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 1zgk_1_A DATA FIRST_RESID 322 DATA SEQUENCE PKVGRLIYTA GGYFRQSLSY LEAYNPSNGT WLRLADLQVP RSGLAGCVVG DATA SEQUENCE GLLYAVGGRN NSPDGNTDSS ALDCYNPXTN QWSPCAPXSV PRNRIGVGVI DATA SEQUENCE DGHIYAVGGS HGCIHHNSVE RYEPERDEWH LVAPXLTRRI GVGVAVLNRL DATA SEQUENCE LYAVGGFDGT NRLNSAECYY PERNEWRXIT AXNTIRSGAG VCVLHNCIYA DATA SEQUENCE AGGYDGQDQL NSVERYDVET ETWTFVAPXK HRRSALGITV HQGRIYVLGG DATA SEQUENCE YDGHTFLDSV ECYDPDTDTW SEVTRXTSGR SGVGVAVT 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 322 P HA 0.000 nan 4.420 nan 0.000 0.216 322 P C 0.000 177.282 177.300 -0.030 0.000 1.155 322 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 322 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 323 K N 0.337 120.720 120.400 -0.028 0.000 2.349 323 K HA 0.565 4.885 4.320 -0.000 0.000 0.288 323 K C 0.659 177.244 176.600 -0.026 0.000 1.058 323 K CA 0.133 56.400 56.287 -0.034 0.000 0.953 323 K CB 0.271 32.758 32.500 -0.021 0.000 0.997 323 K HN 0.813 nan 8.250 nan 0.000 0.477 324 V N -0.890 119.007 119.914 -0.029 0.000 3.346 324 V HA 0.561 4.681 4.120 -0.000 0.000 0.309 324 V C 1.092 177.181 176.094 -0.008 0.000 1.457 324 V CA 0.552 62.841 62.300 -0.017 0.000 1.069 324 V CB -0.420 31.394 31.823 -0.016 0.000 0.944 324 V HN 1.770 nan 8.190 nan 0.000 0.449 325 G N 1.068 109.866 108.800 -0.003 0.000 2.131 325 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.201 325 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.201 325 G C 0.228 175.146 174.900 0.029 0.000 1.000 325 G CA 0.008 45.109 45.100 0.002 0.000 0.680 325 G HN 0.619 nan 8.290 nan 0.000 0.514 326 R N -0.596 119.944 120.500 0.067 0.000 2.694 326 R HA 0.563 4.903 4.340 -0.000 0.000 0.268 326 R C 0.537 176.929 176.300 0.153 0.000 1.061 326 R CA 0.293 56.465 56.100 0.121 0.000 1.133 326 R CB 0.456 30.816 30.300 0.099 0.000 1.020 326 R HN 0.331 nan 8.270 nan 0.000 0.475 327 L N 2.255 123.530 121.223 0.087 0.000 2.323 327 L HA 0.546 4.886 4.340 -0.000 0.000 0.265 327 L C -0.093 176.712 176.870 -0.108 0.000 1.012 327 L CA -1.018 53.723 54.840 -0.165 0.000 0.820 327 L CB 1.667 43.505 42.059 -0.367 0.000 1.334 327 L HN 0.430 nan 8.230 nan 0.000 0.427 328 I N 1.166 121.552 120.570 -0.306 0.000 2.315 328 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 328 I C -1.056 174.968 176.117 -0.154 0.000 1.006 328 I CA -0.333 60.882 61.300 -0.142 0.000 1.265 328 I CB 0.646 38.510 38.000 -0.227 0.000 1.387 328 I HN 0.345 nan 8.210 nan 0.000 0.475 329 Y N 3.916 124.248 120.300 0.054 0.000 2.330 329 Y HA 0.369 4.919 4.550 -0.000 0.000 0.336 329 Y C 0.651 176.638 175.900 0.146 0.000 1.036 329 Y CA -0.482 57.676 58.100 0.096 0.000 1.125 329 Y CB 1.863 40.364 38.460 0.069 0.000 1.194 329 Y HN 0.363 nan 8.280 nan 0.000 0.469 330 T N 2.804 117.540 114.554 0.303 0.000 2.812 330 T HA 0.820 5.170 4.350 -0.000 0.000 0.282 330 T C -1.054 173.794 174.700 0.248 0.000 0.990 330 T CA -0.579 61.677 62.100 0.259 0.000 0.960 330 T CB 0.204 69.211 68.868 0.231 0.000 0.948 330 T HN 0.770 nan 8.240 nan 0.000 0.438 331 A N 3.672 126.635 122.820 0.237 0.000 2.331 331 A HA 0.893 5.213 4.320 -0.000 0.000 0.320 331 A C 0.911 178.596 177.584 0.170 0.000 1.138 331 A CA 0.165 52.343 52.037 0.235 0.000 0.790 331 A CB 0.591 19.769 19.000 0.297 0.000 1.206 331 A HN 1.867 nan 8.150 nan 0.000 0.470 332 G N 1.292 110.178 108.800 0.145 0.000 2.539 332 G HA2 0.485 4.445 3.960 -0.000 0.000 0.256 332 G HA3 0.485 4.445 3.960 -0.000 0.000 0.256 332 G C 1.183 176.167 174.900 0.140 0.000 1.233 332 G CA 0.618 45.783 45.100 0.108 0.000 0.936 332 G HN 3.125 nan 8.290 nan 0.000 0.571 333 G N -2.747 106.133 108.800 0.134 0.000 2.384 333 G HA2 0.528 4.488 3.960 -0.000 0.000 0.668 333 G HA3 0.528 4.488 3.960 -0.000 0.000 0.668 333 G C -1.018 173.999 174.900 0.195 0.000 1.280 333 G CA 0.279 45.479 45.100 0.166 0.000 0.992 333 G HN 2.305 nan 8.290 nan 0.000 0.512 334 Y N -0.394 119.951 120.300 0.075 0.000 2.386 334 Y HA 0.702 5.252 4.550 -0.000 0.000 0.334 334 Y C -1.315 174.586 175.900 0.003 0.000 1.002 334 Y CA -1.302 56.802 58.100 0.008 0.000 1.068 334 Y CB 1.925 40.372 38.460 -0.022 0.000 1.203 334 Y HN 1.149 nan 8.280 nan 0.000 0.443 335 F N 7.278 126.817 119.950 -0.685 0.000 2.991 335 F HA 0.420 4.947 4.527 -0.000 0.000 0.355 335 F C 0.036 175.389 175.800 -0.746 0.000 1.262 335 F CA -1.138 56.459 58.000 -0.672 0.000 1.127 335 F CB 0.635 39.453 39.000 -0.303 0.000 1.447 335 F HN 0.794 nan 8.300 nan 0.000 0.584 336 R N 1.879 121.566 120.500 -1.354 0.000 3.928 336 R HA -0.242 4.098 4.340 -0.000 0.000 0.417 336 R C -0.331 175.474 176.300 -0.826 0.000 0.647 336 R CA 1.917 57.434 56.100 -0.972 0.000 1.610 336 R CB -1.198 28.577 30.300 -0.875 0.000 2.164 336 R HN 0.822 nan 8.270 nan 0.000 0.406 337 Q N -0.614 118.530 119.800 -1.092 0.000 2.738 337 Q HA 0.530 4.870 4.340 -0.000 0.000 0.301 337 Q C -1.331 174.224 176.000 -0.742 0.000 0.901 337 Q CA -0.864 54.486 55.803 -0.756 0.000 0.756 337 Q CB 1.236 29.774 28.738 -0.333 0.000 1.463 337 Q HN -0.024 nan 8.270 nan 0.000 0.432 338 S N 0.612 116.190 115.700 -0.204 0.000 2.568 338 S HA 0.345 4.815 4.470 -0.000 0.000 0.282 338 S C -0.057 174.489 174.600 -0.090 0.000 1.338 338 S CA -0.218 57.968 58.200 -0.022 0.000 1.045 338 S CB 0.010 63.250 63.200 0.066 0.000 0.873 338 S HN 0.337 nan 8.310 nan 0.000 0.516 339 L N 1.595 122.801 121.223 -0.028 0.000 2.319 339 L HA 0.495 4.835 4.340 -0.000 0.000 0.267 339 L C 0.901 177.749 176.870 -0.037 0.000 1.011 339 L CA -0.567 54.260 54.840 -0.023 0.000 0.818 339 L CB 1.840 43.973 42.059 0.122 0.000 1.316 339 L HN 0.784 nan 8.230 nan 0.000 0.432 340 S N -1.556 114.076 115.700 -0.112 0.000 2.578 340 S HA 0.222 4.691 4.470 -0.000 0.000 0.231 340 S C 0.107 174.662 174.600 -0.075 0.000 0.994 340 S CA -0.456 57.666 58.200 -0.130 0.000 0.956 340 S CB -0.264 62.829 63.200 -0.177 0.000 0.870 340 S HN 0.392 nan 8.310 nan 0.000 0.494 341 Y N 1.561 121.852 120.300 -0.014 0.000 2.597 341 Y HA 0.374 4.924 4.550 -0.000 0.000 0.336 341 Y C 0.086 176.026 175.900 0.067 0.000 1.216 341 Y CA -0.307 57.803 58.100 0.018 0.000 1.463 341 Y CB 0.454 38.914 38.460 -0.000 0.000 1.303 341 Y HN 0.256 nan 8.280 nan 0.000 0.576 342 L N 4.531 125.933 121.223 0.298 0.000 2.376 342 L HA 0.493 4.833 4.340 -0.000 0.000 0.275 342 L C -1.230 175.778 176.870 0.230 0.000 0.987 342 L CA -0.438 54.558 54.840 0.260 0.000 0.828 342 L CB 1.476 43.681 42.059 0.243 0.000 1.249 342 L HN 0.653 nan 8.230 nan 0.000 0.409 343 E N 3.497 123.834 120.200 0.227 0.000 2.340 343 E HA 0.834 5.184 4.350 -0.000 0.000 0.273 343 E C -1.415 175.318 176.600 0.220 0.000 0.891 343 E CA -1.129 55.417 56.400 0.245 0.000 0.757 343 E CB 2.188 32.029 29.700 0.236 0.000 1.231 343 E HN 0.705 nan 8.360 nan 0.000 0.439 344 A N 2.011 124.885 122.820 0.089 0.000 2.343 344 A HA 0.487 4.807 4.320 -0.000 0.000 0.316 344 A C -1.820 175.584 177.584 -0.301 0.000 1.104 344 A CA -0.499 51.351 52.037 -0.312 0.000 0.768 344 A CB 0.612 19.201 19.000 -0.685 0.000 1.213 344 A HN 0.593 nan 8.150 nan 0.000 0.456 345 Y N 2.913 122.732 120.300 -0.802 0.000 2.330 345 Y HA 0.499 5.049 4.550 -0.000 0.000 0.336 345 Y C -0.175 175.264 175.900 -0.769 0.000 1.036 345 Y CA -1.190 56.180 58.100 -1.216 0.000 1.125 345 Y CB 1.281 38.692 38.460 -1.748 0.000 1.194 345 Y HN 0.652 nan 8.280 nan 0.000 0.469 346 N N 8.129 126.108 118.700 -1.203 0.000 2.527 346 N HA 0.318 5.058 4.740 -0.000 0.000 0.236 346 N C -2.354 172.385 175.510 -1.284 0.000 0.999 346 N CA -2.571 49.909 53.050 -0.950 0.000 0.935 346 N CB 1.604 39.771 38.487 -0.535 0.000 1.132 346 N HN 0.383 nan 8.380 nan 0.000 0.511 347 P HA -0.039 nan 4.420 nan 0.000 0.221 347 P C 0.866 177.965 177.300 -0.334 0.000 1.145 347 P CA 0.949 63.618 63.100 -0.718 0.000 0.795 347 P CB 0.448 31.864 31.700 -0.473 0.000 0.775 348 S N 0.133 115.663 115.700 -0.284 0.000 2.383 348 S HA -0.103 4.366 4.470 -0.000 0.000 0.227 348 S C 1.456 175.974 174.600 -0.136 0.000 1.026 348 S CA 1.596 59.713 58.200 -0.138 0.000 0.981 348 S CB -0.698 62.442 63.200 -0.100 0.000 0.818 348 S HN 0.387 nan 8.310 nan 0.000 0.472 349 N N -0.562 118.015 118.700 -0.205 0.000 2.159 349 N HA 0.232 4.972 4.740 -0.000 0.000 0.217 349 N C 0.821 176.252 175.510 -0.133 0.000 1.223 349 N CA 0.660 53.628 53.050 -0.137 0.000 0.896 349 N CB -0.068 38.352 38.487 -0.112 0.000 1.064 349 N HN 0.294 nan 8.380 nan 0.000 0.518 350 G N 0.202 108.857 108.800 -0.240 0.000 2.148 350 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 350 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 350 G C 0.085 174.983 174.900 -0.004 0.000 0.981 350 G CA 0.791 45.856 45.100 -0.059 0.000 0.670 350 G HN 0.862 nan 8.290 nan 0.000 0.528 351 T N -2.521 111.907 114.554 -0.210 0.000 2.907 351 T HA 0.610 4.960 4.350 -0.000 0.000 0.284 351 T C -0.240 174.364 174.700 -0.160 0.000 1.004 351 T CA -0.687 61.368 62.100 -0.074 0.000 1.063 351 T CB 1.800 70.626 68.868 -0.070 0.000 0.992 351 T HN 0.371 nan 8.240 nan 0.000 0.483 352 W N 1.811 123.154 121.300 0.071 0.000 2.573 352 W HA 0.647 5.307 4.660 -0.000 0.000 0.326 352 W C -0.778 175.745 176.519 0.008 0.000 1.049 352 W CA -1.056 56.324 57.345 0.059 0.000 1.220 352 W CB 1.851 31.341 29.460 0.050 0.000 1.373 352 W HN 0.630 nan 8.180 nan 0.000 0.507 353 L N 3.938 125.306 121.223 0.241 0.000 2.356 353 L HA 0.560 4.900 4.340 -0.000 0.000 0.277 353 L C -0.343 176.634 176.870 0.178 0.000 0.996 353 L CA -1.141 53.790 54.840 0.151 0.000 0.822 353 L CB 1.393 43.487 42.059 0.059 0.000 1.256 353 L HN 0.444 nan 8.230 nan 0.000 0.413 354 R N 4.430 125.027 120.500 0.161 0.000 2.308 354 R HA 0.680 5.020 4.340 -0.000 0.000 0.305 354 R C -1.112 175.279 176.300 0.153 0.000 1.053 354 R CA -0.287 55.915 56.100 0.169 0.000 0.957 354 R CB 0.568 30.969 30.300 0.169 0.000 1.022 354 R HN 0.800 nan 8.270 nan 0.000 0.461 355 L N 2.180 123.501 121.223 0.163 0.000 2.267 355 L HA 0.618 4.957 4.340 -0.000 0.000 0.264 355 L C -0.008 176.972 176.870 0.183 0.000 1.021 355 L CA -1.545 53.392 54.840 0.163 0.000 0.861 355 L CB 1.145 43.279 42.059 0.125 0.000 1.443 355 L HN 0.689 nan 8.230 nan 0.000 0.475 356 A N 0.392 123.353 122.820 0.236 0.000 2.546 356 A HA 0.102 4.422 4.320 -0.000 0.000 0.243 356 A C -0.492 177.322 177.584 0.384 0.000 1.063 356 A CA -0.267 51.954 52.037 0.306 0.000 0.757 356 A CB -0.421 18.826 19.000 0.411 0.000 0.991 356 A HN 0.594 nan 8.150 nan 0.000 0.503 357 D N 1.477 122.014 120.400 0.228 0.000 2.399 357 D HA 0.218 4.858 4.640 -0.000 0.000 0.241 357 D C 0.599 176.880 176.300 -0.030 0.000 1.133 357 D CA 0.225 54.285 54.000 0.100 0.000 0.890 357 D CB 0.482 41.268 40.800 -0.024 0.000 1.201 357 D HN 0.469 nan 8.370 nan 0.000 0.432 358 L N 1.381 122.423 121.223 -0.302 0.000 2.529 358 L HA -0.045 4.295 4.340 -0.000 0.000 0.287 358 L C 2.078 178.707 176.870 -0.401 0.000 1.241 358 L CA 0.323 54.722 54.840 -0.734 0.000 0.857 358 L CB 0.085 41.798 42.059 -0.576 0.000 1.113 358 L HN 0.532 nan 8.230 nan 0.000 0.504 359 Q N 2.956 122.516 119.800 -0.400 0.000 2.435 359 Q HA 0.225 4.565 4.340 -0.000 0.000 0.207 359 Q C 0.241 176.149 176.000 -0.154 0.000 0.956 359 Q CA 0.795 56.483 55.803 -0.191 0.000 0.917 359 Q CB 0.082 28.744 28.738 -0.127 0.000 0.997 359 Q HN 0.461 nan 8.270 nan 0.000 0.497 360 V N 0.877 120.677 119.914 -0.189 0.000 2.777 360 V HA 0.385 4.504 4.120 -0.000 0.000 0.306 360 V C -2.894 173.112 176.094 -0.147 0.000 1.112 360 V CA -2.157 60.061 62.300 -0.136 0.000 0.917 360 V CB 2.422 34.180 31.823 -0.109 0.000 1.018 360 V HN 0.132 nan 8.190 nan 0.000 0.426 361 P HA 0.397 nan 4.420 nan 0.000 0.269 361 P C -0.803 176.456 177.300 -0.067 0.000 1.215 361 P CA -0.217 62.826 63.100 -0.096 0.000 0.780 361 P CB 0.509 32.159 31.700 -0.083 0.000 0.898 362 R N 0.854 121.330 120.500 -0.040 0.000 2.536 362 R HA 0.553 4.892 4.340 -0.000 0.000 0.269 362 R C -1.220 175.106 176.300 0.043 0.000 1.113 362 R CA -0.319 55.775 56.100 -0.010 0.000 0.948 362 R CB 1.177 31.452 30.300 -0.042 0.000 1.237 362 R HN 0.611 nan 8.270 nan 0.000 0.441 363 S N 1.274 117.016 115.700 0.070 0.000 2.599 363 S HA 0.713 5.183 4.470 -0.000 0.000 0.287 363 S C 0.561 175.201 174.600 0.068 0.000 1.105 363 S CA -0.187 58.077 58.200 0.106 0.000 0.899 363 S CB 2.008 65.323 63.200 0.191 0.000 1.100 363 S HN 1.152 nan 8.310 nan 0.000 0.482 364 G N 0.392 109.236 108.800 0.072 0.000 2.155 364 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.257 364 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.257 364 G C -0.053 174.885 174.900 0.064 0.000 0.983 364 G CA 0.559 45.691 45.100 0.053 0.000 0.676 364 G HN 1.439 nan 8.290 nan 0.000 0.528 365 L N -1.990 119.279 121.223 0.077 0.000 2.469 365 L HA 0.936 5.276 4.340 -0.000 0.000 0.253 365 L C 0.414 177.352 176.870 0.115 0.000 1.143 365 L CA -0.558 54.334 54.840 0.086 0.000 0.804 365 L CB 1.296 43.405 42.059 0.083 0.000 1.214 365 L HN 0.675 nan 8.230 nan 0.000 0.476 366 A N -0.221 122.678 122.820 0.131 0.000 2.380 366 A HA 0.833 5.153 4.320 -0.000 0.000 0.315 366 A C -0.172 177.523 177.584 0.185 0.000 1.101 366 A CA -0.137 51.994 52.037 0.157 0.000 0.771 366 A CB 1.331 20.427 19.000 0.159 0.000 1.287 366 A HN 1.030 nan 8.150 nan 0.000 0.436 367 G N -1.002 107.916 108.800 0.197 0.000 2.454 367 G HA2 0.654 4.614 3.960 -0.000 0.000 0.329 367 G HA3 0.654 4.614 3.960 -0.000 0.000 0.329 367 G C -0.287 174.742 174.900 0.215 0.000 1.177 367 G CA 0.018 45.251 45.100 0.222 0.000 0.951 367 G HN 2.031 nan 8.290 nan 0.000 0.485 368 C N -1.451 117.991 119.300 0.236 0.000 3.321 368 C HA 0.818 5.278 4.460 -0.000 0.000 0.329 368 C C -0.973 174.162 174.990 0.241 0.000 1.394 368 C CA -0.889 58.258 59.018 0.215 0.000 1.291 368 C CB 1.125 28.981 27.740 0.193 0.000 1.606 368 C HN 0.709 nan 8.230 nan 0.000 0.463 369 V N 1.229 121.262 119.914 0.198 0.000 2.604 369 V HA 0.829 4.949 4.120 -0.000 0.000 0.305 369 V C -0.632 175.574 176.094 0.188 0.000 1.043 369 V CA -0.283 62.130 62.300 0.190 0.000 0.888 369 V CB 1.739 33.623 31.823 0.103 0.000 0.995 369 V HN 0.921 nan 8.190 nan 0.000 0.429 370 V N 2.484 122.550 119.914 0.253 0.000 2.668 370 V HA 0.701 4.821 4.120 -0.000 0.000 0.304 370 V C 0.687 176.887 176.094 0.177 0.000 1.071 370 V CA 0.015 62.423 62.300 0.180 0.000 0.894 370 V CB 1.501 33.402 31.823 0.130 0.000 1.008 370 V HN 1.195 nan 8.190 nan 0.000 0.425 371 G N 3.040 111.895 108.800 0.091 0.000 2.323 371 G HA2 0.086 4.046 3.960 -0.000 0.000 0.292 371 G HA3 0.086 4.046 3.960 -0.000 0.000 0.292 371 G C 1.237 176.159 174.900 0.036 0.000 1.040 371 G CA 0.951 46.087 45.100 0.060 0.000 0.942 371 G HN 2.525 nan 8.290 nan 0.000 0.506 372 G N -2.172 106.643 108.800 0.024 0.000 2.168 372 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.263 372 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.263 372 G C 0.356 175.210 174.900 -0.078 0.000 0.977 372 G CA 0.786 45.873 45.100 -0.022 0.000 0.659 372 G HN 1.420 nan 8.290 nan 0.000 0.533 373 L N -0.238 120.951 121.223 -0.058 0.000 2.334 373 L HA 0.757 5.097 4.340 -0.000 0.000 0.276 373 L C 0.161 176.927 176.870 -0.172 0.000 1.014 373 L CA -1.337 53.383 54.840 -0.200 0.000 0.815 373 L CB 1.760 43.651 42.059 -0.280 0.000 1.268 373 L HN 0.100 nan 8.230 nan 0.000 0.428 374 L N 2.458 123.514 121.223 -0.279 0.000 2.292 374 L HA 0.430 4.770 4.340 -0.000 0.000 0.284 374 L C -1.227 175.532 176.870 -0.186 0.000 1.065 374 L CA 0.277 55.027 54.840 -0.150 0.000 0.806 374 L CB 0.548 42.484 42.059 -0.206 0.000 1.175 374 L HN 0.250 nan 8.230 nan 0.000 0.431 375 Y N 3.778 124.144 120.300 0.110 0.000 2.377 375 Y HA 0.727 5.277 4.550 -0.000 0.000 0.339 375 Y C 0.215 176.254 175.900 0.233 0.000 1.011 375 Y CA -0.644 57.561 58.100 0.174 0.000 1.093 375 Y CB 1.965 40.488 38.460 0.105 0.000 1.201 375 Y HN 0.729 nan 8.280 nan 0.000 0.455 376 A N 3.087 126.166 122.820 0.432 0.000 2.287 376 A HA 0.769 5.089 4.320 -0.000 0.000 0.317 376 A C -1.403 176.316 177.584 0.225 0.000 1.220 376 A CA -0.629 51.592 52.037 0.306 0.000 0.835 376 A CB 0.310 19.459 19.000 0.248 0.000 1.180 376 A HN 0.513 nan 8.150 nan 0.000 0.500 377 V N 2.680 122.705 119.914 0.186 0.000 2.444 377 V HA 0.762 4.882 4.120 -0.000 0.000 0.294 377 V C 0.933 177.078 176.094 0.085 0.000 1.022 377 V CA 0.352 62.744 62.300 0.154 0.000 0.850 377 V CB 0.379 32.321 31.823 0.198 0.000 0.992 377 V HN 2.082 nan 8.190 nan 0.000 0.426 378 G N 3.572 112.388 108.800 0.027 0.000 2.569 378 G HA2 0.322 4.282 3.960 -0.000 0.000 0.259 378 G HA3 0.322 4.282 3.960 -0.000 0.000 0.259 378 G C 0.639 175.544 174.900 0.008 0.000 1.263 378 G CA 0.114 45.209 45.100 -0.008 0.000 0.928 378 G HN 2.557 nan 8.290 nan 0.000 0.572 379 G N -0.945 107.861 108.800 0.011 0.000 2.466 379 G HA2 0.383 4.343 3.960 -0.000 0.000 0.218 379 G HA3 0.383 4.343 3.960 -0.000 0.000 0.218 379 G C -0.065 174.835 174.900 -0.000 0.000 1.237 379 G CA 1.275 46.384 45.100 0.016 0.000 0.954 379 G HN 2.372 nan 8.290 nan 0.000 0.580 380 R N -0.282 120.220 120.500 0.004 0.000 2.664 380 R HA 0.532 4.872 4.340 -0.000 0.000 0.266 380 R C -1.949 174.356 176.300 0.009 0.000 1.046 380 R CA -0.565 55.535 56.100 -0.000 0.000 0.885 380 R CB 1.360 31.657 30.300 -0.005 0.000 1.254 380 R HN 0.826 nan 8.270 nan 0.000 0.465 381 N N 2.089 120.790 118.700 0.002 0.000 2.479 381 N HA 0.237 4.977 4.740 -0.000 0.000 0.261 381 N C -1.789 173.731 175.510 0.018 0.000 0.979 381 N CA -0.544 52.510 53.050 0.007 0.000 0.930 381 N CB 1.310 39.786 38.487 -0.018 0.000 1.172 381 N HN 0.596 nan 8.380 nan 0.000 0.499 382 N N 1.987 120.722 118.700 0.059 0.000 2.443 382 N HA 0.536 5.276 4.740 -0.000 0.000 0.269 382 N C -1.505 174.056 175.510 0.086 0.000 0.985 382 N CA -0.198 52.897 53.050 0.075 0.000 0.921 382 N CB 0.846 39.387 38.487 0.089 0.000 1.195 382 N HN 0.593 nan 8.380 nan 0.000 0.492 383 S N 2.401 118.112 115.700 0.019 0.000 2.661 383 S HA 0.540 5.010 4.470 -0.000 0.000 0.268 383 S C -2.500 172.080 174.600 -0.034 0.000 1.162 383 S CA -0.888 57.295 58.200 -0.028 0.000 0.817 383 S CB 1.190 64.354 63.200 -0.060 0.000 1.141 383 S HN 0.212 nan 8.310 nan 0.000 0.477 384 P HA 0.104 nan 4.420 nan 0.000 0.228 384 P C 0.149 177.425 177.300 -0.039 0.000 1.151 384 P CA 1.014 64.087 63.100 -0.047 0.000 0.770 384 P CB -0.109 31.556 31.700 -0.058 0.000 0.786 385 D N -0.707 119.669 120.400 -0.039 0.000 2.325 385 D HA 0.280 4.920 4.640 -0.000 0.000 0.225 385 D C 0.759 177.043 176.300 -0.026 0.000 1.096 385 D CA 0.285 54.265 54.000 -0.033 0.000 0.844 385 D CB -0.176 40.602 40.800 -0.037 0.000 0.925 385 D HN 0.061 nan 8.370 nan 0.000 0.513 386 G N 0.326 109.112 108.800 -0.022 0.000 2.392 386 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.677 386 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.677 386 G C -1.178 173.715 174.900 -0.012 0.000 1.334 386 G CA -0.948 44.142 45.100 -0.017 0.000 0.961 386 G HN 0.190 nan 8.290 nan 0.000 0.616 387 N N 0.219 118.913 118.700 -0.010 0.000 2.524 387 N HA 0.676 5.416 4.740 -0.000 0.000 0.261 387 N C -0.248 175.260 175.510 -0.003 0.000 0.998 387 N CA 0.286 53.331 53.050 -0.008 0.000 0.915 387 N CB 1.436 39.912 38.487 -0.018 0.000 1.187 387 N HN 1.158 nan 8.380 nan 0.000 0.507 388 T N -0.039 114.516 114.554 0.001 0.000 2.881 388 T HA 0.455 4.805 4.350 -0.000 0.000 0.290 388 T C -0.678 174.028 174.700 0.009 0.000 1.000 388 T CA -0.953 61.154 62.100 0.012 0.000 0.978 388 T CB 1.363 70.235 68.868 0.006 0.000 0.997 388 T HN 0.148 nan 8.240 nan 0.000 0.443 389 D N 1.915 122.334 120.400 0.031 0.000 2.339 389 D HA 0.393 5.033 4.640 -0.000 0.000 0.245 389 D C -0.170 176.106 176.300 -0.040 0.000 1.115 389 D CA -0.065 53.942 54.000 0.011 0.000 0.917 389 D CB 1.700 42.538 40.800 0.063 0.000 1.192 389 D HN 0.576 nan 8.370 nan 0.000 0.428 390 S N -0.554 115.114 115.700 -0.053 0.000 2.472 390 S HA 0.278 4.748 4.470 -0.000 0.000 0.303 390 S C 0.618 175.151 174.600 -0.112 0.000 1.099 390 S CA -0.707 57.449 58.200 -0.074 0.000 1.077 390 S CB 0.801 63.971 63.200 -0.050 0.000 1.031 390 S HN 0.354 nan 8.310 nan 0.000 0.487 391 S N 3.264 118.879 115.700 -0.143 0.000 2.572 391 S HA 0.458 4.928 4.470 -0.000 0.000 0.228 391 S C 0.635 175.143 174.600 -0.152 0.000 0.963 391 S CA -0.195 57.891 58.200 -0.191 0.000 0.939 391 S CB -0.087 62.977 63.200 -0.227 0.000 0.804 391 S HN 0.912 nan 8.310 nan 0.000 0.480 392 A N 1.501 124.272 122.820 -0.082 0.000 2.407 392 A HA 0.661 4.981 4.320 -0.000 0.000 0.248 392 A C -0.442 177.157 177.584 0.026 0.000 1.082 392 A CA -0.421 51.601 52.037 -0.026 0.000 0.785 392 A CB 0.255 19.242 19.000 -0.023 0.000 1.020 392 A HN 0.634 nan 8.150 nan 0.000 0.489 393 L N 2.073 123.352 121.223 0.093 0.000 2.376 393 L HA 0.572 4.912 4.340 -0.000 0.000 0.275 393 L C -1.379 175.592 176.870 0.167 0.000 0.987 393 L CA -0.121 54.816 54.840 0.161 0.000 0.828 393 L CB 1.803 43.980 42.059 0.198 0.000 1.249 393 L HN 0.705 nan 8.230 nan 0.000 0.409 394 D N 3.790 124.323 120.400 0.221 0.000 2.575 394 D HA 0.508 5.148 4.640 -0.000 0.000 0.236 394 D C -1.184 175.353 176.300 0.395 0.000 1.075 394 D CA -0.159 54.011 54.000 0.283 0.000 0.860 394 D CB 2.273 43.184 40.800 0.184 0.000 1.475 394 D HN 0.716 nan 8.370 nan 0.000 0.474 395 C N 1.229 120.697 119.300 0.280 0.000 2.408 395 C HA 0.700 5.160 4.460 -0.000 0.000 0.321 395 C C -0.817 174.082 174.990 -0.151 0.000 1.245 395 C CA -0.863 58.073 59.018 -0.136 0.000 1.523 395 C CB -0.218 27.214 27.740 -0.513 0.000 2.178 395 C HN 0.617 nan 8.230 nan 0.000 0.488 396 Y N 4.297 124.178 120.300 -0.697 0.000 2.335 396 Y HA 0.509 5.059 4.550 -0.000 0.000 0.338 396 Y C -0.191 175.328 175.900 -0.635 0.000 0.977 396 Y CA -0.436 57.044 58.100 -1.032 0.000 1.114 396 Y CB 0.836 38.222 38.460 -1.790 0.000 1.182 396 Y HN 0.888 nan 8.280 nan 0.000 0.463 397 N N 8.736 126.804 118.700 -1.054 0.000 2.462 397 N HA 0.368 5.108 4.740 -0.000 0.000 0.242 397 N C -2.867 172.018 175.510 -1.041 0.000 1.010 397 N CA -2.297 50.283 53.050 -0.783 0.000 0.939 397 N CB 1.112 39.322 38.487 -0.462 0.000 1.127 397 N HN 0.381 nan 8.380 nan 0.000 0.509 401 N N 1.606 120.140 118.700 -0.278 0.000 2.740 401 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 401 N C -0.694 174.783 175.510 -0.055 0.000 1.062 401 N CA 1.209 54.191 53.050 -0.114 0.000 0.704 401 N CB -1.258 37.283 38.487 0.091 0.000 0.968 401 N HN 0.893 nan 8.380 nan 0.000 0.547 402 Q N -0.560 119.066 119.800 -0.290 0.000 2.375 402 Q HA 0.429 4.769 4.340 -0.000 0.000 0.271 402 Q C -0.810 175.098 176.000 -0.153 0.000 1.074 402 Q CA -0.703 55.047 55.803 -0.088 0.000 0.808 402 Q CB 1.077 29.781 28.738 -0.057 0.000 1.327 402 Q HN 0.297 nan 8.270 nan 0.000 0.441 403 W N 0.923 122.290 121.300 0.113 0.000 2.376 403 W HA 0.435 5.095 4.660 -0.000 0.000 0.322 403 W C -0.057 176.480 176.519 0.030 0.000 1.160 403 W CA -0.133 57.272 57.345 0.100 0.000 1.218 403 W CB 1.563 31.098 29.460 0.124 0.000 1.205 403 W HN 0.369 nan 8.180 nan 0.000 0.559 404 S N 3.341 119.205 115.700 0.274 0.000 2.557 404 S HA 0.455 4.925 4.470 -0.000 0.000 0.291 404 S C -2.600 172.110 174.600 0.183 0.000 1.116 404 S CA -1.338 56.961 58.200 0.165 0.000 0.992 404 S CB 1.744 64.989 63.200 0.076 0.000 1.028 404 S HN 0.085 nan 8.310 nan 0.000 0.484 405 P HA 0.357 nan 4.420 nan 0.000 0.271 405 P C -0.771 176.613 177.300 0.140 0.000 1.218 405 P CA -0.261 62.916 63.100 0.129 0.000 0.780 405 P CB 0.355 32.110 31.700 0.092 0.000 0.901 406 C N 1.438 120.831 119.300 0.155 0.000 2.871 406 C HA 0.782 5.242 4.460 -0.000 0.000 0.351 406 C C 0.544 175.651 174.990 0.195 0.000 1.338 406 C CA -0.580 58.548 59.018 0.184 0.000 1.686 406 C CB 1.319 29.160 27.740 0.167 0.000 2.135 406 C HN 0.594 nan 8.230 nan 0.000 0.476 407 A N 2.929 125.913 122.820 0.273 0.000 2.511 407 A HA 0.479 4.799 4.320 -0.000 0.000 0.242 407 A C -1.919 175.895 177.584 0.384 0.000 1.069 407 A CA -0.201 52.025 52.037 0.316 0.000 0.763 407 A CB -0.537 18.707 19.000 0.406 0.000 1.001 407 A HN 0.708 nan 8.150 nan 0.000 0.498 411 V N 2.583 122.311 119.914 -0.309 0.000 3.087 411 V HA 0.706 4.825 4.120 -0.000 0.000 0.306 411 V C -3.076 172.829 176.094 -0.316 0.000 1.187 411 V CA -2.034 60.090 62.300 -0.293 0.000 0.999 411 V CB 2.149 33.794 31.823 -0.296 0.000 1.049 411 V HN 0.172 nan 8.190 nan 0.000 0.431 412 P HA 0.413 nan 4.420 nan 0.000 0.271 412 P C -1.390 175.887 177.300 -0.039 0.000 1.218 412 P CA -0.057 62.885 63.100 -0.263 0.000 0.780 412 P CB 0.249 31.688 31.700 -0.435 0.000 0.901 413 R N 1.591 122.074 120.500 -0.028 0.000 2.680 413 R HA 0.280 4.619 4.340 -0.000 0.000 0.278 413 R C -0.645 175.673 176.300 0.029 0.000 1.582 413 R CA -0.660 55.476 56.100 0.059 0.000 1.177 413 R CB 0.655 30.965 30.300 0.017 0.000 1.232 413 R HN 0.379 nan 8.270 nan 0.000 0.528 414 N N 1.323 120.038 118.700 0.024 0.000 2.529 414 N HA 0.109 4.849 4.740 -0.000 0.000 0.278 414 N C -0.162 175.360 175.510 0.019 0.000 1.146 414 N CA 0.018 53.074 53.050 0.009 0.000 0.980 414 N CB 0.562 39.041 38.487 -0.014 0.000 1.124 414 N HN 0.459 nan 8.380 nan 0.000 0.458 415 R N 0.302 120.820 120.500 0.031 0.000 3.336 415 R HA -0.188 4.152 4.340 -0.000 0.000 0.260 415 R C -0.175 176.167 176.300 0.070 0.000 1.032 415 R CA 0.254 56.383 56.100 0.048 0.000 0.693 415 R CB -1.989 28.332 30.300 0.035 0.000 1.134 415 R HN 0.618 nan 8.270 nan 0.000 0.433 416 I N -0.067 120.548 120.570 0.075 0.000 2.823 416 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 416 I C 0.942 177.125 176.117 0.111 0.000 1.091 416 I CA 0.292 61.646 61.300 0.089 0.000 1.365 416 I CB 0.828 38.873 38.000 0.076 0.000 1.427 416 I HN 0.258 nan 8.210 nan 0.000 0.583 417 G N 5.310 114.185 108.800 0.125 0.000 2.448 417 G HA2 0.585 4.545 3.960 -0.000 0.000 0.324 417 G HA3 0.585 4.545 3.960 -0.000 0.000 0.324 417 G C -1.238 173.768 174.900 0.175 0.000 1.203 417 G CA -0.413 44.778 45.100 0.151 0.000 0.954 417 G HN 0.703 nan 8.290 nan 0.000 0.480 418 V N -0.369 119.659 119.914 0.190 0.000 2.925 418 V HA 1.041 5.161 4.120 -0.000 0.000 0.311 418 V C 0.011 176.235 176.094 0.216 0.000 1.104 418 V CA -0.215 62.215 62.300 0.217 0.000 0.954 418 V CB 1.675 33.627 31.823 0.214 0.000 1.022 418 V HN 1.415 nan 8.190 nan 0.000 0.427 419 G N 1.539 110.484 108.800 0.242 0.000 2.690 419 G HA2 0.664 4.624 3.960 -0.000 0.000 0.291 419 G HA3 0.664 4.624 3.960 -0.000 0.000 0.291 419 G C -1.738 173.313 174.900 0.250 0.000 1.403 419 G CA -0.760 44.467 45.100 0.212 0.000 0.864 419 G HN 1.145 nan 8.290 nan 0.000 0.480 420 V N 1.126 121.156 119.914 0.194 0.000 2.417 420 V HA 0.592 4.712 4.120 -0.000 0.000 0.291 420 V C -0.331 175.858 176.094 0.158 0.000 1.024 420 V CA -0.463 61.953 62.300 0.194 0.000 0.861 420 V CB 1.157 33.054 31.823 0.122 0.000 0.985 420 V HN 0.581 nan 8.190 nan 0.000 0.436 421 I N 3.261 123.967 120.570 0.226 0.000 2.533 421 I HA 0.481 4.651 4.170 -0.000 0.000 0.290 421 I C -0.455 175.693 176.117 0.052 0.000 1.056 421 I CA -0.743 60.627 61.300 0.117 0.000 1.057 421 I CB 2.057 40.090 38.000 0.055 0.000 1.240 421 I HN 0.520 nan 8.210 nan 0.000 0.423 422 D N 4.880 125.242 120.400 -0.064 0.000 2.701 422 D HA -0.191 4.449 4.640 -0.000 0.000 0.235 422 D C 1.148 177.149 176.300 -0.498 0.000 1.155 422 D CA 1.815 55.690 54.000 -0.208 0.000 0.649 422 D CB -1.022 39.676 40.800 -0.171 0.000 1.050 422 D HN 1.195 nan 8.370 nan 0.000 0.425 423 G N -0.685 107.943 108.800 -0.287 0.000 2.162 423 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 423 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 423 G C 0.078 174.860 174.900 -0.197 0.000 0.976 423 G CA 0.575 45.524 45.100 -0.253 0.000 0.655 423 G HN 0.663 nan 8.290 nan 0.000 0.533 424 H N -0.582 118.477 119.070 -0.019 0.000 2.529 424 H HA 0.630 5.186 4.556 -0.000 0.000 0.348 424 H C 0.418 175.708 175.328 -0.064 0.000 1.152 424 H CA -1.213 54.762 56.048 -0.122 0.000 1.202 424 H CB 1.185 30.834 29.762 -0.188 0.000 1.562 424 H HN 0.198 nan 8.280 nan 0.000 0.515 425 I N 2.847 123.390 120.570 -0.046 0.000 2.315 425 I HA 0.120 4.290 4.170 -0.000 0.000 0.291 425 I C -0.565 175.544 176.117 -0.013 0.000 1.006 425 I CA -0.516 60.785 61.300 0.001 0.000 1.265 425 I CB 0.397 38.328 38.000 -0.116 0.000 1.387 425 I HN 0.311 nan 8.210 nan 0.000 0.475 426 Y N 4.848 125.246 120.300 0.162 0.000 2.335 426 Y HA 0.579 5.128 4.550 -0.000 0.000 0.339 426 Y C 0.452 176.492 175.900 0.234 0.000 0.987 426 Y CA -0.684 57.535 58.100 0.200 0.000 1.140 426 Y CB 1.618 40.151 38.460 0.121 0.000 1.173 426 Y HN 0.577 nan 8.280 nan 0.000 0.486 427 A N 3.612 126.665 122.820 0.388 0.000 2.288 427 A HA 0.746 5.066 4.320 -0.000 0.000 0.320 427 A C -0.816 176.870 177.584 0.170 0.000 1.217 427 A CA -0.650 51.534 52.037 0.245 0.000 0.840 427 A CB 0.428 19.505 19.000 0.128 0.000 1.179 427 A HN 0.738 nan 8.150 nan 0.000 0.504 428 V N 1.419 121.423 119.914 0.149 0.000 2.735 428 V HA 0.928 5.048 4.120 -0.000 0.000 0.310 428 V C 0.520 176.659 176.094 0.075 0.000 1.061 428 V CA 0.466 62.832 62.300 0.109 0.000 0.913 428 V CB 0.758 32.668 31.823 0.145 0.000 1.005 428 V HN 2.734 nan 8.190 nan 0.000 0.428 429 G N 2.962 111.792 108.800 0.051 0.000 2.564 429 G HA2 0.323 4.283 3.960 -0.000 0.000 0.273 429 G HA3 0.323 4.283 3.960 -0.000 0.000 0.273 429 G C 1.221 176.220 174.900 0.165 0.000 1.242 429 G CA 0.555 45.712 45.100 0.095 0.000 0.951 429 G HN 3.225 nan 8.290 nan 0.000 0.564 430 G N -2.362 106.512 108.800 0.122 0.000 2.760 430 G HA2 0.432 4.391 3.960 -0.000 0.000 0.246 430 G HA3 0.432 4.391 3.960 -0.000 0.000 0.246 430 G C 0.176 175.076 174.900 -0.000 0.000 1.359 430 G CA 0.986 46.144 45.100 0.097 0.000 0.861 430 G HN 2.855 nan 8.290 nan 0.000 0.541 431 S N -1.312 114.334 115.700 -0.090 0.000 2.568 431 S HA 0.755 5.225 4.470 -0.000 0.000 0.293 431 S C -0.726 173.803 174.600 -0.118 0.000 1.089 431 S CA -0.009 58.002 58.200 -0.315 0.000 0.945 431 S CB 2.189 65.169 63.200 -0.367 0.000 1.077 431 S HN 1.541 nan 8.310 nan 0.000 0.485 432 H N 0.535 119.415 119.070 -0.317 0.000 2.970 432 H HA 0.489 5.045 4.556 -0.000 0.000 0.315 432 H C 1.008 176.255 175.328 -0.135 0.000 0.992 432 H CA -0.081 55.899 56.048 -0.114 0.000 1.363 432 H CB 0.332 30.115 29.762 0.035 0.000 1.532 432 H HN 1.255 nan 8.280 nan 0.000 0.514 433 G N 2.510 111.245 108.800 -0.108 0.000 2.622 433 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.307 433 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.307 433 G C 1.084 175.880 174.900 -0.174 0.000 1.226 433 G CA 0.490 45.483 45.100 -0.178 0.000 0.997 433 G HN 0.675 nan 8.290 nan 0.000 0.551 434 C N 1.284 120.498 119.300 -0.143 0.000 2.626 434 C HA 0.449 4.909 4.460 -0.000 0.000 0.266 434 C C 1.374 176.342 174.990 -0.035 0.000 1.317 434 C CA -0.258 58.729 59.018 -0.051 0.000 1.716 434 C CB -1.751 25.995 27.740 0.011 0.000 1.819 434 C HN 0.380 nan 8.230 nan 0.000 0.578 435 I N 1.433 121.901 120.570 -0.170 0.000 2.416 435 I HA 0.115 4.285 4.170 -0.000 0.000 0.288 435 I C -0.320 175.570 176.117 -0.379 0.000 1.051 435 I CA 0.243 61.447 61.300 -0.160 0.000 1.375 435 I CB 0.285 38.191 38.000 -0.157 0.000 1.407 435 I HN 0.266 nan 8.210 nan 0.000 0.516 436 H N 5.045 123.973 119.070 -0.237 0.000 2.581 436 H HA 0.344 4.900 4.556 -0.000 0.000 0.308 436 H C -0.387 174.830 175.328 -0.184 0.000 1.040 436 H CA -0.532 55.385 56.048 -0.218 0.000 1.231 436 H CB 0.244 29.925 29.762 -0.135 0.000 1.396 436 H HN 0.388 nan 8.280 nan 0.000 0.467 437 H N 1.986 121.078 119.070 0.035 0.000 2.652 437 H HA 0.007 4.563 4.556 -0.000 0.000 0.349 437 H C 0.755 176.066 175.328 -0.029 0.000 1.099 437 H CA -0.143 55.905 56.048 -0.000 0.000 1.417 437 H CB 0.978 30.729 29.762 -0.019 0.000 1.457 437 H HN 0.762 nan 8.280 nan 0.000 0.568 438 N N 0.068 118.814 118.700 0.078 0.000 2.254 438 N HA -0.078 4.662 4.740 -0.000 0.000 0.190 438 N C 0.156 175.623 175.510 -0.070 0.000 1.107 438 N CA -0.281 52.742 53.050 -0.045 0.000 0.869 438 N CB 0.122 38.553 38.487 -0.093 0.000 0.983 438 N HN 0.377 nan 8.380 nan 0.000 0.487 439 S N -0.287 115.407 115.700 -0.011 0.000 2.593 439 S HA 0.525 4.995 4.470 -0.000 0.000 0.269 439 S C 0.017 174.595 174.600 -0.038 0.000 1.334 439 S CA -0.641 57.535 58.200 -0.039 0.000 1.015 439 S CB 1.230 64.385 63.200 -0.074 0.000 0.912 439 S HN -0.027 nan 8.310 nan 0.000 0.541 440 V N 2.183 122.106 119.914 0.015 0.000 2.808 440 V HA 0.608 4.727 4.120 -0.000 0.000 0.308 440 V C -0.578 175.574 176.094 0.097 0.000 1.099 440 V CA -0.730 61.620 62.300 0.083 0.000 0.920 440 V CB 1.666 33.596 31.823 0.177 0.000 1.014 440 V HN 1.107 nan 8.190 nan 0.000 0.425 441 E N 3.667 123.943 120.200 0.126 0.000 2.367 441 E HA 0.730 5.080 4.350 -0.000 0.000 0.273 441 E C -1.144 175.635 176.600 0.298 0.000 0.903 441 E CA -1.213 55.297 56.400 0.184 0.000 0.764 441 E CB 3.185 32.958 29.700 0.121 0.000 1.252 441 E HN 0.534 nan 8.360 nan 0.000 0.446 442 R N 1.798 122.409 120.500 0.186 0.000 2.534 442 R HA 0.288 4.628 4.340 -0.000 0.000 0.301 442 R C -1.853 174.305 176.300 -0.237 0.000 0.961 442 R CA -0.741 55.228 56.100 -0.218 0.000 0.871 442 R CB 1.337 31.322 30.300 -0.525 0.000 1.170 442 R HN 0.703 nan 8.270 nan 0.000 0.446 443 Y N 1.944 121.765 120.300 -0.798 0.000 2.330 443 Y HA 0.369 4.919 4.550 -0.000 0.000 0.336 443 Y C -0.694 174.781 175.900 -0.709 0.000 1.036 443 Y CA -0.152 57.239 58.100 -1.181 0.000 1.125 443 Y CB 1.519 38.796 38.460 -1.972 0.000 1.194 443 Y HN 0.743 nan 8.280 nan 0.000 0.469 444 E N 7.206 126.709 120.200 -1.161 0.000 2.073 444 E HA 0.340 4.690 4.350 -0.000 0.000 0.269 444 E C -2.723 173.263 176.600 -1.024 0.000 0.917 444 E CA -2.272 53.598 56.400 -0.884 0.000 0.757 444 E CB 0.726 30.002 29.700 -0.707 0.000 1.111 444 E HN 0.619 nan 8.360 nan 0.000 0.410 445 P HA -0.169 nan 4.420 nan 0.000 0.216 445 P C 1.679 178.847 177.300 -0.220 0.000 1.150 445 P CA 2.241 65.120 63.100 -0.367 0.000 0.843 445 P CB 0.354 32.048 31.700 -0.010 0.000 0.787 446 E N 0.393 120.487 120.200 -0.176 0.000 2.153 446 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 446 E C 1.928 178.453 176.600 -0.125 0.000 0.988 446 E CA 1.248 57.586 56.400 -0.104 0.000 0.811 446 E CB -1.094 28.565 29.700 -0.067 0.000 0.746 446 E HN 0.355 nan 8.360 nan 0.000 0.466 447 R N -0.921 119.453 120.500 -0.211 0.000 2.397 447 R HA 0.133 4.473 4.340 -0.000 0.000 0.241 447 R C 0.117 176.306 176.300 -0.185 0.000 0.914 447 R CA 0.439 56.434 56.100 -0.175 0.000 1.071 447 R CB 0.327 30.519 30.300 -0.180 0.000 1.116 447 R HN 0.367 nan 8.270 nan 0.000 0.524 448 D N 2.782 123.012 120.400 -0.285 0.000 2.735 448 D HA -0.199 4.441 4.640 -0.000 0.000 0.235 448 D C -0.798 175.444 176.300 -0.096 0.000 1.175 448 D CA 1.222 55.128 54.000 -0.158 0.000 0.683 448 D CB -0.569 40.278 40.800 0.078 0.000 1.008 448 D HN 0.617 nan 8.370 nan 0.000 0.416 449 E N -0.346 119.633 120.200 -0.367 0.000 2.356 449 E HA 0.513 4.863 4.350 -0.000 0.000 0.275 449 E C -0.995 175.480 176.600 -0.210 0.000 0.904 449 E CA -1.078 55.244 56.400 -0.129 0.000 0.757 449 E CB 0.757 30.407 29.700 -0.083 0.000 1.232 449 E HN 0.153 nan 8.360 nan 0.000 0.442 450 W N 0.290 121.619 121.300 0.048 0.000 2.512 450 W HA 0.607 5.266 4.660 -0.000 0.000 0.335 450 W C 0.395 176.893 176.519 -0.034 0.000 1.088 450 W CA 0.201 57.566 57.345 0.032 0.000 1.236 450 W CB 1.357 30.855 29.460 0.064 0.000 1.307 450 W HN 0.773 nan 8.180 nan 0.000 0.567 451 H N 1.787 120.982 119.070 0.208 0.000 2.771 451 H HA 0.632 5.188 4.556 -0.000 0.000 0.361 451 H C -1.299 174.097 175.328 0.114 0.000 1.108 451 H CA -1.439 54.670 56.048 0.102 0.000 1.201 451 H CB 1.491 31.259 29.762 0.010 0.000 1.681 451 H HN 0.591 nan 8.280 nan 0.000 0.534 452 L N 3.457 124.734 121.223 0.089 0.000 2.416 452 L HA 0.525 4.865 4.340 -0.000 0.000 0.272 452 L C 0.872 177.807 176.870 0.107 0.000 1.161 452 L CA 0.547 55.437 54.840 0.084 0.000 0.845 452 L CB 0.874 42.966 42.059 0.056 0.000 1.119 452 L HN 0.933 nan 8.230 nan 0.000 0.464 453 V N 1.861 121.859 119.914 0.140 0.000 3.221 453 V HA 0.883 5.003 4.120 -0.000 0.000 0.305 453 V C 0.182 176.408 176.094 0.220 0.000 1.263 453 V CA -0.656 61.764 62.300 0.199 0.000 1.048 453 V CB 0.818 32.809 31.823 0.279 0.000 1.203 453 V HN 0.983 nan 8.190 nan 0.000 0.476 454 A N 2.194 125.206 122.820 0.320 0.000 2.477 454 A HA 0.628 4.947 4.320 -0.000 0.000 0.246 454 A C -1.795 176.024 177.584 0.392 0.000 1.078 454 A CA -0.835 51.417 52.037 0.358 0.000 0.770 454 A CB -0.841 18.440 19.000 0.467 0.000 1.011 454 A HN 0.842 nan 8.150 nan 0.000 0.494 458 T N 1.156 115.609 114.554 -0.168 0.000 2.861 458 T HA 0.486 4.836 4.350 -0.000 0.000 0.287 458 T C -0.298 174.319 174.700 -0.139 0.000 1.003 458 T CA -0.577 61.445 62.100 -0.129 0.000 0.977 458 T CB 2.427 71.234 68.868 -0.102 0.000 0.996 458 T HN -0.004 nan 8.240 nan 0.000 0.448 459 R N 2.122 122.559 120.500 -0.104 0.000 2.489 459 R HA 0.436 4.776 4.340 -0.000 0.000 0.287 459 R C -0.011 176.258 176.300 -0.051 0.000 1.053 459 R CA -0.009 56.052 56.100 -0.066 0.000 1.036 459 R CB 0.473 30.742 30.300 -0.052 0.000 0.966 459 R HN 0.426 nan 8.270 nan 0.000 0.432 460 R N 3.605 124.102 120.500 -0.005 0.000 2.518 460 R HA 0.322 4.662 4.340 -0.000 0.000 0.296 460 R C -0.573 175.779 176.300 0.086 0.000 1.080 460 R CA -0.558 55.562 56.100 0.033 0.000 0.922 460 R CB 1.311 31.614 30.300 0.006 0.000 1.184 460 R HN 0.619 nan 8.270 nan 0.000 0.445 461 I N -1.608 119.054 120.570 0.153 0.000 2.648 461 I HA 0.759 4.929 4.170 -0.000 0.000 0.304 461 I C 0.832 177.048 176.117 0.164 0.000 1.009 461 I CA -0.240 61.147 61.300 0.146 0.000 1.114 461 I CB 2.078 40.155 38.000 0.128 0.000 1.293 461 I HN 0.702 nan 8.210 nan 0.000 0.449 462 G N 3.729 112.600 108.800 0.119 0.000 2.246 462 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.273 462 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.273 462 G C -0.173 174.798 174.900 0.120 0.000 1.055 462 G CA 0.342 45.511 45.100 0.115 0.000 0.851 462 G HN 0.889 nan 8.290 nan 0.000 0.500 463 V N -0.010 119.973 119.914 0.114 0.000 2.785 463 V HA 0.854 4.974 4.120 -0.000 0.000 0.300 463 V C 0.950 177.121 176.094 0.128 0.000 1.062 463 V CA 0.484 62.852 62.300 0.113 0.000 1.029 463 V CB 1.717 33.599 31.823 0.099 0.000 1.024 463 V HN 1.062 nan 8.190 nan 0.000 0.477 464 G N 4.116 113.002 108.800 0.143 0.000 2.448 464 G HA2 0.643 4.603 3.960 -0.000 0.000 0.324 464 G HA3 0.643 4.603 3.960 -0.000 0.000 0.324 464 G C -1.540 173.477 174.900 0.194 0.000 1.203 464 G CA -0.498 44.701 45.100 0.165 0.000 0.954 464 G HN 0.827 nan 8.290 nan 0.000 0.480 465 V N 0.138 120.174 119.914 0.204 0.000 2.789 465 V HA 0.884 5.004 4.120 -0.000 0.000 0.311 465 V C 0.036 176.266 176.094 0.225 0.000 1.073 465 V CA -0.421 62.016 62.300 0.228 0.000 0.921 465 V CB 1.557 33.512 31.823 0.219 0.000 1.009 465 V HN 1.330 nan 8.190 nan 0.000 0.426 466 A N 3.323 126.295 122.820 0.253 0.000 2.587 466 A HA 0.947 5.267 4.320 -0.000 0.000 0.293 466 A C -1.640 176.104 177.584 0.266 0.000 1.087 466 A CA -0.590 51.585 52.037 0.230 0.000 0.692 466 A CB 2.187 21.310 19.000 0.205 0.000 1.291 466 A HN 0.698 nan 8.150 nan 0.000 0.407 467 V N 0.979 121.015 119.914 0.203 0.000 2.540 467 V HA 0.702 4.822 4.120 -0.000 0.000 0.302 467 V C -1.185 175.009 176.094 0.168 0.000 1.035 467 V CA -0.465 61.939 62.300 0.173 0.000 0.873 467 V CB 1.438 33.316 31.823 0.091 0.000 0.992 467 V HN 0.879 nan 8.190 nan 0.000 0.428 468 L N 4.916 126.261 121.223 0.205 0.000 2.476 468 L HA 0.650 4.990 4.340 -0.000 0.000 0.269 468 L C -0.021 176.913 176.870 0.108 0.000 0.965 468 L CA 0.038 54.968 54.840 0.149 0.000 0.845 468 L CB 1.613 43.762 42.059 0.150 0.000 1.259 468 L HN 0.660 nan 8.230 nan 0.000 0.403 469 N N 4.770 123.504 118.700 0.056 0.000 2.725 469 N HA -0.243 4.497 4.740 -0.000 0.000 0.251 469 N C 0.131 175.635 175.510 -0.011 0.000 1.031 469 N CA 1.230 54.296 53.050 0.026 0.000 0.720 469 N CB -0.702 37.806 38.487 0.035 0.000 0.930 469 N HN 0.845 nan 8.380 nan 0.000 0.543 470 R N -3.099 117.385 120.500 -0.027 0.000 3.951 470 R HA -0.200 4.140 4.340 -0.000 0.000 0.352 470 R C -0.318 175.878 176.300 -0.173 0.000 1.178 470 R CA 1.027 57.080 56.100 -0.077 0.000 0.949 470 R CB -1.632 28.630 30.300 -0.063 0.000 1.452 470 R HN 0.407 nan 8.270 nan 0.000 0.540 471 L N 0.947 122.056 121.223 -0.190 0.000 2.334 471 L HA 0.599 4.939 4.340 -0.000 0.000 0.276 471 L C -0.015 176.618 176.870 -0.394 0.000 1.014 471 L CA -0.888 53.697 54.840 -0.424 0.000 0.815 471 L CB 1.727 43.471 42.059 -0.524 0.000 1.268 471 L HN 0.016 nan 8.230 nan 0.000 0.428 472 L N 2.616 123.519 121.223 -0.534 0.000 2.313 472 L HA 0.513 4.853 4.340 -0.000 0.000 0.283 472 L C -1.415 175.217 176.870 -0.397 0.000 1.013 472 L CA -0.311 54.344 54.840 -0.309 0.000 0.816 472 L CB 1.222 43.139 42.059 -0.237 0.000 1.236 472 L HN 0.380 nan 8.230 nan 0.000 0.419 473 Y N 3.832 124.164 120.300 0.054 0.000 2.341 473 Y HA 0.680 5.230 4.550 -0.000 0.000 0.337 473 Y C 0.289 176.322 175.900 0.222 0.000 1.014 473 Y CA -0.641 57.539 58.100 0.133 0.000 1.111 473 Y CB 1.962 40.477 38.460 0.091 0.000 1.194 473 Y HN 0.617 nan 8.280 nan 0.000 0.462 474 A N 3.236 126.302 122.820 0.410 0.000 2.318 474 A HA 0.806 5.126 4.320 -0.000 0.000 0.317 474 A C -1.386 176.339 177.584 0.235 0.000 1.159 474 A CA -0.662 51.556 52.037 0.302 0.000 0.799 474 A CB 0.641 19.785 19.000 0.240 0.000 1.194 474 A HN 0.530 nan 8.150 nan 0.000 0.479 475 V N 2.683 122.716 119.914 0.198 0.000 2.531 475 V HA 0.742 4.862 4.120 -0.000 0.000 0.301 475 V C 0.871 177.020 176.094 0.091 0.000 1.034 475 V CA 0.559 62.958 62.300 0.165 0.000 0.865 475 V CB 0.707 32.668 31.823 0.230 0.000 0.995 475 V HN 2.140 nan 8.190 nan 0.000 0.424 476 G N 3.675 112.495 108.800 0.033 0.000 2.601 476 G HA2 0.364 4.323 3.960 -0.000 0.000 0.252 476 G HA3 0.364 4.323 3.960 -0.000 0.000 0.252 476 G C 0.531 175.463 174.900 0.054 0.000 1.294 476 G CA -0.001 45.108 45.100 0.016 0.000 0.912 476 G HN 2.542 nan 8.290 nan 0.000 0.574 477 G N -2.447 106.404 108.800 0.085 0.000 2.447 477 G HA2 0.520 4.480 3.960 -0.000 0.000 0.220 477 G HA3 0.520 4.480 3.960 -0.000 0.000 0.220 477 G C -0.632 174.394 174.900 0.211 0.000 1.261 477 G CA 0.308 45.491 45.100 0.139 0.000 1.000 477 G HN 2.291 nan 8.290 nan 0.000 0.515 478 F N 1.471 121.450 119.950 0.050 0.000 2.557 478 F HA 0.596 5.123 4.527 -0.000 0.000 0.316 478 F C 0.486 176.312 175.800 0.043 0.000 1.141 478 F CA -0.316 57.710 58.000 0.045 0.000 0.922 478 F CB 1.968 41.021 39.000 0.087 0.000 1.194 478 F HN 0.599 nan 8.300 nan 0.000 0.443 479 D N 2.194 122.230 120.400 -0.607 0.000 2.340 479 D HA 0.312 4.952 4.640 -0.000 0.000 0.217 479 D C 1.443 177.242 176.300 -0.835 0.000 1.081 479 D CA 0.708 54.410 54.000 -0.497 0.000 0.842 479 D CB 0.513 41.117 40.800 -0.326 0.000 0.934 479 D HN 0.952 nan 8.370 nan 0.000 0.511 480 G N -1.065 106.768 108.800 -1.611 0.000 2.284 480 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 480 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 480 G C 1.163 175.488 174.900 -0.958 0.000 1.009 480 G CA 0.417 44.571 45.100 -1.576 0.000 0.625 480 G HN 0.386 nan 8.290 nan 0.000 0.501 481 T N 0.370 114.386 114.554 -0.898 0.000 3.176 481 T HA 0.253 4.603 4.350 -0.000 0.000 0.259 481 T C 0.409 174.956 174.700 -0.254 0.000 0.978 481 T CA 0.448 62.323 62.100 -0.375 0.000 1.050 481 T CB 0.304 69.027 68.868 -0.242 0.000 1.136 481 T HN 0.340 nan 8.240 nan 0.000 0.465 482 N N 2.140 120.609 118.700 -0.385 0.000 2.362 482 N HA 0.440 5.180 4.740 -0.000 0.000 0.298 482 N C -0.835 174.646 175.510 -0.049 0.000 1.048 482 N CA -0.469 52.501 53.050 -0.134 0.000 0.858 482 N CB 2.313 40.726 38.487 -0.124 0.000 1.218 482 N HN 0.135 nan 8.380 nan 0.000 0.488 483 R N 1.525 122.141 120.500 0.193 0.000 2.410 483 R HA 0.456 4.796 4.340 -0.000 0.000 0.288 483 R C -0.606 175.732 176.300 0.063 0.000 1.051 483 R CA -0.378 55.867 56.100 0.241 0.000 1.021 483 R CB 0.669 31.080 30.300 0.185 0.000 1.032 483 R HN 0.468 nan 8.270 nan 0.000 0.481 484 L N 3.912 125.163 121.223 0.047 0.000 2.329 484 L HA 0.330 4.670 4.340 -0.000 0.000 0.279 484 L C 0.726 177.569 176.870 -0.045 0.000 1.014 484 L CA -0.767 54.066 54.840 -0.011 0.000 0.814 484 L CB 1.789 43.842 42.059 -0.010 0.000 1.257 484 L HN 0.763 nan 8.230 nan 0.000 0.424 485 N N -0.038 118.616 118.700 -0.078 0.000 2.236 485 N HA -0.031 4.709 4.740 -0.000 0.000 0.196 485 N C 0.327 175.738 175.510 -0.164 0.000 1.114 485 N CA -0.227 52.735 53.050 -0.146 0.000 0.859 485 N CB 0.185 38.581 38.487 -0.153 0.000 0.982 485 N HN 0.595 nan 8.380 nan 0.000 0.493 486 S N -0.169 115.479 115.700 -0.087 0.000 2.632 486 S HA 0.765 5.234 4.470 -0.000 0.000 0.267 486 S C 0.021 174.613 174.600 -0.013 0.000 1.276 486 S CA -0.366 57.807 58.200 -0.045 0.000 0.998 486 S CB 1.606 64.795 63.200 -0.018 0.000 0.953 486 S HN 0.499 nan 8.310 nan 0.000 0.547 487 A N 0.736 123.589 122.820 0.055 0.000 2.587 487 A HA 0.784 5.104 4.320 -0.000 0.000 0.293 487 A C -0.919 176.760 177.584 0.160 0.000 1.087 487 A CA -0.918 51.198 52.037 0.132 0.000 0.692 487 A CB 1.387 20.526 19.000 0.230 0.000 1.291 487 A HN 1.045 nan 8.150 nan 0.000 0.407 488 E N -0.619 119.716 120.200 0.225 0.000 2.413 488 E HA 0.625 4.975 4.350 -0.000 0.000 0.277 488 E C -1.383 175.442 176.600 0.376 0.000 0.958 488 E CA -0.808 55.769 56.400 0.296 0.000 0.779 488 E CB 1.780 31.652 29.700 0.286 0.000 1.278 488 E HN 0.839 nan 8.360 nan 0.000 0.456 489 C N 1.921 121.388 119.300 0.279 0.000 2.408 489 C HA 0.593 5.053 4.460 -0.000 0.000 0.321 489 C C -1.429 173.345 174.990 -0.360 0.000 1.245 489 C CA -0.427 58.465 59.018 -0.211 0.000 1.523 489 C CB 0.313 27.802 27.740 -0.419 0.000 2.178 489 C HN 0.750 nan 8.230 nan 0.000 0.488 490 Y N 4.727 124.370 120.300 -1.094 0.000 2.328 490 Y HA 0.590 5.140 4.550 -0.000 0.000 0.337 490 Y C -1.201 174.063 175.900 -1.060 0.000 1.008 490 Y CA -0.651 56.594 58.100 -1.426 0.000 1.129 490 Y CB 0.595 37.856 38.460 -1.998 0.000 1.185 490 Y HN 0.723 nan 8.280 nan 0.000 0.476 491 Y N 8.712 128.360 120.300 -1.086 0.000 2.593 491 Y HA 0.303 4.853 4.550 -0.000 0.000 0.331 491 Y C -1.667 173.603 175.900 -1.050 0.000 0.986 491 Y CA -2.457 55.169 58.100 -0.789 0.000 1.262 491 Y CB 0.853 39.039 38.460 -0.457 0.000 1.098 491 Y HN 0.540 nan 8.280 nan 0.000 0.506 492 P HA -0.132 nan 4.420 nan 0.000 0.219 492 P C 0.566 177.713 177.300 -0.255 0.000 1.150 492 P CA 1.422 64.129 63.100 -0.656 0.000 0.814 492 P CB 0.587 32.121 31.700 -0.277 0.000 0.787 493 E N -0.255 119.841 120.200 -0.173 0.000 2.106 493 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 493 E C 2.257 178.815 176.600 -0.069 0.000 0.984 493 E CA 0.765 57.121 56.400 -0.074 0.000 0.806 493 E CB -0.213 29.457 29.700 -0.050 0.000 0.750 493 E HN 0.008 nan 8.360 nan 0.000 0.458 494 R N 1.146 121.582 120.500 -0.106 0.000 2.200 494 R HA -0.022 4.318 4.340 -0.000 0.000 0.208 494 R C -0.033 176.227 176.300 -0.066 0.000 1.033 494 R CA 0.532 56.583 56.100 -0.081 0.000 1.000 494 R CB -0.310 29.928 30.300 -0.103 0.000 0.906 494 R HN 0.042 nan 8.270 nan 0.000 0.462 495 N N 0.715 119.329 118.700 -0.143 0.000 2.699 495 N HA -0.220 4.520 4.740 -0.000 0.000 0.257 495 N C -1.727 173.829 175.510 0.077 0.000 1.077 495 N CA 1.253 54.291 53.050 -0.019 0.000 0.702 495 N CB -0.869 37.698 38.487 0.133 0.000 0.886 495 N HN 0.728 nan 8.380 nan 0.000 0.549 496 E N -0.818 119.345 120.200 -0.062 0.000 2.412 496 E HA 0.593 4.943 4.350 -0.000 0.000 0.279 496 E C -1.165 175.505 176.600 0.116 0.000 0.984 496 E CA -1.010 55.461 56.400 0.118 0.000 0.788 496 E CB 0.842 30.576 29.700 0.057 0.000 1.277 496 E HN 0.175 nan 8.360 nan 0.000 0.455 497 W N 0.969 122.422 121.300 0.256 0.000 2.627 497 W HA 0.563 5.223 4.660 -0.000 0.000 0.339 497 W C 0.244 176.882 176.519 0.198 0.000 1.058 497 W CA -0.525 56.977 57.345 0.262 0.000 1.223 497 W CB 1.718 31.299 29.460 0.202 0.000 1.389 497 W HN 0.278 nan 8.180 nan 0.000 0.541 501 T N 2.521 117.179 114.554 0.172 0.000 2.933 501 T HA 0.408 4.758 4.350 -0.000 0.000 0.306 501 T C 0.464 175.361 174.700 0.328 0.000 1.045 501 T CA 0.566 62.827 62.100 0.268 0.000 1.143 501 T CB 0.440 69.550 68.868 0.403 0.000 1.003 501 T HN 0.828 nan 8.240 nan 0.000 0.540 505 T N 1.897 116.375 114.554 -0.127 0.000 2.861 505 T HA 0.548 4.898 4.350 -0.000 0.000 0.287 505 T C 0.156 174.791 174.700 -0.109 0.000 1.003 505 T CA -0.387 61.688 62.100 -0.041 0.000 0.977 505 T CB 2.269 71.172 68.868 0.058 0.000 0.996 505 T HN -0.014 nan 8.240 nan 0.000 0.448 506 I N 3.336 123.860 120.570 -0.076 0.000 2.618 506 I HA 0.240 4.410 4.170 -0.000 0.000 0.284 506 I C 0.535 176.615 176.117 -0.062 0.000 1.146 506 I CA 0.337 61.591 61.300 -0.076 0.000 1.425 506 I CB 0.282 38.240 38.000 -0.068 0.000 1.383 506 I HN 0.357 nan 8.210 nan 0.000 0.562 507 R N 4.503 124.977 120.500 -0.044 0.000 2.512 507 R HA 0.346 4.686 4.340 -0.000 0.000 0.291 507 R C -1.074 175.254 176.300 0.048 0.000 1.097 507 R CA -0.597 55.504 56.100 0.000 0.000 0.940 507 R CB 1.949 32.246 30.300 -0.006 0.000 1.198 507 R HN 0.711 nan 8.270 nan 0.000 0.429 508 S N 0.280 116.039 115.700 0.098 0.000 2.549 508 S HA 0.655 5.125 4.470 -0.000 0.000 0.297 508 S C 0.891 175.577 174.600 0.142 0.000 1.115 508 S CA -0.056 58.228 58.200 0.139 0.000 1.059 508 S CB 1.864 65.174 63.200 0.182 0.000 1.046 508 S HN 0.935 nan 8.310 nan 0.000 0.506 509 G N 0.461 109.333 108.800 0.121 0.000 2.198 509 G HA2 0.021 3.981 3.960 -0.000 0.000 0.260 509 G HA3 0.021 3.981 3.960 -0.000 0.000 0.260 509 G C 0.395 175.359 174.900 0.107 0.000 1.025 509 G CA 0.017 45.182 45.100 0.107 0.000 0.769 509 G HN 1.488 nan 8.290 nan 0.000 0.507 510 A N -0.525 122.359 122.820 0.107 0.000 2.296 510 A HA 0.779 5.099 4.320 -0.000 0.000 0.264 510 A C 1.085 178.743 177.584 0.123 0.000 1.097 510 A CA 0.530 52.631 52.037 0.106 0.000 0.811 510 A CB 0.621 19.681 19.000 0.099 0.000 1.072 510 A HN 1.787 nan 8.150 nan 0.000 0.495 511 G N -0.766 108.114 108.800 0.133 0.000 2.322 511 G HA2 0.524 4.484 3.960 -0.000 0.000 0.309 511 G HA3 0.524 4.484 3.960 -0.000 0.000 0.309 511 G C -0.889 174.124 174.900 0.188 0.000 1.121 511 G CA -0.192 45.002 45.100 0.157 0.000 0.886 511 G HN 0.716 nan 8.290 nan 0.000 0.447 512 V N 2.126 122.157 119.914 0.195 0.000 2.540 512 V HA 0.639 4.759 4.120 -0.000 0.000 0.302 512 V C 0.273 176.495 176.094 0.215 0.000 1.035 512 V CA -0.618 61.816 62.300 0.224 0.000 0.873 512 V CB 0.975 32.931 31.823 0.222 0.000 0.992 512 V HN 1.216 nan 8.190 nan 0.000 0.428 513 C N 3.250 122.688 119.300 0.230 0.000 3.336 513 C HA 0.910 5.370 4.460 -0.000 0.000 0.339 513 C C -0.870 174.242 174.990 0.203 0.000 1.468 513 C CA -0.745 58.385 59.018 0.188 0.000 1.287 513 C CB 1.406 29.230 27.740 0.140 0.000 1.682 513 C HN 0.558 nan 8.230 nan 0.000 0.451 514 V N 1.365 121.367 119.914 0.146 0.000 2.555 514 V HA 0.812 4.932 4.120 -0.000 0.000 0.302 514 V C -0.876 175.257 176.094 0.066 0.000 1.038 514 V CA -0.211 62.169 62.300 0.133 0.000 0.887 514 V CB 1.435 33.315 31.823 0.095 0.000 0.991 514 V HN 0.879 nan 8.190 nan 0.000 0.434 515 L N 6.017 127.299 121.223 0.099 0.000 2.516 515 L HA 0.710 5.050 4.340 -0.000 0.000 0.267 515 L C 0.027 176.883 176.870 -0.022 0.000 0.957 515 L CA 0.337 55.119 54.840 -0.096 0.000 0.860 515 L CB 1.005 42.941 42.059 -0.205 0.000 1.265 515 L HN 0.835 nan 8.230 nan 0.000 0.403 516 H N 2.208 121.330 119.070 0.087 0.000 1.452 516 H HA -0.295 4.261 4.556 0.000 0.000 0.090 516 H C 0.328 175.677 175.328 0.035 0.000 0.910 516 H CA 1.546 57.627 56.048 0.055 0.000 1.901 516 H CB -0.661 29.134 29.762 0.055 0.000 2.257 516 H HN 0.766 nan 8.280 nan 0.000 0.961 517 N N 1.280 120.070 118.700 0.151 0.000 2.276 517 N HA 0.230 4.970 4.740 -0.000 0.000 0.212 517 N C -1.138 174.330 175.510 -0.071 0.000 1.127 517 N CA 0.340 53.401 53.050 0.019 0.000 0.834 517 N CB 0.323 38.797 38.487 -0.021 0.000 1.014 517 N HN 0.329 nan 8.380 nan 0.000 0.491 518 C N 0.302 119.585 119.300 -0.027 0.000 2.634 518 C HA 0.535 4.995 4.460 -0.000 0.000 0.313 518 C C -0.479 174.468 174.990 -0.071 0.000 1.198 518 C CA -1.212 57.712 59.018 -0.156 0.000 1.605 518 C CB 1.017 28.609 27.740 -0.247 0.000 2.196 518 C HN 0.163 nan 8.230 nan 0.000 0.486 519 I N 2.933 123.382 120.570 -0.203 0.000 2.312 519 I HA 0.315 4.485 4.170 -0.000 0.000 0.290 519 I C -0.493 175.621 176.117 -0.006 0.000 1.008 519 I CA -0.356 60.902 61.300 -0.071 0.000 1.226 519 I CB 0.043 37.907 38.000 -0.225 0.000 1.371 519 I HN 0.580 nan 8.210 nan 0.000 0.468 520 Y N 4.015 124.366 120.300 0.084 0.000 2.334 520 Y HA 0.602 5.152 4.550 -0.000 0.000 0.328 520 Y C 0.576 176.617 175.900 0.235 0.000 1.130 520 Y CA -0.785 57.411 58.100 0.159 0.000 1.163 520 Y CB 1.671 40.194 38.460 0.105 0.000 1.207 520 Y HN 0.631 nan 8.280 nan 0.000 0.471 521 A N 2.208 125.271 122.820 0.404 0.000 2.340 521 A HA 0.827 5.147 4.320 -0.000 0.000 0.297 521 A C -0.998 176.723 177.584 0.228 0.000 1.195 521 A CA -0.561 51.643 52.037 0.278 0.000 0.769 521 A CB 0.109 19.215 19.000 0.175 0.000 1.163 521 A HN 0.772 nan 8.150 nan 0.000 0.472 522 A N 2.362 125.308 122.820 0.209 0.000 2.303 522 A HA 0.855 5.175 4.320 -0.000 0.000 0.320 522 A C 0.923 178.561 177.584 0.089 0.000 1.192 522 A CA 0.362 52.497 52.037 0.162 0.000 0.821 522 A CB 0.258 19.371 19.000 0.189 0.000 1.188 522 A HN 2.820 nan 8.150 nan 0.000 0.492 523 G N 1.510 110.340 108.800 0.050 0.000 2.569 523 G HA2 0.457 4.417 3.960 -0.000 0.000 0.259 523 G HA3 0.457 4.417 3.960 -0.000 0.000 0.259 523 G C 1.238 176.174 174.900 0.059 0.000 1.263 523 G CA 0.624 45.741 45.100 0.029 0.000 0.928 523 G HN 3.123 nan 8.290 nan 0.000 0.572 524 G N -2.688 106.154 108.800 0.070 0.000 2.483 524 G HA2 0.473 4.433 3.960 -0.000 0.000 0.521 524 G HA3 0.473 4.433 3.960 -0.000 0.000 0.521 524 G C -0.793 174.201 174.900 0.156 0.000 1.278 524 G CA 0.400 45.563 45.100 0.106 0.000 0.965 524 G HN 2.390 nan 8.290 nan 0.000 0.504 525 Y N 1.519 121.825 120.300 0.010 0.000 2.391 525 Y HA 0.576 5.125 4.550 -0.000 0.000 0.341 525 Y C 0.687 176.586 175.900 -0.001 0.000 0.965 525 Y CA -0.519 57.581 58.100 -0.000 0.000 1.067 525 Y CB 1.850 40.310 38.460 -0.000 0.000 1.199 525 Y HN 0.665 nan 8.280 nan 0.000 0.450 526 D N 2.235 122.427 120.400 -0.348 0.000 2.363 526 D HA 0.240 4.880 4.640 -0.000 0.000 0.214 526 D C 1.458 177.447 176.300 -0.519 0.000 1.093 526 D CA 0.560 54.365 54.000 -0.324 0.000 0.837 526 D CB 0.253 40.956 40.800 -0.162 0.000 0.948 526 D HN 0.954 nan 8.370 nan 0.000 0.507 527 G N -1.230 106.861 108.800 -1.182 0.000 2.234 527 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.235 527 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.235 527 G C 1.069 175.648 174.900 -0.534 0.000 0.997 527 G CA 0.927 45.488 45.100 -0.897 0.000 0.623 527 G HN 0.811 nan 8.290 nan 0.000 0.514 528 Q N -1.253 118.303 119.800 -0.407 0.000 2.644 528 Q HA 0.601 4.941 4.340 -0.000 0.000 0.220 528 Q C 1.239 177.270 176.000 0.052 0.000 0.866 528 Q CA 2.069 57.813 55.803 -0.098 0.000 0.915 528 Q CB -0.079 28.610 28.738 -0.081 0.000 1.191 528 Q HN 1.938 nan 8.270 nan 0.000 0.641 529 D N 0.435 120.844 120.400 0.015 0.000 2.490 529 D HA 0.552 5.192 4.640 -0.000 0.000 0.232 529 D C -0.635 175.776 176.300 0.185 0.000 1.053 529 D CA -0.600 53.462 54.000 0.102 0.000 0.914 529 D CB 0.967 41.777 40.800 0.017 0.000 1.431 529 D HN 0.277 nan 8.370 nan 0.000 0.483 530 Q N -0.087 119.798 119.800 0.141 0.000 2.373 530 Q HA 0.480 4.820 4.340 -0.000 0.000 0.255 530 Q C -0.376 175.637 176.000 0.022 0.000 0.980 530 Q CA -0.067 55.788 55.803 0.087 0.000 0.882 530 Q CB 1.394 30.101 28.738 -0.052 0.000 1.249 530 Q HN 0.538 nan 8.270 nan 0.000 0.438 531 L N 2.140 123.376 121.223 0.022 0.000 2.334 531 L HA 0.315 4.655 4.340 -0.000 0.000 0.276 531 L C 0.895 177.748 176.870 -0.029 0.000 1.014 531 L CA -0.647 54.194 54.840 0.001 0.000 0.815 531 L CB 1.115 43.190 42.059 0.026 0.000 1.268 531 L HN 0.641 nan 8.230 nan 0.000 0.428 532 N N -0.854 117.816 118.700 -0.050 0.000 2.254 532 N HA -0.032 4.708 4.740 -0.000 0.000 0.190 532 N C 0.375 175.843 175.510 -0.070 0.000 1.107 532 N CA -0.236 52.758 53.050 -0.094 0.000 0.869 532 N CB 0.163 38.578 38.487 -0.120 0.000 0.983 532 N HN 0.542 nan 8.380 nan 0.000 0.487 533 S N -0.174 115.529 115.700 0.004 0.000 2.593 533 S HA 0.504 4.974 4.470 -0.000 0.000 0.269 533 S C -0.006 174.694 174.600 0.167 0.000 1.334 533 S CA -0.629 57.632 58.200 0.100 0.000 1.015 533 S CB 1.153 64.442 63.200 0.148 0.000 0.912 533 S HN -0.011 nan 8.310 nan 0.000 0.541 534 V N 2.540 122.625 119.914 0.284 0.000 2.686 534 V HA 0.602 4.722 4.120 -0.000 0.000 0.306 534 V C -0.476 175.794 176.094 0.292 0.000 1.065 534 V CA -0.727 61.740 62.300 0.278 0.000 0.894 534 V CB 1.526 33.544 31.823 0.325 0.000 1.004 534 V HN 1.103 nan 8.190 nan 0.000 0.424 535 E N 4.393 124.691 120.200 0.165 0.000 2.369 535 E HA 0.840 5.190 4.350 -0.000 0.000 0.270 535 E C -1.154 175.528 176.600 0.137 0.000 0.909 535 E CA -1.324 55.096 56.400 0.033 0.000 0.775 535 E CB 3.091 32.613 29.700 -0.297 0.000 1.270 535 E HN 0.710 nan 8.360 nan 0.000 0.445 536 R N 0.857 121.362 120.500 0.007 0.000 2.673 536 R HA 0.402 4.742 4.340 -0.000 0.000 0.281 536 R C -1.785 174.278 176.300 -0.395 0.000 0.991 536 R CA -1.023 54.899 56.100 -0.297 0.000 0.896 536 R CB 1.257 30.994 30.300 -0.938 0.000 1.201 536 R HN 0.670 nan 8.270 nan 0.000 0.457 537 Y N 2.471 122.165 120.300 -1.010 0.000 2.385 537 Y HA 0.220 4.770 4.550 0.000 0.000 0.341 537 Y C -0.698 174.767 175.900 -0.725 0.000 0.965 537 Y CA -0.868 56.436 58.100 -1.326 0.000 1.180 537 Y CB 1.179 38.410 38.460 -2.048 0.000 1.139 537 Y HN 0.711 nan 8.280 nan 0.000 0.502 538 D N 5.640 125.461 120.400 -0.964 0.000 2.316 538 D HA 0.047 4.687 4.640 -0.000 0.000 0.245 538 D C 1.183 176.912 176.300 -0.952 0.000 1.171 538 D CA 0.087 53.661 54.000 -0.711 0.000 0.856 538 D CB 1.535 42.070 40.800 -0.441 0.000 1.090 538 D HN 0.609 nan 8.370 nan 0.000 0.476 539 V N 2.201 121.733 119.914 -0.638 0.000 2.913 539 V HA -0.094 4.026 4.120 -0.000 0.000 0.260 539 V C 1.736 177.676 176.094 -0.257 0.000 1.098 539 V CA 1.379 63.421 62.300 -0.430 0.000 1.121 539 V CB -0.295 31.467 31.823 -0.101 0.000 0.714 539 V HN 0.391 nan 8.190 nan 0.000 0.487 540 E N 2.472 122.528 120.200 -0.239 0.000 2.042 540 E HA -0.109 4.241 4.350 -0.000 0.000 0.189 540 E C 2.231 178.735 176.600 -0.160 0.000 0.974 540 E CA 2.092 58.404 56.400 -0.146 0.000 0.806 540 E CB -0.608 29.027 29.700 -0.108 0.000 0.769 540 E HN 0.776 nan 8.360 nan 0.000 0.451 541 T N -1.852 112.572 114.554 -0.217 0.000 3.088 541 T HA 0.051 4.401 4.350 -0.000 0.000 0.259 541 T C 0.242 174.826 174.700 -0.193 0.000 1.122 541 T CA 0.685 62.682 62.100 -0.171 0.000 1.095 541 T CB -0.360 68.416 68.868 -0.154 0.000 0.930 541 T HN 0.356 nan 8.240 nan 0.000 0.508 542 E N 1.142 121.126 120.200 -0.359 0.000 2.868 542 E HA -0.161 4.189 4.350 -0.000 0.000 0.278 542 E C -0.282 176.237 176.600 -0.135 0.000 1.009 542 E CA 0.677 56.907 56.400 -0.283 0.000 0.856 542 E CB -2.473 27.236 29.700 0.016 0.000 1.428 542 E HN 0.861 nan 8.360 nan 0.000 0.423 543 T N -2.976 111.398 114.554 -0.300 0.000 2.912 543 T HA 0.592 4.942 4.350 -0.000 0.000 0.288 543 T C -0.428 174.176 174.700 -0.160 0.000 1.030 543 T CA -0.773 61.272 62.100 -0.093 0.000 1.020 543 T CB 1.122 69.947 68.868 -0.071 0.000 1.056 543 T HN 0.238 nan 8.240 nan 0.000 0.480 544 W N 2.003 123.320 121.300 0.029 0.000 2.391 544 W HA 0.541 5.201 4.660 -0.000 0.000 0.311 544 W C 0.357 176.786 176.519 -0.149 0.000 1.087 544 W CA -0.378 56.936 57.345 -0.052 0.000 1.209 544 W CB 1.665 31.081 29.460 -0.073 0.000 1.273 544 W HN 1.003 nan 8.180 nan 0.000 0.482 545 T N 0.017 114.593 114.554 0.036 0.000 2.893 545 T HA 0.581 4.931 4.350 -0.000 0.000 0.293 545 T C -0.742 173.926 174.700 -0.054 0.000 1.027 545 T CA -0.962 61.130 62.100 -0.013 0.000 0.988 545 T CB 1.011 69.890 68.868 0.018 0.000 1.043 545 T HN 0.045 nan 8.240 nan 0.000 0.461 546 F N 2.051 122.063 119.950 0.103 0.000 2.471 546 F HA 0.472 4.998 4.527 -0.000 0.000 0.353 546 F C 1.105 176.964 175.800 0.099 0.000 1.113 546 F CA -0.125 57.934 58.000 0.099 0.000 1.262 546 F CB 0.868 39.918 39.000 0.083 0.000 1.146 546 F HN 0.673 nan 8.300 nan 0.000 0.578 547 V N 0.014 120.119 119.914 0.318 0.000 3.285 547 V HA 0.899 5.019 4.120 -0.000 0.000 0.302 547 V C 0.096 176.384 176.094 0.323 0.000 1.247 547 V CA -1.392 61.075 62.300 0.279 0.000 1.035 547 V CB 0.738 32.700 31.823 0.230 0.000 1.223 547 V HN 0.900 nan 8.190 nan 0.000 0.475 548 A N 2.069 125.115 122.820 0.377 0.000 2.498 548 A HA 0.570 4.890 4.320 -0.000 0.000 0.239 548 A C -1.769 176.100 177.584 0.475 0.000 1.068 548 A CA -0.589 51.694 52.037 0.411 0.000 0.766 548 A CB -0.935 18.361 19.000 0.494 0.000 1.003 548 A HN 0.859 nan 8.150 nan 0.000 0.497 552 H N 1.491 120.462 119.070 -0.164 0.000 2.459 552 H HA 0.447 5.003 4.556 -0.000 0.000 0.332 552 H C -0.493 174.735 175.328 -0.167 0.000 1.094 552 H CA -0.858 55.102 56.048 -0.146 0.000 1.224 552 H CB 1.468 31.152 29.762 -0.130 0.000 1.449 552 H HN 0.296 nan 8.280 nan 0.000 0.484 553 R N 2.650 123.130 120.500 -0.034 0.000 2.570 553 R HA 0.162 4.502 4.340 -0.000 0.000 0.277 553 R C 0.325 176.583 176.300 -0.069 0.000 1.039 553 R CA 0.308 56.369 56.100 -0.065 0.000 1.065 553 R CB 0.494 30.747 30.300 -0.077 0.000 0.964 553 R HN 0.721 nan 8.270 nan 0.000 0.428 554 R N -0.409 120.052 120.500 -0.065 0.000 2.579 554 R HA 0.343 4.683 4.340 -0.000 0.000 0.260 554 R C -1.482 174.814 176.300 -0.006 0.000 1.103 554 R CA -0.860 55.205 56.100 -0.059 0.000 0.942 554 R CB 1.402 31.669 30.300 -0.054 0.000 1.251 554 R HN 0.701 nan 8.270 nan 0.000 0.450 555 S N 1.121 116.835 115.700 0.023 0.000 2.638 555 S HA 0.737 5.207 4.470 -0.000 0.000 0.302 555 S C 0.488 175.139 174.600 0.083 0.000 1.096 555 S CA -0.300 57.943 58.200 0.071 0.000 0.953 555 S CB 1.922 65.182 63.200 0.100 0.000 1.107 555 S HN 1.773 nan 8.310 nan 0.000 0.503 556 A N 0.154 123.026 122.820 0.085 0.000 2.745 556 A HA -0.126 4.194 4.320 -0.000 0.000 0.296 556 A C 0.197 177.844 177.584 0.105 0.000 1.500 556 A CA 1.038 53.130 52.037 0.091 0.000 0.766 556 A CB -2.777 16.271 19.000 0.081 0.000 1.030 556 A HN 1.593 nan 8.150 nan 0.000 0.489 557 L N -2.542 118.738 121.223 0.095 0.000 2.421 557 L HA 0.873 5.213 4.340 -0.000 0.000 0.263 557 L C 0.767 177.708 176.870 0.118 0.000 1.122 557 L CA -0.295 54.602 54.840 0.095 0.000 0.804 557 L CB 0.940 43.043 42.059 0.073 0.000 1.150 557 L HN 0.552 nan 8.230 nan 0.000 0.457 558 G N 1.262 110.139 108.800 0.128 0.000 2.400 558 G HA2 0.616 4.575 3.960 -0.000 0.000 0.301 558 G HA3 0.616 4.575 3.960 -0.000 0.000 0.301 558 G C -1.143 173.858 174.900 0.169 0.000 1.154 558 G CA -0.578 44.613 45.100 0.151 0.000 0.852 558 G HN 0.776 nan 8.290 nan 0.000 0.511 559 I N 0.147 120.826 120.570 0.182 0.000 2.802 559 I HA 0.722 4.892 4.170 -0.000 0.000 0.298 559 I C -0.476 175.763 176.117 0.203 0.000 1.176 559 I CA -0.413 61.010 61.300 0.204 0.000 1.025 559 I CB 2.581 40.700 38.000 0.198 0.000 1.243 559 I HN 0.710 nan 8.210 nan 0.000 0.424 560 T N 4.395 119.085 114.554 0.226 0.000 2.711 560 T HA 0.595 4.945 4.350 -0.000 0.000 0.302 560 T C -1.940 172.898 174.700 0.231 0.000 1.373 560 T CA -0.355 61.869 62.100 0.206 0.000 1.000 560 T CB 1.624 70.609 68.868 0.195 0.000 1.483 560 T HN 0.274 nan 8.240 nan 0.000 0.499 561 V N 3.148 123.178 119.914 0.194 0.000 2.487 561 V HA 0.566 4.686 4.120 -0.000 0.000 0.298 561 V C -0.779 175.448 176.094 0.221 0.000 1.028 561 V CA -0.693 61.721 62.300 0.188 0.000 0.860 561 V CB 1.541 33.406 31.823 0.070 0.000 0.991 561 V HN 0.869 nan 8.190 nan 0.000 0.427 562 H N 4.767 123.940 119.070 0.172 0.000 2.840 562 H HA 0.302 4.858 4.556 -0.000 0.000 0.340 562 H C -0.228 175.176 175.328 0.127 0.000 1.004 562 H CA -0.353 55.746 56.048 0.084 0.000 1.288 562 H CB 1.543 31.247 29.762 -0.096 0.000 1.607 562 H HN 0.832 nan 8.280 nan 0.000 0.522 563 Q N 3.331 122.974 119.800 -0.262 0.000 2.435 563 Q HA -0.233 4.107 4.340 -0.000 0.000 0.312 563 Q C 0.877 176.879 176.000 0.002 0.000 1.333 563 Q CA 1.006 56.717 55.803 -0.153 0.000 0.883 563 Q CB -1.449 27.176 28.738 -0.189 0.000 1.170 563 Q HN 1.157 nan 8.270 nan 0.000 0.443 564 G N -0.529 108.271 108.800 0.001 0.000 2.162 564 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 564 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 564 G C 0.021 174.912 174.900 -0.013 0.000 0.976 564 G CA 0.546 45.641 45.100 -0.007 0.000 0.655 564 G HN 0.374 nan 8.290 nan 0.000 0.533 565 R N -0.890 119.637 120.500 0.044 0.000 2.807 565 R HA 0.690 5.029 4.340 -0.000 0.000 0.276 565 R C -0.040 176.272 176.300 0.020 0.000 0.979 565 R CA -1.038 55.041 56.100 -0.036 0.000 0.928 565 R CB 1.566 31.809 30.300 -0.095 0.000 1.191 565 R HN 0.185 nan 8.270 nan 0.000 0.471 566 I N 2.311 122.810 120.570 -0.118 0.000 2.428 566 I HA 0.218 4.388 4.170 -0.000 0.000 0.289 566 I C -0.791 175.301 176.117 -0.042 0.000 1.019 566 I CA -0.287 60.997 61.300 -0.026 0.000 1.351 566 I CB 0.551 38.466 38.000 -0.142 0.000 1.412 566 I HN 0.353 nan 8.210 nan 0.000 0.513 567 Y N 4.939 125.331 120.300 0.153 0.000 2.364 567 Y HA 0.502 5.052 4.550 -0.000 0.000 0.340 567 Y C -0.054 175.984 175.900 0.229 0.000 0.975 567 Y CA -1.014 57.208 58.100 0.203 0.000 1.089 567 Y CB 1.938 40.486 38.460 0.145 0.000 1.192 567 Y HN 0.274 nan 8.280 nan 0.000 0.454 568 V N 2.216 122.356 119.914 0.377 0.000 2.513 568 V HA 0.774 4.894 4.120 -0.000 0.000 0.299 568 V C -1.142 175.067 176.094 0.191 0.000 1.035 568 V CA -1.008 61.446 62.300 0.255 0.000 0.889 568 V CB 1.554 33.480 31.823 0.172 0.000 0.988 568 V HN 0.549 nan 8.190 nan 0.000 0.440 569 L N 5.813 127.128 121.223 0.153 0.000 2.372 569 L HA 0.933 5.273 4.340 -0.000 0.000 0.274 569 L C 0.860 177.771 176.870 0.068 0.000 0.988 569 L CA 1.064 55.975 54.840 0.118 0.000 0.833 569 L CB 1.108 43.258 42.059 0.153 0.000 1.236 569 L HN 1.383 nan 8.230 nan 0.000 0.410 570 G N 2.295 111.102 108.800 0.012 0.000 2.575 570 G HA2 0.302 4.262 3.960 -0.000 0.000 0.267 570 G HA3 0.302 4.262 3.960 -0.000 0.000 0.267 570 G C 0.244 175.150 174.900 0.010 0.000 1.264 570 G CA -0.028 45.068 45.100 -0.006 0.000 0.935 570 G HN 1.736 nan 8.290 nan 0.000 0.568 571 G N -2.927 105.909 108.800 0.059 0.000 2.434 571 G HA2 0.494 4.454 3.960 -0.000 0.000 0.671 571 G HA3 0.494 4.454 3.960 -0.000 0.000 0.671 571 G C -0.896 174.024 174.900 0.035 0.000 1.280 571 G CA 0.286 45.425 45.100 0.065 0.000 0.975 571 G HN 2.327 nan 8.290 nan 0.000 0.510 572 Y N 1.482 121.671 120.300 -0.184 0.000 2.341 572 Y HA 0.578 5.128 4.550 -0.000 0.000 0.338 572 Y C 0.739 176.479 175.900 -0.267 0.000 0.965 572 Y CA -0.462 57.397 58.100 -0.402 0.000 1.108 572 Y CB 1.832 40.009 38.460 -0.471 0.000 1.180 572 Y HN 0.652 nan 8.280 nan 0.000 0.458 573 D N 2.419 122.355 120.400 -0.773 0.000 2.402 573 D HA 0.236 4.876 4.640 -0.000 0.000 0.216 573 D C 1.404 177.284 176.300 -0.700 0.000 1.128 573 D CA 0.481 54.152 54.000 -0.548 0.000 0.833 573 D CB 0.233 40.862 40.800 -0.285 0.000 0.971 573 D HN 0.938 nan 8.370 nan 0.000 0.503 574 G N -1.536 106.408 108.800 -1.427 0.000 2.213 574 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.226 574 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.226 574 G C 0.804 175.391 174.900 -0.522 0.000 0.992 574 G CA 0.827 45.401 45.100 -0.876 0.000 0.632 574 G HN 0.879 nan 8.290 nan 0.000 0.511 575 H N -1.446 117.311 119.070 -0.522 0.000 2.636 575 H HA 0.675 5.231 4.556 -0.000 0.000 0.202 575 H C 1.520 176.830 175.328 -0.031 0.000 0.870 575 H CA 1.991 57.953 56.048 -0.143 0.000 0.943 575 H CB 0.429 30.136 29.762 -0.092 0.000 1.259 575 H HN 1.375 nan 8.280 nan 0.000 0.440 576 T N -1.907 112.552 114.554 -0.159 0.000 2.916 576 T HA 0.582 4.932 4.350 -0.000 0.000 0.292 576 T C -1.353 173.252 174.700 -0.157 0.000 1.064 576 T CA -0.590 61.512 62.100 0.004 0.000 1.011 576 T CB 1.730 70.609 68.868 0.019 0.000 1.152 576 T HN 0.226 nan 8.240 nan 0.000 0.510 577 F N 1.531 121.578 119.950 0.160 0.000 2.371 577 F HA 0.472 4.999 4.527 -0.000 0.000 0.363 577 F C 0.335 176.090 175.800 -0.076 0.000 1.122 577 F CA -1.087 56.991 58.000 0.130 0.000 1.129 577 F CB 0.716 39.873 39.000 0.260 0.000 1.173 577 F HN 0.352 nan 8.300 nan 0.000 0.489 578 L N 3.905 125.112 121.223 -0.027 0.000 2.397 578 L HA 0.161 4.501 4.340 -0.000 0.000 0.271 578 L C 0.932 177.708 176.870 -0.156 0.000 1.148 578 L CA -0.279 54.470 54.840 -0.152 0.000 0.825 578 L CB 0.711 42.632 42.059 -0.231 0.000 1.117 578 L HN 0.579 nan 8.230 nan 0.000 0.456 579 D N -0.706 119.572 120.400 -0.203 0.000 2.349 579 D HA -0.042 4.597 4.640 -0.000 0.000 0.214 579 D C 0.884 177.079 176.300 -0.175 0.000 1.063 579 D CA -0.137 53.738 54.000 -0.210 0.000 0.847 579 D CB 0.231 40.889 40.800 -0.237 0.000 0.933 579 D HN 0.296 nan 8.370 nan 0.000 0.513 580 S N 0.073 115.650 115.700 -0.204 0.000 2.549 580 S HA 0.277 4.747 4.470 -0.000 0.000 0.286 580 S C -0.229 174.334 174.600 -0.062 0.000 1.314 580 S CA -0.537 57.567 58.200 -0.159 0.000 1.062 580 S CB 0.503 63.490 63.200 -0.354 0.000 0.865 580 S HN 0.049 nan 8.310 nan 0.000 0.498 581 V N 5.893 125.816 119.914 0.015 0.000 2.409 581 V HA 0.477 4.596 4.120 -0.000 0.000 0.291 581 V C -0.092 176.082 176.094 0.134 0.000 1.020 581 V CA -0.657 61.694 62.300 0.085 0.000 0.848 581 V CB 1.481 33.349 31.823 0.075 0.000 0.990 581 V HN 0.923 nan 8.190 nan 0.000 0.430 582 E N 2.270 122.581 120.200 0.185 0.000 2.221 582 E HA 0.598 4.948 4.350 -0.000 0.000 0.268 582 E C -1.229 175.561 176.600 0.317 0.000 0.933 582 E CA -0.556 56.004 56.400 0.267 0.000 0.809 582 E CB 2.482 32.344 29.700 0.270 0.000 1.190 582 E HN 0.687 nan 8.360 nan 0.000 0.406 583 C N 2.998 122.431 119.300 0.220 0.000 2.441 583 C HA 0.470 4.930 4.460 -0.000 0.000 0.318 583 C C -1.362 173.513 174.990 -0.191 0.000 1.222 583 C CA -0.564 58.338 59.018 -0.193 0.000 1.474 583 C CB -0.202 27.247 27.740 -0.486 0.000 2.125 583 C HN 0.812 nan 8.230 nan 0.000 0.479 584 Y N 4.405 124.270 120.300 -0.725 0.000 2.331 584 Y HA 0.516 5.066 4.550 -0.000 0.000 0.338 584 Y C -0.208 175.330 175.900 -0.604 0.000 0.992 584 Y CA -0.053 57.391 58.100 -1.094 0.000 1.121 584 Y CB 0.808 38.148 38.460 -1.867 0.000 1.184 584 Y HN 0.785 nan 8.280 nan 0.000 0.469 585 D N 8.586 128.378 120.400 -1.013 0.000 2.329 585 D HA 0.317 4.957 4.640 -0.000 0.000 0.232 585 D C -1.992 173.697 176.300 -1.018 0.000 1.088 585 D CA -2.677 50.880 54.000 -0.737 0.000 0.835 585 D CB 1.920 42.466 40.800 -0.423 0.000 1.078 585 D HN 0.327 nan 8.370 nan 0.000 0.495 586 P HA -0.066 nan 4.420 nan 0.000 0.223 586 P C 0.396 177.585 177.300 -0.184 0.000 1.151 586 P CA 0.604 63.507 63.100 -0.329 0.000 0.787 586 P CB 0.595 32.350 31.700 0.091 0.000 0.788 587 D N -0.122 120.170 120.400 -0.180 0.000 2.149 587 D HA -0.077 4.562 4.640 -0.000 0.000 0.201 587 D C 1.828 178.059 176.300 -0.114 0.000 0.972 587 D CA 1.906 55.840 54.000 -0.110 0.000 0.835 587 D CB -0.639 40.107 40.800 -0.090 0.000 0.966 587 D HN 0.310 nan 8.370 nan 0.000 0.476 588 T N -2.535 111.915 114.554 -0.174 0.000 3.069 588 T HA 0.073 4.423 4.350 -0.000 0.000 0.252 588 T C 0.402 175.025 174.700 -0.128 0.000 1.053 588 T CA 0.227 62.249 62.100 -0.129 0.000 0.964 588 T CB 0.388 69.183 68.868 -0.121 0.000 1.005 588 T HN -0.125 nan 8.240 nan 0.000 0.532 589 D N 1.061 121.327 120.400 -0.224 0.000 2.697 589 D HA -0.138 4.502 4.640 -0.000 0.000 0.238 589 D C -0.876 175.409 176.300 -0.026 0.000 1.152 589 D CA 0.944 54.891 54.000 -0.088 0.000 0.666 589 D CB -1.522 39.347 40.800 0.116 0.000 1.037 589 D HN 0.546 nan 8.370 nan 0.000 0.423 590 T N 0.305 114.699 114.554 -0.265 0.000 2.912 590 T HA 0.561 4.911 4.350 -0.000 0.000 0.299 590 T C -0.440 174.180 174.700 -0.134 0.000 1.052 590 T CA -0.641 61.422 62.100 -0.062 0.000 0.996 590 T CB 0.846 69.685 68.868 -0.048 0.000 1.070 590 T HN 0.155 nan 8.240 nan 0.000 0.465 591 W N 2.199 123.579 121.300 0.133 0.000 2.496 591 W HA 0.608 5.268 4.660 -0.000 0.000 0.327 591 W C 0.443 176.989 176.519 0.045 0.000 1.086 591 W CA -0.434 56.982 57.345 0.118 0.000 1.222 591 W CB 1.339 30.885 29.460 0.143 0.000 1.304 591 W HN 0.715 nan 8.180 nan 0.000 0.547 592 S N -0.072 115.791 115.700 0.272 0.000 2.549 592 S HA 0.758 5.228 4.470 -0.000 0.000 0.280 592 S C -0.676 174.030 174.600 0.175 0.000 1.109 592 S CA -1.009 57.292 58.200 0.169 0.000 0.905 592 S CB 1.333 64.584 63.200 0.084 0.000 1.081 592 S HN 0.559 nan 8.310 nan 0.000 0.477 593 E N 0.660 120.946 120.200 0.144 0.000 2.223 593 E HA 0.529 4.879 4.350 -0.000 0.000 0.282 593 E C 0.887 177.557 176.600 0.118 0.000 1.046 593 E CA -0.450 56.032 56.400 0.137 0.000 0.857 593 E CB 0.629 30.406 29.700 0.128 0.000 1.055 593 E HN 1.551 nan 8.360 nan 0.000 0.409 594 V N -0.622 119.367 119.914 0.126 0.000 3.523 594 V HA 0.464 4.584 4.120 -0.000 0.000 0.255 594 V C 0.905 177.083 176.094 0.139 0.000 1.226 594 V CA 1.087 63.474 62.300 0.146 0.000 1.092 594 V CB 0.407 32.357 31.823 0.212 0.000 0.817 594 V HN 0.801 nan 8.190 nan 0.000 0.458 595 T N -0.808 113.797 114.554 0.085 0.000 2.700 595 T HA 0.676 5.026 4.350 -0.000 0.000 0.307 595 T C -0.753 173.984 174.700 0.062 0.000 1.580 595 T CA 0.364 62.512 62.100 0.081 0.000 0.992 595 T CB 1.809 70.659 68.868 -0.031 0.000 1.577 595 T HN 0.878 nan 8.240 nan 0.000 0.496 599 S N -0.014 115.389 115.700 -0.496 0.000 2.537 599 S HA 0.734 5.204 4.470 -0.000 0.000 0.271 599 S C 0.106 174.459 174.600 -0.413 0.000 1.148 599 S CA -0.376 57.582 58.200 -0.403 0.000 0.868 599 S CB 1.161 64.163 63.200 -0.329 0.000 1.115 599 S HN 1.003 nan 8.310 nan 0.000 0.461 600 G N 1.171 109.711 108.800 -0.434 0.000 2.483 600 G HA2 0.570 4.530 3.960 -0.000 0.000 0.248 600 G HA3 0.570 4.530 3.960 -0.000 0.000 0.248 600 G C -0.142 174.601 174.900 -0.262 0.000 1.248 600 G CA -0.667 44.228 45.100 -0.343 0.000 0.838 600 G HN 1.092 nan 8.290 nan 0.000 0.566 601 R N -0.566 119.921 120.500 -0.021 0.000 2.709 601 R HA 0.611 4.951 4.340 -0.000 0.000 0.270 601 R C -0.859 175.597 176.300 0.260 0.000 1.038 601 R CA -0.762 55.433 56.100 0.159 0.000 0.872 601 R CB 0.758 31.097 30.300 0.066 0.000 1.259 601 R HN 0.750 nan 8.270 nan 0.000 0.473 602 S N -0.737 115.205 115.700 0.403 0.000 2.715 602 S HA 0.725 5.195 4.470 -0.000 0.000 0.307 602 S C 0.710 175.459 174.600 0.248 0.000 1.119 602 S CA -0.245 58.149 58.200 0.323 0.000 0.937 602 S CB 1.647 65.096 63.200 0.416 0.000 1.150 602 S HN 1.733 nan 8.310 nan 0.000 0.521 603 G N -0.238 108.669 108.800 0.178 0.000 2.221 603 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.265 603 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.265 603 G C 0.099 175.084 174.900 0.142 0.000 1.041 603 G CA 0.118 45.303 45.100 0.143 0.000 0.807 603 G HN 1.900 nan 8.290 nan 0.000 0.502 604 V N -1.697 118.303 119.914 0.143 0.000 2.904 604 V HA 0.913 5.033 4.120 -0.000 0.000 0.305 604 V C 0.964 177.147 176.094 0.148 0.000 1.067 604 V CA -0.162 62.223 62.300 0.143 0.000 1.044 604 V CB 1.786 33.692 31.823 0.139 0.000 1.050 604 V HN 1.253 nan 8.190 nan 0.000 0.475 605 G N 1.689 110.585 108.800 0.160 0.000 2.356 605 G HA2 0.648 4.608 3.960 -0.000 0.000 0.322 605 G HA3 0.648 4.608 3.960 -0.000 0.000 0.322 605 G C -0.586 174.433 174.900 0.199 0.000 1.125 605 G CA -0.071 45.135 45.100 0.176 0.000 0.885 605 G HN 1.813 nan 8.290 nan 0.000 0.467 606 V N -0.911 119.123 119.914 0.199 0.000 2.925 606 V HA 1.002 5.122 4.120 -0.000 0.000 0.311 606 V C -0.149 176.071 176.094 0.211 0.000 1.104 606 V CA -0.628 61.800 62.300 0.213 0.000 0.954 606 V CB 1.185 33.128 31.823 0.199 0.000 1.022 606 V HN 1.790 nan 8.190 nan 0.000 0.427 607 A N 2.378 125.335 122.820 0.229 0.000 2.586 607 A HA 0.904 5.224 4.320 -0.000 0.000 0.290 607 A C -1.508 176.224 177.584 0.247 0.000 1.086 607 A CA -0.524 51.638 52.037 0.208 0.000 0.665 607 A CB 1.785 20.894 19.000 0.181 0.000 1.279 607 A HN 1.637 nan 8.150 nan 0.000 0.423 608 V N 0.507 120.548 119.914 0.211 0.000 2.540 608 V HA 0.854 4.974 4.120 -0.000 0.000 0.302 608 V C 0.174 176.385 176.094 0.195 0.000 1.035 608 V CA 0.160 62.603 62.300 0.239 0.000 0.873 608 V CB 1.482 33.427 31.823 0.204 0.000 0.992 608 V HN 1.259 nan 8.190 nan 0.000 0.428 609 T N 0.000 114.706 114.554 0.254 0.000 3.816 609 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 609 T CA 0.000 62.192 62.100 0.153 0.000 1.349 609 T CB 0.000 68.884 68.868 0.026 0.000 0.612 609 T HN 0.000 nan 8.240 nan 0.000 0.658