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 1yhg_1_B DATA FIRST_RESID 306 DATA SEQUENCE ELFTGVVPIL VELDGDVNGH KFSVSGEGEG DATYGKLTLK FICTTGKLPV DATA SEQUENCE PWPTLVTTLG SGGQCFSRYP DHMKQHDFFK SAMPEGYVQE RTISFKDDGN DATA SEQUENCE YKTRAEVKFE GDTLVNRIEL KGIDFKEDGN ILGHKLEYNY NSHNVYITAD DATA SEQUENCE KQKNGIKANF KIRHNIEDGS VQLADHYQQN TPIGDGPVLL PDNHYLSTQS DATA SEQUENCE ALSKDPNEKR DHMVLLEFVT AAGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 306 E HA 0.000 nan 4.350 nan 0.000 0.291 306 E C 0.000 176.651 176.600 0.086 0.000 1.382 306 E CA 0.000 56.483 56.400 0.138 0.000 0.976 306 E CB 0.000 29.745 29.700 0.074 0.000 0.812 307 L N 3.844 125.097 121.223 0.050 0.000 2.910 307 L HA 0.367 4.715 4.340 0.013 0.000 0.252 307 L C 0.042 176.782 176.870 -0.216 0.000 1.195 307 L CA 0.037 54.757 54.840 -0.201 0.000 1.003 307 L CB 0.350 42.072 42.059 -0.561 0.000 1.328 307 L HN 0.446 nan 8.230 nan 0.000 0.540 308 F N -1.608 118.379 119.950 0.063 0.000 2.641 308 F HA 0.074 4.609 4.527 0.012 0.000 0.302 308 F C 2.231 178.117 175.800 0.144 0.000 1.098 308 F CA 0.313 58.401 58.000 0.147 0.000 1.318 308 F CB -0.188 38.864 39.000 0.087 0.000 1.035 308 F HN 0.064 nan 8.300 nan 0.000 0.551 309 T N -2.745 111.938 114.554 0.216 0.000 3.007 309 T HA 0.209 4.567 4.350 0.013 0.000 0.270 309 T C 1.177 175.967 174.700 0.151 0.000 1.107 309 T CA 0.860 63.053 62.100 0.155 0.000 1.118 309 T CB -0.223 68.700 68.868 0.092 0.000 0.889 309 T HN 0.244 nan 8.240 nan 0.000 0.506 310 G N 0.163 109.060 108.800 0.161 0.000 3.222 310 G HA2 0.555 4.523 3.960 0.013 0.000 0.263 310 G HA3 0.555 4.523 3.960 0.013 0.000 0.263 310 G C -1.334 173.670 174.900 0.174 0.000 1.312 310 G CA -0.730 44.458 45.100 0.146 0.000 0.934 310 G HN 0.180 nan 8.290 nan 0.000 0.577 311 V N 0.697 120.681 119.914 0.117 0.000 2.455 311 V HA 0.390 4.518 4.120 0.013 0.000 0.273 311 V C -0.087 176.049 176.094 0.070 0.000 1.045 311 V CA -0.313 62.033 62.300 0.077 0.000 0.976 311 V CB 0.858 32.694 31.823 0.022 0.000 0.993 311 V HN 0.403 nan 8.190 nan 0.000 0.475 312 V N 7.809 127.776 119.914 0.089 0.000 2.459 312 V HA 0.396 4.524 4.120 0.013 0.000 0.295 312 V C -2.340 173.749 176.094 -0.009 0.000 1.029 312 V CA -2.113 60.250 62.300 0.105 0.000 0.874 312 V CB 1.843 33.837 31.823 0.284 0.000 0.985 312 V HN 0.707 nan 8.190 nan 0.000 0.438 313 P HA 0.424 nan 4.420 nan 0.000 0.275 313 P C -0.825 176.423 177.300 -0.087 0.000 1.228 313 P CA -0.036 63.022 63.100 -0.070 0.000 0.786 313 P CB 0.654 32.324 31.700 -0.049 0.000 0.927 314 I N 2.357 122.865 120.570 -0.103 0.000 2.569 314 I HA 0.433 4.611 4.170 0.013 0.000 0.296 314 I C -0.448 175.624 176.117 -0.075 0.000 1.028 314 I CA -0.689 60.563 61.300 -0.081 0.000 1.082 314 I CB 1.699 39.657 38.000 -0.071 0.000 1.264 314 I HN 0.033 nan 8.210 nan 0.000 0.429 315 L N 6.131 127.325 121.223 -0.049 0.000 2.409 315 L HA 0.648 4.996 4.340 0.013 0.000 0.272 315 L C -1.103 175.782 176.870 0.025 0.000 0.980 315 L CA -0.825 54.002 54.840 -0.023 0.000 0.826 315 L CB 2.250 44.293 42.059 -0.026 0.000 1.268 315 L HN 0.276 nan 8.230 nan 0.000 0.407 316 V N 2.392 122.353 119.914 0.078 0.000 2.604 316 V HA 0.556 4.684 4.120 0.013 0.000 0.305 316 V C -0.549 175.632 176.094 0.144 0.000 1.043 316 V CA -0.690 61.702 62.300 0.154 0.000 0.888 316 V CB 2.366 34.396 31.823 0.345 0.000 0.995 316 V HN 0.594 nan 8.190 nan 0.000 0.429 317 E N 3.510 123.773 120.200 0.106 0.000 2.260 317 E HA 0.583 4.941 4.350 0.013 0.000 0.266 317 E C -1.626 175.005 176.600 0.053 0.000 0.887 317 E CA -0.418 56.029 56.400 0.078 0.000 0.777 317 E CB 2.766 32.492 29.700 0.043 0.000 1.205 317 E HN 0.619 nan 8.360 nan 0.000 0.414 318 L N 2.795 124.044 121.223 0.044 0.000 2.410 318 L HA 0.482 4.829 4.340 0.013 0.000 0.270 318 L C -1.391 175.427 176.870 -0.088 0.000 0.983 318 L CA -0.545 54.285 54.840 -0.018 0.000 0.822 318 L CB 1.658 43.714 42.059 -0.004 0.000 1.285 318 L HN 0.227 nan 8.230 nan 0.000 0.409 319 D N 4.034 124.338 120.400 -0.160 0.000 2.471 319 D HA 0.570 5.217 4.640 0.013 0.000 0.245 319 D C -0.220 175.830 176.300 -0.416 0.000 1.116 319 D CA -0.019 53.835 54.000 -0.244 0.000 0.853 319 D CB 2.151 42.862 40.800 -0.148 0.000 1.123 319 D HN 0.681 nan 8.370 nan 0.000 0.540 320 G N 0.455 108.761 108.800 -0.824 0.000 2.568 320 G HA2 0.530 4.498 3.960 0.013 0.000 0.313 320 G HA3 0.530 4.498 3.960 0.013 0.000 0.313 320 G C -1.116 173.237 174.900 -0.911 0.000 1.227 320 G CA -0.441 43.974 45.100 -1.141 0.000 0.979 320 G HN 0.246 nan 8.290 nan 0.000 0.486 321 D N -0.184 119.906 120.400 -0.516 0.000 2.318 321 D HA 0.291 4.939 4.640 0.013 0.000 0.233 321 D C -1.097 175.227 176.300 0.040 0.000 1.348 321 D CA -0.205 53.700 54.000 -0.159 0.000 0.983 321 D CB 1.454 42.197 40.800 -0.095 0.000 1.416 321 D HN 0.164 nan 8.370 nan 0.000 0.558 322 V N 4.062 124.088 119.914 0.186 0.000 2.370 322 V HA 0.320 4.448 4.120 0.013 0.000 0.283 322 V C 0.605 176.801 176.094 0.169 0.000 1.023 322 V CA -0.699 61.708 62.300 0.179 0.000 0.857 322 V CB 1.313 33.174 31.823 0.063 0.000 0.985 322 V HN 0.587 nan 8.190 nan 0.000 0.443 323 N N 4.196 123.022 118.700 0.211 0.000 2.696 323 N HA -0.238 4.510 4.740 0.013 0.000 0.249 323 N C 1.153 176.745 175.510 0.137 0.000 1.090 323 N CA 1.888 55.050 53.050 0.186 0.000 0.716 323 N CB -1.034 37.563 38.487 0.185 0.000 1.020 323 N HN 1.381 nan 8.380 nan 0.000 0.548 324 G N -1.899 106.979 108.800 0.131 0.000 2.284 324 G HA2 -0.341 3.626 3.960 0.013 0.000 0.230 324 G HA3 -0.341 3.626 3.960 0.013 0.000 0.230 324 G C -0.148 174.844 174.900 0.152 0.000 1.021 324 G CA 0.314 45.477 45.100 0.106 0.000 0.619 324 G HN 0.718 nan 8.290 nan 0.000 0.510 325 H N 2.636 121.743 119.070 0.061 0.000 2.878 325 H HA 0.565 5.129 4.556 0.013 0.000 0.290 325 H C 0.542 175.948 175.328 0.130 0.000 1.065 325 H CA 0.114 56.207 56.048 0.074 0.000 1.477 325 H CB 0.281 30.076 29.762 0.055 0.000 1.484 325 H HN 0.352 nan 8.280 nan 0.000 0.504 326 K N 5.094 125.648 120.400 0.255 0.000 2.144 326 K HA 0.334 4.662 4.320 0.013 0.000 0.270 326 K C -0.647 175.983 176.600 0.050 0.000 1.005 326 K CA -0.442 55.879 56.287 0.057 0.000 0.932 326 K CB 1.063 33.578 32.500 0.025 0.000 1.021 326 K HN 0.483 nan 8.250 nan 0.000 0.462 327 F N -2.345 117.509 119.950 -0.160 0.000 2.711 327 F HA 0.604 5.140 4.527 0.014 0.000 0.313 327 F C -1.009 174.724 175.800 -0.112 0.000 1.141 327 F CA -0.975 56.921 58.000 -0.174 0.000 0.941 327 F CB 1.510 40.348 39.000 -0.271 0.000 1.349 327 F HN 0.227 nan 8.300 nan 0.000 0.464 328 S N 0.658 116.418 115.700 0.101 0.000 2.546 328 S HA 0.826 5.304 4.470 0.013 0.000 0.274 328 S C -1.598 173.098 174.600 0.159 0.000 1.121 328 S CA -0.717 57.509 58.200 0.042 0.000 0.887 328 S CB 2.193 65.401 63.200 0.014 0.000 1.094 328 S HN 0.654 nan 8.310 nan 0.000 0.474 329 V N 2.032 122.039 119.914 0.155 0.000 2.709 329 V HA 0.635 4.763 4.120 0.013 0.000 0.308 329 V C -0.459 175.770 176.094 0.224 0.000 1.062 329 V CA -0.639 61.808 62.300 0.244 0.000 0.901 329 V CB 2.147 34.146 31.823 0.294 0.000 1.003 329 V HN 0.835 nan 8.190 nan 0.000 0.425 330 S N 1.906 117.757 115.700 0.251 0.000 2.537 330 S HA 0.896 5.373 4.470 0.013 0.000 0.301 330 S C 0.116 174.869 174.600 0.254 0.000 1.092 330 S CA -0.484 57.835 58.200 0.198 0.000 1.048 330 S CB 1.916 65.190 63.200 0.123 0.000 1.053 330 S HN 1.198 nan 8.310 nan 0.000 0.501 331 G N 1.401 110.311 108.800 0.184 0.000 2.740 331 G HA2 0.603 4.571 3.960 0.013 0.000 0.296 331 G HA3 0.603 4.571 3.960 0.013 0.000 0.296 331 G C -1.566 173.267 174.900 -0.111 0.000 1.439 331 G CA -0.588 44.526 45.100 0.025 0.000 1.066 331 G HN 0.562 nan 8.290 nan 0.000 0.527 332 E N 0.035 120.100 120.200 -0.226 0.000 2.256 332 E HA 0.767 5.125 4.350 0.013 0.000 0.267 332 E C 0.039 176.484 176.600 -0.259 0.000 0.892 332 E CA -0.767 55.522 56.400 -0.185 0.000 0.775 332 E CB 2.761 32.382 29.700 -0.132 0.000 1.207 332 E HN 0.884 nan 8.360 nan 0.000 0.420 333 G N 1.189 109.866 108.800 -0.206 0.000 2.321 333 G HA2 0.326 4.294 3.960 0.013 0.000 0.296 333 G HA3 0.326 4.294 3.960 0.013 0.000 0.296 333 G C -1.822 172.957 174.900 -0.201 0.000 1.287 333 G CA -0.811 44.154 45.100 -0.225 0.000 0.846 333 G HN 0.535 nan 8.290 nan 0.000 0.508 334 E N -0.955 119.102 120.200 -0.239 0.000 2.321 334 E HA 0.623 4.981 4.350 0.013 0.000 0.278 334 E C -0.292 176.056 176.600 -0.419 0.000 0.902 334 E CA -1.007 55.231 56.400 -0.271 0.000 0.758 334 E CB 2.145 31.735 29.700 -0.183 0.000 1.213 334 E HN 1.028 nan 8.360 nan 0.000 0.426 335 G N 0.986 109.366 108.800 -0.701 0.000 2.454 335 G HA2 0.496 4.464 3.960 0.013 0.000 0.329 335 G HA3 0.496 4.464 3.960 0.013 0.000 0.329 335 G C -1.295 173.270 174.900 -0.557 0.000 1.177 335 G CA -0.428 43.989 45.100 -1.139 0.000 0.951 335 G HN 0.491 nan 8.290 nan 0.000 0.485 336 D N 0.242 120.542 120.400 -0.168 0.000 2.375 336 D HA 0.406 5.053 4.640 0.013 0.000 0.241 336 D C 0.934 177.473 176.300 0.397 0.000 1.361 336 D CA -0.173 53.959 54.000 0.220 0.000 0.995 336 D CB 1.608 42.520 40.800 0.187 0.000 1.312 336 D HN 0.366 nan 8.370 nan 0.000 0.576 337 A N 2.410 125.560 122.820 0.550 0.000 2.067 337 A HA -0.083 4.244 4.320 0.013 0.000 0.219 337 A C 1.869 179.596 177.584 0.239 0.000 1.158 337 A CA 1.463 53.747 52.037 0.413 0.000 0.661 337 A CB -0.173 19.053 19.000 0.375 0.000 0.801 337 A HN 0.556 nan 8.150 nan 0.000 0.452 338 T N -1.404 113.270 114.554 0.200 0.000 2.788 338 T HA -0.122 4.236 4.350 0.013 0.000 0.268 338 T C 1.307 175.890 174.700 -0.196 0.000 1.044 338 T CA 1.729 63.815 62.100 -0.023 0.000 1.139 338 T CB -0.354 68.460 68.868 -0.089 0.000 0.867 338 T HN 0.671 nan 8.240 nan 0.000 0.454 339 Y N -0.066 120.322 120.300 0.148 0.000 2.442 339 Y HA 0.413 4.971 4.550 0.013 0.000 0.250 339 Y C 1.868 177.898 175.900 0.217 0.000 1.113 339 Y CA -0.191 58.005 58.100 0.161 0.000 1.273 339 Y CB 0.312 38.881 38.460 0.182 0.000 1.138 339 Y HN 0.265 nan 8.280 nan 0.000 0.522 340 G N 1.314 110.309 108.800 0.324 0.000 2.160 340 G HA2 -0.322 3.646 3.960 0.013 0.000 0.244 340 G HA3 -0.322 3.646 3.960 0.013 0.000 0.244 340 G C 0.109 175.181 174.900 0.287 0.000 1.022 340 G CA 0.201 45.472 45.100 0.285 0.000 0.741 340 G HN 0.320 nan 8.290 nan 0.000 0.508 341 K N -0.508 120.030 120.400 0.230 0.000 2.130 341 K HA 0.763 5.091 4.320 0.013 0.000 0.268 341 K C -0.708 175.790 176.600 -0.170 0.000 0.983 341 K CA -0.972 55.281 56.287 -0.058 0.000 0.893 341 K CB 0.897 33.390 32.500 -0.011 0.000 1.066 341 K HN 0.287 nan 8.250 nan 0.000 0.450 342 L N 3.005 124.046 121.223 -0.304 0.000 2.482 342 L HA 0.362 4.710 4.340 0.013 0.000 0.269 342 L C -1.429 175.267 176.870 -0.289 0.000 0.967 342 L CA -0.032 54.636 54.840 -0.286 0.000 0.851 342 L CB 2.052 44.012 42.059 -0.164 0.000 1.242 342 L HN 0.710 nan 8.230 nan 0.000 0.404 343 T N 3.458 117.845 114.554 -0.278 0.000 2.791 343 T HA 0.755 5.113 4.350 0.013 0.000 0.288 343 T C -0.499 174.050 174.700 -0.252 0.000 0.999 343 T CA -0.530 61.425 62.100 -0.242 0.000 0.952 343 T CB 1.026 69.764 68.868 -0.216 0.000 0.938 343 T HN 0.455 nan 8.240 nan 0.000 0.444 344 L N 2.096 123.158 121.223 -0.268 0.000 2.409 344 L HA 0.659 5.007 4.340 0.013 0.000 0.262 344 L C -0.531 176.017 176.870 -0.536 0.000 0.992 344 L CA -0.937 53.645 54.840 -0.431 0.000 0.817 344 L CB 2.803 44.576 42.059 -0.476 0.000 1.350 344 L HN 0.582 nan 8.230 nan 0.000 0.411 345 K N 2.408 122.412 120.400 -0.660 0.000 2.426 345 K HA 0.609 4.937 4.320 0.013 0.000 0.254 345 K C -1.830 174.380 176.600 -0.650 0.000 0.936 345 K CA -0.412 55.577 56.287 -0.495 0.000 0.801 345 K CB 1.327 33.677 32.500 -0.251 0.000 1.139 345 K HN 0.310 nan 8.250 nan 0.000 0.424 346 F N 4.321 124.212 119.950 -0.098 0.000 2.508 346 F HA 0.547 5.081 4.527 0.012 0.000 0.325 346 F C 0.002 175.775 175.800 -0.045 0.000 1.090 346 F CA -0.924 57.049 58.000 -0.046 0.000 0.945 346 F CB 1.518 40.510 39.000 -0.014 0.000 1.156 346 F HN 0.232 nan 8.300 nan 0.000 0.463 347 I N 1.857 122.618 120.570 0.317 0.000 2.608 347 I HA 0.295 4.473 4.170 0.013 0.000 0.295 347 I C -1.074 175.303 176.117 0.434 0.000 1.049 347 I CA -0.709 60.776 61.300 0.309 0.000 1.063 347 I CB 2.087 40.184 38.000 0.161 0.000 1.248 347 I HN 0.601 nan 8.210 nan 0.000 0.424 348 C N 4.445 124.030 119.300 0.475 0.000 2.281 348 C HA 0.293 4.761 4.460 0.013 0.000 0.336 348 C C 1.736 176.848 174.990 0.203 0.000 1.217 348 C CA -0.119 59.098 59.018 0.332 0.000 1.730 348 C CB -0.600 27.297 27.740 0.262 0.000 2.338 348 C HN 0.975 nan 8.230 nan 0.000 0.521 349 T N 0.707 115.358 114.554 0.161 0.000 3.088 349 T HA -0.052 4.306 4.350 0.013 0.000 0.259 349 T C 1.102 175.852 174.700 0.084 0.000 1.122 349 T CA 1.265 63.430 62.100 0.110 0.000 1.095 349 T CB -0.403 68.520 68.868 0.092 0.000 0.930 349 T HN 0.838 nan 8.240 nan 0.000 0.508 350 T N -1.701 112.904 114.554 0.086 0.000 3.176 350 T HA 0.633 4.991 4.350 0.013 0.000 0.263 350 T C 1.300 176.034 174.700 0.057 0.000 1.021 350 T CA 0.042 62.182 62.100 0.067 0.000 0.905 350 T CB 0.001 68.910 68.868 0.068 0.000 1.057 350 T HN 0.756 nan 8.240 nan 0.000 0.558 351 G N 1.675 110.514 108.800 0.064 0.000 2.936 351 G HA2 -0.140 3.828 3.960 0.013 0.000 0.237 351 G HA3 -0.140 3.828 3.960 0.013 0.000 0.237 351 G C -0.832 174.098 174.900 0.050 0.000 1.403 351 G CA -0.577 44.557 45.100 0.056 0.000 1.011 351 G HN 0.533 nan 8.290 nan 0.000 0.568 352 K N 0.691 121.099 120.400 0.012 0.000 2.172 352 K HA 0.586 4.913 4.320 0.013 0.000 0.276 352 K C -0.437 176.073 176.600 -0.150 0.000 1.013 352 K CA -0.716 55.555 56.287 -0.026 0.000 0.913 352 K CB 1.466 33.952 32.500 -0.023 0.000 1.055 352 K HN 0.443 nan 8.250 nan 0.000 0.461 353 L N 7.434 128.499 121.223 -0.264 0.000 2.361 353 L HA 0.152 4.500 4.340 0.013 0.000 0.278 353 L C -1.390 175.201 176.870 -0.464 0.000 1.113 353 L CA -1.059 53.434 54.840 -0.578 0.000 0.849 353 L CB 0.938 42.417 42.059 -0.967 0.000 1.155 353 L HN 0.521 nan 8.230 nan 0.000 0.452 354 P HA -0.073 nan 4.420 nan 0.000 0.226 354 P C -0.045 177.142 177.300 -0.188 0.000 1.153 354 P CA 0.729 63.666 63.100 -0.272 0.000 0.777 354 P CB -0.009 31.507 31.700 -0.306 0.000 0.794 355 V N -4.534 115.057 119.914 -0.538 0.000 2.667 355 V HA 0.619 4.747 4.120 0.013 0.000 0.308 355 V C -2.961 172.718 176.094 -0.691 0.000 1.048 355 V CA -3.442 58.499 62.300 -0.598 0.000 0.928 355 V CB 1.043 32.540 31.823 -0.544 0.000 1.004 355 V HN -0.276 nan 8.190 nan 0.000 0.444 356 P HA 0.159 nan 4.420 nan 0.000 0.269 356 P C -0.132 177.027 177.300 -0.235 0.000 1.209 356 P CA 0.195 63.006 63.100 -0.480 0.000 0.776 356 P CB 0.380 31.847 31.700 -0.389 0.000 0.876 357 W N 3.273 124.554 121.300 -0.033 0.000 2.342 357 W HA -0.098 4.570 4.660 0.014 0.000 0.297 357 W C -0.705 175.822 176.519 0.013 0.000 1.213 357 W CA 1.207 58.566 57.345 0.023 0.000 1.251 357 W CB -2.228 27.341 29.460 0.182 0.000 1.136 357 W HN 0.560 nan 8.180 nan 0.000 0.526 358 P HA -0.158 nan 4.420 nan 0.000 0.225 358 P C 1.561 179.101 177.300 0.401 0.000 1.148 358 P CA 2.329 65.612 63.100 0.304 0.000 0.779 358 P CB -0.384 31.480 31.700 0.273 0.000 0.780 359 T N -3.868 110.789 114.554 0.171 0.000 3.055 359 T HA 0.014 4.372 4.350 0.013 0.000 0.265 359 T C 1.427 176.422 174.700 0.491 0.000 1.111 359 T CA 0.774 63.066 62.100 0.319 0.000 1.118 359 T CB -0.833 68.129 68.868 0.156 0.000 0.909 359 T HN 0.080 nan 8.240 nan 0.000 0.501 360 L N 0.542 121.940 121.223 0.291 0.000 2.640 360 L HA 0.279 4.627 4.340 0.013 0.000 0.230 360 L C 2.356 179.298 176.870 0.119 0.000 1.123 360 L CA -0.144 54.811 54.840 0.192 0.000 0.900 360 L CB -0.087 41.995 42.059 0.039 0.000 1.146 360 L HN 0.103 nan 8.230 nan 0.000 0.484 361 V N 0.643 120.641 119.914 0.139 0.000 2.332 361 V HA -0.308 3.820 4.120 0.013 0.000 0.248 361 V C 2.757 178.876 176.094 0.042 0.000 1.055 361 V CA 2.755 65.042 62.300 -0.022 0.000 1.038 361 V CB -0.905 30.731 31.823 -0.313 0.000 0.651 361 V HN 0.665 nan 8.190 nan 0.000 0.450 362 T N -3.276 111.398 114.554 0.200 0.000 2.904 362 T HA -0.150 4.207 4.350 0.013 0.000 0.267 362 T C 1.737 176.596 174.700 0.265 0.000 1.059 362 T CA 1.751 64.014 62.100 0.271 0.000 1.137 362 T CB -0.483 68.627 68.868 0.404 0.000 0.879 362 T HN 0.481 nan 8.240 nan 0.000 0.467 363 T N 2.315 117.006 114.554 0.228 0.000 2.735 363 T HA 0.235 4.593 4.350 0.013 0.000 0.256 363 T C 1.912 176.665 174.700 0.089 0.000 1.042 363 T CA 0.768 62.970 62.100 0.169 0.000 1.147 363 T CB -0.472 68.476 68.868 0.132 0.000 0.865 363 T HN 0.220 nan 8.240 nan 0.000 0.421 364 L N 0.598 121.806 121.223 -0.025 0.000 2.201 364 L HA 0.083 4.431 4.340 0.013 0.000 0.212 364 L C 2.102 178.999 176.870 0.045 0.000 1.105 364 L CA 0.914 55.651 54.840 -0.173 0.000 0.775 364 L CB -0.272 41.318 42.059 -0.782 0.000 0.913 364 L HN 0.341 nan 8.230 nan 0.000 0.440 365 G N -2.051 106.803 108.800 0.091 0.000 4.098 365 G HA2 0.046 4.014 3.960 0.013 0.000 0.300 365 G HA3 0.046 4.014 3.960 0.013 0.000 0.300 365 G C 0.972 175.965 174.900 0.155 0.000 1.187 365 G CA -0.015 45.195 45.100 0.184 0.000 0.964 365 G HN 0.098 nan 8.290 nan 0.000 0.559 366 S N -0.219 115.580 115.700 0.165 0.000 2.522 366 S HA 0.043 4.520 4.470 0.013 0.000 0.227 366 S C 2.408 177.094 174.600 0.143 0.000 0.986 366 S CA 1.142 59.442 58.200 0.167 0.000 0.929 366 S CB -0.081 63.248 63.200 0.215 0.000 0.769 366 S HN 0.440 nan 8.310 nan 0.000 0.529 367 G N 0.370 109.272 108.800 0.170 0.000 2.534 367 G HA2 0.030 3.998 3.960 0.013 0.000 0.217 367 G HA3 0.030 3.998 3.960 0.013 0.000 0.217 367 G C 1.269 176.333 174.900 0.273 0.000 1.128 367 G CA 0.557 45.781 45.100 0.206 0.000 0.784 367 G HN 0.547 nan 8.290 nan 0.000 0.542 368 G N 0.101 109.021 108.800 0.199 0.000 2.509 368 G HA2 -0.089 3.879 3.960 0.013 0.000 0.218 368 G HA3 -0.089 3.879 3.960 0.013 0.000 0.218 368 G C 1.620 176.560 174.900 0.067 0.000 1.124 368 G CA 0.423 45.637 45.100 0.191 0.000 0.776 368 G HN 0.516 nan 8.290 nan 0.000 0.547 369 Q N -0.704 119.028 119.800 -0.114 0.000 2.311 369 Q HA -0.016 4.331 4.340 0.013 0.000 0.203 369 Q C 2.327 178.003 176.000 -0.539 0.000 0.954 369 Q CA 0.642 56.170 55.803 -0.458 0.000 0.885 369 Q CB -0.060 28.163 28.738 -0.859 0.000 0.963 369 Q HN 0.524 nan 8.270 nan 0.000 0.471 370 C N -0.466 118.663 119.300 -0.285 0.000 2.495 370 C HA 0.035 4.503 4.460 0.013 0.000 0.275 370 C C 1.247 175.909 174.990 -0.548 0.000 1.392 370 C CA -0.005 58.809 59.018 -0.341 0.000 1.766 370 C CB -0.575 27.022 27.740 -0.239 0.000 1.933 370 C HN 0.361 nan 8.230 nan 0.000 0.519 371 F N 1.430 121.382 119.950 0.004 0.000 2.730 371 F HA 0.207 4.742 4.527 0.014 0.000 0.295 371 F C 1.064 176.900 175.800 0.059 0.000 1.143 371 F CA -0.055 57.988 58.000 0.070 0.000 1.367 371 F CB -0.445 38.638 39.000 0.139 0.000 0.970 371 F HN -0.042 nan 8.300 nan 0.000 0.514 372 S N 0.880 116.665 115.700 0.142 0.000 2.564 372 S HA 0.202 4.680 4.470 0.013 0.000 0.278 372 S C 0.405 175.117 174.600 0.187 0.000 1.333 372 S CA -0.692 57.598 58.200 0.149 0.000 1.048 372 S CB 0.875 64.179 63.200 0.173 0.000 0.900 372 S HN 0.371 nan 8.310 nan 0.000 0.505 373 R N 2.155 122.714 120.500 0.098 0.000 2.210 373 R HA 0.190 4.538 4.340 0.013 0.000 0.338 373 R C -1.606 174.694 176.300 0.000 0.000 1.062 373 R CA -0.188 55.960 56.100 0.079 0.000 0.902 373 R CB 0.108 30.433 30.300 0.041 0.000 1.050 373 R HN 0.591 nan 8.270 nan 0.000 0.461 374 Y N 6.525 126.794 120.300 -0.052 0.000 2.335 374 Y HA 0.306 4.864 4.550 0.014 0.000 0.339 374 Y C -1.568 174.271 175.900 -0.101 0.000 0.987 374 Y CA -2.226 55.817 58.100 -0.094 0.000 1.140 374 Y CB 1.261 39.661 38.460 -0.100 0.000 1.173 374 Y HN 0.592 nan 8.280 nan 0.000 0.486 375 P HA -0.023 nan 4.420 nan 0.000 0.271 375 P C 0.099 177.387 177.300 -0.020 0.000 1.233 375 P CA -0.038 63.044 63.100 -0.030 0.000 0.789 375 P CB 1.237 32.925 31.700 -0.021 0.000 0.951 376 D N 0.220 120.656 120.400 0.060 0.000 2.190 376 D HA -0.205 4.443 4.640 0.013 0.000 0.200 376 D C 1.580 177.927 176.300 0.079 0.000 0.992 376 D CA 1.590 55.630 54.000 0.067 0.000 0.854 376 D CB -0.363 40.482 40.800 0.075 0.000 0.936 376 D HN 0.645 nan 8.370 nan 0.000 0.462 377 H N -0.921 118.161 119.070 0.020 0.000 2.551 377 H HA 0.178 4.741 4.556 0.012 0.000 0.266 377 H C 1.424 176.795 175.328 0.072 0.000 0.977 377 H CA 0.187 56.253 56.048 0.029 0.000 1.163 377 H CB -0.157 29.613 29.762 0.014 0.000 1.381 377 H HN 0.158 nan 8.280 nan 0.000 0.581 378 M N 0.213 119.621 119.600 -0.320 0.000 2.306 378 M HA 0.154 4.642 4.480 0.013 0.000 0.292 378 M C 1.453 177.809 176.300 0.093 0.000 1.018 378 M CA -0.063 55.179 55.300 -0.098 0.000 1.007 378 M CB 0.704 33.120 32.600 -0.307 0.000 1.510 378 M HN -0.008 nan 8.290 nan 0.000 0.537 379 K N 1.211 121.613 120.400 0.003 0.000 2.281 379 K HA -0.165 4.163 4.320 0.013 0.000 0.203 379 K C 1.951 178.446 176.600 -0.175 0.000 1.046 379 K CA 1.041 57.288 56.287 -0.068 0.000 0.938 379 K CB 0.024 32.491 32.500 -0.055 0.000 0.737 379 K HN 0.441 nan 8.250 nan 0.000 0.458 380 Q N -0.110 119.576 119.800 -0.190 0.000 2.444 380 Q HA -0.112 4.235 4.340 0.013 0.000 0.206 380 Q C 0.494 176.228 176.000 -0.443 0.000 0.948 380 Q CA 1.206 56.825 55.803 -0.307 0.000 0.946 380 Q CB 0.080 28.628 28.738 -0.316 0.000 1.027 380 Q HN 0.506 nan 8.270 nan 0.000 0.513 381 H N 0.315 119.267 119.070 -0.197 0.000 2.549 381 H HA 0.180 4.744 4.556 0.013 0.000 0.279 381 H C -0.421 174.714 175.328 -0.321 0.000 1.018 381 H CA -0.175 55.752 56.048 -0.202 0.000 1.175 381 H CB 0.689 30.301 29.762 -0.250 0.000 1.485 381 H HN 0.228 nan 8.280 nan 0.000 0.543 382 D N 0.961 121.047 120.400 -0.524 0.000 2.453 382 D HA -0.059 4.589 4.640 0.013 0.000 0.223 382 D C 0.897 176.958 176.300 -0.398 0.000 1.183 382 D CA -0.386 53.140 54.000 -0.790 0.000 0.933 382 D CB -0.169 39.991 40.800 -1.065 0.000 1.038 382 D HN 0.087 nan 8.370 nan 0.000 0.513 383 F N 3.795 123.457 119.950 -0.480 0.000 2.113 383 F HA -0.144 4.391 4.527 0.012 0.000 0.297 383 F C 1.369 176.900 175.800 -0.450 0.000 1.103 383 F CA 1.268 58.971 58.000 -0.495 0.000 1.248 383 F CB -0.256 38.348 39.000 -0.660 0.000 0.999 383 F HN 0.219 nan 8.300 nan 0.000 0.475 384 F N 1.128 120.914 119.950 -0.272 0.000 2.120 384 F HA -0.203 4.333 4.527 0.014 0.000 0.300 384 F C 2.323 177.959 175.800 -0.274 0.000 1.095 384 F CA 1.824 59.652 58.000 -0.286 0.000 1.249 384 F CB -1.117 37.820 39.000 -0.105 0.000 0.995 384 F HN -0.048 nan 8.300 nan 0.000 0.480 385 K N -0.152 120.119 120.400 -0.216 0.000 2.243 385 K HA -0.018 4.310 4.320 0.013 0.000 0.201 385 K C 2.113 178.641 176.600 -0.121 0.000 1.051 385 K CA 1.157 57.295 56.287 -0.249 0.000 0.970 385 K CB -0.224 32.005 32.500 -0.451 0.000 0.755 385 K HN 0.297 nan 8.250 nan 0.000 0.465 386 S N 0.480 116.037 115.700 -0.238 0.000 2.489 386 S HA 0.047 4.525 4.470 0.013 0.000 0.228 386 S C 2.012 176.478 174.600 -0.223 0.000 0.995 386 S CA 0.531 58.604 58.200 -0.212 0.000 0.934 386 S CB 0.146 63.207 63.200 -0.232 0.000 0.771 386 S HN 0.226 nan 8.310 nan 0.000 0.522 387 A N 1.018 123.648 122.820 -0.315 0.000 2.169 387 A HA 0.425 4.753 4.320 0.013 0.000 0.212 387 A C 0.919 178.506 177.584 0.006 0.000 1.153 387 A CA 0.179 52.075 52.037 -0.235 0.000 0.756 387 A CB -0.282 18.469 19.000 -0.415 0.000 0.813 387 A HN 0.445 nan 8.150 nan 0.000 0.471 388 M N 0.229 119.868 119.600 0.066 0.000 2.274 388 M HA 0.249 4.737 4.480 0.013 0.000 0.344 388 M C -1.594 174.703 176.300 -0.005 0.000 1.161 388 M CA -2.562 52.822 55.300 0.140 0.000 1.126 388 M CB 0.368 33.170 32.600 0.337 0.000 1.522 388 M HN 0.002 nan 8.290 nan 0.000 0.461 389 P HA 0.022 nan 4.420 nan 0.000 0.245 389 P C 0.457 177.820 177.300 0.105 0.000 1.206 389 P CA 0.753 63.840 63.100 -0.022 0.000 0.781 389 P CB 0.420 31.994 31.700 -0.211 0.000 0.994 390 E N 0.584 120.822 120.200 0.063 0.000 2.110 390 E HA 0.104 4.462 4.350 0.013 0.000 0.193 390 E C 1.393 178.048 176.600 0.091 0.000 0.988 390 E CA 1.396 57.836 56.400 0.067 0.000 0.804 390 E CB -0.774 28.954 29.700 0.047 0.000 0.745 390 E HN 0.373 nan 8.360 nan 0.000 0.458 391 G N -0.835 108.036 108.800 0.120 0.000 2.660 391 G HA2 -0.144 3.824 3.960 0.013 0.000 0.215 391 G HA3 -0.144 3.824 3.960 0.013 0.000 0.215 391 G C -0.898 174.117 174.900 0.192 0.000 1.345 391 G CA -0.395 44.775 45.100 0.117 0.000 0.877 391 G HN 0.320 nan 8.290 nan 0.000 0.549 392 Y N -3.353 117.024 120.300 0.128 0.000 2.588 392 Y HA 0.772 5.330 4.550 0.012 0.000 0.343 392 Y C -0.221 175.784 175.900 0.175 0.000 1.065 392 Y CA -1.512 56.692 58.100 0.173 0.000 1.038 392 Y CB 1.154 39.775 38.460 0.269 0.000 1.297 392 Y HN 0.752 nan 8.280 nan 0.000 0.467 393 V N 2.766 122.899 119.914 0.365 0.000 2.532 393 V HA 0.454 4.581 4.120 0.013 0.000 0.295 393 V C -0.562 175.756 176.094 0.374 0.000 1.041 393 V CA -0.537 61.916 62.300 0.254 0.000 0.926 393 V CB 1.436 33.367 31.823 0.179 0.000 0.992 393 V HN 0.870 nan 8.190 nan 0.000 0.457 394 Q N 2.757 122.739 119.800 0.304 0.000 2.372 394 Q HA 0.564 4.912 4.340 0.013 0.000 0.273 394 Q C -1.331 174.795 176.000 0.210 0.000 1.078 394 Q CA -0.607 55.388 55.803 0.321 0.000 0.806 394 Q CB 2.451 31.435 28.738 0.411 0.000 1.332 394 Q HN 0.796 nan 8.270 nan 0.000 0.435 395 E N 2.720 123.033 120.200 0.189 0.000 2.263 395 E HA 0.449 4.806 4.350 0.013 0.000 0.268 395 E C -1.264 175.426 176.600 0.150 0.000 0.884 395 E CA -0.567 55.919 56.400 0.143 0.000 0.766 395 E CB 1.926 31.692 29.700 0.111 0.000 1.196 395 E HN 0.438 nan 8.360 nan 0.000 0.416 396 R N 1.092 121.675 120.500 0.139 0.000 2.854 396 R HA 0.593 4.940 4.340 0.013 0.000 0.271 396 R C -0.930 175.430 176.300 0.100 0.000 0.994 396 R CA -0.829 55.350 56.100 0.131 0.000 0.945 396 R CB 2.386 32.771 30.300 0.142 0.000 1.194 396 R HN 0.311 nan 8.270 nan 0.000 0.476 397 T N 2.408 117.014 114.554 0.087 0.000 3.008 397 T HA 0.408 4.766 4.350 0.013 0.000 0.328 397 T C -0.265 174.443 174.700 0.013 0.000 1.020 397 T CA -0.477 61.667 62.100 0.074 0.000 1.043 397 T CB 0.466 69.371 68.868 0.062 0.000 1.010 397 T HN 0.313 nan 8.240 nan 0.000 0.466 398 I N 2.456 122.961 120.570 -0.109 0.000 2.331 398 I HA 0.427 4.604 4.170 0.013 0.000 0.292 398 I C 0.249 176.168 176.117 -0.329 0.000 0.998 398 I CA -0.459 60.575 61.300 -0.443 0.000 1.267 398 I CB 1.456 39.105 38.000 -0.585 0.000 1.386 398 I HN 0.439 nan 8.210 nan 0.000 0.476 399 S N 6.225 121.703 115.700 -0.371 0.000 2.596 399 S HA 0.521 4.999 4.470 0.013 0.000 0.318 399 S C -0.571 173.828 174.600 -0.335 0.000 1.097 399 S CA -0.516 57.546 58.200 -0.230 0.000 1.080 399 S CB 0.541 63.716 63.200 -0.043 0.000 0.991 399 S HN 0.246 nan 8.310 nan 0.000 0.471 400 F N 2.751 122.614 119.950 -0.146 0.000 2.424 400 F HA 0.333 4.868 4.527 0.012 0.000 0.356 400 F C 0.960 176.709 175.800 -0.086 0.000 1.110 400 F CA -0.667 57.277 58.000 -0.093 0.000 1.161 400 F CB 0.620 39.572 39.000 -0.081 0.000 1.115 400 F HN 0.341 nan 8.300 nan 0.000 0.507 401 K N 3.544 123.992 120.400 0.080 0.000 2.451 401 K HA -0.048 4.280 4.320 0.013 0.000 0.280 401 K C -0.059 176.568 176.600 0.045 0.000 1.020 401 K CA 0.382 56.693 56.287 0.039 0.000 1.008 401 K CB 0.236 32.750 32.500 0.023 0.000 0.917 401 K HN 0.719 nan 8.250 nan 0.000 0.478 402 D N 1.702 122.110 120.400 0.012 0.000 2.945 402 D HA -0.205 4.443 4.640 0.013 0.000 0.225 402 D C -0.373 175.923 176.300 -0.007 0.000 1.158 402 D CA 1.293 55.294 54.000 0.002 0.000 0.805 402 D CB -0.595 40.212 40.800 0.011 0.000 1.098 402 D HN 0.677 nan 8.370 nan 0.000 0.426 403 D N -2.156 118.227 120.400 -0.029 0.000 2.946 403 D HA 0.517 5.164 4.640 0.013 0.000 0.337 403 D C 0.670 176.808 176.300 -0.271 0.000 1.332 403 D CA 0.143 54.087 54.000 -0.094 0.000 0.935 403 D CB 0.787 41.577 40.800 -0.016 0.000 1.440 403 D HN 0.016 nan 8.370 nan 0.000 0.540 404 G N -0.678 107.688 108.800 -0.724 0.000 2.516 404 G HA2 0.478 4.446 3.960 0.013 0.000 0.276 404 G HA3 0.478 4.446 3.960 0.013 0.000 0.276 404 G C -0.463 173.962 174.900 -0.792 0.000 1.390 404 G CA -0.222 44.153 45.100 -1.208 0.000 1.050 404 G HN 0.645 nan 8.290 nan 0.000 0.519 405 N N -2.926 115.418 118.700 -0.594 0.000 2.242 405 N HA 0.462 5.209 4.740 0.013 0.000 0.292 405 N C -1.846 173.862 175.510 0.329 0.000 1.125 405 N CA -0.829 52.202 53.050 -0.031 0.000 0.783 405 N CB 1.670 40.133 38.487 -0.039 0.000 1.558 405 N HN 0.319 nan 8.380 nan 0.000 0.472 406 Y N 0.226 120.722 120.300 0.327 0.000 2.361 406 Y HA 0.511 5.069 4.550 0.012 0.000 0.332 406 Y C -0.045 175.930 175.900 0.125 0.000 1.101 406 Y CA -1.027 57.240 58.100 0.278 0.000 1.137 406 Y CB 1.692 40.326 38.460 0.290 0.000 1.207 406 Y HN 0.464 nan 8.280 nan 0.000 0.463 407 K N 2.021 122.581 120.400 0.267 0.000 2.535 407 K HA 0.424 4.752 4.320 0.013 0.000 0.253 407 K C -0.567 176.097 176.600 0.107 0.000 0.953 407 K CA -0.522 55.852 56.287 0.146 0.000 0.863 407 K CB 1.544 34.107 32.500 0.104 0.000 1.111 407 K HN 0.800 nan 8.250 nan 0.000 0.431 408 T N -0.292 114.323 114.554 0.100 0.000 2.949 408 T HA 0.540 4.898 4.350 0.013 0.000 0.287 408 T C -0.369 174.377 174.700 0.076 0.000 1.034 408 T CA -0.979 61.166 62.100 0.075 0.000 1.018 408 T CB 1.961 70.885 68.868 0.092 0.000 1.135 408 T HN 0.403 nan 8.240 nan 0.000 0.532 409 R N 0.578 121.116 120.500 0.064 0.000 2.518 409 R HA 0.613 4.961 4.340 0.013 0.000 0.287 409 R C -1.796 174.544 176.300 0.066 0.000 1.135 409 R CA -0.443 55.699 56.100 0.070 0.000 0.967 409 R CB 1.613 31.943 30.300 0.050 0.000 1.212 409 R HN 1.039 nan 8.270 nan 0.000 0.422 410 A N 2.941 125.817 122.820 0.093 0.000 2.380 410 A HA 0.534 4.862 4.320 0.013 0.000 0.315 410 A C -1.103 176.517 177.584 0.060 0.000 1.101 410 A CA -0.643 51.440 52.037 0.077 0.000 0.771 410 A CB 1.755 20.818 19.000 0.104 0.000 1.287 410 A HN 0.705 nan 8.150 nan 0.000 0.436 411 E N 1.722 121.931 120.200 0.014 0.000 2.331 411 E HA 0.486 4.844 4.350 0.013 0.000 0.243 411 E C -1.625 174.919 176.600 -0.094 0.000 0.925 411 E CA -0.343 56.044 56.400 -0.022 0.000 0.760 411 E CB 1.140 30.841 29.700 0.002 0.000 1.254 411 E HN 0.414 nan 8.360 nan 0.000 0.419 412 V N 5.353 125.117 119.914 -0.249 0.000 2.348 412 V HA 0.392 4.519 4.120 0.013 0.000 0.270 412 V C -0.117 175.801 176.094 -0.293 0.000 1.037 412 V CA -0.324 61.767 62.300 -0.349 0.000 0.872 412 V CB 0.366 31.791 31.823 -0.663 0.000 1.002 412 V HN 0.615 nan 8.190 nan 0.000 0.464 413 K N 3.447 123.768 120.400 -0.132 0.000 2.533 413 K HA 0.693 5.021 4.320 0.013 0.000 0.284 413 K C -1.497 175.100 176.600 -0.004 0.000 1.025 413 K CA -0.922 55.360 56.287 -0.009 0.000 0.900 413 K CB 1.535 34.050 32.500 0.025 0.000 1.519 413 K HN 0.164 nan 8.250 nan 0.000 0.432 414 F N 1.162 121.100 119.950 -0.020 0.000 2.408 414 F HA 0.306 4.841 4.527 0.013 0.000 0.344 414 F C -0.215 175.574 175.800 -0.018 0.000 1.112 414 F CA 0.014 58.000 58.000 -0.024 0.000 1.096 414 F CB 1.784 40.758 39.000 -0.042 0.000 1.129 414 F HN 0.483 nan 8.300 nan 0.000 0.486 415 E N 3.044 123.324 120.200 0.134 0.000 2.437 415 E HA 0.446 4.804 4.350 0.013 0.000 0.238 415 E C 0.430 177.091 176.600 0.102 0.000 0.969 415 E CA -0.205 56.248 56.400 0.088 0.000 0.759 415 E CB 1.054 30.773 29.700 0.032 0.000 1.283 415 E HN 0.891 nan 8.360 nan 0.000 0.416 416 G N 3.598 112.475 108.800 0.129 0.000 2.527 416 G HA2 -0.348 3.619 3.960 0.013 0.000 0.262 416 G HA3 -0.348 3.619 3.960 0.013 0.000 0.262 416 G C 0.525 175.540 174.900 0.190 0.000 1.153 416 G CA 0.257 45.422 45.100 0.107 0.000 0.954 416 G HN 0.621 nan 8.290 nan 0.000 0.552 417 D N 0.539 121.028 120.400 0.149 0.000 2.350 417 D HA 0.220 4.868 4.640 0.013 0.000 0.213 417 D C 1.041 177.466 176.300 0.208 0.000 1.031 417 D CA 1.365 55.479 54.000 0.190 0.000 0.861 417 D CB -0.229 40.625 40.800 0.089 0.000 0.926 417 D HN 0.527 nan 8.370 nan 0.000 0.520 418 T N 1.859 116.464 114.554 0.084 0.000 2.795 418 T HA 0.278 4.635 4.350 0.013 0.000 0.282 418 T C -0.162 174.294 174.700 -0.407 0.000 0.980 418 T CA -0.849 61.183 62.100 -0.112 0.000 1.012 418 T CB 1.948 70.778 68.868 -0.064 0.000 0.936 418 T HN 0.056 nan 8.240 nan 0.000 0.457 419 L N 5.347 126.173 121.223 -0.662 0.000 2.315 419 L HA 0.458 4.806 4.340 0.013 0.000 0.283 419 L C -0.892 175.798 176.870 -0.299 0.000 1.089 419 L CA -0.130 54.234 54.840 -0.793 0.000 0.833 419 L CB 0.227 41.897 42.059 -0.650 0.000 1.170 419 L HN 0.402 nan 8.230 nan 0.000 0.442 420 V N 5.337 125.120 119.914 -0.217 0.000 2.513 420 V HA 0.383 4.511 4.120 0.013 0.000 0.299 420 V C -0.032 176.022 176.094 -0.067 0.000 1.035 420 V CA -0.826 61.416 62.300 -0.096 0.000 0.889 420 V CB 1.843 33.630 31.823 -0.061 0.000 0.988 420 V HN 0.763 nan 8.190 nan 0.000 0.440 421 N N 3.753 122.443 118.700 -0.018 0.000 2.626 421 N HA 0.345 5.093 4.740 0.013 0.000 0.249 421 N C -0.570 174.955 175.510 0.024 0.000 1.021 421 N CA -0.498 52.554 53.050 0.003 0.000 0.886 421 N CB 0.789 39.305 38.487 0.048 0.000 1.149 421 N HN 0.572 nan 8.380 nan 0.000 0.517 422 R N 3.350 123.854 120.500 0.008 0.000 2.198 422 R HA 0.493 4.841 4.340 0.013 0.000 0.339 422 R C -0.216 176.094 176.300 0.016 0.000 1.020 422 R CA -0.310 55.798 56.100 0.014 0.000 0.864 422 R CB 0.860 31.164 30.300 0.006 0.000 1.105 422 R HN 0.472 nan 8.270 nan 0.000 0.463 423 I N 1.257 121.837 120.570 0.017 0.000 2.603 423 I HA 0.358 4.535 4.170 0.013 0.000 0.300 423 I C -0.159 175.944 176.117 -0.023 0.000 1.017 423 I CA -0.854 60.453 61.300 0.011 0.000 1.098 423 I CB 2.277 40.290 38.000 0.023 0.000 1.279 423 I HN 0.403 nan 8.210 nan 0.000 0.437 424 E N 4.813 124.997 120.200 -0.026 0.000 2.218 424 E HA 0.599 4.956 4.350 0.013 0.000 0.263 424 E C -1.481 175.079 176.600 -0.065 0.000 0.879 424 E CA -0.586 55.778 56.400 -0.060 0.000 0.762 424 E CB 2.979 32.657 29.700 -0.036 0.000 1.166 424 E HN 0.398 nan 8.360 nan 0.000 0.415 425 L N 2.862 124.005 121.223 -0.134 0.000 2.354 425 L HA 0.652 4.999 4.340 0.013 0.000 0.269 425 L C -1.416 175.376 176.870 -0.130 0.000 1.005 425 L CA -0.732 54.026 54.840 -0.136 0.000 0.819 425 L CB 1.342 43.266 42.059 -0.225 0.000 1.311 425 L HN 0.275 nan 8.230 nan 0.000 0.423 426 K N 2.356 122.738 120.400 -0.030 0.000 2.613 426 K HA 0.628 4.955 4.320 0.013 0.000 0.248 426 K C -0.829 175.880 176.600 0.181 0.000 0.959 426 K CA -0.273 56.037 56.287 0.038 0.000 0.855 426 K CB 1.895 34.425 32.500 0.049 0.000 1.143 426 K HN 0.677 nan 8.250 nan 0.000 0.437 427 G N 4.979 113.932 108.800 0.254 0.000 2.368 427 G HA2 0.651 4.619 3.960 0.013 0.000 0.320 427 G HA3 0.651 4.619 3.960 0.013 0.000 0.320 427 G C -0.642 174.573 174.900 0.526 0.000 1.158 427 G CA -0.550 44.909 45.100 0.598 0.000 0.912 427 G HN 0.539 nan 8.290 nan 0.000 0.456 428 I N -0.923 119.936 120.570 0.482 0.000 3.074 428 I HA 0.601 4.779 4.170 0.013 0.000 0.310 428 I C -0.311 175.807 176.117 0.001 0.000 1.153 428 I CA -1.012 60.437 61.300 0.249 0.000 0.993 428 I CB 1.989 40.064 38.000 0.125 0.000 1.237 428 I HN 0.512 nan 8.210 nan 0.000 0.443 429 D N 0.687 121.094 120.400 0.012 0.000 3.059 429 D HA -0.225 4.423 4.640 0.013 0.000 0.220 429 D C -0.348 175.852 176.300 -0.167 0.000 1.169 429 D CA 1.111 55.059 54.000 -0.088 0.000 0.902 429 D CB -1.320 39.401 40.800 -0.132 0.000 1.116 429 D HN 0.471 nan 8.370 nan 0.000 0.417 430 F N 1.137 121.095 119.950 0.013 0.000 2.484 430 F HA 0.134 4.669 4.527 0.013 0.000 0.360 430 F C 1.658 177.449 175.800 -0.016 0.000 1.101 430 F CA 0.134 58.123 58.000 -0.019 0.000 1.251 430 F CB 0.566 39.546 39.000 -0.034 0.000 1.132 430 F HN -0.398 nan 8.300 nan 0.000 0.570 431 K N 3.423 123.903 120.400 0.135 0.000 2.322 431 K HA 0.045 4.373 4.320 0.013 0.000 0.283 431 K C 0.970 177.622 176.600 0.087 0.000 1.042 431 K CA -0.183 56.151 56.287 0.078 0.000 0.958 431 K CB 0.813 33.337 32.500 0.040 0.000 0.984 431 K HN 0.692 nan 8.250 nan 0.000 0.473 432 E N 1.654 121.890 120.200 0.061 0.000 2.070 432 E HA -0.241 4.116 4.350 0.013 0.000 0.197 432 E C -0.042 176.579 176.600 0.035 0.000 1.004 432 E CA 1.868 58.295 56.400 0.046 0.000 0.805 432 E CB -0.005 29.714 29.700 0.031 0.000 0.744 432 E HN 0.642 nan 8.360 nan 0.000 0.451 433 D N -0.544 119.873 120.400 0.030 0.000 2.772 433 D HA 0.219 4.867 4.640 0.013 0.000 0.272 433 D C 0.407 176.721 176.300 0.024 0.000 1.314 433 D CA -0.210 53.804 54.000 0.024 0.000 0.835 433 D CB 0.742 41.551 40.800 0.016 0.000 1.080 433 D HN 0.102 nan 8.370 nan 0.000 0.482 434 G N 0.134 108.952 108.800 0.029 0.000 2.546 434 G HA2 -0.007 3.961 3.960 0.013 0.000 0.239 434 G HA3 -0.007 3.961 3.960 0.013 0.000 0.239 434 G C 0.912 175.818 174.900 0.010 0.000 1.476 434 G CA -0.474 44.640 45.100 0.024 0.000 1.064 434 G HN 0.046 nan 8.290 nan 0.000 0.561 435 N N -0.917 117.781 118.700 -0.003 0.000 2.290 435 N HA -0.030 4.718 4.740 0.013 0.000 0.179 435 N C 2.197 177.645 175.510 -0.103 0.000 1.016 435 N CA 0.580 53.612 53.050 -0.029 0.000 0.871 435 N CB -0.068 38.413 38.487 -0.011 0.000 0.987 435 N HN 0.306 nan 8.380 nan 0.000 0.431 436 I N 0.800 121.277 120.570 -0.155 0.000 2.206 436 I HA -0.063 4.115 4.170 0.013 0.000 0.239 436 I C 2.152 178.110 176.117 -0.265 0.000 1.078 436 I CA 0.722 61.831 61.300 -0.318 0.000 1.367 436 I CB -0.368 37.332 38.000 -0.500 0.000 1.078 436 I HN -0.008 nan 8.210 nan 0.000 0.413 437 L N 0.044 121.191 121.223 -0.127 0.000 2.291 437 L HA 0.002 4.350 4.340 0.013 0.000 0.214 437 L C 2.124 179.052 176.870 0.096 0.000 1.120 437 L CA 1.021 55.845 54.840 -0.028 0.000 0.799 437 L CB -0.720 41.337 42.059 -0.003 0.000 0.925 437 L HN 0.387 nan 8.230 nan 0.000 0.446 438 G N -2.830 106.006 108.800 0.060 0.000 2.985 438 G HA2 -0.051 3.916 3.960 0.013 0.000 0.209 438 G HA3 -0.051 3.916 3.960 0.013 0.000 0.209 438 G C 0.333 175.316 174.900 0.138 0.000 1.165 438 G CA -0.287 44.858 45.100 0.075 0.000 0.776 438 G HN 0.557 nan 8.290 nan 0.000 0.541 439 H N -0.327 118.702 119.070 -0.069 0.000 2.604 439 H HA -0.130 4.434 4.556 0.012 0.000 0.321 439 H C 0.870 176.183 175.328 -0.025 0.000 1.132 439 H CA 0.950 56.963 56.048 -0.058 0.000 1.129 439 H CB -0.673 29.057 29.762 -0.053 0.000 1.526 439 H HN 0.459 nan 8.280 nan 0.000 0.415 440 K N 0.533 120.956 120.400 0.038 0.000 2.374 440 K HA 0.217 4.545 4.320 0.013 0.000 0.196 440 K C 0.844 177.461 176.600 0.028 0.000 1.023 440 K CA 0.046 56.354 56.287 0.036 0.000 1.103 440 K CB 0.764 33.279 32.500 0.025 0.000 0.848 440 K HN 0.249 nan 8.250 nan 0.000 0.528 441 L N 2.122 123.345 121.223 0.001 0.000 2.349 441 L HA 0.154 4.502 4.340 0.013 0.000 0.275 441 L C 0.369 177.281 176.870 0.071 0.000 1.115 441 L CA -0.239 54.609 54.840 0.014 0.000 0.820 441 L CB 0.672 42.695 42.059 -0.060 0.000 1.135 441 L HN 0.105 nan 8.230 nan 0.000 0.445 442 E N 1.161 121.417 120.200 0.093 0.000 2.366 442 E HA -0.006 4.351 4.350 0.013 0.000 0.266 442 E C -0.919 175.787 176.600 0.177 0.000 1.051 442 E CA -0.325 56.153 56.400 0.130 0.000 0.884 442 E CB 0.791 30.555 29.700 0.106 0.000 1.006 442 E HN 0.336 nan 8.360 nan 0.000 0.417 443 Y N 4.698 125.052 120.300 0.090 0.000 2.532 443 Y HA 0.033 4.589 4.550 0.009 0.000 0.337 443 Y C -0.696 175.276 175.900 0.120 0.000 1.274 443 Y CA -0.091 58.073 58.100 0.107 0.000 1.817 443 Y CB -0.874 37.634 38.460 0.079 0.000 1.769 443 Y HN 0.482 nan 8.280 nan 0.000 0.447 444 N N 0.979 119.665 118.700 -0.023 0.000 3.277 444 N HA 0.398 5.145 4.740 0.013 0.000 0.278 444 N C -2.253 173.359 175.510 0.171 0.000 1.544 444 N CA -1.052 52.016 53.050 0.029 0.000 0.869 444 N CB 1.313 39.846 38.487 0.077 0.000 1.584 444 N HN 0.162 nan 8.380 nan 0.000 0.564 445 Y N -1.243 119.055 120.300 -0.004 0.000 2.581 445 Y HA 0.522 5.078 4.550 0.011 0.000 0.337 445 Y C -1.232 174.689 175.900 0.035 0.000 1.108 445 Y CA -0.785 57.333 58.100 0.029 0.000 1.033 445 Y CB 2.070 40.546 38.460 0.027 0.000 1.318 445 Y HN 0.575 nan 8.280 nan 0.000 0.459 446 N N 0.350 118.981 118.700 -0.115 0.000 2.457 446 N HA 0.428 5.176 4.740 0.013 0.000 0.290 446 N C -1.237 174.335 175.510 0.104 0.000 1.232 446 N CA -0.662 52.371 53.050 -0.028 0.000 0.852 446 N CB 1.940 40.352 38.487 -0.125 0.000 1.313 446 N HN 0.460 nan 8.380 nan 0.000 0.522 447 S N 0.120 115.875 115.700 0.092 0.000 2.603 447 S HA 0.270 4.748 4.470 0.013 0.000 0.268 447 S C -0.325 174.356 174.600 0.136 0.000 1.317 447 S CA -0.493 57.772 58.200 0.109 0.000 1.012 447 S CB 0.194 63.417 63.200 0.038 0.000 0.926 447 S HN 0.616 nan 8.310 nan 0.000 0.539 448 H N 0.300 119.356 119.070 -0.025 0.000 3.046 448 H HA 0.454 5.017 4.556 0.012 0.000 0.361 448 H C -1.845 173.391 175.328 -0.153 0.000 1.235 448 H CA -1.070 54.936 56.048 -0.070 0.000 1.146 448 H CB 0.744 30.483 29.762 -0.040 0.000 1.859 448 H HN 0.391 nan 8.280 nan 0.000 0.548 449 N N 1.476 120.087 118.700 -0.147 0.000 2.417 449 N HA 0.224 4.972 4.740 0.013 0.000 0.274 449 N C -0.549 174.667 175.510 -0.489 0.000 0.987 449 N CA -0.613 52.186 53.050 -0.420 0.000 0.912 449 N CB 2.466 40.502 38.487 -0.752 0.000 1.177 449 N HN 0.360 nan 8.380 nan 0.000 0.490 450 V N 3.988 123.608 119.914 -0.490 0.000 2.338 450 V HA 0.132 4.260 4.120 0.013 0.000 0.255 450 V C -0.406 175.529 176.094 -0.265 0.000 1.082 450 V CA -0.496 61.547 62.300 -0.428 0.000 0.951 450 V CB -1.219 30.318 31.823 -0.477 0.000 1.102 450 V HN 0.447 nan 8.190 nan 0.000 0.489 451 Y N 5.057 125.381 120.300 0.041 0.000 2.584 451 Y HA 0.365 4.923 4.550 0.013 0.000 0.351 451 Y C 0.607 176.506 175.900 -0.003 0.000 1.030 451 Y CA -0.143 57.972 58.100 0.025 0.000 1.332 451 Y CB -0.000 38.474 38.460 0.024 0.000 1.148 451 Y HN 0.460 nan 8.280 nan 0.000 0.528 452 I N 2.448 122.999 120.570 -0.030 0.000 2.499 452 I HA 0.414 4.592 4.170 0.013 0.000 0.296 452 I C 0.397 176.487 176.117 -0.046 0.000 0.992 452 I CA -0.333 60.909 61.300 -0.097 0.000 1.297 452 I CB 1.759 39.562 38.000 -0.327 0.000 1.410 452 I HN 0.464 nan 8.210 nan 0.000 0.507 453 T N 3.638 118.181 114.554 -0.019 0.000 2.932 453 T HA 0.646 5.004 4.350 0.013 0.000 0.318 453 T C -0.972 173.705 174.700 -0.038 0.000 1.265 453 T CA -0.471 61.631 62.100 0.004 0.000 1.036 453 T CB 1.397 70.281 68.868 0.027 0.000 1.209 453 T HN 0.679 nan 8.240 nan 0.000 0.484 454 A N 2.352 125.157 122.820 -0.025 0.000 2.340 454 A HA 0.584 4.912 4.320 0.013 0.000 0.268 454 A C -0.240 177.307 177.584 -0.063 0.000 1.100 454 A CA -0.237 51.760 52.037 -0.068 0.000 0.803 454 A CB 0.358 19.341 19.000 -0.028 0.000 1.043 454 A HN 0.724 nan 8.150 nan 0.000 0.488 455 D N 1.245 121.586 120.400 -0.097 0.000 2.438 455 D HA 0.267 4.915 4.640 0.013 0.000 0.257 455 D C 0.671 176.938 176.300 -0.055 0.000 1.148 455 D CA -0.294 53.667 54.000 -0.065 0.000 0.902 455 D CB 0.696 41.452 40.800 -0.073 0.000 1.062 455 D HN 0.520 nan 8.370 nan 0.000 0.518 456 K N 1.187 121.569 120.400 -0.029 0.000 2.209 456 K HA -0.107 4.221 4.320 0.013 0.000 0.204 456 K C 1.631 178.227 176.600 -0.006 0.000 1.048 456 K CA 0.928 57.206 56.287 -0.015 0.000 0.940 456 K CB 0.423 32.920 32.500 -0.005 0.000 0.729 456 K HN 0.465 nan 8.250 nan 0.000 0.451 457 Q N 0.583 120.379 119.800 -0.006 0.000 2.083 457 Q HA -0.073 4.275 4.340 0.013 0.000 0.198 457 Q C 1.417 177.420 176.000 0.006 0.000 0.969 457 Q CA 1.143 56.947 55.803 0.001 0.000 0.838 457 Q CB 0.161 28.900 28.738 0.001 0.000 0.900 457 Q HN 0.185 nan 8.270 nan 0.000 0.436 458 K N 0.239 120.639 120.400 -0.001 0.000 2.404 458 K HA 0.026 4.354 4.320 0.013 0.000 0.194 458 K C 0.088 176.699 176.600 0.018 0.000 1.023 458 K CA -0.018 56.275 56.287 0.010 0.000 1.094 458 K CB 0.304 32.807 32.500 0.004 0.000 0.841 458 K HN 0.096 nan 8.250 nan 0.000 0.523 459 N N 0.130 118.834 118.700 0.008 0.000 2.725 459 N HA -0.168 4.580 4.740 0.013 0.000 0.249 459 N C -0.387 175.141 175.510 0.030 0.000 1.103 459 N CA 1.022 54.090 53.050 0.030 0.000 0.707 459 N CB -0.888 37.635 38.487 0.061 0.000 1.043 459 N HN 0.449 nan 8.380 nan 0.000 0.553 460 G N -1.191 107.544 108.800 -0.108 0.000 3.195 460 G HA2 0.753 4.720 3.960 0.013 0.000 0.217 460 G HA3 0.753 4.720 3.960 0.013 0.000 0.217 460 G C -0.359 174.196 174.900 -0.574 0.000 1.166 460 G CA -0.240 44.612 45.100 -0.413 0.000 0.812 460 G HN 0.509 nan 8.290 nan 0.000 0.617 461 I N -3.123 117.019 120.570 -0.713 0.000 3.239 461 I HA 0.848 5.026 4.170 0.013 0.000 0.314 461 I C -1.117 174.866 176.117 -0.224 0.000 1.126 461 I CA -1.213 59.800 61.300 -0.477 0.000 0.973 461 I CB 2.549 40.173 38.000 -0.626 0.000 1.252 461 I HN 0.249 nan 8.210 nan 0.000 0.463 462 K N 1.399 121.733 120.400 -0.109 0.000 2.426 462 K HA 0.861 5.188 4.320 0.013 0.000 0.251 462 K C -1.499 175.135 176.600 0.056 0.000 0.941 462 K CA -0.903 55.386 56.287 0.003 0.000 0.808 462 K CB 2.477 34.991 32.500 0.022 0.000 1.265 462 K HN 0.873 nan 8.250 nan 0.000 0.432 463 A N 2.497 125.401 122.820 0.141 0.000 2.449 463 A HA 0.610 4.938 4.320 0.013 0.000 0.302 463 A C -1.438 176.303 177.584 0.262 0.000 1.048 463 A CA -0.879 51.291 52.037 0.222 0.000 0.708 463 A CB 1.180 20.361 19.000 0.303 0.000 1.274 463 A HN 0.711 nan 8.150 nan 0.000 0.410 464 N N 0.872 119.752 118.700 0.300 0.000 2.249 464 N HA 0.796 5.544 4.740 0.013 0.000 0.296 464 N C -1.483 174.270 175.510 0.405 0.000 1.051 464 N CA 0.000 53.163 53.050 0.187 0.000 0.815 464 N CB 2.310 40.849 38.487 0.086 0.000 1.487 464 N HN 0.706 nan 8.380 nan 0.000 0.475 465 F N -1.326 118.608 119.950 -0.027 0.000 2.719 465 F HA 0.526 5.061 4.527 0.012 0.000 0.309 465 F C -1.409 174.325 175.800 -0.109 0.000 1.138 465 F CA -1.098 56.900 58.000 -0.004 0.000 0.943 465 F CB 1.241 40.252 39.000 0.018 0.000 1.304 465 F HN 0.018 nan 8.300 nan 0.000 0.445 466 K N 2.789 123.256 120.400 0.112 0.000 2.244 466 K HA 0.672 4.999 4.320 0.013 0.000 0.260 466 K C -1.342 175.214 176.600 -0.074 0.000 0.951 466 K CA -0.860 55.400 56.287 -0.046 0.000 0.826 466 K CB 2.236 34.717 32.500 -0.032 0.000 1.108 466 K HN 0.498 nan 8.250 nan 0.000 0.433 467 I N 3.220 123.661 120.570 -0.215 0.000 2.404 467 I HA 0.317 4.495 4.170 0.013 0.000 0.293 467 I C -0.134 175.740 176.117 -0.406 0.000 0.992 467 I CA -0.690 60.378 61.300 -0.386 0.000 1.149 467 I CB 1.604 39.296 38.000 -0.513 0.000 1.315 467 I HN 0.488 nan 8.210 nan 0.000 0.446 468 R N 5.516 125.767 120.500 -0.416 0.000 2.246 468 R HA 0.384 4.732 4.340 0.013 0.000 0.332 468 R C -0.683 175.397 176.300 -0.368 0.000 0.974 468 R CA -0.681 55.246 56.100 -0.289 0.000 0.837 468 R CB 1.074 31.280 30.300 -0.157 0.000 1.145 468 R HN 0.472 nan 8.270 nan 0.000 0.467 469 H N 2.069 121.076 119.070 -0.104 0.000 2.517 469 H HA 0.188 4.751 4.556 0.012 0.000 0.317 469 H C -0.111 175.197 175.328 -0.034 0.000 1.080 469 H CA -0.646 55.353 56.048 -0.082 0.000 1.301 469 H CB 1.109 30.876 29.762 0.008 0.000 1.425 469 H HN 0.325 nan 8.280 nan 0.000 0.471 470 N N 3.199 121.952 118.700 0.087 0.000 2.497 470 N HA 0.154 4.902 4.740 0.013 0.000 0.271 470 N C 0.295 175.849 175.510 0.073 0.000 1.142 470 N CA -0.026 53.062 53.050 0.062 0.000 0.965 470 N CB 1.015 39.531 38.487 0.047 0.000 1.077 470 N HN 0.459 nan 8.380 nan 0.000 0.462 471 I N 0.723 121.327 120.570 0.058 0.000 2.707 471 I HA 0.126 4.304 4.170 0.013 0.000 0.309 471 I C 1.736 177.880 176.117 0.046 0.000 1.001 471 I CA -0.677 60.654 61.300 0.051 0.000 1.129 471 I CB 1.347 39.373 38.000 0.044 0.000 1.308 471 I HN 0.558 nan 8.210 nan 0.000 0.466 472 E N 1.600 121.827 120.200 0.045 0.000 2.463 472 E HA -0.207 4.151 4.350 0.013 0.000 0.201 472 E C -0.196 176.424 176.600 0.034 0.000 1.045 472 E CA 1.065 57.490 56.400 0.042 0.000 0.872 472 E CB -0.450 29.276 29.700 0.043 0.000 0.797 472 E HN 0.775 nan 8.360 nan 0.000 0.538 473 D N -1.039 119.379 120.400 0.031 0.000 2.535 473 D HA 0.233 4.881 4.640 0.013 0.000 0.229 473 D C 1.003 177.318 176.300 0.024 0.000 1.238 473 D CA 0.036 54.051 54.000 0.025 0.000 0.824 473 D CB 0.800 41.614 40.800 0.022 0.000 1.045 473 D HN 0.175 nan 8.370 nan 0.000 0.500 474 G N -0.421 108.394 108.800 0.026 0.000 2.141 474 G HA2 -0.273 3.694 3.960 0.013 0.000 0.242 474 G HA3 -0.273 3.694 3.960 0.013 0.000 0.242 474 G C 0.333 175.246 174.900 0.022 0.000 0.982 474 G CA 0.277 45.391 45.100 0.023 0.000 0.662 474 G HN 0.584 nan 8.290 nan 0.000 0.527 475 S N -1.027 114.688 115.700 0.025 0.000 2.713 475 S HA 0.817 5.294 4.470 0.013 0.000 0.283 475 S C 0.307 174.925 174.600 0.031 0.000 1.161 475 S CA 0.188 58.403 58.200 0.025 0.000 0.999 475 S CB 1.613 64.829 63.200 0.026 0.000 1.039 475 S HN 1.574 nan 8.310 nan 0.000 0.548 476 V N 1.665 121.597 119.914 0.030 0.000 2.656 476 V HA 0.666 4.794 4.120 0.013 0.000 0.307 476 V C -0.919 175.207 176.094 0.053 0.000 1.051 476 V CA -0.993 61.328 62.300 0.035 0.000 0.893 476 V CB 1.318 33.147 31.823 0.010 0.000 0.999 476 V HN 0.793 nan 8.190 nan 0.000 0.426 477 Q N 3.101 122.958 119.800 0.096 0.000 2.340 477 Q HA 0.599 4.947 4.340 0.013 0.000 0.259 477 Q C -1.067 175.018 176.000 0.141 0.000 0.964 477 Q CA -0.363 55.527 55.803 0.146 0.000 0.900 477 Q CB 1.480 30.344 28.738 0.211 0.000 1.228 477 Q HN 0.920 nan 8.270 nan 0.000 0.449 478 L N 3.429 124.699 121.223 0.080 0.000 2.349 478 L HA 0.677 5.025 4.340 0.013 0.000 0.275 478 L C -0.880 175.978 176.870 -0.020 0.000 1.115 478 L CA 0.333 55.176 54.840 0.004 0.000 0.820 478 L CB 1.052 43.101 42.059 -0.017 0.000 1.135 478 L HN 0.763 nan 8.230 nan 0.000 0.445 479 A N 4.325 127.068 122.820 -0.128 0.000 2.646 479 A HA 0.407 4.735 4.320 0.013 0.000 0.312 479 A C -1.034 176.420 177.584 -0.217 0.000 1.245 479 A CA -0.742 51.095 52.037 -0.332 0.000 0.755 479 A CB -0.061 18.760 19.000 -0.299 0.000 1.132 479 A HN 0.660 nan 8.150 nan 0.000 0.458 480 D N 2.134 122.367 120.400 -0.278 0.000 2.371 480 D HA 0.270 4.918 4.640 0.013 0.000 0.256 480 D C -0.461 175.548 176.300 -0.485 0.000 1.193 480 D CA 0.923 54.735 54.000 -0.314 0.000 0.881 480 D CB 0.549 41.220 40.800 -0.216 0.000 1.143 480 D HN 0.545 nan 8.370 nan 0.000 0.473 481 H N 1.486 120.055 119.070 -0.834 0.000 2.459 481 H HA 0.326 4.890 4.556 0.013 0.000 0.332 481 H C -0.761 174.023 175.328 -0.907 0.000 1.094 481 H CA -0.338 55.174 56.048 -0.894 0.000 1.224 481 H CB 0.644 29.476 29.762 -1.551 0.000 1.449 481 H HN 0.290 nan 8.280 nan 0.000 0.484 482 Y N 1.389 121.591 120.300 -0.164 0.000 2.326 482 Y HA 0.311 4.869 4.550 0.014 0.000 0.331 482 Y C 0.100 176.004 175.900 0.007 0.000 0.962 482 Y CA -0.671 57.397 58.100 -0.053 0.000 1.167 482 Y CB 1.582 40.011 38.460 -0.052 0.000 1.148 482 Y HN 0.531 nan 8.280 nan 0.000 0.463 483 Q N 2.809 122.722 119.800 0.188 0.000 2.387 483 Q HA 0.591 4.938 4.340 0.013 0.000 0.273 483 Q C -1.645 174.459 176.000 0.174 0.000 1.089 483 Q CA -0.965 54.965 55.803 0.212 0.000 0.824 483 Q CB 2.660 31.585 28.738 0.312 0.000 1.367 483 Q HN 0.786 nan 8.270 nan 0.000 0.443 484 Q N 2.163 122.058 119.800 0.158 0.000 2.295 484 Q HA 0.422 4.770 4.340 0.013 0.000 0.268 484 Q C -1.961 174.111 176.000 0.119 0.000 1.010 484 Q CA -0.494 55.369 55.803 0.101 0.000 0.856 484 Q CB 1.756 30.547 28.738 0.087 0.000 1.349 484 Q HN 0.742 nan 8.270 nan 0.000 0.412 485 N N 0.869 119.593 118.700 0.040 0.000 2.229 485 N HA 0.654 5.402 4.740 0.013 0.000 0.298 485 N C -1.828 173.709 175.510 0.044 0.000 1.114 485 N CA -0.471 52.636 53.050 0.096 0.000 0.776 485 N CB 2.536 41.043 38.487 0.034 0.000 1.501 485 N HN 0.360 nan 8.380 nan 0.000 0.474 486 T N 1.209 115.898 114.554 0.226 0.000 2.921 486 T HA 0.483 4.840 4.350 0.013 0.000 0.297 486 T C -2.904 172.017 174.700 0.367 0.000 1.013 486 T CA -1.133 61.103 62.100 0.227 0.000 0.990 486 T CB 2.108 71.069 68.868 0.154 0.000 1.023 486 T HN 0.300 nan 8.240 nan 0.000 0.447 487 P HA 0.363 nan 4.420 nan 0.000 0.275 487 P C 0.524 177.943 177.300 0.197 0.000 1.228 487 P CA -0.450 62.833 63.100 0.304 0.000 0.786 487 P CB 1.300 33.131 31.700 0.218 0.000 0.927 488 I N 1.086 121.755 120.570 0.166 0.000 2.162 488 I HA -0.041 4.137 4.170 0.013 0.000 0.238 488 I C 1.780 177.946 176.117 0.083 0.000 1.076 488 I CA 1.181 62.549 61.300 0.114 0.000 1.353 488 I CB -0.829 37.229 38.000 0.097 0.000 1.063 488 I HN 0.447 nan 8.210 nan 0.000 0.408 489 G N 0.815 109.656 108.800 0.069 0.000 2.651 489 G HA2 -0.005 3.962 3.960 0.013 0.000 0.260 489 G HA3 -0.005 3.962 3.960 0.013 0.000 0.260 489 G C 0.159 175.086 174.900 0.045 0.000 1.216 489 G CA 0.134 45.262 45.100 0.047 0.000 0.913 489 G HN 0.473 nan 8.290 nan 0.000 0.535 490 D N -0.884 119.535 120.400 0.032 0.000 2.368 490 D HA 0.151 4.799 4.640 0.013 0.000 0.218 490 D C 1.145 177.457 176.300 0.020 0.000 1.112 490 D CA 0.018 54.036 54.000 0.030 0.000 0.834 490 D CB -0.167 40.648 40.800 0.025 0.000 0.953 490 D HN 0.459 nan 8.370 nan 0.000 0.505 491 G N 1.551 110.358 108.800 0.013 0.000 2.653 491 G HA2 0.381 4.349 3.960 0.013 0.000 0.265 491 G HA3 0.381 4.349 3.960 0.013 0.000 0.265 491 G C -2.057 172.842 174.900 -0.002 0.000 1.237 491 G CA -0.970 44.130 45.100 0.000 0.000 0.946 491 G HN 0.070 nan 8.290 nan 0.000 0.522 492 P HA 0.245 nan 4.420 nan 0.000 0.276 492 P C -0.153 177.127 177.300 -0.033 0.000 1.253 492 P CA -0.052 63.038 63.100 -0.017 0.000 0.766 492 P CB 1.020 32.706 31.700 -0.024 0.000 0.845 493 V N 1.787 121.693 119.914 -0.014 0.000 2.994 493 V HA 0.519 4.646 4.120 0.013 0.000 0.318 493 V C -0.025 176.070 176.094 0.002 0.000 1.085 493 V CA -1.319 60.962 62.300 -0.033 0.000 0.998 493 V CB 1.714 33.550 31.823 0.022 0.000 1.063 493 V HN 0.262 nan 8.190 nan 0.000 0.447 494 L N 3.037 124.252 121.223 -0.014 0.000 2.260 494 L HA 0.452 4.799 4.340 0.013 0.000 0.289 494 L C -0.451 176.475 176.870 0.093 0.000 1.057 494 L CA -0.244 54.588 54.840 -0.013 0.000 0.811 494 L CB 0.963 42.957 42.059 -0.109 0.000 1.184 494 L HN 0.504 nan 8.230 nan 0.000 0.429 495 L N 6.575 127.825 121.223 0.045 0.000 2.270 495 L HA 0.394 4.741 4.340 0.013 0.000 0.286 495 L C -1.766 175.131 176.870 0.045 0.000 1.059 495 L CA -1.664 53.197 54.840 0.035 0.000 0.839 495 L CB 0.596 42.664 42.059 0.015 0.000 1.221 495 L HN 0.420 nan 8.230 nan 0.000 0.431 496 P HA 0.236 nan 4.420 nan 0.000 0.276 496 P C -0.950 176.509 177.300 0.265 0.000 1.261 496 P CA -0.527 62.738 63.100 0.275 0.000 0.800 496 P CB 1.480 33.398 31.700 0.362 0.000 1.066 497 D N 0.242 120.856 120.400 0.356 0.000 2.388 497 D HA 0.156 4.804 4.640 0.013 0.000 0.254 497 D C -0.008 176.405 176.300 0.189 0.000 1.111 497 D CA -0.245 53.866 54.000 0.185 0.000 0.993 497 D CB 0.308 41.186 40.800 0.131 0.000 1.118 497 D HN 0.251 nan 8.370 nan 0.000 0.502 498 N N 1.708 120.483 118.700 0.125 0.000 2.417 498 N HA 0.002 4.750 4.740 0.013 0.000 0.272 498 N C 0.012 175.626 175.510 0.173 0.000 1.304 498 N CA 0.607 53.732 53.050 0.125 0.000 0.906 498 N CB -0.029 38.518 38.487 0.101 0.000 1.135 498 N HN 0.399 nan 8.380 nan 0.000 0.483 499 H N -0.092 119.021 119.070 0.072 0.000 2.947 499 H HA 0.497 5.060 4.556 0.013 0.000 0.290 499 H C -1.230 174.175 175.328 0.129 0.000 1.430 499 H CA -0.907 55.163 56.048 0.037 0.000 1.189 499 H CB 0.917 30.604 29.762 -0.125 0.000 1.875 499 H HN 0.449 nan 8.280 nan 0.000 0.568 500 Y N -0.442 119.795 120.300 -0.105 0.000 2.534 500 Y HA 0.607 5.164 4.550 0.012 0.000 0.345 500 Y C -1.761 174.002 175.900 -0.229 0.000 1.031 500 Y CA -1.425 56.490 58.100 -0.307 0.000 1.022 500 Y CB 1.553 39.688 38.460 -0.542 0.000 1.292 500 Y HN 0.479 nan 8.280 nan 0.000 0.459 501 L N 3.573 124.722 121.223 -0.123 0.000 2.255 501 L HA 0.386 4.734 4.340 0.013 0.000 0.289 501 L C 0.240 177.019 176.870 -0.153 0.000 1.046 501 L CA -0.759 53.978 54.840 -0.170 0.000 0.816 501 L CB 1.613 43.581 42.059 -0.151 0.000 1.197 501 L HN 0.838 nan 8.230 nan 0.000 0.427 502 S N 2.481 118.115 115.700 -0.109 0.000 2.422 502 S HA 0.302 4.780 4.470 0.013 0.000 0.283 502 S C -0.040 174.466 174.600 -0.157 0.000 1.163 502 S CA -0.379 57.782 58.200 -0.064 0.000 1.054 502 S CB 0.049 63.253 63.200 0.007 0.000 0.967 502 S HN 0.576 nan 8.310 nan 0.000 0.499 503 T N 6.179 120.553 114.554 -0.300 0.000 2.792 503 T HA 0.418 4.776 4.350 0.013 0.000 0.280 503 T C -0.700 173.875 174.700 -0.209 0.000 0.990 503 T CA -0.631 61.266 62.100 -0.338 0.000 0.960 503 T CB 1.373 69.828 68.868 -0.689 0.000 0.939 503 T HN 0.641 nan 8.240 nan 0.000 0.439 504 Q N 1.638 121.428 119.800 -0.017 0.000 2.333 504 Q HA 0.672 5.019 4.340 0.013 0.000 0.267 504 Q C -0.885 175.184 176.000 0.115 0.000 1.012 504 Q CA -0.759 55.099 55.803 0.091 0.000 0.824 504 Q CB 2.096 30.921 28.738 0.146 0.000 1.290 504 Q HN 0.587 nan 8.270 nan 0.000 0.449 505 S N 0.821 116.617 115.700 0.160 0.000 2.548 505 S HA 0.864 5.342 4.470 0.013 0.000 0.286 505 S C -1.330 173.323 174.600 0.089 0.000 1.098 505 S CA -0.796 57.449 58.200 0.075 0.000 0.930 505 S CB 1.906 65.078 63.200 -0.047 0.000 1.070 505 S HN 0.664 nan 8.310 nan 0.000 0.480 506 A N 2.517 125.341 122.820 0.006 0.000 2.381 506 A HA 0.759 5.087 4.320 0.013 0.000 0.299 506 A C -1.246 176.312 177.584 -0.044 0.000 1.049 506 A CA -0.662 51.385 52.037 0.017 0.000 0.715 506 A CB 0.734 19.759 19.000 0.043 0.000 1.222 506 A HN 0.736 nan 8.150 nan 0.000 0.428 507 L N 2.230 123.412 121.223 -0.068 0.000 2.317 507 L HA 0.798 5.146 4.340 0.013 0.000 0.281 507 L C 0.442 177.335 176.870 0.039 0.000 1.024 507 L CA -0.499 54.261 54.840 -0.134 0.000 0.810 507 L CB 1.831 43.594 42.059 -0.494 0.000 1.240 507 L HN 0.910 nan 8.230 nan 0.000 0.427 508 S N 1.362 117.144 115.700 0.136 0.000 2.705 508 S HA 0.716 5.194 4.470 0.013 0.000 0.280 508 S C -1.181 173.491 174.600 0.120 0.000 1.174 508 S CA -1.125 57.186 58.200 0.184 0.000 0.823 508 S CB 2.707 65.952 63.200 0.075 0.000 1.162 508 S HN 0.394 nan 8.310 nan 0.000 0.487 509 K N 0.395 120.814 120.400 0.033 0.000 2.350 509 K HA 0.568 4.896 4.320 0.013 0.000 0.241 509 K C -1.665 175.023 176.600 0.147 0.000 0.994 509 K CA -0.589 55.683 56.287 -0.024 0.000 0.839 509 K CB 1.588 34.009 32.500 -0.133 0.000 1.244 509 K HN 0.780 nan 8.250 nan 0.000 0.443 510 D N 2.155 122.791 120.400 0.394 0.000 2.280 510 D HA 0.219 4.867 4.640 0.013 0.000 0.236 510 D C -1.573 174.768 176.300 0.069 0.000 1.082 510 D CA -2.160 51.910 54.000 0.117 0.000 0.834 510 D CB 1.378 42.154 40.800 -0.040 0.000 1.100 510 D HN 0.065 nan 8.370 nan 0.000 0.486 511 P HA -0.051 nan 4.420 nan 0.000 0.226 511 P C 0.294 177.580 177.300 -0.024 0.000 1.153 511 P CA 0.509 63.613 63.100 0.007 0.000 0.777 511 P CB 0.563 32.264 31.700 0.003 0.000 0.794 512 N N -0.132 118.535 118.700 -0.054 0.000 2.236 512 N HA 0.021 4.769 4.740 0.013 0.000 0.196 512 N C 0.223 175.665 175.510 -0.114 0.000 1.114 512 N CA 0.251 53.260 53.050 -0.068 0.000 0.859 512 N CB 0.340 38.791 38.487 -0.061 0.000 0.982 512 N HN 0.231 nan 8.380 nan 0.000 0.493 513 E N 0.835 120.920 120.200 -0.192 0.000 2.134 513 E HA 0.219 4.577 4.350 0.013 0.000 0.278 513 E C 0.314 176.784 176.600 -0.217 0.000 0.959 513 E CA -0.172 56.034 56.400 -0.323 0.000 0.783 513 E CB 1.066 30.314 29.700 -0.753 0.000 1.095 513 E HN -0.121 nan 8.360 nan 0.000 0.399 514 K N 2.652 122.982 120.400 -0.116 0.000 2.262 514 K HA 0.174 4.502 4.320 0.013 0.000 0.200 514 K C 0.342 176.952 176.600 0.017 0.000 1.049 514 K CA 0.276 56.544 56.287 -0.030 0.000 0.979 514 K CB 0.261 32.749 32.500 -0.020 0.000 0.773 514 K HN 0.331 nan 8.250 nan 0.000 0.474 515 R N 1.532 122.032 120.500 0.000 0.000 2.679 515 R HA 0.017 4.364 4.340 0.013 0.000 0.269 515 R C -0.293 176.138 176.300 0.219 0.000 1.076 515 R CA -0.363 55.786 56.100 0.082 0.000 1.160 515 R CB 0.253 30.590 30.300 0.062 0.000 1.054 515 R HN -0.022 nan 8.270 nan 0.000 0.507 516 D N 2.190 122.751 120.400 0.268 0.000 2.363 516 D HA -0.007 4.640 4.640 0.013 0.000 0.263 516 D C -0.413 176.193 176.300 0.510 0.000 1.258 516 D CA 0.547 54.791 54.000 0.406 0.000 0.907 516 D CB 0.188 41.221 40.800 0.389 0.000 1.107 516 D HN 0.469 nan 8.370 nan 0.000 0.495 517 H N 1.647 120.738 119.070 0.034 0.000 2.931 517 H HA 0.653 5.217 4.556 0.013 0.000 0.331 517 H C -1.351 173.423 175.328 -0.924 0.000 1.273 517 H CA -1.295 54.538 56.048 -0.358 0.000 1.171 517 H CB 1.184 30.838 29.762 -0.180 0.000 1.898 517 H HN 0.377 nan 8.280 nan 0.000 0.562 518 M N 1.920 120.992 119.600 -0.881 0.000 2.255 518 M HA 0.375 4.863 4.480 0.013 0.000 0.275 518 M C -2.186 174.008 176.300 -0.177 0.000 1.050 518 M CA -0.658 54.258 55.300 -0.640 0.000 0.978 518 M CB 1.873 33.984 32.600 -0.815 0.000 1.761 518 M HN 0.372 nan 8.290 nan 0.000 0.479 519 V N 5.302 125.164 119.914 -0.088 0.000 2.394 519 V HA 0.572 4.700 4.120 0.013 0.000 0.282 519 V C -0.777 175.295 176.094 -0.037 0.000 1.031 519 V CA -0.680 61.585 62.300 -0.058 0.000 0.881 519 V CB 1.478 33.285 31.823 -0.027 0.000 0.982 519 V HN 0.761 nan 8.190 nan 0.000 0.451 520 L N 6.253 127.448 121.223 -0.046 0.000 2.365 520 L HA 0.801 5.149 4.340 0.013 0.000 0.273 520 L C -1.097 175.714 176.870 -0.099 0.000 1.000 520 L CA -0.374 54.448 54.840 -0.031 0.000 0.819 520 L CB 1.754 43.885 42.059 0.120 0.000 1.284 520 L HN 0.646 nan 8.230 nan 0.000 0.418 521 L N 3.898 125.048 121.223 -0.122 0.000 2.409 521 L HA 0.631 4.979 4.340 0.013 0.000 0.272 521 L C -1.197 175.542 176.870 -0.218 0.000 0.980 521 L CA -0.028 54.689 54.840 -0.204 0.000 0.826 521 L CB 1.652 43.590 42.059 -0.201 0.000 1.268 521 L HN 0.731 nan 8.230 nan 0.000 0.407 522 E N 4.270 124.295 120.200 -0.292 0.000 2.266 522 E HA 0.423 4.781 4.350 0.013 0.000 0.268 522 E C -1.722 174.663 176.600 -0.358 0.000 0.879 522 E CA -0.575 55.694 56.400 -0.218 0.000 0.762 522 E CB 2.635 32.274 29.700 -0.101 0.000 1.199 522 E HN 0.421 nan 8.360 nan 0.000 0.422 523 F N 1.582 121.523 119.950 -0.014 0.000 2.460 523 F HA 0.335 4.869 4.527 0.010 0.000 0.341 523 F C -0.544 175.233 175.800 -0.038 0.000 1.130 523 F CA -0.877 57.119 58.000 -0.007 0.000 0.962 523 F CB 1.541 40.540 39.000 -0.001 0.000 1.171 523 F HN 0.106 nan 8.300 nan 0.000 0.436 524 V N 2.795 122.803 119.914 0.158 0.000 2.487 524 V HA 0.635 4.763 4.120 0.013 0.000 0.298 524 V C -0.354 175.751 176.094 0.019 0.000 1.028 524 V CA -0.521 61.800 62.300 0.033 0.000 0.860 524 V CB 1.798 33.618 31.823 -0.004 0.000 0.991 524 V HN 0.757 nan 8.190 nan 0.000 0.427 525 T N 2.880 117.393 114.554 -0.068 0.000 2.903 525 T HA 0.799 5.157 4.350 0.013 0.000 0.299 525 T C -0.259 174.271 174.700 -0.282 0.000 1.093 525 T CA -0.459 61.559 62.100 -0.136 0.000 1.002 525 T CB 2.066 70.875 68.868 -0.098 0.000 1.127 525 T HN 0.960 nan 8.240 nan 0.000 0.488 526 A N 1.161 123.713 122.820 -0.446 0.000 2.325 526 A HA 0.996 5.324 4.320 0.013 0.000 0.333 526 A C -0.223 177.038 177.584 -0.537 0.000 1.155 526 A CA -0.511 51.157 52.037 -0.615 0.000 0.814 526 A CB 0.779 19.049 19.000 -1.217 0.000 1.206 526 A HN 1.320 nan 8.150 nan 0.000 0.482 527 A N -0.226 122.191 122.820 -0.673 0.000 2.581 527 A HA 0.822 5.150 4.320 0.013 0.000 0.290 527 A C 0.401 177.543 177.584 -0.737 0.000 1.119 527 A CA -0.006 51.626 52.037 -0.675 0.000 0.670 527 A CB 0.370 18.937 19.000 -0.723 0.000 1.280 527 A HN 2.611 nan 8.150 nan 0.000 0.425 528 G N -1.271 107.318 108.800 -0.352 0.000 2.229 528 G HA2 -0.035 3.933 3.960 0.013 0.000 0.189 528 G HA3 -0.035 3.933 3.960 0.013 0.000 0.189 528 G C 0.013 174.925 174.900 0.020 0.000 1.000 528 G CA 0.228 45.308 45.100 -0.034 0.000 0.663 528 G HN 0.990 nan 8.290 nan 0.000 0.493 529 I N 0.000 120.549 120.570 -0.036 0.000 2.984 529 I HA 0.000 4.178 4.170 0.013 0.000 0.288 529 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 529 I CB 0.000 37.907 38.000 -0.155 0.000 1.214 529 I HN 0.000 nan 8.210 nan 0.000 0.494