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 1pnq_1_A DATA FIRST_RESID 285 DATA SEQUENCE SGHIEGRHMA GSAEDAAFIM KNASKVIIVP GYGMAVAQAQ HALREMADVL DATA SEQUENCE KKEGVEVSYA IHPVAGRMPG HMNVLLAEAN VPYDEVFELE EINSSFQTAD DATA SEQUENCE VAFVIGANDV TNPAAKTDPS SPIYGMPILD VEKAGTVLFI KRSMASGYAG DATA SEQUENCE VENELFFRNN TMMLFGDAKK MTEQIVQAMN 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 285 S HA 0.000 nan 4.470 nan 0.000 0.327 285 S C 0.000 174.659 174.600 0.098 0.000 1.055 285 S CA 0.000 58.225 58.200 0.041 0.000 1.107 285 S CB 0.000 63.210 63.200 0.017 0.000 0.593 286 G N 1.149 110.007 108.800 0.098 0.000 2.684 286 G HA2 0.561 4.521 3.960 0.000 0.000 0.255 286 G HA3 0.561 4.521 3.960 0.000 0.000 0.255 286 G C -0.451 174.595 174.900 0.245 0.000 1.219 286 G CA 0.433 45.629 45.100 0.160 0.000 0.901 286 G HN 1.179 nan 8.290 nan 0.000 0.548 287 H N -2.228 116.868 119.070 0.043 0.000 2.951 287 H HA 0.197 4.754 4.556 0.000 0.000 0.292 287 H C -1.836 173.513 175.328 0.035 0.000 1.412 287 H CA -1.019 55.049 56.048 0.034 0.000 1.206 287 H CB 0.188 29.969 29.762 0.031 0.000 1.862 287 H HN 0.425 nan 8.280 nan 0.000 0.502 288 I N 1.494 121.960 120.570 -0.175 0.000 2.385 288 I HA 0.283 4.453 4.170 0.000 0.000 0.294 288 I C 0.106 176.054 176.117 -0.281 0.000 0.988 288 I CA -0.293 60.863 61.300 -0.241 0.000 1.265 288 I CB 1.601 39.547 38.000 -0.090 0.000 1.388 288 I HN 0.584 nan 8.210 nan 0.000 0.480 289 E N 6.073 126.038 120.200 -0.392 0.000 2.294 289 E HA 0.510 4.861 4.350 0.000 0.000 0.272 289 E C -0.018 176.300 176.600 -0.470 0.000 0.896 289 E CA -0.308 55.911 56.400 -0.300 0.000 0.802 289 E CB 1.614 31.206 29.700 -0.179 0.000 1.267 289 E HN 0.840 nan 8.360 nan 0.000 0.406 290 G N 4.767 113.444 108.800 -0.206 0.000 2.531 290 G HA2 -0.356 3.604 3.960 0.000 0.000 0.274 290 G HA3 -0.356 3.604 3.960 0.000 0.000 0.274 290 G C 0.426 175.259 174.900 -0.112 0.000 1.159 290 G CA 0.207 45.234 45.100 -0.121 0.000 0.969 290 G HN 0.621 nan 8.290 nan 0.000 0.554 291 R N 1.550 122.058 120.500 0.013 0.000 2.427 291 R HA 0.203 4.543 4.340 0.000 0.000 0.262 291 R C 0.730 177.221 176.300 0.319 0.000 0.943 291 R CA 0.533 56.680 56.100 0.079 0.000 1.081 291 R CB 0.150 30.367 30.300 -0.138 0.000 1.166 291 R HN 0.801 nan 8.270 nan 0.000 0.534 292 H N -1.217 118.009 119.070 0.260 0.000 2.771 292 H HA 0.390 4.946 4.556 0.000 0.000 0.367 292 H C -1.043 174.329 175.328 0.072 0.000 1.172 292 H CA -1.266 54.905 56.048 0.204 0.000 1.186 292 H CB 1.432 31.308 29.762 0.191 0.000 1.790 292 H HN -0.199 nan 8.280 nan 0.000 0.556 293 M N 2.033 121.723 119.600 0.150 0.000 2.129 293 M HA 0.506 4.986 4.480 0.000 0.000 0.348 293 M C -1.114 175.215 176.300 0.049 0.000 1.116 293 M CA -0.414 54.908 55.300 0.036 0.000 1.022 293 M CB 0.686 33.313 32.600 0.044 0.000 1.599 293 M HN 0.683 nan 8.290 nan 0.000 0.449 294 A N 4.853 127.661 122.820 -0.021 0.000 2.412 294 A HA 0.708 5.028 4.320 0.000 0.000 0.334 294 A C 0.368 177.981 177.584 0.049 0.000 1.419 294 A CA -0.340 51.717 52.037 0.034 0.000 0.930 294 A CB -0.575 18.516 19.000 0.152 0.000 1.149 294 A HN 1.005 nan 8.150 nan 0.000 0.515 295 G N 1.126 109.932 108.800 0.011 0.000 2.563 295 G HA2 0.527 4.487 3.960 0.000 0.000 0.283 295 G HA3 0.527 4.487 3.960 0.000 0.000 0.283 295 G C 0.334 175.276 174.900 0.070 0.000 1.309 295 G CA 0.368 45.497 45.100 0.048 0.000 1.022 295 G HN 1.340 nan 8.290 nan 0.000 0.501 296 S N -2.267 113.477 115.700 0.073 0.000 2.709 296 S HA 0.634 5.104 4.470 0.000 0.000 0.302 296 S C 1.368 176.010 174.600 0.070 0.000 1.127 296 S CA 0.274 58.519 58.200 0.075 0.000 0.905 296 S CB 1.469 64.713 63.200 0.073 0.000 1.151 296 S HN 1.344 nan 8.310 nan 0.000 0.510 297 A N 0.742 123.603 122.820 0.069 0.000 1.917 297 A HA -0.097 4.224 4.320 0.000 0.000 0.219 297 A C 1.867 179.494 177.584 0.071 0.000 1.182 297 A CA 2.153 54.233 52.037 0.071 0.000 0.633 297 A CB -1.317 17.720 19.000 0.062 0.000 0.819 297 A HN 0.893 nan 8.150 nan 0.000 0.448 298 E N 0.165 120.404 120.200 0.065 0.000 2.106 298 E HA -0.100 4.250 4.350 0.000 0.000 0.192 298 E C 1.537 178.200 176.600 0.106 0.000 0.984 298 E CA 1.300 57.743 56.400 0.072 0.000 0.806 298 E CB -0.280 29.446 29.700 0.044 0.000 0.750 298 E HN 0.685 nan 8.360 nan 0.000 0.458 299 D N 0.293 120.748 120.400 0.092 0.000 2.092 299 D HA -0.176 4.464 4.640 0.000 0.000 0.193 299 D C 1.847 178.240 176.300 0.154 0.000 0.994 299 D CA 1.752 55.824 54.000 0.120 0.000 0.828 299 D CB -0.333 40.519 40.800 0.087 0.000 0.963 299 D HN 0.230 nan 8.370 nan 0.000 0.450 300 A N 0.770 123.659 122.820 0.116 0.000 1.908 300 A HA -0.106 4.214 4.320 0.000 0.000 0.218 300 A C 2.259 179.884 177.584 0.070 0.000 1.181 300 A CA 2.338 54.439 52.037 0.107 0.000 0.627 300 A CB -1.015 18.066 19.000 0.135 0.000 0.818 300 A HN 0.250 nan 8.150 nan 0.000 0.445 301 A N -1.264 121.601 122.820 0.076 0.000 1.877 301 A HA -0.038 4.283 4.320 0.000 0.000 0.216 301 A C 2.068 179.694 177.584 0.070 0.000 1.186 301 A CA 1.657 53.721 52.037 0.046 0.000 0.620 301 A CB -0.745 18.291 19.000 0.061 0.000 0.822 301 A HN 0.652 nan 8.150 nan 0.000 0.443 302 F N 0.709 120.654 119.950 -0.009 0.000 2.075 302 F HA -0.166 4.361 4.527 0.000 0.000 0.297 302 F C 2.052 177.846 175.800 -0.011 0.000 1.113 302 F CA 1.745 59.741 58.000 -0.008 0.000 1.218 302 F CB -0.313 38.688 39.000 0.003 0.000 0.984 302 F HN 0.185 nan 8.300 nan 0.000 0.472 303 I N -0.195 120.417 120.570 0.071 0.000 2.127 303 I HA -0.398 3.772 4.170 0.000 0.000 0.241 303 I C 2.480 178.531 176.117 -0.108 0.000 1.075 303 I CA 1.927 63.214 61.300 -0.023 0.000 1.334 303 I CB -0.497 37.545 38.000 0.070 0.000 1.040 303 I HN 0.237 nan 8.210 nan 0.000 0.405 304 M N -0.069 119.479 119.600 -0.087 0.000 2.156 304 M HA -0.178 4.302 4.480 0.000 0.000 0.264 304 M C 2.381 178.591 176.300 -0.150 0.000 1.067 304 M CA 1.441 56.668 55.300 -0.123 0.000 1.131 304 M CB -0.390 32.116 32.600 -0.156 0.000 1.368 304 M HN 0.074 nan 8.290 nan 0.000 0.416 305 K N 0.473 120.783 120.400 -0.151 0.000 2.281 305 K HA -0.150 4.170 4.320 0.000 0.000 0.203 305 K C 0.891 177.378 176.600 -0.189 0.000 1.046 305 K CA 1.120 57.317 56.287 -0.149 0.000 0.938 305 K CB 0.027 32.456 32.500 -0.118 0.000 0.737 305 K HN 0.340 nan 8.250 nan 0.000 0.458 306 N N -0.170 118.371 118.700 -0.264 0.000 2.203 306 N HA 0.086 4.826 4.740 0.000 0.000 0.207 306 N C -0.300 175.096 175.510 -0.189 0.000 1.130 306 N CA 0.148 53.031 53.050 -0.278 0.000 0.861 306 N CB 1.007 39.203 38.487 -0.484 0.000 1.005 306 N HN 0.147 nan 8.380 nan 0.000 0.507 307 A N 0.398 123.127 122.820 -0.152 0.000 2.239 307 A HA 0.496 4.816 4.320 0.000 0.000 0.303 307 A C 1.177 178.702 177.584 -0.098 0.000 1.114 307 A CA -0.160 51.811 52.037 -0.110 0.000 0.871 307 A CB 0.534 19.477 19.000 -0.095 0.000 1.201 307 A HN 0.178 nan 8.150 nan 0.000 0.506 308 S N -1.473 114.178 115.700 -0.082 0.000 2.524 308 S HA 0.275 4.745 4.470 0.000 0.000 0.222 308 S C 0.339 174.891 174.600 -0.080 0.000 1.040 308 S CA 0.243 58.398 58.200 -0.075 0.000 0.915 308 S CB 0.013 63.175 63.200 -0.062 0.000 0.831 308 S HN 0.648 nan 8.310 nan 0.000 0.492 309 K N 1.216 121.565 120.400 -0.085 0.000 2.565 309 K HA 0.601 4.921 4.320 0.000 0.000 0.249 309 K C -2.029 174.505 176.600 -0.111 0.000 0.958 309 K CA -0.458 55.770 56.287 -0.099 0.000 0.806 309 K CB 2.270 34.712 32.500 -0.097 0.000 1.194 309 K HN 0.109 nan 8.250 nan 0.000 0.434 310 V N 5.335 125.169 119.914 -0.134 0.000 2.680 310 V HA 0.553 4.673 4.120 0.000 0.000 0.309 310 V C -0.361 175.621 176.094 -0.187 0.000 1.052 310 V CA -0.863 61.352 62.300 -0.142 0.000 0.908 310 V CB 1.924 33.653 31.823 -0.157 0.000 1.001 310 V HN 0.685 nan 8.190 nan 0.000 0.431 311 I N 4.715 125.175 120.570 -0.184 0.000 2.410 311 I HA 0.464 4.634 4.170 0.000 0.000 0.286 311 I C -0.581 175.463 176.117 -0.121 0.000 1.009 311 I CA -0.351 60.804 61.300 -0.241 0.000 1.111 311 I CB 1.786 39.508 38.000 -0.464 0.000 1.262 311 I HN 0.449 nan 8.210 nan 0.000 0.443 312 I N 6.778 127.251 120.570 -0.162 0.000 2.395 312 I HA 0.236 4.406 4.170 0.000 0.000 0.289 312 I C -0.315 175.859 176.117 0.095 0.000 1.023 312 I CA -0.575 60.720 61.300 -0.008 0.000 1.350 312 I CB 1.397 39.300 38.000 -0.162 0.000 1.409 312 I HN 0.193 nan 8.210 nan 0.000 0.507 313 V N 8.473 128.452 119.914 0.108 0.000 2.304 313 V HA 0.305 4.425 4.120 0.000 0.000 0.278 313 V C -2.178 173.953 176.094 0.062 0.000 1.018 313 V CA -1.492 60.876 62.300 0.113 0.000 0.814 313 V CB 1.143 33.022 31.823 0.093 0.000 1.021 313 V HN 0.590 nan 8.190 nan 0.000 0.440 314 P HA 0.544 nan 4.420 nan 0.000 0.288 314 P C -0.116 177.202 177.300 0.029 0.000 1.267 314 P CA 0.129 63.264 63.100 0.058 0.000 0.815 314 P CB 2.629 34.378 31.700 0.082 0.000 0.989 315 G N 1.069 109.870 108.800 0.002 0.000 2.921 315 G HA2 0.197 4.157 3.960 0.000 0.000 0.291 315 G HA3 0.197 4.157 3.960 0.000 0.000 0.291 315 G C -0.141 174.770 174.900 0.020 0.000 1.370 315 G CA -0.573 44.542 45.100 0.026 0.000 0.847 315 G HN 0.353 nan 8.290 nan 0.000 0.532 316 Y N 0.730 120.998 120.300 -0.053 0.000 2.062 316 Y HA -0.259 4.291 4.550 0.000 0.000 0.273 316 Y C 2.653 178.537 175.900 -0.026 0.000 1.206 316 Y CA 3.241 61.318 58.100 -0.040 0.000 1.125 316 Y CB -0.652 37.816 38.460 0.014 0.000 0.951 316 Y HN 0.505 nan 8.280 nan 0.000 0.501 317 G N 0.168 108.915 108.800 -0.089 0.000 2.503 317 G HA2 -0.381 3.579 3.960 0.000 0.000 0.221 317 G HA3 -0.381 3.579 3.960 0.000 0.000 0.221 317 G C 1.790 176.580 174.900 -0.182 0.000 1.131 317 G CA 1.213 46.204 45.100 -0.182 0.000 0.756 317 G HN 0.575 nan 8.290 nan 0.000 0.572 318 M N 0.646 120.168 119.600 -0.130 0.000 2.175 318 M HA 0.091 4.571 4.480 0.000 0.000 0.264 318 M C 2.729 178.947 176.300 -0.138 0.000 1.063 318 M CA 1.631 56.868 55.300 -0.105 0.000 1.119 318 M CB -0.086 32.470 32.600 -0.073 0.000 1.377 318 M HN 0.281 nan 8.290 nan 0.000 0.415 319 A N -0.326 122.370 122.820 -0.206 0.000 1.930 319 A HA -0.073 4.247 4.320 0.000 0.000 0.217 319 A C 1.991 179.479 177.584 -0.160 0.000 1.175 319 A CA 1.543 53.474 52.037 -0.177 0.000 0.627 319 A CB -0.965 17.904 19.000 -0.218 0.000 0.815 319 A HN 0.409 nan 8.150 nan 0.000 0.443 320 V N -0.398 119.330 119.914 -0.311 0.000 2.343 320 V HA -0.209 3.911 4.120 0.000 0.000 0.247 320 V C 2.719 178.738 176.094 -0.125 0.000 1.051 320 V CA 1.977 64.116 62.300 -0.269 0.000 1.036 320 V CB -0.930 30.646 31.823 -0.412 0.000 0.654 320 V HN 0.589 nan 8.190 nan 0.000 0.451 321 A N -1.816 120.940 122.820 -0.106 0.000 2.308 321 A HA 0.111 4.431 4.320 0.000 0.000 0.217 321 A C 0.988 178.562 177.584 -0.016 0.000 1.216 321 A CA -0.046 51.963 52.037 -0.046 0.000 0.864 321 A CB -0.036 18.944 19.000 -0.034 0.000 0.902 321 A HN 0.480 nan 8.150 nan 0.000 0.499 322 Q N -1.833 117.952 119.800 -0.025 0.000 2.439 322 Q HA -0.264 4.077 4.340 0.000 0.000 0.325 322 Q C 0.859 176.876 176.000 0.029 0.000 1.372 322 Q CA 0.782 56.590 55.803 0.009 0.000 0.909 322 Q CB -2.226 26.540 28.738 0.046 0.000 1.167 322 Q HN 0.867 nan 8.270 nan 0.000 0.418 323 A N 0.288 123.109 122.820 0.002 0.000 2.251 323 A HA -0.089 4.231 4.320 0.000 0.000 0.209 323 A C 2.018 179.609 177.584 0.011 0.000 1.187 323 A CA 0.685 52.738 52.037 0.026 0.000 0.823 323 A CB 0.059 19.075 19.000 0.027 0.000 0.846 323 A HN 0.548 nan 8.150 nan 0.000 0.486 324 Q N 0.401 120.162 119.800 -0.065 0.000 2.112 324 Q HA -0.272 4.068 4.340 0.000 0.000 0.206 324 Q C 1.280 177.171 176.000 -0.182 0.000 0.987 324 Q CA 2.029 57.742 55.803 -0.151 0.000 0.858 324 Q CB -0.942 27.633 28.738 -0.273 0.000 0.905 324 Q HN 0.781 nan 8.270 nan 0.000 0.420 325 H N 0.841 119.924 119.070 0.021 0.000 2.389 325 H HA 0.108 4.664 4.556 0.000 0.000 0.299 325 H C 2.240 177.587 175.328 0.031 0.000 1.081 325 H CA 1.416 57.477 56.048 0.021 0.000 1.345 325 H CB -0.134 29.636 29.762 0.013 0.000 1.393 325 H HN 0.499 nan 8.280 nan 0.000 0.520 326 A N 1.393 124.294 122.820 0.136 0.000 1.873 326 A HA -0.121 4.199 4.320 0.000 0.000 0.215 326 A C 2.514 180.148 177.584 0.083 0.000 1.186 326 A CA 1.198 53.293 52.037 0.097 0.000 0.616 326 A CB -0.789 18.264 19.000 0.087 0.000 0.823 326 A HN 0.274 nan 8.150 nan 0.000 0.442 327 L N -0.094 121.184 121.223 0.092 0.000 2.012 327 L HA -0.171 4.169 4.340 0.000 0.000 0.210 327 L C 2.452 179.388 176.870 0.110 0.000 1.073 327 L CA 2.366 57.280 54.840 0.122 0.000 0.748 327 L CB -0.592 41.568 42.059 0.168 0.000 0.891 327 L HN 0.400 nan 8.230 nan 0.000 0.431 328 R N -0.088 120.470 120.500 0.097 0.000 2.120 328 R HA -0.207 4.133 4.340 0.000 0.000 0.234 328 R C 2.214 178.557 176.300 0.073 0.000 1.123 328 R CA 1.840 58.002 56.100 0.104 0.000 0.975 328 R CB -0.340 29.991 30.300 0.052 0.000 0.866 328 R HN 0.657 nan 8.270 nan 0.000 0.446 329 E N 0.086 120.322 120.200 0.060 0.000 2.077 329 E HA -0.203 4.147 4.350 0.000 0.000 0.193 329 E C 2.092 178.697 176.600 0.008 0.000 0.989 329 E CA 1.328 57.751 56.400 0.038 0.000 0.800 329 E CB -0.109 29.617 29.700 0.043 0.000 0.746 329 E HN 0.276 nan 8.360 nan 0.000 0.452 330 M N 0.247 119.843 119.600 -0.007 0.000 2.080 330 M HA -0.197 4.283 4.480 0.000 0.000 0.260 330 M C 2.246 178.493 176.300 -0.089 0.000 1.068 330 M CA 1.938 57.197 55.300 -0.068 0.000 1.109 330 M CB -0.146 32.379 32.600 -0.125 0.000 1.342 330 M HN 0.202 nan 8.290 nan 0.000 0.405 331 A N 0.134 122.919 122.820 -0.058 0.000 1.978 331 A HA -0.219 4.101 4.320 0.000 0.000 0.220 331 A C 1.652 179.216 177.584 -0.033 0.000 1.170 331 A CA 2.196 54.197 52.037 -0.060 0.000 0.636 331 A CB -0.914 18.106 19.000 0.033 0.000 0.810 331 A HN 0.588 nan 8.150 nan 0.000 0.448 332 D N -0.554 119.843 120.400 -0.007 0.000 2.144 332 D HA -0.065 4.575 4.640 0.000 0.000 0.200 332 D C 2.059 178.346 176.300 -0.022 0.000 0.978 332 D CA 1.200 55.198 54.000 -0.004 0.000 0.833 332 D CB -0.209 40.598 40.800 0.011 0.000 0.961 332 D HN 0.219 nan 8.370 nan 0.000 0.470 333 V N 0.969 120.863 119.914 -0.033 0.000 2.358 333 V HA -0.186 3.934 4.120 0.000 0.000 0.246 333 V C 2.611 178.672 176.094 -0.055 0.000 1.047 333 V CA 1.033 63.309 62.300 -0.040 0.000 1.035 333 V CB -0.365 31.432 31.823 -0.043 0.000 0.658 333 V HN 0.200 nan 8.190 nan 0.000 0.452 334 L N -0.500 120.676 121.223 -0.078 0.000 2.017 334 L HA -0.184 4.156 4.340 0.000 0.000 0.208 334 L C 2.604 179.430 176.870 -0.074 0.000 1.073 334 L CA 1.707 56.490 54.840 -0.094 0.000 0.745 334 L CB -0.686 41.293 42.059 -0.134 0.000 0.894 334 L HN 0.266 nan 8.230 nan 0.000 0.432 335 K N 0.237 120.602 120.400 -0.060 0.000 2.147 335 K HA -0.232 4.088 4.320 0.000 0.000 0.205 335 K C 2.144 178.723 176.600 -0.034 0.000 1.049 335 K CA 1.248 57.510 56.287 -0.043 0.000 0.936 335 K CB -0.115 32.371 32.500 -0.025 0.000 0.722 335 K HN 0.202 nan 8.250 nan 0.000 0.446 336 K N 1.266 121.647 120.400 -0.032 0.000 2.211 336 K HA -0.108 4.212 4.320 0.000 0.000 0.203 336 K C 1.116 177.697 176.600 -0.031 0.000 1.050 336 K CA 1.015 57.286 56.287 -0.026 0.000 0.945 336 K CB 0.292 32.779 32.500 -0.021 0.000 0.732 336 K HN 0.019 nan 8.250 nan 0.000 0.451 337 E N -0.305 119.870 120.200 -0.042 0.000 2.403 337 E HA 0.018 4.368 4.350 0.000 0.000 0.187 337 E C 0.776 177.346 176.600 -0.050 0.000 1.073 337 E CA 0.603 56.974 56.400 -0.047 0.000 0.888 337 E CB 0.597 30.262 29.700 -0.059 0.000 1.035 337 E HN 0.614 nan 8.360 nan 0.000 0.471 338 G N 0.762 109.536 108.800 -0.044 0.000 2.234 338 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 338 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 338 G C 0.677 175.545 174.900 -0.053 0.000 0.987 338 G CA 0.432 45.506 45.100 -0.044 0.000 0.625 338 G HN 0.232 nan 8.290 nan 0.000 0.532 339 V N 1.027 120.902 119.914 -0.066 0.000 2.872 339 V HA 0.340 4.460 4.120 0.000 0.000 0.307 339 V C 0.850 176.899 176.094 -0.075 0.000 1.072 339 V CA 0.498 62.750 62.300 -0.079 0.000 1.148 339 V CB 1.638 33.401 31.823 -0.100 0.000 0.954 339 V HN 0.450 nan 8.190 nan 0.000 0.490 340 E N 2.986 123.138 120.200 -0.081 0.000 2.115 340 E HA 0.495 4.846 4.350 0.000 0.000 0.282 340 E C -1.371 175.168 176.600 -0.102 0.000 0.987 340 E CA -0.407 55.947 56.400 -0.076 0.000 0.797 340 E CB 1.416 31.074 29.700 -0.071 0.000 1.086 340 E HN 0.512 nan 8.360 nan 0.000 0.397 341 V N 3.641 123.497 119.914 -0.098 0.000 2.628 341 V HA 0.544 4.664 4.120 0.000 0.000 0.306 341 V C -0.275 175.748 176.094 -0.119 0.000 1.045 341 V CA -0.528 61.678 62.300 -0.157 0.000 0.905 341 V CB 1.696 33.402 31.823 -0.195 0.000 0.997 341 V HN 0.809 nan 8.190 nan 0.000 0.436 342 S N 3.033 118.615 115.700 -0.196 0.000 2.570 342 S HA 0.793 5.263 4.470 0.000 0.000 0.270 342 S C -1.770 172.726 174.600 -0.172 0.000 1.149 342 S CA -0.826 57.366 58.200 -0.013 0.000 0.837 342 S CB 1.601 64.892 63.200 0.153 0.000 1.124 342 S HN 0.403 nan 8.310 nan 0.000 0.465 343 Y N 0.303 120.665 120.300 0.103 0.000 2.393 343 Y HA 0.750 5.300 4.550 0.000 0.000 0.341 343 Y C 0.346 176.318 175.900 0.121 0.000 0.988 343 Y CA -0.760 57.384 58.100 0.072 0.000 1.078 343 Y CB 2.023 40.500 38.460 0.028 0.000 1.203 343 Y HN 1.050 nan 8.280 nan 0.000 0.453 344 A N 4.597 127.564 122.820 0.245 0.000 2.258 344 A HA 0.709 5.029 4.320 0.000 0.000 0.316 344 A C -1.024 176.697 177.584 0.229 0.000 1.279 344 A CA -0.576 51.604 52.037 0.237 0.000 0.876 344 A CB -0.022 19.141 19.000 0.272 0.000 1.170 344 A HN 0.560 nan 8.150 nan 0.000 0.520 345 I N 3.728 124.412 120.570 0.191 0.000 2.321 345 I HA 0.227 4.397 4.170 0.000 0.000 0.291 345 I C 0.326 176.541 176.117 0.164 0.000 0.998 345 I CA -0.295 61.101 61.300 0.160 0.000 1.227 345 I CB 0.872 38.937 38.000 0.108 0.000 1.368 345 I HN 0.688 nan 8.210 nan 0.000 0.466 346 H N 8.600 127.723 119.070 0.089 0.000 2.525 346 H HA 0.254 4.810 4.556 0.000 0.000 0.339 346 H C -1.839 173.525 175.328 0.061 0.000 1.109 346 H CA -1.643 54.449 56.048 0.072 0.000 1.352 346 H CB 1.947 31.746 29.762 0.061 0.000 1.461 346 H HN 0.259 nan 8.280 nan 0.000 0.533 347 P HA -0.209 nan 4.420 nan 0.000 0.218 347 P C 0.743 178.191 177.300 0.247 0.000 1.152 347 P CA 2.063 65.236 63.100 0.123 0.000 0.857 347 P CB 0.201 31.892 31.700 -0.015 0.000 0.787 348 V N -5.928 114.251 119.914 0.441 0.000 2.854 348 V HA 0.677 4.797 4.120 0.000 0.000 0.366 348 V C 0.271 176.402 176.094 0.063 0.000 1.322 348 V CA -0.864 61.541 62.300 0.175 0.000 1.243 348 V CB -0.496 31.389 31.823 0.103 0.000 1.337 348 V HN -0.034 nan 8.190 nan 0.000 0.585 349 A N 0.735 123.624 122.820 0.115 0.000 2.425 349 A HA 0.775 5.095 4.320 0.000 0.000 0.249 349 A C 1.252 178.883 177.584 0.079 0.000 1.084 349 A CA 0.914 52.981 52.037 0.050 0.000 0.781 349 A CB -0.159 18.899 19.000 0.096 0.000 1.019 349 A HN 2.268 nan 8.150 nan 0.000 0.490 350 G N 1.426 110.277 108.800 0.085 0.000 2.488 350 G HA2 -0.155 3.805 3.960 0.000 0.000 0.237 350 G HA3 -0.155 3.805 3.960 0.000 0.000 0.237 350 G C 0.285 175.326 174.900 0.235 0.000 1.209 350 G CA 0.170 45.390 45.100 0.199 0.000 0.929 350 G HN 0.888 nan 8.290 nan 0.000 0.578 351 R N 0.155 120.926 120.500 0.452 0.000 2.572 351 R HA 0.340 4.680 4.340 0.000 0.000 0.370 351 R C 0.707 176.997 176.300 -0.017 0.000 1.005 351 R CA 1.070 57.226 56.100 0.094 0.000 1.146 351 R CB 0.032 30.383 30.300 0.085 0.000 1.390 351 R HN 0.962 nan 8.270 nan 0.000 0.553 352 M N -1.823 117.791 119.600 0.024 0.000 2.471 352 M HA 0.548 5.028 4.480 0.000 0.000 0.284 352 M C -3.019 173.309 176.300 0.047 0.000 1.203 352 M CA -1.990 53.291 55.300 -0.032 0.000 0.915 352 M CB 2.718 35.237 32.600 -0.135 0.000 1.734 352 M HN -0.324 nan 8.290 nan 0.000 0.485 353 P HA 0.213 nan 4.420 nan 0.000 0.263 353 P C 0.812 178.153 177.300 0.068 0.000 1.195 353 P CA 1.738 64.872 63.100 0.056 0.000 0.762 353 P CB 0.494 32.215 31.700 0.036 0.000 0.799 354 G N 1.895 110.751 108.800 0.093 0.000 2.153 354 G HA2 -0.366 3.594 3.960 0.000 0.000 0.252 354 G HA3 -0.366 3.594 3.960 0.000 0.000 0.252 354 G C 1.011 175.992 174.900 0.134 0.000 0.994 354 G CA 0.618 45.773 45.100 0.092 0.000 0.698 354 G HN 0.739 nan 8.290 nan 0.000 0.521 355 H N -0.766 118.322 119.070 0.030 0.000 2.319 355 H HA -0.076 4.480 4.556 0.000 0.000 0.299 355 H C 2.717 178.057 175.328 0.020 0.000 1.092 355 H CA 1.550 57.614 56.048 0.026 0.000 1.302 355 H CB 0.062 29.847 29.762 0.038 0.000 1.373 355 H HN 0.410 nan 8.280 nan 0.000 0.497 356 M N 0.629 120.269 119.600 0.067 0.000 2.229 356 M HA -0.115 4.365 4.480 0.000 0.000 0.264 356 M C 1.690 177.982 176.300 -0.014 0.000 1.063 356 M CA 1.091 56.371 55.300 -0.034 0.000 1.114 356 M CB -1.001 31.591 32.600 -0.013 0.000 1.387 356 M HN 0.352 nan 8.290 nan 0.000 0.420 357 N N 0.681 119.396 118.700 0.026 0.000 2.084 357 N HA -0.127 4.613 4.740 0.000 0.000 0.190 357 N C 1.767 177.279 175.510 0.002 0.000 1.030 357 N CA 1.789 54.846 53.050 0.011 0.000 0.849 357 N CB -0.606 37.908 38.487 0.047 0.000 1.012 357 N HN 0.387 nan 8.380 nan 0.000 0.423 358 V N -1.150 118.783 119.914 0.032 0.000 2.515 358 V HA -0.045 4.075 4.120 0.000 0.000 0.250 358 V C 1.889 177.984 176.094 0.002 0.000 1.058 358 V CA 1.286 63.599 62.300 0.021 0.000 1.064 358 V CB -0.882 30.967 31.823 0.043 0.000 0.675 358 V HN 0.225 nan 8.190 nan 0.000 0.461 359 L N -0.559 120.666 121.223 0.004 0.000 2.056 359 L HA -0.055 4.285 4.340 0.000 0.000 0.207 359 L C 2.694 179.490 176.870 -0.123 0.000 1.078 359 L CA 1.628 56.439 54.840 -0.048 0.000 0.749 359 L CB -0.394 41.626 42.059 -0.065 0.000 0.901 359 L HN 0.316 nan 8.230 nan 0.000 0.433 360 L N -0.582 120.558 121.223 -0.138 0.000 2.056 360 L HA -0.158 4.182 4.340 0.000 0.000 0.207 360 L C 2.853 179.623 176.870 -0.168 0.000 1.078 360 L CA 1.069 55.781 54.840 -0.213 0.000 0.749 360 L CB -0.713 41.156 42.059 -0.316 0.000 0.901 360 L HN 0.217 nan 8.230 nan 0.000 0.433 361 A N -0.150 122.608 122.820 -0.103 0.000 1.972 361 A HA -0.265 4.055 4.320 0.000 0.000 0.219 361 A C 2.248 179.801 177.584 -0.052 0.000 1.169 361 A CA 1.843 53.841 52.037 -0.065 0.000 0.635 361 A CB -0.511 18.462 19.000 -0.043 0.000 0.810 361 A HN 0.490 nan 8.150 nan 0.000 0.446 362 E N -0.139 120.028 120.200 -0.055 0.000 2.118 362 E HA -0.117 4.233 4.350 0.000 0.000 0.195 362 E C 1.665 178.266 176.600 0.001 0.000 0.992 362 E CA 1.009 57.399 56.400 -0.017 0.000 0.804 362 E CB -0.203 29.483 29.700 -0.024 0.000 0.741 362 E HN 0.545 nan 8.360 nan 0.000 0.458 363 A N 0.618 123.345 122.820 -0.155 0.000 2.278 363 A HA 0.051 4.371 4.320 0.000 0.000 0.212 363 A C 0.780 178.360 177.584 -0.007 0.000 1.213 363 A CA 0.615 52.552 52.037 -0.166 0.000 0.840 363 A CB -0.305 18.461 19.000 -0.389 0.000 0.866 363 A HN 0.494 nan 8.150 nan 0.000 0.489 364 N N -1.580 117.112 118.700 -0.012 0.000 2.776 364 N HA -0.148 4.592 4.740 0.000 0.000 0.250 364 N C -0.595 174.902 175.510 -0.023 0.000 1.112 364 N CA 0.841 53.889 53.050 -0.003 0.000 0.733 364 N CB -2.102 36.403 38.487 0.029 0.000 1.097 364 N HN 0.162 nan 8.380 nan 0.000 0.558 365 V N 1.325 121.192 119.914 -0.079 0.000 2.485 365 V HA 0.177 4.297 4.120 0.000 0.000 0.287 365 V C -1.510 174.539 176.094 -0.075 0.000 1.022 365 V CA -0.694 61.536 62.300 -0.117 0.000 1.067 365 V CB 0.527 32.143 31.823 -0.346 0.000 0.967 365 V HN 0.210 nan 8.190 nan 0.000 0.479 366 P HA -0.099 nan 4.420 nan 0.000 0.260 366 P C 0.334 177.633 177.300 -0.001 0.000 1.172 366 P CA 0.346 63.454 63.100 0.013 0.000 0.760 366 P CB 0.192 31.909 31.700 0.028 0.000 0.773 367 Y N 5.186 125.420 120.300 -0.109 0.000 2.151 367 Y HA -0.297 4.253 4.550 0.000 0.000 0.284 367 Y C 1.830 177.613 175.900 -0.194 0.000 1.166 367 Y CA 2.325 60.341 58.100 -0.141 0.000 1.163 367 Y CB -0.488 37.909 38.460 -0.105 0.000 0.974 367 Y HN 0.438 nan 8.280 nan 0.000 0.511 368 D N -0.674 119.583 120.400 -0.239 0.000 2.350 368 D HA -0.171 4.469 4.640 0.000 0.000 0.216 368 D C 1.045 177.070 176.300 -0.458 0.000 0.968 368 D CA 1.185 54.963 54.000 -0.370 0.000 0.894 368 D CB -0.446 40.279 40.800 -0.125 0.000 0.909 368 D HN 0.596 nan 8.370 nan 0.000 0.520 369 E N 0.281 120.308 120.200 -0.289 0.000 2.479 369 E HA 0.105 4.455 4.350 0.000 0.000 0.193 369 E C 0.038 176.527 176.600 -0.185 0.000 1.049 369 E CA -0.081 56.254 56.400 -0.109 0.000 0.870 369 E CB 1.079 30.873 29.700 0.158 0.000 0.944 369 E HN 0.108 nan 8.360 nan 0.000 0.492 370 V N 1.737 121.339 119.914 -0.520 0.000 2.394 370 V HA 0.291 4.412 4.120 0.000 0.000 0.282 370 V C -0.563 175.102 176.094 -0.715 0.000 1.031 370 V CA -0.368 61.701 62.300 -0.386 0.000 0.881 370 V CB 0.428 32.069 31.823 -0.304 0.000 0.982 370 V HN -0.006 nan 8.190 nan 0.000 0.451 371 F N 1.730 121.672 119.950 -0.014 0.000 2.563 371 F HA 0.572 5.099 4.527 0.000 0.000 0.316 371 F C 0.395 176.196 175.800 0.001 0.000 1.076 371 F CA -0.932 57.048 58.000 -0.033 0.000 0.921 371 F CB 1.651 40.632 39.000 -0.033 0.000 1.209 371 F HN 0.343 nan 8.300 nan 0.000 0.462 372 E N 2.159 122.465 120.200 0.178 0.000 2.318 372 E HA 0.149 4.499 4.350 0.000 0.000 0.265 372 E C 1.188 177.854 176.600 0.111 0.000 1.069 372 E CA -0.361 56.104 56.400 0.108 0.000 0.893 372 E CB 1.311 31.049 29.700 0.063 0.000 1.076 372 E HN 0.773 nan 8.360 nan 0.000 0.414 373 L N 1.986 123.245 121.223 0.061 0.000 2.010 373 L HA -0.313 4.027 4.340 0.000 0.000 0.219 373 L C 2.332 179.225 176.870 0.039 0.000 1.077 373 L CA 2.450 57.316 54.840 0.044 0.000 0.773 373 L CB -0.213 41.799 42.059 -0.078 0.000 0.892 373 L HN 0.711 nan 8.230 nan 0.000 0.436 374 E N 0.251 120.458 120.200 0.012 0.000 2.267 374 E HA -0.291 4.059 4.350 0.000 0.000 0.197 374 E C 1.394 178.006 176.600 0.020 0.000 0.998 374 E CA 1.516 57.922 56.400 0.010 0.000 0.830 374 E CB -0.356 29.345 29.700 0.002 0.000 0.751 374 E HN 0.864 nan 8.360 nan 0.000 0.491 375 E N 0.066 120.290 120.200 0.039 0.000 2.499 375 E HA 0.198 4.548 4.350 0.000 0.000 0.199 375 E C 1.325 177.892 176.600 -0.054 0.000 1.016 375 E CA -0.157 56.254 56.400 0.018 0.000 0.933 375 E CB 0.376 30.120 29.700 0.074 0.000 1.050 375 E HN 0.425 nan 8.360 nan 0.000 0.462 376 I N -0.548 120.010 120.570 -0.020 0.000 4.661 376 I HA 0.078 4.248 4.170 0.000 0.000 0.372 376 I C 0.783 176.933 176.117 0.055 0.000 1.209 376 I CA -0.009 61.236 61.300 -0.091 0.000 1.313 376 I CB 0.598 38.529 38.000 -0.115 0.000 1.949 376 I HN -0.041 nan 8.210 nan 0.000 0.651 377 N N 1.232 120.023 118.700 0.152 0.000 2.381 377 N HA -0.133 4.607 4.740 0.000 0.000 0.182 377 N C 1.772 177.447 175.510 0.275 0.000 1.025 377 N CA 1.948 55.173 53.050 0.291 0.000 0.888 377 N CB 0.100 38.662 38.487 0.125 0.000 0.965 377 N HN 0.510 nan 8.380 nan 0.000 0.438 378 S N -2.328 113.445 115.700 0.120 0.000 2.527 378 S HA 0.131 4.601 4.470 0.000 0.000 0.222 378 S C 1.582 176.216 174.600 0.057 0.000 0.985 378 S CA 0.124 58.370 58.200 0.077 0.000 0.921 378 S CB 0.000 63.211 63.200 0.018 0.000 0.772 378 S HN 0.084 nan 8.310 nan 0.000 0.529 379 S N 0.988 116.692 115.700 0.007 0.000 2.603 379 S HA 0.306 4.776 4.470 0.000 0.000 0.220 379 S C 0.774 175.306 174.600 -0.113 0.000 0.967 379 S CA -0.089 58.049 58.200 -0.104 0.000 0.920 379 S CB -0.486 62.569 63.200 -0.242 0.000 0.773 379 S HN 0.539 nan 8.310 nan 0.000 0.529 380 F N 2.847 122.768 119.950 -0.049 0.000 2.234 380 F HA -0.149 4.378 4.527 0.000 0.000 0.299 380 F C 2.651 178.434 175.800 -0.029 0.000 1.087 380 F CA 1.107 59.086 58.000 -0.035 0.000 1.340 380 F CB -0.520 38.468 39.000 -0.021 0.000 1.031 380 F HN 0.336 nan 8.300 nan 0.000 0.500 381 Q N -0.290 119.598 119.800 0.147 0.000 2.170 381 Q HA -0.171 4.170 4.340 0.000 0.000 0.203 381 Q C 1.561 177.578 176.000 0.029 0.000 0.976 381 Q CA 1.799 57.647 55.803 0.076 0.000 0.858 381 Q CB -1.101 27.668 28.738 0.052 0.000 0.907 381 Q HN 0.410 nan 8.270 nan 0.000 0.433 382 T N -2.236 112.316 114.554 -0.003 0.000 3.235 382 T HA 0.583 4.933 4.350 0.000 0.000 0.251 382 T C 0.256 174.925 174.700 -0.051 0.000 1.060 382 T CA -0.112 61.969 62.100 -0.031 0.000 0.949 382 T CB 0.428 69.266 68.868 -0.050 0.000 1.020 382 T HN 0.374 nan 8.240 nan 0.000 0.564 383 A N 0.687 123.481 122.820 -0.044 0.000 2.318 383 A HA 0.577 4.897 4.320 0.000 0.000 0.317 383 A C 0.709 178.278 177.584 -0.024 0.000 1.159 383 A CA -0.760 51.237 52.037 -0.066 0.000 0.799 383 A CB 0.988 19.910 19.000 -0.131 0.000 1.194 383 A HN 0.233 nan 8.150 nan 0.000 0.479 384 D N 0.894 121.273 120.400 -0.036 0.000 2.097 384 D HA -0.041 4.599 4.640 0.000 0.000 0.195 384 D C 0.445 176.745 176.300 -0.002 0.000 0.989 384 D CA 1.799 55.787 54.000 -0.020 0.000 0.827 384 D CB 0.018 40.794 40.800 -0.039 0.000 0.966 384 D HN 0.291 nan 8.370 nan 0.000 0.456 385 V N 0.047 119.953 119.914 -0.014 0.000 2.735 385 V HA 0.622 4.742 4.120 0.000 0.000 0.310 385 V C -0.550 175.560 176.094 0.026 0.000 1.061 385 V CA -1.137 61.172 62.300 0.015 0.000 0.913 385 V CB 2.051 33.877 31.823 0.005 0.000 1.005 385 V HN 0.110 nan 8.190 nan 0.000 0.428 386 A N 3.757 126.621 122.820 0.073 0.000 2.328 386 A HA 0.703 5.023 4.320 0.000 0.000 0.318 386 A C -1.002 176.626 177.584 0.073 0.000 1.347 386 A CA -0.323 51.777 52.037 0.105 0.000 0.842 386 A CB 0.166 19.286 19.000 0.200 0.000 1.148 386 A HN 0.728 nan 8.150 nan 0.000 0.499 387 F N 4.215 124.109 119.950 -0.094 0.000 2.405 387 F HA 0.413 4.940 4.527 0.000 0.000 0.358 387 F C -0.135 175.583 175.800 -0.138 0.000 1.151 387 F CA -0.483 57.445 58.000 -0.120 0.000 1.161 387 F CB 0.915 39.850 39.000 -0.108 0.000 1.245 387 F HN 0.240 nan 8.300 nan 0.000 0.545 388 V N 8.942 128.530 119.914 -0.544 0.000 2.284 388 V HA 0.170 4.290 4.120 0.000 0.000 0.260 388 V C 0.327 176.077 176.094 -0.573 0.000 1.084 388 V CA -0.511 61.465 62.300 -0.540 0.000 0.894 388 V CB 0.518 31.835 31.823 -0.845 0.000 1.119 388 V HN 0.633 nan 8.190 nan 0.000 0.484 389 I N 4.527 124.804 120.570 -0.489 0.000 2.301 389 I HA 0.550 4.720 4.170 0.000 0.000 0.292 389 I C 1.222 177.250 176.117 -0.148 0.000 1.046 389 I CA 0.637 61.710 61.300 -0.379 0.000 1.282 389 I CB 0.402 38.225 38.000 -0.295 0.000 1.409 389 I HN 0.788 nan 8.210 nan 0.000 0.484 390 G N 4.706 113.449 108.800 -0.096 0.000 2.168 390 G HA2 -0.248 3.712 3.960 0.000 0.000 0.263 390 G HA3 -0.248 3.712 3.960 0.000 0.000 0.263 390 G C 0.189 175.121 174.900 0.054 0.000 0.977 390 G CA 0.236 45.328 45.100 -0.014 0.000 0.659 390 G HN 1.075 nan 8.290 nan 0.000 0.533 391 A N -0.902 121.950 122.820 0.053 0.000 2.311 391 A HA 0.878 5.198 4.320 0.000 0.000 0.334 391 A C 0.550 178.267 177.584 0.221 0.000 1.139 391 A CA 0.400 52.499 52.037 0.103 0.000 0.830 391 A CB 1.485 20.515 19.000 0.050 0.000 1.234 391 A HN 0.490 nan 8.150 nan 0.000 0.483 392 N N -0.750 118.073 118.700 0.205 0.000 3.174 392 N HA -0.043 4.697 4.740 0.000 0.000 0.286 392 N C 0.411 175.987 175.510 0.110 0.000 1.151 392 N CA 0.628 53.830 53.050 0.254 0.000 1.386 392 N CB -0.405 38.225 38.487 0.239 0.000 0.951 392 N HN 0.451 nan 8.380 nan 0.000 1.170 393 D N 1.208 121.639 120.400 0.052 0.000 2.203 393 D HA -0.119 4.521 4.640 0.000 0.000 0.199 393 D C 1.659 177.920 176.300 -0.066 0.000 0.997 393 D CA 1.619 55.613 54.000 -0.010 0.000 0.863 393 D CB -0.252 40.550 40.800 0.003 0.000 0.928 393 D HN 0.394 nan 8.370 nan 0.000 0.458 394 V N -1.335 118.518 119.914 -0.100 0.000 3.592 394 V HA 0.062 4.182 4.120 0.000 0.000 0.272 394 V C 1.547 177.637 176.094 -0.006 0.000 1.228 394 V CA 1.497 63.675 62.300 -0.203 0.000 1.173 394 V CB -0.929 30.739 31.823 -0.260 0.000 0.873 394 V HN 0.238 nan 8.190 nan 0.000 0.476 395 T N -4.370 110.193 114.554 0.015 0.000 2.969 395 T HA 0.227 4.577 4.350 0.000 0.000 0.258 395 T C 0.664 175.357 174.700 -0.012 0.000 0.962 395 T CA 0.068 62.182 62.100 0.024 0.000 0.903 395 T CB -0.177 68.763 68.868 0.120 0.000 1.177 395 T HN 0.394 nan 8.240 nan 0.000 0.511 396 N N 2.792 121.470 118.700 -0.037 0.000 2.419 396 N HA 0.366 5.107 4.740 0.000 0.000 0.264 396 N C -2.248 173.231 175.510 -0.053 0.000 1.031 396 N CA -2.261 50.740 53.050 -0.082 0.000 0.951 396 N CB 1.971 40.381 38.487 -0.128 0.000 1.101 396 N HN -0.037 nan 8.380 nan 0.000 0.488 397 P HA 0.074 nan 4.420 nan 0.000 0.222 397 P C 0.486 177.768 177.300 -0.030 0.000 1.153 397 P CA 0.669 63.748 63.100 -0.035 0.000 0.798 397 P CB 0.248 31.926 31.700 -0.036 0.000 0.796 398 A N -0.142 122.653 122.820 -0.041 0.000 2.248 398 A HA 0.126 4.446 4.320 0.000 0.000 0.210 398 A C 2.014 179.588 177.584 -0.017 0.000 1.174 398 A CA 1.399 53.418 52.037 -0.030 0.000 0.750 398 A CB -1.159 17.815 19.000 -0.044 0.000 0.780 398 A HN 0.196 nan 8.150 nan 0.000 0.478 399 A N 0.132 122.943 122.820 -0.016 0.000 2.147 399 A HA 0.169 4.489 4.320 0.000 0.000 0.211 399 A C 1.438 179.046 177.584 0.041 0.000 1.160 399 A CA 0.974 53.014 52.037 0.005 0.000 0.781 399 A CB -0.086 18.910 19.000 -0.006 0.000 0.842 399 A HN 0.443 nan 8.150 nan 0.000 0.475 400 K N 0.279 120.699 120.400 0.033 0.000 2.675 400 K HA 0.165 4.485 4.320 0.000 0.000 0.213 400 K C 0.555 177.193 176.600 0.063 0.000 1.074 400 K CA 0.769 57.086 56.287 0.049 0.000 1.172 400 K CB -0.652 31.848 32.500 -0.001 0.000 0.927 400 K HN 0.192 nan 8.250 nan 0.000 0.471 401 T N -4.009 110.617 114.554 0.120 0.000 2.990 401 T HA 0.031 4.381 4.350 0.000 0.000 0.250 401 T C 0.209 175.083 174.700 0.290 0.000 1.041 401 T CA -0.307 61.896 62.100 0.171 0.000 1.010 401 T CB -0.173 68.746 68.868 0.086 0.000 1.003 401 T HN 0.208 nan 8.240 nan 0.000 0.499 402 D N 3.609 124.144 120.400 0.226 0.000 2.317 402 D HA 0.211 4.851 4.640 0.000 0.000 0.252 402 D C -1.328 174.999 176.300 0.046 0.000 1.174 402 D CA -2.520 51.545 54.000 0.109 0.000 0.866 402 D CB 1.855 42.685 40.800 0.050 0.000 1.127 402 D HN 0.068 nan 8.370 nan 0.000 0.467 403 P HA -0.069 nan 4.420 nan 0.000 0.233 403 P C 0.594 177.621 177.300 -0.454 0.000 1.167 403 P CA 0.450 62.912 63.100 -1.064 0.000 0.770 403 P CB 0.166 31.333 31.700 -0.888 0.000 0.837 404 S N -2.585 112.999 115.700 -0.192 0.000 2.597 404 S HA 0.211 4.681 4.470 0.000 0.000 0.224 404 S C 0.794 175.403 174.600 0.015 0.000 0.955 404 S CA -0.371 57.781 58.200 -0.080 0.000 0.933 404 S CB -0.460 62.705 63.200 -0.059 0.000 0.788 404 S HN -0.129 nan 8.310 nan 0.000 0.488 405 S N 2.667 118.403 115.700 0.060 0.000 2.565 405 S HA 0.512 4.982 4.470 0.000 0.000 0.290 405 S C -2.007 172.686 174.600 0.155 0.000 1.150 405 S CA -1.362 56.931 58.200 0.155 0.000 1.058 405 S CB 1.467 64.776 63.200 0.181 0.000 1.032 405 S HN 0.097 nan 8.310 nan 0.000 0.510 406 P HA 0.080 nan 4.420 nan 0.000 0.228 406 P C 0.783 178.153 177.300 0.116 0.000 1.151 406 P CA 0.591 63.745 63.100 0.089 0.000 0.770 406 P CB 0.175 31.884 31.700 0.016 0.000 0.786 407 I N -3.108 117.544 120.570 0.137 0.000 3.968 407 I HA 0.077 4.247 4.170 0.000 0.000 0.328 407 I C 0.328 176.538 176.117 0.155 0.000 1.290 407 I CA -0.594 60.789 61.300 0.138 0.000 1.163 407 I CB 0.060 38.106 38.000 0.077 0.000 1.024 407 I HN -0.197 nan 8.210 nan 0.000 0.413 408 Y N 2.485 122.819 120.300 0.057 0.000 2.944 408 Y HA 0.096 4.646 4.550 0.000 0.000 0.340 408 Y C 1.331 177.257 175.900 0.043 0.000 1.275 408 Y CA 0.889 59.015 58.100 0.044 0.000 1.590 408 Y CB 0.041 38.522 38.460 0.036 0.000 1.218 408 Y HN 0.337 nan 8.280 nan 0.000 0.576 409 G N 5.831 114.274 108.800 -0.595 0.000 2.249 409 G HA2 -0.282 3.678 3.960 0.000 0.000 0.273 409 G HA3 -0.282 3.678 3.960 0.000 0.000 0.273 409 G C -0.237 174.567 174.900 -0.160 0.000 1.036 409 G CA 0.374 45.200 45.100 -0.457 0.000 0.824 409 G HN 0.627 nan 8.290 nan 0.000 0.504 410 M N 0.630 120.191 119.600 -0.066 0.000 2.528 410 M HA 0.407 4.887 4.480 0.000 0.000 0.321 410 M C -2.110 174.199 176.300 0.014 0.000 1.153 410 M CA -2.191 53.110 55.300 0.002 0.000 0.951 410 M CB 2.235 34.892 32.600 0.095 0.000 1.705 410 M HN -0.048 nan 8.290 nan 0.000 0.451 411 P HA 0.196 nan 4.420 nan 0.000 0.269 411 P C -0.999 176.325 177.300 0.039 0.000 1.209 411 P CA -0.128 62.961 63.100 -0.019 0.000 0.776 411 P CB 0.753 32.423 31.700 -0.050 0.000 0.876 412 I N 2.149 122.744 120.570 0.042 0.000 2.783 412 I HA 0.211 4.381 4.170 0.000 0.000 0.312 412 I C 0.539 176.667 176.117 0.018 0.000 0.988 412 I CA -1.099 60.254 61.300 0.087 0.000 1.182 412 I CB 0.603 38.618 38.000 0.026 0.000 1.368 412 I HN 0.214 nan 8.210 nan 0.000 0.511 413 L N 4.079 125.316 121.223 0.022 0.000 2.319 413 L HA 0.201 4.541 4.340 0.000 0.000 0.280 413 L C -0.260 176.372 176.870 -0.397 0.000 1.099 413 L CA -0.337 54.411 54.840 -0.153 0.000 0.828 413 L CB 0.200 42.221 42.059 -0.063 0.000 1.150 413 L HN 0.436 nan 8.230 nan 0.000 0.442 414 D N 3.323 123.358 120.400 -0.608 0.000 2.608 414 D HA 0.023 4.663 4.640 0.000 0.000 0.224 414 D C 1.322 177.045 176.300 -0.962 0.000 1.123 414 D CA 0.085 53.741 54.000 -0.573 0.000 1.030 414 D CB 0.886 41.505 40.800 -0.302 0.000 1.093 414 D HN 0.425 nan 8.370 nan 0.000 0.497 415 V N -0.154 119.338 119.914 -0.703 0.000 2.548 415 V HA -0.216 3.904 4.120 0.000 0.000 0.249 415 V C 1.677 177.728 176.094 -0.071 0.000 1.055 415 V CA 1.013 63.071 62.300 -0.405 0.000 1.065 415 V CB -0.403 31.315 31.823 -0.175 0.000 0.681 415 V HN 0.086 nan 8.190 nan 0.000 0.462 416 E N 1.273 121.437 120.200 -0.060 0.000 2.160 416 E HA -0.189 4.161 4.350 0.000 0.000 0.195 416 E C 1.874 178.496 176.600 0.038 0.000 0.991 416 E CA 1.229 57.640 56.400 0.019 0.000 0.810 416 E CB -0.692 29.014 29.700 0.010 0.000 0.742 416 E HN 0.477 nan 8.360 nan 0.000 0.466 417 K N 0.370 120.785 120.400 0.025 0.000 2.589 417 K HA 0.085 4.405 4.320 0.000 0.000 0.195 417 K C 0.192 176.861 176.600 0.116 0.000 1.040 417 K CA 0.695 57.024 56.287 0.070 0.000 0.950 417 K CB -0.266 32.285 32.500 0.084 0.000 0.781 417 K HN 0.244 nan 8.250 nan 0.000 0.486 418 A N -1.225 121.681 122.820 0.143 0.000 2.294 418 A HA 0.597 4.917 4.320 0.000 0.000 0.330 418 A C 1.559 179.192 177.584 0.082 0.000 1.133 418 A CA -0.197 51.917 52.037 0.129 0.000 0.836 418 A CB 0.649 19.759 19.000 0.183 0.000 1.190 418 A HN 0.220 nan 8.150 nan 0.000 0.492 419 G N 0.131 108.965 108.800 0.056 0.000 2.586 419 G HA2 0.057 4.017 3.960 0.000 0.000 0.218 419 G HA3 0.057 4.017 3.960 0.000 0.000 0.218 419 G C 0.606 175.540 174.900 0.056 0.000 1.216 419 G CA 1.757 46.884 45.100 0.045 0.000 0.786 419 G HN 0.858 nan 8.290 nan 0.000 0.583 420 T N -0.833 113.755 114.554 0.058 0.000 2.887 420 T HA 0.557 4.908 4.350 0.000 0.000 0.288 420 T C -1.048 173.697 174.700 0.075 0.000 1.021 420 T CA -0.522 61.619 62.100 0.068 0.000 1.000 420 T CB 2.791 71.697 68.868 0.063 0.000 1.034 420 T HN 0.033 nan 8.240 nan 0.000 0.467 421 V N 3.719 123.684 119.914 0.086 0.000 2.376 421 V HA 0.378 4.498 4.120 0.000 0.000 0.287 421 V C -1.019 175.104 176.094 0.049 0.000 1.015 421 V CA -0.876 61.459 62.300 0.058 0.000 0.834 421 V CB 1.248 33.142 31.823 0.119 0.000 1.001 421 V HN 0.603 nan 8.190 nan 0.000 0.428 422 L N 5.353 126.551 121.223 -0.041 0.000 2.275 422 L HA 0.562 4.902 4.340 0.000 0.000 0.288 422 L C -0.522 176.171 176.870 -0.294 0.000 1.046 422 L CA -0.273 54.533 54.840 -0.056 0.000 0.805 422 L CB 0.793 42.890 42.059 0.063 0.000 1.193 422 L HN 0.440 nan 8.230 nan 0.000 0.426 423 F N 4.278 124.103 119.950 -0.208 0.000 2.382 423 F HA 0.446 4.973 4.527 0.000 0.000 0.361 423 F C 0.445 176.040 175.800 -0.343 0.000 1.109 423 F CA -0.333 57.508 58.000 -0.266 0.000 1.031 423 F CB 0.983 39.816 39.000 -0.279 0.000 1.234 423 F HN 0.242 nan 8.300 nan 0.000 0.445 424 I N 6.408 126.838 120.570 -0.234 0.000 2.301 424 I HA 0.329 4.499 4.170 0.000 0.000 0.292 424 I C -0.345 175.713 176.117 -0.098 0.000 1.046 424 I CA -0.309 60.871 61.300 -0.199 0.000 1.282 424 I CB 0.497 38.336 38.000 -0.269 0.000 1.409 424 I HN 0.593 nan 8.210 nan 0.000 0.484 425 K N 4.889 125.254 120.400 -0.058 0.000 2.615 425 K HA 0.503 4.823 4.320 0.000 0.000 0.291 425 K C -0.307 176.360 176.600 0.112 0.000 1.017 425 K CA -1.001 55.298 56.287 0.021 0.000 0.882 425 K CB 1.498 34.014 32.500 0.027 0.000 1.522 425 K HN 0.250 nan 8.250 nan 0.000 0.412 426 R N 0.188 120.755 120.500 0.112 0.000 2.148 426 R HA 0.002 4.342 4.340 0.000 0.000 0.223 426 R C 0.847 177.229 176.300 0.136 0.000 1.088 426 R CA 1.679 57.853 56.100 0.124 0.000 0.985 426 R CB -0.061 30.277 30.300 0.063 0.000 0.880 426 R HN 0.799 nan 8.270 nan 0.000 0.451 427 S N -1.902 113.872 115.700 0.123 0.000 3.211 427 S HA 0.260 4.730 4.470 0.000 0.000 0.320 427 S C 0.037 174.629 174.600 -0.014 0.000 1.225 427 S CA -0.893 57.253 58.200 -0.091 0.000 1.044 427 S CB 0.761 63.879 63.200 -0.137 0.000 1.410 427 S HN -0.144 nan 8.310 nan 0.000 0.640 428 M N 1.395 120.904 119.600 -0.151 0.000 2.475 428 M HA 0.441 4.921 4.480 0.000 0.000 0.261 428 M C 0.698 177.007 176.300 0.014 0.000 1.177 428 M CA -0.167 55.060 55.300 -0.122 0.000 0.979 428 M CB -0.644 31.862 32.600 -0.155 0.000 1.482 428 M HN 0.795 nan 8.290 nan 0.000 0.484 429 A N 1.268 124.101 122.820 0.022 0.000 2.406 429 A HA 0.407 4.727 4.320 0.000 0.000 0.243 429 A C 0.907 178.561 177.584 0.116 0.000 1.082 429 A CA -0.170 51.903 52.037 0.061 0.000 0.786 429 A CB 0.271 19.299 19.000 0.047 0.000 1.029 429 A HN 0.521 nan 8.150 nan 0.000 0.495 430 S N 0.779 116.535 115.700 0.094 0.000 2.661 430 S HA 0.660 5.130 4.470 0.000 0.000 0.265 430 S C 0.705 175.360 174.600 0.091 0.000 1.225 430 S CA -0.197 58.057 58.200 0.090 0.000 0.986 430 S CB 0.741 63.964 63.200 0.038 0.000 1.008 430 S HN 1.339 nan 8.310 nan 0.000 0.565 431 G N -1.077 107.769 108.800 0.077 0.000 2.782 431 G HA2 0.352 4.312 3.960 0.000 0.000 0.201 431 G HA3 0.352 4.312 3.960 0.000 0.000 0.201 431 G C 0.158 175.097 174.900 0.065 0.000 1.374 431 G CA -0.530 44.626 45.100 0.093 0.000 1.039 431 G HN 0.766 nan 8.290 nan 0.000 0.576 432 Y N 0.789 121.049 120.300 -0.068 0.000 2.256 432 Y HA -0.053 4.497 4.550 0.000 0.000 0.288 432 Y C 2.767 178.636 175.900 -0.052 0.000 1.155 432 Y CA 2.005 60.050 58.100 -0.092 0.000 1.203 432 Y CB -0.161 38.217 38.460 -0.137 0.000 0.980 432 Y HN 0.297 nan 8.280 nan 0.000 0.530 433 A N -0.471 122.350 122.820 0.002 0.000 2.066 433 A HA 0.155 4.476 4.320 0.000 0.000 0.218 433 A C 2.185 179.712 177.584 -0.095 0.000 1.157 433 A CA 1.261 53.265 52.037 -0.054 0.000 0.670 433 A CB -1.351 17.656 19.000 0.011 0.000 0.804 433 A HN 0.940 nan 8.150 nan 0.000 0.453 434 G N -1.470 107.285 108.800 -0.075 0.000 2.184 434 G HA2 -0.207 3.753 3.960 0.000 0.000 0.264 434 G HA3 -0.207 3.753 3.960 0.000 0.000 0.264 434 G C 0.516 175.395 174.900 -0.035 0.000 0.975 434 G CA 0.958 46.021 45.100 -0.061 0.000 0.642 434 G HN 1.768 nan 8.290 nan 0.000 0.536 435 V N -1.860 118.034 119.914 -0.033 0.000 2.837 435 V HA 0.868 4.988 4.120 0.000 0.000 0.310 435 V C 0.348 176.416 176.094 -0.044 0.000 1.059 435 V CA -0.742 61.539 62.300 -0.031 0.000 1.004 435 V CB 1.935 33.737 31.823 -0.034 0.000 1.045 435 V HN 0.424 nan 8.190 nan 0.000 0.465 436 E N 2.698 122.873 120.200 -0.042 0.000 2.331 436 E HA 0.241 4.591 4.350 0.000 0.000 0.272 436 E C -0.398 176.079 176.600 -0.206 0.000 1.036 436 E CA -0.093 56.265 56.400 -0.070 0.000 0.864 436 E CB 0.858 30.573 29.700 0.026 0.000 1.035 436 E HN 0.837 nan 8.360 nan 0.000 0.408 437 N N 3.437 121.839 118.700 -0.496 0.000 2.422 437 N HA 0.047 4.787 4.740 0.000 0.000 0.266 437 N C -0.323 174.727 175.510 -0.768 0.000 1.007 437 N CA -0.188 52.395 53.050 -0.778 0.000 0.941 437 N CB 1.000 38.620 38.487 -1.445 0.000 1.115 437 N HN 0.471 nan 8.380 nan 0.000 0.492 438 E N 3.184 123.156 120.200 -0.381 0.000 2.502 438 E HA -0.005 4.345 4.350 0.000 0.000 0.194 438 E C 0.918 177.406 176.600 -0.187 0.000 1.062 438 E CA 0.150 56.467 56.400 -0.139 0.000 0.867 438 E CB 0.318 30.022 29.700 0.006 0.000 0.888 438 E HN 0.537 nan 8.360 nan 0.000 0.510 439 L N -0.406 120.589 121.223 -0.380 0.000 2.418 439 L HA 0.021 4.361 4.340 0.000 0.000 0.218 439 L C 1.571 178.327 176.870 -0.190 0.000 1.125 439 L CA 0.606 55.331 54.840 -0.193 0.000 0.835 439 L CB -0.383 41.627 42.059 -0.081 0.000 0.953 439 L HN 0.016 nan 8.230 nan 0.000 0.454 440 F N -1.211 118.343 119.950 -0.660 0.000 2.451 440 F HA -0.086 4.441 4.527 0.000 0.000 0.299 440 F C 1.717 177.177 175.800 -0.566 0.000 1.101 440 F CA 0.514 58.033 58.000 -0.802 0.000 1.436 440 F CB -0.888 37.452 39.000 -1.101 0.000 1.074 440 F HN 0.069 nan 8.300 nan 0.000 0.553 441 F N -1.144 118.887 119.950 0.136 0.000 2.721 441 F HA 0.214 4.741 4.527 0.000 0.000 0.301 441 F C 1.433 177.281 175.800 0.079 0.000 1.096 441 F CA -0.741 57.327 58.000 0.113 0.000 1.308 441 F CB -0.534 38.514 39.000 0.080 0.000 1.086 441 F HN -0.373 nan 8.300 nan 0.000 0.587 442 R N 1.295 121.906 120.500 0.185 0.000 2.905 442 R HA -0.023 4.317 4.340 0.000 0.000 0.273 442 R C 1.108 177.485 176.300 0.128 0.000 1.033 442 R CA 0.135 56.317 56.100 0.137 0.000 1.182 442 R CB 0.199 30.563 30.300 0.106 0.000 1.097 442 R HN 0.166 nan 8.270 nan 0.000 0.504 443 N N 1.345 120.105 118.700 0.100 0.000 2.250 443 N HA -0.122 4.618 4.740 0.000 0.000 0.181 443 N C 0.961 176.522 175.510 0.085 0.000 1.017 443 N CA 0.967 54.068 53.050 0.085 0.000 0.866 443 N CB -0.149 38.378 38.487 0.066 0.000 0.985 443 N HN 0.535 nan 8.380 nan 0.000 0.429 444 N N 0.506 119.258 118.700 0.087 0.000 2.362 444 N HA -0.017 4.723 4.740 0.000 0.000 0.204 444 N C -0.618 174.958 175.510 0.110 0.000 1.166 444 N CA 0.180 53.283 53.050 0.088 0.000 0.831 444 N CB -0.233 38.301 38.487 0.079 0.000 1.008 444 N HN -0.163 nan 8.380 nan 0.000 0.472 445 T N 1.513 116.143 114.554 0.126 0.000 2.770 445 T HA 0.354 4.704 4.350 0.000 0.000 0.283 445 T C -0.528 174.246 174.700 0.122 0.000 0.988 445 T CA -0.579 61.620 62.100 0.164 0.000 0.957 445 T CB 1.373 70.358 68.868 0.195 0.000 0.930 445 T HN 0.207 nan 8.240 nan 0.000 0.443 446 M N 5.069 124.734 119.600 0.108 0.000 2.243 446 M HA 0.530 5.010 4.480 0.000 0.000 0.324 446 M C -1.079 175.198 176.300 -0.039 0.000 1.031 446 M CA -0.871 54.452 55.300 0.039 0.000 0.949 446 M CB 0.941 33.567 32.600 0.042 0.000 1.615 446 M HN 0.327 nan 8.290 nan 0.000 0.430 447 M N 6.309 125.796 119.600 -0.189 0.000 2.180 447 M HA 0.357 4.838 4.480 0.000 0.000 0.358 447 M C -1.038 174.910 176.300 -0.588 0.000 1.233 447 M CA -0.136 54.840 55.300 -0.539 0.000 1.114 447 M CB 0.511 32.512 32.600 -0.999 0.000 1.594 447 M HN 0.693 nan 8.290 nan 0.000 0.467 448 L N 4.727 125.639 121.223 -0.519 0.000 2.435 448 L HA 0.395 4.735 4.340 0.000 0.000 0.253 448 L C -0.835 175.860 176.870 -0.292 0.000 1.087 448 L CA -0.437 54.226 54.840 -0.294 0.000 0.950 448 L CB -0.088 41.906 42.059 -0.109 0.000 1.304 448 L HN 0.438 nan 8.230 nan 0.000 0.453 449 F N 1.550 121.497 119.950 -0.006 0.000 2.538 449 F HA 0.560 5.087 4.527 0.000 0.000 0.371 449 F C 1.250 177.052 175.800 0.003 0.000 1.087 449 F CA 0.064 58.053 58.000 -0.019 0.000 1.250 449 F CB 0.751 39.745 39.000 -0.011 0.000 1.110 449 F HN 0.466 nan 8.300 nan 0.000 0.570 450 G N 2.343 111.253 108.800 0.184 0.000 2.356 450 G HA2 0.170 4.130 3.960 0.000 0.000 0.300 450 G HA3 0.170 4.130 3.960 0.000 0.000 0.300 450 G C -2.000 172.941 174.900 0.069 0.000 1.331 450 G CA -1.286 43.879 45.100 0.109 0.000 0.905 450 G HN 0.627 nan 8.290 nan 0.000 0.587 451 D N 0.060 120.490 120.400 0.051 0.000 2.389 451 D HA 0.545 5.185 4.640 0.000 0.000 0.247 451 D C 1.580 177.895 176.300 0.026 0.000 1.128 451 D CA 0.891 54.910 54.000 0.032 0.000 0.884 451 D CB 1.421 42.238 40.800 0.028 0.000 1.194 451 D HN 0.838 nan 8.370 nan 0.000 0.441 452 A N 4.533 127.357 122.820 0.007 0.000 1.927 452 A HA -0.270 4.050 4.320 0.000 0.000 0.220 452 A C 1.977 179.579 177.584 0.030 0.000 1.185 452 A CA 1.851 53.889 52.037 0.002 0.000 0.639 452 A CB -0.546 18.438 19.000 -0.026 0.000 0.820 452 A HN 0.722 nan 8.150 nan 0.000 0.451 453 K N -0.551 119.866 120.400 0.028 0.000 2.044 453 K HA -0.106 4.214 4.320 0.000 0.000 0.204 453 K C 2.250 178.880 176.600 0.050 0.000 1.049 453 K CA 1.419 57.732 56.287 0.043 0.000 0.945 453 K CB -0.211 32.310 32.500 0.036 0.000 0.724 453 K HN 0.420 nan 8.250 nan 0.000 0.440 454 K N 0.439 120.865 120.400 0.043 0.000 2.009 454 K HA -0.204 4.116 4.320 0.000 0.000 0.210 454 K C 2.237 178.870 176.600 0.054 0.000 1.049 454 K CA 1.804 58.117 56.287 0.045 0.000 0.929 454 K CB -0.162 32.362 32.500 0.039 0.000 0.714 454 K HN 0.089 nan 8.250 nan 0.000 0.440 455 M N 0.929 120.565 119.600 0.060 0.000 2.108 455 M HA -0.136 4.344 4.480 0.000 0.000 0.261 455 M C 1.775 178.133 176.300 0.097 0.000 1.066 455 M CA 1.984 57.328 55.300 0.073 0.000 1.107 455 M CB -0.567 32.073 32.600 0.067 0.000 1.356 455 M HN 0.092 nan 8.290 nan 0.000 0.406 456 T N 0.235 114.858 114.554 0.114 0.000 2.833 456 T HA -0.132 4.219 4.350 0.000 0.000 0.269 456 T C 1.663 176.413 174.700 0.084 0.000 1.054 456 T CA 1.725 63.910 62.100 0.142 0.000 1.135 456 T CB -0.290 68.675 68.868 0.163 0.000 0.869 456 T HN 0.548 nan 8.240 nan 0.000 0.466 457 E N 0.902 121.143 120.200 0.068 0.000 2.072 457 E HA -0.124 4.226 4.350 0.000 0.000 0.191 457 E C 2.506 179.132 176.600 0.043 0.000 0.985 457 E CA 0.880 57.310 56.400 0.050 0.000 0.801 457 E CB -0.060 29.668 29.700 0.046 0.000 0.750 457 E HN 0.562 nan 8.360 nan 0.000 0.452 458 Q N 0.310 120.139 119.800 0.048 0.000 2.084 458 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 458 Q C 2.233 178.259 176.000 0.043 0.000 0.978 458 Q CA 1.049 56.878 55.803 0.044 0.000 0.844 458 Q CB -0.049 28.719 28.738 0.049 0.000 0.898 458 Q HN 0.335 nan 8.270 nan 0.000 0.426 459 I N 0.054 120.654 120.570 0.051 0.000 2.226 459 I HA -0.262 3.908 4.170 0.000 0.000 0.245 459 I C 2.143 178.266 176.117 0.010 0.000 1.100 459 I CA 0.834 62.157 61.300 0.038 0.000 1.374 459 I CB -0.286 37.742 38.000 0.047 0.000 1.057 459 I HN 0.063 nan 8.210 nan 0.000 0.413 460 V N 0.360 120.279 119.914 0.009 0.000 2.295 460 V HA -0.290 3.830 4.120 0.000 0.000 0.246 460 V C 2.521 178.618 176.094 0.005 0.000 1.049 460 V CA 1.722 64.021 62.300 -0.003 0.000 1.024 460 V CB -0.757 31.070 31.823 0.006 0.000 0.648 460 V HN 0.453 nan 8.190 nan 0.000 0.447 461 Q N -0.098 119.711 119.800 0.015 0.000 2.061 461 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 461 Q C 2.447 178.458 176.000 0.018 0.000 0.984 461 Q CA 2.073 57.886 55.803 0.016 0.000 0.846 461 Q CB -0.594 28.157 28.738 0.021 0.000 0.902 461 Q HN 0.659 nan 8.270 nan 0.000 0.421 462 A N 0.332 123.166 122.820 0.023 0.000 2.070 462 A HA -0.147 4.173 4.320 0.000 0.000 0.220 462 A C 2.028 179.629 177.584 0.029 0.000 1.159 462 A CA 1.186 53.241 52.037 0.030 0.000 0.656 462 A CB -0.410 18.614 19.000 0.040 0.000 0.800 462 A HN 0.302 nan 8.150 nan 0.000 0.453 463 M N -0.114 119.495 119.600 0.014 0.000 2.236 463 M HA -0.042 4.438 4.480 0.000 0.000 0.266 463 M C 1.428 177.730 176.300 0.004 0.000 1.070 463 M CA 0.431 55.733 55.300 0.004 0.000 1.137 463 M CB -0.272 32.315 32.600 -0.022 0.000 1.378 463 M HN 0.670 nan 8.290 nan 0.000 0.426 464 N N 0.000 118.703 118.700 0.004 0.000 1.763 464 N HA 0.000 4.740 4.740 0.000 0.000 0.220 464 N CA 0.000 53.052 53.050 0.004 0.000 0.885 464 N CB 0.000 38.490 38.487 0.005 0.000 1.341 464 N HN 0.000 nan 8.380 nan 0.000 0.667