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 1k8f_1_C DATA FIRST_RESID 319 DATA SEQUENCE PAVLELEGKK WRVENQENVS NLVIEDTELK QVAYIYKCVN TTLQIKGKIN DATA SEQUENCE SITVDNCKKL GLVFDDVVGI VEIINSKDVK VQVMGKVPTI SINKTDGCHA DATA SEQUENCE YLSKNSLDCE IVSAKSSEMN VLIPTEGGDF NEFPVPEQFK TLWNGQKLVT DATA SEQUENCE TVTEIAG 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 319 P HA 0.000 nan 4.420 nan 0.000 0.216 319 P C 0.000 177.322 177.300 0.036 0.000 1.155 319 P CA 0.000 63.117 63.100 0.028 0.000 0.800 319 P CB 0.000 31.715 31.700 0.025 0.000 0.726 320 A N 1.143 123.984 122.820 0.034 0.000 2.566 320 A HA 0.475 4.795 4.320 -0.000 0.000 0.245 320 A C 0.275 177.891 177.584 0.053 0.000 1.056 320 A CA 0.325 52.388 52.037 0.042 0.000 0.757 320 A CB -0.175 18.846 19.000 0.035 0.000 0.979 320 A HN 0.379 nan 8.150 nan 0.000 0.508 321 V N 3.553 123.509 119.914 0.070 0.000 2.715 321 V HA 0.690 4.810 4.120 -0.000 0.000 0.310 321 V C -0.451 175.706 176.094 0.105 0.000 1.054 321 V CA -0.640 61.709 62.300 0.081 0.000 0.928 321 V CB 1.657 33.531 31.823 0.084 0.000 1.007 321 V HN 0.926 nan 8.190 nan 0.000 0.437 322 L N 4.678 125.972 121.223 0.120 0.000 2.740 322 L HA 0.532 4.872 4.340 -0.000 0.000 0.250 322 L C -0.847 176.152 176.870 0.215 0.000 0.997 322 L CA -0.167 54.779 54.840 0.176 0.000 0.968 322 L CB 0.791 42.935 42.059 0.142 0.000 1.248 322 L HN 0.999 nan 8.230 nan 0.000 0.476 323 E N 3.039 123.370 120.200 0.218 0.000 2.380 323 E HA 0.361 4.711 4.350 -0.000 0.000 0.281 323 E C -1.862 174.650 176.600 -0.147 0.000 0.999 323 E CA -1.038 55.420 56.400 0.098 0.000 0.800 323 E CB 2.045 31.757 29.700 0.020 0.000 1.228 323 E HN 0.357 nan 8.360 nan 0.000 0.436 324 L N 1.707 122.550 121.223 -0.634 0.000 2.367 324 L HA 0.304 4.644 4.340 -0.000 0.000 0.275 324 L C -0.197 176.403 176.870 -0.450 0.000 1.129 324 L CA 0.546 54.793 54.840 -0.988 0.000 0.839 324 L CB 0.682 41.871 42.059 -1.450 0.000 1.133 324 L HN 0.733 nan 8.230 nan 0.000 0.453 325 E N 4.645 124.646 120.200 -0.332 0.000 3.108 325 E HA 0.468 4.818 4.350 -0.000 0.000 0.228 325 E C 0.207 176.702 176.600 -0.174 0.000 1.176 325 E CA 0.349 56.632 56.400 -0.195 0.000 0.881 325 E CB 0.049 29.674 29.700 -0.126 0.000 1.354 325 E HN 0.980 nan 8.360 nan 0.000 0.400 326 G N 3.876 112.567 108.800 -0.182 0.000 2.742 326 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.255 326 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.255 326 G C 0.635 175.441 174.900 -0.157 0.000 1.322 326 G CA 0.226 45.245 45.100 -0.135 0.000 0.967 326 G HN 0.428 nan 8.290 nan 0.000 0.556 327 K N 0.609 120.942 120.400 -0.111 0.000 2.352 327 K HA 0.214 4.534 4.320 -0.000 0.000 0.194 327 K C 1.042 177.593 176.600 -0.081 0.000 1.038 327 K CA 0.130 56.370 56.287 -0.079 0.000 1.023 327 K CB 0.281 32.767 32.500 -0.023 0.000 0.840 327 K HN 0.232 nan 8.250 nan 0.000 0.519 328 K N 0.665 121.007 120.400 -0.097 0.000 2.312 328 K HA 0.037 4.357 4.320 -0.000 0.000 0.287 328 K C -1.288 175.259 176.600 -0.089 0.000 1.062 328 K CA -0.286 55.980 56.287 -0.035 0.000 0.934 328 K CB 0.418 32.906 32.500 -0.020 0.000 1.027 328 K HN 0.015 nan 8.250 nan 0.000 0.478 329 W N 5.879 127.206 121.300 0.044 0.000 2.422 329 W HA 0.181 4.841 4.660 -0.000 0.000 0.349 329 W C 0.268 176.829 176.519 0.070 0.000 1.062 329 W CA -0.653 56.719 57.345 0.046 0.000 1.497 329 W CB 0.544 30.027 29.460 0.040 0.000 1.407 329 W HN 0.228 nan 8.180 nan 0.000 0.393 330 R N 3.013 123.655 120.500 0.237 0.000 2.248 330 R HA 0.325 4.665 4.340 -0.000 0.000 0.328 330 R C -0.554 175.887 176.300 0.235 0.000 1.067 330 R CA -0.577 55.647 56.100 0.206 0.000 0.924 330 R CB 1.149 31.508 30.300 0.098 0.000 1.013 330 R HN 0.265 nan 8.270 nan 0.000 0.454 331 V N 3.177 123.231 119.914 0.234 0.000 2.419 331 V HA 0.368 4.488 4.120 -0.000 0.000 0.287 331 V C -0.911 175.294 176.094 0.184 0.000 1.017 331 V CA -0.354 62.057 62.300 0.185 0.000 0.844 331 V CB 1.291 33.204 31.823 0.149 0.000 1.011 331 V HN 0.929 nan 8.190 nan 0.000 0.429 332 E N 4.091 124.389 120.200 0.163 0.000 2.429 332 E HA 0.542 4.892 4.350 -0.000 0.000 0.276 332 E C -0.344 176.313 176.600 0.096 0.000 0.953 332 E CA -0.949 55.553 56.400 0.170 0.000 0.787 332 E CB 1.280 31.141 29.700 0.268 0.000 1.307 332 E HN 0.461 nan 8.360 nan 0.000 0.458 333 N N 0.167 118.896 118.700 0.048 0.000 2.713 333 N HA -0.156 4.584 4.740 -0.000 0.000 0.251 333 N C -0.661 174.857 175.510 0.014 0.000 1.117 333 N CA 1.055 54.114 53.050 0.014 0.000 0.770 333 N CB -0.816 37.692 38.487 0.034 0.000 1.137 333 N HN 0.552 nan 8.380 nan 0.000 0.566 334 Q N 0.933 120.745 119.800 0.020 0.000 2.364 334 Q HA 0.285 4.625 4.340 -0.000 0.000 0.267 334 Q C 0.085 176.086 176.000 0.002 0.000 0.999 334 Q CA 0.776 56.590 55.803 0.017 0.000 0.886 334 Q CB 0.972 29.724 28.738 0.023 0.000 1.243 334 Q HN 0.255 nan 8.270 nan 0.000 0.415 335 E N 1.637 121.838 120.200 0.002 0.000 2.274 335 E HA 0.188 4.538 4.350 -0.000 0.000 0.269 335 E C -0.783 175.815 176.600 -0.002 0.000 0.891 335 E CA -0.369 56.029 56.400 -0.004 0.000 0.784 335 E CB 0.787 30.484 29.700 -0.005 0.000 1.225 335 E HN 0.508 nan 8.360 nan 0.000 0.412 336 N N 0.698 119.395 118.700 -0.005 0.000 2.708 336 N HA -0.169 4.571 4.740 -0.000 0.000 0.251 336 N C -0.373 175.135 175.510 -0.004 0.000 1.123 336 N CA 1.040 54.087 53.050 -0.005 0.000 0.739 336 N CB -1.317 37.167 38.487 -0.005 0.000 1.113 336 N HN 0.157 nan 8.380 nan 0.000 0.561 337 V N 0.056 119.969 119.914 -0.002 0.000 3.134 337 V HA 0.597 4.717 4.120 -0.000 0.000 0.313 337 V C 1.381 177.472 176.094 -0.006 0.000 1.069 337 V CA 0.319 62.618 62.300 -0.001 0.000 1.048 337 V CB 1.869 33.695 31.823 0.004 0.000 1.119 337 V HN 0.404 nan 8.190 nan 0.000 0.461 338 S N -1.033 114.663 115.700 -0.008 0.000 2.702 338 S HA 0.053 4.523 4.470 -0.000 0.000 0.257 338 S C 0.439 175.030 174.600 -0.016 0.000 0.981 338 S CA 0.156 58.348 58.200 -0.013 0.000 1.414 338 S CB -0.803 62.387 63.200 -0.015 0.000 1.239 338 S HN 0.910 nan 8.310 nan 0.000 0.676 339 N N 0.611 119.303 118.700 -0.012 0.000 2.184 339 N HA 0.304 5.044 4.740 -0.000 0.000 0.206 339 N C -0.425 175.075 175.510 -0.017 0.000 1.151 339 N CA -0.660 52.381 53.050 -0.015 0.000 0.878 339 N CB 0.004 38.484 38.487 -0.011 0.000 1.014 339 N HN 0.105 nan 8.380 nan 0.000 0.512 340 L N 2.115 123.329 121.223 -0.015 0.000 2.653 340 L HA 0.000 4.340 4.340 -0.000 0.000 0.288 340 L C -0.177 176.669 176.870 -0.040 0.000 1.243 340 L CA 0.648 55.477 54.840 -0.019 0.000 0.906 340 L CB 0.340 42.393 42.059 -0.010 0.000 1.154 340 L HN 0.065 nan 8.230 nan 0.000 0.498 341 V N 5.478 125.358 119.914 -0.057 0.000 2.851 341 V HA 0.423 4.543 4.120 -0.000 0.000 0.307 341 V C -0.188 175.814 176.094 -0.153 0.000 1.129 341 V CA -0.545 61.702 62.300 -0.088 0.000 0.932 341 V CB 2.366 34.151 31.823 -0.063 0.000 1.024 341 V HN 0.468 nan 8.190 nan 0.000 0.426 342 I N 3.508 123.934 120.570 -0.240 0.000 2.503 342 I HA 0.324 4.494 4.170 -0.000 0.000 0.277 342 I C 1.166 177.098 176.117 -0.308 0.000 1.078 342 I CA -0.329 60.705 61.300 -0.443 0.000 1.184 342 I CB 1.323 38.852 38.000 -0.786 0.000 1.353 342 I HN 0.681 nan 8.210 nan 0.000 0.490 343 E N 3.408 123.500 120.200 -0.181 0.000 2.007 343 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 343 E C 0.643 177.207 176.600 -0.060 0.000 0.999 343 E CA 1.178 57.525 56.400 -0.089 0.000 0.811 343 E CB -0.033 29.645 29.700 -0.036 0.000 0.762 343 E HN 0.712 nan 8.360 nan 0.000 0.450 344 D N 0.090 120.484 120.400 -0.011 0.000 2.352 344 D HA 0.020 4.660 4.640 -0.000 0.000 0.238 344 D C -0.196 176.146 176.300 0.069 0.000 1.286 344 D CA 0.551 54.597 54.000 0.077 0.000 0.923 344 D CB 1.237 42.154 40.800 0.194 0.000 1.146 344 D HN -0.089 nan 8.370 nan 0.000 0.471 345 T N -0.455 114.188 114.554 0.148 0.000 3.121 345 T HA 0.239 4.589 4.350 -0.000 0.000 0.377 345 T C -1.738 173.058 174.700 0.159 0.000 1.820 345 T CA -0.670 61.533 62.100 0.172 0.000 1.098 345 T CB 1.258 70.156 68.868 0.049 0.000 1.681 345 T HN 0.534 nan 8.240 nan 0.000 0.492 346 E N 1.240 121.551 120.200 0.185 0.000 2.266 346 E HA 0.495 4.845 4.350 -0.000 0.000 0.268 346 E C 0.544 177.208 176.600 0.106 0.000 0.879 346 E CA -0.772 55.702 56.400 0.123 0.000 0.762 346 E CB 1.746 31.512 29.700 0.110 0.000 1.199 346 E HN 0.406 nan 8.360 nan 0.000 0.422 347 L N 3.918 125.186 121.223 0.076 0.000 2.189 347 L HA -0.183 4.157 4.340 -0.000 0.000 0.214 347 L C 1.795 178.702 176.870 0.062 0.000 1.097 347 L CA 1.896 56.774 54.840 0.064 0.000 0.764 347 L CB -0.133 41.956 42.059 0.049 0.000 0.900 347 L HN 0.486 nan 8.230 nan 0.000 0.436 348 K N -0.759 119.677 120.400 0.061 0.000 2.374 348 K HA 0.064 4.383 4.320 -0.000 0.000 0.196 348 K C 0.440 177.077 176.600 0.062 0.000 1.023 348 K CA -0.031 56.287 56.287 0.051 0.000 1.103 348 K CB -0.055 32.466 32.500 0.035 0.000 0.848 348 K HN 0.451 nan 8.250 nan 0.000 0.528 349 Q N 1.128 120.985 119.800 0.096 0.000 2.500 349 Q HA 0.303 4.643 4.340 -0.000 0.000 0.215 349 Q C 0.104 176.186 176.000 0.137 0.000 1.062 349 Q CA -0.383 55.499 55.803 0.132 0.000 0.996 349 Q CB 1.430 30.321 28.738 0.256 0.000 1.239 349 Q HN 0.198 nan 8.270 nan 0.000 0.578 350 V N -3.645 116.369 119.914 0.167 0.000 3.159 350 V HA 0.950 5.070 4.120 -0.000 0.000 0.308 350 V C -1.677 174.549 176.094 0.219 0.000 1.190 350 V CA -0.961 61.424 62.300 0.141 0.000 1.037 350 V CB 1.814 33.697 31.823 0.100 0.000 1.060 350 V HN 0.826 nan 8.190 nan 0.000 0.437 351 A N 1.641 124.557 122.820 0.159 0.000 2.371 351 A HA 0.858 5.178 4.320 -0.000 0.000 0.311 351 A C -1.690 175.989 177.584 0.158 0.000 1.068 351 A CA -0.590 51.565 52.037 0.196 0.000 0.744 351 A CB 1.606 20.663 19.000 0.095 0.000 1.239 351 A HN 1.517 nan 8.150 nan 0.000 0.435 352 Y N 2.540 122.899 120.300 0.098 0.000 2.526 352 Y HA 0.529 5.079 4.550 -0.000 0.000 0.328 352 Y C -0.843 175.121 175.900 0.106 0.000 0.995 352 Y CA -0.411 57.733 58.100 0.072 0.000 1.304 352 Y CB 0.987 39.472 38.460 0.041 0.000 1.096 352 Y HN 0.557 nan 8.280 nan 0.000 0.499 353 I N 6.837 127.421 120.570 0.023 0.000 2.308 353 I HA 0.117 4.287 4.170 -0.000 0.000 0.293 353 I C -0.811 175.403 176.117 0.161 0.000 1.078 353 I CA -0.226 61.131 61.300 0.095 0.000 1.292 353 I CB 0.039 38.046 38.000 0.012 0.000 1.423 353 I HN 0.471 nan 8.210 nan 0.000 0.493 354 Y N 5.659 126.045 120.300 0.144 0.000 2.509 354 Y HA 0.349 4.899 4.550 -0.000 0.000 0.341 354 Y C 0.641 176.598 175.900 0.096 0.000 1.038 354 Y CA -2.042 56.158 58.100 0.166 0.000 1.089 354 Y CB 1.148 39.783 38.460 0.292 0.000 1.241 354 Y HN 0.448 nan 8.280 nan 0.000 0.468 355 K N 2.311 122.368 120.400 -0.570 0.000 3.415 355 K HA -0.215 4.105 4.320 -0.000 0.000 0.271 355 K C -1.257 175.242 176.600 -0.169 0.000 0.876 355 K CA 0.717 56.728 56.287 -0.459 0.000 0.670 355 K CB -1.458 30.672 32.500 -0.616 0.000 1.510 355 K HN 0.493 nan 8.250 nan 0.000 0.455 356 C N 0.643 119.890 119.300 -0.088 0.000 2.322 356 C HA 0.638 5.098 4.460 -0.000 0.000 0.324 356 C C 0.203 175.171 174.990 -0.036 0.000 1.284 356 C CA -0.991 58.005 59.018 -0.036 0.000 1.606 356 C CB 0.824 28.563 27.740 -0.002 0.000 2.251 356 C HN 0.388 nan 8.230 nan 0.000 0.502 357 V N 4.156 124.052 119.914 -0.029 0.000 2.735 357 V HA 0.671 4.791 4.120 -0.000 0.000 0.310 357 V C 0.090 176.175 176.094 -0.015 0.000 1.061 357 V CA -0.334 61.951 62.300 -0.024 0.000 0.913 357 V CB 1.618 33.425 31.823 -0.028 0.000 1.005 357 V HN 0.951 nan 8.190 nan 0.000 0.428 358 N N 2.640 121.332 118.700 -0.013 0.000 2.721 358 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 358 N C -0.069 175.435 175.510 -0.011 0.000 1.072 358 N CA 1.535 54.578 53.050 -0.012 0.000 0.710 358 N CB -1.109 37.371 38.487 -0.011 0.000 0.993 358 N HN 1.067 nan 8.380 nan 0.000 0.547 359 T N -0.294 114.254 114.554 -0.009 0.000 2.940 359 T HA 0.614 4.964 4.350 -0.000 0.000 0.288 359 T C -0.068 174.626 174.700 -0.009 0.000 1.033 359 T CA -0.280 61.816 62.100 -0.007 0.000 1.033 359 T CB 1.903 70.770 68.868 -0.001 0.000 1.079 359 T HN 0.057 nan 8.240 nan 0.000 0.496 360 T N 2.838 117.386 114.554 -0.010 0.000 2.937 360 T HA 0.572 4.922 4.350 -0.000 0.000 0.297 360 T C -1.436 173.255 174.700 -0.014 0.000 0.991 360 T CA -0.549 61.542 62.100 -0.015 0.000 0.990 360 T CB 0.669 69.523 68.868 -0.023 0.000 0.991 360 T HN 0.328 nan 8.240 nan 0.000 0.440 361 L N 3.897 125.113 121.223 -0.011 0.000 2.370 361 L HA 0.708 5.048 4.340 -0.000 0.000 0.266 361 L C -1.224 175.638 176.870 -0.013 0.000 1.002 361 L CA -0.690 54.141 54.840 -0.015 0.000 0.818 361 L CB 2.172 44.225 42.059 -0.010 0.000 1.325 361 L HN 0.741 nan 8.230 nan 0.000 0.418 362 Q N 3.944 123.726 119.800 -0.030 0.000 2.347 362 Q HA 0.581 4.921 4.340 -0.000 0.000 0.271 362 Q C -1.970 173.998 176.000 -0.053 0.000 1.064 362 Q CA -0.624 55.166 55.803 -0.022 0.000 0.800 362 Q CB 2.499 31.218 28.738 -0.032 0.000 1.304 362 Q HN 0.708 nan 8.270 nan 0.000 0.438 363 I N 3.801 124.359 120.570 -0.019 0.000 2.382 363 I HA 0.368 4.538 4.170 -0.000 0.000 0.285 363 I C -0.625 175.475 176.117 -0.029 0.000 1.007 363 I CA -0.765 60.491 61.300 -0.073 0.000 1.142 363 I CB 1.651 39.614 38.000 -0.063 0.000 1.289 363 I HN 0.451 nan 8.210 nan 0.000 0.453 364 K N 5.181 125.538 120.400 -0.072 0.000 2.227 364 K HA 0.718 5.038 4.320 -0.000 0.000 0.280 364 K C 0.258 176.845 176.600 -0.022 0.000 1.041 364 K CA -0.375 55.891 56.287 -0.036 0.000 0.905 364 K CB 1.534 34.008 32.500 -0.044 0.000 1.068 364 K HN 0.885 nan 8.250 nan 0.000 0.470 365 G N 1.785 110.592 108.800 0.012 0.000 2.570 365 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 365 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 365 G C -1.349 173.586 174.900 0.057 0.000 1.257 365 G CA -0.960 44.157 45.100 0.029 0.000 0.846 365 G HN 0.514 nan 8.290 nan 0.000 0.627 366 K N 0.590 121.027 120.400 0.062 0.000 2.262 366 K HA 0.615 4.935 4.320 -0.000 0.000 0.282 366 K C 0.831 177.476 176.600 0.075 0.000 1.066 366 K CA -0.568 55.766 56.287 0.078 0.000 0.901 366 K CB 0.080 32.620 32.500 0.066 0.000 1.089 366 K HN 0.671 nan 8.250 nan 0.000 0.476 367 I N 0.069 120.686 120.570 0.078 0.000 3.237 367 I HA 0.382 4.552 4.170 -0.000 0.000 0.308 367 I C 0.828 176.978 176.117 0.055 0.000 1.093 367 I CA -1.083 60.261 61.300 0.074 0.000 1.001 367 I CB 1.290 39.338 38.000 0.080 0.000 1.245 367 I HN 0.446 nan 8.210 nan 0.000 0.485 368 N N 0.598 119.330 118.700 0.052 0.000 2.109 368 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 368 N C -0.016 175.501 175.510 0.011 0.000 1.034 368 N CA 1.503 54.574 53.050 0.036 0.000 0.846 368 N CB 0.242 38.752 38.487 0.039 0.000 1.010 368 N HN 0.875 nan 8.380 nan 0.000 0.425 369 S N -1.582 114.117 115.700 -0.001 0.000 2.587 369 S HA 0.530 5.000 4.470 -0.000 0.000 0.269 369 S C -1.079 173.478 174.600 -0.073 0.000 1.154 369 S CA -1.062 57.109 58.200 -0.048 0.000 0.824 369 S CB 1.287 64.472 63.200 -0.024 0.000 1.118 369 S HN 0.077 nan 8.310 nan 0.000 0.462 370 I N 0.727 121.204 120.570 -0.154 0.000 2.785 370 I HA 0.667 4.837 4.170 -0.000 0.000 0.302 370 I C -0.825 175.183 176.117 -0.181 0.000 1.069 370 I CA -0.671 60.522 61.300 -0.179 0.000 1.045 370 I CB 2.724 40.530 38.000 -0.324 0.000 1.236 370 I HN 0.725 nan 8.210 nan 0.000 0.429 371 T N 3.530 117.948 114.554 -0.226 0.000 3.031 371 T HA 0.310 4.660 4.350 -0.000 0.000 0.305 371 T C -0.722 173.727 174.700 -0.420 0.000 0.985 371 T CA -0.364 61.532 62.100 -0.341 0.000 1.008 371 T CB 1.736 70.309 68.868 -0.492 0.000 1.005 371 T HN 0.172 nan 8.240 nan 0.000 0.444 372 V N 3.985 123.747 119.914 -0.254 0.000 2.304 372 V HA 0.388 4.508 4.120 -0.000 0.000 0.269 372 V C -0.275 175.739 176.094 -0.132 0.000 1.036 372 V CA -0.567 61.632 62.300 -0.168 0.000 0.840 372 V CB 0.906 32.680 31.823 -0.081 0.000 1.036 372 V HN 0.792 nan 8.190 nan 0.000 0.466 373 D N 4.260 124.592 120.400 -0.113 0.000 2.308 373 D HA 0.286 4.926 4.640 -0.000 0.000 0.242 373 D C 0.291 176.696 176.300 0.175 0.000 1.059 373 D CA -0.545 53.497 54.000 0.071 0.000 0.830 373 D CB 0.763 41.665 40.800 0.171 0.000 1.161 373 D HN 0.497 nan 8.370 nan 0.000 0.494 374 N N 1.823 120.579 118.700 0.094 0.000 2.746 374 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 374 N C -1.304 174.163 175.510 -0.071 0.000 1.055 374 N CA 0.685 53.737 53.050 0.004 0.000 0.699 374 N CB -0.940 37.518 38.487 -0.049 0.000 0.919 374 N HN 0.355 nan 8.380 nan 0.000 0.548 375 C N 0.223 119.504 119.300 -0.032 0.000 2.529 375 C HA 0.668 5.128 4.460 -0.000 0.000 0.329 375 C C 0.486 175.463 174.990 -0.021 0.000 1.194 375 C CA -0.846 58.149 59.018 -0.037 0.000 1.779 375 C CB 1.870 29.598 27.740 -0.021 0.000 2.322 375 C HN 0.375 nan 8.230 nan 0.000 0.500 376 K N 1.089 121.475 120.400 -0.022 0.000 2.378 376 K HA 0.403 4.723 4.320 -0.000 0.000 0.252 376 K C -0.551 176.044 176.600 -0.007 0.000 0.931 376 K CA -0.472 55.808 56.287 -0.011 0.000 0.794 376 K CB 0.652 33.142 32.500 -0.016 0.000 1.181 376 K HN 0.508 nan 8.250 nan 0.000 0.425 377 K N 1.456 121.856 120.400 0.000 0.000 3.156 377 K HA -0.199 4.121 4.320 -0.000 0.000 0.266 377 K C -1.003 175.594 176.600 -0.004 0.000 0.966 377 K CA 0.353 56.639 56.287 -0.002 0.000 0.719 377 K CB -1.281 31.214 32.500 -0.008 0.000 1.333 377 K HN 0.529 nan 8.250 nan 0.000 0.468 378 L N -0.333 120.892 121.223 0.003 0.000 2.307 378 L HA 0.609 4.949 4.340 -0.000 0.000 0.282 378 L C 0.489 177.364 176.870 0.008 0.000 1.051 378 L CA 0.103 54.945 54.840 0.002 0.000 0.804 378 L CB 1.405 43.466 42.059 0.003 0.000 1.197 378 L HN 0.221 nan 8.230 nan 0.000 0.431 379 G N 5.489 114.289 108.800 -0.000 0.000 2.533 379 G HA2 0.532 4.492 3.960 -0.000 0.000 0.310 379 G HA3 0.532 4.492 3.960 -0.000 0.000 0.310 379 G C -1.713 173.190 174.900 0.006 0.000 1.266 379 G CA -0.373 44.724 45.100 -0.004 0.000 0.967 379 G HN 0.570 nan 8.290 nan 0.000 0.493 380 L N 3.488 124.730 121.223 0.033 0.000 2.346 380 L HA 0.875 5.215 4.340 -0.000 0.000 0.274 380 L C -0.810 176.119 176.870 0.098 0.000 1.007 380 L CA -1.072 53.807 54.840 0.065 0.000 0.818 380 L CB 2.390 44.500 42.059 0.086 0.000 1.284 380 L HN 0.515 nan 8.230 nan 0.000 0.424 381 V N 5.819 125.797 119.914 0.106 0.000 2.655 381 V HA 0.690 4.810 4.120 -0.000 0.000 0.301 381 V C -1.359 174.818 176.094 0.139 0.000 1.082 381 V CA -0.322 62.017 62.300 0.065 0.000 0.899 381 V CB 1.369 33.166 31.823 -0.044 0.000 1.014 381 V HN 0.822 nan 8.190 nan 0.000 0.429 382 F N 3.275 123.209 119.950 -0.027 0.000 2.654 382 F HA 0.842 5.369 4.527 -0.000 0.000 0.334 382 F C 0.192 175.984 175.800 -0.013 0.000 1.078 382 F CA -0.804 57.179 58.000 -0.028 0.000 0.986 382 F CB 1.177 40.163 39.000 -0.024 0.000 1.362 382 F HN 0.362 nan 8.300 nan 0.000 0.498 383 D N -0.039 120.404 120.400 0.072 0.000 2.429 383 D HA 0.161 4.801 4.640 -0.000 0.000 0.242 383 D C -0.796 175.520 176.300 0.026 0.000 1.076 383 D CA 1.213 55.199 54.000 -0.024 0.000 0.955 383 D CB -0.022 40.793 40.800 0.025 0.000 1.076 383 D HN 0.617 nan 8.370 nan 0.000 0.448 384 D N -0.959 119.553 120.400 0.187 0.000 2.671 384 D HA 0.568 5.208 4.640 -0.000 0.000 0.232 384 D C -1.216 175.248 176.300 0.273 0.000 1.114 384 D CA -0.511 53.613 54.000 0.208 0.000 0.858 384 D CB 3.156 44.020 40.800 0.107 0.000 1.544 384 D HN -0.256 nan 8.370 nan 0.000 0.471 385 V N 1.854 121.915 119.914 0.246 0.000 2.638 385 V HA 0.149 4.269 4.120 -0.000 0.000 0.306 385 V C 0.709 176.858 176.094 0.092 0.000 1.052 385 V CA -0.637 61.740 62.300 0.130 0.000 0.885 385 V CB 2.044 33.898 31.823 0.053 0.000 0.999 385 V HN 0.507 nan 8.190 nan 0.000 0.424 386 V N 3.306 123.255 119.914 0.058 0.000 2.591 386 V HA 0.064 4.184 4.120 -0.000 0.000 0.249 386 V C 1.571 177.688 176.094 0.038 0.000 1.053 386 V CA 2.410 64.738 62.300 0.048 0.000 1.068 386 V CB -0.174 31.673 31.823 0.040 0.000 0.689 386 V HN 1.005 nan 8.190 nan 0.000 0.462 387 G N -1.497 107.320 108.800 0.027 0.000 2.474 387 G HA2 0.416 4.376 3.960 -0.000 0.000 0.205 387 G HA3 0.416 4.376 3.960 -0.000 0.000 0.205 387 G C -0.283 174.624 174.900 0.012 0.000 1.934 387 G CA -0.056 45.055 45.100 0.019 0.000 0.713 387 G HN 0.213 nan 8.290 nan 0.000 0.773 388 I N 0.418 120.983 120.570 -0.009 0.000 2.740 388 I HA 0.641 4.810 4.170 -0.000 0.000 0.303 388 I C -1.351 174.724 176.117 -0.071 0.000 1.044 388 I CA -1.036 60.251 61.300 -0.022 0.000 1.064 388 I CB 2.592 40.584 38.000 -0.013 0.000 1.249 388 I HN 0.071 nan 8.210 nan 0.000 0.433 389 V N 6.118 125.983 119.914 -0.082 0.000 2.378 389 V HA 0.397 4.517 4.120 -0.000 0.000 0.288 389 V C -0.661 175.381 176.094 -0.087 0.000 1.016 389 V CA -0.539 61.670 62.300 -0.151 0.000 0.840 389 V CB 1.483 33.178 31.823 -0.213 0.000 0.994 389 V HN 0.672 nan 8.190 nan 0.000 0.431 390 E N 4.856 124.997 120.200 -0.099 0.000 2.166 390 E HA 0.592 4.942 4.350 -0.000 0.000 0.275 390 E C -1.271 175.283 176.600 -0.078 0.000 0.941 390 E CA -0.723 55.636 56.400 -0.070 0.000 0.784 390 E CB 2.566 32.228 29.700 -0.063 0.000 1.115 390 E HN 0.494 nan 8.360 nan 0.000 0.399 391 I N 4.036 124.581 120.570 -0.041 0.000 2.502 391 I HA 0.315 4.485 4.170 -0.000 0.000 0.276 391 I C -0.566 175.543 176.117 -0.013 0.000 1.057 391 I CA -0.076 61.206 61.300 -0.030 0.000 1.163 391 I CB 0.801 38.799 38.000 -0.004 0.000 1.288 391 I HN 0.448 nan 8.210 nan 0.000 0.479 392 I N 5.017 125.577 120.570 -0.016 0.000 2.562 392 I HA 0.425 4.595 4.170 -0.000 0.000 0.301 392 I C 0.029 176.163 176.117 0.029 0.000 1.003 392 I CA -0.416 60.890 61.300 0.010 0.000 1.127 392 I CB 1.044 39.054 38.000 0.018 0.000 1.304 392 I HN 0.684 nan 8.210 nan 0.000 0.446 393 N N 2.988 121.709 118.700 0.036 0.000 2.714 393 N HA -0.199 4.541 4.740 -0.000 0.000 0.252 393 N C -1.033 174.496 175.510 0.031 0.000 1.014 393 N CA 0.812 53.887 53.050 0.042 0.000 0.735 393 N CB -0.872 37.655 38.487 0.066 0.000 0.924 393 N HN 0.484 nan 8.380 nan 0.000 0.540 394 S N -0.413 115.300 115.700 0.022 0.000 2.715 394 S HA 0.708 5.178 4.470 -0.000 0.000 0.307 394 S C -0.104 174.507 174.600 0.018 0.000 1.119 394 S CA -0.848 57.361 58.200 0.015 0.000 0.937 394 S CB 2.251 65.458 63.200 0.011 0.000 1.150 394 S HN 0.187 nan 8.310 nan 0.000 0.521 395 K N 1.376 121.786 120.400 0.016 0.000 2.507 395 K HA 0.408 4.728 4.320 -0.000 0.000 0.251 395 K C -1.859 174.758 176.600 0.029 0.000 0.943 395 K CA -0.396 55.905 56.287 0.022 0.000 0.794 395 K CB 1.116 33.625 32.500 0.014 0.000 1.188 395 K HN 0.529 nan 8.250 nan 0.000 0.428 396 D N 1.078 121.507 120.400 0.049 0.000 2.927 396 D HA -0.147 4.492 4.640 -0.000 0.000 0.236 396 D C -0.921 175.415 176.300 0.061 0.000 1.163 396 D CA 0.731 54.770 54.000 0.065 0.000 0.801 396 D CB -0.884 39.938 40.800 0.038 0.000 0.975 396 D HN 0.072 nan 8.370 nan 0.000 0.413 397 V N 0.985 120.949 119.914 0.084 0.000 2.547 397 V HA 0.414 4.534 4.120 -0.000 0.000 0.299 397 V C 0.617 176.784 176.094 0.122 0.000 1.040 397 V CA -0.541 61.804 62.300 0.074 0.000 0.913 397 V CB 2.404 34.260 31.823 0.055 0.000 0.992 397 V HN 0.165 nan 8.190 nan 0.000 0.449 398 K N 3.592 124.053 120.400 0.102 0.000 2.413 398 K HA 0.728 5.048 4.320 -0.000 0.000 0.257 398 K C -1.763 174.921 176.600 0.140 0.000 0.946 398 K CA -0.402 55.975 56.287 0.149 0.000 0.823 398 K CB 1.945 34.497 32.500 0.086 0.000 1.109 398 K HN 0.495 nan 8.250 nan 0.000 0.427 399 V N 3.382 123.417 119.914 0.202 0.000 2.680 399 V HA 0.438 4.558 4.120 -0.000 0.000 0.309 399 V C -0.841 175.386 176.094 0.221 0.000 1.052 399 V CA -0.876 61.552 62.300 0.215 0.000 0.908 399 V CB 1.550 33.512 31.823 0.232 0.000 1.001 399 V HN 0.869 nan 8.190 nan 0.000 0.431 400 Q N 2.761 122.642 119.800 0.134 0.000 2.289 400 Q HA 0.692 5.032 4.340 -0.000 0.000 0.270 400 Q C -1.859 173.921 176.000 -0.366 0.000 1.038 400 Q CA -0.601 55.180 55.803 -0.037 0.000 0.812 400 Q CB 2.419 31.067 28.738 -0.149 0.000 1.300 400 Q HN 0.638 nan 8.270 nan 0.000 0.427 401 V N 3.841 123.508 119.914 -0.413 0.000 2.394 401 V HA 0.311 4.431 4.120 -0.000 0.000 0.282 401 V C 0.611 176.502 176.094 -0.339 0.000 1.031 401 V CA -0.743 61.114 62.300 -0.737 0.000 0.881 401 V CB 1.207 32.773 31.823 -0.428 0.000 0.982 401 V HN 0.980 nan 8.190 nan 0.000 0.451 402 M N 2.574 121.972 119.600 -0.336 0.000 2.447 402 M HA 0.222 4.702 4.480 -0.000 0.000 0.266 402 M C 1.490 177.729 176.300 -0.100 0.000 1.120 402 M CA 1.369 56.582 55.300 -0.146 0.000 1.166 402 M CB -0.605 31.923 32.600 -0.120 0.000 1.349 402 M HN 0.843 nan 8.290 nan 0.000 0.463 403 G N -0.066 108.658 108.800 -0.127 0.000 3.198 403 G HA2 0.213 4.173 3.960 -0.000 0.000 0.203 403 G HA3 0.213 4.173 3.960 -0.000 0.000 0.203 403 G C -0.279 174.601 174.900 -0.033 0.000 1.950 403 G CA -0.212 44.855 45.100 -0.054 0.000 0.798 403 G HN 0.232 nan 8.290 nan 0.000 0.720 404 K N -0.849 119.557 120.400 0.010 0.000 2.371 404 K HA 0.619 4.939 4.320 -0.000 0.000 0.251 404 K C -2.073 174.598 176.600 0.119 0.000 0.934 404 K CA -0.624 55.692 56.287 0.048 0.000 0.798 404 K CB 2.570 35.098 32.500 0.046 0.000 1.204 404 K HN 0.277 nan 8.250 nan 0.000 0.427 405 V N 6.072 126.064 119.914 0.130 0.000 2.655 405 V HA 0.323 4.443 4.120 -0.000 0.000 0.301 405 V C -2.347 173.814 176.094 0.112 0.000 1.082 405 V CA -1.862 60.548 62.300 0.183 0.000 0.899 405 V CB 2.030 34.050 31.823 0.329 0.000 1.014 405 V HN 0.759 nan 8.190 nan 0.000 0.429 406 P HA 0.033 nan 4.420 nan 0.000 0.214 406 P C 0.349 177.679 177.300 0.050 0.000 1.162 406 P CA 1.430 64.564 63.100 0.055 0.000 0.879 406 P CB 0.111 31.836 31.700 0.043 0.000 0.786 407 T N -2.363 112.221 114.554 0.050 0.000 2.933 407 T HA 0.588 4.938 4.350 -0.000 0.000 0.305 407 T C -1.269 173.456 174.700 0.042 0.000 1.092 407 T CA -0.831 61.293 62.100 0.040 0.000 1.008 407 T CB 0.833 69.715 68.868 0.023 0.000 1.102 407 T HN -0.205 nan 8.240 nan 0.000 0.469 408 I N 3.627 124.223 120.570 0.044 0.000 2.411 408 I HA 0.386 4.556 4.170 -0.000 0.000 0.284 408 I C 0.137 176.268 176.117 0.023 0.000 1.012 408 I CA -0.821 60.503 61.300 0.041 0.000 1.119 408 I CB 1.826 39.870 38.000 0.073 0.000 1.261 408 I HN 0.759 nan 8.210 nan 0.000 0.448 409 S N 8.080 123.785 115.700 0.008 0.000 2.429 409 S HA 0.617 5.087 4.470 -0.000 0.000 0.302 409 S C -0.600 174.002 174.600 0.004 0.000 1.115 409 S CA -0.498 57.705 58.200 0.005 0.000 1.095 409 S CB 0.416 63.616 63.200 -0.001 0.000 0.987 409 S HN 0.460 nan 8.310 nan 0.000 0.474 410 I N 4.900 125.476 120.570 0.010 0.000 2.330 410 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 410 I C -0.091 176.035 176.117 0.014 0.000 1.001 410 I CA -0.595 60.712 61.300 0.012 0.000 1.193 410 I CB 1.318 39.327 38.000 0.015 0.000 1.345 410 I HN 0.563 nan 8.210 nan 0.000 0.461 411 N N 5.378 124.086 118.700 0.013 0.000 2.249 411 N HA 0.312 5.052 4.740 -0.000 0.000 0.296 411 N C -0.637 174.886 175.510 0.021 0.000 1.051 411 N CA -0.769 52.291 53.050 0.017 0.000 0.815 411 N CB 1.486 39.981 38.487 0.014 0.000 1.487 411 N HN 0.384 nan 8.380 nan 0.000 0.475 412 K N 0.315 120.730 120.400 0.025 0.000 3.078 412 K HA -0.168 4.152 4.320 -0.000 0.000 0.261 412 K C -0.816 175.800 176.600 0.026 0.000 0.947 412 K CA 0.933 57.236 56.287 0.027 0.000 0.702 412 K CB -1.550 30.968 32.500 0.029 0.000 1.318 412 K HN 0.550 nan 8.250 nan 0.000 0.473 413 T N 0.592 115.160 114.554 0.024 0.000 2.841 413 T HA 0.252 4.602 4.350 -0.000 0.000 0.283 413 T C -0.688 174.025 174.700 0.022 0.000 1.000 413 T CA -0.831 61.282 62.100 0.023 0.000 0.977 413 T CB 1.520 70.400 68.868 0.021 0.000 0.979 413 T HN 0.024 nan 8.240 nan 0.000 0.446 414 D N 2.024 122.437 120.400 0.023 0.000 2.440 414 D HA 0.501 5.141 4.640 -0.000 0.000 0.239 414 D C 0.345 176.662 176.300 0.029 0.000 1.084 414 D CA 0.143 54.156 54.000 0.021 0.000 0.843 414 D CB 1.527 42.339 40.800 0.020 0.000 1.097 414 D HN 0.984 nan 8.370 nan 0.000 0.531 415 G N 1.641 110.455 108.800 0.023 0.000 3.292 415 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.636 415 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.636 415 G C -0.509 174.437 174.900 0.078 0.000 1.069 415 G CA -0.594 44.537 45.100 0.053 0.000 0.890 415 G HN 0.642 nan 8.290 nan 0.000 0.427 416 C N 5.091 124.402 119.300 0.017 0.000 2.811 416 C HA 0.733 5.193 4.460 -0.000 0.000 0.352 416 C C -0.322 174.616 174.990 -0.087 0.000 1.098 416 C CA -0.833 58.219 59.018 0.058 0.000 1.295 416 C CB 1.031 28.782 27.740 0.019 0.000 1.758 416 C HN 0.843 nan 8.230 nan 0.000 0.488 417 H N 3.853 122.921 119.070 -0.003 0.000 2.708 417 H HA 0.546 5.102 4.556 -0.000 0.000 0.320 417 H C -0.068 175.223 175.328 -0.061 0.000 0.991 417 H CA -0.185 55.816 56.048 -0.078 0.000 1.243 417 H CB 1.748 31.459 29.762 -0.085 0.000 1.446 417 H HN 0.819 nan 8.280 nan 0.000 0.502 418 A N 4.630 127.420 122.820 -0.051 0.000 2.280 418 A HA 0.318 4.638 4.320 -0.000 0.000 0.320 418 A C -0.996 176.525 177.584 -0.104 0.000 1.366 418 A CA -0.532 51.508 52.037 0.004 0.000 0.938 418 A CB -0.275 18.740 19.000 0.024 0.000 1.157 418 A HN 0.568 nan 8.150 nan 0.000 0.536 419 Y N 3.112 123.355 120.300 -0.095 0.000 2.452 419 Y HA 0.367 4.917 4.550 -0.000 0.000 0.348 419 Y C 0.591 176.448 175.900 -0.073 0.000 0.985 419 Y CA 0.145 58.099 58.100 -0.244 0.000 1.214 419 Y CB 0.566 38.725 38.460 -0.503 0.000 1.136 419 Y HN 0.534 nan 8.280 nan 0.000 0.523 420 L N 2.241 123.562 121.223 0.163 0.000 2.569 420 L HA 0.634 4.973 4.340 -0.000 0.000 0.247 420 L C 0.394 177.414 176.870 0.251 0.000 1.135 420 L CA -0.812 54.128 54.840 0.165 0.000 0.812 420 L CB 1.166 43.302 42.059 0.129 0.000 1.431 420 L HN 0.613 nan 8.230 nan 0.000 0.499 421 S N -1.763 114.023 115.700 0.143 0.000 2.651 421 S HA 0.376 4.846 4.470 -0.000 0.000 0.279 421 S C 0.194 174.832 174.600 0.063 0.000 1.148 421 S CA -0.854 57.415 58.200 0.114 0.000 0.837 421 S CB 1.856 65.087 63.200 0.052 0.000 1.138 421 S HN 0.370 nan 8.310 nan 0.000 0.478 422 K N 1.264 121.684 120.400 0.034 0.000 2.286 422 K HA 0.032 4.352 4.320 -0.000 0.000 0.203 422 K C 0.760 177.369 176.600 0.015 0.000 1.045 422 K CA 1.185 57.481 56.287 0.015 0.000 0.935 422 K CB -0.759 31.741 32.500 -0.001 0.000 0.737 422 K HN 0.596 nan 8.250 nan 0.000 0.460 423 N N 0.009 118.719 118.700 0.016 0.000 2.236 423 N HA -0.007 4.733 4.740 -0.000 0.000 0.196 423 N C 0.117 175.639 175.510 0.021 0.000 1.114 423 N CA 0.302 53.360 53.050 0.014 0.000 0.859 423 N CB 0.674 39.167 38.487 0.009 0.000 0.982 423 N HN 0.114 nan 8.380 nan 0.000 0.493 424 S N -0.519 115.198 115.700 0.028 0.000 2.977 424 S HA 0.211 4.681 4.470 -0.000 0.000 0.250 424 S C 0.848 175.470 174.600 0.037 0.000 1.005 424 S CA -0.386 57.835 58.200 0.036 0.000 1.081 424 S CB -0.124 63.102 63.200 0.043 0.000 1.018 424 S HN -0.113 nan 8.310 nan 0.000 0.539 425 L N 2.768 124.008 121.223 0.028 0.000 2.465 425 L HA 0.146 4.486 4.340 -0.000 0.000 0.224 425 L C 1.393 178.268 176.870 0.008 0.000 1.145 425 L CA 1.398 56.250 54.840 0.019 0.000 0.834 425 L CB -0.614 41.451 42.059 0.009 0.000 0.944 425 L HN 0.580 nan 8.230 nan 0.000 0.451 426 D N -3.063 117.345 120.400 0.013 0.000 2.342 426 D HA -0.030 4.610 4.640 -0.000 0.000 0.221 426 D C 0.907 177.217 176.300 0.017 0.000 1.101 426 D CA -0.277 53.728 54.000 0.009 0.000 0.837 426 D CB -1.055 39.751 40.800 0.010 0.000 0.938 426 D HN 0.132 nan 8.370 nan 0.000 0.508 427 C N 0.967 120.283 119.300 0.027 0.000 2.676 427 C HA 0.249 4.709 4.460 -0.000 0.000 0.416 427 C C 0.435 175.441 174.990 0.026 0.000 1.299 427 C CA -0.362 58.678 59.018 0.037 0.000 2.048 427 C CB -0.348 27.425 27.740 0.056 0.000 2.713 427 C HN 0.412 nan 8.230 nan 0.000 0.624 428 E N 4.261 124.478 120.200 0.028 0.000 2.133 428 E HA 0.426 4.776 4.350 -0.000 0.000 0.274 428 E C -0.802 175.812 176.600 0.023 0.000 0.930 428 E CA -0.550 55.861 56.400 0.019 0.000 0.770 428 E CB 0.684 30.393 29.700 0.015 0.000 1.104 428 E HN 0.638 nan 8.360 nan 0.000 0.403 429 I N 5.808 126.389 120.570 0.019 0.000 2.310 429 I HA 0.177 4.347 4.170 -0.000 0.000 0.287 429 I C -0.278 175.850 176.117 0.019 0.000 1.073 429 I CA -0.595 60.718 61.300 0.022 0.000 1.216 429 I CB 0.608 38.621 38.000 0.021 0.000 1.415 429 I HN 0.301 nan 8.210 nan 0.000 0.480 430 V N 6.291 126.214 119.914 0.015 0.000 2.461 430 V HA 0.364 4.484 4.120 -0.000 0.000 0.275 430 V C 0.602 176.703 176.094 0.013 0.000 1.047 430 V CA -0.142 62.163 62.300 0.009 0.000 0.955 430 V CB 1.199 33.024 31.823 0.003 0.000 0.988 430 V HN 0.887 nan 8.190 nan 0.000 0.471 431 S N 3.164 118.873 115.700 0.015 0.000 2.599 431 S HA 0.986 5.456 4.470 -0.000 0.000 0.294 431 S C -0.543 174.066 174.600 0.017 0.000 1.094 431 S CA -0.511 57.706 58.200 0.027 0.000 0.931 431 S CB 2.379 65.612 63.200 0.056 0.000 1.093 431 S HN 1.463 nan 8.310 nan 0.000 0.488 432 A N 1.064 123.900 122.820 0.026 0.000 2.582 432 A HA 0.714 5.033 4.320 -0.000 0.000 0.297 432 A C -0.171 177.434 177.584 0.035 0.000 1.059 432 A CA -0.947 51.101 52.037 0.019 0.000 0.705 432 A CB 0.501 19.499 19.000 -0.003 0.000 1.279 432 A HN 0.857 nan 8.150 nan 0.000 0.404 433 K N 0.086 120.514 120.400 0.047 0.000 2.948 433 K HA -0.170 4.150 4.320 -0.000 0.000 0.253 433 K C 0.126 176.754 176.600 0.047 0.000 0.970 433 K CA 1.513 57.829 56.287 0.048 0.000 0.716 433 K CB -1.522 30.997 32.500 0.033 0.000 1.249 433 K HN 0.744 nan 8.250 nan 0.000 0.483 434 S N -0.439 115.295 115.700 0.056 0.000 2.648 434 S HA 0.633 5.103 4.470 -0.000 0.000 0.305 434 S C -0.184 174.440 174.600 0.041 0.000 1.094 434 S CA -0.525 57.700 58.200 0.042 0.000 0.983 434 S CB 2.269 65.490 63.200 0.035 0.000 1.101 434 S HN 0.370 nan 8.310 nan 0.000 0.514 435 S N -0.253 115.459 115.700 0.021 0.000 2.697 435 S HA 0.625 5.095 4.470 -0.000 0.000 0.289 435 S C -0.942 173.650 174.600 -0.013 0.000 1.149 435 S CA -0.854 57.350 58.200 0.006 0.000 0.850 435 S CB 0.568 63.773 63.200 0.007 0.000 1.151 435 S HN 0.671 nan 8.310 nan 0.000 0.491 436 E N -0.136 120.047 120.200 -0.028 0.000 2.199 436 E HA -0.204 4.146 4.350 -0.000 0.000 0.208 436 E C -0.791 175.739 176.600 -0.116 0.000 1.310 436 E CA 0.823 57.190 56.400 -0.055 0.000 0.709 436 E CB -1.526 28.161 29.700 -0.021 0.000 1.127 436 E HN 0.586 nan 8.360 nan 0.000 0.354 437 M N 0.810 120.343 119.600 -0.113 0.000 2.363 437 M HA 0.415 4.895 4.480 -0.000 0.000 0.343 437 M C -0.111 176.071 176.300 -0.197 0.000 1.165 437 M CA -0.246 54.963 55.300 -0.153 0.000 1.046 437 M CB 1.500 34.060 32.600 -0.066 0.000 1.648 437 M HN 0.057 nan 8.290 nan 0.000 0.452 438 N N 0.744 119.266 118.700 -0.296 0.000 2.264 438 N HA 0.570 5.310 4.740 -0.000 0.000 0.288 438 N C -1.728 173.679 175.510 -0.172 0.000 1.094 438 N CA -0.715 52.192 53.050 -0.238 0.000 0.817 438 N CB 2.595 40.868 38.487 -0.356 0.000 1.604 438 N HN 0.255 nan 8.380 nan 0.000 0.473 439 V N 2.507 122.391 119.914 -0.051 0.000 2.357 439 V HA 0.351 4.471 4.120 -0.000 0.000 0.284 439 V C -0.612 175.498 176.094 0.027 0.000 1.018 439 V CA -0.724 61.564 62.300 -0.020 0.000 0.841 439 V CB 1.060 32.907 31.823 0.040 0.000 0.991 439 V HN 0.514 nan 8.190 nan 0.000 0.437 440 L N 6.064 127.197 121.223 -0.149 0.000 2.265 440 L HA 0.475 4.815 4.340 -0.000 0.000 0.288 440 L C -0.119 176.899 176.870 0.246 0.000 1.058 440 L CA -0.146 54.636 54.840 -0.097 0.000 0.809 440 L CB 1.322 42.917 42.059 -0.773 0.000 1.179 440 L HN 0.412 nan 8.230 nan 0.000 0.429 441 I N 6.470 127.293 120.570 0.423 0.000 2.353 441 I HA 0.335 4.505 4.170 -0.000 0.000 0.293 441 I C -1.914 174.425 176.117 0.370 0.000 0.992 441 I CA -2.528 59.000 61.300 0.380 0.000 1.268 441 I CB 1.527 39.706 38.000 0.298 0.000 1.387 441 I HN 0.253 nan 8.210 nan 0.000 0.478 442 P HA 0.207 nan 4.420 nan 0.000 0.275 442 P C -0.534 176.675 177.300 -0.152 0.000 1.228 442 P CA -0.040 62.910 63.100 -0.249 0.000 0.786 442 P CB 0.874 32.465 31.700 -0.182 0.000 0.927 443 T N -1.825 112.587 114.554 -0.236 0.000 2.900 443 T HA 0.263 4.613 4.350 -0.000 0.000 0.295 443 T C -0.032 174.590 174.700 -0.129 0.000 1.044 443 T CA -1.001 61.028 62.100 -0.118 0.000 0.995 443 T CB 0.961 69.788 68.868 -0.067 0.000 1.072 443 T HN 0.344 nan 8.240 nan 0.000 0.473 444 E N 1.360 121.513 120.200 -0.078 0.000 2.877 444 E HA 0.254 4.604 4.350 -0.000 0.000 0.230 444 E C 0.988 177.546 176.600 -0.070 0.000 1.126 444 E CA 0.780 57.140 56.400 -0.067 0.000 0.946 444 E CB -0.879 28.796 29.700 -0.041 0.000 0.965 444 E HN 1.241 nan 8.360 nan 0.000 0.529 445 G N 1.756 110.504 108.800 -0.088 0.000 2.363 445 G HA2 0.053 4.013 3.960 -0.000 0.000 0.213 445 G HA3 0.053 4.013 3.960 -0.000 0.000 0.213 445 G C 0.699 175.543 174.900 -0.094 0.000 1.028 445 G CA -0.041 45.015 45.100 -0.074 0.000 0.822 445 G HN 0.949 nan 8.290 nan 0.000 0.536 446 G N -0.149 108.565 108.800 -0.143 0.000 2.203 446 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.263 446 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.263 446 G C -0.013 174.769 174.900 -0.198 0.000 1.012 446 G CA 0.868 45.872 45.100 -0.160 0.000 0.749 446 G HN 0.830 nan 8.290 nan 0.000 0.512 447 D N -0.983 119.254 120.400 -0.271 0.000 2.340 447 D HA 0.740 5.380 4.640 -0.000 0.000 0.243 447 D C -0.339 175.717 176.300 -0.407 0.000 0.988 447 D CA -0.351 53.543 54.000 -0.176 0.000 0.959 447 D CB 1.363 42.126 40.800 -0.062 0.000 1.226 447 D HN 0.021 nan 8.370 nan 0.000 0.509 448 F N -0.018 119.984 119.950 0.088 0.000 2.576 448 F HA 0.300 4.827 4.527 -0.000 0.000 0.313 448 F C 0.327 176.152 175.800 0.042 0.000 1.078 448 F CA -0.793 57.266 58.000 0.097 0.000 0.921 448 F CB 1.790 40.886 39.000 0.160 0.000 1.232 448 F HN 0.038 nan 8.300 nan 0.000 0.459 449 N N 0.931 119.774 118.700 0.238 0.000 2.405 449 N HA 0.287 5.027 4.740 -0.000 0.000 0.299 449 N C -1.339 174.115 175.510 -0.092 0.000 1.075 449 N CA -0.808 52.262 53.050 0.035 0.000 0.884 449 N CB 1.621 40.189 38.487 0.135 0.000 1.194 449 N HN 0.592 nan 8.380 nan 0.000 0.491 450 E N 1.955 121.925 120.200 -0.383 0.000 2.179 450 E HA 0.356 4.706 4.350 -0.000 0.000 0.275 450 E C -1.493 174.664 176.600 -0.738 0.000 0.945 450 E CA -0.485 55.702 56.400 -0.356 0.000 0.792 450 E CB 0.839 30.424 29.700 -0.191 0.000 1.125 450 E HN 0.350 nan 8.360 nan 0.000 0.397 451 F N 4.859 124.784 119.950 -0.042 0.000 2.536 451 F HA 0.346 4.873 4.527 -0.000 0.000 0.322 451 F C -2.179 173.584 175.800 -0.063 0.000 1.144 451 F CA -2.122 55.855 58.000 -0.039 0.000 0.924 451 F CB 1.908 40.893 39.000 -0.025 0.000 1.181 451 F HN 0.261 nan 8.300 nan 0.000 0.438 452 P HA 0.199 nan 4.420 nan 0.000 0.286 452 P C -0.712 176.603 177.300 0.026 0.000 1.269 452 P CA -0.286 62.816 63.100 0.003 0.000 0.787 452 P CB 2.052 33.736 31.700 -0.027 0.000 0.920 453 V N 3.757 123.673 119.914 0.003 0.000 2.546 453 V HA 0.402 4.522 4.120 -0.000 0.000 0.284 453 V C -2.497 173.598 176.094 0.003 0.000 1.050 453 V CA -2.529 59.782 62.300 0.019 0.000 0.981 453 V CB 0.258 32.095 31.823 0.023 0.000 0.990 453 V HN 0.369 nan 8.190 nan 0.000 0.474 454 P HA 0.129 nan 4.420 nan 0.000 0.264 454 P C 0.046 177.287 177.300 -0.100 0.000 1.183 454 P CA 0.340 63.386 63.100 -0.091 0.000 0.763 454 P CB 0.254 31.896 31.700 -0.096 0.000 0.807 455 E N 1.372 121.426 120.200 -0.244 0.000 2.601 455 E HA 0.063 4.413 4.350 -0.000 0.000 0.219 455 E C 0.143 176.523 176.600 -0.366 0.000 0.964 455 E CA -0.262 56.051 56.400 -0.144 0.000 1.050 455 E CB 0.568 30.244 29.700 -0.040 0.000 1.068 455 E HN 0.452 nan 8.360 nan 0.000 0.496 456 Q N 0.464 119.785 119.800 -0.799 0.000 2.377 456 Q HA 0.521 4.861 4.340 -0.000 0.000 0.271 456 Q C -1.751 173.505 176.000 -1.241 0.000 1.077 456 Q CA -0.766 54.624 55.803 -0.688 0.000 0.820 456 Q CB 1.524 30.079 28.738 -0.304 0.000 1.347 456 Q HN 0.044 nan 8.270 nan 0.000 0.444 457 F N 1.565 121.521 119.950 0.009 0.000 2.581 457 F HA 0.391 4.918 4.527 0.000 0.000 0.311 457 F C -0.352 175.456 175.800 0.015 0.000 1.113 457 F CA -0.974 57.033 58.000 0.011 0.000 0.935 457 F CB 1.602 40.609 39.000 0.012 0.000 1.232 457 F HN 0.288 nan 8.300 nan 0.000 0.445 458 K N 2.442 122.933 120.400 0.153 0.000 2.240 458 K HA 0.545 4.865 4.320 -0.000 0.000 0.271 458 K C -1.270 175.398 176.600 0.113 0.000 1.018 458 K CA -0.034 56.314 56.287 0.100 0.000 0.874 458 K CB 1.336 33.870 32.500 0.057 0.000 1.098 458 K HN 0.774 nan 8.250 nan 0.000 0.458 459 T N 4.709 119.325 114.554 0.103 0.000 2.823 459 T HA 0.510 4.860 4.350 -0.000 0.000 0.279 459 T C -0.891 173.868 174.700 0.098 0.000 0.998 459 T CA -0.671 61.489 62.100 0.098 0.000 0.994 459 T CB 1.028 69.955 68.868 0.098 0.000 0.960 459 T HN 0.409 nan 8.240 nan 0.000 0.448 460 L N 1.819 123.103 121.223 0.102 0.000 2.371 460 L HA 0.554 4.894 4.340 -0.000 0.000 0.262 460 L C -0.972 176.004 176.870 0.177 0.000 1.006 460 L CA -1.035 53.877 54.840 0.119 0.000 0.818 460 L CB 1.945 44.044 42.059 0.067 0.000 1.354 460 L HN 0.739 nan 8.230 nan 0.000 0.415 461 W N 2.772 124.078 121.300 0.011 0.000 2.351 461 W HA 0.182 4.842 4.660 -0.000 0.000 0.311 461 W C 0.109 176.632 176.519 0.007 0.000 1.168 461 W CA -0.372 56.977 57.345 0.008 0.000 1.200 461 W CB 1.713 31.177 29.460 0.007 0.000 1.221 461 W HN 0.635 nan 8.180 nan 0.000 0.519 462 N N 2.243 120.340 118.700 -1.004 0.000 2.290 462 N HA 0.061 4.801 4.740 -0.000 0.000 0.179 462 N C 1.543 176.482 175.510 -0.951 0.000 1.016 462 N CA 2.026 54.575 53.050 -0.835 0.000 0.871 462 N CB 0.105 38.189 38.487 -0.671 0.000 0.987 462 N HN 0.807 nan 8.380 nan 0.000 0.431 463 G N -1.408 106.309 108.800 -1.805 0.000 2.211 463 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.201 463 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.201 463 G C 0.815 175.472 174.900 -0.405 0.000 0.997 463 G CA 0.337 45.111 45.100 -0.544 0.000 0.652 463 G HN 0.297 nan 8.290 nan 0.000 0.500 464 Q N -0.566 118.690 119.800 -0.906 0.000 2.445 464 Q HA 0.230 4.570 4.340 -0.000 0.000 0.257 464 Q C 0.996 176.713 176.000 -0.471 0.000 0.806 464 Q CA 1.441 56.987 55.803 -0.427 0.000 0.987 464 Q CB 1.130 29.706 28.738 -0.270 0.000 1.248 464 Q HN 0.791 nan 8.270 nan 0.000 0.542 465 K N -0.566 119.299 120.400 -0.891 0.000 2.672 465 K HA 0.313 4.632 4.320 -0.000 0.000 0.295 465 K C -1.306 175.163 176.600 -0.218 0.000 1.042 465 K CA -0.567 55.547 56.287 -0.289 0.000 0.869 465 K CB 0.348 32.797 32.500 -0.085 0.000 1.541 465 K HN -0.011 nan 8.250 nan 0.000 0.396 466 L N 1.624 122.938 121.223 0.152 0.000 2.350 466 L HA 0.429 4.769 4.340 -0.000 0.000 0.275 466 L C -0.056 176.839 176.870 0.041 0.000 1.099 466 L CA -1.129 53.812 54.840 0.169 0.000 0.808 466 L CB 1.455 43.637 42.059 0.205 0.000 1.149 466 L HN 0.466 nan 8.230 nan 0.000 0.442 467 V N -0.653 119.278 119.914 0.028 0.000 2.376 467 V HA 0.458 4.578 4.120 -0.000 0.000 0.287 467 V C -0.075 176.041 176.094 0.036 0.000 1.015 467 V CA -0.457 61.847 62.300 0.006 0.000 0.834 467 V CB 0.994 32.801 31.823 -0.028 0.000 1.001 467 V HN 0.704 nan 8.190 nan 0.000 0.428 468 T N 3.568 118.145 114.554 0.039 0.000 2.806 468 T HA 0.533 4.883 4.350 -0.000 0.000 0.290 468 T C 0.185 174.933 174.700 0.080 0.000 0.966 468 T CA -0.019 62.120 62.100 0.065 0.000 1.060 468 T CB 1.415 70.310 68.868 0.044 0.000 0.927 468 T HN 0.834 nan 8.240 nan 0.000 0.485 469 T N 2.348 116.969 114.554 0.111 0.000 2.885 469 T HA 0.520 4.870 4.350 -0.000 0.000 0.285 469 T C -0.303 174.504 174.700 0.178 0.000 1.019 469 T CA -0.446 61.719 62.100 0.108 0.000 1.010 469 T CB 1.271 70.178 68.868 0.065 0.000 1.022 469 T HN 0.321 nan 8.240 nan 0.000 0.466 470 V N 3.759 123.770 119.914 0.161 0.000 2.439 470 V HA 0.377 4.497 4.120 -0.000 0.000 0.282 470 V C 0.734 176.818 176.094 -0.018 0.000 1.039 470 V CA -0.644 61.747 62.300 0.151 0.000 0.913 470 V CB 1.533 33.469 31.823 0.189 0.000 0.983 470 V HN 1.087 nan 8.190 nan 0.000 0.460 471 T N 1.933 116.391 114.554 -0.161 0.000 2.794 471 T HA 0.401 4.751 4.350 -0.000 0.000 0.304 471 T C -0.160 174.455 174.700 -0.141 0.000 0.973 471 T CA -0.902 61.117 62.100 -0.135 0.000 0.972 471 T CB 0.315 69.089 68.868 -0.157 0.000 0.952 471 T HN 0.696 nan 8.240 nan 0.000 0.509 472 E N 4.047 124.205 120.200 -0.070 0.000 2.452 472 E HA 0.214 4.564 4.350 -0.000 0.000 0.261 472 E C 0.169 176.738 176.600 -0.051 0.000 0.987 472 E CA -0.688 55.684 56.400 -0.046 0.000 0.926 472 E CB 0.064 29.757 29.700 -0.012 0.000 0.934 472 E HN 0.523 nan 8.360 nan 0.000 0.452 473 I N 1.007 121.550 120.570 -0.045 0.000 2.440 473 I HA 0.583 4.753 4.170 -0.000 0.000 0.294 473 I C 0.269 176.375 176.117 -0.019 0.000 0.995 473 I CA -1.046 60.229 61.300 -0.042 0.000 1.306 473 I CB 0.492 38.462 38.000 -0.049 0.000 1.407 473 I HN 0.665 nan 8.210 nan 0.000 0.501 474 A N 3.638 126.444 122.820 -0.023 0.000 2.454 474 A HA 0.820 5.140 4.320 -0.000 0.000 0.302 474 A C 0.184 177.752 177.584 -0.026 0.000 1.079 474 A CA -0.347 51.679 52.037 -0.018 0.000 0.731 474 A CB 1.288 20.280 19.000 -0.014 0.000 1.299 474 A HN 0.834 nan 8.150 nan 0.000 0.413 475 G N 0.000 108.781 108.800 -0.031 0.000 5.446 475 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 475 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 475 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 475 G HN 0.000 nan 8.290 nan 0.000 0.925