0.000 2.243 377 K HA -0.050 4.262 4.320 -0.013 0.000 0.201 377 K C 0.789 177.295 176.600 -0.157 0.000 1.051 377 K CA 0.923 57.118 56.287 -0.154 0.000 0.970 377 K CB -0.043 32.364 32.500 -0.155 0.000 0.755 377 K HN 0.651 nan 8.250 nan 0.000 0.465 378 D N 1.115 121.341 120.400 -0.290 0.000 2.718 378 D HA -0.190 4.442 4.640 -0.013 0.000 0.242 378 D C -1.046 175.220 176.300 -0.056 0.000 1.123 378 D CA 0.948 54.849 54.000 -0.166 0.000 0.690 378 D CB -0.925 39.909 40.800 0.057 0.000 1.059 378 D HN 0.433 nan 8.370 nan 0.000 0.429 379 Q N 0.019 119.657 119.800 -0.271 0.000 2.345 379 Q HA 0.531 4.863 4.340 -0.013 0.000 0.275 379 Q C -1.285 174.659 176.000 -0.094 0.000 1.063 379 Q CA -0.926 54.848 55.803 -0.049 0.000 0.819 379 Q CB 0.991 29.704 28.738 -0.041 0.000 1.356 379 Q HN 0.223 nan 8.270 nan 0.000 0.418 380 W N 1.902 123.279 121.300 0.127 0.000 2.496 380 W HA 0.578 5.231 4.660 -0.011 0.000 0.327 380 W C -0.143 176.395 176.519 0.033 0.000 1.086 380 W CA -0.136 57.271 57.345 0.103 0.000 1.222 380 W CB 2.102 31.629 29.460 0.112 0.000 1.304 380 W HN 0.618 nan 8.180 nan 0.000 0.547 381 T N -1.293 113.402 114.554 0.234 0.000 2.883 381 T HA 0.594 4.937 4.350 -0.013 0.000 0.301 381 T C -0.403 174.379 174.700 0.136 0.000 1.158 381 T CA -1.083 61.102 62.100 0.142 0.000 1.007 381 T CB 1.273 70.181 68.868 0.067 0.000 1.186 381 T HN 0.174 nan 8.240 nan 0.000 0.499 382 S N 0.829 116.597 115.700 0.113 0.000 2.580 382 S HA 0.606 5.069 4.470 -0.013 0.000 0.274 382 S C 0.769 175.442 174.600 0.121 0.000 1.329 382 S CA -0.620 57.648 58.200 0.114 0.000 1.036 382 S CB 0.801 64.059 63.200 0.097 0.000 0.919 382 S HN 1.042 nan 8.310 nan 0.000 0.515 383 V N -0.723 119.279 119.914 0.147 0.000 3.284 383 V HA 0.942 5.054 4.120 -0.013 0.000 0.309 383 V C 0.347 176.571 176.094 0.217 0.000 1.190 383 V CA -1.486 60.927 62.300 0.188 0.000 1.038 383 V CB 0.504 32.443 31.823 0.195 0.000 1.198 383 V HN 0.976 nan 8.190 nan 0.000 0.465 384 A N 1.557 124.559 122.820 0.304 0.000 2.565 384 A HA 0.197 4.510 4.320 -0.013 0.000 0.237 384 A C 0.473 178.290 177.584 0.389 0.000 1.053 384 A CA 0.053 52.306 52.037 0.360 0.000 0.755 384 A CB -0.958 18.330 19.000 0.479 0.000 0.980 384 A HN 0.894 nan 8.150 nan 0.000 0.506 385 N N 1.635 120.467 118.700 0.221 0.000 2.454 385 N HA 0.122 4.854 4.740 -0.013 0.000 0.254 385 N C 0.305 175.755 175.510 -0.099 0.000 1.228 385 N CA 0.414 53.502 53.050 0.064 0.000 0.900 385 N CB 0.192 38.690 38.487 0.018 0.000 1.089 385 N HN 0.677 nan 8.380 nan 0.000 0.449 386 M N 1.066 120.353 119.600 -0.521 0.000 2.219 386 M HA -0.004 4.468 4.480 -0.013 0.000 0.307 386 M C 1.832 177.942 176.300 -0.316 0.000 1.116 386 M CA -0.067 54.730 55.300 -0.838 0.000 1.181 386 M CB 0.520 32.565 32.600 -0.924 0.000 1.410 386 M HN 0.499 nan 8.290 nan 0.000 0.454 387 R N 1.340 121.710 120.500 -0.218 0.000 2.080 387 R HA -0.085 4.248 4.340 -0.013 0.000 0.236 387 R C -0.329 175.913 176.300 -0.097 0.000 1.137 387 R CA 1.718 57.772 56.100 -0.077 0.000 0.943 387 R CB 0.003 30.300 30.300 -0.004 0.000 0.846 387 R HN 0.606 nan 8.270 nan 0.000 0.431 388 D N 0.399 120.717 120.400 -0.137 0.000 2.185 388 D HA 0.229 4.862 4.640 -0.013 0.000 0.247 388 D C -0.507 175.709 176.300 -0.140 0.000 1.027 388 D CA -0.497 53.434 54.000 -0.114 0.000 0.861 388 D CB 1.279 42.024 40.800 -0.091 0.000 1.202 388 D HN 0.119 nan 8.370 nan 0.000 0.453 389 R N 1.353 121.788 120.500 -0.107 0.000 2.489 389 R HA 0.347 4.679 4.340 -0.013 0.000 0.287 389 R C 0.449 176.692 176.300 -0.094 0.000 1.053 389 R CA 0.140 56.182 56.100 -0.097 0.000 1.036 389 R CB 0.850 31.102 30.300 -0.079 0.000 0.966 389 R HN 0.258 nan 8.270 nan 0.000 0.432 390 R N 1.499 121.954 120.500 -0.076 0.000 2.508 390 R HA 0.232 4.565 4.340 -0.013 0.000 0.283 390 R C -1.707 174.586 176.300 -0.012 0.000 1.120 390 R CA -0.213 55.853 56.100 -0.056 0.000 0.958 390 R CB 1.893 32.136 30.300 -0.094 0.000 1.215 390 R HN 0.630 nan 8.270 nan 0.000 0.427 391 S N 1.137 116.853 115.700 0.027 0.000 2.569 391 S HA 0.408 4.870 4.470 -0.013 0.000 0.280 391 S C -0.288 174.349 174.600 0.062 0.000 1.111 391 S CA 0.567 58.794 58.200 0.045 0.000 0.887 391 S CB 1.661 64.890 63.200 0.049 0.000 1.095 391 S HN 1.057 nan 8.310 nan 0.000 0.476 392 T N 0.274 114.847 114.554 0.032 0.000 4.543 392 T HA -0.221 4.121 4.350 -0.013 0.000 0.313 392 T C 0.090 174.872 174.700 0.136 0.000 1.051 392 T CA 1.643 63.805 62.100 0.102 0.000 2.160 392 T CB -2.937 65.972 68.868 0.068 0.000 1.904 392 T HN 1.250 nan 8.240 nan 0.000 0.924 393 L N -1.215 120.074 121.223 0.109 0.000 2.479 393 L HA 0.903 5.235 4.340 -0.013 0.000 0.248 393 L C 0.913 177.860 176.870 0.127 0.000 1.205 393 L CA -0.536 54.363 54.840 0.097 0.000 0.817 393 L CB 0.424 42.524 42.059 0.067 0.000 1.162 393 L HN 0.300 nan 8.230 nan 0.000 0.486 394 G N -0.854 108.020 108.800 0.123 0.000 2.454 394 G HA2 0.755 4.707 3.960 -0.013 0.000 0.329 394 G HA3 0.755 4.707 3.960 -0.013 0.000 0.329 394 G C -1.476 173.526 174.900 0.169 0.000 1.177 394 G CA -0.344 44.847 45.100 0.152 0.000 0.951 394 G HN 1.030 nan 8.290 nan 0.000 0.485 395 A N -0.616 122.319 122.820 0.193 0.000 2.475 395 A HA 1.011 5.323 4.320 -0.013 0.000 0.301 395 A C -0.389 177.327 177.584 0.220 0.000 1.059 395 A CA -0.098 52.070 52.037 0.218 0.000 0.710 395 A CB 1.833 20.966 19.000 0.223 0.000 1.288 395 A HN 2.279 nan 8.150 nan 0.000 0.408 396 A N 0.415 123.376 122.820 0.235 0.000 2.604 396 A HA 0.676 4.989 4.320 -0.013 0.000 0.295 396 A C -1.330 176.392 177.584 0.229 0.000 1.067 396 A CA -0.424 51.742 52.037 0.215 0.000 0.683 396 A CB 1.033 20.150 19.000 0.195 0.000 1.281 396 A HN 1.473 nan 8.150 nan 0.000 0.407 397 V N 1.523 121.548 119.914 0.185 0.000 2.407 397 V HA 0.602 4.715 4.120 -0.013 0.000 0.278 397 V C -0.500 175.700 176.094 0.176 0.000 1.037 397 V CA -0.282 62.118 62.300 0.167 0.000 0.900 397 V CB 0.953 32.837 31.823 0.103 0.000 0.983 397 V HN 0.859 nan 8.190 nan 0.000 0.459 398 L N 5.216 126.585 121.223 0.244 0.000 2.410 398 L HA 0.623 4.955 4.340 -0.013 0.000 0.270 398 L C 0.255 177.249 176.870 0.207 0.000 0.983 398 L CA 0.019 54.965 54.840 0.176 0.000 0.822 398 L CB 1.745 43.827 42.059 0.039 0.000 1.285 398 L HN 0.642 nan 8.230 nan 0.000 0.409 399 N N 4.212 122.983 118.700 0.118 0.000 2.716 399 N HA -0.227 4.505 4.740 -0.013 0.000 0.250 399 N C 0.934 176.488 175.510 0.074 0.000 1.033 399 N CA 1.391 54.495 53.050 0.090 0.000 0.727 399 N CB -1.152 37.395 38.487 0.101 0.000 0.950 399 N HN 1.349 nan 8.380 nan 0.000 0.541 400 G N -1.735 107.097 108.800 0.054 0.000 2.159 400 G HA2 -0.304 3.648 3.960 -0.013 0.000 0.256 400 G HA3 -0.304 3.648 3.960 -0.013 0.000 0.256 400 G C -0.084 174.790 174.900 -0.044 0.000 0.977 400 G CA 0.542 45.642 45.100 0.001 0.000 0.652 400 G HN 0.433 nan 8.290 nan 0.000 0.531 401 L N -0.097 121.121 121.223 -0.010 0.000 2.362 401 L HA 0.738 5.070 4.340 -0.013 0.000 0.271 401 L C -0.168 176.624 176.870 -0.131 0.000 1.002 401 L CA -1.398 53.350 54.840 -0.153 0.000 0.818 401 L CB 1.868 43.802 42.059 -0.209 0.000 1.298 401 L HN 0.082 nan 8.230 nan 0.000 0.420 402 L N 2.926 123.979 121.223 -0.283 0.000 2.255 402 L HA 0.413 4.745 4.340 -0.013 0.000 0.289 402 L C -1.153 175.614 176.870 -0.172 0.000 1.046 402 L CA 0.021 54.768 54.840 -0.155 0.000 0.816 402 L CB 0.220 42.116 42.059 -0.272 0.000 1.197 402 L HN 0.257 nan 8.230 nan 0.000 0.427 403 Y N 3.955 124.273 120.300 0.029 0.000 2.313 403 Y HA 0.661 5.203 4.550 -0.013 0.000 0.332 403 Y C 0.574 176.578 175.900 0.174 0.000 1.071 403 Y CA -0.419 57.731 58.100 0.082 0.000 1.169 403 Y CB 1.607 40.083 38.460 0.026 0.000 1.192 403 Y HN 0.768 nan 8.280 nan 0.000 0.487 404 A N 3.680 126.703 122.820 0.337 0.000 2.273 404 A HA 0.693 5.005 4.320 -0.013 0.000 0.315 404 A C -1.267 176.396 177.584 0.132 0.000 1.256 404 A CA -0.614 51.549 52.037 0.210 0.000 0.851 404 A CB 0.272 19.316 19.000 0.074 0.000 1.172 404 A HN 0.533 nan 8.150 nan 0.000 0.508 405 V N 3.176 123.161 119.914 0.118 0.000 2.409 405 V HA 0.718 4.830 4.120 -0.013 0.000 0.291 405 V C 1.015 177.109 176.094 -0.000 0.000 1.020 405 V CA 0.650 62.986 62.300 0.061 0.000 0.848 405 V CB 0.401 32.286 31.823 0.104 0.000 0.990 405 V HN 1.962 nan 8.190 nan 0.000 0.430 406 G N 3.967 112.732 108.800 -0.057 0.000 2.552 406 G HA2 0.325 4.277 3.960 -0.013 0.000 0.265 406 G HA3 0.325 4.277 3.960 -0.013 0.000 0.265 406 G C 0.562 175.463 174.900 0.002 0.000 1.234 406 G CA -0.031 45.037 45.100 -0.053 0.000 0.944 406 G HN 2.470 nan 8.290 nan 0.000 0.568 407 G N -2.507 106.318 108.800 0.042 0.000 2.428 407 G HA2 0.530 4.483 3.960 -0.013 0.000 0.202 407 G HA3 0.530 4.483 3.960 -0.013 0.000 0.202 407 G C -0.624 174.383 174.900 0.179 0.000 1.247 407 G CA 0.328 45.484 45.100 0.094 0.000 1.020 407 G HN 2.303 nan 8.290 nan 0.000 0.529 408 F N 1.228 121.158 119.950 -0.032 0.000 2.619 408 F HA 0.631 5.150 4.527 -0.014 0.000 0.308 408 F C -0.359 175.414 175.800 -0.045 0.000 1.097 408 F CA -0.389 57.589 58.000 -0.037 0.000 0.953 408 F CB 2.210 41.177 39.000 -0.055 0.000 1.287 408 F HN 0.635 nan 8.300 nan 0.000 0.446 409 D N 1.148 121.152 120.400 -0.659 0.000 2.563 409 D HA 0.351 4.983 4.640 -0.013 0.000 0.237 409 D C 1.190 177.107 176.300 -0.638 0.000 1.282 409 D CA 0.428 54.140 54.000 -0.480 0.000 0.816 409 D CB 0.479 41.120 40.800 -0.265 0.000 1.066 409 D HN 1.035 nan 8.370 nan 0.000 0.501 410 G N -0.634 107.370 108.800 -1.327 0.000 2.213 410 G HA2 -0.307 3.645 3.960 -0.013 0.000 0.236 410 G HA3 -0.307 3.645 3.960 -0.013 0.000 0.236 410 G C 1.145 175.705 174.900 -0.567 0.000 0.991 410 G CA 0.402 45.040 45.100 -0.769 0.000 0.629 410 G HN 0.364 nan 8.290 nan 0.000 0.517 411 S N -1.065 114.273 115.700 -0.603 0.000 2.931 411 S HA 0.423 4.886 4.470 -0.013 0.000 0.251 411 S C 0.719 175.261 174.600 -0.095 0.000 1.078 411 S CA 1.563 59.629 58.200 -0.223 0.000 0.835 411 S CB 0.824 63.933 63.200 -0.152 0.000 0.798 411 S HN 1.552 nan 8.310 nan 0.000 0.495 412 T N -0.448 114.018 114.554 -0.147 0.000 2.896 412 T HA 0.725 5.067 4.350 -0.013 0.000 0.297 412 T C 0.124 174.942 174.700 0.197 0.000 1.108 412 T CA -0.454 61.693 62.100 0.078 0.000 1.004 412 T CB 1.432 70.317 68.868 0.027 0.000 1.159 412 T HN 0.192 nan 8.240 nan 0.000 0.499 413 G N 0.330 109.318 108.800 0.314 0.000 2.634 413 G HA2 0.595 4.547 3.960 -0.013 0.000 0.255 413 G HA3 0.595 4.547 3.960 -0.013 0.000 0.255 413 G C -0.895 174.071 174.900 0.110 0.000 1.205 413 G CA -0.935 44.333 45.100 0.279 0.000 0.884 413 G HN 0.846 nan 8.290 nan 0.000 0.549 414 L N -0.031 121.233 121.223 0.069 0.000 2.408 414 L HA 0.305 4.637 4.340 -0.013 0.000 0.268 414 L C 0.927 177.771 176.870 -0.044 0.000 0.986 414 L CA -0.723 54.121 54.840 0.006 0.000 0.820 414 L CB 2.536 44.593 42.059 -0.004 0.000 1.303 414 L HN 0.702 nan 8.230 nan 0.000 0.411 415 S N -1.249 114.409 115.700 -0.069 0.000 2.524 415 S HA 0.057 4.519 4.470 -0.013 0.000 0.215 415 S C 0.695 175.198 174.600 -0.162 0.000 0.986 415 S CA -0.233 57.880 58.200 -0.146 0.000 0.911 415 S CB 0.118 63.240 63.200 -0.131 0.000 0.805 415 S HN 0.640 nan 8.310 nan 0.000 0.501 416 S N 1.192 116.841 115.700 -0.085 0.000 2.576 416 S HA 0.614 5.076 4.470 -0.013 0.000 0.276 416 S C -0.236 174.317 174.600 -0.077 0.000 1.339 416 S CA -0.563 57.603 58.200 -0.057 0.000 1.039 416 S CB 1.065 64.264 63.200 -0.002 0.000 0.902 416 S HN 0.247 nan 8.310 nan 0.000 0.516 417 V N 2.158 122.031 119.914 -0.068 0.000 2.789 417 V HA 0.578 4.690 4.120 -0.013 0.000 0.311 417 V C -0.480 175.598 176.094 -0.027 0.000 1.073 417 V CA -0.749 61.545 62.300 -0.010 0.000 0.921 417 V CB 1.930 33.810 31.823 0.094 0.000 1.009 417 V HN 1.031 nan 8.190 nan 0.000 0.426 418 E N 1.817 122.033 120.200 0.027 0.000 2.317 418 E HA 0.797 5.139 4.350 -0.013 0.000 0.270 418 E C -0.944 175.692 176.600 0.059 0.000 0.885 418 E CA -0.858 55.573 56.400 0.052 0.000 0.760 418 E CB 2.694 32.432 29.700 0.064 0.000 1.227 418 E HN 0.831 nan 8.360 nan 0.000 0.434 419 A N 2.294 124.913 122.820 -0.336 0.000 2.330 419 A HA 0.448 4.761 4.320 -0.013 0.000 0.313 419 A C -1.754 175.241 177.584 -0.983 0.000 1.124 419 A CA -0.533 50.966 52.037 -0.897 0.000 0.774 419 A CB 0.587 18.712 19.000 -1.458 0.000 1.198 419 A HN 0.631 nan 8.150 nan 0.000 0.465 420 Y N 3.228 122.796 120.300 -1.219 0.000 2.320 420 Y HA 0.488 5.031 4.550 -0.012 0.000 0.334 420 Y C -0.131 175.307 175.900 -0.770 0.000 1.055 420 Y CA -0.813 56.434 58.100 -1.422 0.000 1.143 420 Y CB 1.104 38.274 38.460 -2.151 0.000 1.193 420 Y HN 0.653 nan 8.280 nan 0.000 0.477 421 N N 7.141 125.190 118.700 -1.084 0.000 2.501 421 N HA 0.115 4.847 4.740 -0.013 0.000 0.245 421 N C 0.582 175.454 175.510 -1.063 0.000 0.974 421 N CA -0.082 52.538 53.050 -0.717 0.000 0.941 421 N CB 0.716 39.061 38.487 -0.237 0.000 1.122 421 N HN 1.056 nan 8.380 nan 0.000 0.507 422 I N 3.482 123.551 120.570 -0.836 0.000 2.614 422 I HA -0.194 3.968 4.170 -0.013 0.000 0.258 422 I C 1.554 177.525 176.117 -0.244 0.000 1.189 422 I CA 1.105 62.108 61.300 -0.495 0.000 1.462 422 I CB 0.328 38.255 38.000 -0.121 0.000 1.092 422 I HN 0.479 nan 8.210 nan 0.000 0.442 423 K N 0.333 120.601 120.400 -0.220 0.000 2.025 423 K HA -0.115 4.198 4.320 -0.013 0.000 0.207 423 K C 1.949 178.484 176.600 -0.108 0.000 1.049 423 K CA 1.832 58.046 56.287 -0.120 0.000 0.933 423 K CB -0.166 32.276 32.500 -0.097 0.000 0.714 423 K HN 0.404 nan 8.250 nan 0.000 0.438 424 S N 0.301 115.910 115.700 -0.152 0.000 2.535 424 S HA 0.014 4.476 4.470 -0.013 0.000 0.214 424 S C 0.462 175.008 174.600 -0.090 0.000 0.980 424 S CA -0.015 58.126 58.200 -0.098 0.000 0.907 424 S CB -0.090 63.060 63.200 -0.083 0.000 0.790 424 S HN 0.340 nan 8.310 nan 0.000 0.510 425 N N 1.724 120.314 118.700 -0.184 0.000 2.714 425 N HA -0.191 4.542 4.740 -0.013 0.000 0.253 425 N C -1.080 174.455 175.510 0.042 0.000 1.024 425 N CA 0.872 53.898 53.050 -0.040 0.000 0.726 425 N CB -1.547 37.017 38.487 0.129 0.000 0.908 425 N HN 0.811 nan 8.380 nan 0.000 0.542 426 E N -0.500 119.607 120.200 -0.155 0.000 2.314 426 E HA 0.365 4.708 4.350 -0.013 0.000 0.272 426 E C -0.813 175.780 176.600 -0.011 0.000 0.884 426 E CA -0.705 55.728 56.400 0.054 0.000 0.753 426 E CB 0.895 30.652 29.700 0.095 0.000 1.213 426 E HN 0.228 nan 8.360 nan 0.000 0.432 427 W N 3.185 124.590 121.300 0.176 0.000 2.449 427 W HA 0.473 5.126 4.660 -0.012 0.000 0.331 427 W C -0.306 176.291 176.519 0.131 0.000 1.119 427 W CA -0.371 57.014 57.345 0.066 0.000 1.240 427 W CB 0.688 30.188 29.460 0.067 0.000 1.251 427 W HN 0.364 nan 8.180 nan 0.000 0.576 428 F N -0.534 119.576 119.950 0.267 0.000 2.613 428 F HA 0.416 4.936 4.527 -0.012 0.000 0.314 428 F C -0.177 175.752 175.800 0.214 0.000 1.075 428 F CA -1.789 56.330 58.000 0.198 0.000 0.945 428 F CB 0.875 39.940 39.000 0.108 0.000 1.310 428 F HN 0.336 nan 8.300 nan 0.000 0.467 429 H N 1.613 120.897 119.070 0.356 0.000 2.848 429 H HA 0.489 5.037 4.556 -0.013 0.000 0.341 429 H C -1.209 174.295 175.328 0.292 0.000 1.060 429 H CA 0.357 56.548 56.048 0.238 0.000 1.444 429 H CB 1.267 31.146 29.762 0.195 0.000 1.446 429 H HN 0.602 nan 8.280 nan 0.000 0.583 430 V N 3.418 123.140 119.914 -0.320 0.000 3.019 430 V HA 0.408 4.520 4.120 -0.013 0.000 0.317 430 V C 0.184 176.091 176.094 -0.312 0.000 1.094 430 V CA -0.597 61.630 62.300 -0.122 0.000 1.000 430 V CB 1.554 33.377 31.823 -0.001 0.000 1.060 430 V HN 1.033 nan 8.190 nan 0.000 0.443 431 A N 4.337 127.214 122.820 0.096 0.000 2.565 431 A HA 0.392 4.705 4.320 -0.013 0.000 0.237 431 A C -2.171 175.570 177.584 0.262 0.000 1.053 431 A CA -0.401 51.772 52.037 0.227 0.000 0.755 431 A CB -0.511 18.718 19.000 0.382 0.000 0.980 431 A HN 0.586 nan 8.150 nan 0.000 0.506 432 P HA 0.197 nan 4.420 nan 0.000 0.277 432 P C -0.114 177.096 177.300 -0.150 0.000 1.240 432 P CA -0.162 62.936 63.100 -0.004 0.000 0.798 432 P CB 0.551 32.264 31.700 0.021 0.000 0.979 433 M N 2.050 121.264 119.600 -0.643 0.000 2.207 433 M HA 0.034 4.506 4.480 -0.013 0.000 0.311 433 M C 1.928 178.033 176.300 -0.327 0.000 1.127 433 M CA 0.162 54.973 55.300 -0.815 0.000 1.181 433 M CB -0.110 31.917 32.600 -0.956 0.000 1.409 433 M HN 0.323 nan 8.290 nan 0.000 0.461 434 N N 0.286 118.806 118.700 -0.301 0.000 2.120 434 N HA -0.056 4.676 4.740 -0.013 0.000 0.188 434 N C 0.051 175.509 175.510 -0.086 0.000 1.024 434 N CA 1.195 54.142 53.050 -0.172 0.000 0.852 434 N CB 0.073 38.354 38.487 -0.342 0.000 1.003 434 N HN 0.579 nan 8.380 nan 0.000 0.424 435 T N 1.368 115.841 114.554 -0.135 0.000 2.823 435 T HA 0.329 4.671 4.350 -0.013 0.000 0.279 435 T C 0.032 174.667 174.700 -0.107 0.000 0.998 435 T CA -0.592 61.478 62.100 -0.050 0.000 0.994 435 T CB 1.904 70.790 68.868 0.031 0.000 0.960 435 T HN -0.003 nan 8.240 nan 0.000 0.448 436 R N 2.647 123.108 120.500 -0.064 0.000 2.351 436 R HA 0.318 4.650 4.340 -0.013 0.000 0.318 436 R C 0.021 176.294 176.300 -0.044 0.000 1.055 436 R CA 0.053 56.119 56.100 -0.056 0.000 0.968 436 R CB 0.454 30.745 30.300 -0.014 0.000 0.974 436 R HN 0.352 nan 8.270 nan 0.000 0.439 437 R N 1.753 122.222 120.500 -0.051 0.000 2.388 437 R HA 0.250 4.583 4.340 -0.013 0.000 0.314 437 R C -0.689 175.626 176.300 0.026 0.000 0.959 437 R CA -0.393 55.693 56.100 -0.023 0.000 0.851 437 R CB 1.951 32.215 30.300 -0.060 0.000 1.168 437 R HN 0.579 nan 8.270 nan 0.000 0.472 438 S N 0.616 116.358 115.700 0.071 0.000 2.672 438 S HA 0.210 4.672 4.470 -0.013 0.000 0.276 438 S C 0.320 174.977 174.600 0.095 0.000 1.207 438 S CA -0.807 57.446 58.200 0.089 0.000 1.002 438 S CB 1.572 64.804 63.200 0.054 0.000 0.998 438 S HN 0.641 nan 8.310 nan 0.000 0.542 439 S N -0.449 115.322 115.700 0.119 0.000 3.559 439 S HA -0.129 4.334 4.470 -0.013 0.000 0.369 439 S C -0.199 174.467 174.600 0.110 0.000 0.987 439 S CA 0.465 58.765 58.200 0.168 0.000 1.187 439 S CB -1.544 61.762 63.200 0.178 0.000 0.914 439 S HN 0.737 nan 8.310 nan 0.000 0.480 440 V N 0.880 120.852 119.914 0.097 0.000 2.644 440 V HA 0.779 4.891 4.120 -0.013 0.000 0.295 440 V C 0.813 176.967 176.094 0.100 0.000 1.053 440 V CA 0.386 62.730 62.300 0.074 0.000 0.987 440 V CB 1.656 33.505 31.823 0.043 0.000 1.006 440 V HN 0.563 nan 8.190 nan 0.000 0.472 441 G N 4.308 113.170 108.800 0.104 0.000 2.420 441 G HA2 0.636 4.588 3.960 -0.013 0.000 0.331 441 G HA3 0.636 4.588 3.960 -0.013 0.000 0.331 441 G C -1.469 173.530 174.900 0.166 0.000 1.168 441 G CA -0.466 44.714 45.100 0.134 0.000 0.936 441 G HN 0.798 nan 8.290 nan 0.000 0.479 442 V N 0.073 120.100 119.914 0.189 0.000 2.876 442 V HA 0.967 5.079 4.120 -0.013 0.000 0.312 442 V C 0.452 176.685 176.094 0.232 0.000 1.085 442 V CA 0.011 62.445 62.300 0.223 0.000 0.945 442 V CB 2.161 34.112 31.823 0.212 0.000 1.017 442 V HN 1.250 nan 8.190 nan 0.000 0.428 443 G N 1.665 110.625 108.800 0.265 0.000 2.677 443 G HA2 0.624 4.576 3.960 -0.013 0.000 0.291 443 G HA3 0.624 4.576 3.960 -0.013 0.000 0.291 443 G C -2.077 172.996 174.900 0.290 0.000 1.435 443 G CA -0.488 44.761 45.100 0.249 0.000 0.826 443 G HN 0.541 nan 8.290 nan 0.000 0.491 444 V N 0.427 120.483 119.914 0.236 0.000 2.448 444 V HA 0.644 4.757 4.120 -0.013 0.000 0.295 444 V C -0.383 175.844 176.094 0.223 0.000 1.025 444 V CA -0.592 61.838 62.300 0.216 0.000 0.859 444 V CB 1.453 33.356 31.823 0.134 0.000 0.988 444 V HN 0.606 nan 8.190 nan 0.000 0.431 445 V N 3.001 123.091 119.914 0.293 0.000 2.588 445 V HA 0.681 4.794 4.120 -0.013 0.000 0.304 445 V C 0.823 177.026 176.094 0.180 0.000 1.042 445 V CA -0.101 62.324 62.300 0.208 0.000 0.877 445 V CB 1.454 33.378 31.823 0.168 0.000 0.996 445 V HN 1.135 nan 8.190 nan 0.000 0.425 446 G N 3.290 112.152 108.800 0.104 0.000 2.412 446 G HA2 0.099 4.051 3.960 -0.013 0.000 0.297 446 G HA3 0.099 4.051 3.960 -0.013 0.000 0.297 446 G C 1.217 176.143 174.900 0.043 0.000 0.965 446 G CA 0.955 46.095 45.100 0.066 0.000 1.134 446 G HN 2.424 nan 8.290 nan 0.000 0.511 447 G N -2.106 106.713 108.800 0.031 0.000 2.176 447 G HA2 -0.195 3.758 3.960 -0.013 0.000 0.253 447 G HA3 -0.195 3.758 3.960 -0.013 0.000 0.253 447 G C 0.292 175.149 174.900 -0.072 0.000 0.979 447 G CA 0.637 45.729 45.100 -0.014 0.000 0.641 447 G HN 1.414 nan 8.290 nan 0.000 0.530 448 L N -0.258 120.927 121.223 -0.063 0.000 2.370 448 L HA 0.812 5.144 4.340 -0.013 0.000 0.266 448 L C -0.261 176.461 176.870 -0.247 0.000 1.002 448 L CA -1.339 53.362 54.840 -0.233 0.000 0.818 448 L CB 2.011 43.876 42.059 -0.323 0.000 1.325 448 L HN 0.122 nan 8.230 nan 0.000 0.418 449 L N 1.885 122.877 121.223 -0.384 0.000 2.296 449 L HA 0.519 4.851 4.340 -0.013 0.000 0.286 449 L C -1.439 175.254 176.870 -0.295 0.000 1.023 449 L CA 0.125 54.824 54.840 -0.236 0.000 0.812 449 L CB 0.962 42.854 42.059 -0.278 0.000 1.223 449 L HN 0.278 nan 8.230 nan 0.000 0.421 450 Y N 3.853 124.222 120.300 0.116 0.000 2.352 450 Y HA 0.732 5.274 4.550 -0.013 0.000 0.339 450 Y C 0.256 176.310 175.900 0.257 0.000 0.992 450 Y CA -0.535 57.672 58.100 0.178 0.000 1.100 450 Y CB 2.031 40.548 38.460 0.095 0.000 1.192 450 Y HN 0.754 nan 8.280 nan 0.000 0.458 451 A N 3.380 126.457 122.820 0.428 0.000 2.273 451 A HA 0.715 5.027 4.320 -0.013 0.000 0.315 451 A C -1.334 176.366 177.584 0.193 0.000 1.256 451 A CA -0.633 51.550 52.037 0.244 0.000 0.851 451 A CB 0.329 19.345 19.000 0.026 0.000 1.172 451 A HN 0.528 nan 8.150 nan 0.000 0.508 452 V N 3.515 123.530 119.914 0.168 0.000 2.357 452 V HA 0.652 4.765 4.120 -0.013 0.000 0.284 452 V C 1.128 177.254 176.094 0.054 0.000 1.018 452 V CA 0.703 63.085 62.300 0.138 0.000 0.841 452 V CB 0.255 32.191 31.823 0.190 0.000 0.991 452 V HN 1.877 nan 8.190 nan 0.000 0.437 453 G N 4.288 113.094 108.800 0.009 0.000 2.574 453 G HA2 0.259 4.211 3.960 -0.013 0.000 0.286 453 G HA3 0.259 4.211 3.960 -0.013 0.000 0.286 453 G C 0.644 175.535 174.900 -0.016 0.000 1.212 453 G CA 0.064 45.144 45.100 -0.033 0.000 0.979 453 G HN 2.439 nan 8.290 nan 0.000 0.557 454 G N -2.653 106.133 108.800 -0.022 0.000 2.466 454 G HA2 0.435 4.387 3.960 -0.013 0.000 0.316 454 G HA3 0.435 4.387 3.960 -0.013 0.000 0.316 454 G C -0.741 174.178 174.900 0.032 0.000 1.270 454 G CA 0.333 45.441 45.100 0.013 0.000 0.982 454 G HN 2.249 nan 8.290 nan 0.000 0.506 455 Y N 1.066 121.315 120.300 -0.085 0.000 2.376 455 Y HA 0.590 5.134 4.550 -0.010 0.000 0.340 455 Y C -0.726 175.129 175.900 -0.075 0.000 0.965 455 Y CA -0.721 57.319 58.100 -0.100 0.000 1.078 455 Y CB 2.198 40.590 38.460 -0.113 0.000 1.193 455 Y HN 0.616 nan 8.280 nan 0.000 0.452 456 D N 5.176 125.300 120.400 -0.460 0.000 2.411 456 D HA 0.150 4.783 4.640 -0.013 0.000 0.225 456 D C 0.682 176.714 176.300 -0.446 0.000 1.156 456 D CA 0.162 53.964 54.000 -0.330 0.000 0.874 456 D CB 1.234 41.878 40.800 -0.259 0.000 1.034 456 D HN 0.502 nan 8.370 nan 0.000 0.502 457 V N 4.288 124.126 119.914 -0.126 0.000 2.287 457 V HA -0.286 3.826 4.120 -0.013 0.000 0.248 457 V C 2.491 178.576 176.094 -0.016 0.000 1.053 457 V CA 2.291 64.613 62.300 0.036 0.000 1.027 457 V CB -0.844 31.078 31.823 0.165 0.000 0.646 457 V HN 0.683 nan 8.190 nan 0.000 0.447 458 A N -0.324 122.480 122.820 -0.027 0.000 1.883 458 A HA -0.207 4.106 4.320 -0.013 0.000 0.217 458 A C 2.367 179.918 177.584 -0.056 0.000 1.186 458 A CA 2.359 54.383 52.037 -0.022 0.000 0.624 458 A CB -0.656 18.335 19.000 -0.015 0.000 0.822 458 A HN 0.536 nan 8.150 nan 0.000 0.444 459 S N -1.275 114.357 115.700 -0.113 0.000 2.562 459 S HA 0.118 4.580 4.470 -0.013 0.000 0.221 459 S C 0.479 174.984 174.600 -0.158 0.000 0.975 459 S CA 0.310 58.436 58.200 -0.124 0.000 0.918 459 S CB -0.131 62.984 63.200 -0.141 0.000 0.772 459 S HN 0.561 nan 8.310 nan 0.000 0.531 460 R N 1.710 122.081 120.500 -0.214 0.000 3.251 460 R HA -0.181 4.151 4.340 -0.013 0.000 0.249 460 R C -0.214 175.909 176.300 -0.294 0.000 0.949 460 R CA 0.655 56.645 56.100 -0.184 0.000 0.645 460 R CB -2.019 28.292 30.300 0.018 0.000 1.065 460 R HN 0.717 nan 8.270 nan 0.000 0.452 461 Q N -1.428 117.980 119.800 -0.653 0.000 2.435 461 Q HA 0.539 4.871 4.340 -0.013 0.000 0.282 461 Q C -0.794 174.903 176.000 -0.505 0.000 1.020 461 Q CA -1.141 54.417 55.803 -0.408 0.000 0.820 461 Q CB 1.678 30.293 28.738 -0.205 0.000 1.436 461 Q HN 0.151 nan 8.270 nan 0.000 0.395 462 C N 1.604 120.798 119.300 -0.177 0.000 2.604 462 C HA 0.523 4.975 4.460 -0.013 0.000 0.396 462 C C 0.168 175.073 174.990 -0.142 0.000 1.282 462 C CA -0.364 58.587 59.018 -0.111 0.000 2.292 462 C CB -0.553 27.120 27.740 -0.112 0.000 2.633 462 C HN 0.625 nan 8.230 nan 0.000 0.620 463 L N 2.264 123.414 121.223 -0.121 0.000 2.346 463 L HA 0.413 4.745 4.340 -0.013 0.000 0.274 463 L C 0.975 177.779 176.870 -0.109 0.000 1.007 463 L CA 0.029 54.806 54.840 -0.105 0.000 0.818 463 L CB 1.866 43.880 42.059 -0.075 0.000 1.284 463 L HN 0.864 nan 8.230 nan 0.000 0.424 464 S N -2.107 113.527 115.700 -0.109 0.000 2.524 464 S HA 0.045 4.507 4.470 -0.013 0.000 0.215 464 S C 0.754 175.281 174.600 -0.121 0.000 0.986 464 S CA -0.042 58.072 58.200 -0.145 0.000 0.911 464 S CB -0.235 62.880 63.200 -0.142 0.000 0.805 464 S HN 0.745 nan 8.310 nan 0.000 0.501 465 T N 0.701 115.230 114.554 -0.041 0.000 2.868 465 T HA 0.656 4.999 4.350 -0.013 0.000 0.292 465 T C -0.234 174.532 174.700 0.111 0.000 1.028 465 T CA -0.560 61.576 62.100 0.060 0.000 1.059 465 T CB 1.272 70.227 68.868 0.144 0.000 0.991 465 T HN 0.099 nan 8.240 nan 0.000 0.531 466 V N 1.409 121.452 119.914 0.215 0.000 2.971 466 V HA 0.597 4.709 4.120 -0.013 0.000 0.309 466 V C -0.510 175.742 176.094 0.264 0.000 1.130 466 V CA -0.961 61.473 62.300 0.223 0.000 0.964 466 V CB 2.126 34.116 31.823 0.278 0.000 1.029 466 V HN 1.058 nan 8.190 nan 0.000 0.427 467 E N 1.167 121.501 120.200 0.223 0.000 2.369 467 E HA 0.708 5.051 4.350 -0.013 0.000 0.270 467 E C -1.412 175.378 176.600 0.316 0.000 0.909 467 E CA -0.633 55.890 56.400 0.205 0.000 0.775 467 E CB 2.585 32.324 29.700 0.066 0.000 1.270 467 E HN 0.915 nan 8.360 nan 0.000 0.445 468 C N 0.917 120.337 119.300 0.200 0.000 2.535 468 C HA 0.614 5.066 4.460 -0.013 0.000 0.319 468 C C -1.306 173.486 174.990 -0.330 0.000 1.171 468 C CA -0.758 58.146 59.018 -0.189 0.000 1.394 468 C CB -0.279 27.251 27.740 -0.350 0.000 1.990 468 C HN 0.851 nan 8.230 nan 0.000 0.466 469 Y N 4.831 124.558 120.300 -0.954 0.000 2.328 469 Y HA 0.536 5.079 4.550 -0.012 0.000 0.337 469 Y C -0.084 175.369 175.900 -0.745 0.000 1.008 469 Y CA -0.201 57.131 58.100 -1.280 0.000 1.129 469 Y CB 0.782 37.948 38.460 -2.157 0.000 1.185 469 Y HN 0.911 nan 8.280 nan 0.000 0.476 470 N N 4.353 122.363 118.700 -1.150 0.000 2.424 470 N HA 0.311 5.044 4.740 -0.013 0.000 0.271 470 N C -0.008 174.819 175.510 -1.138 0.000 0.985 470 N CA 0.328 52.858 53.050 -0.867 0.000 0.921 470 N CB 1.873 40.057 38.487 -0.506 0.000 1.149 470 N HN 0.895 nan 8.380 nan 0.000 0.492 471 A N 2.844 125.226 122.820 -0.729 0.000 2.067 471 A HA -0.007 4.305 4.320 -0.013 0.000 0.217 471 A C 1.733 179.203 177.584 -0.189 0.000 1.156 471 A CA 1.108 52.914 52.037 -0.386 0.000 0.683 471 A CB -0.257 18.750 19.000 0.012 0.000 0.808 471 A HN 0.701 nan 8.150 nan 0.000 0.455 472 T N 0.218 114.652 114.554 -0.199 0.000 2.777 472 T HA -0.108 4.234 4.350 -0.013 0.000 0.266 472 T C 2.052 176.682 174.700 -0.118 0.000 1.040 472 T CA 2.068 64.098 62.100 -0.117 0.000 1.141 472 T CB -0.365 68.439 68.868 -0.105 0.000 0.868 472 T HN 0.765 nan 8.240 nan 0.000 0.444 473 T N -0.900 113.543 114.554 -0.186 0.000 3.044 473 T HA 0.135 4.478 4.350 -0.013 0.000 0.250 473 T C 0.856 175.479 174.700 -0.129 0.000 1.081 473 T CA 0.386 62.403 62.100 -0.139 0.000 1.040 473 T CB -0.389 68.389 68.868 -0.150 0.000 0.962 473 T HN 0.292 nan 8.240 nan 0.000 0.506 474 N N 2.452 121.012 118.700 -0.233 0.000 2.696 474 N HA -0.194 4.539 4.740 -0.013 0.000 0.256 474 N C -0.518 174.996 175.510 0.007 0.000 1.031 474 N CA 1.133 54.137 53.050 -0.078 0.000 0.730 474 N CB -1.388 37.183 38.487 0.140 0.000 0.894 474 N HN 0.975 nan 8.380 nan 0.000 0.544 475 E N -0.649 119.421 120.200 -0.217 0.000 2.366 475 E HA 0.463 4.806 4.350 -0.013 0.000 0.278 475 E C -1.226 175.303 176.600 -0.118 0.000 0.923 475 E CA -0.979 55.403 56.400 -0.030 0.000 0.761 475 E CB 0.699 30.400 29.700 0.001 0.000 1.231 475 E HN 0.218 nan 8.360 nan 0.000 0.443 476 W N 1.953 123.287 121.300 0.057 0.000 2.433 476 W HA 0.449 5.102 4.660 -0.012 0.000 0.315 476 W C -0.148 176.320 176.519 -0.086 0.000 1.087 476 W CA -0.233 57.111 57.345 -0.001 0.000 1.205 476 W CB 2.210 31.656 29.460 -0.023 0.000 1.288 476 W HN 0.563 nan 8.180 nan 0.000 0.504 477 T N 0.006 114.633 114.554 0.122 0.000 2.893 477 T HA 0.492 4.834 4.350 -0.013 0.000 0.293 477 T C -0.980 173.771 174.700 0.086 0.000 1.027 477 T CA -0.819 61.324 62.100 0.072 0.000 0.988 477 T CB 0.880 69.787 68.868 0.064 0.000 1.043 477 T HN 0.196 nan 8.240 nan 0.000 0.461 478 Y N 1.983 122.360 120.300 0.129 0.000 2.397 478 Y HA 0.511 5.053 4.550 -0.013 0.000 0.335 478 Y C 0.932 176.909 175.900 0.128 0.000 1.213 478 Y CA -0.474 57.700 58.100 0.124 0.000 1.391 478 Y CB 0.483 38.998 38.460 0.092 0.000 1.293 478 Y HN 0.786 nan 8.280 nan 0.000 0.557 479 I N -0.336 120.428 120.570 0.323 0.000 3.654 479 I HA 0.898 5.060 4.170 -0.013 0.000 0.278 479 I C -0.156 176.132 176.117 0.284 0.000 1.193 479 I CA -1.868 59.593 61.300 0.269 0.000 1.087 479 I CB 0.613 38.757 38.000 0.240 0.000 1.372 479 I HN 0.513 nan 8.210 nan 0.000 0.507 480 A N 1.021 124.038 122.820 0.329 0.000 2.584 480 A HA 0.114 4.426 4.320 -0.013 0.000 0.239 480 A C 0.150 177.987 177.584 0.422 0.000 1.043 480 A CA 0.097 52.362 52.037 0.381 0.000 0.756 480 A CB -0.701 18.600 19.000 0.502 0.000 0.963 480 A HN 0.723 nan 8.150 nan 0.000 0.511 481 E N 2.179 122.507 120.200 0.212 0.000 2.374 481 E HA 0.295 4.637 4.350 -0.013 0.000 0.260 481 E C -0.023 176.443 176.600 -0.223 0.000 1.101 481 E CA -0.332 56.084 56.400 0.026 0.000 0.907 481 E CB 0.508 30.183 29.700 -0.040 0.000 1.014 481 E HN 0.708 nan 8.360 nan 0.000 0.427 482 M N 1.340 120.580 119.600 -0.600 0.000 2.207 482 M HA -0.073 4.400 4.480 -0.013 0.000 0.311 482 M C 1.660 177.725 176.300 -0.392 0.000 1.127 482 M CA 0.233 54.977 55.300 -0.926 0.000 1.181 482 M CB 0.573 32.634 32.600 -0.899 0.000 1.409 482 M HN 0.699 nan 8.290 nan 0.000 0.461 483 S N -0.638 114.887 115.700 -0.290 0.000 2.440 483 S HA -0.067 4.396 4.470 -0.013 0.000 0.238 483 S C 0.722 175.246 174.600 -0.128 0.000 1.010 483 S CA 1.266 59.388 58.200 -0.131 0.000 0.972 483 S CB -0.180 62.980 63.200 -0.066 0.000 0.774 483 S HN 0.833 nan 8.310 nan 0.000 0.501 484 T N 0.234 114.683 114.554 -0.175 0.000 2.802 484 T HA 0.432 4.774 4.350 -0.013 0.000 0.311 484 T C -1.702 172.901 174.700 -0.161 0.000 1.405 484 T CA -0.945 61.073 62.100 -0.137 0.000 1.016 484 T CB 1.347 70.152 68.868 -0.105 0.000 1.352 484 T HN 0.301 nan 8.240 nan 0.000 0.498 485 R N 2.094 122.517 120.500 -0.128 0.000 2.347 485 R HA 0.553 4.886 4.340 -0.013 0.000 0.304 485 R C -0.163 176.052 176.300 -0.141 0.000 1.072 485 R CA -0.167 55.853 56.100 -0.133 0.000 0.980 485 R CB 0.510 30.742 30.300 -0.113 0.000 0.986 485 R HN 0.327 nan 8.270 nan 0.000 0.448 486 R N 1.494 121.902 120.500 -0.153 0.000 2.507 486 R HA 0.181 4.514 4.340 -0.013 0.000 0.298 486 R C -0.885 175.319 176.300 -0.159 0.000 1.087 486 R CA -0.428 55.581 56.100 -0.153 0.000 0.917 486 R CB 2.069 32.293 30.300 -0.126 0.000 1.173 486 R HN 0.461 nan 8.270 nan 0.000 0.472 487 S N 0.890 116.428 115.700 -0.269 0.000 2.562 487 S HA 0.451 4.914 4.470 -0.013 0.000 0.275 487 S C 1.145 175.667 174.600 -0.129 0.000 1.281 487 S CA 0.732 58.794 58.200 -0.230 0.000 1.045 487 S CB 1.063 64.039 63.200 -0.373 0.000 0.962 487 S HN 0.901 nan 8.310 nan 0.000 0.503 488 G N 2.311 111.105 108.800 -0.010 0.000 2.198 488 G HA2 -0.113 3.840 3.960 -0.013 0.000 0.260 488 G HA3 -0.113 3.840 3.960 -0.013 0.000 0.260 488 G C 0.232 175.118 174.900 -0.024 0.000 1.025 488 G CA 0.087 45.183 45.100 -0.007 0.000 0.769 488 G HN 1.334 nan 8.290 nan 0.000 0.507 489 A N 0.036 122.851 122.820 -0.009 0.000 2.440 489 A HA 0.683 4.996 4.320 -0.013 0.000 0.251 489 A C 1.186 178.793 177.584 0.039 0.000 1.089 489 A CA 0.693 52.734 52.037 0.007 0.000 0.779 489 A CB 0.586 19.591 19.000 0.007 0.000 1.022 489 A HN 1.812 nan 8.150 nan 0.000 0.492 490 G N 0.730 109.560 108.800 0.049 0.000 2.378 490 G HA2 0.481 4.433 3.960 -0.013 0.000 0.255 490 G HA3 0.481 4.433 3.960 -0.013 0.000 0.255 490 G C -0.505 174.484 174.900 0.149 0.000 1.270 490 G CA -0.121 45.035 45.100 0.092 0.000 0.876 490 G HN 0.804 nan 8.290 nan 0.000 0.521 491 V N 1.957 121.973 119.914 0.170 0.000 2.487 491 V HA 0.874 4.986 4.120 -0.013 0.000 0.298 491 V C 0.614 176.842 176.094 0.223 0.000 1.028 491 V CA -0.062 62.365 62.300 0.212 0.000 0.860 491 V CB 1.467 33.412 31.823 0.203 0.000 0.991 491 V HN 1.119 nan 8.190 nan 0.000 0.427 492 G N 2.739 111.696 108.800 0.261 0.000 2.695 492 G HA2 0.710 4.663 3.960 -0.013 0.000 0.290 492 G HA3 0.710 4.663 3.960 -0.013 0.000 0.290 492 G C -1.883 173.192 174.900 0.291 0.000 1.410 492 G CA -0.590 44.659 45.100 0.249 0.000 0.844 492 G HN 0.522 nan 8.290 nan 0.000 0.478 493 V N 0.352 120.413 119.914 0.245 0.000 2.604 493 V HA 0.772 4.884 4.120 -0.013 0.000 0.305 493 V C -0.979 175.249 176.094 0.223 0.000 1.043 493 V CA -0.724 61.721 62.300 0.241 0.000 0.888 493 V CB 1.627 33.554 31.823 0.173 0.000 0.995 493 V HN 0.769 nan 8.190 nan 0.000 0.429 494 L N 4.767 126.151 121.223 0.270 0.000 2.562 494 L HA 0.619 4.951 4.340 -0.013 0.000 0.266 494 L C -0.201 176.784 176.870 0.192 0.000 0.949 494 L CA 0.018 54.980 54.840 0.203 0.000 0.879 494 L CB 1.813 43.965 42.059 0.155 0.000 1.278 494 L HN 0.660 nan 8.230 nan 0.000 0.404 495 N N 4.363 123.128 118.700 0.108 0.000 2.725 495 N HA -0.236 4.497 4.740 -0.013 0.000 0.251 495 N C -0.086 175.455 175.510 0.051 0.000 1.031 495 N CA 1.137 54.228 53.050 0.069 0.000 0.720 495 N CB -1.068 37.456 38.487 0.061 0.000 0.930 495 N HN 0.817 nan 8.380 nan 0.000 0.543 496 N N -2.034 116.698 118.700 0.052 0.000 2.741 496 N HA -0.219 4.514 4.740 -0.013 0.000 0.250 496 N C -0.636 174.855 175.510 -0.033 0.000 1.115 496 N CA 1.073 54.135 53.050 0.019 0.000 0.724 496 N CB -1.128 37.360 38.487 0.002 0.000 1.090 496 N HN 0.573 nan 8.380 nan 0.000 0.558 497 L N 0.321 121.534 121.223 -0.016 0.000 2.346 497 L HA 0.562 4.894 4.340 -0.013 0.000 0.274 497 L C 0.152 176.958 176.870 -0.107 0.000 1.007 497 L CA -0.985 53.766 54.840 -0.148 0.000 0.818 497 L CB 1.878 43.792 42.059 -0.242 0.000 1.284 497 L HN -0.032 nan 8.230 nan 0.000 0.424 498 L N 2.853 123.946 121.223 -0.217 0.000 2.257 498 L HA 0.428 4.761 4.340 -0.013 0.000 0.290 498 L C -1.166 175.637 176.870 -0.111 0.000 1.044 498 L CA 0.225 55.004 54.840 -0.102 0.000 0.810 498 L CB 0.312 42.234 42.059 -0.228 0.000 1.193 498 L HN 0.273 nan 8.230 nan 0.000 0.425 499 Y N 3.984 124.361 120.300 0.128 0.000 2.323 499 Y HA 0.660 5.202 4.550 -0.013 0.000 0.331 499 Y C 0.438 176.484 175.900 0.243 0.000 1.092 499 Y CA -0.371 57.844 58.100 0.191 0.000 1.150 499 Y CB 1.756 40.308 38.460 0.153 0.000 1.200 499 Y HN 0.708 nan 8.280 nan 0.000 0.472 500 A N 3.520 126.589 122.820 0.416 0.000 2.285 500 A HA 0.637 4.949 4.320 -0.013 0.000 0.310 500 A C -0.955 176.743 177.584 0.190 0.000 1.266 500 A CA -0.697 51.499 52.037 0.265 0.000 0.832 500 A CB 0.016 19.114 19.000 0.164 0.000 1.163 500 A HN 0.678 nan 8.150 nan 0.000 0.499 501 V N 2.049 122.055 119.914 0.154 0.000 2.398 501 V HA 0.875 4.988 4.120 -0.013 0.000 0.286 501 V C 0.719 176.808 176.094 -0.007 0.000 1.026 501 V CA 0.499 62.846 62.300 0.078 0.000 0.868 501 V CB 0.274 32.154 31.823 0.095 0.000 0.982 501 V HN 2.554 nan 8.190 nan 0.000 0.443 502 G N 3.677 112.443 108.800 -0.057 0.000 2.583 502 G HA2 0.263 4.215 3.960 -0.013 0.000 0.292 502 G HA3 0.263 4.215 3.960 -0.013 0.000 0.292 502 G C 1.228 176.102 174.900 -0.044 0.000 1.203 502 G CA 0.661 45.716 45.100 -0.075 0.000 0.987 502 G HN 3.097 nan 8.290 nan 0.000 0.554 503 G N -1.415 107.369 108.800 -0.026 0.000 2.615 503 G HA2 0.501 4.454 3.960 -0.013 0.000 0.218 503 G HA3 0.501 4.454 3.960 -0.013 0.000 0.218 503 G C -0.225 174.721 174.900 0.076 0.000 1.339 503 G CA 1.271 46.377 45.100 0.010 0.000 0.884 503 G HN 3.158 nan 8.290 nan 0.000 0.559 504 H N -1.650 117.383 119.070 -0.062 0.000 3.014 504 H HA 0.747 5.298 4.556 -0.009 0.000 0.337 504 H C -1.622 173.689 175.328 -0.029 0.000 1.320 504 H CA -0.267 55.750 56.048 -0.053 0.000 1.128 504 H CB 2.302 32.028 29.762 -0.060 0.000 1.862 504 H HN 0.662 nan 8.280 nan 0.000 0.536 505 D N 1.253 121.645 120.400 -0.013 0.000 2.358 505 D HA 0.427 5.059 4.640 -0.013 0.000 0.253 505 D C 0.798 177.151 176.300 0.088 0.000 1.288 505 D CA 1.148 55.124 54.000 -0.040 0.000 0.950 505 D CB 0.691 41.463 40.800 -0.047 0.000 1.197 505 D HN 1.191 nan 8.370 nan 0.000 0.550 506 G N 4.731 113.642 108.800 0.185 0.000 2.598 506 G HA2 -0.235 3.718 3.960 -0.013 0.000 0.244 506 G HA3 -0.235 3.718 3.960 -0.013 0.000 0.244 506 G C -1.592 173.411 174.900 0.172 0.000 1.302 506 G CA -0.064 45.139 45.100 0.172 0.000 0.903 506 G HN 0.423 nan 8.290 nan 0.000 0.575 507 P HA 0.312 nan 4.420 nan 0.000 0.227 507 P C 1.306 178.581 177.300 -0.042 0.000 1.161 507 P CA 1.927 65.006 63.100 -0.034 0.000 0.788 507 P CB -0.362 31.319 31.700 -0.032 0.000 0.822 508 L N 1.423 122.644 121.223 -0.003 0.000 2.367 508 L HA 0.422 4.754 4.340 -0.013 0.000 0.275 508 L C 0.465 177.341 176.870 0.011 0.000 1.129 508 L CA -0.500 54.335 54.840 -0.009 0.000 0.839 508 L CB -0.050 nan 42.059 nan 0.000 1.133 508 L HN -0.238 nan 8.230 nan 0.000 0.453 509 V N 3.772 123.674 119.914 -0.019 0.000 2.472 509 V HA 0.554 4.666 4.120 -0.013 0.000 0.290 509 V C 0.599 176.675 176.094 -0.029 0.000 1.037 509 V CA -0.824 61.466 62.300 -0.016 0.000 0.908 509 V CB 1.322 33.108 31.823 -0.062 0.000 0.985 509 V HN 1.025 nan 8.190 nan 0.000 0.454 510 R N 2.794 123.278 120.500 -0.026 0.000 2.500 510 R HA 0.384 4.716 4.340 -0.013 0.000 0.275 510 R C 0.652 176.898 176.300 -0.091 0.000 1.051 510 R CA -0.594 55.475 56.100 -0.053 0.000 1.088 510 R CB 0.993 31.264 30.300 -0.049 0.000 1.063 510 R HN 0.826 nan 8.270 nan 0.000 0.511 511 K N -0.838 119.497 120.400 -0.109 0.000 2.374 511 K HA 0.110 4.422 4.320 -0.013 0.000 0.202 511 K C 0.201 176.692 176.600 -0.183 0.000 1.040 511 K CA -0.231 55.952 56.287 -0.173 0.000 1.085 511 K CB 0.754 33.152 32.500 -0.169 0.000 0.873 511 K HN 0.465 nan 8.250 nan 0.000 0.539 512 S N 0.661 116.295 115.700 -0.110 0.000 2.593 512 S HA 0.380 4.843 4.470 -0.013 0.000 0.269 512 S C 0.149 174.715 174.600 -0.056 0.000 1.334 512 S CA -0.637 57.521 58.200 -0.070 0.000 1.015 512 S CB 1.339 64.514 63.200 -0.041 0.000 0.912 512 S HN 0.044 nan 8.310 nan 0.000 0.541 513 V N 2.525 122.443 119.914 0.008 0.000 2.760 513 V HA 0.610 4.722 4.120 -0.013 0.000 0.309 513 V C -0.440 175.729 176.094 0.126 0.000 1.077 513 V CA -0.756 61.594 62.300 0.084 0.000 0.910 513 V CB 1.564 33.482 31.823 0.158 0.000 1.008 513 V HN 1.100 nan 8.190 nan 0.000 0.424 514 E N 3.055 123.357 120.200 0.171 0.000 2.369 514 E HA 0.837 5.179 4.350 -0.013 0.000 0.270 514 E C -1.838 174.968 176.600 0.345 0.000 0.909 514 E CA -0.947 55.594 56.400 0.234 0.000 0.775 514 E CB 3.021 32.838 29.700 0.195 0.000 1.270 514 E HN 0.409 nan 8.360 nan 0.000 0.445 515 V N 2.215 122.286 119.914 0.261 0.000 2.709 515 V HA 0.453 4.565 4.120 -0.013 0.000 0.308 515 V C -1.959 174.025 176.094 -0.185 0.000 1.062 515 V CA -0.632 61.599 62.300 -0.115 0.000 0.901 515 V CB 1.607 33.120 31.823 -0.516 0.000 1.003 515 V HN 0.754 nan 8.190 nan 0.000 0.425 516 Y N 4.874 124.704 120.300 -0.783 0.000 2.341 516 Y HA 0.652 5.194 4.550 -0.013 0.000 0.337 516 Y C -0.441 175.035 175.900 -0.707 0.000 1.014 516 Y CA -0.562 56.828 58.100 -1.183 0.000 1.111 516 Y CB 1.713 38.941 38.460 -2.054 0.000 1.194 516 Y HN 0.733 nan 8.280 nan 0.000 0.462 517 D N 7.877 127.578 120.400 -1.165 0.000 2.414 517 D HA 0.330 4.963 4.640 -0.013 0.000 0.232 517 D C -2.229 173.383 176.300 -1.146 0.000 1.070 517 D CA -2.571 50.914 54.000 -0.858 0.000 0.839 517 D CB 2.227 42.733 40.800 -0.491 0.000 1.079 517 D HN 0.339 nan 8.370 nan 0.000 0.521 518 P HA -0.065 nan 4.420 nan 0.000 0.223 518 P C 1.258 178.421 177.300 -0.227 0.000 1.151 518 P CA 1.014 63.878 63.100 -0.394 0.000 0.787 518 P CB 0.153 31.855 31.700 0.003 0.000 0.788 519 T N -4.042 110.374 114.554 -0.229 0.000 2.951 519 T HA -0.092 4.250 4.350 -0.013 0.000 0.268 519 T C 1.585 176.194 174.700 -0.151 0.000 1.073 519 T CA 1.835 63.849 62.100 -0.144 0.000 1.134 519 T CB -1.437 67.360 68.868 -0.118 0.000 0.884 519 T HN 0.199 nan 8.240 nan 0.000 0.479 520 T N -1.749 112.664 114.554 -0.236 0.000 3.023 520 T HA 0.188 4.530 4.350 -0.013 0.000 0.253 520 T C 0.846 175.443 174.700 -0.172 0.000 1.038 520 T CA 0.196 62.188 62.100 -0.181 0.000 0.962 520 T CB -0.616 68.140 68.868 -0.186 0.000 1.018 520 T HN 0.377 nan 8.240 nan 0.000 0.521 521 N N 1.657 120.198 118.700 -0.265 0.000 2.705 521 N HA -0.162 4.571 4.740 -0.013 0.000 0.255 521 N C -0.481 174.998 175.510 -0.053 0.000 1.008 521 N CA 0.712 53.688 53.050 -0.122 0.000 0.742 521 N CB -1.470 37.076 38.487 0.099 0.000 0.906 521 N HN 1.014 nan 8.380 nan 0.000 0.541 522 A N -0.022 122.600 122.820 -0.329 0.000 2.549 522 A HA 0.684 4.996 4.320 -0.013 0.000 0.297 522 A C -1.107 176.369 177.584 -0.179 0.000 1.061 522 A CA -0.708 51.275 52.037 -0.090 0.000 0.690 522 A CB 0.844 19.814 19.000 -0.050 0.000 1.287 522 A HN 0.277 nan 8.150 nan 0.000 0.402 523 W N 1.343 122.695 121.300 0.087 0.000 2.551 523 W HA 0.737 5.390 4.660 -0.012 0.000 0.330 523 W C 0.792 177.320 176.519 0.015 0.000 1.063 523 W CA -0.064 57.326 57.345 0.074 0.000 1.222 523 W CB 1.489 31.009 29.460 0.100 0.000 1.349 523 W HN 0.858 nan 8.180 nan 0.000 0.536 524 R N 1.288 121.929 120.500 0.236 0.000 2.774 524 R HA 0.516 4.848 4.340 -0.013 0.000 0.272 524 R C -1.038 175.351 176.300 0.149 0.000 1.000 524 R CA -1.169 55.021 56.100 0.150 0.000 0.906 524 R CB 1.588 31.931 30.300 0.072 0.000 1.227 524 R HN 0.561 nan 8.270 nan 0.000 0.468 525 Q N 1.454 121.322 119.800 0.115 0.000 2.373 525 Q HA 0.357 4.689 4.340 -0.013 0.000 0.255 525 Q C -0.267 175.802 176.000 0.114 0.000 0.980 525 Q CA -0.565 55.301 55.803 0.105 0.000 0.882 525 Q CB 1.301 30.085 28.738 0.077 0.000 1.249 525 Q HN 0.551 nan 8.270 nan 0.000 0.438 526 V N -0.350 119.641 119.914 0.129 0.000 3.182 526 V HA 0.881 4.993 4.120 -0.013 0.000 0.311 526 V C -0.429 175.774 176.094 0.182 0.000 1.221 526 V CA -0.741 61.655 62.300 0.160 0.000 1.060 526 V CB 0.757 32.671 31.823 0.152 0.000 1.164 526 V HN 0.970 nan 8.190 nan 0.000 0.466 527 A N 0.741 123.722 122.820 0.269 0.000 2.565 527 A HA 0.266 4.579 4.320 -0.013 0.000 0.237 527 A C 0.089 177.857 177.584 0.306 0.000 1.053 527 A CA 0.208 52.436 52.037 0.318 0.000 0.755 527 A CB -0.898 18.376 19.000 0.456 0.000 0.980 527 A HN 0.921 nan 8.150 nan 0.000 0.506 528 D N 1.901 122.375 120.400 0.122 0.000 2.449 528 D HA 0.201 4.834 4.640 -0.013 0.000 0.236 528 D C 0.796 176.908 176.300 -0.314 0.000 1.149 528 D CA 0.645 54.606 54.000 -0.066 0.000 0.878 528 D CB 0.303 41.064 40.800 -0.065 0.000 1.198 528 D HN 0.514 nan 8.370 nan 0.000 0.446 529 M N 1.774 120.942 119.600 -0.721 0.000 2.207 529 M HA 0.010 4.483 4.480 -0.013 0.000 0.311 529 M C 1.682 177.709 176.300 -0.455 0.000 1.127 529 M CA -0.263 54.370 55.300 -1.111 0.000 1.181 529 M CB 0.354 32.295 32.600 -1.097 0.000 1.409 529 M HN 0.257 nan 8.290 nan 0.000 0.461 530 N N 0.709 119.223 118.700 -0.310 0.000 2.120 530 N HA -0.061 4.671 4.740 -0.013 0.000 0.188 530 N C -0.180 175.246 175.510 -0.140 0.000 1.024 530 N CA 1.406 54.373 53.050 -0.139 0.000 0.852 530 N CB -0.006 38.445 38.487 -0.060 0.000 1.003 530 N HN 0.414 nan 8.380 nan 0.000 0.424 531 M N -0.060 119.433 119.600 -0.178 0.000 2.508 531 M HA 0.243 4.716 4.480 -0.013 0.000 0.327 531 M C -0.504 175.691 176.300 -0.174 0.000 1.160 531 M CA -0.545 54.670 55.300 -0.142 0.000 0.980 531 M CB 2.084 34.620 32.600 -0.108 0.000 1.693 531 M HN -0.111 nan 8.290 nan 0.000 0.452 532 C N 2.608 121.830 119.300 -0.130 0.000 2.648 532 C HA 0.427 4.879 4.460 -0.013 0.000 0.419 532 C C 0.355 175.275 174.990 -0.117 0.000 1.352 532 C CA -0.434 58.511 59.018 -0.122 0.000 1.816 532 C CB -1.201 26.486 27.740 -0.089 0.000 2.598 532 C HN 0.683 nan 8.230 nan 0.000 0.598 533 R N 2.437 122.864 120.500 -0.122 0.000 2.510 533 R HA 0.427 4.759 4.340 -0.013 0.000 0.294 533 R C -0.778 175.466 176.300 -0.093 0.000 1.056 533 R CA -0.543 55.492 56.100 -0.109 0.000 0.918 533 R CB 1.551 31.781 30.300 -0.116 0.000 1.187 533 R HN 0.831 nan 8.270 nan 0.000 0.437 534 R N 0.986 121.425 120.500 -0.101 0.000 2.532 534 R HA 0.445 4.777 4.340 -0.013 0.000 0.295 534 R C -0.484 175.698 176.300 -0.197 0.000 0.968 534 R CA -0.849 55.189 56.100 -0.103 0.000 0.916 534 R CB 0.848 31.101 30.300 -0.078 0.000 1.124 534 R HN 0.686 nan 8.270 nan 0.000 0.463 535 N N -0.532 118.015 118.700 -0.255 0.000 2.735 535 N HA -0.249 4.483 4.740 -0.013 0.000 0.248 535 N C -0.823 174.545 175.510 -0.236 0.000 1.083 535 N CA 0.594 53.376 53.050 -0.447 0.000 0.703 535 N CB -0.949 36.895 38.487 -1.072 0.000 1.005 535 N HN 0.836 nan 8.380 nan 0.000 0.550 536 A N 0.129 122.883 122.820 -0.110 0.000 2.322 536 A HA 0.699 5.012 4.320 -0.013 0.000 0.269 536 A C 1.087 178.688 177.584 0.029 0.000 1.094 536 A CA 0.240 52.260 52.037 -0.028 0.000 0.807 536 A CB 0.595 19.592 19.000 -0.006 0.000 1.047 536 A HN 0.348 nan 8.150 nan 0.000 0.487 537 G N -0.534 108.311 108.800 0.075 0.000 2.448 537 G HA2 0.529 4.482 3.960 -0.013 0.000 0.285 537 G HA3 0.529 4.482 3.960 -0.013 0.000 0.285 537 G C -0.737 174.259 174.900 0.159 0.000 1.176 537 G CA -0.282 44.891 45.100 0.121 0.000 0.852 537 G HN 0.864 nan 8.290 nan 0.000 0.530 538 V N 0.132 120.153 119.914 0.178 0.000 2.735 538 V HA 0.667 4.779 4.120 -0.013 0.000 0.310 538 V C 0.160 176.383 176.094 0.215 0.000 1.061 538 V CA -0.677 61.750 62.300 0.211 0.000 0.913 538 V CB 1.185 33.131 31.823 0.205 0.000 1.005 538 V HN 1.287 nan 8.190 nan 0.000 0.428 539 C N 1.535 120.979 119.300 0.241 0.000 3.288 539 C HA 0.990 5.443 4.460 -0.013 0.000 0.318 539 C C -0.225 174.900 174.990 0.225 0.000 1.356 539 C CA -0.801 58.345 59.018 0.213 0.000 1.359 539 C CB 1.162 29.016 27.740 0.189 0.000 1.688 539 C HN 1.345 nan 8.230 nan 0.000 0.467 540 A N 1.051 123.972 122.820 0.168 0.000 2.303 540 A HA 0.832 5.144 4.320 -0.013 0.000 0.320 540 A C -0.885 176.750 177.584 0.084 0.000 1.192 540 A CA -0.441 51.677 52.037 0.135 0.000 0.821 540 A CB 0.794 19.855 19.000 0.101 0.000 1.188 540 A HN 1.623 nan 8.150 nan 0.000 0.492 541 V N 2.793 122.750 119.914 0.071 0.000 2.569 541 V HA 0.342 4.454 4.120 -0.013 0.000 0.301 541 V C 0.223 176.245 176.094 -0.119 0.000 1.044 541 V CA -0.556 61.682 62.300 -0.104 0.000 0.874 541 V CB 1.247 32.812 31.823 -0.431 0.000 1.002 541 V HN 1.108 nan 8.190 nan 0.000 0.424 542 N N 3.590 122.214 118.700 -0.128 0.000 2.725 542 N HA -0.184 4.549 4.740 -0.013 0.000 0.251 542 N C 1.034 176.483 175.510 -0.102 0.000 1.031 542 N CA 1.897 54.872 53.050 -0.126 0.000 0.720 542 N CB -0.919 37.454 38.487 -0.190 0.000 0.930 542 N HN 1.817 nan 8.380 nan 0.000 0.543 543 G N -1.942 106.816 108.800 -0.070 0.000 2.176 543 G HA2 -0.266 3.686 3.960 -0.013 0.000 0.253 543 G HA3 -0.266 3.686 3.960 -0.013 0.000 0.253 543 G C -0.085 174.751 174.900 -0.107 0.000 0.979 543 G CA 0.512 45.568 45.100 -0.073 0.000 0.641 543 G HN 0.526 nan 8.290 nan 0.000 0.530 544 L N -0.510 120.650 121.223 -0.104 0.000 2.370 544 L HA 0.790 5.122 4.340 -0.013 0.000 0.266 544 L C -0.200 176.606 176.870 -0.107 0.000 1.002 544 L CA -1.298 53.437 54.840 -0.174 0.000 0.818 544 L CB 2.033 43.910 42.059 -0.302 0.000 1.325 544 L HN 0.047 nan 8.230 nan 0.000 0.418 545 L N 2.207 123.316 121.223 -0.190 0.000 2.262 545 L HA 0.429 4.762 4.340 -0.013 0.000 0.288 545 L C -1.072 175.782 176.870 -0.027 0.000 1.035 545 L CA 0.140 54.929 54.840 -0.085 0.000 0.820 545 L CB 0.267 42.171 42.059 -0.258 0.000 1.204 545 L HN 0.270 nan 8.230 nan 0.000 0.424 546 Y N 3.823 124.218 120.300 0.159 0.000 2.313 546 Y HA 0.521 5.063 4.550 -0.014 0.000 0.332 546 Y C -0.008 176.053 175.900 0.269 0.000 1.071 546 Y CA -0.340 57.917 58.100 0.261 0.000 1.169 546 Y CB 1.496 40.101 38.460 0.241 0.000 1.192 546 Y HN 0.236 nan 8.280 nan 0.000 0.487 547 V N 4.826 124.998 119.914 0.430 0.000 2.444 547 V HA 0.447 4.560 4.120 -0.013 0.000 0.294 547 V C -0.768 175.474 176.094 0.247 0.000 1.022 547 V CA -0.907 61.575 62.300 0.304 0.000 0.850 547 V CB 1.610 33.585 31.823 0.253 0.000 0.992 547 V HN 0.467 nan 8.190 nan 0.000 0.426 548 V N 4.581 124.613 119.914 0.196 0.000 2.448 548 V HA 0.872 4.985 4.120 -0.013 0.000 0.295 548 V C 0.900 177.043 176.094 0.081 0.000 1.025 548 V CA 0.580 62.980 62.300 0.167 0.000 0.859 548 V CB 0.812 32.753 31.823 0.197 0.000 0.988 548 V HN 1.275 nan 8.190 nan 0.000 0.431 549 G N 3.997 112.820 108.800 0.038 0.000 2.566 549 G HA2 0.307 4.260 3.960 -0.013 0.000 0.280 549 G HA3 0.307 4.260 3.960 -0.013 0.000 0.280 549 G C 0.591 175.476 174.900 -0.026 0.000 1.225 549 G CA -0.030 45.064 45.100 -0.010 0.000 0.966 549 G HN 2.560 nan 8.290 nan 0.000 0.560 550 G N -1.499 107.274 108.800 -0.045 0.000 2.592 550 G HA2 0.443 4.395 3.960 -0.013 0.000 0.684 550 G HA3 0.443 4.395 3.960 -0.013 0.000 0.684 550 G C -0.901 173.950 174.900 -0.080 0.000 1.291 550 G CA 0.835 45.887 45.100 -0.080 0.000 0.891 550 G HN 2.038 nan 8.290 nan 0.000 0.544 551 D N -0.333 120.006 120.400 -0.103 0.000 2.362 551 D HA 0.526 5.159 4.640 -0.013 0.000 0.247 551 D C 0.676 176.918 176.300 -0.097 0.000 1.050 551 D CA -0.078 53.866 54.000 -0.094 0.000 0.839 551 D CB 1.563 42.298 40.800 -0.109 0.000 1.283 551 D HN 0.448 nan 8.370 nan 0.000 0.477 552 D N 2.049 122.399 120.400 -0.083 0.000 2.368 552 D HA 0.209 4.841 4.640 -0.013 0.000 0.218 552 D C 1.318 177.571 176.300 -0.079 0.000 1.112 552 D CA 0.262 54.214 54.000 -0.081 0.000 0.834 552 D CB 0.084 40.841 40.800 -0.070 0.000 0.953 552 D HN 0.657 nan 8.370 nan 0.000 0.505 553 G N -0.669 108.077 108.800 -0.090 0.000 2.194 553 G HA2 -0.307 3.646 3.960 -0.013 0.000 0.236 553 G HA3 -0.307 3.646 3.960 -0.013 0.000 0.236 553 G C 1.097 175.954 174.900 -0.071 0.000 0.987 553 G CA 0.425 45.472 45.100 -0.088 0.000 0.635 553 G HN 0.401 nan 8.290 nan 0.000 0.520 554 S N -1.707 113.956 115.700 -0.063 0.000 3.313 554 S HA 0.382 4.844 4.470 -0.013 0.000 0.247 554 S C 0.619 175.190 174.600 -0.048 0.000 1.058 554 S CA 1.011 59.180 58.200 -0.051 0.000 0.794 554 S CB 0.735 63.909 63.200 -0.044 0.000 0.842 554 S HN 0.802 nan 8.310 nan 0.000 0.526 555 C N 3.058 122.329 119.300 -0.049 0.000 2.707 555 C HA 0.556 5.008 4.460 -0.013 0.000 0.313 555 C C -0.478 174.483 174.990 -0.049 0.000 1.209 555 C CA -1.561 57.431 59.018 -0.045 0.000 1.635 555 C CB 1.116 28.831 27.740 -0.041 0.000 2.206 555 C HN 0.465 nan 8.230 nan 0.000 0.485 556 N N 2.022 120.697 118.700 -0.042 0.000 2.452 556 N HA 0.275 5.008 4.740 -0.013 0.000 0.266 556 N C -0.732 174.749 175.510 -0.049 0.000 1.175 556 N CA 0.154 53.179 53.050 -0.041 0.000 0.945 556 N CB 0.610 39.081 38.487 -0.028 0.000 1.063 556 N HN 0.517 nan 8.380 nan 0.000 0.472 557 L N 1.113 122.304 121.223 -0.053 0.000 2.375 557 L HA 0.335 4.667 4.340 -0.013 0.000 0.271 557 L C 1.334 178.163 176.870 -0.068 0.000 1.107 557 L CA -0.417 54.390 54.840 -0.055 0.000 0.806 557 L CB 0.987 43.016 42.059 -0.050 0.000 1.146 557 L HN 0.526 nan 8.230 nan 0.000 0.447 558 A N 0.809 123.581 122.820 -0.079 0.000 2.343 558 A HA 0.152 4.464 4.320 -0.013 0.000 0.223 558 A C 0.915 178.431 177.584 -0.114 0.000 1.214 558 A CA 0.071 52.030 52.037 -0.129 0.000 0.900 558 A CB 0.002 18.918 19.000 -0.140 0.000 0.942 558 A HN 0.721 nan 8.150 nan 0.000 0.507 559 S N -0.671 115.003 115.700 -0.043 0.000 2.632 559 S HA 0.646 5.109 4.470 -0.013 0.000 0.267 559 S C -0.297 174.342 174.600 0.064 0.000 1.276 559 S CA -0.461 57.749 58.200 0.017 0.000 0.998 559 S CB 1.443 64.655 63.200 0.020 0.000 0.953 559 S HN 0.279 nan 8.310 nan 0.000 0.547 560 V N 1.849 121.846 119.914 0.138 0.000 2.876 560 V HA 0.682 4.794 4.120 -0.013 0.000 0.312 560 V C -0.556 175.675 176.094 0.228 0.000 1.085 560 V CA -0.754 61.675 62.300 0.215 0.000 0.945 560 V CB 1.723 33.726 31.823 0.300 0.000 1.017 560 V HN 1.131 nan 8.190 nan 0.000 0.428 561 E N 3.156 123.516 120.200 0.266 0.000 2.408 561 E HA 0.723 5.065 4.350 -0.013 0.000 0.275 561 E C -1.894 174.922 176.600 0.359 0.000 0.935 561 E CA -0.936 55.617 56.400 0.255 0.000 0.775 561 E CB 2.627 32.433 29.700 0.176 0.000 1.277 561 E HN 0.676 nan 8.360 nan 0.000 0.455 562 Y N -0.634 119.737 120.300 0.118 0.000 2.512 562 Y HA 0.622 5.164 4.550 -0.013 0.000 0.348 562 Y C -1.858 173.824 175.900 -0.363 0.000 0.990 562 Y CA -1.538 56.393 58.100 -0.282 0.000 1.033 562 Y CB 1.431 39.272 38.460 -1.032 0.000 1.259 562 Y HN 0.707 nan 8.280 nan 0.000 0.461 563 Y N 3.385 123.201 120.300 -0.806 0.000 2.352 563 Y HA 0.452 4.995 4.550 -0.013 0.000 0.339 563 Y C -0.866 174.662 175.900 -0.620 0.000 0.992 563 Y CA -0.820 56.510 58.100 -1.283 0.000 1.100 563 Y CB 1.244 38.484 38.460 -2.032 0.000 1.192 563 Y HN 0.854 nan 8.280 nan 0.000 0.458 564 N N 8.498 126.532 118.700 -1.111 0.000 2.546 564 N HA 0.276 5.008 4.740 -0.013 0.000 0.238 564 N C -2.200 172.691 175.510 -1.032 0.000 0.984 564 N CA -2.660 49.933 53.050 -0.761 0.000 0.935 564 N CB 1.542 39.794 38.487 -0.391 0.000 1.122 564 N HN 0.429 nan 8.380 nan 0.000 0.510 565 P HA -0.115 nan 4.420 nan 0.000 0.221 565 P C 1.035 178.198 177.300 -0.229 0.000 1.145 565 P CA 1.252 64.090 63.100 -0.435 0.000 0.795 565 P CB 0.028 31.734 31.700 0.009 0.000 0.775 566 T N -3.506 110.919 114.554 -0.216 0.000 3.023 566 T HA -0.047 4.295 4.350 -0.013 0.000 0.266 566 T C 1.579 176.208 174.700 -0.118 0.000 1.093 566 T CA 1.729 63.756 62.100 -0.122 0.000 1.129 566 T CB -1.321 67.488 68.868 -0.098 0.000 0.899 566 T HN 0.240 nan 8.240 nan 0.000 0.491 567 T N -2.019 112.427 114.554 -0.179 0.000 3.001 567 T HA 0.198 4.540 4.350 -0.013 0.000 0.251 567 T C 0.592 175.219 174.700 -0.122 0.000 1.040 567 T CA 0.462 62.484 62.100 -0.131 0.000 0.985 567 T CB -0.364 68.427 68.868 -0.129 0.000 1.011 567 T HN 0.342 nan 8.240 nan 0.000 0.509 568 D N 1.163 121.442 120.400 -0.202 0.000 2.708 568 D HA -0.127 4.505 4.640 -0.013 0.000 0.236 568 D C -0.830 175.483 176.300 0.021 0.000 1.146 568 D CA 0.690 54.668 54.000 -0.037 0.000 0.662 568 D CB -0.879 39.993 40.800 0.120 0.000 1.059 568 D HN 0.350 nan 8.370 nan 0.000 0.428 569 K N 0.307 120.577 120.400 -0.216 0.000 2.371 569 K HA 0.490 4.802 4.320 -0.013 0.000 0.251 569 K C -0.562 175.904 176.600 -0.224 0.000 0.934 569 K CA -0.511 55.716 56.287 -0.099 0.000 0.798 569 K CB 0.935 33.373 32.500 -0.102 0.000 1.204 569 K HN 0.098 nan 8.250 nan 0.000 0.427 570 W N 1.012 122.298 121.300 -0.024 0.000 2.429 570 W HA 0.335 4.989 4.660 -0.011 0.000 0.314 570 W C -0.084 176.279 176.519 -0.259 0.000 1.062 570 W CA -0.283 56.999 57.345 -0.105 0.000 1.211 570 W CB 1.818 31.268 29.460 -0.017 0.000 1.305 570 W HN 0.248 nan 8.180 nan 0.000 0.476 571 T N 2.858 117.209 114.554 -0.338 0.000 2.824 571 T HA 0.378 4.721 4.350 -0.013 0.000 0.282 571 T C -0.481 174.040 174.700 -0.297 0.000 0.993 571 T CA -0.701 61.157 62.100 -0.402 0.000 0.967 571 T CB 1.269 69.756 68.868 -0.635 0.000 0.960 571 T HN 0.019 nan 8.240 nan 0.000 0.441 572 V N 3.829 123.705 119.914 -0.062 0.000 2.508 572 V HA 0.158 4.270 4.120 -0.013 0.000 0.281 572 V C 0.552 176.715 176.094 0.115 0.000 1.041 572 V CA -0.605 61.719 62.300 0.041 0.000 1.016 572 V CB 1.024 32.873 31.823 0.043 0.000 0.984 572 V HN 0.703 nan 8.190 nan 0.000 0.478 573 V N 5.469 125.504 119.914 0.202 0.000 2.572 573 V HA 0.051 4.163 4.120 -0.013 0.000 0.291 573 V C 1.503 177.708 176.094 0.186 0.000 1.039 573 V CA 0.765 63.213 62.300 0.246 0.000 1.055 573 V CB 1.224 33.185 31.823 0.229 0.000 0.969 573 V HN 1.153 nan 8.190 nan 0.000 0.482 574 S N 2.687 118.498 115.700 0.185 0.000 2.428 574 S HA -0.058 4.404 4.470 -0.013 0.000 0.230 574 S C 1.043 175.745 174.600 0.170 0.000 1.014 574 S CA 0.492 58.783 58.200 0.151 0.000 0.957 574 S CB -0.160 63.121 63.200 0.136 0.000 0.784 574 S HN 0.917 nan 8.310 nan 0.000 0.499 575 S N 2.188 118.031 115.700 0.240 0.000 2.452 575 S HA 0.545 5.007 4.470 -0.013 0.000 0.284 575 S C 0.331 175.158 174.600 0.379 0.000 1.171 575 S CA -0.739 57.649 58.200 0.313 0.000 1.064 575 S CB -0.055 63.398 63.200 0.422 0.000 0.967 575 S HN 0.649 nan 8.310 nan 0.000 0.484 576 C N 4.515 123.923 119.300 0.180 0.000 2.362 576 C HA 0.685 5.137 4.460 -0.013 0.000 0.363 576 C C 0.819 175.584 174.990 -0.375 0.000 1.220 576 C CA -1.200 57.815 59.018 -0.005 0.000 2.379 576 C CB -0.465 27.253 27.740 -0.036 0.000 2.351 576 C HN 0.922 nan 8.230 nan 0.000 0.582 577 M N 2.356 121.521 119.600 -0.725 0.000 2.167 577 M HA 0.136 4.609 4.480 -0.013 0.000 0.300 577 M C 1.791 177.780 176.300 -0.518 0.000 1.171 577 M CA 0.492 55.129 55.300 -1.105 0.000 1.171 577 M CB 0.748 32.761 32.600 -0.979 0.000 1.396 577 M HN 1.026 nan 8.290 nan 0.000 0.466 578 S N -1.126 114.329 115.700 -0.409 0.000 2.447 578 S HA -0.053 4.409 4.470 -0.013 0.000 0.233 578 S C 0.744 175.249 174.600 -0.159 0.000 1.006 578 S CA 1.074 59.156 58.200 -0.196 0.000 0.957 578 S CB -0.175 62.953 63.200 -0.120 0.000 0.773 578 S HN 0.825 nan 8.310 nan 0.000 0.507 579 T N 0.067 114.506 114.554 -0.191 0.000 2.933 579 T HA 0.573 4.916 4.350 -0.013 0.000 0.305 579 T C 0.002 174.614 174.700 -0.146 0.000 1.092 579 T CA -0.154 61.866 62.100 -0.134 0.000 1.008 579 T CB 1.284 70.093 68.868 -0.098 0.000 1.102 579 T HN 0.409 nan 8.240 nan 0.000 0.469 580 G N 2.858 111.594 108.800 -0.106 0.000 2.484 580 G HA2 0.501 4.453 3.960 -0.013 0.000 0.235 580 G HA3 0.501 4.453 3.960 -0.013 0.000 0.235 580 G C -0.607 174.250 174.900 -0.071 0.000 1.282 580 G CA -0.192 44.855 45.100 -0.089 0.000 0.857 580 G HN 0.808 nan 8.290 nan 0.000 0.571 581 R N 0.488 120.951 120.500 -0.061 0.000 2.510 581 R HA 0.421 4.753 4.340 -0.013 0.000 0.287 581 R C -0.520 175.774 176.300 -0.011 0.000 1.084 581 R CA -0.545 55.537 56.100 -0.030 0.000 0.934 581 R CB 2.116 32.392 30.300 -0.040 0.000 1.201 581 R HN 0.758 nan 8.270 nan 0.000 0.431 582 S N 1.017 116.730 115.700 0.021 0.000 2.689 582 S HA 0.413 4.875 4.470 -0.013 0.000 0.306 582 S C -0.104 174.579 174.600 0.139 0.000 1.104 582 S CA -0.589 57.623 58.200 0.020 0.000 0.973 582 S CB 0.779 63.966 63.200 -0.022 0.000 1.121 582 S HN 0.714 nan 8.310 nan 0.000 0.523 583 Y N -1.184 119.126 120.300 0.016 0.000 3.491 583 Y HA -0.169 4.371 4.550 -0.016 0.000 0.215 583 Y C 0.719 176.643 175.900 0.041 0.000 1.219 583 Y CA 0.688 58.807 58.100 0.032 0.000 1.485 583 Y CB -2.104 36.371 38.460 0.024 0.000 1.450 583 Y HN 1.023 nan 8.280 nan 0.000 0.603 584 A N 0.209 123.120 122.820 0.150 0.000 2.293 584 A HA 0.776 5.088 4.320 -0.013 0.000 0.302 584 A C 0.954 178.617 177.584 0.132 0.000 1.119 584 A CA -0.004 52.102 52.037 0.115 0.000 0.823 584 A CB 0.554 19.598 19.000 0.074 0.000 1.097 584 A HN 0.695 nan 8.150 nan 0.000 0.491 585 G N -0.410 108.471 108.800 0.134 0.000 2.395 585 G HA2 0.521 4.473 3.960 -0.013 0.000 0.283 585 G HA3 0.521 4.473 3.960 -0.013 0.000 0.283 585 G C -0.800 174.196 174.900 0.161 0.000 1.178 585 G CA -0.180 45.017 45.100 0.161 0.000 0.837 585 G HN 0.827 nan 8.290 nan 0.000 0.518 586 V N 1.039 121.056 119.914 0.172 0.000 2.638 586 V HA 0.800 4.913 4.120 -0.013 0.000 0.306 586 V C 0.150 176.351 176.094 0.180 0.000 1.052 586 V CA -0.530 61.873 62.300 0.172 0.000 0.885 586 V CB 1.784 33.712 31.823 0.176 0.000 0.999 586 V HN 0.996 nan 8.190 nan 0.000 0.424 587 T N 2.976 117.628 114.554 0.163 0.000 2.731 587 T HA 0.714 5.056 4.350 -0.013 0.000 0.300 587 T C -1.840 172.908 174.700 0.079 0.000 1.283 587 T CA -0.266 61.923 62.100 0.150 0.000 1.005 587 T CB 2.004 70.995 68.868 0.204 0.000 1.420 587 T HN 0.395 nan 8.240 nan 0.000 0.503 588 V N 3.079 123.000 119.914 0.012 0.000 2.540 588 V HA 0.716 4.828 4.120 -0.013 0.000 0.302 588 V C -0.126 175.757 176.094 -0.351 0.000 1.035 588 V CA -0.765 61.492 62.300 -0.072 0.000 0.873 588 V CB 1.082 32.892 31.823 -0.021 0.000 0.992 588 V HN 0.844 nan 8.190 nan 0.000 0.428 589 I N -0.493 119.875 120.570 -0.336 0.000 3.002 589 I HA 0.701 4.864 4.170 -0.013 0.000 0.310 589 I C -0.692 175.281 176.117 -0.240 0.000 1.087 589 I CA -0.836 60.132 61.300 -0.553 0.000 1.017 589 I CB 2.108 39.925 38.000 -0.304 0.000 1.226 589 I HN 0.375 nan 8.210 nan 0.000 0.443 590 D N 3.242 123.544 120.400 -0.164 0.000 2.350 590 D HA 0.176 4.808 4.640 -0.013 0.000 0.249 590 D C -0.535 175.759 176.300 -0.010 0.000 1.119 590 D CA -0.072 53.904 54.000 -0.038 0.000 0.886 590 D CB 1.878 42.691 40.800 0.022 0.000 1.195 590 D HN 0.492 nan 8.370 nan 0.000 0.437 591 K N 0.000 120.399 120.400 -0.002 0.000 2.780 591 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 591 K CA 0.000 56.289 56.287 0.004 0.000 0.838 591 K CB 0.000 32.500 32.500 0.000 0.000 1.064 591 K HN 0.000 nan 8.250 nan 0.000 0.543