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 3hf9_1_o DATA FIRST_RESID 310 DATA SEQUENCE EQAMRERSEL ARKGIARAKS VVALAYAGGV LFVAENPSRS LQKISELYDR DATA SEQUENCE VGFAAAGKFN EFDNLRRGGI QFADTRGYAY DRRDVTGRQL ANVYAQTLGT DATA SEQUENCE IFTEQAKPYE VELCVAEVAH YGETKRPELY RITYDGSIAD EPHFVVMGGT DATA SEQUENCE TEPIANALKE SYAENASLTD ALRIAVAALR AXXXXXXXXX XXXXXVASLE DATA SEQUENCE VAVLDANRPR RAFRRITGSA LQALL 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 310 E HA 0.000 nan 4.350 nan 0.000 0.291 310 E C 0.000 176.626 176.600 0.043 0.000 1.382 310 E CA 0.000 56.424 56.400 0.040 0.000 0.976 310 E CB 0.000 29.724 29.700 0.039 0.000 0.812 311 Q N 2.487 122.306 119.800 0.031 0.000 2.124 311 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 311 Q C 1.674 177.691 176.000 0.029 0.000 0.977 311 Q CA 2.295 58.116 55.803 0.029 0.000 0.850 311 Q CB -0.009 28.742 28.738 0.020 0.000 0.901 311 Q HN 0.593 nan 8.270 nan 0.000 0.429 312 A N 0.060 122.893 122.820 0.021 0.000 1.902 312 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 312 A C 1.981 179.573 177.584 0.014 0.000 1.181 312 A CA 1.590 53.631 52.037 0.007 0.000 0.623 312 A CB -0.512 18.486 19.000 -0.004 0.000 0.818 312 A HN 0.480 nan 8.150 nan 0.000 0.443 313 M N -0.347 119.280 119.600 0.045 0.000 2.117 313 M HA -0.086 4.394 4.480 -0.000 0.000 0.262 313 M C 2.101 178.496 176.300 0.157 0.000 1.065 313 M CA 1.486 56.849 55.300 0.104 0.000 1.114 313 M CB -0.377 32.311 32.600 0.146 0.000 1.361 313 M HN 0.402 nan 8.290 nan 0.000 0.408 314 R N -0.744 119.823 120.500 0.112 0.000 2.081 314 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 314 R C 2.234 178.588 176.300 0.090 0.000 1.131 314 R CA 1.697 57.863 56.100 0.110 0.000 0.960 314 R CB -0.606 29.737 30.300 0.071 0.000 0.856 314 R HN 0.555 nan 8.270 nan 0.000 0.436 315 E N 1.187 121.418 120.200 0.052 0.000 2.077 315 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 315 E C 1.960 178.568 176.600 0.014 0.000 0.989 315 E CA 1.087 57.501 56.400 0.023 0.000 0.800 315 E CB 0.119 29.821 29.700 0.004 0.000 0.746 315 E HN 0.276 nan 8.360 nan 0.000 0.452 316 R N 0.189 120.694 120.500 0.007 0.000 2.081 316 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 316 R C 2.726 179.088 176.300 0.103 0.000 1.131 316 R CA 1.315 57.385 56.100 -0.049 0.000 0.960 316 R CB -0.415 29.703 30.300 -0.303 0.000 0.856 316 R HN 0.112 nan 8.270 nan 0.000 0.436 317 S N 0.591 116.451 115.700 0.267 0.000 2.382 317 S HA -0.153 4.317 4.470 -0.000 0.000 0.228 317 S C 1.765 176.339 174.600 -0.043 0.000 1.027 317 S CA 1.170 59.541 58.200 0.284 0.000 0.991 317 S CB 0.008 63.429 63.200 0.368 0.000 0.823 317 S HN 0.191 nan 8.310 nan 0.000 0.469 318 E N 1.125 121.327 120.200 0.003 0.000 2.006 318 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 318 E C 2.123 178.674 176.600 -0.080 0.000 0.993 318 E CA 1.099 57.478 56.400 -0.036 0.000 0.808 318 E CB -1.084 28.615 29.700 -0.002 0.000 0.764 318 E HN 0.484 nan 8.360 nan 0.000 0.449 319 L N 1.047 122.236 121.223 -0.056 0.000 2.054 319 L HA -0.307 4.033 4.340 -0.000 0.000 0.220 319 L C 2.154 178.964 176.870 -0.099 0.000 1.081 319 L CA 2.734 57.539 54.840 -0.058 0.000 0.780 319 L CB -0.826 41.208 42.059 -0.042 0.000 0.893 319 L HN 0.130 nan 8.230 nan 0.000 0.438 320 A N -0.744 121.970 122.820 -0.176 0.000 1.845 320 A HA -0.253 4.067 4.320 -0.000 0.000 0.215 320 A C 2.535 179.904 177.584 -0.358 0.000 1.195 320 A CA 1.867 53.723 52.037 -0.301 0.000 0.616 320 A CB -0.797 17.865 19.000 -0.564 0.000 0.832 320 A HN 0.507 nan 8.150 nan 0.000 0.443 321 R N -0.193 120.015 120.500 -0.487 0.000 2.159 321 R HA -0.144 4.196 4.340 -0.000 0.000 0.237 321 R C 2.043 178.291 176.300 -0.088 0.000 1.131 321 R CA 1.712 57.664 56.100 -0.247 0.000 0.982 321 R CB -0.181 30.048 30.300 -0.118 0.000 0.868 321 R HN 0.569 nan 8.270 nan 0.000 0.453 322 K N -1.130 119.221 120.400 -0.082 0.000 2.007 322 K HA -0.030 4.290 4.320 -0.000 0.000 0.206 322 K C 2.078 178.664 176.600 -0.022 0.000 1.047 322 K CA 1.208 57.473 56.287 -0.035 0.000 0.937 322 K CB -0.344 32.139 32.500 -0.029 0.000 0.718 322 K HN 0.267 nan 8.250 nan 0.000 0.438 323 G N 1.698 110.481 108.800 -0.029 0.000 2.469 323 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 323 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 323 G C 1.484 176.392 174.900 0.014 0.000 1.136 323 G CA 0.888 45.986 45.100 -0.005 0.000 0.759 323 G HN 0.165 nan 8.290 nan 0.000 0.562 324 I N 1.053 121.628 120.570 0.008 0.000 2.353 324 I HA -0.048 4.122 4.170 -0.000 0.000 0.248 324 I C 3.070 179.204 176.117 0.029 0.000 1.119 324 I CA 0.788 62.108 61.300 0.033 0.000 1.417 324 I CB -0.109 37.922 38.000 0.052 0.000 1.078 324 I HN 0.223 nan 8.210 nan 0.000 0.421 325 A N 0.830 123.662 122.820 0.019 0.000 2.209 325 A HA -0.058 4.262 4.320 -0.000 0.000 0.212 325 A C 2.110 179.705 177.584 0.019 0.000 1.158 325 A CA 0.844 52.893 52.037 0.020 0.000 0.742 325 A CB -0.465 18.544 19.000 0.016 0.000 0.790 325 A HN 0.385 nan 8.150 nan 0.000 0.472 326 R N -0.822 119.690 120.500 0.020 0.000 2.334 326 R HA 0.394 4.734 4.340 -0.000 0.000 0.212 326 R C 0.756 177.074 176.300 0.030 0.000 0.897 326 R CA 0.433 56.546 56.100 0.022 0.000 1.056 326 R CB 0.197 30.508 30.300 0.019 0.000 1.046 326 R HN 0.391 nan 8.270 nan 0.000 0.513 327 A N 1.436 124.279 122.820 0.037 0.000 2.252 327 A HA 0.376 4.696 4.320 -0.000 0.000 0.305 327 A C -0.215 177.391 177.584 0.036 0.000 1.097 327 A CA -0.668 51.399 52.037 0.049 0.000 0.849 327 A CB 0.570 19.612 19.000 0.069 0.000 1.142 327 A HN -0.080 nan 8.150 nan 0.000 0.499 328 K N 0.932 121.356 120.400 0.041 0.000 2.355 328 K HA 0.237 4.557 4.320 -0.000 0.000 0.270 328 K C 0.073 176.683 176.600 0.017 0.000 1.003 328 K CA 0.205 56.510 56.287 0.031 0.000 0.957 328 K CB 0.399 32.922 32.500 0.039 0.000 0.939 328 K HN 0.580 nan 8.250 nan 0.000 0.482 329 S N 0.541 116.250 115.700 0.015 0.000 2.610 329 S HA 0.456 4.926 4.470 -0.000 0.000 0.273 329 S C -0.096 174.510 174.600 0.010 0.000 1.274 329 S CA -0.864 57.341 58.200 0.009 0.000 1.023 329 S CB 1.190 64.398 63.200 0.012 0.000 0.962 329 S HN 0.307 nan 8.310 nan 0.000 0.523 330 V N 2.012 121.930 119.914 0.007 0.000 2.841 330 V HA 0.587 4.707 4.120 -0.000 0.000 0.310 330 V C -0.836 175.281 176.094 0.038 0.000 1.090 330 V CA -0.650 61.664 62.300 0.022 0.000 0.930 330 V CB 2.128 33.948 31.823 -0.005 0.000 1.014 330 V HN 0.644 nan 8.190 nan 0.000 0.425 331 V N 2.340 122.290 119.914 0.061 0.000 2.709 331 V HA 0.916 5.036 4.120 -0.000 0.000 0.308 331 V C -0.193 175.917 176.094 0.027 0.000 1.062 331 V CA -0.411 61.915 62.300 0.043 0.000 0.901 331 V CB 2.051 33.885 31.823 0.019 0.000 1.003 331 V HN 1.097 nan 8.190 nan 0.000 0.425 332 A N 5.841 128.636 122.820 -0.043 0.000 2.359 332 A HA 0.961 5.281 4.320 -0.000 0.000 0.303 332 A C -1.086 176.406 177.584 -0.153 0.000 1.066 332 A CA -0.476 51.404 52.037 -0.262 0.000 0.730 332 A CB 1.234 20.000 19.000 -0.389 0.000 1.211 332 A HN 1.123 nan 8.150 nan 0.000 0.439 333 L N 0.328 121.471 121.223 -0.133 0.000 2.422 333 L HA 0.983 5.323 4.340 -0.000 0.000 0.264 333 L C 0.064 176.977 176.870 0.072 0.000 0.984 333 L CA -1.003 53.840 54.840 0.004 0.000 0.819 333 L CB 1.856 43.950 42.059 0.059 0.000 1.330 333 L HN 0.730 nan 8.230 nan 0.000 0.410 334 A N 1.991 124.881 122.820 0.118 0.000 2.386 334 A HA 0.671 4.991 4.320 -0.000 0.000 0.248 334 A C -0.780 176.980 177.584 0.293 0.000 1.082 334 A CA 0.139 52.251 52.037 0.126 0.000 0.789 334 A CB 0.159 19.220 19.000 0.101 0.000 1.025 334 A HN 1.010 nan 8.150 nan 0.000 0.490 335 Y N -2.655 117.701 120.300 0.094 0.000 2.728 335 Y HA 0.633 5.183 4.550 -0.000 0.000 0.330 335 Y C 0.881 176.803 175.900 0.038 0.000 1.234 335 Y CA -0.409 57.733 58.100 0.069 0.000 1.070 335 Y CB 0.746 39.234 38.460 0.045 0.000 1.300 335 Y HN 0.713 nan 8.280 nan 0.000 0.467 336 A N 0.787 123.785 122.820 0.297 0.000 1.902 336 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 336 A C 1.851 179.445 177.584 0.017 0.000 1.181 336 A CA 1.929 54.047 52.037 0.135 0.000 0.623 336 A CB -1.590 17.503 19.000 0.155 0.000 0.818 336 A HN 1.301 nan 8.150 nan 0.000 0.443 337 G N -2.393 106.471 108.800 0.106 0.000 3.088 337 G HA2 0.443 4.403 3.960 -0.000 0.000 0.212 337 G HA3 0.443 4.403 3.960 -0.000 0.000 0.212 337 G C 0.802 175.333 174.900 -0.614 0.000 1.173 337 G CA 0.743 45.837 45.100 -0.009 0.000 0.779 337 G HN 1.472 nan 8.290 nan 0.000 0.540 338 G N -1.365 106.777 108.800 -1.097 0.000 2.055 338 G HA2 0.076 4.036 3.960 -0.000 0.000 0.160 338 G HA3 0.076 4.036 3.960 -0.000 0.000 0.160 338 G C -0.988 173.451 174.900 -0.768 0.000 1.087 338 G CA 0.014 44.680 45.100 -0.723 0.000 1.269 338 G HN 0.704 nan 8.290 nan 0.000 0.461 339 V N 0.665 120.302 119.914 -0.463 0.000 3.078 339 V HA 0.846 4.966 4.120 -0.000 0.000 0.311 339 V C -1.140 175.037 176.094 0.137 0.000 1.138 339 V CA -0.491 61.716 62.300 -0.154 0.000 1.007 339 V CB 1.941 33.681 31.823 -0.138 0.000 1.045 339 V HN 1.264 nan 8.190 nan 0.000 0.432 340 L N 2.531 123.788 121.223 0.057 0.000 2.438 340 L HA 0.719 5.059 4.340 -0.000 0.000 0.270 340 L C -1.719 175.059 176.870 -0.153 0.000 0.972 340 L CA 0.022 54.910 54.840 0.078 0.000 0.831 340 L CB 1.601 43.746 42.059 0.144 0.000 1.273 340 L HN 0.453 nan 8.230 nan 0.000 0.405 341 F N 4.877 124.881 119.950 0.090 0.000 2.426 341 F HA 0.709 5.236 4.527 -0.000 0.000 0.348 341 F C -0.249 175.581 175.800 0.050 0.000 1.124 341 F CA -0.633 57.411 58.000 0.073 0.000 1.008 341 F CB 2.043 41.104 39.000 0.102 0.000 1.139 341 F HN 0.154 nan 8.300 nan 0.000 0.452 342 V N 3.208 123.238 119.914 0.193 0.000 2.525 342 V HA 0.837 4.957 4.120 -0.000 0.000 0.299 342 V C -0.586 175.571 176.094 0.105 0.000 1.034 342 V CA -0.805 61.567 62.300 0.120 0.000 0.863 342 V CB 1.481 33.341 31.823 0.062 0.000 0.999 342 V HN 0.862 nan 8.190 nan 0.000 0.423 343 A N 3.756 126.633 122.820 0.095 0.000 2.414 343 A HA 0.831 5.151 4.320 -0.000 0.000 0.306 343 A C -0.320 177.296 177.584 0.054 0.000 1.054 343 A CA -0.765 51.314 52.037 0.069 0.000 0.724 343 A CB 1.263 20.303 19.000 0.067 0.000 1.267 343 A HN 0.971 nan 8.150 nan 0.000 0.418 344 E N 1.549 121.773 120.200 0.040 0.000 2.257 344 E HA 0.410 4.760 4.350 -0.000 0.000 0.278 344 E C -0.711 175.914 176.600 0.041 0.000 1.049 344 E CA -0.495 55.926 56.400 0.035 0.000 0.876 344 E CB 0.707 30.422 29.700 0.025 0.000 1.035 344 E HN 0.386 nan 8.360 nan 0.000 0.419 345 N N 4.666 123.390 118.700 0.041 0.000 2.629 345 N HA 0.145 4.885 4.740 -0.000 0.000 0.277 345 N C -2.248 173.280 175.510 0.030 0.000 1.188 345 N CA -1.951 51.125 53.050 0.044 0.000 0.835 345 N CB 1.663 40.188 38.487 0.063 0.000 1.420 345 N HN 0.288 nan 8.380 nan 0.000 0.542 346 P HA -0.070 nan 4.420 nan 0.000 0.214 346 P C 0.578 177.880 177.300 0.003 0.000 1.162 346 P CA 0.582 63.688 63.100 0.009 0.000 0.874 346 P CB 0.074 31.777 31.700 0.004 0.000 0.784 347 S N 0.365 116.060 115.700 -0.009 0.000 2.558 347 S HA -0.057 4.413 4.470 -0.000 0.000 0.291 347 S C 1.399 175.994 174.600 -0.009 0.000 1.306 347 S CA -0.201 57.983 58.200 -0.026 0.000 1.056 347 S CB 0.164 63.323 63.200 -0.068 0.000 0.836 347 S HN 0.264 nan 8.310 nan 0.000 0.504 348 R N 1.672 122.166 120.500 -0.011 0.000 2.334 348 R HA 0.197 4.537 4.340 -0.000 0.000 0.212 348 R C 1.096 177.401 176.300 0.007 0.000 0.897 348 R CA 0.660 56.764 56.100 0.006 0.000 1.056 348 R CB -0.131 30.173 30.300 0.006 0.000 1.046 348 R HN 0.595 nan 8.270 nan 0.000 0.513 349 S N 0.238 115.928 115.700 -0.016 0.000 2.554 349 S HA 0.299 4.769 4.470 -0.000 0.000 0.227 349 S C 0.558 175.138 174.600 -0.033 0.000 1.050 349 S CA -0.567 57.624 58.200 -0.015 0.000 0.927 349 S CB 0.229 63.412 63.200 -0.028 0.000 0.859 349 S HN 0.084 nan 8.310 nan 0.000 0.494 350 L N 2.603 123.765 121.223 -0.101 0.000 2.275 350 L HA 0.505 4.845 4.340 -0.000 0.000 0.288 350 L C -0.368 176.514 176.870 0.020 0.000 1.046 350 L CA -0.335 54.376 54.840 -0.214 0.000 0.805 350 L CB 1.206 42.913 42.059 -0.588 0.000 1.193 350 L HN 0.181 nan 8.230 nan 0.000 0.426 351 Q N 2.805 122.761 119.800 0.260 0.000 2.337 351 Q HA 0.354 4.694 4.340 -0.000 0.000 0.266 351 Q C -0.342 175.980 176.000 0.536 0.000 1.023 351 Q CA -0.718 55.283 55.803 0.329 0.000 0.829 351 Q CB 2.850 31.740 28.738 0.253 0.000 1.306 351 Q HN 0.497 nan 8.270 nan 0.000 0.449 352 K N 1.022 121.646 120.400 0.374 0.000 2.355 352 K HA 0.314 4.634 4.320 -0.000 0.000 0.198 352 K C 0.099 176.777 176.600 0.129 0.000 1.039 352 K CA 0.392 56.836 56.287 0.262 0.000 1.075 352 K CB 0.757 33.301 32.500 0.072 0.000 0.870 352 K HN 0.477 nan 8.250 nan 0.000 0.540 353 I N 0.406 121.084 120.570 0.180 0.000 2.465 353 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 353 I C -0.539 175.684 176.117 0.177 0.000 1.014 353 I CA -0.725 60.636 61.300 0.101 0.000 1.093 353 I CB 2.061 40.112 38.000 0.086 0.000 1.267 353 I HN -0.151 nan 8.210 nan 0.000 0.431 354 S N 4.318 120.081 115.700 0.105 0.000 2.618 354 S HA 0.339 4.809 4.470 -0.000 0.000 0.277 354 S C -1.227 173.021 174.600 -0.587 0.000 1.138 354 S CA -0.682 57.394 58.200 -0.206 0.000 0.844 354 S CB 2.004 65.150 63.200 -0.090 0.000 1.127 354 S HN 0.703 nan 8.310 nan 0.000 0.474 355 E N 3.642 123.263 120.200 -0.965 0.000 2.046 355 E HA 0.313 4.663 4.350 -0.000 0.000 0.279 355 E C 0.425 176.876 176.600 -0.249 0.000 0.989 355 E CA -0.492 55.462 56.400 -0.744 0.000 0.798 355 E CB 0.442 29.619 29.700 -0.871 0.000 1.086 355 E HN 0.703 nan 8.360 nan 0.000 0.399 356 L N 4.035 125.233 121.223 -0.043 0.000 2.056 356 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 356 L C 0.509 177.496 176.870 0.196 0.000 1.078 356 L CA 1.096 55.977 54.840 0.068 0.000 0.749 356 L CB -0.127 42.033 42.059 0.169 0.000 0.901 356 L HN 0.612 nan 8.230 nan 0.000 0.433 357 Y N -1.455 118.859 120.300 0.023 0.000 2.900 357 Y HA 0.098 4.648 4.550 -0.000 0.000 0.318 357 Y C 0.526 176.464 175.900 0.064 0.000 1.457 357 Y CA -1.120 57.007 58.100 0.044 0.000 1.082 357 Y CB 0.659 39.159 38.460 0.066 0.000 1.419 357 Y HN -0.140 nan 8.280 nan 0.000 0.459 358 D N 0.095 120.451 120.400 -0.073 0.000 2.104 358 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 358 D C 1.143 177.506 176.300 0.106 0.000 0.994 358 D CA 1.516 55.514 54.000 -0.002 0.000 0.830 358 D CB 0.167 40.962 40.800 -0.008 0.000 0.959 358 D HN 0.293 nan 8.370 nan 0.000 0.452 359 R N 0.306 120.887 120.500 0.134 0.000 2.432 359 R HA 0.199 4.539 4.340 -0.000 0.000 0.260 359 R C 0.301 176.684 176.300 0.139 0.000 0.935 359 R CA -0.145 55.992 56.100 0.061 0.000 1.080 359 R CB 0.539 30.734 30.300 -0.174 0.000 1.155 359 R HN 0.157 nan 8.270 nan 0.000 0.531 360 V N -0.887 119.154 119.914 0.212 0.000 2.540 360 V HA 0.896 5.016 4.120 -0.000 0.000 0.302 360 V C -0.192 176.066 176.094 0.274 0.000 1.035 360 V CA -0.670 61.775 62.300 0.242 0.000 0.873 360 V CB 1.768 33.725 31.823 0.224 0.000 0.992 360 V HN 0.196 nan 8.190 nan 0.000 0.428 361 G N 4.334 113.339 108.800 0.342 0.000 2.552 361 G HA2 0.768 4.728 3.960 -0.000 0.000 0.324 361 G HA3 0.768 4.728 3.960 -0.000 0.000 0.324 361 G C -1.526 173.533 174.900 0.265 0.000 1.217 361 G CA -0.697 44.587 45.100 0.308 0.000 0.989 361 G HN 1.302 nan 8.290 nan 0.000 0.490 362 F N 0.050 119.900 119.950 -0.167 0.000 2.588 362 F HA 0.727 5.254 4.527 -0.000 0.000 0.314 362 F C -0.629 174.988 175.800 -0.305 0.000 1.134 362 F CA -0.966 56.961 58.000 -0.123 0.000 0.961 362 F CB 1.713 40.688 39.000 -0.042 0.000 1.239 362 F HN 0.816 nan 8.300 nan 0.000 0.448 363 A N 3.996 126.329 122.820 -0.812 0.000 2.486 363 A HA 1.004 5.324 4.320 -0.000 0.000 0.300 363 A C -1.740 175.320 177.584 -0.874 0.000 1.048 363 A CA -0.162 51.473 52.037 -0.671 0.000 0.696 363 A CB 1.397 20.276 19.000 -0.202 0.000 1.278 363 A HN 1.802 nan 8.150 nan 0.000 0.405 364 A N 0.318 122.660 122.820 -0.798 0.000 2.515 364 A HA 1.003 5.323 4.320 -0.000 0.000 0.296 364 A C -0.372 176.755 177.584 -0.762 0.000 1.094 364 A CA -0.055 51.494 52.037 -0.813 0.000 0.718 364 A CB 1.514 19.959 19.000 -0.925 0.000 1.307 364 A HN 2.549 nan 8.150 nan 0.000 0.408 365 A N -0.355 122.147 122.820 -0.530 0.000 2.454 365 A HA 1.015 5.335 4.320 -0.000 0.000 0.302 365 A C 0.322 177.809 177.584 -0.161 0.000 1.079 365 A CA 0.210 52.047 52.037 -0.334 0.000 0.731 365 A CB 1.276 20.188 19.000 -0.146 0.000 1.299 365 A HN 2.864 nan 8.150 nan 0.000 0.413 366 G N 0.456 109.273 108.800 0.029 0.000 2.255 366 G HA2 0.094 4.054 3.960 -0.000 0.000 0.216 366 G HA3 0.094 4.054 3.960 -0.000 0.000 0.216 366 G C -0.587 174.515 174.900 0.338 0.000 1.307 366 G CA -0.286 44.917 45.100 0.171 0.000 1.162 366 G HN 0.822 nan 8.290 nan 0.000 0.494 367 K N 0.452 121.018 120.400 0.277 0.000 2.312 367 K HA 0.452 4.772 4.320 -0.000 0.000 0.287 367 K C 1.093 177.776 176.600 0.138 0.000 1.062 367 K CA -0.402 55.995 56.287 0.183 0.000 0.934 367 K CB 0.446 32.967 32.500 0.035 0.000 1.027 367 K HN 0.392 nan 8.250 nan 0.000 0.478 368 F N 5.530 125.411 119.950 -0.115 0.000 2.026 368 F HA -0.318 4.209 4.527 -0.000 0.000 0.296 368 F C 2.107 177.520 175.800 -0.645 0.000 1.133 368 F CA 2.337 59.956 58.000 -0.635 0.000 1.188 368 F CB -0.277 38.526 39.000 -0.328 0.000 0.968 368 F HN 0.768 nan 8.300 nan 0.000 0.476 369 N N 0.529 119.068 118.700 -0.267 0.000 2.247 369 N HA -0.269 4.471 4.740 -0.000 0.000 0.189 369 N C 1.401 176.660 175.510 -0.418 0.000 1.009 369 N CA 2.185 55.044 53.050 -0.319 0.000 0.872 369 N CB -0.900 37.518 38.487 -0.114 0.000 0.980 369 N HN 0.589 nan 8.380 nan 0.000 0.436 370 E N 0.038 119.980 120.200 -0.430 0.000 2.042 370 E HA -0.046 4.304 4.350 -0.000 0.000 0.189 370 E C 1.855 178.356 176.600 -0.166 0.000 0.974 370 E CA 1.002 57.120 56.400 -0.471 0.000 0.806 370 E CB -0.326 28.897 29.700 -0.795 0.000 0.769 370 E HN 0.564 nan 8.360 nan 0.000 0.451 371 F N 1.372 121.252 119.950 -0.116 0.000 2.407 371 F HA 0.029 4.556 4.527 -0.000 0.000 0.299 371 F C 1.589 177.355 175.800 -0.056 0.000 1.097 371 F CA 1.057 59.062 58.000 0.009 0.000 1.422 371 F CB -0.448 38.581 39.000 0.050 0.000 1.067 371 F HN -0.106 nan 8.300 nan 0.000 0.539 372 D N 0.787 120.728 120.400 -0.765 0.000 2.091 372 D HA -0.215 4.425 4.640 -0.000 0.000 0.199 372 D C 2.053 178.181 176.300 -0.286 0.000 0.980 372 D CA 1.633 55.245 54.000 -0.647 0.000 0.831 372 D CB -0.355 39.693 40.800 -1.253 0.000 0.987 372 D HN 0.243 nan 8.370 nan 0.000 0.460 373 N N -0.347 118.208 118.700 -0.242 0.000 2.089 373 N HA -0.210 4.530 4.740 -0.000 0.000 0.198 373 N C 1.820 177.354 175.510 0.039 0.000 1.017 373 N CA 1.613 54.627 53.050 -0.060 0.000 0.880 373 N CB -0.350 38.147 38.487 0.017 0.000 1.042 373 N HN 0.276 nan 8.380 nan 0.000 0.446 374 L N -0.200 121.101 121.223 0.130 0.000 2.046 374 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 374 L C 2.686 179.643 176.870 0.144 0.000 1.077 374 L CA 1.143 56.122 54.840 0.231 0.000 0.747 374 L CB -0.516 41.716 42.059 0.288 0.000 0.896 374 L HN 0.302 nan 8.230 nan 0.000 0.432 375 R N 0.470 120.893 120.500 -0.128 0.000 2.103 375 R HA -0.194 4.146 4.340 -0.000 0.000 0.242 375 R C 2.486 178.637 176.300 -0.249 0.000 1.142 375 R CA 1.610 57.373 56.100 -0.562 0.000 0.960 375 R CB -0.075 29.823 30.300 -0.670 0.000 0.858 375 R HN 0.314 nan 8.270 nan 0.000 0.439 376 R N -0.793 119.626 120.500 -0.135 0.000 2.062 376 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 376 R C 2.450 178.734 176.300 -0.026 0.000 1.136 376 R CA 1.333 57.386 56.100 -0.077 0.000 0.948 376 R CB -0.678 29.587 30.300 -0.059 0.000 0.845 376 R HN 0.396 nan 8.270 nan 0.000 0.430 377 G N 0.380 109.187 108.800 0.011 0.000 2.475 377 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 377 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 377 G C 1.459 176.364 174.900 0.008 0.000 1.125 377 G CA 1.048 46.164 45.100 0.026 0.000 0.755 377 G HN 0.473 nan 8.290 nan 0.000 0.565 378 G N 0.998 109.797 108.800 -0.001 0.000 2.404 378 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.214 378 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.214 378 G C 1.766 176.689 174.900 0.038 0.000 1.189 378 G CA 0.729 45.783 45.100 -0.076 0.000 0.789 378 G HN 0.420 nan 8.290 nan 0.000 0.533 379 I N 0.196 120.774 120.570 0.013 0.000 2.151 379 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 379 I C 3.063 179.220 176.117 0.067 0.000 1.080 379 I CA 1.189 62.514 61.300 0.041 0.000 1.339 379 I CB -0.260 37.729 38.000 -0.018 0.000 1.039 379 I HN 0.156 nan 8.210 nan 0.000 0.409 380 Q N 0.261 120.090 119.800 0.048 0.000 2.045 380 Q HA -0.266 4.074 4.340 -0.000 0.000 0.206 380 Q C 2.213 178.257 176.000 0.074 0.000 0.991 380 Q CA 2.205 58.037 55.803 0.048 0.000 0.851 380 Q CB -0.609 28.154 28.738 0.042 0.000 0.911 380 Q HN 0.518 nan 8.270 nan 0.000 0.418 381 F N 0.713 120.626 119.950 -0.060 0.000 2.075 381 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 381 F C 2.166 177.927 175.800 -0.064 0.000 1.113 381 F CA 1.692 59.647 58.000 -0.074 0.000 1.218 381 F CB -0.443 38.474 39.000 -0.138 0.000 0.984 381 F HN 0.074 nan 8.300 nan 0.000 0.472 382 A N 0.086 122.944 122.820 0.064 0.000 1.883 382 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 382 A C 2.078 179.605 177.584 -0.095 0.000 1.186 382 A CA 2.157 54.125 52.037 -0.115 0.000 0.624 382 A CB -1.225 17.792 19.000 0.029 0.000 0.822 382 A HN 0.490 nan 8.150 nan 0.000 0.444 383 D N -0.955 119.510 120.400 0.109 0.000 2.117 383 D HA -0.089 4.551 4.640 -0.000 0.000 0.197 383 D C 2.075 178.423 176.300 0.080 0.000 0.987 383 D CA 1.751 55.869 54.000 0.196 0.000 0.829 383 D CB -0.427 40.445 40.800 0.120 0.000 0.961 383 D HN 0.404 nan 8.370 nan 0.000 0.460 384 T N 1.180 115.713 114.554 -0.034 0.000 2.652 384 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 384 T C 1.949 176.614 174.700 -0.058 0.000 1.039 384 T CA 0.910 62.977 62.100 -0.053 0.000 1.153 384 T CB 0.075 68.871 68.868 -0.120 0.000 0.863 384 T HN 0.077 nan 8.240 nan 0.000 0.428 385 R N 0.715 121.070 120.500 -0.241 0.000 2.083 385 R HA -0.038 4.301 4.340 -0.000 0.000 0.237 385 R C 2.825 179.149 176.300 0.039 0.000 1.137 385 R CA 1.600 57.617 56.100 -0.137 0.000 0.951 385 R CB -1.420 28.630 30.300 -0.417 0.000 0.851 385 R HN 0.511 nan 8.270 nan 0.000 0.434 386 G N -0.185 108.608 108.800 -0.011 0.000 2.450 386 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.220 386 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.220 386 G C 1.394 176.395 174.900 0.168 0.000 1.130 386 G CA 0.733 45.907 45.100 0.124 0.000 0.760 386 G HN 0.362 nan 8.290 nan 0.000 0.557 387 Y N 1.482 121.800 120.300 0.030 0.000 2.243 387 Y HA 0.290 4.840 4.550 -0.000 0.000 0.293 387 Y C 2.777 178.638 175.900 -0.066 0.000 1.124 387 Y CA 0.921 59.018 58.100 -0.006 0.000 1.159 387 Y CB -0.160 38.289 38.460 -0.018 0.000 1.008 387 Y HN 0.205 nan 8.280 nan 0.000 0.527 388 A N -1.734 121.048 122.820 -0.063 0.000 2.206 388 A HA 0.084 4.404 4.320 -0.000 0.000 0.211 388 A C 0.343 177.526 177.584 -0.669 0.000 1.158 388 A CA 0.870 52.695 52.037 -0.353 0.000 0.761 388 A CB -0.525 18.279 19.000 -0.327 0.000 0.801 388 A HN 0.573 nan 8.150 nan 0.000 0.473 389 Y N -0.649 119.589 120.300 -0.104 0.000 2.264 389 Y HA 0.369 4.919 4.550 -0.000 0.000 0.090 389 Y C -0.362 175.493 175.900 -0.076 0.000 1.174 389 Y CA -0.317 57.730 58.100 -0.087 0.000 1.723 389 Y CB 0.134 38.547 38.460 -0.078 0.000 1.091 389 Y HN 0.280 nan 8.280 nan 0.000 0.216 390 D N -1.193 119.296 120.400 0.149 0.000 2.493 390 D HA 0.392 5.032 4.640 -0.000 0.000 0.239 390 D C 0.080 176.441 176.300 0.102 0.000 1.049 390 D CA -0.820 53.226 54.000 0.077 0.000 1.008 390 D CB 1.269 42.099 40.800 0.051 0.000 1.398 390 D HN 0.092 nan 8.370 nan 0.000 0.513 391 R N -0.589 119.987 120.500 0.128 0.000 2.189 391 R HA 0.083 4.423 4.340 -0.000 0.000 0.218 391 R C 1.616 178.049 176.300 0.221 0.000 1.074 391 R CA 0.543 56.786 56.100 0.238 0.000 0.991 391 R CB 0.020 30.476 30.300 0.260 0.000 0.883 391 R HN 0.363 nan 8.270 nan 0.000 0.457 392 R N 0.193 120.762 120.500 0.114 0.000 2.236 392 R HA -0.091 4.249 4.340 -0.000 0.000 0.208 392 R C 1.365 177.693 176.300 0.047 0.000 1.036 392 R CA 1.031 57.174 56.100 0.071 0.000 1.001 392 R CB -0.069 30.192 30.300 -0.066 0.000 0.896 392 R HN 0.201 nan 8.270 nan 0.000 0.464 393 D N 0.244 120.646 120.400 0.004 0.000 2.219 393 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 393 D C -0.040 176.205 176.300 -0.091 0.000 0.970 393 D CA 0.506 54.468 54.000 -0.063 0.000 0.851 393 D CB 0.322 41.056 40.800 -0.109 0.000 0.943 393 D HN -0.156 nan 8.370 nan 0.000 0.488 394 V N 1.407 121.242 119.914 -0.132 0.000 2.470 394 V HA 0.315 4.435 4.120 -0.000 0.000 0.276 394 V C 0.500 176.563 176.094 -0.051 0.000 1.040 394 V CA 0.289 62.458 62.300 -0.218 0.000 1.008 394 V CB 0.609 32.012 31.823 -0.700 0.000 0.990 394 V HN 0.344 nan 8.190 nan 0.000 0.477 395 T N 1.252 115.790 114.554 -0.026 0.000 2.903 395 T HA 0.571 4.921 4.350 -0.000 0.000 0.299 395 T C 1.134 175.837 174.700 0.005 0.000 1.093 395 T CA -0.036 62.080 62.100 0.027 0.000 1.002 395 T CB 1.845 70.728 68.868 0.025 0.000 1.127 395 T HN 0.577 nan 8.240 nan 0.000 0.488 396 G N 0.864 109.692 108.800 0.046 0.000 2.446 396 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 396 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 396 G C 1.515 176.247 174.900 -0.280 0.000 1.168 396 G CA 0.532 45.639 45.100 0.012 0.000 0.771 396 G HN 0.751 nan 8.290 nan 0.000 0.551 397 R N 0.510 120.851 120.500 -0.264 0.000 2.133 397 R HA -0.195 4.145 4.340 -0.000 0.000 0.245 397 R C 2.553 178.662 176.300 -0.318 0.000 1.137 397 R CA 2.442 58.298 56.100 -0.407 0.000 0.947 397 R CB -0.865 29.382 30.300 -0.088 0.000 0.865 397 R HN 0.598 nan 8.270 nan 0.000 0.437 398 Q N 0.010 119.709 119.800 -0.168 0.000 1.993 398 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 398 Q C 2.479 178.370 176.000 -0.182 0.000 0.984 398 Q CA 1.723 57.451 55.803 -0.124 0.000 0.837 398 Q CB -0.148 28.568 28.738 -0.036 0.000 0.902 398 Q HN 0.392 nan 8.270 nan 0.000 0.423 399 L N 0.273 121.403 121.223 -0.155 0.000 2.042 399 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 399 L C 2.577 179.312 176.870 -0.225 0.000 1.076 399 L CA 1.135 55.835 54.840 -0.233 0.000 0.749 399 L CB -0.615 41.402 42.059 -0.069 0.000 0.893 399 L HN 0.346 nan 8.230 nan 0.000 0.432 400 A N 0.070 122.794 122.820 -0.160 0.000 1.883 400 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 400 A C 2.110 179.628 177.584 -0.111 0.000 1.186 400 A CA 2.086 54.072 52.037 -0.085 0.000 0.624 400 A CB -0.781 18.018 19.000 -0.335 0.000 0.822 400 A HN 0.474 nan 8.150 nan 0.000 0.444 401 N N 0.386 118.967 118.700 -0.198 0.000 2.060 401 N HA -0.163 4.577 4.740 -0.000 0.000 0.195 401 N C 1.635 177.030 175.510 -0.192 0.000 1.028 401 N CA 2.012 54.962 53.050 -0.165 0.000 0.861 401 N CB -0.533 37.855 38.487 -0.164 0.000 1.029 401 N HN 0.215 nan 8.380 nan 0.000 0.428 402 V N 0.144 119.863 119.914 -0.325 0.000 2.295 402 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 402 V C 1.898 177.807 176.094 -0.308 0.000 1.049 402 V CA 1.492 63.511 62.300 -0.468 0.000 1.024 402 V CB -0.843 30.406 31.823 -0.957 0.000 0.648 402 V HN 0.257 nan 8.190 nan 0.000 0.447 403 Y N 0.701 120.890 120.300 -0.185 0.000 2.224 403 Y HA -0.126 4.424 4.550 -0.000 0.000 0.289 403 Y C 2.499 178.344 175.900 -0.091 0.000 1.146 403 Y CA 0.855 58.894 58.100 -0.102 0.000 1.182 403 Y CB -1.096 37.346 38.460 -0.030 0.000 0.983 403 Y HN 0.188 nan 8.280 nan 0.000 0.524 404 A N -0.090 122.762 122.820 0.053 0.000 1.858 404 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 404 A C 2.129 179.694 177.584 -0.031 0.000 1.190 404 A CA 1.857 53.890 52.037 -0.007 0.000 0.617 404 A CB -0.749 18.229 19.000 -0.037 0.000 0.827 404 A HN 0.517 nan 8.150 nan 0.000 0.443 405 Q N -1.009 118.756 119.800 -0.059 0.000 2.291 405 Q HA -0.108 4.232 4.340 -0.000 0.000 0.206 405 Q C 1.988 177.957 176.000 -0.051 0.000 0.976 405 Q CA 1.681 57.447 55.803 -0.061 0.000 0.875 405 Q CB -0.258 28.429 28.738 -0.084 0.000 0.927 405 Q HN 0.707 nan 8.270 nan 0.000 0.450 406 T N 0.914 115.438 114.554 -0.050 0.000 2.852 406 T HA 0.010 4.360 4.350 -0.000 0.000 0.256 406 T C 1.881 176.551 174.700 -0.051 0.000 1.038 406 T CA 0.444 62.513 62.100 -0.051 0.000 1.141 406 T CB -0.077 68.771 68.868 -0.033 0.000 0.869 406 T HN 0.146 nan 8.240 nan 0.000 0.439 407 L N 0.881 122.094 121.223 -0.017 0.000 2.083 407 L HA -0.019 4.320 4.340 -0.000 0.000 0.209 407 L C 2.939 179.828 176.870 0.031 0.000 1.083 407 L CA 1.295 56.128 54.840 -0.012 0.000 0.752 407 L CB -0.902 41.170 42.059 0.021 0.000 0.899 407 L HN 0.376 nan 8.230 nan 0.000 0.433 408 G N -0.954 107.851 108.800 0.008 0.000 2.446 408 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 408 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 408 G C 1.570 176.520 174.900 0.082 0.000 1.168 408 G CA 1.317 46.437 45.100 0.032 0.000 0.771 408 G HN 0.258 nan 8.290 nan 0.000 0.551 409 T N 1.259 115.831 114.554 0.030 0.000 2.708 409 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 409 T C 2.402 177.120 174.700 0.029 0.000 1.037 409 T CA 1.057 63.170 62.100 0.022 0.000 1.146 409 T CB -0.189 68.671 68.868 -0.013 0.000 0.865 409 T HN 0.241 nan 8.240 nan 0.000 0.435 410 I N 0.251 120.818 120.570 -0.005 0.000 2.163 410 I HA -0.175 3.995 4.170 -0.000 0.000 0.243 410 I C 2.113 178.277 176.117 0.077 0.000 1.085 410 I CA 1.468 62.753 61.300 -0.026 0.000 1.347 410 I CB -0.418 37.467 38.000 -0.192 0.000 1.044 410 I HN 0.166 nan 8.210 nan 0.000 0.408 411 F N 1.218 121.172 119.950 0.006 0.000 2.250 411 F HA -0.259 4.268 4.527 -0.000 0.000 0.301 411 F C 2.401 178.226 175.800 0.043 0.000 1.077 411 F CA 1.826 59.860 58.000 0.057 0.000 1.348 411 F CB -0.219 38.830 39.000 0.081 0.000 1.040 411 F HN -0.043 nan 8.300 nan 0.000 0.509 412 T N -0.885 113.745 114.554 0.126 0.000 2.953 412 T HA -0.024 4.326 4.350 -0.000 0.000 0.247 412 T C 1.568 176.258 174.700 -0.017 0.000 1.029 412 T CA 1.282 63.411 62.100 0.050 0.000 1.144 412 T CB 0.016 68.942 68.868 0.096 0.000 0.870 412 T HN 0.268 nan 8.240 nan 0.000 0.446 413 E N 0.067 120.266 120.200 -0.002 0.000 2.473 413 E HA 0.191 4.541 4.350 -0.000 0.000 0.204 413 E C 0.749 177.342 176.600 -0.012 0.000 0.994 413 E CA -0.046 56.349 56.400 -0.008 0.000 0.945 413 E CB 0.649 30.350 29.700 0.001 0.000 0.990 413 E HN 0.441 nan 8.360 nan 0.000 0.493 414 Q N -0.211 119.583 119.800 -0.011 0.000 2.237 414 Q HA 0.383 4.723 4.340 -0.000 0.000 0.219 414 Q C 0.921 176.916 176.000 -0.009 0.000 0.999 414 Q CA -0.087 55.719 55.803 0.004 0.000 0.959 414 Q CB 1.235 29.994 28.738 0.034 0.000 1.173 414 Q HN 0.089 nan 8.270 nan 0.000 0.527 415 A N 0.905 123.730 122.820 0.008 0.000 1.897 415 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 415 A C 0.676 178.253 177.584 -0.013 0.000 1.181 415 A CA 1.258 53.292 52.037 -0.006 0.000 0.620 415 A CB 0.194 19.197 19.000 0.005 0.000 0.821 415 A HN 0.479 nan 8.150 nan 0.000 0.443 416 K N 0.426 120.840 120.400 0.023 0.000 2.397 416 K HA 0.392 4.712 4.320 -0.000 0.000 0.253 416 K C -3.088 173.572 176.600 0.100 0.000 0.932 416 K CA -2.516 53.789 56.287 0.029 0.000 0.795 416 K CB 1.980 34.502 32.500 0.036 0.000 1.159 416 K HN 0.021 nan 8.250 nan 0.000 0.424 417 P HA -0.037 nan 4.420 nan 0.000 0.269 417 P C -0.858 176.652 177.300 0.350 0.000 1.209 417 P CA -0.090 63.141 63.100 0.219 0.000 0.776 417 P CB 0.310 32.140 31.700 0.216 0.000 0.876 418 Y N 0.961 121.363 120.300 0.169 0.000 2.465 418 Y HA 0.025 4.575 4.550 -0.000 0.000 0.331 418 Y C 1.345 177.336 175.900 0.152 0.000 1.102 418 Y CA -0.079 58.105 58.100 0.141 0.000 1.358 418 Y CB -0.054 38.493 38.460 0.144 0.000 1.213 418 Y HN 0.383 nan 8.280 nan 0.000 0.525 419 E N 3.555 123.855 120.200 0.168 0.000 1.979 419 E HA 0.347 4.697 4.350 -0.000 0.000 0.285 419 E C -0.637 176.057 176.600 0.156 0.000 1.188 419 E CA -0.344 56.126 56.400 0.116 0.000 1.214 419 E CB -0.042 29.684 29.700 0.044 0.000 1.210 419 E HN 0.380 nan 8.360 nan 0.000 0.477 420 V N -1.215 118.833 119.914 0.223 0.000 3.159 420 V HA 0.629 4.749 4.120 -0.000 0.000 0.308 420 V C -0.948 175.232 176.094 0.142 0.000 1.190 420 V CA -1.132 61.281 62.300 0.188 0.000 1.037 420 V CB 2.454 34.429 31.823 0.252 0.000 1.060 420 V HN 0.316 nan 8.190 nan 0.000 0.437 421 E N 1.228 121.442 120.200 0.023 0.000 2.274 421 E HA 0.664 5.014 4.350 -0.000 0.000 0.269 421 E C -2.051 174.457 176.600 -0.154 0.000 0.891 421 E CA -0.572 55.811 56.400 -0.028 0.000 0.784 421 E CB 1.851 31.546 29.700 -0.008 0.000 1.225 421 E HN 0.744 nan 8.360 nan 0.000 0.412 422 L N 3.005 124.125 121.223 -0.172 0.000 2.331 422 L HA 0.579 4.919 4.340 -0.000 0.000 0.275 422 L C -0.810 175.926 176.870 -0.223 0.000 1.022 422 L CA -0.850 53.801 54.840 -0.316 0.000 0.812 422 L CB 1.727 43.575 42.059 -0.351 0.000 1.257 422 L HN 0.718 nan 8.230 nan 0.000 0.435 423 C N 3.086 122.218 119.300 -0.281 0.000 2.397 423 C HA 0.796 5.256 4.460 -0.000 0.000 0.325 423 C C -0.704 174.303 174.990 0.027 0.000 1.201 423 C CA -0.539 58.446 59.018 -0.054 0.000 1.377 423 C CB 0.697 28.468 27.740 0.051 0.000 2.038 423 C HN 0.508 nan 8.230 nan 0.000 0.457 424 V N 5.902 125.925 119.914 0.182 0.000 2.370 424 V HA 0.770 4.890 4.120 -0.000 0.000 0.283 424 V C 0.513 176.831 176.094 0.373 0.000 1.023 424 V CA -0.066 62.411 62.300 0.295 0.000 0.857 424 V CB 1.274 33.264 31.823 0.278 0.000 0.985 424 V HN 1.113 nan 8.190 nan 0.000 0.443 425 A N 4.255 127.320 122.820 0.409 0.000 2.343 425 A HA 0.792 5.112 4.320 -0.000 0.000 0.316 425 A C -0.500 177.263 177.584 0.299 0.000 1.104 425 A CA -0.587 51.659 52.037 0.348 0.000 0.768 425 A CB 1.266 20.474 19.000 0.347 0.000 1.213 425 A HN 0.828 nan 8.150 nan 0.000 0.456 426 E N 1.775 122.113 120.200 0.230 0.000 2.221 426 E HA 0.698 5.048 4.350 -0.000 0.000 0.268 426 E C -1.584 175.072 176.600 0.093 0.000 0.933 426 E CA -0.543 55.959 56.400 0.170 0.000 0.809 426 E CB 1.957 31.760 29.700 0.173 0.000 1.190 426 E HN 0.457 nan 8.360 nan 0.000 0.406 427 V N 1.709 121.654 119.914 0.053 0.000 3.102 427 V HA 0.683 4.803 4.120 -0.000 0.000 0.312 427 V C -0.614 175.462 176.094 -0.029 0.000 1.135 427 V CA -0.418 61.885 62.300 0.004 0.000 1.022 427 V CB 1.959 33.786 31.823 0.006 0.000 1.056 427 V HN 0.935 nan 8.190 nan 0.000 0.436 428 A N 1.656 124.463 122.820 -0.022 0.000 2.386 428 A HA 0.466 4.786 4.320 -0.000 0.000 0.248 428 A C -0.201 177.382 177.584 -0.002 0.000 1.082 428 A CA 0.118 52.159 52.037 0.007 0.000 0.789 428 A CB -0.250 18.759 19.000 0.016 0.000 1.025 428 A HN 0.963 nan 8.150 nan 0.000 0.490 429 H N -0.332 118.782 119.070 0.073 0.000 2.757 429 H HA 0.143 4.699 4.556 -0.000 0.000 0.370 429 H C 0.878 176.275 175.328 0.116 0.000 1.172 429 H CA 1.258 57.372 56.048 0.109 0.000 1.426 429 H CB 0.151 29.978 29.762 0.108 0.000 1.438 429 H HN 0.763 nan 8.280 nan 0.000 0.612 430 Y N 1.683 122.084 120.300 0.167 0.000 2.002 430 Y HA -0.325 4.225 4.550 -0.000 0.000 0.268 430 Y C 2.363 178.311 175.900 0.080 0.000 1.177 430 Y CA 2.354 60.512 58.100 0.097 0.000 1.111 430 Y CB -0.808 37.704 38.460 0.087 0.000 0.952 430 Y HN 0.758 nan 8.280 nan 0.000 0.491 431 G N 0.465 109.357 108.800 0.152 0.000 2.480 431 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 431 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 431 G C 0.664 175.533 174.900 -0.051 0.000 1.200 431 G CA 0.915 46.025 45.100 0.015 0.000 0.782 431 G HN 0.624 nan 8.290 nan 0.000 0.554 432 E N 0.335 120.547 120.200 0.021 0.000 2.405 432 E HA 0.377 4.727 4.350 -0.000 0.000 0.253 432 E C -0.708 175.887 176.600 -0.009 0.000 1.257 432 E CA -0.169 56.241 56.400 0.016 0.000 0.960 432 E CB 0.272 30.004 29.700 0.052 0.000 1.077 432 E HN 0.189 nan 8.360 nan 0.000 0.512 433 T N -1.496 113.057 114.554 -0.002 0.000 2.824 433 T HA 0.614 4.964 4.350 -0.000 0.000 0.282 433 T C -0.487 174.214 174.700 0.002 0.000 0.993 433 T CA -0.993 61.100 62.100 -0.012 0.000 0.967 433 T CB 1.668 70.526 68.868 -0.016 0.000 0.960 433 T HN 0.594 nan 8.240 nan 0.000 0.441 434 K N 1.490 121.888 120.400 -0.003 0.000 2.597 434 K HA 0.430 4.750 4.320 -0.000 0.000 0.282 434 K C -1.454 175.137 176.600 -0.015 0.000 0.975 434 K CA -0.877 55.411 56.287 0.002 0.000 0.867 434 K CB 2.396 34.910 32.500 0.024 0.000 1.465 434 K HN 0.623 nan 8.250 nan 0.000 0.417 435 R N 3.023 123.511 120.500 -0.020 0.000 2.210 435 R HA 0.296 4.636 4.340 -0.000 0.000 0.338 435 R C -2.245 174.025 176.300 -0.050 0.000 1.062 435 R CA -1.635 54.441 56.100 -0.039 0.000 0.902 435 R CB 0.609 30.881 30.300 -0.047 0.000 1.050 435 R HN 0.358 nan 8.270 nan 0.000 0.461 436 P HA -0.135 nan 4.420 nan 0.000 0.261 436 P C -1.155 176.095 177.300 -0.083 0.000 1.165 436 P CA 0.708 63.774 63.100 -0.058 0.000 0.759 436 P CB 0.453 32.104 31.700 -0.083 0.000 0.772 437 E N 2.253 122.420 120.200 -0.055 0.000 2.166 437 E HA 0.438 4.788 4.350 -0.000 0.000 0.275 437 E C -0.746 175.753 176.600 -0.168 0.000 0.941 437 E CA -0.752 55.556 56.400 -0.153 0.000 0.784 437 E CB 0.970 30.624 29.700 -0.078 0.000 1.115 437 E HN 0.243 nan 8.360 nan 0.000 0.399 438 L N 3.054 124.070 121.223 -0.345 0.000 2.334 438 L HA 0.459 4.799 4.340 -0.000 0.000 0.276 438 L C -1.098 175.522 176.870 -0.415 0.000 1.014 438 L CA -0.582 54.126 54.840 -0.220 0.000 0.815 438 L CB 0.668 42.622 42.059 -0.175 0.000 1.268 438 L HN 0.471 nan 8.230 nan 0.000 0.428 439 Y N 1.223 121.517 120.300 -0.010 0.000 2.425 439 Y HA 0.612 5.162 4.550 -0.000 0.000 0.344 439 Y C -0.185 175.696 175.900 -0.031 0.000 0.969 439 Y CA -0.830 57.258 58.100 -0.021 0.000 1.052 439 Y CB 1.958 40.424 38.460 0.009 0.000 1.215 439 Y HN 0.428 nan 8.280 nan 0.000 0.451 440 R N 3.751 124.298 120.500 0.078 0.000 2.310 440 R HA 0.644 4.984 4.340 -0.000 0.000 0.324 440 R C -1.930 174.370 176.300 -0.000 0.000 0.955 440 R CA -0.633 55.471 56.100 0.006 0.000 0.830 440 R CB 0.509 30.782 30.300 -0.045 0.000 1.154 440 R HN 0.737 nan 8.270 nan 0.000 0.458 441 I N 3.625 124.183 120.570 -0.020 0.000 2.377 441 I HA 0.278 4.448 4.170 -0.000 0.000 0.293 441 I C 0.605 176.675 176.117 -0.079 0.000 0.987 441 I CA -0.293 60.983 61.300 -0.041 0.000 1.185 441 I CB 2.042 40.039 38.000 -0.006 0.000 1.341 441 I HN 0.637 nan 8.210 nan 0.000 0.455 442 T N 1.137 115.608 114.554 -0.139 0.000 2.938 442 T HA 0.348 4.698 4.350 -0.000 0.000 0.285 442 T C 1.074 175.626 174.700 -0.247 0.000 1.028 442 T CA -0.508 61.470 62.100 -0.204 0.000 1.005 442 T CB 0.623 69.266 68.868 -0.376 0.000 1.157 442 T HN 0.576 nan 8.240 nan 0.000 0.550 443 Y N 0.432 120.709 120.300 -0.038 0.000 2.446 443 Y HA -0.071 4.479 4.550 -0.000 0.000 0.287 443 Y C 1.457 177.301 175.900 -0.094 0.000 1.159 443 Y CA 1.297 59.406 58.100 0.016 0.000 1.297 443 Y CB -1.058 37.460 38.460 0.096 0.000 0.974 443 Y HN 0.670 nan 8.280 nan 0.000 0.557 444 D N -1.473 118.573 120.400 -0.589 0.000 2.398 444 D HA 0.223 4.863 4.640 -0.000 0.000 0.210 444 D C 1.796 177.857 176.300 -0.398 0.000 1.094 444 D CA 0.405 53.934 54.000 -0.786 0.000 0.839 444 D CB 0.173 40.263 40.800 -1.183 0.000 0.963 444 D HN 0.454 nan 8.370 nan 0.000 0.506 445 G N 0.008 108.656 108.800 -0.255 0.000 2.194 445 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.236 445 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.236 445 G C 0.275 175.085 174.900 -0.149 0.000 0.987 445 G CA 0.106 45.119 45.100 -0.145 0.000 0.635 445 G HN 0.365 nan 8.290 nan 0.000 0.520 446 S N 0.396 115.966 115.700 -0.217 0.000 2.537 446 S HA 0.481 4.951 4.470 -0.000 0.000 0.286 446 S C 0.233 174.758 174.600 -0.123 0.000 1.299 446 S CA 0.467 58.563 58.200 -0.173 0.000 1.067 446 S CB 1.216 64.283 63.200 -0.221 0.000 0.864 446 S HN 0.905 nan 8.310 nan 0.000 0.494 447 I N 2.648 123.175 120.570 -0.073 0.000 2.410 447 I HA 0.692 4.862 4.170 -0.000 0.000 0.286 447 I C -0.349 175.766 176.117 -0.004 0.000 1.009 447 I CA -0.698 60.589 61.300 -0.023 0.000 1.111 447 I CB 0.911 38.913 38.000 0.003 0.000 1.262 447 I HN 0.649 nan 8.210 nan 0.000 0.443 448 A N 5.714 128.532 122.820 -0.005 0.000 2.320 448 A HA 0.616 4.936 4.320 -0.000 0.000 0.334 448 A C -1.038 176.535 177.584 -0.019 0.000 1.147 448 A CA -0.538 51.482 52.037 -0.029 0.000 0.820 448 A CB 0.926 19.883 19.000 -0.071 0.000 1.218 448 A HN 0.756 nan 8.150 nan 0.000 0.482 449 D N 2.008 122.351 120.400 -0.095 0.000 2.375 449 D HA 0.207 4.847 4.640 -0.000 0.000 0.259 449 D C -0.617 175.512 176.300 -0.285 0.000 1.235 449 D CA -0.252 53.592 54.000 -0.260 0.000 0.924 449 D CB 0.427 40.983 40.800 -0.407 0.000 1.143 449 D HN 0.536 nan 8.370 nan 0.000 0.529 450 E N 1.960 121.987 120.200 -0.288 0.000 2.392 450 E HA 0.181 4.531 4.350 -0.000 0.000 0.259 450 E C -1.696 174.696 176.600 -0.346 0.000 1.108 450 E CA -1.536 54.678 56.400 -0.310 0.000 0.916 450 E CB 1.174 30.659 29.700 -0.359 0.000 0.989 450 E HN 0.299 nan 8.360 nan 0.000 0.432 451 P HA 0.136 nan 4.420 nan 0.000 0.251 451 P C 0.284 177.270 177.300 -0.523 0.000 1.198 451 P CA 0.751 63.578 63.100 -0.455 0.000 0.847 451 P CB 0.515 31.894 31.700 -0.535 0.000 1.082 452 H N -1.296 117.644 119.070 -0.215 0.000 2.326 452 H HA 0.346 4.902 4.556 -0.000 0.000 0.272 452 H C 0.368 175.573 175.328 -0.205 0.000 0.949 452 H CA 0.235 56.190 56.048 -0.156 0.000 1.175 452 H CB 0.275 29.974 29.762 -0.105 0.000 1.462 452 H HN 0.050 nan 8.280 nan 0.000 0.514 453 F N -1.434 118.367 119.950 -0.249 0.000 2.662 453 F HA 0.701 5.228 4.527 -0.000 0.000 0.312 453 F C -1.685 174.009 175.800 -0.176 0.000 1.113 453 F CA -1.439 56.406 58.000 -0.258 0.000 0.951 453 F CB 1.360 40.148 39.000 -0.354 0.000 1.344 453 F HN -0.301 nan 8.300 nan 0.000 0.462 454 V N 1.879 121.801 119.914 0.014 0.000 2.760 454 V HA 0.693 4.813 4.120 -0.000 0.000 0.309 454 V C -1.131 175.001 176.094 0.064 0.000 1.077 454 V CA -0.774 61.505 62.300 -0.035 0.000 0.910 454 V CB 2.015 33.796 31.823 -0.069 0.000 1.008 454 V HN 0.802 nan 8.190 nan 0.000 0.424 455 V N 5.515 125.464 119.914 0.059 0.000 2.588 455 V HA 0.656 4.776 4.120 -0.000 0.000 0.304 455 V C -0.359 175.747 176.094 0.019 0.000 1.042 455 V CA -0.427 61.908 62.300 0.058 0.000 0.877 455 V CB 1.832 33.709 31.823 0.089 0.000 0.996 455 V HN 0.884 nan 8.190 nan 0.000 0.425 456 M N 2.664 122.268 119.600 0.006 0.000 2.501 456 M HA 0.797 5.277 4.480 -0.000 0.000 0.293 456 M C 0.255 176.550 176.300 -0.008 0.000 1.192 456 M CA -0.214 55.079 55.300 -0.011 0.000 0.886 456 M CB 2.434 35.005 32.600 -0.047 0.000 1.710 456 M HN 0.997 nan 8.290 nan 0.000 0.457 457 G N 0.917 109.718 108.800 0.002 0.000 2.755 457 G HA2 0.295 4.255 3.960 -0.000 0.000 0.686 457 G HA3 0.295 4.255 3.960 -0.000 0.000 0.686 457 G C 0.140 175.049 174.900 0.015 0.000 1.427 457 G CA -0.120 44.985 45.100 0.008 0.000 0.873 457 G HN 1.650 nan 8.290 nan 0.000 0.580 458 G N -0.549 108.263 108.800 0.020 0.000 2.574 458 G HA2 0.264 4.224 3.960 -0.000 0.000 0.282 458 G HA3 0.264 4.224 3.960 -0.000 0.000 0.282 458 G C 0.796 175.708 174.900 0.020 0.000 1.257 458 G CA 1.435 46.547 45.100 0.019 0.000 0.956 458 G HN 2.881 nan 8.290 nan 0.000 0.560 459 T N -2.323 112.241 114.554 0.017 0.000 2.747 459 T HA 0.552 4.902 4.350 -0.000 0.000 0.301 459 T C 1.536 176.248 174.700 0.019 0.000 0.952 459 T CA 0.850 62.960 62.100 0.018 0.000 0.983 459 T CB 1.032 69.909 68.868 0.014 0.000 0.930 459 T HN 1.679 nan 8.240 nan 0.000 0.494 460 T N 0.922 115.489 114.554 0.023 0.000 2.937 460 T HA -0.009 4.341 4.350 -0.000 0.000 0.260 460 T C 1.487 176.205 174.700 0.030 0.000 1.051 460 T CA 0.437 62.553 62.100 0.028 0.000 1.141 460 T CB -0.299 68.588 68.868 0.032 0.000 0.879 460 T HN 0.506 nan 8.240 nan 0.000 0.459 461 E N 2.540 122.756 120.200 0.027 0.000 2.070 461 E HA -0.027 4.323 4.350 -0.000 0.000 0.197 461 E C -0.421 176.191 176.600 0.020 0.000 1.004 461 E CA 1.629 58.045 56.400 0.027 0.000 0.805 461 E CB -1.512 28.201 29.700 0.022 0.000 0.744 461 E HN 0.464 nan 8.360 nan 0.000 0.451 462 P HA -0.139 nan 4.420 nan 0.000 0.217 462 P C 1.004 178.301 177.300 -0.005 0.000 1.148 462 P CA 1.254 64.356 63.100 0.003 0.000 0.828 462 P CB 0.026 31.728 31.700 0.003 0.000 0.783 463 I N -1.457 119.112 120.570 -0.001 0.000 2.494 463 I HA -0.049 4.120 4.170 -0.000 0.000 0.250 463 I C 2.342 178.442 176.117 -0.028 0.000 1.112 463 I CA 0.903 62.193 61.300 -0.017 0.000 1.438 463 I CB -0.900 37.097 38.000 -0.006 0.000 1.111 463 I HN -0.140 nan 8.210 nan 0.000 0.431 464 A N 1.643 124.480 122.820 0.029 0.000 1.902 464 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 464 A C 2.043 179.653 177.584 0.044 0.000 1.181 464 A CA 2.009 54.108 52.037 0.103 0.000 0.623 464 A CB -0.675 18.417 19.000 0.154 0.000 0.818 464 A HN 0.397 nan 8.150 nan 0.000 0.443 465 N N 0.659 119.372 118.700 0.022 0.000 2.106 465 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 465 N C 1.899 177.387 175.510 -0.037 0.000 1.029 465 N CA 1.685 54.739 53.050 0.006 0.000 0.848 465 N CB -0.797 37.695 38.487 0.008 0.000 1.007 465 N HN 0.446 nan 8.380 nan 0.000 0.423 466 A N 1.305 124.093 122.820 -0.053 0.000 1.927 466 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 466 A C 2.342 179.849 177.584 -0.128 0.000 1.185 466 A CA 1.235 53.228 52.037 -0.073 0.000 0.639 466 A CB -0.828 18.134 19.000 -0.065 0.000 0.820 466 A HN 0.243 nan 8.150 nan 0.000 0.451 467 L N -1.412 119.668 121.223 -0.238 0.000 2.044 467 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 467 L C 2.551 179.210 176.870 -0.352 0.000 1.075 467 L CA 1.538 56.115 54.840 -0.438 0.000 0.747 467 L CB -0.504 40.952 42.059 -1.005 0.000 0.903 467 L HN 0.334 nan 8.230 nan 0.000 0.435 468 K N 0.317 120.577 120.400 -0.234 0.000 2.077 468 K HA -0.282 4.038 4.320 -0.000 0.000 0.213 468 K C 1.973 178.579 176.600 0.011 0.000 1.051 468 K CA 2.435 58.724 56.287 0.004 0.000 0.929 468 K CB -0.144 32.408 32.500 0.087 0.000 0.715 468 K HN 0.549 nan 8.250 nan 0.000 0.451 469 E N -0.262 119.924 120.200 -0.022 0.000 2.140 469 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 469 E C 1.499 178.086 176.600 -0.022 0.000 0.973 469 E CA 1.209 57.601 56.400 -0.014 0.000 0.829 469 E CB 0.030 29.720 29.700 -0.017 0.000 0.781 469 E HN 0.189 nan 8.360 nan 0.000 0.466 470 S N -0.378 115.299 115.700 -0.038 0.000 2.605 470 S HA -0.000 4.470 4.470 -0.000 0.000 0.217 470 S C 0.013 174.603 174.600 -0.017 0.000 0.958 470 S CA -0.713 57.464 58.200 -0.038 0.000 0.919 470 S CB -0.474 62.696 63.200 -0.050 0.000 0.780 470 S HN 0.375 nan 8.310 nan 0.000 0.507 471 Y N 2.817 123.027 120.300 -0.150 0.000 2.425 471 Y HA 0.593 5.143 4.550 -0.000 0.000 0.347 471 Y C -0.081 175.761 175.900 -0.097 0.000 0.976 471 Y CA -1.568 56.443 58.100 -0.149 0.000 1.190 471 Y CB 0.214 38.548 38.460 -0.210 0.000 1.136 471 Y HN 0.282 nan 8.280 nan 0.000 0.517 472 A N 6.608 129.057 122.820 -0.618 0.000 2.258 472 A HA 0.399 4.719 4.320 -0.000 0.000 0.316 472 A C -0.297 176.769 177.584 -0.863 0.000 1.279 472 A CA -0.813 50.868 52.037 -0.594 0.000 0.876 472 A CB -0.024 18.806 19.000 -0.282 0.000 1.170 472 A HN 0.857 nan 8.150 nan 0.000 0.520 473 E N 2.331 122.064 120.200 -0.777 0.000 2.404 473 E HA 0.204 4.554 4.350 -0.000 0.000 0.261 473 E C -0.296 176.216 176.600 -0.147 0.000 1.074 473 E CA -0.017 56.136 56.400 -0.411 0.000 0.917 473 E CB 0.030 29.693 29.700 -0.061 0.000 0.965 473 E HN 0.620 nan 8.360 nan 0.000 0.433 474 N N -0.127 118.576 118.700 0.005 0.000 2.754 474 N HA -0.222 4.518 4.740 -0.000 0.000 0.248 474 N C -0.937 174.596 175.510 0.039 0.000 1.093 474 N CA 0.866 53.947 53.050 0.051 0.000 0.699 474 N CB -1.504 36.996 38.487 0.022 0.000 1.016 474 N HN 0.713 nan 8.380 nan 0.000 0.552 475 A N -0.327 122.511 122.820 0.030 0.000 2.346 475 A HA 0.602 4.922 4.320 -0.000 0.000 0.252 475 A C 0.937 178.522 177.584 0.003 0.000 1.089 475 A CA 0.274 52.303 52.037 -0.014 0.000 0.797 475 A CB 0.580 19.547 19.000 -0.055 0.000 1.047 475 A HN 0.400 nan 8.150 nan 0.000 0.494 476 S N -0.413 115.257 115.700 -0.050 0.000 2.584 476 S HA 0.154 4.624 4.470 -0.000 0.000 0.270 476 S C 1.215 175.677 174.600 -0.230 0.000 1.346 476 S CA 0.003 58.153 58.200 -0.084 0.000 1.018 476 S CB 0.248 63.408 63.200 -0.067 0.000 0.899 476 S HN 1.232 nan 8.310 nan 0.000 0.542 477 L N 4.014 125.022 121.223 -0.357 0.000 2.042 477 L HA 0.002 4.342 4.340 -0.000 0.000 0.210 477 L C 2.623 179.315 176.870 -0.296 0.000 1.076 477 L CA 2.783 57.285 54.840 -0.563 0.000 0.749 477 L CB -1.557 40.217 42.059 -0.475 0.000 0.893 477 L HN 0.961 nan 8.230 nan 0.000 0.432 478 T N -0.921 113.527 114.554 -0.178 0.000 2.746 478 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 478 T C 1.416 176.055 174.700 -0.101 0.000 1.039 478 T CA 1.742 63.773 62.100 -0.114 0.000 1.142 478 T CB -0.390 68.432 68.868 -0.078 0.000 0.866 478 T HN 0.602 nan 8.240 nan 0.000 0.444 479 D N 1.528 121.867 120.400 -0.102 0.000 2.117 479 D HA 0.023 4.663 4.640 -0.000 0.000 0.197 479 D C 2.355 178.608 176.300 -0.078 0.000 0.987 479 D CA 1.238 55.191 54.000 -0.080 0.000 0.829 479 D CB -0.774 39.982 40.800 -0.075 0.000 0.961 479 D HN 0.522 nan 8.370 nan 0.000 0.460 480 A N 0.516 123.273 122.820 -0.105 0.000 1.902 480 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 480 A C 2.067 179.616 177.584 -0.058 0.000 1.181 480 A CA 1.000 52.997 52.037 -0.066 0.000 0.623 480 A CB -0.787 18.153 19.000 -0.100 0.000 0.818 480 A HN 0.231 nan 8.150 nan 0.000 0.443 481 L N -0.045 121.125 121.223 -0.088 0.000 2.046 481 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 481 L C 2.455 179.300 176.870 -0.042 0.000 1.077 481 L CA 1.927 56.731 54.840 -0.059 0.000 0.747 481 L CB -0.591 41.428 42.059 -0.067 0.000 0.896 481 L HN 0.359 nan 8.230 nan 0.000 0.432 482 R N -0.655 119.817 120.500 -0.046 0.000 2.075 482 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 482 R C 2.283 178.562 176.300 -0.035 0.000 1.126 482 R CA 1.798 57.875 56.100 -0.037 0.000 0.963 482 R CB -0.470 29.807 30.300 -0.039 0.000 0.858 482 R HN 0.395 nan 8.270 nan 0.000 0.435 483 I N 0.620 121.168 120.570 -0.036 0.000 2.226 483 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 483 I C 2.620 178.713 176.117 -0.040 0.000 1.100 483 I CA 1.217 62.497 61.300 -0.035 0.000 1.374 483 I CB -0.460 37.529 38.000 -0.018 0.000 1.057 483 I HN 0.200 nan 8.210 nan 0.000 0.413 484 A N 0.645 123.446 122.820 -0.032 0.000 1.855 484 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 484 A C 2.419 179.987 177.584 -0.027 0.000 1.191 484 A CA 1.678 53.695 52.037 -0.034 0.000 0.613 484 A CB -1.031 17.959 19.000 -0.017 0.000 0.829 484 A HN 0.210 nan 8.150 nan 0.000 0.442 485 V N 0.086 119.987 119.914 -0.021 0.000 2.469 485 V HA -0.268 3.852 4.120 -0.000 0.000 0.251 485 V C 2.994 179.076 176.094 -0.019 0.000 1.064 485 V CA 1.883 64.174 62.300 -0.015 0.000 1.066 485 V CB -1.347 30.468 31.823 -0.013 0.000 0.667 485 V HN 0.640 nan 8.190 nan 0.000 0.461 486 A N 0.377 123.181 122.820 -0.026 0.000 1.835 486 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 486 A C 2.471 180.035 177.584 -0.033 0.000 1.199 486 A CA 2.226 54.245 52.037 -0.029 0.000 0.615 486 A CB -1.128 17.851 19.000 -0.034 0.000 0.838 486 A HN 0.600 nan 8.150 nan 0.000 0.444 487 A N -0.777 122.015 122.820 -0.047 0.000 2.032 487 A HA -0.086 4.234 4.320 -0.000 0.000 0.221 487 A C 2.137 179.699 177.584 -0.037 0.000 1.165 487 A CA 1.569 53.572 52.037 -0.057 0.000 0.645 487 A CB -0.582 18.359 19.000 -0.099 0.000 0.807 487 A HN 0.507 nan 8.150 nan 0.000 0.453 488 L N -1.224 119.983 121.223 -0.026 0.000 2.156 488 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 488 L C 2.767 179.631 176.870 -0.009 0.000 1.095 488 L CA 0.800 55.633 54.840 -0.012 0.000 0.770 488 L CB -0.411 41.646 42.059 -0.004 0.000 0.914 488 L HN 0.430 nan 8.230 nan 0.000 0.439 489 R N 0.386 120.879 120.500 -0.012 0.000 2.103 489 R HA -0.127 4.213 4.340 -0.000 0.000 0.242 489 R C 1.348 177.644 176.300 -0.007 0.000 1.142 489 R CA 0.907 57.001 56.100 -0.009 0.000 0.960 489 R CB -0.710 29.583 30.300 -0.011 0.000 0.858 489 R HN 0.307 nan 8.270 nan 0.000 0.439 506 A N 0.302 123.128 122.820 0.010 0.000 2.470 506 A HA 0.642 4.962 4.320 -0.000 0.000 0.251 506 A C 1.396 178.989 177.584 0.015 0.000 1.245 506 A CA 0.904 52.948 52.037 0.013 0.000 0.932 506 A CB 0.200 19.206 19.000 0.010 0.000 1.037 506 A HN 0.597 nan 8.150 nan 0.000 0.522 507 S N 0.175 115.884 115.700 0.015 0.000 2.583 507 S HA 0.438 4.908 4.470 -0.000 0.000 0.239 507 S C -0.046 174.568 174.600 0.023 0.000 0.966 507 S CA -0.079 58.132 58.200 0.017 0.000 0.973 507 S CB -0.301 62.907 63.200 0.013 0.000 0.794 507 S HN 0.438 nan 8.310 nan 0.000 0.463 508 L N 1.504 122.743 121.223 0.027 0.000 2.362 508 L HA 0.532 4.872 4.340 -0.000 0.000 0.271 508 L C -0.230 176.668 176.870 0.046 0.000 1.002 508 L CA -0.440 54.421 54.840 0.035 0.000 0.818 508 L CB 2.264 44.340 42.059 0.028 0.000 1.298 508 L HN 0.098 nan 8.230 nan 0.000 0.420 509 E N 2.316 122.552 120.200 0.061 0.000 2.129 509 E HA 0.545 4.895 4.350 -0.000 0.000 0.268 509 E C -1.679 174.975 176.600 0.090 0.000 0.900 509 E CA -0.505 55.943 56.400 0.079 0.000 0.755 509 E CB 1.909 31.668 29.700 0.098 0.000 1.117 509 E HN 0.274 nan 8.360 nan 0.000 0.410 510 V N 2.559 122.519 119.914 0.078 0.000 2.656 510 V HA 0.874 4.994 4.120 -0.000 0.000 0.307 510 V C -0.554 175.573 176.094 0.055 0.000 1.051 510 V CA -0.568 61.779 62.300 0.078 0.000 0.893 510 V CB 1.603 33.453 31.823 0.046 0.000 0.999 510 V HN 0.803 nan 8.190 nan 0.000 0.426 511 A N 3.351 126.213 122.820 0.070 0.000 2.612 511 A HA 0.977 5.297 4.320 -0.000 0.000 0.293 511 A C -1.132 176.473 177.584 0.035 0.000 1.075 511 A CA -0.321 51.673 52.037 -0.072 0.000 0.680 511 A CB 2.203 21.065 19.000 -0.230 0.000 1.279 511 A HN 1.814 nan 8.150 nan 0.000 0.411 512 V N -1.434 118.429 119.914 -0.085 0.000 3.007 512 V HA 0.865 4.985 4.120 -0.000 0.000 0.311 512 V C -1.495 174.634 176.094 0.059 0.000 1.120 512 V CA -0.953 61.408 62.300 0.102 0.000 0.980 512 V CB 1.732 33.648 31.823 0.154 0.000 1.033 512 V HN 0.890 nan 8.190 nan 0.000 0.429 513 L N 2.933 124.263 121.223 0.179 0.000 2.262 513 L HA 0.629 4.969 4.340 -0.000 0.000 0.288 513 L C -0.446 176.474 176.870 0.083 0.000 1.035 513 L CA 0.319 55.260 54.840 0.169 0.000 0.820 513 L CB 0.500 42.696 42.059 0.227 0.000 1.204 513 L HN 0.932 nan 8.230 nan 0.000 0.424 514 D N 2.726 123.177 120.400 0.086 0.000 2.317 514 D HA 0.420 5.060 4.640 -0.000 0.000 0.234 514 D C 0.868 177.204 176.300 0.061 0.000 1.112 514 D CA 0.048 54.093 54.000 0.075 0.000 0.840 514 D CB 1.906 42.764 40.800 0.097 0.000 1.078 514 D HN 0.591 nan 8.370 nan 0.000 0.486 515 A N 4.422 127.248 122.820 0.010 0.000 1.933 515 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 515 A C 1.962 179.579 177.584 0.055 0.000 1.175 515 A CA 1.123 53.162 52.037 0.004 0.000 0.628 515 A CB -0.446 18.520 19.000 -0.057 0.000 0.814 515 A HN 0.637 nan 8.150 nan 0.000 0.444 516 N N 0.304 119.048 118.700 0.073 0.000 2.166 516 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 516 N C 0.528 176.232 175.510 0.324 0.000 1.019 516 N CA 0.477 53.612 53.050 0.143 0.000 0.856 516 N CB -0.467 38.091 38.487 0.118 0.000 0.993 516 N HN 0.222 nan 8.380 nan 0.000 0.426 517 R N 0.982 121.611 120.500 0.216 0.000 2.619 517 R HA -0.041 4.299 4.340 -0.000 0.000 0.268 517 R C -1.451 174.987 176.300 0.230 0.000 0.990 517 R CA -0.832 55.376 56.100 0.179 0.000 1.092 517 R CB -0.512 29.860 30.300 0.121 0.000 0.935 517 R HN 0.266 nan 8.270 nan 0.000 0.415 518 P HA -0.068 nan 4.420 nan 0.000 0.215 518 P C 0.899 178.198 177.300 -0.002 0.000 1.157 518 P CA 1.313 64.279 63.100 -0.224 0.000 0.859 518 P CB 0.331 31.829 31.700 -0.338 0.000 0.786 519 R N -1.904 118.611 120.500 0.025 0.000 3.007 519 R HA 0.229 4.569 4.340 -0.000 0.000 0.162 519 R C 0.382 176.721 176.300 0.065 0.000 1.083 519 R CA -0.177 55.957 56.100 0.057 0.000 1.093 519 R CB 0.544 30.859 30.300 0.025 0.000 1.305 519 R HN -0.147 nan 8.270 nan 0.000 0.511 520 R N 1.397 121.927 120.500 0.050 0.000 2.248 520 R HA 0.195 4.535 4.340 -0.000 0.000 0.337 520 R C 0.310 176.678 176.300 0.112 0.000 1.085 520 R CA 0.245 56.386 56.100 0.067 0.000 0.934 520 R CB 1.461 31.793 30.300 0.054 0.000 1.034 520 R HN 0.389 nan 8.270 nan 0.000 0.465 521 A N 4.532 127.433 122.820 0.136 0.000 2.016 521 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 521 A C 0.679 178.377 177.584 0.190 0.000 1.162 521 A CA 0.280 52.407 52.037 0.149 0.000 0.662 521 A CB -0.027 19.054 19.000 0.134 0.000 0.812 521 A HN 0.621 nan 8.150 nan 0.000 0.450 522 F N 0.964 120.965 119.950 0.085 0.000 2.529 522 F HA 0.423 4.950 4.527 -0.000 0.000 0.365 522 F C 0.763 176.615 175.800 0.088 0.000 1.102 522 F CA 0.243 58.301 58.000 0.097 0.000 1.271 522 F CB 0.389 39.435 39.000 0.077 0.000 1.120 522 F HN 0.118 nan 8.300 nan 0.000 0.579 523 R N 6.146 126.386 120.500 -0.434 0.000 2.508 523 R HA 0.305 4.645 4.340 -0.000 0.000 0.283 523 R C -1.398 174.674 176.300 -0.381 0.000 1.120 523 R CA -0.794 55.168 56.100 -0.231 0.000 0.958 523 R CB 1.339 31.597 30.300 -0.070 0.000 1.215 523 R HN 0.778 nan 8.270 nan 0.000 0.427 524 R N 4.718 125.101 120.500 -0.195 0.000 2.312 524 R HA 0.440 4.780 4.340 -0.000 0.000 0.311 524 R C -0.081 176.199 176.300 -0.033 0.000 1.004 524 R CA -0.481 55.553 56.100 -0.110 0.000 0.902 524 R CB 1.212 31.542 30.300 0.051 0.000 1.073 524 R HN 0.409 nan 8.270 nan 0.000 0.457 525 I N 2.134 122.689 120.570 -0.024 0.000 2.330 525 I HA 0.133 4.303 4.170 -0.000 0.000 0.286 525 I C 0.266 176.391 176.117 0.014 0.000 1.025 525 I CA -0.156 61.142 61.300 -0.003 0.000 1.197 525 I CB 1.833 39.828 38.000 -0.009 0.000 1.358 525 I HN 0.548 nan 8.210 nan 0.000 0.467 526 T N 4.545 119.111 114.554 0.020 0.000 3.226 526 T HA 0.707 5.057 4.350 -0.000 0.000 0.378 526 T C -0.030 174.682 174.700 0.020 0.000 1.380 526 T CA 0.168 62.284 62.100 0.026 0.000 1.396 526 T CB 0.028 68.919 68.868 0.038 0.000 1.044 526 T HN 0.994 nan 8.240 nan 0.000 0.586 527 G N 2.370 111.178 108.800 0.015 0.000 2.350 527 G HA2 0.046 4.006 3.960 -0.000 0.000 0.085 527 G HA3 0.046 4.006 3.960 -0.000 0.000 0.085 527 G C 1.090 175.994 174.900 0.007 0.000 1.159 527 G CA 0.510 45.617 45.100 0.012 0.000 1.146 527 G HN 1.066 nan 8.290 nan 0.000 0.449 528 S N 0.860 116.564 115.700 0.007 0.000 2.368 528 S HA 0.160 4.630 4.470 -0.000 0.000 0.225 528 S C 2.600 177.201 174.600 0.001 0.000 1.030 528 S CA 2.394 60.596 58.200 0.004 0.000 0.999 528 S CB -0.658 62.545 63.200 0.005 0.000 0.844 528 S HN 1.929 nan 8.310 nan 0.000 0.459 529 A N 1.845 124.666 122.820 0.002 0.000 1.902 529 A HA 0.090 4.410 4.320 -0.000 0.000 0.217 529 A C 2.254 179.834 177.584 -0.007 0.000 1.181 529 A CA 1.566 53.602 52.037 -0.002 0.000 0.623 529 A CB -0.912 18.088 19.000 0.000 0.000 0.818 529 A HN 0.566 nan 8.150 nan 0.000 0.443 530 L N -0.229 120.992 121.223 -0.004 0.000 2.046 530 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 530 L C 2.467 179.331 176.870 -0.009 0.000 1.077 530 L CA 2.785 57.621 54.840 -0.007 0.000 0.747 530 L CB -0.803 41.256 42.059 0.000 0.000 0.896 530 L HN 0.523 nan 8.230 nan 0.000 0.432 531 Q N -0.063 119.734 119.800 -0.005 0.000 2.084 531 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 531 Q C 2.125 178.120 176.000 -0.009 0.000 0.978 531 Q CA 2.216 58.016 55.803 -0.006 0.000 0.844 531 Q CB -0.490 28.246 28.738 -0.002 0.000 0.898 531 Q HN 0.574 nan 8.270 nan 0.000 0.426 532 A N 0.370 123.185 122.820 -0.009 0.000 1.902 532 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 532 A C 2.139 179.713 177.584 -0.017 0.000 1.181 532 A CA 1.443 53.473 52.037 -0.011 0.000 0.623 532 A CB -0.779 18.216 19.000 -0.009 0.000 0.818 532 A HN 0.472 nan 8.150 nan 0.000 0.443 533 L N -0.423 120.787 121.223 -0.022 0.000 2.046 533 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 533 L C 1.205 178.056 176.870 -0.031 0.000 1.077 533 L CA 0.247 55.067 54.840 -0.033 0.000 0.747 533 L CB -0.767 41.267 42.059 -0.041 0.000 0.896 533 L HN 0.332 nan 8.230 nan 0.000 0.432 534 L N 0.000 121.209 121.223 -0.024 0.000 2.949 534 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 534 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 534 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 534 L HN 0.000 nan 8.230 nan 0.000 0.502