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 2jfa_1_A DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYXXX XPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFLSS TLKSLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMK 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.625 174.600 0.042 0.000 1.055 305 S CA 0.000 58.227 58.200 0.046 0.000 1.107 305 S CB 0.000 63.259 63.200 0.098 0.000 0.593 306 L N 3.865 125.107 121.223 0.031 0.000 2.013 306 L HA 0.135 4.476 4.340 0.002 0.000 0.212 306 L C 3.102 179.986 176.870 0.024 0.000 1.073 306 L CA 3.145 57.998 54.840 0.022 0.000 0.753 306 L CB -2.326 39.742 42.059 0.016 0.000 0.890 306 L HN 1.281 nan 8.230 nan 0.000 0.432 307 A N -0.815 122.029 122.820 0.039 0.000 1.940 307 A HA -0.080 4.241 4.320 0.002 0.000 0.219 307 A C 2.271 179.856 177.584 0.003 0.000 1.176 307 A CA 1.801 53.850 52.037 0.020 0.000 0.631 307 A CB -0.597 18.418 19.000 0.026 0.000 0.814 307 A HN 0.709 nan 8.150 nan 0.000 0.446 308 L N 0.376 121.609 121.223 0.018 0.000 2.599 308 L HA -0.016 4.325 4.340 0.002 0.000 0.230 308 L C 2.187 179.058 176.870 0.001 0.000 1.141 308 L CA 0.941 55.783 54.840 0.004 0.000 0.877 308 L CB -0.139 41.932 42.059 0.020 0.000 1.009 308 L HN 0.560 nan 8.230 nan 0.000 0.447 309 S N -1.151 114.551 115.700 0.003 0.000 2.535 309 S HA 0.191 4.662 4.470 0.002 0.000 0.214 309 S C 0.728 175.321 174.600 -0.012 0.000 0.980 309 S CA -0.404 57.794 58.200 -0.003 0.000 0.907 309 S CB -0.108 63.093 63.200 0.002 0.000 0.790 309 S HN 0.187 nan 8.310 nan 0.000 0.510 310 L N 3.525 124.739 121.223 -0.016 0.000 2.416 310 L HA 0.273 4.614 4.340 0.002 0.000 0.272 310 L C 1.099 177.945 176.870 -0.039 0.000 1.161 310 L CA -0.440 54.385 54.840 -0.024 0.000 0.845 310 L CB 0.685 42.730 42.059 -0.023 0.000 1.119 310 L HN 0.317 nan 8.230 nan 0.000 0.464 311 T N -0.368 114.156 114.554 -0.050 0.000 2.828 311 T HA 0.284 4.635 4.350 0.002 0.000 0.290 311 T C 1.244 175.882 174.700 -0.103 0.000 1.019 311 T CA -0.165 61.885 62.100 -0.084 0.000 1.031 311 T CB 1.426 70.240 68.868 -0.090 0.000 1.001 311 T HN 0.653 nan 8.240 nan 0.000 0.531 312 A N 1.263 123.975 122.820 -0.181 0.000 1.873 312 A HA -0.149 4.172 4.320 0.002 0.000 0.218 312 A C 2.058 179.582 177.584 -0.100 0.000 1.193 312 A CA 2.029 53.959 52.037 -0.179 0.000 0.629 312 A CB -1.238 17.527 19.000 -0.391 0.000 0.826 312 A HN 0.919 nan 8.150 nan 0.000 0.447 313 D N -0.597 119.737 120.400 -0.111 0.000 2.123 313 D HA -0.172 4.469 4.640 0.002 0.000 0.196 313 D C 2.196 178.487 176.300 -0.015 0.000 0.992 313 D CA 1.644 55.631 54.000 -0.020 0.000 0.833 313 D CB -0.436 40.361 40.800 -0.005 0.000 0.954 313 D HN 0.668 nan 8.370 nan 0.000 0.455 314 Q N -0.624 119.159 119.800 -0.030 0.000 2.079 314 Q HA -0.129 4.212 4.340 0.002 0.000 0.200 314 Q C 2.106 178.097 176.000 -0.016 0.000 0.974 314 Q CA 1.033 56.825 55.803 -0.018 0.000 0.840 314 Q CB -0.125 28.600 28.738 -0.022 0.000 0.898 314 Q HN 0.184 nan 8.270 nan 0.000 0.430 315 M N 0.143 119.728 119.600 -0.024 0.000 2.080 315 M HA -0.153 4.328 4.480 0.002 0.000 0.260 315 M C 1.910 178.203 176.300 -0.012 0.000 1.068 315 M CA 1.495 56.782 55.300 -0.021 0.000 1.109 315 M CB -0.329 32.255 32.600 -0.027 0.000 1.342 315 M HN 0.012 nan 8.290 nan 0.000 0.405 316 V N -0.561 119.350 119.914 -0.005 0.000 2.295 316 V HA -0.258 3.863 4.120 0.002 0.000 0.246 316 V C 2.390 178.489 176.094 0.009 0.000 1.049 316 V CA 2.071 64.374 62.300 0.004 0.000 1.024 316 V CB -0.960 30.875 31.823 0.019 0.000 0.648 316 V HN 0.562 nan 8.190 nan 0.000 0.447 317 S N -0.044 115.662 115.700 0.011 0.000 2.359 317 S HA -0.240 4.231 4.470 0.002 0.000 0.224 317 S C 2.225 176.835 174.600 0.015 0.000 1.035 317 S CA 1.602 59.811 58.200 0.015 0.000 1.018 317 S CB -0.569 62.639 63.200 0.013 0.000 0.876 317 S HN 0.669 nan 8.310 nan 0.000 0.448 318 A N 1.437 124.261 122.820 0.007 0.000 1.883 318 A HA -0.096 4.225 4.320 0.002 0.000 0.217 318 A C 2.146 179.738 177.584 0.013 0.000 1.186 318 A CA 1.468 53.508 52.037 0.004 0.000 0.624 318 A CB -0.863 18.131 19.000 -0.009 0.000 0.822 318 A HN 0.473 nan 8.150 nan 0.000 0.444 319 L N -0.849 120.381 121.223 0.012 0.000 2.056 319 L HA -0.161 4.180 4.340 0.002 0.000 0.207 319 L C 2.615 179.521 176.870 0.060 0.000 1.078 319 L CA 0.959 55.819 54.840 0.034 0.000 0.749 319 L CB -0.560 41.504 42.059 0.009 0.000 0.901 319 L HN 0.379 nan 8.230 nan 0.000 0.433 320 L N -0.375 120.871 121.223 0.038 0.000 2.046 320 L HA -0.231 4.110 4.340 0.002 0.000 0.208 320 L C 2.128 179.036 176.870 0.063 0.000 1.077 320 L CA 1.208 56.076 54.840 0.046 0.000 0.747 320 L CB -0.552 41.529 42.059 0.036 0.000 0.896 320 L HN 0.254 nan 8.230 nan 0.000 0.432 321 D N 0.090 120.523 120.400 0.056 0.000 2.218 321 D HA -0.124 4.517 4.640 0.002 0.000 0.204 321 D C 2.103 178.452 176.300 0.082 0.000 0.976 321 D CA 1.206 55.240 54.000 0.058 0.000 0.853 321 D CB -0.002 40.823 40.800 0.041 0.000 0.939 321 D HN 0.288 nan 8.370 nan 0.000 0.481 322 A N 0.587 123.471 122.820 0.106 0.000 2.168 322 A HA -0.084 4.237 4.320 0.002 0.000 0.215 322 A C 1.012 178.771 177.584 0.291 0.000 1.152 322 A CA 0.415 52.553 52.037 0.169 0.000 0.716 322 A CB -0.117 18.963 19.000 0.132 0.000 0.794 322 A HN -0.017 nan 8.150 nan 0.000 0.465 323 E N 1.324 121.645 120.200 0.201 0.000 2.452 323 E HA 0.125 4.476 4.350 0.002 0.000 0.261 323 E C -2.124 174.533 176.600 0.096 0.000 0.987 323 E CA -1.145 55.335 56.400 0.134 0.000 0.926 323 E CB 0.292 30.039 29.700 0.078 0.000 0.934 323 E HN 0.361 nan 8.360 nan 0.000 0.452 324 P HA 0.242 nan 4.420 nan 0.000 0.276 324 P C -2.422 174.848 177.300 -0.049 0.000 1.252 324 P CA -1.259 61.844 63.100 0.005 0.000 0.802 324 P CB -0.365 31.329 31.700 -0.008 0.000 1.035 325 P HA 0.174 nan 4.420 nan 0.000 0.272 325 P C -0.127 177.129 177.300 -0.073 0.000 1.223 325 P CA 0.092 63.120 63.100 -0.120 0.000 0.784 325 P CB 0.472 32.033 31.700 -0.232 0.000 0.923 326 I N 2.961 123.532 120.570 0.002 0.000 2.337 326 I HA 0.187 4.358 4.170 0.002 0.000 0.291 326 I C 0.835 176.991 176.117 0.063 0.000 1.046 326 I CA -0.329 60.984 61.300 0.021 0.000 1.324 326 I CB 0.055 38.071 38.000 0.026 0.000 1.409 326 I HN 0.221 nan 8.210 nan 0.000 0.494 327 L N 6.671 127.923 121.223 0.047 0.000 2.357 327 L HA 0.346 4.687 4.340 0.002 0.000 0.273 327 L C -0.566 176.359 176.870 0.092 0.000 1.080 327 L CA -0.718 54.195 54.840 0.122 0.000 0.803 327 L CB 0.884 43.017 42.059 0.122 0.000 1.174 327 L HN 0.347 nan 8.230 nan 0.000 0.443 328 Y N 0.577 120.905 120.300 0.047 0.000 2.352 328 Y HA 0.214 4.764 4.550 0.002 0.000 0.326 328 Y C 0.785 176.720 175.900 0.058 0.000 1.166 328 Y CA 0.025 58.154 58.100 0.048 0.000 1.182 328 Y CB 1.897 40.378 38.460 0.036 0.000 1.216 328 Y HN 0.533 nan 8.280 nan 0.000 0.474 329 S N 0.894 116.685 115.700 0.152 0.000 2.634 329 S HA 0.094 4.565 4.470 0.002 0.000 0.261 329 S C 0.837 175.518 174.600 0.134 0.000 1.271 329 S CA -0.497 57.777 58.200 0.123 0.000 0.985 329 S CB 0.505 63.764 63.200 0.098 0.000 0.968 329 S HN 0.749 nan 8.310 nan 0.000 0.568 330 E N 0.155 120.414 120.200 0.099 0.000 2.479 330 E HA 0.101 4.452 4.350 0.002 0.000 0.193 330 E C 1.122 177.765 176.600 0.071 0.000 1.049 330 E CA 0.280 56.729 56.400 0.081 0.000 0.870 330 E CB -0.910 28.826 29.700 0.061 0.000 0.944 330 E HN 0.697 nan 8.360 nan 0.000 0.492 337 F N 1.226 121.170 119.950 -0.010 0.000 2.375 337 F HA 0.732 5.260 4.527 0.001 0.000 0.317 337 F C 1.551 177.340 175.800 -0.019 0.000 1.124 337 F CA 0.231 58.221 58.000 -0.016 0.000 1.050 337 F CB 1.517 40.504 39.000 -0.021 0.000 1.314 337 F HN 0.416 nan 8.300 nan 0.000 0.511 338 S N -0.971 114.879 115.700 0.251 0.000 2.752 338 S HA 0.294 4.765 4.470 0.002 0.000 0.284 338 S C 0.458 175.092 174.600 0.056 0.000 1.189 338 S CA -0.449 57.816 58.200 0.109 0.000 0.835 338 S CB 1.189 64.429 63.200 0.067 0.000 1.192 338 S HN 0.671 nan 8.310 nan 0.000 0.506 339 E N 0.344 120.553 120.200 0.014 0.000 2.072 339 E HA -0.026 4.325 4.350 0.002 0.000 0.191 339 E C 2.015 178.607 176.600 -0.013 0.000 0.985 339 E CA 1.445 57.834 56.400 -0.017 0.000 0.801 339 E CB -0.562 29.128 29.700 -0.017 0.000 0.750 339 E HN 0.706 nan 8.360 nan 0.000 0.452 340 A N 0.777 123.601 122.820 0.006 0.000 1.855 340 A HA -0.185 4.136 4.320 0.002 0.000 0.215 340 A C 2.395 179.992 177.584 0.022 0.000 1.191 340 A CA 2.091 54.131 52.037 0.006 0.000 0.613 340 A CB -0.940 18.065 19.000 0.008 0.000 0.829 340 A HN 0.445 nan 8.150 nan 0.000 0.442 341 S N -0.670 115.066 115.700 0.059 0.000 2.368 341 S HA -0.184 4.287 4.470 0.002 0.000 0.224 341 S C 2.153 176.823 174.600 0.117 0.000 1.029 341 S CA 1.695 59.952 58.200 0.095 0.000 0.988 341 S CB -0.561 62.717 63.200 0.131 0.000 0.838 341 S HN 0.509 nan 8.310 nan 0.000 0.462 342 M N 0.132 119.795 119.600 0.105 0.000 2.086 342 M HA -0.043 4.438 4.480 0.002 0.000 0.261 342 M C 2.079 178.318 176.300 -0.102 0.000 1.067 342 M CA 1.598 56.854 55.300 -0.073 0.000 1.116 342 M CB -0.229 32.151 32.600 -0.367 0.000 1.348 342 M HN 0.287 nan 8.290 nan 0.000 0.407 343 M N 0.015 119.570 119.600 -0.075 0.000 2.159 343 M HA -0.070 4.411 4.480 0.002 0.000 0.263 343 M C 2.264 178.542 176.300 -0.038 0.000 1.063 343 M CA 1.654 56.914 55.300 -0.065 0.000 1.110 343 M CB -2.098 30.470 32.600 -0.053 0.000 1.374 343 M HN 0.448 nan 8.290 nan 0.000 0.411 344 G N 0.232 109.024 108.800 -0.013 0.000 2.459 344 G HA2 -0.203 3.758 3.960 0.002 0.000 0.217 344 G HA3 -0.203 3.758 3.960 0.002 0.000 0.217 344 G C 1.693 176.597 174.900 0.007 0.000 1.183 344 G CA 0.692 45.794 45.100 0.003 0.000 0.776 344 G HN 0.416 nan 8.290 nan 0.000 0.552 345 L N -0.111 121.121 121.223 0.016 0.000 2.017 345 L HA 0.002 4.343 4.340 0.002 0.000 0.208 345 L C 2.962 179.821 176.870 -0.017 0.000 1.073 345 L CA 0.627 55.480 54.840 0.022 0.000 0.745 345 L CB -0.414 41.683 42.059 0.064 0.000 0.894 345 L HN 0.194 nan 8.230 nan 0.000 0.432 346 L N -0.990 120.183 121.223 -0.083 0.000 2.131 346 L HA -0.185 4.156 4.340 0.002 0.000 0.210 346 L C 2.572 179.432 176.870 -0.018 0.000 1.092 346 L CA 1.262 56.033 54.840 -0.115 0.000 0.759 346 L CB -0.846 41.073 42.059 -0.232 0.000 0.903 346 L HN 0.272 nan 8.230 nan 0.000 0.435 347 T N -0.675 113.874 114.554 -0.008 0.000 2.737 347 T HA -0.180 4.171 4.350 0.002 0.000 0.265 347 T C 1.818 176.532 174.700 0.023 0.000 1.038 347 T CA 1.464 63.574 62.100 0.016 0.000 1.144 347 T CB -0.356 68.513 68.868 0.002 0.000 0.866 347 T HN 0.383 nan 8.240 nan 0.000 0.434 348 N N 1.032 119.744 118.700 0.019 0.000 2.094 348 N HA -0.148 4.593 4.740 0.002 0.000 0.191 348 N C 2.007 177.545 175.510 0.047 0.000 1.023 348 N CA 1.277 54.343 53.050 0.028 0.000 0.857 348 N CB -0.269 38.238 38.487 0.032 0.000 1.013 348 N HN 0.247 nan 8.380 nan 0.000 0.426 349 L N 1.322 122.580 121.223 0.058 0.000 2.023 349 L HA 0.057 4.398 4.340 0.002 0.000 0.205 349 L C 2.584 179.516 176.870 0.102 0.000 1.073 349 L CA 1.890 56.782 54.840 0.086 0.000 0.745 349 L CB -1.104 41.010 42.059 0.091 0.000 0.900 349 L HN 0.217 nan 8.230 nan 0.000 0.435 350 A N -0.535 122.351 122.820 0.109 0.000 1.892 350 A HA -0.281 4.040 4.320 0.002 0.000 0.218 350 A C 2.013 179.650 177.584 0.088 0.000 1.188 350 A CA 2.222 54.345 52.037 0.144 0.000 0.631 350 A CB -1.018 18.096 19.000 0.189 0.000 0.822 350 A HN 0.557 nan 8.150 nan 0.000 0.447 351 D N -0.795 119.626 120.400 0.036 0.000 2.117 351 D HA -0.108 4.533 4.640 0.002 0.000 0.197 351 D C 2.201 178.496 176.300 -0.008 0.000 0.987 351 D CA 1.236 55.224 54.000 -0.019 0.000 0.829 351 D CB -0.341 40.439 40.800 -0.032 0.000 0.961 351 D HN 0.467 nan 8.370 nan 0.000 0.460 352 R N 0.550 121.068 120.500 0.030 0.000 2.115 352 R HA -0.029 4.312 4.340 0.002 0.000 0.230 352 R C 2.164 178.519 176.300 0.091 0.000 1.111 352 R CA 0.806 56.930 56.100 0.040 0.000 0.976 352 R CB -0.017 30.335 30.300 0.087 0.000 0.870 352 R HN 0.314 nan 8.270 nan 0.000 0.445 353 E N 0.463 120.742 120.200 0.131 0.000 2.150 353 E HA -0.190 4.161 4.350 0.002 0.000 0.193 353 E C 1.852 178.529 176.600 0.129 0.000 0.985 353 E CA 0.747 57.251 56.400 0.173 0.000 0.814 353 E CB -0.048 29.741 29.700 0.147 0.000 0.752 353 E HN 0.115 nan 8.360 nan 0.000 0.466 354 L N 0.847 122.112 121.223 0.069 0.000 2.046 354 L HA -0.161 4.180 4.340 0.002 0.000 0.208 354 L C 2.205 179.077 176.870 0.003 0.000 1.077 354 L CA 1.318 56.178 54.840 0.032 0.000 0.747 354 L CB -0.317 41.697 42.059 -0.076 0.000 0.896 354 L HN -0.077 nan 8.230 nan 0.000 0.432 355 V N -0.318 119.556 119.914 -0.066 0.000 2.332 355 V HA -0.329 3.792 4.120 0.002 0.000 0.248 355 V C 2.535 178.556 176.094 -0.121 0.000 1.055 355 V CA 2.023 64.240 62.300 -0.138 0.000 1.038 355 V CB -1.027 30.648 31.823 -0.246 0.000 0.651 355 V HN 0.576 nan 8.190 nan 0.000 0.450 356 H N -1.423 117.687 119.070 0.065 0.000 2.470 356 H HA 0.048 4.605 4.556 0.002 0.000 0.289 356 H C 2.156 177.564 175.328 0.133 0.000 1.033 356 H CA 1.476 57.576 56.048 0.087 0.000 1.331 356 H CB -0.064 29.741 29.762 0.072 0.000 1.414 356 H HN 0.394 nan 8.280 nan 0.000 0.545 357 M N 0.573 120.310 119.600 0.228 0.000 2.159 357 M HA -0.120 4.361 4.480 0.002 0.000 0.263 357 M C 1.881 178.383 176.300 0.336 0.000 1.063 357 M CA 1.330 56.795 55.300 0.275 0.000 1.110 357 M CB -0.069 32.645 32.600 0.191 0.000 1.374 357 M HN 0.094 nan 8.290 nan 0.000 0.411 358 I N 0.885 121.564 120.570 0.183 0.000 2.179 358 I HA -0.353 3.818 4.170 0.002 0.000 0.242 358 I C 1.901 178.078 176.117 0.100 0.000 1.088 358 I CA 1.204 62.573 61.300 0.116 0.000 1.357 358 I CB -0.764 37.279 38.000 0.072 0.000 1.051 358 I HN 0.369 nan 8.210 nan 0.000 0.409 359 N N 0.115 118.894 118.700 0.131 0.000 2.166 359 N HA -0.247 4.494 4.740 0.002 0.000 0.186 359 N C 1.468 177.055 175.510 0.129 0.000 1.019 359 N CA 1.373 54.496 53.050 0.121 0.000 0.856 359 N CB -0.602 37.974 38.487 0.148 0.000 0.993 359 N HN 0.567 nan 8.380 nan 0.000 0.426 360 W N 2.130 123.430 121.300 -0.000 0.000 2.358 360 W HA -0.044 4.617 4.660 0.001 0.000 0.303 360 W C 2.247 178.696 176.519 -0.118 0.000 1.208 360 W CA 2.029 59.352 57.345 -0.036 0.000 1.274 360 W CB -0.401 29.045 29.460 -0.024 0.000 1.138 360 W HN 0.056 nan 8.180 nan 0.000 0.515 361 A N 1.122 123.644 122.820 -0.497 0.000 1.908 361 A HA -0.253 4.068 4.320 0.002 0.000 0.218 361 A C 1.974 179.071 177.584 -0.811 0.000 1.181 361 A CA 2.110 53.459 52.037 -1.147 0.000 0.627 361 A CB -0.834 17.509 19.000 -1.096 0.000 0.818 361 A HN 0.429 nan 8.150 nan 0.000 0.445 362 K N -0.722 119.502 120.400 -0.293 0.000 2.280 362 K HA -0.097 4.224 4.320 0.002 0.000 0.202 362 K C 1.740 178.297 176.600 -0.072 0.000 1.047 362 K CA 1.180 57.463 56.287 -0.006 0.000 0.942 362 K CB -0.116 32.418 32.500 0.056 0.000 0.739 362 K HN 0.457 nan 8.250 nan 0.000 0.457 363 R N 0.453 120.828 120.500 -0.208 0.000 2.334 363 R HA 0.104 4.445 4.340 0.002 0.000 0.216 363 R C 0.074 176.232 176.300 -0.237 0.000 0.905 363 R CA -0.063 55.939 56.100 -0.162 0.000 1.064 363 R CB 0.464 30.702 30.300 -0.103 0.000 1.046 363 R HN -0.107 nan 8.270 nan 0.000 0.508 364 V N 4.116 123.785 119.914 -0.408 0.000 2.470 364 V HA 0.110 4.231 4.120 0.002 0.000 0.276 364 V C -2.072 173.949 176.094 -0.122 0.000 1.040 364 V CA -1.692 60.395 62.300 -0.355 0.000 1.008 364 V CB 0.902 32.371 31.823 -0.589 0.000 0.990 364 V HN -0.029 nan 8.190 nan 0.000 0.477 365 P HA 0.196 nan 4.420 nan 0.000 0.262 365 P C 1.004 178.317 177.300 0.020 0.000 1.182 365 P CA 1.519 64.609 63.100 -0.015 0.000 0.761 365 P CB 0.558 32.244 31.700 -0.023 0.000 0.795 366 G N 2.584 111.431 108.800 0.078 0.000 2.308 366 G HA2 -0.372 3.589 3.960 0.002 0.000 0.221 366 G HA3 -0.372 3.589 3.960 0.002 0.000 0.221 366 G C 0.939 175.944 174.900 0.175 0.000 1.032 366 G CA 0.190 45.380 45.100 0.150 0.000 0.623 366 G HN 0.480 nan 8.290 nan 0.000 0.506 367 F N 2.481 122.421 119.950 -0.016 0.000 2.069 367 F HA -0.045 4.483 4.527 0.001 0.000 0.298 367 F C 2.796 178.590 175.800 -0.010 0.000 1.113 367 F CA 3.323 61.306 58.000 -0.029 0.000 1.214 367 F CB -0.309 38.623 39.000 -0.115 0.000 0.978 367 F HN 0.537 nan 8.300 nan 0.000 0.474 368 V N -2.505 117.428 119.914 0.032 0.000 3.141 368 V HA -0.105 4.016 4.120 0.002 0.000 0.265 368 V C 1.503 177.535 176.094 -0.104 0.000 1.126 368 V CA 1.645 63.906 62.300 -0.064 0.000 1.141 368 V CB -0.929 30.910 31.823 0.026 0.000 0.743 368 V HN 0.201 nan 8.190 nan 0.000 0.492 369 D N 1.101 121.456 120.400 -0.076 0.000 2.310 369 D HA 0.079 4.720 4.640 0.002 0.000 0.212 369 D C 0.981 177.163 176.300 -0.198 0.000 0.965 369 D CA 0.712 54.629 54.000 -0.138 0.000 0.879 369 D CB -0.092 40.605 40.800 -0.171 0.000 0.921 369 D HN 0.470 nan 8.370 nan 0.000 0.510 370 L N 0.718 121.815 121.223 -0.210 0.000 2.468 370 L HA 0.162 4.503 4.340 0.002 0.000 0.254 370 L C 1.280 178.011 176.870 -0.233 0.000 1.171 370 L CA -0.645 54.053 54.840 -0.236 0.000 0.809 370 L CB 0.388 42.276 42.059 -0.285 0.000 1.155 370 L HN -0.068 nan 8.230 nan 0.000 0.473 371 T N -1.535 112.891 114.554 -0.213 0.000 2.856 371 T HA 0.075 4.426 4.350 0.002 0.000 0.306 371 T C 0.903 175.520 174.700 -0.139 0.000 1.062 371 T CA -0.581 61.424 62.100 -0.159 0.000 1.083 371 T CB 0.832 69.613 68.868 -0.145 0.000 0.984 371 T HN 0.471 nan 8.240 nan 0.000 0.542 372 L N 0.743 121.918 121.223 -0.079 0.000 2.046 372 L HA -0.019 4.322 4.340 0.002 0.000 0.208 372 L C 2.555 179.424 176.870 -0.001 0.000 1.077 372 L CA 2.188 57.000 54.840 -0.046 0.000 0.747 372 L CB -1.333 40.716 42.059 -0.016 0.000 0.896 372 L HN 1.010 nan 8.230 nan 0.000 0.432 373 H N -0.951 118.074 119.070 -0.074 0.000 2.352 373 H HA -0.174 4.383 4.556 0.002 0.000 0.299 373 H C 1.636 176.951 175.328 -0.022 0.000 1.097 373 H CA 2.220 58.241 56.048 -0.044 0.000 1.311 373 H CB 0.112 29.830 29.762 -0.073 0.000 1.377 373 H HN 0.418 nan 8.280 nan 0.000 0.504 374 D N -0.190 120.232 120.400 0.038 0.000 2.234 374 D HA -0.097 4.544 4.640 0.002 0.000 0.205 374 D C 2.109 178.443 176.300 0.058 0.000 0.962 374 D CA 0.656 54.654 54.000 -0.003 0.000 0.855 374 D CB -0.134 40.444 40.800 -0.370 0.000 0.951 374 D HN 0.583 nan 8.370 nan 0.000 0.500 375 Q N 0.371 120.106 119.800 -0.108 0.000 2.050 375 Q HA -0.092 4.249 4.340 0.002 0.000 0.202 375 Q C 2.384 178.498 176.000 0.191 0.000 0.980 375 Q CA 0.873 56.568 55.803 -0.180 0.000 0.840 375 Q CB 0.033 28.552 28.738 -0.366 0.000 0.898 375 Q HN 0.105 nan 8.270 nan 0.000 0.424 376 V N 0.297 120.276 119.914 0.109 0.000 2.255 376 V HA -0.324 3.797 4.120 0.002 0.000 0.247 376 V C 2.146 178.337 176.094 0.161 0.000 1.051 376 V CA 2.421 64.788 62.300 0.112 0.000 1.018 376 V CB -0.698 31.130 31.823 0.009 0.000 0.641 376 V HN 0.452 nan 8.190 nan 0.000 0.445 377 H N -0.281 118.825 119.070 0.061 0.000 2.352 377 H HA -0.138 4.419 4.556 0.001 0.000 0.299 377 H C 2.075 177.528 175.328 0.208 0.000 1.097 377 H CA 1.989 58.113 56.048 0.127 0.000 1.311 377 H CB -0.229 29.653 29.762 0.200 0.000 1.377 377 H HN 0.313 nan 8.280 nan 0.000 0.504 378 L N -0.374 121.033 121.223 0.308 0.000 2.012 378 L HA -0.210 4.131 4.340 0.002 0.000 0.210 378 L C 2.527 179.520 176.870 0.205 0.000 1.073 378 L CA 1.339 56.337 54.840 0.264 0.000 0.748 378 L CB -0.479 41.842 42.059 0.436 0.000 0.891 378 L HN 0.334 nan 8.230 nan 0.000 0.431 379 L N -0.588 120.792 121.223 0.261 0.000 2.093 379 L HA -0.205 4.136 4.340 0.002 0.000 0.208 379 L C 2.577 179.615 176.870 0.280 0.000 1.085 379 L CA 1.076 56.065 54.840 0.249 0.000 0.755 379 L CB -0.364 41.832 42.059 0.229 0.000 0.904 379 L HN 0.294 nan 8.230 nan 0.000 0.435 380 E N -0.600 119.718 120.200 0.196 0.000 2.110 380 E HA -0.244 4.107 4.350 0.002 0.000 0.193 380 E C 2.264 178.999 176.600 0.224 0.000 0.988 380 E CA 1.576 58.109 56.400 0.223 0.000 0.804 380 E CB 0.027 29.779 29.700 0.087 0.000 0.745 380 E HN 0.540 nan 8.360 nan 0.000 0.458 381 C N -0.370 118.936 119.300 0.010 0.000 2.467 381 C HA 0.145 4.606 4.460 0.002 0.000 0.279 381 C C 2.500 177.469 174.990 -0.036 0.000 1.347 381 C CA 0.760 59.740 59.018 -0.063 0.000 1.748 381 C CB -0.369 27.259 27.740 -0.186 0.000 1.977 381 C HN 0.532 nan 8.230 nan 0.000 0.501 382 A N 0.400 123.247 122.820 0.045 0.000 2.252 382 A HA 0.074 4.395 4.320 0.002 0.000 0.213 382 A C 1.925 179.513 177.584 0.007 0.000 1.188 382 A CA 0.249 52.299 52.037 0.023 0.000 0.863 382 A CB -0.595 18.462 19.000 0.096 0.000 0.893 382 A HN 0.827 nan 8.150 nan 0.000 0.495 383 W N -0.425 120.895 121.300 0.034 0.000 2.338 383 W HA -0.175 4.486 4.660 0.001 0.000 0.304 383 W C 1.199 177.735 176.519 0.027 0.000 1.212 383 W CA 1.223 58.591 57.345 0.039 0.000 1.264 383 W CB -1.129 28.356 29.460 0.042 0.000 1.142 383 W HN 0.278 nan 8.180 nan 0.000 0.512 384 L N 1.865 122.503 121.223 -0.976 0.000 2.109 384 L HA -0.088 4.253 4.340 0.002 0.000 0.207 384 L C 2.590 179.269 176.870 -0.318 0.000 1.086 384 L CA 2.017 56.379 54.840 -0.796 0.000 0.760 384 L CB -0.938 40.462 42.059 -1.097 0.000 0.910 384 L HN -0.024 nan 8.230 nan 0.000 0.437 385 E N -0.415 119.633 120.200 -0.253 0.000 2.085 385 E HA -0.257 4.094 4.350 0.002 0.000 0.194 385 E C 2.236 178.803 176.600 -0.054 0.000 0.994 385 E CA 1.799 58.128 56.400 -0.119 0.000 0.801 385 E CB -0.245 29.407 29.700 -0.080 0.000 0.743 385 E HN 0.544 nan 8.360 nan 0.000 0.453 386 I N 0.904 121.452 120.570 -0.037 0.000 2.315 386 I HA -0.255 3.916 4.170 0.002 0.000 0.248 386 I C 2.304 178.410 176.117 -0.018 0.000 1.117 386 I CA 0.791 62.069 61.300 -0.038 0.000 1.404 386 I CB -0.110 37.867 38.000 -0.040 0.000 1.071 386 I HN 0.100 nan 8.210 nan 0.000 0.419 387 L N -0.371 120.866 121.223 0.023 0.000 2.046 387 L HA -0.242 4.099 4.340 0.002 0.000 0.208 387 L C 2.615 179.506 176.870 0.036 0.000 1.077 387 L CA 1.564 56.440 54.840 0.060 0.000 0.747 387 L CB -0.403 41.732 42.059 0.128 0.000 0.896 387 L HN 0.289 nan 8.230 nan 0.000 0.432 388 M N -0.908 118.693 119.600 0.002 0.000 2.175 388 M HA -0.222 4.259 4.480 0.002 0.000 0.264 388 M C 2.335 178.661 176.300 0.043 0.000 1.063 388 M CA 1.668 56.962 55.300 -0.010 0.000 1.119 388 M CB -0.173 32.399 32.600 -0.047 0.000 1.377 388 M HN 0.225 nan 8.290 nan 0.000 0.415 389 I N 0.016 120.647 120.570 0.101 0.000 2.394 389 I HA -0.162 4.009 4.170 0.002 0.000 0.251 389 I C 2.190 178.534 176.117 0.379 0.000 1.136 389 I CA 1.199 62.655 61.300 0.260 0.000 1.425 389 I CB -0.318 37.841 38.000 0.264 0.000 1.079 389 I HN 0.287 nan 8.210 nan 0.000 0.425 390 G N 1.054 110.011 108.800 0.262 0.000 2.421 390 G HA2 -0.301 3.660 3.960 0.002 0.000 0.216 390 G HA3 -0.301 3.660 3.960 0.002 0.000 0.216 390 G C 1.549 176.519 174.900 0.117 0.000 1.171 390 G CA 0.857 46.111 45.100 0.255 0.000 0.775 390 G HN 0.372 nan 8.290 nan 0.000 0.543 391 L N 0.827 122.058 121.223 0.013 0.000 1.990 391 L HA -0.073 4.268 4.340 0.002 0.000 0.213 391 L C 2.901 179.689 176.870 -0.137 0.000 1.072 391 L CA 1.715 56.463 54.840 -0.153 0.000 0.755 391 L CB -0.752 41.133 42.059 -0.290 0.000 0.889 391 L HN 0.081 nan 8.230 nan 0.000 0.432 392 V N -0.477 119.414 119.914 -0.038 0.000 2.407 392 V HA -0.312 3.809 4.120 0.002 0.000 0.248 392 V C 2.176 178.350 176.094 0.134 0.000 1.055 392 V CA 2.105 64.409 62.300 0.006 0.000 1.049 392 V CB -0.870 30.978 31.823 0.042 0.000 0.662 392 V HN 0.790 nan 8.190 nan 0.000 0.455 393 W N 2.497 123.779 121.300 -0.029 0.000 2.381 393 W HA -0.202 4.459 4.660 0.001 0.000 0.301 393 W C 2.488 178.859 176.519 -0.248 0.000 1.205 393 W CA 1.885 59.082 57.345 -0.246 0.000 1.285 393 W CB -0.158 28.744 29.460 -0.931 0.000 1.133 393 W HN 0.312 nan 8.180 nan 0.000 0.521 394 R N 0.174 120.469 120.500 -0.343 0.000 2.276 394 R HA 0.064 4.405 4.340 0.002 0.000 0.203 394 R C 1.696 177.830 176.300 -0.277 0.000 1.017 394 R CA 1.292 57.139 56.100 -0.422 0.000 1.010 394 R CB -0.746 29.427 30.300 -0.211 0.000 0.900 394 R HN -0.097 nan 8.270 nan 0.000 0.469 395 S N 0.959 116.525 115.700 -0.224 0.000 2.562 395 S HA 0.116 4.587 4.470 0.002 0.000 0.221 395 S C 1.634 176.160 174.600 -0.124 0.000 0.975 395 S CA 0.267 58.381 58.200 -0.144 0.000 0.918 395 S CB -0.029 63.053 63.200 -0.198 0.000 0.772 395 S HN 0.255 nan 8.310 nan 0.000 0.531 396 M N 1.265 120.732 119.600 -0.221 0.000 2.106 396 M HA -0.163 4.318 4.480 0.002 0.000 0.259 396 M C 1.145 177.311 176.300 -0.224 0.000 1.068 396 M CA 1.535 56.712 55.300 -0.205 0.000 1.100 396 M CB -0.351 32.063 32.600 -0.310 0.000 1.351 396 M HN 0.271 nan 8.290 nan 0.000 0.404 397 E N -0.886 119.120 120.200 -0.322 0.000 2.359 397 E HA 0.003 4.354 4.350 0.002 0.000 0.187 397 E C -0.358 175.843 176.600 -0.666 0.000 1.081 397 E CA 0.116 56.256 56.400 -0.434 0.000 0.929 397 E CB -0.010 29.405 29.700 -0.474 0.000 1.086 397 E HN 0.487 nan 8.360 nan 0.000 0.462 398 H N 0.461 119.449 119.070 -0.136 0.000 2.379 398 H HA 0.202 4.759 4.556 0.002 0.000 0.229 398 H C -2.524 172.752 175.328 -0.087 0.000 1.423 398 H CA -2.213 53.774 56.048 -0.103 0.000 1.375 398 H CB 0.292 29.988 29.762 -0.110 0.000 1.592 398 H HN 0.075 nan 8.280 nan 0.000 0.507 399 P HA -0.028 nan 4.420 nan 0.000 0.263 399 P C 1.275 178.578 177.300 0.006 0.000 1.175 399 P CA 1.376 64.465 63.100 -0.019 0.000 0.761 399 P CB 0.610 32.291 31.700 -0.032 0.000 0.794 400 G N 1.324 110.124 108.800 0.000 0.000 2.184 400 G HA2 -0.253 3.708 3.960 0.002 0.000 0.264 400 G HA3 -0.253 3.708 3.960 0.002 0.000 0.264 400 G C -0.030 174.888 174.900 0.030 0.000 0.975 400 G CA 0.166 45.277 45.100 0.018 0.000 0.642 400 G HN 0.597 nan 8.290 nan 0.000 0.536 401 K N -0.584 119.821 120.400 0.009 0.000 2.469 401 K HA 0.704 5.025 4.320 0.002 0.000 0.254 401 K C -0.702 175.838 176.600 -0.100 0.000 0.939 401 K CA -0.917 55.368 56.287 -0.004 0.000 0.812 401 K CB 2.267 34.776 32.500 0.015 0.000 1.301 401 K HN 0.079 nan 8.250 nan 0.000 0.433 402 L N 2.892 124.013 121.223 -0.171 0.000 2.313 402 L HA 0.433 4.774 4.340 0.002 0.000 0.283 402 L C -0.372 176.283 176.870 -0.359 0.000 1.013 402 L CA -0.822 53.777 54.840 -0.401 0.000 0.816 402 L CB 1.399 43.004 42.059 -0.757 0.000 1.236 402 L HN 0.441 nan 8.230 nan 0.000 0.419 403 L N 3.232 124.226 121.223 -0.381 0.000 2.397 403 L HA 0.225 4.565 4.340 0.002 0.000 0.263 403 L C 0.514 177.214 176.870 -0.284 0.000 1.136 403 L CA -0.156 54.513 54.840 -0.285 0.000 1.019 403 L CB 0.008 41.889 42.059 -0.296 0.000 1.352 403 L HN 0.530 nan 8.230 nan 0.000 0.420 404 F N 2.803 122.678 119.950 -0.124 0.000 2.161 404 F HA -0.016 4.512 4.527 0.002 0.000 0.300 404 F C 1.481 177.224 175.800 -0.095 0.000 1.089 404 F CA 1.230 59.177 58.000 -0.089 0.000 1.282 404 F CB -0.120 38.849 39.000 -0.053 0.000 1.010 404 F HN 0.533 nan 8.300 nan 0.000 0.485 405 A N -1.849 120.989 122.820 0.031 0.000 2.609 405 A HA 0.525 4.845 4.320 0.002 0.000 0.291 405 A C -2.089 175.357 177.584 -0.231 0.000 1.096 405 A CA -1.107 50.855 52.037 -0.125 0.000 0.684 405 A CB 0.434 19.378 19.000 -0.093 0.000 1.282 405 A HN -0.165 nan 8.150 nan 0.000 0.412 406 P HA -0.127 nan 4.420 nan 0.000 0.218 406 P C 0.667 177.842 177.300 -0.208 0.000 1.148 406 P CA 1.771 64.652 63.100 -0.365 0.000 0.822 406 P CB 0.049 31.424 31.700 -0.542 0.000 0.784 407 N N -0.889 117.703 118.700 -0.181 0.000 2.251 407 N HA 0.090 4.831 4.740 0.002 0.000 0.217 407 N C -0.248 175.282 175.510 0.033 0.000 1.124 407 N CA -0.040 53.017 53.050 0.012 0.000 0.843 407 N CB -0.228 38.352 38.487 0.155 0.000 1.024 407 N HN 0.068 nan 8.380 nan 0.000 0.501 408 L N 0.556 121.786 121.223 0.012 0.000 2.492 408 L HA 0.486 4.827 4.340 0.002 0.000 0.259 408 L C -1.916 175.024 176.870 0.117 0.000 1.229 408 L CA -0.730 54.168 54.840 0.096 0.000 0.903 408 L CB 1.114 43.248 42.059 0.124 0.000 1.114 408 L HN 0.069 nan 8.230 nan 0.000 0.494 409 L N 4.265 125.539 121.223 0.084 0.000 2.319 409 L HA 0.702 5.043 4.340 0.002 0.000 0.281 409 L C -1.597 175.341 176.870 0.113 0.000 1.005 409 L CA -0.129 54.729 54.840 0.029 0.000 0.828 409 L CB 1.419 43.419 42.059 -0.098 0.000 1.227 409 L HN 0.427 nan 8.230 nan 0.000 0.415 410 L N 3.922 125.247 121.223 0.170 0.000 2.362 410 L HA 0.586 4.927 4.340 0.002 0.000 0.271 410 L C -0.865 176.154 176.870 0.249 0.000 1.002 410 L CA -0.943 54.048 54.840 0.252 0.000 0.818 410 L CB 2.115 44.430 42.059 0.427 0.000 1.298 410 L HN 0.639 nan 8.230 nan 0.000 0.420 411 D N 0.235 120.776 120.400 0.235 0.000 2.442 411 D HA 0.239 4.880 4.640 0.002 0.000 0.254 411 D C 0.882 177.357 176.300 0.291 0.000 1.069 411 D CA -0.902 53.228 54.000 0.216 0.000 1.017 411 D CB 0.755 41.629 40.800 0.123 0.000 1.172 411 D HN 0.521 nan 8.370 nan 0.000 0.561 412 R N 0.136 120.778 120.500 0.236 0.000 2.193 412 R HA -0.095 4.246 4.340 0.002 0.000 0.229 412 R C 0.670 176.969 176.300 -0.001 0.000 1.110 412 R CA 0.930 57.148 56.100 0.196 0.000 0.988 412 R CB -0.602 29.789 30.300 0.151 0.000 0.871 412 R HN 0.354 nan 8.270 nan 0.000 0.458 413 N N 0.981 119.689 118.700 0.014 0.000 2.381 413 N HA -0.127 4.614 4.740 0.002 0.000 0.182 413 N C 1.326 176.794 175.510 -0.069 0.000 1.025 413 N CA 1.200 54.235 53.050 -0.026 0.000 0.888 413 N CB 0.044 38.538 38.487 0.010 0.000 0.965 413 N HN 0.554 nan 8.380 nan 0.000 0.438 414 Q N -0.079 119.676 119.800 -0.076 0.000 2.302 414 Q HA 0.079 4.420 4.340 0.002 0.000 0.202 414 Q C 2.205 177.968 176.000 -0.394 0.000 0.936 414 Q CA 0.602 56.314 55.803 -0.152 0.000 0.886 414 Q CB -0.024 28.671 28.738 -0.073 0.000 0.986 414 Q HN 0.292 nan 8.270 nan 0.000 0.487 415 G N 2.022 110.412 108.800 -0.683 0.000 2.469 415 G HA2 -0.300 3.661 3.960 0.002 0.000 0.219 415 G HA3 -0.300 3.661 3.960 0.002 0.000 0.219 415 G C 1.237 175.803 174.900 -0.557 0.000 1.150 415 G CA 0.758 45.138 45.100 -1.199 0.000 0.763 415 G HN 0.227 nan 8.290 nan 0.000 0.561 416 K N -0.438 119.765 120.400 -0.329 0.000 2.519 416 K HA -0.010 4.311 4.320 0.002 0.000 0.196 416 K C 2.273 178.784 176.600 -0.149 0.000 1.041 416 K CA 0.402 56.575 56.287 -0.190 0.000 0.954 416 K CB -0.264 32.166 32.500 -0.116 0.000 0.774 416 K HN 0.322 nan 8.250 nan 0.000 0.480 417 C N 0.672 119.866 119.300 -0.178 0.000 2.432 417 C HA -0.017 4.444 4.460 0.002 0.000 0.280 417 C C 1.046 175.976 174.990 -0.100 0.000 1.353 417 C CA 0.114 59.060 59.018 -0.120 0.000 1.766 417 C CB -0.248 27.407 27.740 -0.141 0.000 1.924 417 C HN 0.058 nan 8.230 nan 0.000 0.509 418 V N 1.048 120.886 119.914 -0.126 0.000 2.384 418 V HA 0.505 4.626 4.120 0.002 0.000 0.287 418 V C 0.247 176.333 176.094 -0.014 0.000 1.020 418 V CA -0.428 61.841 62.300 -0.051 0.000 0.850 418 V CB 0.736 32.541 31.823 -0.029 0.000 0.987 418 V HN 0.465 nan 8.190 nan 0.000 0.436 419 E N 2.664 122.877 120.200 0.023 0.000 2.529 419 E HA 0.365 4.716 4.350 0.002 0.000 0.259 419 E C 1.495 178.145 176.600 0.082 0.000 0.966 419 E CA 0.516 56.934 56.400 0.030 0.000 0.937 419 E CB -0.133 29.589 29.700 0.038 0.000 0.923 419 E HN 2.170 nan 8.360 nan 0.000 0.468 420 G N 1.512 110.285 108.800 -0.045 0.000 2.168 420 G HA2 -0.351 3.610 3.960 0.002 0.000 0.263 420 G HA3 -0.351 3.610 3.960 0.002 0.000 0.263 420 G C 1.067 175.629 174.900 -0.563 0.000 0.977 420 G CA 1.127 46.108 45.100 -0.199 0.000 0.659 420 G HN 1.020 nan 8.290 nan 0.000 0.533 421 M N -0.391 118.984 119.600 -0.376 0.000 2.501 421 M HA 0.399 4.880 4.480 0.002 0.000 0.261 421 M C 2.266 178.432 176.300 -0.222 0.000 1.129 421 M CA 1.396 56.486 55.300 -0.350 0.000 1.126 421 M CB 0.167 32.673 32.600 -0.156 0.000 1.359 421 M HN 0.216 nan 8.290 nan 0.000 0.471 422 V N 0.877 120.661 119.914 -0.217 0.000 2.427 422 V HA -0.235 3.886 4.120 0.002 0.000 0.248 422 V C 1.622 177.710 176.094 -0.009 0.000 1.051 422 V CA 2.189 64.403 62.300 -0.143 0.000 1.048 422 V CB -0.296 31.448 31.823 -0.131 0.000 0.666 422 V HN 0.521 nan 8.190 nan 0.000 0.456 423 E N 0.274 120.445 120.200 -0.048 0.000 2.085 423 E HA -0.184 4.167 4.350 0.002 0.000 0.194 423 E C 1.998 178.615 176.600 0.028 0.000 0.994 423 E CA 1.797 58.189 56.400 -0.012 0.000 0.801 423 E CB -0.254 29.420 29.700 -0.044 0.000 0.743 423 E HN 0.554 nan 8.360 nan 0.000 0.453 424 I N -0.310 120.272 120.570 0.020 0.000 2.406 424 I HA -0.125 4.046 4.170 0.002 0.000 0.249 424 I C 1.859 178.075 176.117 0.164 0.000 1.122 424 I CA 0.849 62.184 61.300 0.059 0.000 1.431 424 I CB -0.910 37.114 38.000 0.040 0.000 1.087 424 I HN 0.034 nan 8.210 nan 0.000 0.424 425 F N 2.387 122.330 119.950 -0.012 0.000 2.065 425 F HA -0.251 4.278 4.527 0.002 0.000 0.298 425 F C 2.374 178.174 175.800 0.001 0.000 1.112 425 F CA 1.789 59.798 58.000 0.015 0.000 1.212 425 F CB -0.669 38.344 39.000 0.021 0.000 0.975 425 F HN 0.142 nan 8.300 nan 0.000 0.476 426 D N -0.471 120.053 120.400 0.207 0.000 2.123 426 D HA -0.210 4.431 4.640 0.002 0.000 0.196 426 D C 2.441 178.784 176.300 0.071 0.000 0.992 426 D CA 1.352 55.416 54.000 0.107 0.000 0.833 426 D CB -0.402 40.445 40.800 0.079 0.000 0.954 426 D HN 0.274 nan 8.370 nan 0.000 0.455 427 M N -0.171 119.483 119.600 0.091 0.000 2.117 427 M HA -0.121 4.359 4.480 0.002 0.000 0.262 427 M C 2.316 178.662 176.300 0.077 0.000 1.065 427 M CA 1.040 56.424 55.300 0.139 0.000 1.114 427 M CB -0.254 32.432 32.600 0.143 0.000 1.361 427 M HN 0.007 nan 8.290 nan 0.000 0.408 428 L N 0.011 121.230 121.223 -0.007 0.000 2.046 428 L HA -0.215 4.126 4.340 0.002 0.000 0.208 428 L C 2.365 179.164 176.870 -0.118 0.000 1.077 428 L CA 1.144 55.928 54.840 -0.094 0.000 0.747 428 L CB -0.659 41.285 42.059 -0.191 0.000 0.896 428 L HN 0.303 nan 8.230 nan 0.000 0.432 429 L N -0.467 120.697 121.223 -0.098 0.000 2.046 429 L HA -0.213 4.128 4.340 0.002 0.000 0.208 429 L C 2.851 179.677 176.870 -0.075 0.000 1.077 429 L CA 1.198 55.986 54.840 -0.087 0.000 0.747 429 L CB -0.745 41.291 42.059 -0.039 0.000 0.896 429 L HN 0.257 nan 8.230 nan 0.000 0.432 430 A N -0.506 122.283 122.820 -0.051 0.000 1.933 430 A HA -0.176 4.145 4.320 0.002 0.000 0.218 430 A C 2.354 179.861 177.584 -0.128 0.000 1.175 430 A CA 2.197 54.190 52.037 -0.073 0.000 0.628 430 A CB -0.813 18.151 19.000 -0.060 0.000 0.814 430 A HN 0.407 nan 8.150 nan 0.000 0.444 431 T N -0.780 113.692 114.554 -0.137 0.000 2.777 431 T HA -0.105 4.246 4.350 0.002 0.000 0.266 431 T C 2.239 176.701 174.700 -0.398 0.000 1.040 431 T CA 1.552 63.486 62.100 -0.277 0.000 1.141 431 T CB -0.306 68.432 68.868 -0.216 0.000 0.868 431 T HN 0.463 nan 8.240 nan 0.000 0.444 432 S N 0.661 116.220 115.700 -0.235 0.000 2.368 432 S HA -0.113 4.358 4.470 0.002 0.000 0.225 432 S C 2.420 176.973 174.600 -0.079 0.000 1.030 432 S CA 1.343 59.458 58.200 -0.140 0.000 0.999 432 S CB -0.536 62.598 63.200 -0.110 0.000 0.844 432 S HN 0.406 nan 8.310 nan 0.000 0.459 433 S N 0.916 116.563 115.700 -0.088 0.000 2.359 433 S HA -0.153 4.318 4.470 0.002 0.000 0.223 433 S C 1.928 176.506 174.600 -0.036 0.000 1.039 433 S CA 1.729 59.895 58.200 -0.056 0.000 1.042 433 S CB -0.447 62.718 63.200 -0.059 0.000 0.915 433 S HN 0.527 nan 8.310 nan 0.000 0.439 434 R N 0.585 121.035 120.500 -0.083 0.000 2.091 434 R HA -0.063 4.278 4.340 0.002 0.000 0.238 434 R C 1.764 178.122 176.300 0.095 0.000 1.136 434 R CA 1.645 57.716 56.100 -0.048 0.000 0.959 434 R CB -0.740 29.480 30.300 -0.132 0.000 0.856 434 R HN 0.336 nan 8.270 nan 0.000 0.437 435 F N 0.410 120.372 119.950 0.020 0.000 2.234 435 F HA 0.009 4.537 4.527 0.002 0.000 0.299 435 F C 2.384 178.194 175.800 0.017 0.000 1.087 435 F CA 1.044 59.072 58.000 0.046 0.000 1.340 435 F CB -0.687 38.365 39.000 0.087 0.000 1.031 435 F HN 0.082 nan 8.300 nan 0.000 0.500 436 R N -0.265 120.332 120.500 0.161 0.000 2.062 436 R HA -0.152 4.189 4.340 0.002 0.000 0.231 436 R C 2.184 178.509 176.300 0.042 0.000 1.136 436 R CA 1.361 57.492 56.100 0.051 0.000 0.948 436 R CB -0.168 30.129 30.300 -0.005 0.000 0.845 436 R HN 0.108 nan 8.270 nan 0.000 0.430 437 M N -0.265 119.360 119.600 0.042 0.000 2.267 437 M HA -0.175 4.306 4.480 0.002 0.000 0.263 437 M C 1.871 178.199 176.300 0.046 0.000 1.063 437 M CA 1.563 56.881 55.300 0.030 0.000 1.090 437 M CB -0.472 32.139 32.600 0.019 0.000 1.392 437 M HN 0.242 nan 8.290 nan 0.000 0.422 438 M N -0.408 119.243 119.600 0.084 0.000 2.428 438 M HA 0.070 4.551 4.480 0.002 0.000 0.239 438 M C -0.217 176.124 176.300 0.069 0.000 1.121 438 M CA -0.053 55.298 55.300 0.085 0.000 1.019 438 M CB 0.035 32.717 32.600 0.137 0.000 1.485 438 M HN 0.229 nan 8.290 nan 0.000 0.484 439 N N 2.034 120.771 118.700 0.062 0.000 2.714 439 N HA -0.170 4.571 4.740 0.002 0.000 0.252 439 N C -0.578 174.972 175.510 0.067 0.000 1.014 439 N CA 0.386 53.465 53.050 0.048 0.000 0.735 439 N CB -1.584 36.919 38.487 0.026 0.000 0.924 439 N HN 0.287 nan 8.380 nan 0.000 0.540 440 L N 0.742 122.017 121.223 0.086 0.000 2.640 440 L HA -0.109 4.232 4.340 0.002 0.000 0.280 440 L C 0.708 177.675 176.870 0.162 0.000 1.229 440 L CA 1.049 55.922 54.840 0.054 0.000 0.919 440 L CB 0.477 42.471 42.059 -0.109 0.000 1.168 440 L HN 0.117 nan 8.230 nan 0.000 0.496 441 Q N 3.675 123.529 119.800 0.090 0.000 2.227 441 Q HA 0.279 4.620 4.340 0.002 0.000 0.245 441 Q C 1.100 177.110 176.000 0.017 0.000 0.926 441 Q CA 0.358 56.232 55.803 0.119 0.000 0.895 441 Q CB 1.237 30.005 28.738 0.050 0.000 1.230 441 Q HN 0.868 nan 8.270 nan 0.000 0.450 442 G N 1.611 110.448 108.800 0.062 0.000 2.440 442 G HA2 -0.304 3.657 3.960 0.002 0.000 0.218 442 G HA3 -0.304 3.657 3.960 0.002 0.000 0.218 442 G C 0.998 175.797 174.900 -0.169 0.000 1.154 442 G CA 0.918 45.877 45.100 -0.236 0.000 0.767 442 G HN 0.569 nan 8.290 nan 0.000 0.552 443 E N 0.640 120.804 120.200 -0.061 0.000 2.118 443 E HA -0.064 4.287 4.350 0.002 0.000 0.195 443 E C 2.440 178.992 176.600 -0.079 0.000 0.992 443 E CA 1.317 57.688 56.400 -0.049 0.000 0.804 443 E CB -0.148 29.547 29.700 -0.008 0.000 0.741 443 E HN 0.626 nan 8.360 nan 0.000 0.458 444 E N -0.339 119.811 120.200 -0.082 0.000 2.107 444 E HA -0.149 4.202 4.350 0.002 0.000 0.191 444 E C 1.799 178.307 176.600 -0.154 0.000 0.982 444 E CA 0.694 57.038 56.400 -0.092 0.000 0.809 444 E CB -0.207 29.451 29.700 -0.070 0.000 0.756 444 E HN 0.228 nan 8.360 nan 0.000 0.459 445 F N 2.070 121.762 119.950 -0.430 0.000 2.069 445 F HA -0.250 4.278 4.527 0.001 0.000 0.298 445 F C 2.243 177.815 175.800 -0.380 0.000 1.113 445 F CA 1.687 59.348 58.000 -0.564 0.000 1.214 445 F CB -0.545 37.770 39.000 -1.141 0.000 0.978 445 F HN -0.084 nan 8.300 nan 0.000 0.474 446 V N -1.392 118.224 119.914 -0.498 0.000 2.407 446 V HA -0.281 3.840 4.120 0.002 0.000 0.248 446 V C 2.409 178.332 176.094 -0.285 0.000 1.055 446 V CA 1.747 63.773 62.300 -0.458 0.000 1.049 446 V CB -2.021 29.691 31.823 -0.186 0.000 0.662 446 V HN 0.544 nan 8.190 nan 0.000 0.455 447 C N 0.402 119.586 119.300 -0.194 0.000 2.432 447 C HA -0.024 4.437 4.460 0.002 0.000 0.277 447 C C 2.772 177.687 174.990 -0.125 0.000 1.249 447 C CA 1.289 60.238 59.018 -0.115 0.000 1.725 447 C CB -1.311 26.387 27.740 -0.069 0.000 2.028 447 C HN 0.607 nan 8.230 nan 0.000 0.477 448 L N 0.693 121.811 121.223 -0.175 0.000 2.083 448 L HA -0.171 4.170 4.340 0.002 0.000 0.209 448 L C 2.640 179.424 176.870 -0.144 0.000 1.083 448 L CA 1.553 56.319 54.840 -0.123 0.000 0.752 448 L CB -0.684 41.318 42.059 -0.095 0.000 0.899 448 L HN 0.406 nan 8.230 nan 0.000 0.433 449 K N -0.194 120.017 120.400 -0.315 0.000 2.097 449 K HA -0.125 4.196 4.320 0.002 0.000 0.205 449 K C 2.216 178.846 176.600 0.049 0.000 1.050 449 K CA 1.399 57.534 56.287 -0.253 0.000 0.938 449 K CB 0.099 32.238 32.500 -0.602 0.000 0.718 449 K HN 0.101 nan 8.250 nan 0.000 0.442 450 S N 0.799 116.538 115.700 0.066 0.000 2.406 450 S HA -0.022 4.449 4.470 0.002 0.000 0.228 450 S C 1.772 176.402 174.600 0.051 0.000 1.020 450 S CA 0.845 59.101 58.200 0.094 0.000 0.965 450 S CB -0.137 63.074 63.200 0.018 0.000 0.798 450 S HN 0.258 nan 8.310 nan 0.000 0.488 451 I N 1.342 121.926 120.570 0.023 0.000 2.163 451 I HA -0.210 3.961 4.170 0.002 0.000 0.243 451 I C 1.994 178.142 176.117 0.051 0.000 1.085 451 I CA 1.231 62.550 61.300 0.032 0.000 1.347 451 I CB -0.372 37.641 38.000 0.021 0.000 1.044 451 I HN 0.260 nan 8.210 nan 0.000 0.408 452 I N 0.076 120.676 120.570 0.050 0.000 2.163 452 I HA -0.328 3.843 4.170 0.002 0.000 0.243 452 I C 2.533 178.701 176.117 0.085 0.000 1.085 452 I CA 1.291 62.625 61.300 0.057 0.000 1.347 452 I CB -0.337 37.689 38.000 0.043 0.000 1.044 452 I HN 0.241 nan 8.210 nan 0.000 0.408 453 L N 0.774 122.075 121.223 0.129 0.000 1.989 453 L HA -0.217 4.124 4.340 0.002 0.000 0.211 453 L C 2.266 179.221 176.870 0.142 0.000 1.071 453 L CA 1.994 56.922 54.840 0.146 0.000 0.749 453 L CB -0.502 41.625 42.059 0.114 0.000 0.890 453 L HN 0.138 nan 8.230 nan 0.000 0.431 454 L N -0.672 120.623 121.223 0.120 0.000 2.217 454 L HA -0.099 4.242 4.340 0.002 0.000 0.211 454 L C 2.039 178.969 176.870 0.099 0.000 1.107 454 L CA 1.172 56.092 54.840 0.134 0.000 0.783 454 L CB -0.546 41.571 42.059 0.096 0.000 0.919 454 L HN 0.412 nan 8.230 nan 0.000 0.442 455 N N -0.939 117.805 118.700 0.074 0.000 2.405 455 N HA -0.062 4.679 4.740 0.002 0.000 0.175 455 N C 1.740 177.263 175.510 0.021 0.000 1.051 455 N CA 0.604 53.687 53.050 0.054 0.000 0.899 455 N CB 0.320 38.841 38.487 0.057 0.000 1.000 455 N HN -0.013 nan 8.380 nan 0.000 0.451 456 S N -1.530 114.183 115.700 0.022 0.000 2.425 456 S HA 0.129 4.600 4.470 0.002 0.000 0.225 456 S C 1.621 176.193 174.600 -0.047 0.000 1.024 456 S CA 0.819 59.015 58.200 -0.007 0.000 0.951 456 S CB -0.006 63.191 63.200 -0.005 0.000 0.796 456 S HN 0.520 nan 8.310 nan 0.000 0.498 457 G N 0.374 109.142 108.800 -0.055 0.000 3.088 457 G HA2 0.070 4.031 3.960 0.002 0.000 0.217 457 G HA3 0.070 4.031 3.960 0.002 0.000 0.217 457 G C 1.185 175.865 174.900 -0.366 0.000 1.159 457 G CA 0.058 45.092 45.100 -0.110 0.000 0.760 457 G HN 0.356 nan 8.290 nan 0.000 0.550 458 V N 0.227 119.926 119.914 -0.359 0.000 2.515 458 V HA -0.096 4.025 4.120 0.002 0.000 0.250 458 V C 2.617 178.385 176.094 -0.544 0.000 1.058 458 V CA 2.571 64.510 62.300 -0.601 0.000 1.064 458 V CB -0.592 31.123 31.823 -0.180 0.000 0.675 458 V HN 0.614 nan 8.190 nan 0.000 0.461 459 Y N -0.273 119.869 120.300 -0.263 0.000 2.420 459 Y HA 0.037 4.588 4.550 0.002 0.000 0.292 459 Y C 2.285 178.110 175.900 -0.125 0.000 1.119 459 Y CA 1.333 59.357 58.100 -0.127 0.000 1.229 459 Y CB -0.920 37.517 38.460 -0.038 0.000 1.026 459 Y HN 0.538 nan 8.280 nan 0.000 0.554 460 T N -2.244 112.219 114.554 -0.151 0.000 3.260 460 T HA 0.367 4.718 4.350 0.002 0.000 0.254 460 T C -0.119 174.552 174.700 -0.047 0.000 0.951 460 T CA -0.458 61.634 62.100 -0.014 0.000 0.918 460 T CB -1.469 67.475 68.868 0.128 0.000 1.098 460 T HN 0.177 nan 8.240 nan 0.000 0.563 461 F N 1.341 121.284 119.950 -0.011 0.000 2.239 461 F HA 0.620 5.148 4.527 0.002 0.000 0.288 461 F C 1.572 177.329 175.800 -0.071 0.000 1.225 461 F CA -1.753 56.175 58.000 -0.121 0.000 1.162 461 F CB -0.703 38.257 39.000 -0.065 0.000 1.484 461 F HN 0.220 nan 8.300 nan 0.000 0.512 462 L N -0.548 120.767 121.223 0.153 0.000 2.444 462 L HA 0.539 4.880 4.340 0.002 0.000 0.251 462 L C 0.396 177.319 176.870 0.087 0.000 1.247 462 L CA -0.174 54.707 54.840 0.069 0.000 0.825 462 L CB -0.561 41.499 42.059 0.002 0.000 1.129 462 L HN 0.572 nan 8.230 nan 0.000 0.527 463 S N -1.900 113.830 115.700 0.050 0.000 2.579 463 S HA 0.783 5.254 4.470 0.002 0.000 0.272 463 S C 0.775 175.392 174.600 0.028 0.000 1.141 463 S CA 0.563 58.793 58.200 0.050 0.000 0.843 463 S CB 1.288 64.517 63.200 0.049 0.000 1.122 463 S HN 2.726 nan 8.310 nan 0.000 0.468 464 S N 0.097 115.813 115.700 0.027 0.000 2.981 464 S HA -0.167 4.304 4.470 0.002 0.000 0.274 464 S C 0.462 175.065 174.600 0.005 0.000 1.297 464 S CA 1.885 60.095 58.200 0.015 0.000 1.266 464 S CB -2.164 61.044 63.200 0.012 0.000 1.542 464 S HN 0.725 nan 8.310 nan 0.000 0.674 465 T N 0.934 115.488 114.554 0.001 0.000 2.845 465 T HA 0.643 4.994 4.350 0.002 0.000 0.288 465 T C 1.654 176.345 174.700 -0.016 0.000 0.980 465 T CA -0.108 61.982 62.100 -0.016 0.000 1.071 465 T CB 0.526 69.373 68.868 -0.034 0.000 0.941 465 T HN 0.388 nan 8.240 nan 0.000 0.487 466 L N 3.216 124.425 121.223 -0.023 0.000 2.046 466 L HA -0.081 4.260 4.340 0.002 0.000 0.208 466 L C 2.598 179.446 176.870 -0.037 0.000 1.077 466 L CA 1.285 56.111 54.840 -0.024 0.000 0.747 466 L CB -0.456 41.587 42.059 -0.026 0.000 0.896 466 L HN 0.553 nan 8.230 nan 0.000 0.432 467 K N 0.728 121.093 120.400 -0.059 0.000 2.063 467 K HA -0.170 4.151 4.320 0.002 0.000 0.208 467 K C 2.293 178.837 176.600 -0.094 0.000 1.048 467 K CA 1.883 58.117 56.287 -0.087 0.000 0.928 467 K CB -0.299 32.130 32.500 -0.118 0.000 0.713 467 K HN 0.387 nan 8.250 nan 0.000 0.442 468 S N 0.281 115.938 115.700 -0.072 0.000 2.383 468 S HA -0.148 4.323 4.470 0.002 0.000 0.227 468 S C 1.945 176.559 174.600 0.023 0.000 1.026 468 S CA 1.023 59.200 58.200 -0.039 0.000 0.981 468 S CB -0.686 62.535 63.200 0.034 0.000 0.818 468 S HN 0.305 nan 8.310 nan 0.000 0.472 469 L N 2.325 123.560 121.223 0.021 0.000 1.990 469 L HA -0.134 4.207 4.340 0.002 0.000 0.213 469 L C 2.546 179.433 176.870 0.029 0.000 1.072 469 L CA 2.126 56.988 54.840 0.037 0.000 0.755 469 L CB -0.821 41.253 42.059 0.025 0.000 0.889 469 L HN 0.180 nan 8.230 nan 0.000 0.432 470 E N -0.282 119.917 120.200 -0.002 0.000 2.058 470 E HA -0.222 4.129 4.350 0.002 0.000 0.194 470 E C 2.119 178.715 176.600 -0.006 0.000 0.997 470 E CA 1.293 57.687 56.400 -0.010 0.000 0.801 470 E CB -0.407 29.268 29.700 -0.043 0.000 0.746 470 E HN 0.548 nan 8.360 nan 0.000 0.450 471 E N 1.248 121.420 120.200 -0.047 0.000 2.049 471 E HA -0.171 4.180 4.350 0.002 0.000 0.198 471 E C 2.041 178.668 176.600 0.045 0.000 1.007 471 E CA 1.183 57.553 56.400 -0.051 0.000 0.809 471 E CB -0.288 29.280 29.700 -0.221 0.000 0.749 471 E HN 0.250 nan 8.360 nan 0.000 0.450 472 K N 0.406 120.845 120.400 0.066 0.000 2.057 472 K HA -0.176 4.144 4.320 0.002 0.000 0.207 472 K C 2.028 178.545 176.600 -0.138 0.000 1.049 472 K CA 1.482 57.744 56.287 -0.041 0.000 0.931 472 K CB -0.227 32.285 32.500 0.020 0.000 0.714 472 K HN 0.079 nan 8.250 nan 0.000 0.440 473 D N 0.055 120.474 120.400 0.031 0.000 2.104 473 D HA -0.222 4.419 4.640 0.002 0.000 0.194 473 D C 1.928 178.279 176.300 0.085 0.000 0.994 473 D CA 1.443 55.497 54.000 0.091 0.000 0.830 473 D CB 0.021 40.877 40.800 0.093 0.000 0.959 473 D HN 0.239 nan 8.370 nan 0.000 0.452 474 H N -0.297 118.763 119.070 -0.016 0.000 2.319 474 H HA -0.071 4.486 4.556 0.002 0.000 0.299 474 H C 2.057 177.378 175.328 -0.011 0.000 1.092 474 H CA 1.869 57.909 56.048 -0.014 0.000 1.302 474 H CB -0.353 29.390 29.762 -0.032 0.000 1.373 474 H HN 0.241 nan 8.280 nan 0.000 0.497 475 I N -0.504 120.028 120.570 -0.062 0.000 2.163 475 I HA -0.331 3.839 4.170 0.002 0.000 0.243 475 I C 2.182 178.249 176.117 -0.084 0.000 1.085 475 I CA 1.786 63.020 61.300 -0.109 0.000 1.347 475 I CB -0.441 37.520 38.000 -0.065 0.000 1.044 475 I HN 0.448 nan 8.210 nan 0.000 0.408 476 H N 0.081 119.157 119.070 0.010 0.000 2.387 476 H HA -0.122 4.435 4.556 0.002 0.000 0.299 476 H C 2.437 177.747 175.328 -0.031 0.000 1.099 476 H CA 1.014 57.061 56.048 -0.001 0.000 1.315 476 H CB 0.002 29.775 29.762 0.019 0.000 1.380 476 H HN 0.235 nan 8.280 nan 0.000 0.513 477 R N 0.212 120.743 120.500 0.051 0.000 2.075 477 R HA -0.093 4.248 4.340 0.002 0.000 0.232 477 R C 2.350 178.612 176.300 -0.064 0.000 1.126 477 R CA 1.263 57.357 56.100 -0.011 0.000 0.963 477 R CB -0.231 30.055 30.300 -0.024 0.000 0.858 477 R HN 0.175 nan 8.270 nan 0.000 0.435 478 V N 1.700 121.526 119.914 -0.146 0.000 2.358 478 V HA -0.212 3.909 4.120 0.002 0.000 0.246 478 V C 2.392 178.459 176.094 -0.044 0.000 1.047 478 V CA 1.534 63.759 62.300 -0.125 0.000 1.035 478 V CB -0.492 31.223 31.823 -0.181 0.000 0.658 478 V HN 0.253 nan 8.190 nan 0.000 0.452 479 L N -0.026 121.195 121.223 -0.005 0.000 2.042 479 L HA -0.228 4.113 4.340 0.002 0.000 0.210 479 L C 2.437 179.320 176.870 0.021 0.000 1.076 479 L CA 1.695 56.553 54.840 0.029 0.000 0.749 479 L CB -0.830 41.279 42.059 0.083 0.000 0.893 479 L HN 0.342 nan 8.230 nan 0.000 0.432 480 D N -0.127 120.286 120.400 0.022 0.000 2.123 480 D HA -0.185 4.456 4.640 0.002 0.000 0.196 480 D C 2.217 178.519 176.300 0.003 0.000 0.992 480 D CA 1.010 55.017 54.000 0.012 0.000 0.833 480 D CB -0.128 40.679 40.800 0.011 0.000 0.954 480 D HN 0.114 nan 8.370 nan 0.000 0.455 481 K N 0.520 120.914 120.400 -0.009 0.000 2.057 481 K HA -0.057 4.264 4.320 0.002 0.000 0.207 481 K C 2.296 178.891 176.600 -0.010 0.000 1.049 481 K CA 0.454 56.732 56.287 -0.015 0.000 0.931 481 K CB -0.366 32.117 32.500 -0.028 0.000 0.714 481 K HN 0.266 nan 8.250 nan 0.000 0.440 482 I N 0.499 121.064 120.570 -0.008 0.000 2.315 482 I HA -0.233 3.938 4.170 0.002 0.000 0.248 482 I C 2.111 178.232 176.117 0.008 0.000 1.117 482 I CA 1.077 62.374 61.300 -0.004 0.000 1.404 482 I CB -0.468 37.528 38.000 -0.008 0.000 1.071 482 I HN 0.099 nan 8.210 nan 0.000 0.419 483 T N 0.353 114.915 114.554 0.014 0.000 2.652 483 T HA -0.197 4.154 4.350 0.002 0.000 0.267 483 T C 1.511 176.231 174.700 0.033 0.000 1.039 483 T CA 1.758 63.872 62.100 0.024 0.000 1.153 483 T CB -0.361 68.521 68.868 0.024 0.000 0.863 483 T HN 0.309 nan 8.240 nan 0.000 0.428 484 D N 0.833 121.249 120.400 0.028 0.000 2.158 484 D HA -0.080 4.561 4.640 0.002 0.000 0.197 484 D C 2.294 178.628 176.300 0.057 0.000 0.995 484 D CA 1.229 55.252 54.000 0.038 0.000 0.846 484 D CB -0.649 40.160 40.800 0.015 0.000 0.941 484 D HN 0.353 nan 8.370 nan 0.000 0.456 485 T N 0.907 115.483 114.554 0.036 0.000 2.777 485 T HA -0.051 4.300 4.350 0.002 0.000 0.266 485 T C 2.237 176.986 174.700 0.082 0.000 1.040 485 T CA 0.438 62.569 62.100 0.052 0.000 1.141 485 T CB -0.262 68.614 68.868 0.014 0.000 0.868 485 T HN 0.122 nan 8.240 nan 0.000 0.444 486 L N 0.552 121.805 121.223 0.049 0.000 2.012 486 L HA -0.095 4.246 4.340 0.002 0.000 0.210 486 L C 2.490 179.390 176.870 0.050 0.000 1.073 486 L CA 0.974 55.837 54.840 0.039 0.000 0.748 486 L CB -0.510 41.564 42.059 0.025 0.000 0.891 486 L HN 0.241 nan 8.230 nan 0.000 0.431 487 I N -0.621 119.988 120.570 0.065 0.000 2.286 487 I HA -0.319 3.852 4.170 0.002 0.000 0.248 487 I C 2.479 178.631 176.117 0.060 0.000 1.115 487 I CA 1.633 62.970 61.300 0.061 0.000 1.392 487 I CB -1.262 36.787 38.000 0.082 0.000 1.065 487 I HN 0.377 nan 8.210 nan 0.000 0.418 488 H N 1.171 120.244 119.070 0.006 0.000 2.353 488 H HA -0.113 4.444 4.556 0.002 0.000 0.300 488 H C 2.229 177.556 175.328 -0.002 0.000 1.090 488 H CA 1.652 57.701 56.048 0.002 0.000 1.327 488 H CB -0.124 29.640 29.762 0.002 0.000 1.383 488 H HN 0.205 nan 8.280 nan 0.000 0.508 489 L N -0.606 120.619 121.223 0.004 0.000 2.046 489 L HA -0.204 4.137 4.340 0.002 0.000 0.208 489 L C 2.584 179.406 176.870 -0.080 0.000 1.077 489 L CA 1.532 56.345 54.840 -0.045 0.000 0.747 489 L CB -0.364 41.700 42.059 0.009 0.000 0.896 489 L HN 0.392 nan 8.230 nan 0.000 0.432 490 M N -0.801 118.766 119.600 -0.055 0.000 2.132 490 M HA -0.148 4.333 4.480 0.002 0.000 0.263 490 M C 2.508 178.757 176.300 -0.084 0.000 1.065 490 M CA 1.785 57.051 55.300 -0.056 0.000 1.122 490 M CB -0.475 32.104 32.600 -0.036 0.000 1.365 490 M HN 0.300 nan 8.290 nan 0.000 0.411 491 A N 0.232 122.986 122.820 -0.110 0.000 1.930 491 A HA -0.167 4.154 4.320 0.002 0.000 0.217 491 A C 2.160 179.656 177.584 -0.148 0.000 1.175 491 A CA 1.655 53.621 52.037 -0.118 0.000 0.627 491 A CB -0.587 18.350 19.000 -0.106 0.000 0.815 491 A HN 0.437 nan 8.150 nan 0.000 0.443 492 K N -0.266 119.999 120.400 -0.225 0.000 2.148 492 K HA -0.002 4.319 4.320 0.002 0.000 0.204 492 K C 1.798 178.333 176.600 -0.108 0.000 1.050 492 K CA 1.022 57.188 56.287 -0.203 0.000 0.942 492 K CB -0.224 32.105 32.500 -0.285 0.000 0.724 492 K HN 0.373 nan 8.250 nan 0.000 0.446 493 A N -0.173 122.594 122.820 -0.089 0.000 2.208 493 A HA 0.175 4.496 4.320 0.002 0.000 0.209 493 A C 1.331 178.888 177.584 -0.047 0.000 1.161 493 A CA 0.999 53.003 52.037 -0.054 0.000 0.782 493 A CB -0.162 18.813 19.000 -0.041 0.000 0.816 493 A HN 0.551 nan 8.150 nan 0.000 0.477 494 G N -1.599 107.168 108.800 -0.055 0.000 2.211 494 G HA2 -0.156 3.805 3.960 0.002 0.000 0.201 494 G HA3 -0.156 3.805 3.960 0.002 0.000 0.201 494 G C 0.134 175.006 174.900 -0.047 0.000 0.997 494 G CA -0.069 45.004 45.100 -0.045 0.000 0.652 494 G HN 0.360 nan 8.290 nan 0.000 0.500 495 L N 2.498 123.689 121.223 -0.054 0.000 2.461 495 L HA 0.423 4.764 4.340 0.002 0.000 0.272 495 L C 1.717 178.545 176.870 -0.070 0.000 1.197 495 L CA 0.219 55.024 54.840 -0.058 0.000 0.836 495 L CB 0.302 42.324 42.059 -0.061 0.000 1.105 495 L HN 0.425 nan 8.230 nan 0.000 0.477 496 T N -0.944 113.568 114.554 -0.070 0.000 2.802 496 T HA 0.161 4.512 4.350 0.002 0.000 0.305 496 T C 1.395 176.009 174.700 -0.144 0.000 1.053 496 T CA -0.604 61.447 62.100 -0.081 0.000 1.058 496 T CB 0.791 69.622 68.868 -0.062 0.000 0.988 496 T HN 0.478 nan 8.240 nan 0.000 0.539 497 L N 0.488 121.616 121.223 -0.158 0.000 1.997 497 L HA -0.213 4.128 4.340 0.002 0.000 0.216 497 L C 3.268 179.809 176.870 -0.548 0.000 1.074 497 L CA 2.077 56.724 54.840 -0.321 0.000 0.763 497 L CB -0.698 41.279 42.059 -0.137 0.000 0.890 497 L HN 0.863 nan 8.230 nan 0.000 0.434 498 Q N -0.167 119.491 119.800 -0.236 0.000 2.061 498 Q HA -0.294 4.047 4.340 0.002 0.000 0.204 498 Q C 2.225 178.149 176.000 -0.128 0.000 0.984 498 Q CA 1.959 57.687 55.803 -0.124 0.000 0.846 498 Q CB -0.033 28.689 28.738 -0.027 0.000 0.902 498 Q HN 0.561 nan 8.270 nan 0.000 0.421 499 Q N -0.419 119.309 119.800 -0.119 0.000 2.224 499 Q HA -0.174 4.167 4.340 0.002 0.000 0.203 499 Q C 2.073 178.015 176.000 -0.097 0.000 0.970 499 Q CA 1.245 57.000 55.803 -0.079 0.000 0.865 499 Q CB 0.118 28.820 28.738 -0.060 0.000 0.922 499 Q HN 0.468 nan 8.270 nan 0.000 0.445 500 Q N -0.472 119.217 119.800 -0.185 0.000 2.016 500 Q HA -0.178 4.163 4.340 0.002 0.000 0.200 500 Q C 1.724 177.675 176.000 -0.082 0.000 0.978 500 Q CA 1.647 57.354 55.803 -0.160 0.000 0.833 500 Q CB -0.105 28.500 28.738 -0.222 0.000 0.895 500 Q HN 0.644 nan 8.270 nan 0.000 0.427 501 H N -0.092 118.982 119.070 0.007 0.000 2.421 501 H HA -0.099 4.458 4.556 0.002 0.000 0.298 501 H C 2.016 177.350 175.328 0.010 0.000 1.087 501 H CA 0.992 57.045 56.048 0.008 0.000 1.330 501 H CB 0.045 29.811 29.762 0.006 0.000 1.388 501 H HN 0.267 nan 8.280 nan 0.000 0.526 502 Q N 0.474 120.321 119.800 0.077 0.000 2.079 502 Q HA -0.109 4.232 4.340 0.002 0.000 0.200 502 Q C 2.402 178.429 176.000 0.045 0.000 0.974 502 Q CA 0.867 56.703 55.803 0.055 0.000 0.840 502 Q CB 0.043 28.798 28.738 0.029 0.000 0.898 502 Q HN 0.396 nan 8.270 nan 0.000 0.430 503 R N 0.445 120.964 120.500 0.031 0.000 2.075 503 R HA -0.150 4.191 4.340 0.002 0.000 0.232 503 R C 2.267 178.595 176.300 0.047 0.000 1.126 503 R CA 0.831 56.952 56.100 0.034 0.000 0.963 503 R CB -0.240 30.071 30.300 0.019 0.000 0.858 503 R HN 0.188 nan 8.270 nan 0.000 0.435 504 L N 0.970 122.223 121.223 0.051 0.000 1.990 504 L HA -0.173 4.168 4.340 0.002 0.000 0.213 504 L C 2.292 179.198 176.870 0.059 0.000 1.072 504 L CA 2.352 57.227 54.840 0.058 0.000 0.755 504 L CB -0.827 41.276 42.059 0.073 0.000 0.889 504 L HN 0.275 nan 8.230 nan 0.000 0.432 505 A N -1.257 121.600 122.820 0.062 0.000 1.883 505 A HA -0.303 4.018 4.320 0.002 0.000 0.217 505 A C 2.198 179.814 177.584 0.053 0.000 1.186 505 A CA 2.035 54.103 52.037 0.052 0.000 0.624 505 A CB -0.702 18.326 19.000 0.047 0.000 0.822 505 A HN 0.675 nan 8.150 nan 0.000 0.444 506 Q N -0.495 119.339 119.800 0.056 0.000 2.061 506 Q HA -0.124 4.217 4.340 0.002 0.000 0.204 506 Q C 2.111 178.166 176.000 0.091 0.000 0.984 506 Q CA 1.639 57.479 55.803 0.063 0.000 0.846 506 Q CB -0.348 28.426 28.738 0.061 0.000 0.902 506 Q HN 0.698 nan 8.270 nan 0.000 0.421 507 L N 0.033 121.315 121.223 0.098 0.000 2.056 507 L HA -0.190 4.151 4.340 0.002 0.000 0.207 507 L C 2.204 179.146 176.870 0.120 0.000 1.078 507 L CA 0.934 55.852 54.840 0.131 0.000 0.749 507 L CB -0.355 41.757 42.059 0.090 0.000 0.901 507 L HN 0.274 nan 8.230 nan 0.000 0.433 508 L N -0.767 120.506 121.223 0.083 0.000 2.217 508 L HA -0.160 4.181 4.340 0.002 0.000 0.211 508 L C 2.414 179.327 176.870 0.071 0.000 1.107 508 L CA 0.696 55.579 54.840 0.071 0.000 0.783 508 L CB -0.335 41.755 42.059 0.050 0.000 0.919 508 L HN 0.270 nan 8.230 nan 0.000 0.442 509 L N -0.282 120.980 121.223 0.065 0.000 2.141 509 L HA -0.187 4.154 4.340 0.002 0.000 0.209 509 L C 2.398 179.311 176.870 0.072 0.000 1.094 509 L CA 1.151 56.023 54.840 0.054 0.000 0.763 509 L CB -0.278 41.802 42.059 0.036 0.000 0.908 509 L HN 0.243 nan 8.230 nan 0.000 0.437 510 I N -0.385 120.243 120.570 0.098 0.000 2.493 510 I HA -0.279 3.892 4.170 0.002 0.000 0.254 510 I C 2.264 178.463 176.117 0.137 0.000 1.160 510 I CA 0.948 62.318 61.300 0.117 0.000 1.445 510 I CB -0.103 37.993 38.000 0.159 0.000 1.086 510 I HN 0.255 nan 8.210 nan 0.000 0.433 511 L N 0.268 121.565 121.223 0.123 0.000 2.141 511 L HA -0.171 4.170 4.340 0.002 0.000 0.209 511 L C 2.715 179.631 176.870 0.077 0.000 1.094 511 L CA 1.599 56.499 54.840 0.100 0.000 0.763 511 L CB -0.618 41.489 42.059 0.081 0.000 0.908 511 L HN 0.392 nan 8.230 nan 0.000 0.437 512 S N -2.014 113.733 115.700 0.078 0.000 2.436 512 S HA -0.204 4.266 4.470 0.002 0.000 0.228 512 S C 1.860 176.517 174.600 0.095 0.000 1.014 512 S CA 0.655 58.895 58.200 0.066 0.000 0.950 512 S CB -0.415 62.813 63.200 0.048 0.000 0.784 512 S HN 0.462 nan 8.310 nan 0.000 0.504 513 H N 1.730 120.811 119.070 0.019 0.000 2.389 513 H HA 0.232 4.789 4.556 0.002 0.000 0.299 513 H C 1.687 177.046 175.328 0.052 0.000 1.081 513 H CA 1.686 57.751 56.048 0.027 0.000 1.345 513 H CB -0.464 29.290 29.762 -0.014 0.000 1.393 513 H HN 0.423 nan 8.280 nan 0.000 0.520 514 I N -0.233 120.337 120.570 0.001 0.000 2.286 514 I HA -0.235 3.936 4.170 0.002 0.000 0.248 514 I C 2.575 178.646 176.117 -0.076 0.000 1.115 514 I CA 1.197 62.463 61.300 -0.056 0.000 1.392 514 I CB -0.176 37.836 38.000 0.020 0.000 1.065 514 I HN 0.161 nan 8.210 nan 0.000 0.418 515 R N 0.609 121.092 120.500 -0.029 0.000 2.073 515 R HA -0.261 4.080 4.340 0.002 0.000 0.234 515 R C 2.380 178.654 176.300 -0.044 0.000 1.134 515 R CA 1.939 58.019 56.100 -0.033 0.000 0.952 515 R CB -0.735 29.566 30.300 0.002 0.000 0.850 515 R HN 0.392 nan 8.270 nan 0.000 0.433 516 H N -0.343 118.645 119.070 -0.138 0.000 2.319 516 H HA -0.059 4.498 4.556 0.002 0.000 0.299 516 H C 1.838 177.050 175.328 -0.194 0.000 1.092 516 H CA 2.608 58.564 56.048 -0.153 0.000 1.302 516 H CB -0.099 29.570 29.762 -0.155 0.000 1.373 516 H HN 0.200 nan 8.280 nan 0.000 0.497 517 M N -1.001 118.424 119.600 -0.293 0.000 2.117 517 M HA -0.189 4.292 4.480 0.002 0.000 0.262 517 M C 2.653 178.821 176.300 -0.220 0.000 1.065 517 M CA 1.678 56.803 55.300 -0.291 0.000 1.114 517 M CB -0.328 32.120 32.600 -0.253 0.000 1.361 517 M HN 0.314 nan 8.290 nan 0.000 0.408 518 S N 0.792 116.375 115.700 -0.195 0.000 2.359 518 S HA -0.169 4.302 4.470 0.002 0.000 0.224 518 S C 1.601 176.085 174.600 -0.193 0.000 1.035 518 S CA 1.839 59.917 58.200 -0.203 0.000 1.018 518 S CB -0.304 62.769 63.200 -0.212 0.000 0.876 518 S HN 0.438 nan 8.310 nan 0.000 0.448 519 N N 1.136 119.724 118.700 -0.186 0.000 2.120 519 N HA -0.018 4.723 4.740 0.002 0.000 0.188 519 N C 1.674 177.086 175.510 -0.162 0.000 1.024 519 N CA 1.039 53.995 53.050 -0.157 0.000 0.852 519 N CB -0.470 37.937 38.487 -0.133 0.000 1.003 519 N HN 0.277 nan 8.380 nan 0.000 0.424 520 K N 0.535 120.791 120.400 -0.241 0.000 2.097 520 K HA 0.060 4.381 4.320 0.002 0.000 0.206 520 K C 1.930 178.490 176.600 -0.067 0.000 1.049 520 K CA 1.023 57.196 56.287 -0.191 0.000 0.933 520 K CB -0.935 31.392 32.500 -0.288 0.000 0.717 520 K HN 0.246 nan 8.250 nan 0.000 0.442 521 G N 0.408 109.167 108.800 -0.069 0.000 2.433 521 G HA2 -0.251 3.710 3.960 0.002 0.000 0.216 521 G HA3 -0.251 3.710 3.960 0.002 0.000 0.216 521 G C 1.392 176.314 174.900 0.036 0.000 1.186 521 G CA 0.967 46.075 45.100 0.013 0.000 0.779 521 G HN 0.126 nan 8.290 nan 0.000 0.543 522 M N 0.526 120.108 119.600 -0.029 0.000 2.106 522 M HA -0.066 4.415 4.480 0.002 0.000 0.259 522 M C 2.240 178.588 176.300 0.080 0.000 1.068 522 M CA 1.354 56.666 55.300 0.020 0.000 1.100 522 M CB -1.122 31.466 32.600 -0.019 0.000 1.351 522 M HN 0.460 nan 8.290 nan 0.000 0.404 523 E N -0.780 119.446 120.200 0.044 0.000 2.077 523 E HA -0.229 4.122 4.350 0.002 0.000 0.193 523 E C 2.159 178.844 176.600 0.142 0.000 0.989 523 E CA 1.146 57.581 56.400 0.058 0.000 0.800 523 E CB -0.139 29.564 29.700 0.005 0.000 0.746 523 E HN 0.605 nan 8.360 nan 0.000 0.452 524 H N 0.084 119.175 119.070 0.034 0.000 2.363 524 H HA -0.064 4.492 4.556 0.001 0.000 0.301 524 H C 2.203 177.572 175.328 0.067 0.000 1.074 524 H CA 1.205 57.278 56.048 0.042 0.000 1.354 524 H CB 0.107 29.880 29.762 0.018 0.000 1.397 524 H HN 0.193 nan 8.280 nan 0.000 0.516 525 L N -0.117 121.080 121.223 -0.042 0.000 2.005 525 L HA -0.221 4.120 4.340 0.002 0.000 0.207 525 L C 2.635 179.503 176.870 -0.003 0.000 1.072 525 L CA 1.422 56.216 54.840 -0.077 0.000 0.744 525 L CB -0.765 41.322 42.059 0.047 0.000 0.895 525 L HN 0.286 nan 8.230 nan 0.000 0.433 526 Y N 1.146 121.434 120.300 -0.020 0.000 2.193 526 Y HA -0.342 4.209 4.550 0.001 0.000 0.285 526 Y C 2.858 178.747 175.900 -0.020 0.000 1.166 526 Y CA 1.724 59.822 58.100 -0.003 0.000 1.181 526 Y CB -0.288 38.181 38.460 0.016 0.000 0.976 526 Y HN 0.287 nan 8.280 nan 0.000 0.520 527 S N -0.944 114.866 115.700 0.183 0.000 2.515 527 S HA -0.124 4.347 4.470 0.002 0.000 0.231 527 S C 1.744 176.328 174.600 -0.027 0.000 0.987 527 S CA 0.973 59.242 58.200 0.114 0.000 0.936 527 S CB -0.543 62.741 63.200 0.140 0.000 0.766 527 S HN 0.575 nan 8.310 nan 0.000 0.528 528 M N 1.345 120.883 119.600 -0.103 0.000 2.248 528 M HA 0.143 4.623 4.480 0.002 0.000 0.265 528 M C 1.734 177.959 176.300 -0.127 0.000 1.079 528 M CA 1.039 56.267 55.300 -0.120 0.000 1.150 528 M CB -0.663 31.838 32.600 -0.164 0.000 1.366 528 M HN 0.479 nan 8.290 nan 0.000 0.433 529 K N 0.000 120.292 120.400 -0.180 0.000 2.780 529 K HA 0.000 4.321 4.320 0.002 0.000 0.191 529 K CA 0.000 56.154 56.287 -0.223 0.000 0.838 529 K CB 0.000 32.314 32.500 -0.310 0.000 1.064 529 K HN 0.000 nan 8.250 nan 0.000 0.543