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 2b1z_1_B DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPT RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLEXAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKXVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFLXX XXKSLEXKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKXKNVV PLSDLLLEML DAH 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 0.000 174.619 174.600 0.032 0.000 1.055 305 S CA 0.000 58.218 58.200 0.029 0.000 1.107 305 S CB 0.000 63.258 63.200 0.097 0.000 0.593 306 L N 2.071 123.306 121.223 0.021 0.000 2.291 306 L HA 0.146 4.502 4.340 0.026 0.000 0.214 306 L C 2.623 179.500 176.870 0.011 0.000 1.120 306 L CA 1.651 56.498 54.840 0.011 0.000 0.799 306 L CB -0.574 41.488 42.059 0.004 0.000 0.925 306 L HN 1.021 nan 8.230 nan 0.000 0.446 307 A N -0.141 122.694 122.820 0.025 0.000 1.902 307 A HA -0.191 4.145 4.320 0.026 0.000 0.217 307 A C 2.070 179.653 177.584 -0.001 0.000 1.181 307 A CA 1.539 53.583 52.037 0.011 0.000 0.623 307 A CB -0.690 18.323 19.000 0.023 0.000 0.818 307 A HN 0.460 nan 8.150 nan 0.000 0.443 308 L N -0.192 121.040 121.223 0.014 0.000 2.465 308 L HA -0.045 4.311 4.340 0.026 0.000 0.224 308 L C 1.965 178.834 176.870 -0.002 0.000 1.145 308 L CA 0.943 55.786 54.840 0.004 0.000 0.834 308 L CB -0.127 41.946 42.059 0.023 0.000 0.944 308 L HN 0.310 nan 8.230 nan 0.000 0.451 309 S N -0.722 114.976 115.700 -0.002 0.000 2.503 309 S HA 0.212 4.697 4.470 0.026 0.000 0.215 309 S C 0.846 175.436 174.600 -0.017 0.000 1.003 309 S CA -0.295 57.901 58.200 -0.007 0.000 0.910 309 S CB 0.158 63.357 63.200 -0.003 0.000 0.790 309 S HN 0.153 nan 8.310 nan 0.000 0.514 310 L N 3.138 124.349 121.223 -0.020 0.000 2.483 310 L HA 0.096 4.452 4.340 0.026 0.000 0.276 310 L C 1.306 178.147 176.870 -0.047 0.000 1.213 310 L CA -0.249 54.573 54.840 -0.031 0.000 0.843 310 L CB 0.196 42.236 42.059 -0.032 0.000 1.107 310 L HN 0.252 nan 8.230 nan 0.000 0.487 311 T N -0.495 114.023 114.554 -0.060 0.000 2.754 311 T HA 0.334 4.700 4.350 0.026 0.000 0.286 311 T C 1.107 175.724 174.700 -0.138 0.000 0.997 311 T CA -0.194 61.849 62.100 -0.096 0.000 0.982 311 T CB 1.271 70.082 68.868 -0.095 0.000 1.027 311 T HN 0.633 nan 8.240 nan 0.000 0.529 312 A N 0.464 123.135 122.820 -0.247 0.000 1.898 312 A HA -0.035 4.301 4.320 0.026 0.000 0.216 312 A C 2.059 179.497 177.584 -0.242 0.000 1.181 312 A CA 1.486 53.336 52.037 -0.312 0.000 0.620 312 A CB -1.047 17.572 19.000 -0.634 0.000 0.819 312 A HN 0.890 nan 8.150 nan 0.000 0.442 313 D N -0.292 119.954 120.400 -0.257 0.000 2.123 313 D HA -0.161 4.495 4.640 0.026 0.000 0.196 313 D C 2.147 178.420 176.300 -0.046 0.000 0.992 313 D CA 1.482 55.434 54.000 -0.081 0.000 0.833 313 D CB -0.368 40.413 40.800 -0.031 0.000 0.954 313 D HN 0.627 nan 8.370 nan 0.000 0.455 314 Q N -0.512 119.253 119.800 -0.059 0.000 2.123 314 Q HA -0.093 4.263 4.340 0.026 0.000 0.199 314 Q C 2.086 178.066 176.000 -0.034 0.000 0.966 314 Q CA 0.811 56.592 55.803 -0.036 0.000 0.845 314 Q CB -0.076 28.640 28.738 -0.035 0.000 0.907 314 Q HN 0.181 nan 8.270 nan 0.000 0.439 315 M N 0.165 119.736 119.600 -0.049 0.000 2.086 315 M HA -0.136 4.360 4.480 0.026 0.000 0.261 315 M C 1.850 178.133 176.300 -0.029 0.000 1.067 315 M CA 1.520 56.795 55.300 -0.042 0.000 1.116 315 M CB -0.224 32.345 32.600 -0.052 0.000 1.348 315 M HN -0.014 nan 8.290 nan 0.000 0.407 316 V N -0.314 119.586 119.914 -0.022 0.000 2.295 316 V HA -0.241 3.894 4.120 0.026 0.000 0.246 316 V C 2.347 178.442 176.094 0.003 0.000 1.049 316 V CA 2.089 64.386 62.300 -0.005 0.000 1.024 316 V CB -1.269 30.564 31.823 0.017 0.000 0.648 316 V HN 0.565 nan 8.190 nan 0.000 0.447 317 S N 0.382 116.085 115.700 0.005 0.000 2.374 317 S HA -0.235 4.250 4.470 0.026 0.000 0.227 317 S C 2.223 176.830 174.600 0.012 0.000 1.037 317 S CA 1.583 59.790 58.200 0.012 0.000 1.024 317 S CB -0.588 62.618 63.200 0.010 0.000 0.861 317 S HN 0.667 nan 8.310 nan 0.000 0.456 318 A N 1.361 124.182 122.820 0.001 0.000 1.877 318 A HA -0.040 4.295 4.320 0.026 0.000 0.216 318 A C 2.054 179.642 177.584 0.007 0.000 1.186 318 A CA 1.233 53.269 52.037 -0.002 0.000 0.620 318 A CB -0.682 18.308 19.000 -0.018 0.000 0.822 318 A HN 0.364 nan 8.150 nan 0.000 0.443 319 L N -0.333 120.892 121.223 0.004 0.000 2.017 319 L HA -0.114 4.241 4.340 0.026 0.000 0.208 319 L C 2.532 179.439 176.870 0.063 0.000 1.073 319 L CA 1.468 56.324 54.840 0.028 0.000 0.745 319 L CB -1.090 40.969 42.059 0.001 0.000 0.894 319 L HN 0.378 nan 8.230 nan 0.000 0.432 320 L N -1.032 120.215 121.223 0.040 0.000 2.046 320 L HA -0.232 4.124 4.340 0.026 0.000 0.208 320 L C 2.177 179.090 176.870 0.072 0.000 1.077 320 L CA 1.226 56.097 54.840 0.052 0.000 0.747 320 L CB -0.586 41.498 42.059 0.041 0.000 0.896 320 L HN 0.307 nan 8.230 nan 0.000 0.432 321 D N 0.018 120.456 120.400 0.062 0.000 2.219 321 D HA -0.101 4.554 4.640 0.026 0.000 0.205 321 D C 1.996 178.352 176.300 0.093 0.000 0.970 321 D CA 1.271 55.311 54.000 0.067 0.000 0.851 321 D CB 0.310 41.138 40.800 0.047 0.000 0.943 321 D HN 0.327 nan 8.370 nan 0.000 0.488 322 A N 0.636 123.527 122.820 0.119 0.000 2.208 322 A HA -0.042 4.294 4.320 0.026 0.000 0.209 322 A C 0.916 178.692 177.584 0.320 0.000 1.161 322 A CA 0.155 52.305 52.037 0.189 0.000 0.782 322 A CB 0.107 19.186 19.000 0.132 0.000 0.816 322 A HN -0.040 nan 8.150 nan 0.000 0.477 323 E N 1.765 122.094 120.200 0.215 0.000 2.529 323 E HA 0.088 4.454 4.350 0.026 0.000 0.259 323 E C -2.099 174.568 176.600 0.112 0.000 0.966 323 E CA -0.998 55.484 56.400 0.137 0.000 0.937 323 E CB 0.344 30.101 29.700 0.095 0.000 0.923 323 E HN 0.383 nan 8.360 nan 0.000 0.468 324 P HA 0.251 nan 4.420 nan 0.000 0.276 324 P C -2.350 174.940 177.300 -0.017 0.000 1.252 324 P CA -1.152 61.970 63.100 0.037 0.000 0.802 324 P CB -0.163 31.529 31.700 -0.012 0.000 1.035 325 P HA 0.339 nan 4.420 nan 0.000 0.276 325 P C -0.340 176.903 177.300 -0.096 0.000 1.261 325 P CA -0.315 62.737 63.100 -0.081 0.000 0.800 325 P CB 0.666 32.294 31.700 -0.119 0.000 1.066 326 I N 1.013 121.560 120.570 -0.038 0.000 2.301 326 I HA 0.166 4.352 4.170 0.026 0.000 0.292 326 I C 0.697 176.792 176.117 -0.036 0.000 1.046 326 I CA -0.432 60.839 61.300 -0.048 0.000 1.282 326 I CB 0.186 38.157 38.000 -0.049 0.000 1.409 326 I HN 0.074 nan 8.210 nan 0.000 0.484 327 L N 6.232 127.428 121.223 -0.046 0.000 2.439 327 L HA 0.386 4.742 4.340 0.026 0.000 0.259 327 L C -0.568 176.318 176.870 0.025 0.000 1.129 327 L CA -0.641 54.222 54.840 0.039 0.000 0.803 327 L CB 0.559 42.638 42.059 0.035 0.000 1.161 327 L HN 0.397 nan 8.230 nan 0.000 0.462 328 Y N -0.254 120.068 120.300 0.036 0.000 2.419 328 Y HA 0.202 4.768 4.550 0.027 0.000 0.328 328 Y C 0.722 176.667 175.900 0.075 0.000 1.162 328 Y CA 0.028 58.161 58.100 0.055 0.000 1.174 328 Y CB 1.999 40.490 38.460 0.050 0.000 1.228 328 Y HN 0.533 nan 8.280 nan 0.000 0.473 329 S N 0.969 116.796 115.700 0.213 0.000 2.617 329 S HA 0.077 4.562 4.470 0.026 0.000 0.269 329 S C 0.376 175.108 174.600 0.220 0.000 1.292 329 S CA -0.678 57.639 58.200 0.194 0.000 1.010 329 S CB 0.434 63.748 63.200 0.190 0.000 0.944 329 S HN 0.759 nan 8.310 nan 0.000 0.536 330 E N 2.311 122.619 120.200 0.179 0.000 2.349 330 E HA 0.065 4.431 4.350 0.026 0.000 0.201 330 E C -0.688 176.008 176.600 0.160 0.000 1.087 330 E CA -0.571 55.914 56.400 0.143 0.000 1.128 330 E CB -0.223 29.535 29.700 0.097 0.000 1.188 330 E HN 0.637 nan 8.360 nan 0.000 0.445 331 Y N 2.647 122.997 120.300 0.084 0.000 2.721 331 Y HA -0.030 4.536 4.550 0.027 0.000 0.329 331 Y C -0.281 175.629 175.900 0.017 0.000 1.211 331 Y CA -0.523 57.616 58.100 0.066 0.000 1.512 331 Y CB 0.447 38.970 38.460 0.106 0.000 1.249 331 Y HN 0.020 nan 8.280 nan 0.000 0.549 332 D N 9.284 129.411 120.400 -0.455 0.000 2.441 332 D HA 0.229 4.885 4.640 0.026 0.000 0.221 332 D C -1.967 173.733 176.300 -1.000 0.000 1.156 332 D CA -2.330 51.349 54.000 -0.535 0.000 0.896 332 D CB 0.941 41.583 40.800 -0.263 0.000 1.028 332 D HN 0.396 nan 8.370 nan 0.000 0.509 333 P HA -0.039 nan 4.420 nan 0.000 0.239 333 P C 0.411 177.468 177.300 -0.405 0.000 1.184 333 P CA 0.628 63.155 63.100 -0.955 0.000 0.760 333 P CB -0.016 31.467 31.700 -0.362 0.000 0.884 334 T N -4.449 109.899 114.554 -0.344 0.000 3.182 334 T HA 0.327 4.692 4.350 0.026 0.000 0.277 334 T C 0.481 175.080 174.700 -0.168 0.000 1.013 334 T CA -0.483 61.505 62.100 -0.187 0.000 0.900 334 T CB 0.355 69.144 68.868 -0.133 0.000 1.098 334 T HN -0.041 nan 8.240 nan 0.000 0.543 335 R N 1.706 122.072 120.500 -0.224 0.000 2.807 335 R HA 0.624 4.980 4.340 0.026 0.000 0.276 335 R C -2.916 173.283 176.300 -0.168 0.000 0.979 335 R CA -2.010 53.995 56.100 -0.159 0.000 0.928 335 R CB 1.654 31.867 30.300 -0.144 0.000 1.191 335 R HN 0.120 nan 8.270 nan 0.000 0.471 336 P HA 0.201 nan 4.420 nan 0.000 0.284 336 P C -0.873 176.406 177.300 -0.036 0.000 1.253 336 P CA -0.198 62.854 63.100 -0.080 0.000 0.800 336 P CB 0.511 32.203 31.700 -0.013 0.000 0.961 337 F N 1.159 121.152 119.950 0.071 0.000 2.518 337 F HA 0.171 4.715 4.527 0.028 0.000 0.359 337 F C 1.599 177.406 175.800 0.011 0.000 1.118 337 F CA 0.492 58.515 58.000 0.039 0.000 1.287 337 F CB 0.708 39.707 39.000 -0.003 0.000 1.132 337 F HN 0.353 nan 8.300 nan 0.000 0.587 338 S N 1.403 117.246 115.700 0.239 0.000 2.709 338 S HA 0.270 4.756 4.470 0.026 0.000 0.302 338 S C 0.675 175.315 174.600 0.066 0.000 1.127 338 S CA -0.827 57.441 58.200 0.113 0.000 0.905 338 S CB 1.707 64.952 63.200 0.075 0.000 1.151 338 S HN 0.763 nan 8.310 nan 0.000 0.510 339 E N 0.680 120.889 120.200 0.015 0.000 2.058 339 E HA -0.186 4.180 4.350 0.026 0.000 0.194 339 E C 2.040 178.637 176.600 -0.006 0.000 0.997 339 E CA 1.507 57.895 56.400 -0.020 0.000 0.801 339 E CB -0.581 29.105 29.700 -0.024 0.000 0.746 339 E HN 0.773 nan 8.360 nan 0.000 0.450 340 A N 0.838 123.665 122.820 0.012 0.000 1.902 340 A HA -0.210 4.126 4.320 0.026 0.000 0.217 340 A C 2.380 179.987 177.584 0.039 0.000 1.181 340 A CA 2.275 54.322 52.037 0.017 0.000 0.623 340 A CB -0.821 18.189 19.000 0.016 0.000 0.818 340 A HN 0.480 nan 8.150 nan 0.000 0.443 341 S N -0.837 114.909 115.700 0.076 0.000 2.387 341 S HA -0.146 4.340 4.470 0.026 0.000 0.226 341 S C 2.100 176.785 174.600 0.141 0.000 1.026 341 S CA 1.514 59.788 58.200 0.122 0.000 0.972 341 S CB -0.538 62.764 63.200 0.169 0.000 0.814 341 S HN 0.544 nan 8.310 nan 0.000 0.477 342 M N 0.505 120.165 119.600 0.099 0.000 2.086 342 M HA -0.022 4.473 4.480 0.026 0.000 0.261 342 M C 2.135 178.389 176.300 -0.075 0.000 1.067 342 M CA 1.595 56.859 55.300 -0.061 0.000 1.116 342 M CB -0.249 32.172 32.600 -0.298 0.000 1.348 342 M HN 0.231 nan 8.290 nan 0.000 0.407 343 M N 0.148 119.721 119.600 -0.044 0.000 2.149 343 M HA -0.097 4.398 4.480 0.026 0.000 0.261 343 M C 2.280 178.582 176.300 0.003 0.000 1.064 343 M CA 1.796 57.084 55.300 -0.021 0.000 1.102 343 M CB -2.042 30.556 32.600 -0.003 0.000 1.369 343 M HN 0.514 nan 8.290 nan 0.000 0.408 344 G N 0.049 108.862 108.800 0.022 0.000 2.421 344 G HA2 -0.177 3.799 3.960 0.026 0.000 0.216 344 G HA3 -0.177 3.799 3.960 0.026 0.000 0.216 344 G C 1.693 176.620 174.900 0.046 0.000 1.171 344 G CA 0.525 45.648 45.100 0.038 0.000 0.775 344 G HN 0.408 nan 8.290 nan 0.000 0.543 345 L N -0.121 121.135 121.223 0.056 0.000 2.017 345 L HA -0.037 4.319 4.340 0.026 0.000 0.208 345 L C 2.950 179.828 176.870 0.012 0.000 1.073 345 L CA 0.716 55.594 54.840 0.063 0.000 0.745 345 L CB -0.402 41.717 42.059 0.100 0.000 0.894 345 L HN 0.203 nan 8.230 nan 0.000 0.432 346 L N -0.694 120.496 121.223 -0.055 0.000 2.056 346 L HA -0.161 4.195 4.340 0.026 0.000 0.207 346 L C 2.817 179.705 176.870 0.029 0.000 1.078 346 L CA 1.800 56.587 54.840 -0.088 0.000 0.749 346 L CB -0.963 40.978 42.059 -0.197 0.000 0.901 346 L HN 0.447 nan 8.230 nan 0.000 0.433 347 T N -3.536 111.044 114.554 0.044 0.000 2.942 347 T HA -0.156 4.210 4.350 0.026 0.000 0.265 347 T C 1.783 176.524 174.700 0.068 0.000 1.062 347 T CA 1.036 63.181 62.100 0.075 0.000 1.139 347 T CB -0.461 68.446 68.868 0.065 0.000 0.883 347 T HN 0.260 nan 8.240 nan 0.000 0.468 348 N N 1.280 120.016 118.700 0.060 0.000 2.104 348 N HA -0.113 4.642 4.740 0.026 0.000 0.190 348 N C 1.962 177.520 175.510 0.081 0.000 1.024 348 N CA 1.490 54.578 53.050 0.064 0.000 0.853 348 N CB -0.417 38.110 38.487 0.066 0.000 1.008 348 N HN 0.393 nan 8.380 nan 0.000 0.424 349 L N 1.402 122.679 121.223 0.089 0.000 2.017 349 L HA -0.014 4.341 4.340 0.026 0.000 0.208 349 L C 2.463 179.407 176.870 0.123 0.000 1.073 349 L CA 2.041 56.946 54.840 0.108 0.000 0.745 349 L CB -1.078 41.047 42.059 0.110 0.000 0.894 349 L HN 0.206 nan 8.230 nan 0.000 0.432 350 A N -0.640 122.262 122.820 0.137 0.000 1.883 350 A HA -0.329 4.006 4.320 0.026 0.000 0.217 350 A C 2.090 179.746 177.584 0.120 0.000 1.186 350 A CA 2.114 54.252 52.037 0.169 0.000 0.624 350 A CB -1.193 17.944 19.000 0.228 0.000 0.822 350 A HN 0.633 nan 8.150 nan 0.000 0.444 351 D N -1.059 119.387 120.400 0.077 0.000 2.104 351 D HA -0.165 4.490 4.640 0.026 0.000 0.194 351 D C 2.175 178.514 176.300 0.065 0.000 0.994 351 D CA 1.529 55.551 54.000 0.037 0.000 0.830 351 D CB -0.101 40.713 40.800 0.025 0.000 0.959 351 D HN 0.431 nan 8.370 nan 0.000 0.452 352 R N -0.085 120.473 120.500 0.098 0.000 2.092 352 R HA -0.036 4.319 4.340 0.026 0.000 0.231 352 R C 2.328 178.758 176.300 0.216 0.000 1.119 352 R CA 1.188 57.372 56.100 0.140 0.000 0.970 352 R CB -0.107 30.283 30.300 0.149 0.000 0.864 352 R HN 0.381 nan 8.270 nan 0.000 0.440 353 E N 0.602 120.912 120.200 0.183 0.000 2.150 353 E HA -0.159 4.206 4.350 0.026 0.000 0.193 353 E C 2.007 178.720 176.600 0.188 0.000 0.985 353 E CA 0.762 57.277 56.400 0.192 0.000 0.814 353 E CB -0.022 29.759 29.700 0.134 0.000 0.752 353 E HN 0.307 nan 8.360 nan 0.000 0.466 354 L N 0.559 121.864 121.223 0.137 0.000 2.042 354 L HA -0.214 4.142 4.340 0.026 0.000 0.210 354 L C 2.475 179.397 176.870 0.087 0.000 1.076 354 L CA 0.881 55.781 54.840 0.099 0.000 0.749 354 L CB -0.514 41.551 42.059 0.009 0.000 0.893 354 L HN 0.068 nan 8.230 nan 0.000 0.432 355 V N -0.875 119.072 119.914 0.054 0.000 2.287 355 V HA -0.338 3.797 4.120 0.026 0.000 0.248 355 V C 2.455 178.530 176.094 -0.031 0.000 1.053 355 V CA 1.818 64.106 62.300 -0.020 0.000 1.027 355 V CB -0.919 30.846 31.823 -0.097 0.000 0.646 355 V HN 0.482 nan 8.190 nan 0.000 0.447 356 H N -1.083 118.034 119.070 0.079 0.000 2.423 356 H HA -0.074 4.497 4.556 0.026 0.000 0.297 356 H C 2.243 177.655 175.328 0.140 0.000 1.075 356 H CA 1.912 58.017 56.048 0.096 0.000 1.342 356 H CB -0.045 29.764 29.762 0.078 0.000 1.395 356 H HN 0.399 nan 8.280 nan 0.000 0.530 357 M N 0.555 120.303 119.600 0.246 0.000 2.132 357 M HA -0.125 4.370 4.480 0.026 0.000 0.263 357 M C 2.067 178.555 176.300 0.312 0.000 1.065 357 M CA 1.342 56.808 55.300 0.277 0.000 1.122 357 M CB -0.066 32.658 32.600 0.206 0.000 1.365 357 M HN 0.089 nan 8.290 nan 0.000 0.411 358 I N 0.928 121.604 120.570 0.177 0.000 2.163 358 I HA -0.357 3.829 4.170 0.026 0.000 0.243 358 I C 1.604 177.768 176.117 0.079 0.000 1.085 358 I CA 1.786 63.152 61.300 0.110 0.000 1.347 358 I CB -0.589 37.458 38.000 0.078 0.000 1.044 358 I HN 0.414 nan 8.210 nan 0.000 0.408 359 N N -0.431 118.329 118.700 0.100 0.000 2.244 359 N HA -0.222 4.533 4.740 0.026 0.000 0.183 359 N C 1.474 177.047 175.510 0.105 0.000 1.016 359 N CA 1.041 54.140 53.050 0.082 0.000 0.866 359 N CB -0.277 38.250 38.487 0.067 0.000 0.980 359 N HN 0.469 nan 8.380 nan 0.000 0.430 360 W N 2.002 123.290 121.300 -0.021 0.000 2.355 360 W HA -0.057 4.617 4.660 0.024 0.000 0.309 360 W C 2.251 178.681 176.519 -0.148 0.000 1.206 360 W CA 1.651 58.964 57.345 -0.052 0.000 1.284 360 W CB -0.543 28.896 29.460 -0.035 0.000 1.145 360 W HN 0.013 nan 8.180 nan 0.000 0.502 361 A N 1.006 123.523 122.820 -0.505 0.000 1.908 361 A HA -0.254 4.082 4.320 0.026 0.000 0.218 361 A C 1.960 178.952 177.584 -0.987 0.000 1.181 361 A CA 2.134 53.433 52.037 -1.230 0.000 0.627 361 A CB -0.861 17.483 19.000 -1.094 0.000 0.818 361 A HN 0.432 nan 8.150 nan 0.000 0.445 362 K N -0.816 119.347 120.400 -0.395 0.000 2.281 362 K HA -0.091 4.245 4.320 0.026 0.000 0.203 362 K C 1.671 178.214 176.600 -0.096 0.000 1.046 362 K CA 1.089 57.346 56.287 -0.050 0.000 0.938 362 K CB -0.101 32.418 32.500 0.031 0.000 0.737 362 K HN 0.397 nan 8.250 nan 0.000 0.458 363 R N 0.432 120.786 120.500 -0.243 0.000 2.362 363 R HA 0.113 4.468 4.340 0.026 0.000 0.227 363 R C -0.119 176.020 176.300 -0.269 0.000 0.905 363 R CA -0.029 55.959 56.100 -0.187 0.000 1.067 363 R CB 0.621 30.852 30.300 -0.116 0.000 1.078 363 R HN -0.093 nan 8.270 nan 0.000 0.516 364 V N 4.486 124.123 119.914 -0.462 0.000 2.439 364 V HA 0.095 4.231 4.120 0.026 0.000 0.271 364 V C -2.079 173.923 176.094 -0.154 0.000 1.040 364 V CA -1.525 60.531 62.300 -0.407 0.000 1.002 364 V CB 0.767 32.197 31.823 -0.655 0.000 1.000 364 V HN -0.018 nan 8.190 nan 0.000 0.477 365 P HA 0.134 nan 4.420 nan 0.000 0.260 365 P C 1.007 178.307 177.300 0.000 0.000 1.172 365 P CA 1.534 64.613 63.100 -0.036 0.000 0.760 365 P CB 0.398 32.074 31.700 -0.040 0.000 0.773 366 G N 2.519 111.354 108.800 0.058 0.000 2.213 366 G HA2 -0.362 3.614 3.960 0.026 0.000 0.236 366 G HA3 -0.362 3.614 3.960 0.026 0.000 0.236 366 G C 0.774 175.784 174.900 0.183 0.000 0.991 366 G CA 0.160 45.341 45.100 0.135 0.000 0.629 366 G HN 0.511 nan 8.290 nan 0.000 0.517 367 F N 1.964 121.894 119.950 -0.033 0.000 2.206 367 F HA 0.117 4.658 4.527 0.025 0.000 0.298 367 F C 2.543 178.331 175.800 -0.020 0.000 1.090 367 F CA 2.429 60.401 58.000 -0.047 0.000 1.323 367 F CB 0.075 38.991 39.000 -0.140 0.000 1.028 367 F HN 0.394 nan 8.300 nan 0.000 0.492 368 V N -2.903 117.064 119.914 0.088 0.000 3.510 368 V HA -0.052 4.084 4.120 0.026 0.000 0.270 368 V C 1.306 177.357 176.094 -0.071 0.000 1.201 368 V CA 1.341 63.635 62.300 -0.010 0.000 1.166 368 V CB -0.802 31.053 31.823 0.054 0.000 0.825 368 V HN 0.156 nan 8.190 nan 0.000 0.484 369 D N 0.532 120.898 120.400 -0.057 0.000 2.269 369 D HA 0.096 4.751 4.640 0.026 0.000 0.208 369 D C 0.809 176.987 176.300 -0.205 0.000 0.963 369 D CA 0.503 54.423 54.000 -0.134 0.000 0.864 369 D CB 0.042 40.748 40.800 -0.157 0.000 0.936 369 D HN 0.357 nan 8.370 nan 0.000 0.505 370 L N 1.310 122.416 121.223 -0.195 0.000 2.464 370 L HA 0.110 4.465 4.340 0.026 0.000 0.264 370 L C 1.369 178.114 176.870 -0.209 0.000 1.199 370 L CA -0.150 54.553 54.840 -0.229 0.000 0.818 370 L CB 0.376 42.233 42.059 -0.337 0.000 1.102 370 L HN -0.013 nan 8.230 nan 0.000 0.473 371 T N -0.720 113.737 114.554 -0.161 0.000 2.802 371 T HA 0.113 4.479 4.350 0.026 0.000 0.305 371 T C 1.149 175.802 174.700 -0.078 0.000 1.053 371 T CA -0.473 61.570 62.100 -0.095 0.000 1.058 371 T CB 0.404 69.243 68.868 -0.048 0.000 0.988 371 T HN 0.455 nan 8.240 nan 0.000 0.539 372 L N 0.394 121.604 121.223 -0.022 0.000 2.093 372 L HA 0.028 4.384 4.340 0.026 0.000 0.208 372 L C 2.467 179.371 176.870 0.056 0.000 1.085 372 L CA 1.947 56.790 54.840 0.004 0.000 0.755 372 L CB -1.323 40.753 42.059 0.027 0.000 0.904 372 L HN 0.981 nan 8.230 nan 0.000 0.435 373 H N -0.936 118.136 119.070 0.004 0.000 2.389 373 H HA -0.130 4.442 4.556 0.026 0.000 0.299 373 H C 1.708 177.108 175.328 0.119 0.000 1.081 373 H CA 2.040 58.118 56.048 0.051 0.000 1.345 373 H CB 0.104 29.887 29.762 0.035 0.000 1.393 373 H HN 0.364 nan 8.280 nan 0.000 0.520 374 D N -0.080 120.414 120.400 0.156 0.000 2.149 374 D HA -0.122 4.533 4.640 0.026 0.000 0.201 374 D C 2.128 178.522 176.300 0.156 0.000 0.972 374 D CA 0.895 55.036 54.000 0.236 0.000 0.835 374 D CB -0.191 40.609 40.800 -0.000 0.000 0.966 374 D HN 0.548 nan 8.370 nan 0.000 0.476 375 Q N 0.140 119.904 119.800 -0.059 0.000 2.096 375 Q HA -0.110 4.245 4.340 0.026 0.000 0.204 375 Q C 2.295 178.391 176.000 0.160 0.000 0.982 375 Q CA 0.915 56.650 55.803 -0.113 0.000 0.850 375 Q CB -0.025 28.579 28.738 -0.222 0.000 0.901 375 Q HN 0.164 nan 8.270 nan 0.000 0.422 376 V N 0.184 120.150 119.914 0.087 0.000 2.295 376 V HA -0.290 3.845 4.120 0.026 0.000 0.246 376 V C 2.145 178.280 176.094 0.069 0.000 1.049 376 V CA 2.312 64.653 62.300 0.067 0.000 1.024 376 V CB -0.633 31.180 31.823 -0.015 0.000 0.648 376 V HN 0.436 nan 8.190 nan 0.000 0.447 377 H N -0.033 119.002 119.070 -0.058 0.000 2.319 377 H HA -0.140 4.430 4.556 0.024 0.000 0.299 377 H C 2.062 177.364 175.328 -0.043 0.000 1.092 377 H CA 2.092 58.075 56.048 -0.107 0.000 1.302 377 H CB -0.285 29.356 29.762 -0.202 0.000 1.373 377 H HN 0.308 nan 8.280 nan 0.000 0.497 378 L N -0.358 120.884 121.223 0.032 0.000 2.012 378 L HA -0.202 4.154 4.340 0.026 0.000 0.210 378 L C 2.642 179.564 176.870 0.087 0.000 1.073 378 L CA 1.343 56.212 54.840 0.047 0.000 0.748 378 L CB -0.520 41.709 42.059 0.282 0.000 0.891 378 L HN 0.319 nan 8.230 nan 0.000 0.431 379 L N -0.688 120.646 121.223 0.186 0.000 2.056 379 L HA -0.134 4.222 4.340 0.026 0.000 0.207 379 L C 1.494 178.503 176.870 0.231 0.000 1.078 379 L CA 0.675 55.643 54.840 0.213 0.000 0.749 379 L CB -0.292 41.898 42.059 0.218 0.000 0.901 379 L HN 0.275 nan 8.230 nan 0.000 0.433 383 W N 0.249 121.594 121.300 0.075 0.000 2.318 383 W HA -0.201 4.477 4.660 0.029 0.000 0.313 383 W C 1.149 177.687 176.519 0.032 0.000 1.221 383 W CA 1.692 59.074 57.345 0.062 0.000 1.266 383 W CB -1.130 28.373 29.460 0.072 0.000 1.150 383 W HN 0.337 nan 8.180 nan 0.000 0.496 384 L N 1.805 122.398 121.223 -1.050 0.000 2.109 384 L HA -0.067 4.289 4.340 0.026 0.000 0.207 384 L C 2.648 179.285 176.870 -0.389 0.000 1.086 384 L CA 2.051 56.334 54.840 -0.929 0.000 0.760 384 L CB -0.965 40.287 42.059 -1.344 0.000 0.910 384 L HN -0.016 nan 8.230 nan 0.000 0.437 385 E N -0.337 119.683 120.200 -0.300 0.000 2.085 385 E HA -0.265 4.101 4.350 0.026 0.000 0.194 385 E C 2.228 178.782 176.600 -0.075 0.000 0.994 385 E CA 1.863 58.178 56.400 -0.141 0.000 0.801 385 E CB -0.256 29.393 29.700 -0.084 0.000 0.743 385 E HN 0.554 nan 8.360 nan 0.000 0.453 386 I N 0.908 121.444 120.570 -0.055 0.000 2.202 386 I HA -0.273 3.912 4.170 0.026 0.000 0.242 386 I C 2.367 178.455 176.117 -0.047 0.000 1.091 386 I CA 0.908 62.177 61.300 -0.052 0.000 1.368 386 I CB -0.200 37.782 38.000 -0.031 0.000 1.058 386 I HN 0.102 nan 8.210 nan 0.000 0.410 387 L N -0.305 120.910 121.223 -0.013 0.000 2.079 387 L HA -0.246 4.110 4.340 0.026 0.000 0.210 387 L C 2.630 179.484 176.870 -0.027 0.000 1.081 387 L CA 1.530 56.377 54.840 0.012 0.000 0.752 387 L CB -0.422 41.687 42.059 0.084 0.000 0.896 387 L HN 0.301 nan 8.230 nan 0.000 0.433 388 M N -0.858 118.705 119.600 -0.062 0.000 2.156 388 M HA -0.213 4.283 4.480 0.026 0.000 0.264 388 M C 2.368 178.638 176.300 -0.049 0.000 1.067 388 M CA 1.679 56.925 55.300 -0.091 0.000 1.131 388 M CB -0.214 32.319 32.600 -0.111 0.000 1.368 388 M HN 0.209 nan 8.290 nan 0.000 0.416 389 I N 0.171 120.764 120.570 0.038 0.000 2.286 389 I HA -0.199 3.987 4.170 0.026 0.000 0.248 389 I C 2.220 178.535 176.117 0.330 0.000 1.115 389 I CA 1.493 62.914 61.300 0.202 0.000 1.392 389 I CB -0.373 37.789 38.000 0.271 0.000 1.065 389 I HN 0.301 nan 8.210 nan 0.000 0.418 390 G N 1.000 109.945 108.800 0.241 0.000 2.446 390 G HA2 -0.320 3.656 3.960 0.026 0.000 0.217 390 G HA3 -0.320 3.656 3.960 0.026 0.000 0.217 390 G C 1.566 176.495 174.900 0.048 0.000 1.168 390 G CA 1.003 46.239 45.100 0.227 0.000 0.771 390 G HN 0.407 nan 8.290 nan 0.000 0.551 391 L N 0.798 121.976 121.223 -0.074 0.000 2.012 391 L HA -0.045 4.311 4.340 0.026 0.000 0.210 391 L C 2.896 179.609 176.870 -0.262 0.000 1.073 391 L CA 1.611 56.300 54.840 -0.252 0.000 0.748 391 L CB -0.596 41.213 42.059 -0.417 0.000 0.891 391 L HN 0.084 nan 8.230 nan 0.000 0.431 392 V N -0.697 119.095 119.914 -0.203 0.000 2.343 392 V HA -0.307 3.828 4.120 0.026 0.000 0.247 392 V C 2.193 178.227 176.094 -0.100 0.000 1.051 392 V CA 2.076 64.226 62.300 -0.251 0.000 1.036 392 V CB -0.986 30.593 31.823 -0.407 0.000 0.654 392 V HN 0.767 nan 8.190 nan 0.000 0.451 393 W N 1.458 122.664 121.300 -0.158 0.000 2.333 393 W HA -0.215 4.460 4.660 0.025 0.000 0.316 393 W C 2.551 178.911 176.519 -0.265 0.000 1.215 393 W CA 1.779 58.960 57.345 -0.274 0.000 1.278 393 W CB -0.284 28.581 29.460 -0.991 0.000 1.154 393 W HN 0.170 nan 8.180 nan 0.000 0.486 394 R N 0.146 120.426 120.500 -0.366 0.000 2.152 394 R HA -0.103 4.252 4.340 0.026 0.000 0.232 394 R C 2.110 178.239 176.300 -0.286 0.000 1.117 394 R CA 1.687 57.558 56.100 -0.381 0.000 0.981 394 R CB -0.515 29.649 30.300 -0.225 0.000 0.870 394 R HN 0.058 nan 8.270 nan 0.000 0.451 395 S N 0.418 115.963 115.700 -0.259 0.000 2.575 395 S HA 0.103 4.588 4.470 0.026 0.000 0.215 395 S C 1.580 176.093 174.600 -0.145 0.000 0.966 395 S CA 0.048 58.154 58.200 -0.157 0.000 0.911 395 S CB 0.164 63.211 63.200 -0.255 0.000 0.780 395 S HN 0.205 nan 8.310 nan 0.000 0.514 396 M N 1.848 121.295 119.600 -0.256 0.000 2.082 396 M HA -0.167 4.328 4.480 0.026 0.000 0.258 396 M C 1.976 178.130 176.300 -0.244 0.000 1.069 396 M CA 1.495 56.651 55.300 -0.239 0.000 1.102 396 M CB -0.372 32.034 32.600 -0.323 0.000 1.336 396 M HN 0.315 nan 8.290 nan 0.000 0.404 397 E N -0.421 119.566 120.200 -0.355 0.000 2.403 397 E HA -0.051 4.315 4.350 0.026 0.000 0.187 397 E C -0.542 175.704 176.600 -0.590 0.000 1.073 397 E CA 0.467 56.605 56.400 -0.438 0.000 0.888 397 E CB -0.531 28.877 29.700 -0.487 0.000 1.035 397 E HN 0.613 nan 8.360 nan 0.000 0.471 398 H N 1.177 120.151 119.070 -0.161 0.000 2.336 398 H HA 0.315 4.886 4.556 0.026 0.000 0.230 398 H C -2.504 172.752 175.328 -0.120 0.000 1.426 398 H CA -2.023 53.946 56.048 -0.131 0.000 1.359 398 H CB 0.707 30.383 29.762 -0.144 0.000 1.555 398 H HN 0.097 nan 8.280 nan 0.000 0.512 399 P HA -0.003 nan 4.420 nan 0.000 0.264 399 P C 1.212 178.497 177.300 -0.026 0.000 1.183 399 P CA 1.253 64.326 63.100 -0.046 0.000 0.763 399 P CB 0.759 32.429 31.700 -0.050 0.000 0.807 400 G N 1.647 110.424 108.800 -0.038 0.000 2.184 400 G HA2 -0.270 3.706 3.960 0.026 0.000 0.264 400 G HA3 -0.270 3.706 3.960 0.026 0.000 0.264 400 G C 0.002 174.887 174.900 -0.026 0.000 0.975 400 G CA 0.203 45.287 45.100 -0.026 0.000 0.642 400 G HN 0.571 nan 8.290 nan 0.000 0.536 401 K N -0.728 119.645 120.400 -0.045 0.000 2.435 401 K HA 0.743 5.078 4.320 0.026 0.000 0.251 401 K C -0.592 175.908 176.600 -0.167 0.000 0.954 401 K CA -0.945 55.300 56.287 -0.070 0.000 0.820 401 K CB 2.103 34.576 32.500 -0.045 0.000 1.292 401 K HN 0.066 nan 8.250 nan 0.000 0.436 402 L N 2.921 124.002 121.223 -0.237 0.000 2.298 402 L HA 0.369 4.724 4.340 0.026 0.000 0.284 402 L C -0.643 176.005 176.870 -0.369 0.000 1.013 402 L CA -0.881 53.700 54.840 -0.431 0.000 0.824 402 L CB 1.246 42.863 42.059 -0.736 0.000 1.221 402 L HN 0.388 nan 8.230 nan 0.000 0.418 403 L N 3.434 124.410 121.223 -0.411 0.000 2.387 403 L HA 0.220 4.576 4.340 0.026 0.000 0.267 403 L C 0.595 177.279 176.870 -0.311 0.000 1.197 403 L CA 0.368 55.000 54.840 -0.348 0.000 1.070 403 L CB -0.216 41.600 42.059 -0.405 0.000 1.349 403 L HN 0.422 nan 8.230 nan 0.000 0.422 404 F N 2.390 122.215 119.950 -0.209 0.000 2.134 404 F HA 0.047 4.588 4.527 0.024 0.000 0.299 404 F C 1.482 177.194 175.800 -0.146 0.000 1.097 404 F CA 1.169 59.075 58.000 -0.156 0.000 1.264 404 F CB -0.139 38.790 39.000 -0.119 0.000 1.001 404 F HN 0.537 nan 8.300 nan 0.000 0.479 405 A N -1.764 121.056 122.820 0.001 0.000 2.609 405 A HA 0.520 4.855 4.320 0.026 0.000 0.291 405 A C -2.102 175.331 177.584 -0.251 0.000 1.096 405 A CA -1.120 50.826 52.037 -0.152 0.000 0.684 405 A CB 0.463 19.400 19.000 -0.105 0.000 1.282 405 A HN -0.159 nan 8.150 nan 0.000 0.412 406 P HA -0.131 nan 4.420 nan 0.000 0.219 406 P C 0.672 177.871 177.300 -0.168 0.000 1.146 406 P CA 1.893 64.777 63.100 -0.360 0.000 0.808 406 P CB -0.073 31.308 31.700 -0.532 0.000 0.779 407 N N -1.579 117.048 118.700 -0.122 0.000 2.235 407 N HA 0.155 4.911 4.740 0.026 0.000 0.209 407 N C -0.091 175.503 175.510 0.140 0.000 1.122 407 N CA -0.272 52.855 53.050 0.129 0.000 0.845 407 N CB 0.012 38.699 38.487 0.332 0.000 1.004 407 N HN -0.036 nan 8.380 nan 0.000 0.499 408 L N 1.410 122.651 121.223 0.030 0.000 2.489 408 L HA 0.451 4.806 4.340 0.026 0.000 0.257 408 L C -1.716 175.160 176.870 0.009 0.000 1.215 408 L CA -0.758 54.091 54.840 0.014 0.000 0.915 408 L CB 1.444 43.521 42.059 0.031 0.000 1.146 408 L HN 0.152 nan 8.230 nan 0.000 0.494 409 L N 4.200 125.407 121.223 -0.027 0.000 2.294 409 L HA 0.653 5.009 4.340 0.026 0.000 0.283 409 L C -1.464 175.398 176.870 -0.012 0.000 1.015 409 L CA -0.092 54.707 54.840 -0.068 0.000 0.831 409 L CB 1.103 43.068 42.059 -0.158 0.000 1.217 409 L HN 0.393 nan 8.230 nan 0.000 0.420 410 L N 4.041 125.289 121.223 0.041 0.000 2.329 410 L HA 0.562 4.918 4.340 0.026 0.000 0.279 410 L C -0.505 176.430 176.870 0.109 0.000 1.014 410 L CA -0.981 53.917 54.840 0.097 0.000 0.814 410 L CB 1.857 44.042 42.059 0.211 0.000 1.257 410 L HN 0.621 nan 8.230 nan 0.000 0.424 411 D N 0.292 120.756 120.400 0.107 0.000 2.432 411 D HA 0.206 4.862 4.640 0.026 0.000 0.258 411 D C 0.994 177.413 176.300 0.199 0.000 1.146 411 D CA -0.886 53.180 54.000 0.109 0.000 1.015 411 D CB 0.740 41.574 40.800 0.056 0.000 1.107 411 D HN 0.534 nan 8.370 nan 0.000 0.529 412 R N 0.573 121.174 120.500 0.169 0.000 2.120 412 R HA -0.159 4.196 4.340 0.026 0.000 0.234 412 R C 0.922 177.231 176.300 0.015 0.000 1.123 412 R CA 1.423 57.625 56.100 0.170 0.000 0.975 412 R CB -0.722 29.643 30.300 0.109 0.000 0.866 412 R HN 0.502 nan 8.270 nan 0.000 0.446 413 N N 0.447 119.152 118.700 0.008 0.000 2.166 413 N HA -0.155 4.601 4.740 0.026 0.000 0.186 413 N C 1.741 177.209 175.510 -0.072 0.000 1.019 413 N CA 1.405 54.437 53.050 -0.030 0.000 0.856 413 N CB -0.018 38.465 38.487 -0.006 0.000 0.993 413 N HN 0.431 nan 8.380 nan 0.000 0.426 414 Q N -0.116 119.647 119.800 -0.061 0.000 2.224 414 Q HA -0.030 4.326 4.340 0.026 0.000 0.203 414 Q C 2.251 178.064 176.000 -0.312 0.000 0.970 414 Q CA 0.962 56.681 55.803 -0.140 0.000 0.865 414 Q CB -0.016 28.661 28.738 -0.102 0.000 0.922 414 Q HN 0.421 nan 8.270 nan 0.000 0.445 415 G N 1.355 109.905 108.800 -0.416 0.000 2.448 415 G HA2 -0.181 3.795 3.960 0.026 0.000 0.219 415 G HA3 -0.181 3.795 3.960 0.026 0.000 0.219 415 G C 0.574 175.117 174.900 -0.596 0.000 1.127 415 G CA 0.273 44.773 45.100 -1.001 0.000 0.766 415 G HN 0.162 nan 8.290 nan 0.000 0.552 419 E N 2.949 123.144 120.200 -0.007 0.000 2.480 419 E HA 0.367 4.733 4.350 0.026 0.000 0.258 419 E C 1.303 177.976 176.600 0.122 0.000 0.984 419 E CA 1.369 57.779 56.400 0.018 0.000 0.930 419 E CB 0.587 30.289 29.700 0.004 0.000 0.936 419 E HN 1.528 nan 8.360 nan 0.000 0.466 420 G N 4.171 113.009 108.800 0.062 0.000 2.205 420 G HA2 -0.368 3.608 3.960 0.026 0.000 0.261 420 G HA3 -0.368 3.608 3.960 0.026 0.000 0.261 420 G C 0.723 175.570 174.900 -0.089 0.000 0.980 420 G CA 0.566 45.724 45.100 0.096 0.000 0.632 420 G HN 0.634 nan 8.290 nan 0.000 0.533 421 M N 0.115 119.584 119.600 -0.218 0.000 2.334 421 M HA 0.277 4.773 4.480 0.026 0.000 0.266 421 M C 2.403 178.486 176.300 -0.361 0.000 1.082 421 M CA 1.779 56.785 55.300 -0.490 0.000 1.141 421 M CB 0.004 32.297 32.600 -0.510 0.000 1.380 421 M HN 0.267 nan 8.290 nan 0.000 0.440 422 V N 0.914 120.646 119.914 -0.303 0.000 2.490 422 V HA -0.268 3.867 4.120 0.026 0.000 0.250 422 V C 1.624 177.691 176.094 -0.044 0.000 1.061 422 V CA 2.242 64.415 62.300 -0.213 0.000 1.064 422 V CB -0.352 31.372 31.823 -0.164 0.000 0.670 422 V HN 0.523 nan 8.190 nan 0.000 0.461 423 E N 0.139 120.310 120.200 -0.049 0.000 2.085 423 E HA -0.190 4.176 4.350 0.026 0.000 0.194 423 E C 2.039 178.650 176.600 0.018 0.000 0.994 423 E CA 1.830 58.226 56.400 -0.006 0.000 0.801 423 E CB -0.267 29.428 29.700 -0.008 0.000 0.743 423 E HN 0.545 nan 8.360 nan 0.000 0.453 424 I N -0.135 120.435 120.570 0.000 0.000 2.252 424 I HA -0.197 3.989 4.170 0.026 0.000 0.245 424 I C 2.110 178.311 176.117 0.140 0.000 1.102 424 I CA 1.282 62.602 61.300 0.034 0.000 1.385 424 I CB -1.157 36.831 38.000 -0.020 0.000 1.064 424 I HN 0.122 nan 8.210 nan 0.000 0.414 425 F N 1.746 121.647 119.950 -0.082 0.000 2.091 425 F HA -0.294 4.247 4.527 0.023 0.000 0.299 425 F C 2.419 178.180 175.800 -0.066 0.000 1.103 425 F CA 1.307 59.273 58.000 -0.056 0.000 1.228 425 F CB -0.170 38.802 39.000 -0.045 0.000 0.984 425 F HN 0.144 nan 8.300 nan 0.000 0.477 426 D N -0.016 120.466 120.400 0.136 0.000 2.117 426 D HA -0.196 4.460 4.640 0.026 0.000 0.197 426 D C 2.242 178.539 176.300 -0.004 0.000 0.987 426 D CA 1.352 55.380 54.000 0.046 0.000 0.829 426 D CB -0.338 40.484 40.800 0.036 0.000 0.961 426 D HN 0.296 nan 8.370 nan 0.000 0.460 427 M N -0.168 119.434 119.600 0.004 0.000 2.132 427 M HA -0.096 4.400 4.480 0.026 0.000 0.263 427 M C 2.293 178.543 176.300 -0.082 0.000 1.065 427 M CA 0.947 56.236 55.300 -0.018 0.000 1.122 427 M CB -0.193 32.425 32.600 0.029 0.000 1.365 427 M HN -0.008 nan 8.290 nan 0.000 0.411 428 L N 0.033 121.188 121.223 -0.112 0.000 2.017 428 L HA -0.231 4.125 4.340 0.026 0.000 0.208 428 L C 2.378 179.106 176.870 -0.236 0.000 1.073 428 L CA 1.221 55.937 54.840 -0.207 0.000 0.745 428 L CB -0.703 41.188 42.059 -0.280 0.000 0.894 428 L HN 0.315 nan 8.230 nan 0.000 0.432 429 L N -0.460 120.649 121.223 -0.190 0.000 2.042 429 L HA -0.228 4.128 4.340 0.026 0.000 0.210 429 L C 2.870 179.650 176.870 -0.150 0.000 1.076 429 L CA 1.248 55.988 54.840 -0.167 0.000 0.749 429 L CB -0.727 41.269 42.059 -0.104 0.000 0.893 429 L HN 0.268 nan 8.230 nan 0.000 0.432 430 A N -0.538 122.205 122.820 -0.128 0.000 1.933 430 A HA -0.189 4.146 4.320 0.026 0.000 0.218 430 A C 2.345 179.825 177.584 -0.175 0.000 1.175 430 A CA 2.269 54.230 52.037 -0.126 0.000 0.628 430 A CB -0.838 18.100 19.000 -0.104 0.000 0.814 430 A HN 0.416 nan 8.150 nan 0.000 0.444 431 T N -0.767 113.647 114.554 -0.233 0.000 2.777 431 T HA -0.113 4.253 4.350 0.026 0.000 0.266 431 T C 2.249 176.661 174.700 -0.481 0.000 1.040 431 T CA 1.561 63.449 62.100 -0.353 0.000 1.141 431 T CB -0.352 68.275 68.868 -0.402 0.000 0.868 431 T HN 0.471 nan 8.240 nan 0.000 0.444 432 S N 1.395 116.853 115.700 -0.403 0.000 2.370 432 S HA -0.159 4.326 4.470 0.026 0.000 0.226 432 S C 2.405 176.920 174.600 -0.142 0.000 1.033 432 S CA 1.824 59.834 58.200 -0.318 0.000 1.011 432 S CB -0.522 62.524 63.200 -0.258 0.000 0.852 432 S HN 0.699 nan 8.310 nan 0.000 0.457 433 S N 1.181 116.807 115.700 -0.123 0.000 2.382 433 S HA -0.100 4.386 4.470 0.026 0.000 0.228 433 S C 1.874 176.465 174.600 -0.014 0.000 1.027 433 S CA 1.216 59.378 58.200 -0.064 0.000 0.991 433 S CB -0.562 62.597 63.200 -0.068 0.000 0.823 433 S HN 0.492 nan 8.310 nan 0.000 0.469 434 R N 0.885 121.374 120.500 -0.018 0.000 2.081 434 R HA 0.068 4.424 4.340 0.026 0.000 0.235 434 R C 1.760 178.193 176.300 0.222 0.000 1.131 434 R CA 1.461 57.597 56.100 0.060 0.000 0.960 434 R CB -1.239 29.073 30.300 0.021 0.000 0.856 434 R HN 0.410 nan 8.270 nan 0.000 0.436 435 F N 0.783 120.727 119.950 -0.009 0.000 2.126 435 F HA -0.078 4.465 4.527 0.027 0.000 0.299 435 F C 2.435 178.237 175.800 0.004 0.000 1.096 435 F CA 1.587 59.603 58.000 0.027 0.000 1.255 435 F CB -0.847 38.181 39.000 0.048 0.000 0.997 435 F HN 0.125 nan 8.300 nan 0.000 0.479 436 R N 0.563 121.162 120.500 0.166 0.000 2.075 436 R HA -0.193 4.162 4.340 0.026 0.000 0.232 436 R C 2.285 178.605 176.300 0.032 0.000 1.126 436 R CA 1.825 57.954 56.100 0.048 0.000 0.963 436 R CB -0.266 30.026 30.300 -0.012 0.000 0.858 436 R HN 0.406 nan 8.270 nan 0.000 0.435 437 M N -1.455 118.169 119.600 0.039 0.000 2.319 437 M HA -0.009 4.486 4.480 0.026 0.000 0.265 437 M C 1.585 177.902 176.300 0.029 0.000 1.068 437 M CA 1.610 56.923 55.300 0.022 0.000 1.118 437 M CB -0.050 32.558 32.600 0.014 0.000 1.395 437 M HN 0.043 nan 8.290 nan 0.000 0.435 438 M N 0.509 120.139 119.600 0.051 0.000 2.595 438 M HA 0.085 4.581 4.480 0.026 0.000 0.248 438 M C 0.174 176.486 176.300 0.021 0.000 1.119 438 M CA 0.159 55.481 55.300 0.036 0.000 1.079 438 M CB -0.424 32.204 32.600 0.046 0.000 1.472 438 M HN 0.499 nan 8.290 nan 0.000 0.501 439 N N 2.032 120.749 118.700 0.028 0.000 2.714 439 N HA -0.168 4.588 4.740 0.026 0.000 0.253 439 N C -0.793 174.737 175.510 0.033 0.000 1.024 439 N CA 0.148 53.212 53.050 0.023 0.000 0.726 439 N CB -1.147 37.346 38.487 0.009 0.000 0.908 439 N HN 0.273 nan 8.380 nan 0.000 0.542 440 L N 0.727 121.971 121.223 0.036 0.000 2.578 440 L HA 0.050 4.405 4.340 0.026 0.000 0.279 440 L C 0.523 177.486 176.870 0.156 0.000 1.227 440 L CA 0.826 55.672 54.840 0.010 0.000 0.900 440 L CB 0.482 42.446 42.059 -0.159 0.000 1.144 440 L HN 0.195 nan 8.230 nan 0.000 0.496 441 Q N 3.530 123.375 119.800 0.074 0.000 2.227 441 Q HA 0.284 4.640 4.340 0.026 0.000 0.245 441 Q C 1.069 177.066 176.000 -0.004 0.000 0.926 441 Q CA 0.367 56.235 55.803 0.108 0.000 0.895 441 Q CB 1.289 30.052 28.738 0.041 0.000 1.230 441 Q HN 0.880 nan 8.270 nan 0.000 0.450 442 G N 1.542 110.367 108.800 0.041 0.000 2.442 442 G HA2 -0.291 3.685 3.960 0.026 0.000 0.219 442 G HA3 -0.291 3.685 3.960 0.026 0.000 0.219 442 G C 0.978 175.778 174.900 -0.166 0.000 1.141 442 G CA 0.842 45.795 45.100 -0.245 0.000 0.763 442 G HN 0.543 nan 8.290 nan 0.000 0.554 443 E N 0.532 120.694 120.200 -0.063 0.000 2.106 443 E HA -0.009 4.357 4.350 0.026 0.000 0.192 443 E C 2.429 178.979 176.600 -0.084 0.000 0.984 443 E CA 1.055 57.424 56.400 -0.052 0.000 0.806 443 E CB -0.114 29.582 29.700 -0.007 0.000 0.750 443 E HN 0.603 nan 8.360 nan 0.000 0.458 444 E N -0.206 119.940 120.200 -0.090 0.000 2.047 444 E HA -0.167 4.199 4.350 0.026 0.000 0.191 444 E C 1.812 178.316 176.600 -0.160 0.000 0.987 444 E CA 0.844 57.182 56.400 -0.104 0.000 0.799 444 E CB -0.246 29.399 29.700 -0.092 0.000 0.752 444 E HN 0.230 nan 8.360 nan 0.000 0.449 445 F N 2.068 121.771 119.950 -0.411 0.000 2.091 445 F HA -0.274 4.268 4.527 0.025 0.000 0.299 445 F C 2.223 177.814 175.800 -0.348 0.000 1.103 445 F CA 1.817 59.507 58.000 -0.516 0.000 1.228 445 F CB -0.614 37.738 39.000 -1.080 0.000 0.984 445 F HN -0.070 nan 8.300 nan 0.000 0.477 446 V N -1.521 118.043 119.914 -0.583 0.000 2.407 446 V HA -0.263 3.873 4.120 0.026 0.000 0.248 446 V C 2.442 178.358 176.094 -0.297 0.000 1.055 446 V CA 1.689 63.674 62.300 -0.525 0.000 1.049 446 V CB -1.973 29.714 31.823 -0.227 0.000 0.662 446 V HN 0.549 nan 8.190 nan 0.000 0.455 447 C N 0.354 119.533 119.300 -0.202 0.000 2.432 447 C HA -0.044 4.432 4.460 0.026 0.000 0.277 447 C C 2.788 177.705 174.990 -0.123 0.000 1.249 447 C CA 1.393 60.339 59.018 -0.120 0.000 1.725 447 C CB -1.270 26.422 27.740 -0.079 0.000 2.028 447 C HN 0.609 nan 8.230 nan 0.000 0.477 448 L N 0.653 121.776 121.223 -0.166 0.000 2.046 448 L HA -0.192 4.164 4.340 0.026 0.000 0.208 448 L C 2.660 179.454 176.870 -0.125 0.000 1.077 448 L CA 1.695 56.467 54.840 -0.115 0.000 0.747 448 L CB -0.722 41.284 42.059 -0.088 0.000 0.896 448 L HN 0.411 nan 8.230 nan 0.000 0.432 449 K N -0.225 120.002 120.400 -0.288 0.000 2.097 449 K HA -0.145 4.190 4.320 0.026 0.000 0.206 449 K C 2.236 178.869 176.600 0.054 0.000 1.049 449 K CA 1.536 57.685 56.287 -0.231 0.000 0.933 449 K CB 0.072 32.213 32.500 -0.598 0.000 0.717 449 K HN 0.112 nan 8.250 nan 0.000 0.442 450 S N 0.891 116.639 115.700 0.079 0.000 2.383 450 S HA -0.060 4.425 4.470 0.026 0.000 0.227 450 S C 1.810 176.430 174.600 0.034 0.000 1.026 450 S CA 1.045 59.306 58.200 0.102 0.000 0.981 450 S CB -0.179 63.027 63.200 0.009 0.000 0.818 450 S HN 0.263 nan 8.310 nan 0.000 0.472 451 I N 1.360 121.933 120.570 0.004 0.000 2.163 451 I HA -0.226 3.959 4.170 0.026 0.000 0.243 451 I C 2.021 178.147 176.117 0.015 0.000 1.085 451 I CA 1.263 62.563 61.300 0.001 0.000 1.347 451 I CB -0.414 37.585 38.000 -0.001 0.000 1.044 451 I HN 0.261 nan 8.210 nan 0.000 0.408 452 I N 0.090 120.678 120.570 0.030 0.000 2.163 452 I HA -0.334 3.852 4.170 0.026 0.000 0.243 452 I C 2.555 178.706 176.117 0.056 0.000 1.085 452 I CA 1.324 62.646 61.300 0.037 0.000 1.347 452 I CB -0.368 37.654 38.000 0.038 0.000 1.044 452 I HN 0.246 nan 8.210 nan 0.000 0.408 453 L N 0.708 121.996 121.223 0.110 0.000 2.013 453 L HA -0.228 4.128 4.340 0.026 0.000 0.212 453 L C 2.239 179.168 176.870 0.098 0.000 1.073 453 L CA 2.007 56.923 54.840 0.127 0.000 0.753 453 L CB -0.444 41.682 42.059 0.112 0.000 0.890 453 L HN 0.156 nan 8.230 nan 0.000 0.432 454 L N -1.000 120.257 121.223 0.058 0.000 2.209 454 L HA -0.064 4.292 4.340 0.026 0.000 0.207 454 L C 2.146 178.997 176.870 -0.032 0.000 1.094 454 L CA 1.130 55.992 54.840 0.037 0.000 0.790 454 L CB -0.503 41.550 42.059 -0.010 0.000 0.932 454 L HN 0.411 nan 8.230 nan 0.000 0.447 455 N N -0.580 118.087 118.700 -0.054 0.000 2.305 455 N HA -0.097 4.659 4.740 0.026 0.000 0.179 455 N C 1.883 177.306 175.510 -0.146 0.000 1.019 455 N CA 0.992 53.962 53.050 -0.133 0.000 0.869 455 N CB 0.192 38.630 38.487 -0.082 0.000 1.000 455 N HN -0.051 nan 8.380 nan 0.000 0.431 456 S N -1.127 114.530 115.700 -0.071 0.000 2.383 456 S HA -0.038 4.447 4.470 0.026 0.000 0.229 456 S C 1.548 176.085 174.600 -0.104 0.000 1.030 456 S CA 1.343 59.505 58.200 -0.063 0.000 1.002 456 S CB -0.527 62.654 63.200 -0.030 0.000 0.829 456 S HN 0.603 nan 8.310 nan 0.000 0.467 457 G N -0.201 108.509 108.800 -0.149 0.000 3.393 457 G HA2 0.194 4.170 3.960 0.026 0.000 0.255 457 G HA3 0.194 4.170 3.960 0.026 0.000 0.255 457 G C 0.936 175.725 174.900 -0.185 0.000 1.097 457 G CA -0.123 44.830 45.100 -0.244 0.000 0.780 457 G HN 0.358 nan 8.290 nan 0.000 0.540 458 V N -0.108 119.731 119.914 -0.125 0.000 2.809 458 V HA 0.021 4.156 4.120 0.026 0.000 0.256 458 V C 1.415 177.582 176.094 0.122 0.000 1.080 458 V CA 1.043 63.358 62.300 0.023 0.000 1.102 458 V CB -0.372 31.296 31.823 -0.258 0.000 0.705 458 V HN 0.456 nan 8.190 nan 0.000 0.475 459 Y N 0.234 120.618 120.300 0.139 0.000 2.524 459 Y HA 0.258 4.821 4.550 0.022 0.000 0.266 459 Y C 1.901 177.850 175.900 0.081 0.000 1.180 459 Y CA 0.311 58.491 58.100 0.134 0.000 1.244 459 Y CB -0.488 38.038 38.460 0.110 0.000 1.125 459 Y HN 0.452 nan 8.280 nan 0.000 0.524 460 T N -4.486 110.155 114.554 0.144 0.000 3.182 460 T HA 0.249 4.615 4.350 0.026 0.000 0.277 460 T C -0.017 174.602 174.700 -0.135 0.000 1.013 460 T CA -0.211 61.922 62.100 0.054 0.000 0.900 460 T CB -1.095 67.824 68.868 0.086 0.000 1.098 460 T HN 0.006 nan 8.240 nan 0.000 0.543 461 F N 2.513 122.484 119.950 0.035 0.000 2.600 461 F HA 0.389 4.935 4.527 0.031 0.000 0.345 461 F C 0.202 175.999 175.800 -0.005 0.000 1.271 461 F CA -1.007 56.955 58.000 -0.062 0.000 1.138 461 F CB 0.081 39.078 39.000 -0.006 0.000 1.449 461 F HN 0.068 nan 8.300 nan 0.000 0.645 468 S N 0.726 116.444 115.700 0.031 0.000 2.565 468 S HA 0.326 4.811 4.470 0.026 0.000 0.274 468 S C -0.163 174.472 174.600 0.057 0.000 1.309 468 S CA -0.716 57.505 58.200 0.035 0.000 1.043 468 S CB 0.853 64.069 63.200 0.026 0.000 0.939 468 S HN 0.330 nan 8.310 nan 0.000 0.504 469 L N 2.932 124.195 121.223 0.068 0.000 2.499 469 L HA 0.213 4.569 4.340 0.026 0.000 0.273 469 L C 0.318 177.255 176.870 0.112 0.000 1.195 469 L CA 0.489 55.397 54.840 0.113 0.000 0.882 469 L CB -0.092 42.035 42.059 0.114 0.000 1.133 469 L HN 0.610 nan 8.230 nan 0.000 0.483 473 D N 0.436 120.915 120.400 0.131 0.000 2.144 473 D HA -0.138 4.517 4.640 0.026 0.000 0.199 473 D C 1.526 177.900 176.300 0.124 0.000 0.984 473 D CA 1.353 55.446 54.000 0.155 0.000 0.834 473 D CB 0.146 41.005 40.800 0.099 0.000 0.955 473 D HN 0.650 nan 8.370 nan 0.000 0.465 474 H N 0.509 119.577 119.070 -0.004 0.000 2.290 474 H HA -0.065 4.507 4.556 0.026 0.000 0.298 474 H C 2.078 177.382 175.328 -0.039 0.000 1.087 474 H CA 1.572 57.602 56.048 -0.030 0.000 1.291 474 H CB -0.483 29.239 29.762 -0.066 0.000 1.369 474 H HN 0.091 nan 8.280 nan 0.000 0.492 475 I N -0.045 120.421 120.570 -0.173 0.000 2.194 475 I HA -0.359 3.827 4.170 0.026 0.000 0.246 475 I C 2.304 178.272 176.117 -0.248 0.000 1.093 475 I CA 1.591 62.735 61.300 -0.260 0.000 1.355 475 I CB -0.413 37.444 38.000 -0.238 0.000 1.046 475 I HN 0.480 nan 8.210 nan 0.000 0.413 476 H N 0.746 119.783 119.070 -0.054 0.000 2.389 476 H HA -0.026 4.545 4.556 0.025 0.000 0.299 476 H C 2.410 177.710 175.328 -0.046 0.000 1.081 476 H CA 1.100 57.135 56.048 -0.022 0.000 1.345 476 H CB -0.102 29.679 29.762 0.031 0.000 1.393 476 H HN 0.345 nan 8.280 nan 0.000 0.520 477 R N 0.151 120.671 120.500 0.034 0.000 2.081 477 R HA -0.077 4.278 4.340 0.026 0.000 0.235 477 R C 2.430 178.685 176.300 -0.076 0.000 1.131 477 R CA 1.216 57.306 56.100 -0.017 0.000 0.960 477 R CB -0.287 30.000 30.300 -0.022 0.000 0.856 477 R HN 0.082 nan 8.270 nan 0.000 0.436 478 V N 1.675 121.480 119.914 -0.181 0.000 2.358 478 V HA -0.218 3.918 4.120 0.026 0.000 0.246 478 V C 2.392 178.434 176.094 -0.087 0.000 1.047 478 V CA 1.573 63.771 62.300 -0.169 0.000 1.035 478 V CB -0.493 31.174 31.823 -0.261 0.000 0.658 478 V HN 0.258 nan 8.190 nan 0.000 0.452 479 L N -0.073 121.110 121.223 -0.066 0.000 2.042 479 L HA -0.231 4.124 4.340 0.026 0.000 0.210 479 L C 2.439 179.315 176.870 0.010 0.000 1.076 479 L CA 1.751 56.581 54.840 -0.016 0.000 0.749 479 L CB -0.756 41.314 42.059 0.018 0.000 0.893 479 L HN 0.341 nan 8.230 nan 0.000 0.432 480 D N -0.189 120.225 120.400 0.023 0.000 2.123 480 D HA -0.216 4.440 4.640 0.026 0.000 0.196 480 D C 2.128 178.431 176.300 0.005 0.000 0.992 480 D CA 1.159 55.173 54.000 0.023 0.000 0.833 480 D CB -0.043 40.773 40.800 0.027 0.000 0.954 480 D HN 0.073 nan 8.370 nan 0.000 0.455 481 K N 0.548 120.940 120.400 -0.013 0.000 2.097 481 K HA -0.011 4.325 4.320 0.026 0.000 0.206 481 K C 2.022 178.610 176.600 -0.020 0.000 1.049 481 K CA 0.654 56.928 56.287 -0.022 0.000 0.933 481 K CB -0.257 32.221 32.500 -0.037 0.000 0.717 481 K HN 0.151 nan 8.250 nan 0.000 0.442 482 I N -0.069 120.488 120.570 -0.021 0.000 2.315 482 I HA -0.235 3.951 4.170 0.026 0.000 0.248 482 I C 1.821 177.937 176.117 -0.002 0.000 1.117 482 I CA 1.213 62.502 61.300 -0.018 0.000 1.404 482 I CB -0.510 37.475 38.000 -0.025 0.000 1.071 482 I HN 0.150 nan 8.210 nan 0.000 0.419 483 T N 0.439 114.998 114.554 0.008 0.000 2.652 483 T HA -0.202 4.164 4.350 0.026 0.000 0.267 483 T C 1.514 176.230 174.700 0.027 0.000 1.039 483 T CA 1.798 63.910 62.100 0.021 0.000 1.153 483 T CB -0.373 68.512 68.868 0.029 0.000 0.863 483 T HN 0.310 nan 8.240 nan 0.000 0.428 484 D N 0.832 121.245 120.400 0.022 0.000 2.133 484 D HA -0.086 4.569 4.640 0.026 0.000 0.195 484 D C 2.317 178.645 176.300 0.047 0.000 0.997 484 D CA 1.331 55.349 54.000 0.029 0.000 0.840 484 D CB -0.670 40.135 40.800 0.010 0.000 0.947 484 D HN 0.351 nan 8.370 nan 0.000 0.452 485 T N 0.805 115.374 114.554 0.025 0.000 2.777 485 T HA -0.030 4.336 4.350 0.026 0.000 0.266 485 T C 2.230 176.976 174.700 0.077 0.000 1.040 485 T CA 0.373 62.495 62.100 0.037 0.000 1.141 485 T CB -0.218 68.647 68.868 -0.006 0.000 0.868 485 T HN 0.108 nan 8.240 nan 0.000 0.444 486 L N 0.567 121.815 121.223 0.041 0.000 2.017 486 L HA -0.091 4.265 4.340 0.026 0.000 0.208 486 L C 2.487 179.382 176.870 0.043 0.000 1.073 486 L CA 0.970 55.828 54.840 0.030 0.000 0.745 486 L CB -0.501 41.566 42.059 0.013 0.000 0.894 486 L HN 0.232 nan 8.230 nan 0.000 0.432 487 I N -0.481 120.121 120.570 0.053 0.000 2.163 487 I HA -0.348 3.837 4.170 0.026 0.000 0.243 487 I C 2.515 178.667 176.117 0.058 0.000 1.085 487 I CA 1.800 63.130 61.300 0.050 0.000 1.347 487 I CB -1.379 36.654 38.000 0.056 0.000 1.044 487 I HN 0.405 nan 8.210 nan 0.000 0.408 488 H N 0.997 120.066 119.070 -0.001 0.000 2.319 488 H HA -0.201 4.371 4.556 0.026 0.000 0.297 488 H C 2.052 177.377 175.328 -0.005 0.000 1.097 488 H CA 1.836 57.882 56.048 -0.002 0.000 1.285 488 H CB -0.058 29.702 29.762 -0.003 0.000 1.368 488 H HN 0.049 nan 8.280 nan 0.000 0.495 489 L N 0.088 121.326 121.223 0.025 0.000 2.012 489 L HA -0.203 4.153 4.340 0.026 0.000 0.210 489 L C 2.566 179.387 176.870 -0.081 0.000 1.073 489 L CA 1.938 56.759 54.840 -0.032 0.000 0.748 489 L CB -0.949 41.126 42.059 0.027 0.000 0.891 489 L HN 0.507 nan 8.230 nan 0.000 0.431 490 M N -1.842 117.727 119.600 -0.051 0.000 2.175 490 M HA -0.147 4.349 4.480 0.026 0.000 0.264 490 M C 2.300 178.557 176.300 -0.072 0.000 1.063 490 M CA 1.609 56.879 55.300 -0.050 0.000 1.119 490 M CB -0.498 32.084 32.600 -0.030 0.000 1.377 490 M HN 0.276 nan 8.290 nan 0.000 0.415 491 A N 0.661 123.426 122.820 -0.092 0.000 1.877 491 A HA -0.208 4.127 4.320 0.026 0.000 0.216 491 A C 2.160 179.665 177.584 -0.131 0.000 1.186 491 A CA 1.996 53.974 52.037 -0.099 0.000 0.620 491 A CB -0.679 18.266 19.000 -0.092 0.000 0.822 491 A HN 0.459 nan 8.150 nan 0.000 0.443 492 K N -0.279 119.991 120.400 -0.216 0.000 2.209 492 K HA -0.023 4.313 4.320 0.026 0.000 0.204 492 K C 1.728 178.264 176.600 -0.107 0.000 1.048 492 K CA 1.069 57.238 56.287 -0.196 0.000 0.940 492 K CB -0.260 32.062 32.500 -0.297 0.000 0.729 492 K HN 0.375 nan 8.250 nan 0.000 0.451 493 A N 0.026 122.793 122.820 -0.088 0.000 2.235 493 A HA 0.175 4.511 4.320 0.026 0.000 0.208 493 A C 1.329 178.886 177.584 -0.045 0.000 1.172 493 A CA 0.855 52.860 52.037 -0.053 0.000 0.786 493 A CB -0.386 18.589 19.000 -0.042 0.000 0.804 493 A HN 0.556 nan 8.150 nan 0.000 0.479 494 G N -1.350 107.419 108.800 -0.052 0.000 2.157 494 G HA2 -0.194 3.782 3.960 0.026 0.000 0.239 494 G HA3 -0.194 3.782 3.960 0.026 0.000 0.239 494 G C 0.116 174.992 174.900 -0.039 0.000 0.982 494 G CA 0.098 45.173 45.100 -0.042 0.000 0.650 494 G HN 0.410 nan 8.290 nan 0.000 0.527 495 L N 2.091 123.288 121.223 -0.044 0.000 2.456 495 L HA 0.359 4.715 4.340 0.026 0.000 0.272 495 L C 1.760 178.602 176.870 -0.048 0.000 1.189 495 L CA 0.392 55.204 54.840 -0.046 0.000 0.846 495 L CB 0.301 42.331 42.059 -0.049 0.000 1.111 495 L HN 0.461 nan 8.230 nan 0.000 0.475 496 T N -0.519 114.004 114.554 -0.051 0.000 2.766 496 T HA 0.068 4.434 4.350 0.026 0.000 0.295 496 T C 1.038 175.700 174.700 -0.064 0.000 1.024 496 T CA -0.692 61.379 62.100 -0.050 0.000 1.018 496 T CB 0.973 69.812 68.868 -0.049 0.000 1.002 496 T HN 0.467 nan 8.240 nan 0.000 0.532 497 L N 0.607 121.802 121.223 -0.045 0.000 2.042 497 L HA -0.079 4.277 4.340 0.026 0.000 0.210 497 L C 2.940 179.744 176.870 -0.110 0.000 1.076 497 L CA 2.038 56.859 54.840 -0.033 0.000 0.749 497 L CB -1.187 40.878 42.059 0.010 0.000 0.893 497 L HN 0.963 nan 8.230 nan 0.000 0.432 498 Q N -1.189 118.512 119.800 -0.166 0.000 2.050 498 Q HA -0.261 4.095 4.340 0.026 0.000 0.202 498 Q C 2.218 177.894 176.000 -0.540 0.000 0.980 498 Q CA 1.947 57.498 55.803 -0.419 0.000 0.840 498 Q CB -0.129 28.499 28.738 -0.183 0.000 0.898 498 Q HN 0.647 nan 8.270 nan 0.000 0.424 499 Q N -0.186 119.461 119.800 -0.255 0.000 2.181 499 Q HA -0.229 4.126 4.340 0.026 0.000 0.205 499 Q C 2.139 178.042 176.000 -0.161 0.000 0.980 499 Q CA 1.610 57.306 55.803 -0.177 0.000 0.862 499 Q CB 0.004 28.683 28.738 -0.099 0.000 0.905 499 Q HN 0.491 nan 8.270 nan 0.000 0.429 500 Q N -0.300 119.412 119.800 -0.147 0.000 2.030 500 Q HA -0.235 4.120 4.340 0.026 0.000 0.204 500 Q C 2.026 178.008 176.000 -0.031 0.000 0.986 500 Q CA 1.899 57.660 55.803 -0.070 0.000 0.843 500 Q CB -0.272 28.447 28.738 -0.032 0.000 0.904 500 Q HN 0.703 nan 8.270 nan 0.000 0.420 501 H N -0.511 118.563 119.070 0.007 0.000 2.423 501 H HA -0.027 4.545 4.556 0.026 0.000 0.297 501 H C 1.693 177.028 175.328 0.012 0.000 1.075 501 H CA 1.442 57.496 56.048 0.011 0.000 1.342 501 H CB -0.342 29.427 29.762 0.011 0.000 1.395 501 H HN 0.232 nan 8.280 nan 0.000 0.530 502 Q N 0.227 119.997 119.800 -0.051 0.000 2.046 502 Q HA -0.101 4.254 4.340 0.026 0.000 0.200 502 Q C 2.486 178.506 176.000 0.034 0.000 0.975 502 Q CA 1.408 57.235 55.803 0.040 0.000 0.836 502 Q CB -0.066 28.642 28.738 -0.050 0.000 0.896 502 Q HN 0.500 nan 8.270 nan 0.000 0.428 503 R N 0.458 120.956 120.500 -0.002 0.000 2.092 503 R HA -0.143 4.213 4.340 0.026 0.000 0.231 503 R C 2.237 178.553 176.300 0.026 0.000 1.119 503 R CA 0.725 56.830 56.100 0.007 0.000 0.970 503 R CB -0.201 30.092 30.300 -0.013 0.000 0.864 503 R HN 0.200 nan 8.270 nan 0.000 0.440 504 L N 0.790 122.036 121.223 0.038 0.000 2.013 504 L HA -0.161 4.195 4.340 0.026 0.000 0.212 504 L C 2.215 179.120 176.870 0.058 0.000 1.073 504 L CA 2.336 57.204 54.840 0.047 0.000 0.753 504 L CB -0.739 41.358 42.059 0.064 0.000 0.890 504 L HN 0.243 nan 8.230 nan 0.000 0.432 505 A N -1.343 121.521 122.820 0.074 0.000 1.898 505 A HA -0.241 4.094 4.320 0.026 0.000 0.216 505 A C 2.171 179.798 177.584 0.073 0.000 1.181 505 A CA 1.661 53.743 52.037 0.074 0.000 0.620 505 A CB -0.590 18.460 19.000 0.084 0.000 0.819 505 A HN 0.654 nan 8.150 nan 0.000 0.442 506 Q N -0.327 119.514 119.800 0.068 0.000 2.061 506 Q HA -0.148 4.207 4.340 0.026 0.000 0.204 506 Q C 2.061 178.113 176.000 0.087 0.000 0.984 506 Q CA 1.721 57.568 55.803 0.073 0.000 0.846 506 Q CB -0.375 28.396 28.738 0.056 0.000 0.902 506 Q HN 0.685 nan 8.270 nan 0.000 0.421 507 L N -0.012 121.249 121.223 0.063 0.000 2.056 507 L HA -0.163 4.192 4.340 0.026 0.000 0.207 507 L C 2.215 179.137 176.870 0.088 0.000 1.078 507 L CA 0.814 55.690 54.840 0.061 0.000 0.749 507 L CB -0.333 41.731 42.059 0.009 0.000 0.901 507 L HN 0.262 nan 8.230 nan 0.000 0.433 508 L N -0.628 120.640 121.223 0.075 0.000 2.156 508 L HA -0.175 4.181 4.340 0.026 0.000 0.208 508 L C 2.429 179.354 176.870 0.092 0.000 1.095 508 L CA 0.817 55.702 54.840 0.076 0.000 0.770 508 L CB -0.358 41.739 42.059 0.062 0.000 0.914 508 L HN 0.288 nan 8.230 nan 0.000 0.439 509 L N -0.266 121.019 121.223 0.104 0.000 2.141 509 L HA -0.183 4.173 4.340 0.026 0.000 0.209 509 L C 2.421 179.410 176.870 0.198 0.000 1.094 509 L CA 1.112 56.020 54.840 0.113 0.000 0.763 509 L CB -0.307 41.824 42.059 0.119 0.000 0.908 509 L HN 0.255 nan 8.230 nan 0.000 0.437 510 I N -0.216 120.504 120.570 0.250 0.000 2.454 510 I HA -0.293 3.892 4.170 0.026 0.000 0.254 510 I C 2.289 178.562 176.117 0.259 0.000 1.156 510 I CA 1.040 62.542 61.300 0.336 0.000 1.433 510 I CB -0.207 37.996 38.000 0.338 0.000 1.082 510 I HN 0.262 nan 8.210 nan 0.000 0.432 511 L N -0.104 121.222 121.223 0.173 0.000 2.191 511 L HA -0.193 4.163 4.340 0.026 0.000 0.212 511 L C 2.717 179.631 176.870 0.073 0.000 1.103 511 L CA 1.230 56.141 54.840 0.118 0.000 0.769 511 L CB -0.660 41.450 42.059 0.086 0.000 0.908 511 L HN 0.295 nan 8.230 nan 0.000 0.438 512 S N -0.833 114.882 115.700 0.025 0.000 2.368 512 S HA -0.191 4.295 4.470 0.026 0.000 0.225 512 S C 2.012 176.556 174.600 -0.093 0.000 1.030 512 S CA 0.935 59.090 58.200 -0.074 0.000 0.999 512 S CB -0.252 62.835 63.200 -0.189 0.000 0.844 512 S HN 0.472 nan 8.310 nan 0.000 0.459 513 H N 0.654 119.755 119.070 0.052 0.000 2.389 513 H HA 0.068 4.641 4.556 0.029 0.000 0.299 513 H C 2.221 177.588 175.328 0.065 0.000 1.081 513 H CA 1.554 57.635 56.048 0.055 0.000 1.345 513 H CB -0.343 29.434 29.762 0.026 0.000 1.393 513 H HN 0.445 nan 8.280 nan 0.000 0.520 514 I N 0.677 121.341 120.570 0.156 0.000 2.286 514 I HA -0.244 3.941 4.170 0.026 0.000 0.248 514 I C 2.821 178.958 176.117 0.034 0.000 1.115 514 I CA 0.948 62.291 61.300 0.072 0.000 1.392 514 I CB -0.107 37.934 38.000 0.069 0.000 1.065 514 I HN 0.048 nan 8.210 nan 0.000 0.418 515 R N 0.550 121.077 120.500 0.045 0.000 2.073 515 R HA -0.257 4.099 4.340 0.026 0.000 0.234 515 R C 2.397 178.715 176.300 0.031 0.000 1.134 515 R CA 1.886 57.998 56.100 0.021 0.000 0.952 515 R CB -0.686 29.634 30.300 0.032 0.000 0.850 515 R HN 0.377 nan 8.270 nan 0.000 0.433 516 H N -0.275 118.782 119.070 -0.022 0.000 2.319 516 H HA -0.092 4.469 4.556 0.008 0.000 0.299 516 H C 1.847 177.163 175.328 -0.021 0.000 1.092 516 H CA 2.675 58.713 56.048 -0.016 0.000 1.302 516 H CB -0.120 29.641 29.762 -0.000 0.000 1.373 516 H HN 0.195 nan 8.280 nan 0.000 0.497 517 M N -1.005 118.587 119.600 -0.013 0.000 2.117 517 M HA -0.199 4.297 4.480 0.026 0.000 0.262 517 M C 2.663 178.874 176.300 -0.148 0.000 1.065 517 M CA 1.738 56.984 55.300 -0.090 0.000 1.114 517 M CB -0.345 32.235 32.600 -0.035 0.000 1.361 517 M HN 0.323 nan 8.290 nan 0.000 0.408 518 S N 0.755 116.368 115.700 -0.146 0.000 2.359 518 S HA -0.168 4.318 4.470 0.026 0.000 0.224 518 S C 1.648 176.106 174.600 -0.235 0.000 1.035 518 S CA 1.684 59.751 58.200 -0.222 0.000 1.018 518 S CB -0.330 62.730 63.200 -0.233 0.000 0.876 518 S HN 0.438 nan 8.310 nan 0.000 0.448 519 N N 1.402 119.990 118.700 -0.188 0.000 2.104 519 N HA -0.059 4.696 4.740 0.026 0.000 0.190 519 N C 1.703 177.112 175.510 -0.169 0.000 1.024 519 N CA 1.114 54.065 53.050 -0.164 0.000 0.853 519 N CB -0.357 38.056 38.487 -0.122 0.000 1.008 519 N HN 0.362 nan 8.380 nan 0.000 0.424 520 K N 0.452 120.718 120.400 -0.223 0.000 2.057 520 K HA 0.046 4.381 4.320 0.026 0.000 0.206 520 K C 2.064 178.624 176.600 -0.067 0.000 1.050 520 K CA 0.886 57.075 56.287 -0.164 0.000 0.935 520 K CB -0.925 31.436 32.500 -0.233 0.000 0.715 520 K HN 0.257 nan 8.250 nan 0.000 0.439 521 G N 0.948 109.693 108.800 -0.091 0.000 2.422 521 G HA2 -0.264 3.711 3.960 0.026 0.000 0.218 521 G HA3 -0.264 3.711 3.960 0.026 0.000 0.218 521 G C 1.637 176.537 174.900 0.000 0.000 1.146 521 G CA 0.884 45.964 45.100 -0.034 0.000 0.769 521 G HN 0.189 nan 8.290 nan 0.000 0.547 522 M N 0.327 119.866 119.600 -0.102 0.000 2.132 522 M HA 0.070 4.565 4.480 0.026 0.000 0.263 522 M C 2.325 178.646 176.300 0.035 0.000 1.065 522 M CA 1.105 56.354 55.300 -0.084 0.000 1.122 522 M CB -0.147 32.297 32.600 -0.260 0.000 1.365 522 M HN 0.056 nan 8.290 nan 0.000 0.411 523 E N -1.221 118.991 120.200 0.021 0.000 2.110 523 E HA -0.240 4.125 4.350 0.026 0.000 0.193 523 E C 2.031 178.711 176.600 0.133 0.000 0.988 523 E CA 1.446 57.891 56.400 0.075 0.000 0.804 523 E CB -0.638 29.083 29.700 0.035 0.000 0.745 523 E HN 0.697 nan 8.360 nan 0.000 0.458 524 H N 0.419 119.511 119.070 0.038 0.000 2.321 524 H HA -0.096 4.473 4.556 0.022 0.000 0.300 524 H C 2.043 177.408 175.328 0.062 0.000 1.087 524 H CA 1.543 57.614 56.048 0.038 0.000 1.319 524 H CB -0.192 29.577 29.762 0.013 0.000 1.379 524 H HN 0.083 nan 8.280 nan 0.000 0.501 525 L N -0.261 121.033 121.223 0.119 0.000 2.046 525 L HA -0.164 4.191 4.340 0.026 0.000 0.208 525 L C 2.109 179.021 176.870 0.070 0.000 1.077 525 L CA 1.870 56.767 54.840 0.096 0.000 0.747 525 L CB -1.162 41.015 42.059 0.197 0.000 0.896 525 L HN 0.434 nan 8.230 nan 0.000 0.432 526 Y N -0.793 119.505 120.300 -0.003 0.000 2.165 526 Y HA -0.308 4.263 4.550 0.034 0.000 0.286 526 Y C 2.938 178.812 175.900 -0.045 0.000 1.155 526 Y CA 2.034 60.133 58.100 -0.002 0.000 1.164 526 Y CB -0.271 38.200 38.460 0.019 0.000 0.978 526 Y HN 0.373 nan 8.280 nan 0.000 0.513 527 S N -0.224 115.458 115.700 -0.030 0.000 2.359 527 S HA -0.222 4.264 4.470 0.026 0.000 0.224 527 S C 2.000 176.476 174.600 -0.207 0.000 1.035 527 S CA 1.724 59.841 58.200 -0.137 0.000 1.018 527 S CB -0.333 62.793 63.200 -0.123 0.000 0.876 527 S HN 0.493 nan 8.310 nan 0.000 0.448 528 M N 1.557 121.011 119.600 -0.243 0.000 2.117 528 M HA -0.018 4.478 4.480 0.026 0.000 0.262 528 M C 1.189 177.403 176.300 -0.143 0.000 1.065 528 M CA 1.220 56.403 55.300 -0.196 0.000 1.114 528 M CB -1.577 30.909 32.600 -0.189 0.000 1.361 528 M HN 0.451 nan 8.290 nan 0.000 0.408 532 N N 0.609 119.261 118.700 -0.080 0.000 2.727 532 N HA -0.171 4.584 4.740 0.026 0.000 0.249 532 N C 0.558 176.040 175.510 -0.046 0.000 1.048 532 N CA 0.886 53.901 53.050 -0.057 0.000 0.714 532 N CB -1.515 36.946 38.487 -0.044 0.000 0.959 532 N HN 0.047 nan 8.380 nan 0.000 0.544 533 V N -1.551 118.331 119.914 -0.054 0.000 2.407 533 V HA -0.041 4.095 4.120 0.026 0.000 0.245 533 V C 1.103 177.182 176.094 -0.026 0.000 1.041 533 V CA 1.684 63.959 62.300 -0.042 0.000 1.040 533 V CB -0.051 31.739 31.823 -0.054 0.000 0.671 533 V HN 0.384 nan 8.190 nan 0.000 0.455 534 V N -2.316 117.582 119.914 -0.027 0.000 2.925 534 V HA 0.633 4.769 4.120 0.026 0.000 0.311 534 V C -2.958 173.129 176.094 -0.012 0.000 1.104 534 V CA -2.236 60.057 62.300 -0.011 0.000 0.954 534 V CB 1.653 33.475 31.823 -0.001 0.000 1.022 534 V HN 0.141 nan 8.190 nan 0.000 0.427 535 P HA 0.500 nan 4.420 nan 0.000 0.286 535 P C -0.861 176.440 177.300 0.001 0.000 1.269 535 P CA -0.219 62.878 63.100 -0.005 0.000 0.787 535 P CB 1.316 33.016 31.700 -0.001 0.000 0.920 536 L N 2.001 123.224 121.223 -0.001 0.000 2.343 536 L HA 0.331 4.687 4.340 0.026 0.000 0.275 536 L C 1.342 178.209 176.870 -0.004 0.000 1.056 536 L CA -0.819 54.023 54.840 0.003 0.000 0.804 536 L CB 1.228 43.292 42.059 0.008 0.000 1.203 536 L HN 0.464 nan 8.230 nan 0.000 0.440 537 S N -0.257 115.438 115.700 -0.009 0.000 2.576 537 S HA -0.008 4.478 4.470 0.026 0.000 0.272 537 S C 0.596 175.180 174.600 -0.026 0.000 1.352 537 S CA -0.554 57.636 58.200 -0.015 0.000 1.021 537 S CB 0.820 64.008 63.200 -0.018 0.000 0.887 537 S HN 0.608 nan 8.310 nan 0.000 0.542 538 D N 0.519 120.906 120.400 -0.022 0.000 2.149 538 D HA -0.094 4.561 4.640 0.026 0.000 0.198 538 D C 1.725 177.999 176.300 -0.043 0.000 0.990 538 D CA 0.979 54.965 54.000 -0.023 0.000 0.839 538 D CB -0.431 40.360 40.800 -0.015 0.000 0.948 538 D HN 0.474 nan 8.370 nan 0.000 0.460 539 L N 0.444 121.632 121.223 -0.059 0.000 1.994 539 L HA -0.130 4.225 4.340 0.026 0.000 0.208 539 L C 2.090 178.861 176.870 -0.165 0.000 1.071 539 L CA 1.354 56.135 54.840 -0.098 0.000 0.745 539 L CB -0.742 41.260 42.059 -0.094 0.000 0.892 539 L HN -0.003 nan 8.230 nan 0.000 0.431 540 L N -0.855 120.271 121.223 -0.162 0.000 2.083 540 L HA -0.177 4.179 4.340 0.026 0.000 0.209 540 L C 2.364 179.154 176.870 -0.133 0.000 1.083 540 L CA 1.687 56.393 54.840 -0.223 0.000 0.752 540 L CB -0.699 41.286 42.059 -0.123 0.000 0.899 540 L HN 0.294 nan 8.230 nan 0.000 0.433 541 L N -1.070 120.118 121.223 -0.058 0.000 2.083 541 L HA -0.228 4.128 4.340 0.026 0.000 0.209 541 L C 2.428 179.299 176.870 0.002 0.000 1.083 541 L CA 1.361 56.199 54.840 -0.004 0.000 0.752 541 L CB -0.441 41.620 42.059 0.004 0.000 0.899 541 L HN 0.355 nan 8.230 nan 0.000 0.433 542 E N -0.621 119.556 120.200 -0.038 0.000 2.072 542 E HA -0.171 4.194 4.350 0.026 0.000 0.190 542 E C 2.300 178.878 176.600 -0.037 0.000 0.982 542 E CA 0.893 57.278 56.400 -0.026 0.000 0.803 542 E CB -0.008 29.671 29.700 -0.035 0.000 0.755 542 E HN 0.356 nan 8.360 nan 0.000 0.453 543 M N 0.382 119.888 119.600 -0.157 0.000 2.213 543 M HA -0.106 4.390 4.480 0.026 0.000 0.263 543 M C 2.372 178.744 176.300 0.119 0.000 1.062 543 M CA 0.982 56.132 55.300 -0.251 0.000 1.105 543 M CB -0.711 31.289 32.600 -1.000 0.000 1.385 543 M HN 0.158 nan 8.290 nan 0.000 0.417 544 L N 0.593 121.890 121.223 0.123 0.000 2.131 544 L HA -0.080 4.275 4.340 0.026 0.000 0.206 544 L C 1.936 178.968 176.870 0.270 0.000 1.087 544 L CA 1.844 56.867 54.840 0.305 0.000 0.767 544 L CB -0.864 41.345 42.059 0.250 0.000 0.917 544 L HN 0.150 nan 8.230 nan 0.000 0.441 545 D N -0.173 120.332 120.400 0.175 0.000 2.221 545 D HA -0.156 4.500 4.640 0.026 0.000 0.204 545 D C 2.090 178.458 176.300 0.114 0.000 0.982 545 D CA 1.153 55.235 54.000 0.136 0.000 0.857 545 D CB 0.188 41.042 40.800 0.090 0.000 0.934 545 D HN 0.462 nan 8.370 nan 0.000 0.475 546 A N -0.050 122.848 122.820 0.130 0.000 2.070 546 A HA -0.126 4.209 4.320 0.026 0.000 0.220 546 A C 1.218 178.765 177.584 -0.061 0.000 1.159 546 A CA 0.977 53.039 52.037 0.041 0.000 0.656 546 A CB -0.343 18.679 19.000 0.038 0.000 0.800 546 A HN 0.342 nan 8.150 nan 0.000 0.453 547 H N 0.000 119.108 119.070 0.064 0.000 2.539 547 H HA 0.000 4.568 4.556 0.019 0.000 0.296 547 H CA 0.000 56.058 56.048 0.017 0.000 1.023 547 H CB 0.000 29.783 29.762 0.034 0.000 1.292 547 H HN 0.000 nan 8.280 nan 0.000 0.496