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_A 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 0.037 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 1.175 124.016 122.820 0.035 0.000 2.580 320 A HA 0.473 4.793 4.320 0.000 0.000 0.244 320 A C 0.262 177.878 177.584 0.054 0.000 1.045 320 A CA 0.337 52.399 52.037 0.043 0.000 0.761 320 A CB -0.127 18.895 19.000 0.035 0.000 0.962 320 A HN 0.383 nan 8.150 nan 0.000 0.512 321 V N 3.500 123.457 119.914 0.071 0.000 2.769 321 V HA 0.685 4.805 4.120 0.000 0.000 0.312 321 V C -0.480 175.678 176.094 0.107 0.000 1.061 321 V CA -0.616 61.734 62.300 0.083 0.000 0.931 321 V CB 1.662 33.537 31.823 0.087 0.000 1.010 321 V HN 0.934 nan 8.190 nan 0.000 0.433 322 L N 4.729 126.025 121.223 0.122 0.000 2.635 322 L HA 0.518 4.858 4.340 0.000 0.000 0.251 322 L C -0.836 176.165 176.870 0.219 0.000 1.056 322 L CA -0.179 54.766 54.840 0.176 0.000 0.936 322 L CB 0.776 42.918 42.059 0.138 0.000 1.162 322 L HN 0.989 nan 8.230 nan 0.000 0.481 323 E N 2.917 123.252 120.200 0.226 0.000 2.375 323 E HA 0.375 4.725 4.350 0.000 0.000 0.280 323 E C -1.803 174.727 176.600 -0.117 0.000 0.972 323 E CA -1.054 55.416 56.400 0.116 0.000 0.782 323 E CB 2.135 31.853 29.700 0.031 0.000 1.229 323 E HN 0.338 nan 8.360 nan 0.000 0.439 324 L N 1.817 122.684 121.223 -0.595 0.000 2.367 324 L HA 0.284 4.624 4.340 0.000 0.000 0.275 324 L C -0.210 176.391 176.870 -0.449 0.000 1.129 324 L CA 0.598 54.847 54.840 -0.986 0.000 0.839 324 L CB 0.647 41.807 42.059 -1.499 0.000 1.133 324 L HN 0.746 nan 8.230 nan 0.000 0.453 325 E N 4.630 124.629 120.200 -0.335 0.000 2.873 325 E HA 0.464 4.814 4.350 0.000 0.000 0.232 325 E C 0.244 176.736 176.600 -0.179 0.000 1.123 325 E CA 0.349 56.631 56.400 -0.197 0.000 0.809 325 E CB 0.084 29.707 29.700 -0.127 0.000 1.366 325 E HN 0.970 nan 8.360 nan 0.000 0.400 326 G N 4.084 112.774 108.800 -0.184 0.000 2.742 326 G HA2 -0.339 3.621 3.960 0.000 0.000 0.255 326 G HA3 -0.339 3.621 3.960 0.000 0.000 0.255 326 G C 0.672 175.474 174.900 -0.164 0.000 1.322 326 G CA 0.285 45.302 45.100 -0.139 0.000 0.967 326 G HN 0.447 nan 8.290 nan 0.000 0.556 327 K N 0.608 120.936 120.400 -0.119 0.000 2.352 327 K HA 0.209 4.529 4.320 0.000 0.000 0.194 327 K C 1.054 177.597 176.600 -0.094 0.000 1.038 327 K CA 0.126 56.360 56.287 -0.089 0.000 1.023 327 K CB 0.286 32.767 32.500 -0.031 0.000 0.840 327 K HN 0.242 nan 8.250 nan 0.000 0.519 328 K N 0.659 120.995 120.400 -0.106 0.000 2.276 328 K HA 0.040 4.360 4.320 0.000 0.000 0.285 328 K C -1.312 175.229 176.600 -0.099 0.000 1.062 328 K CA -0.303 55.959 56.287 -0.041 0.000 0.918 328 K CB 0.445 32.933 32.500 -0.021 0.000 1.055 328 K HN 0.002 nan 8.250 nan 0.000 0.477 329 W N 5.767 127.093 121.300 0.043 0.000 2.367 329 W HA 0.192 4.852 4.660 0.000 0.000 0.329 329 W C 0.273 176.833 176.519 0.069 0.000 1.066 329 W CA -0.664 56.708 57.345 0.045 0.000 1.435 329 W CB 0.609 30.092 29.460 0.039 0.000 1.296 329 W HN 0.232 nan 8.180 nan 0.000 0.401 330 R N 3.256 123.906 120.500 0.250 0.000 2.216 330 R HA 0.360 4.700 4.340 0.000 0.000 0.332 330 R C -0.647 175.796 176.300 0.238 0.000 1.056 330 R CA -0.648 55.578 56.100 0.211 0.000 0.901 330 R CB 1.253 31.613 30.300 0.100 0.000 1.039 330 R HN 0.279 nan 8.270 nan 0.000 0.456 331 V N 3.116 123.171 119.914 0.236 0.000 2.447 331 V HA 0.403 4.524 4.120 0.000 0.000 0.292 331 V C -0.992 175.213 176.094 0.186 0.000 1.021 331 V CA -0.341 62.070 62.300 0.185 0.000 0.850 331 V CB 1.403 33.314 31.823 0.146 0.000 1.005 331 V HN 0.938 nan 8.190 nan 0.000 0.426 332 E N 4.204 124.502 120.200 0.163 0.000 2.413 332 E HA 0.536 4.886 4.350 0.000 0.000 0.277 332 E C -0.402 176.257 176.600 0.098 0.000 0.958 332 E CA -0.928 55.574 56.400 0.170 0.000 0.779 332 E CB 1.349 31.213 29.700 0.273 0.000 1.278 332 E HN 0.475 nan 8.360 nan 0.000 0.456 333 N N 0.172 118.902 118.700 0.050 0.000 2.753 333 N HA -0.150 4.591 4.740 0.000 0.000 0.251 333 N C -0.698 174.821 175.510 0.015 0.000 1.097 333 N CA 1.005 54.065 53.050 0.016 0.000 0.786 333 N CB -0.815 37.693 38.487 0.036 0.000 1.137 333 N HN 0.561 nan 8.380 nan 0.000 0.566 334 Q N 0.958 120.771 119.800 0.021 0.000 2.364 334 Q HA 0.292 4.632 4.340 0.000 0.000 0.267 334 Q C 0.098 176.099 176.000 0.002 0.000 0.999 334 Q CA 0.775 56.588 55.803 0.017 0.000 0.886 334 Q CB 0.971 29.723 28.738 0.023 0.000 1.243 334 Q HN 0.260 nan 8.270 nan 0.000 0.415 335 E N 1.744 121.945 120.200 0.002 0.000 2.274 335 E HA 0.187 4.537 4.350 0.000 0.000 0.269 335 E C -0.827 175.772 176.600 -0.002 0.000 0.891 335 E CA -0.359 56.039 56.400 -0.004 0.000 0.784 335 E CB 0.752 30.449 29.700 -0.005 0.000 1.225 335 E HN 0.509 nan 8.360 nan 0.000 0.412 336 N N 0.775 119.472 118.700 -0.005 0.000 2.714 336 N HA -0.162 4.578 4.740 0.000 0.000 0.250 336 N C -0.465 175.043 175.510 -0.004 0.000 1.117 336 N CA 1.047 54.094 53.050 -0.006 0.000 0.719 336 N CB -1.331 37.153 38.487 -0.005 0.000 1.081 336 N HN 0.157 nan 8.380 nan 0.000 0.557 337 V N -0.074 119.838 119.914 -0.003 0.000 2.973 337 V HA 0.641 4.761 4.120 0.000 0.000 0.314 337 V C 1.337 177.427 176.094 -0.007 0.000 1.066 337 V CA 0.232 62.530 62.300 -0.002 0.000 1.021 337 V CB 1.913 33.737 31.823 0.003 0.000 1.076 337 V HN 0.386 nan 8.190 nan 0.000 0.462 338 S N -0.872 114.822 115.700 -0.009 0.000 2.822 338 S HA 0.067 4.537 4.470 0.000 0.000 0.251 338 S C 0.379 174.969 174.600 -0.017 0.000 0.946 338 S CA 0.151 58.343 58.200 -0.015 0.000 1.377 338 S CB -0.816 62.373 63.200 -0.017 0.000 1.230 338 S HN 0.928 nan 8.310 nan 0.000 0.671 339 N N 0.585 119.276 118.700 -0.014 0.000 2.177 339 N HA 0.312 5.052 4.740 0.000 0.000 0.218 339 N C -0.518 174.980 175.510 -0.019 0.000 1.182 339 N CA -0.681 52.359 53.050 -0.017 0.000 0.882 339 N CB 0.101 38.581 38.487 -0.013 0.000 1.052 339 N HN 0.101 nan 8.380 nan 0.000 0.519 340 L N 2.026 123.239 121.223 -0.017 0.000 2.578 340 L HA 0.079 4.419 4.340 0.000 0.000 0.279 340 L C -0.146 176.698 176.870 -0.043 0.000 1.227 340 L CA 0.476 55.302 54.840 -0.023 0.000 0.900 340 L CB 0.618 42.668 42.059 -0.014 0.000 1.144 340 L HN 0.060 nan 8.230 nan 0.000 0.496 341 V N 5.484 125.361 119.914 -0.062 0.000 2.851 341 V HA 0.414 4.534 4.120 0.000 0.000 0.307 341 V C -0.212 175.790 176.094 -0.154 0.000 1.129 341 V CA -0.530 61.715 62.300 -0.091 0.000 0.932 341 V CB 2.349 34.133 31.823 -0.065 0.000 1.024 341 V HN 0.468 nan 8.190 nan 0.000 0.426 342 I N 3.686 124.112 120.570 -0.240 0.000 2.412 342 I HA 0.324 4.494 4.170 0.000 0.000 0.279 342 I C 1.177 177.113 176.117 -0.302 0.000 1.063 342 I CA -0.317 60.720 61.300 -0.438 0.000 1.193 342 I CB 1.310 38.843 38.000 -0.778 0.000 1.370 342 I HN 0.683 nan 8.210 nan 0.000 0.479 343 E N 3.567 123.660 120.200 -0.178 0.000 2.007 343 E HA -0.136 4.214 4.350 0.000 0.000 0.194 343 E C 0.637 177.204 176.600 -0.055 0.000 0.999 343 E CA 1.134 57.483 56.400 -0.086 0.000 0.811 343 E CB -0.048 29.631 29.700 -0.035 0.000 0.762 343 E HN 0.714 nan 8.360 nan 0.000 0.450 344 D N 0.129 120.527 120.400 -0.004 0.000 2.352 344 D HA 0.004 4.644 4.640 0.000 0.000 0.238 344 D C -0.204 176.143 176.300 0.079 0.000 1.286 344 D CA 0.600 54.649 54.000 0.081 0.000 0.923 344 D CB 1.161 42.077 40.800 0.193 0.000 1.146 344 D HN -0.075 nan 8.370 nan 0.000 0.471 345 T N -0.461 114.185 114.554 0.154 0.000 3.247 345 T HA 0.232 4.582 4.350 0.000 0.000 0.395 345 T C -1.755 173.040 174.700 0.158 0.000 1.772 345 T CA -0.667 61.540 62.100 0.179 0.000 1.117 345 T CB 1.206 70.110 68.868 0.061 0.000 1.626 345 T HN 0.535 nan 8.240 nan 0.000 0.481 346 E N 1.288 121.598 120.200 0.182 0.000 2.266 346 E HA 0.497 4.847 4.350 0.000 0.000 0.268 346 E C 0.565 177.228 176.600 0.105 0.000 0.879 346 E CA -0.768 55.704 56.400 0.121 0.000 0.762 346 E CB 1.731 31.494 29.700 0.105 0.000 1.199 346 E HN 0.414 nan 8.360 nan 0.000 0.422 347 L N 3.957 125.225 121.223 0.075 0.000 2.263 347 L HA -0.167 4.173 4.340 0.000 0.000 0.216 347 L C 1.731 178.637 176.870 0.060 0.000 1.111 347 L CA 1.846 56.725 54.840 0.064 0.000 0.773 347 L CB -0.105 41.984 42.059 0.049 0.000 0.906 347 L HN 0.470 nan 8.230 nan 0.000 0.439 348 K N -0.800 119.635 120.400 0.059 0.000 2.374 348 K HA 0.080 4.401 4.320 0.000 0.000 0.196 348 K C 0.381 177.016 176.600 0.058 0.000 1.023 348 K CA -0.051 56.265 56.287 0.048 0.000 1.103 348 K CB -0.024 32.495 32.500 0.032 0.000 0.848 348 K HN 0.445 nan 8.250 nan 0.000 0.528 349 Q N 1.113 120.968 119.800 0.092 0.000 2.396 349 Q HA 0.321 4.661 4.340 0.000 0.000 0.221 349 Q C -0.021 176.059 176.000 0.134 0.000 1.025 349 Q CA -0.449 55.430 55.803 0.127 0.000 0.946 349 Q CB 1.560 30.446 28.738 0.247 0.000 1.224 349 Q HN 0.202 nan 8.270 nan 0.000 0.539 350 V N -3.427 116.586 119.914 0.165 0.000 3.147 350 V HA 0.940 5.060 4.120 0.000 0.000 0.306 350 V C -1.613 174.613 176.094 0.221 0.000 1.209 350 V CA -0.974 61.411 62.300 0.141 0.000 1.023 350 V CB 1.767 33.649 31.823 0.100 0.000 1.059 350 V HN 0.824 nan 8.190 nan 0.000 0.435 351 A N 2.180 125.097 122.820 0.162 0.000 2.365 351 A HA 0.869 5.189 4.320 0.000 0.000 0.318 351 A C -1.604 176.076 177.584 0.160 0.000 1.091 351 A CA -0.646 51.510 52.037 0.199 0.000 0.763 351 A CB 1.592 20.648 19.000 0.093 0.000 1.248 351 A HN 1.545 nan 8.150 nan 0.000 0.442 352 Y N 2.430 122.789 120.300 0.098 0.000 2.488 352 Y HA 0.519 5.069 4.550 0.000 0.000 0.330 352 Y C -0.912 175.051 175.900 0.105 0.000 1.013 352 Y CA -0.433 57.710 58.100 0.071 0.000 1.304 352 Y CB 0.960 39.444 38.460 0.040 0.000 1.098 352 Y HN 0.550 nan 8.280 nan 0.000 0.498 353 I N 6.802 127.383 120.570 0.018 0.000 2.308 353 I HA 0.115 4.285 4.170 0.000 0.000 0.293 353 I C -0.811 175.407 176.117 0.168 0.000 1.078 353 I CA -0.200 61.158 61.300 0.096 0.000 1.292 353 I CB -0.001 38.008 38.000 0.014 0.000 1.423 353 I HN 0.467 nan 8.210 nan 0.000 0.493 354 Y N 5.690 126.078 120.300 0.147 0.000 2.446 354 Y HA 0.357 4.907 4.550 0.000 0.000 0.338 354 Y C 0.624 176.582 175.900 0.097 0.000 1.055 354 Y CA -1.996 56.205 58.100 0.168 0.000 1.101 354 Y CB 1.135 39.772 38.460 0.295 0.000 1.221 354 Y HN 0.457 nan 8.280 nan 0.000 0.460 355 K N 2.559 122.635 120.400 -0.540 0.000 3.602 355 K HA -0.213 4.107 4.320 0.000 0.000 0.274 355 K C -1.278 175.224 176.600 -0.163 0.000 0.864 355 K CA 0.728 56.752 56.287 -0.440 0.000 0.682 355 K CB -1.466 30.672 32.500 -0.603 0.000 1.576 355 K HN 0.499 nan 8.250 nan 0.000 0.447 356 C N 0.625 119.874 119.300 -0.085 0.000 2.322 356 C HA 0.643 5.103 4.460 0.000 0.000 0.324 356 C C 0.232 175.202 174.990 -0.035 0.000 1.284 356 C CA -1.020 57.977 59.018 -0.035 0.000 1.606 356 C CB 0.887 28.627 27.740 -0.000 0.000 2.251 356 C HN 0.397 nan 8.230 nan 0.000 0.502 357 V N 3.962 123.859 119.914 -0.028 0.000 2.680 357 V HA 0.667 4.787 4.120 0.000 0.000 0.309 357 V C 0.131 176.216 176.094 -0.015 0.000 1.052 357 V CA -0.322 61.964 62.300 -0.023 0.000 0.908 357 V CB 1.592 33.399 31.823 -0.027 0.000 1.001 357 V HN 0.956 nan 8.190 nan 0.000 0.431 358 N N 2.611 121.303 118.700 -0.013 0.000 2.710 358 N HA -0.166 4.574 4.740 0.000 0.000 0.249 358 N C -0.066 175.438 175.510 -0.011 0.000 1.059 358 N CA 1.536 54.579 53.050 -0.012 0.000 0.720 358 N CB -1.052 37.428 38.487 -0.012 0.000 0.983 358 N HN 1.056 nan 8.380 nan 0.000 0.544 359 T N -0.307 114.241 114.554 -0.010 0.000 2.940 359 T HA 0.602 4.952 4.350 0.000 0.000 0.288 359 T C -0.042 174.653 174.700 -0.010 0.000 1.033 359 T CA -0.287 61.809 62.100 -0.007 0.000 1.033 359 T CB 1.891 70.757 68.868 -0.002 0.000 1.079 359 T HN 0.046 nan 8.240 nan 0.000 0.496 360 T N 2.929 117.476 114.554 -0.011 0.000 2.949 360 T HA 0.555 4.905 4.350 0.000 0.000 0.300 360 T C -1.424 173.267 174.700 -0.015 0.000 0.988 360 T CA -0.540 61.551 62.100 -0.016 0.000 0.993 360 T CB 0.613 69.466 68.868 -0.025 0.000 0.984 360 T HN 0.322 nan 8.240 nan 0.000 0.442 361 L N 4.051 125.267 121.223 -0.012 0.000 2.381 361 L HA 0.706 5.046 4.340 0.000 0.000 0.268 361 L C -1.119 175.742 176.870 -0.015 0.000 0.997 361 L CA -0.700 54.129 54.840 -0.018 0.000 0.818 361 L CB 2.122 44.173 42.059 -0.013 0.000 1.310 361 L HN 0.734 nan 8.230 nan 0.000 0.416 362 Q N 4.171 123.951 119.800 -0.033 0.000 2.323 362 Q HA 0.584 4.924 4.340 0.000 0.000 0.271 362 Q C -1.942 174.025 176.000 -0.056 0.000 1.048 362 Q CA -0.589 55.199 55.803 -0.026 0.000 0.792 362 Q CB 2.360 31.077 28.738 -0.035 0.000 1.280 362 Q HN 0.702 nan 8.270 nan 0.000 0.441 363 I N 3.821 124.377 120.570 -0.022 0.000 2.382 363 I HA 0.379 4.549 4.170 0.000 0.000 0.286 363 I C -0.592 175.509 176.117 -0.028 0.000 1.002 363 I CA -0.785 60.470 61.300 -0.075 0.000 1.135 363 I CB 1.667 39.627 38.000 -0.067 0.000 1.288 363 I HN 0.463 nan 8.210 nan 0.000 0.448 364 K N 5.099 125.457 120.400 -0.070 0.000 2.201 364 K HA 0.739 5.059 4.320 0.000 0.000 0.278 364 K C 0.238 176.828 176.600 -0.017 0.000 1.027 364 K CA -0.424 55.843 56.287 -0.033 0.000 0.909 364 K CB 1.618 34.093 32.500 -0.042 0.000 1.062 364 K HN 0.888 nan 8.250 nan 0.000 0.465 365 G N 1.730 110.539 108.800 0.016 0.000 2.555 365 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 365 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 365 G C -1.368 173.568 174.900 0.061 0.000 1.275 365 G CA -0.944 44.175 45.100 0.033 0.000 0.871 365 G HN 0.519 nan 8.290 nan 0.000 0.603 366 K N 0.540 120.978 120.400 0.065 0.000 2.253 366 K HA 0.632 4.952 4.320 0.000 0.000 0.277 366 K C 0.817 177.463 176.600 0.076 0.000 1.053 366 K CA -0.624 55.711 56.287 0.080 0.000 0.892 366 K CB 0.128 32.669 32.500 0.068 0.000 1.102 366 K HN 0.686 nan 8.250 nan 0.000 0.469 367 I N 0.067 120.684 120.570 0.078 0.000 3.436 367 I HA 0.383 4.553 4.170 0.000 0.000 0.296 367 I C 0.815 176.965 176.117 0.054 0.000 1.143 367 I CA -1.096 60.249 61.300 0.074 0.000 1.009 367 I CB 1.267 39.317 38.000 0.082 0.000 1.301 367 I HN 0.465 nan 8.210 nan 0.000 0.503 368 N N 0.601 119.332 118.700 0.051 0.000 2.109 368 N HA -0.039 4.701 4.740 0.000 0.000 0.188 368 N C -0.003 175.512 175.510 0.009 0.000 1.034 368 N CA 1.445 54.515 53.050 0.034 0.000 0.846 368 N CB 0.256 38.765 38.487 0.037 0.000 1.010 368 N HN 0.873 nan 8.380 nan 0.000 0.425 369 S N -1.589 114.108 115.700 -0.005 0.000 2.567 369 S HA 0.501 4.971 4.470 0.000 0.000 0.270 369 S C -1.082 173.472 174.600 -0.077 0.000 1.152 369 S CA -1.076 57.092 58.200 -0.053 0.000 0.835 369 S CB 1.094 64.278 63.200 -0.027 0.000 1.115 369 S HN 0.072 nan 8.310 nan 0.000 0.459 370 I N 0.789 121.263 120.570 -0.160 0.000 2.846 370 I HA 0.688 4.858 4.170 0.000 0.000 0.307 370 I C -0.739 175.269 176.117 -0.181 0.000 1.053 370 I CA -0.705 60.485 61.300 -0.184 0.000 1.050 370 I CB 2.674 40.473 38.000 -0.335 0.000 1.239 370 I HN 0.749 nan 8.210 nan 0.000 0.439 371 T N 3.292 117.711 114.554 -0.224 0.000 3.143 371 T HA 0.291 4.641 4.350 0.000 0.000 0.312 371 T C -0.749 173.703 174.700 -0.414 0.000 0.986 371 T CA -0.361 61.536 62.100 -0.338 0.000 1.024 371 T CB 1.670 70.246 68.868 -0.486 0.000 1.030 371 T HN 0.168 nan 8.240 nan 0.000 0.448 372 V N 3.910 123.674 119.914 -0.249 0.000 2.304 372 V HA 0.419 4.539 4.120 0.000 0.000 0.269 372 V C -0.286 175.731 176.094 -0.128 0.000 1.036 372 V CA -0.537 61.667 62.300 -0.161 0.000 0.840 372 V CB 0.958 32.736 31.823 -0.075 0.000 1.036 372 V HN 0.789 nan 8.190 nan 0.000 0.466 373 D N 4.318 124.658 120.400 -0.100 0.000 2.408 373 D HA 0.292 4.932 4.640 0.000 0.000 0.243 373 D C 0.244 176.647 176.300 0.171 0.000 1.075 373 D CA -0.578 53.466 54.000 0.074 0.000 0.832 373 D CB 0.790 41.693 40.800 0.172 0.000 1.162 373 D HN 0.512 nan 8.370 nan 0.000 0.515 374 N N 1.849 120.600 118.700 0.086 0.000 2.746 374 N HA -0.171 4.569 4.740 0.000 0.000 0.250 374 N C -1.298 174.166 175.510 -0.077 0.000 1.055 374 N CA 0.694 53.741 53.050 -0.006 0.000 0.699 374 N CB -0.945 37.500 38.487 -0.070 0.000 0.919 374 N HN 0.357 nan 8.380 nan 0.000 0.548 375 C N 0.208 119.487 119.300 -0.034 0.000 2.529 375 C HA 0.681 5.141 4.460 0.000 0.000 0.329 375 C C 0.456 175.433 174.990 -0.021 0.000 1.194 375 C CA -0.859 58.136 59.018 -0.038 0.000 1.779 375 C CB 1.894 29.622 27.740 -0.020 0.000 2.322 375 C HN 0.377 nan 8.230 nan 0.000 0.500 376 K N 1.007 121.393 120.400 -0.022 0.000 2.378 376 K HA 0.401 4.721 4.320 0.000 0.000 0.252 376 K C -0.591 176.004 176.600 -0.007 0.000 0.931 376 K CA -0.483 55.797 56.287 -0.011 0.000 0.794 376 K CB 0.680 33.170 32.500 -0.016 0.000 1.181 376 K HN 0.520 nan 8.250 nan 0.000 0.425 377 K N 1.497 121.897 120.400 0.000 0.000 3.156 377 K HA -0.199 4.121 4.320 0.000 0.000 0.266 377 K C -1.000 175.597 176.600 -0.004 0.000 0.966 377 K CA 0.346 56.631 56.287 -0.002 0.000 0.719 377 K CB -1.259 31.236 32.500 -0.008 0.000 1.333 377 K HN 0.527 nan 8.250 nan 0.000 0.468 378 L N -0.306 120.918 121.223 0.003 0.000 2.307 378 L HA 0.616 4.956 4.340 0.000 0.000 0.282 378 L C 0.470 177.345 176.870 0.009 0.000 1.051 378 L CA 0.096 54.938 54.840 0.003 0.000 0.804 378 L CB 1.420 43.481 42.059 0.004 0.000 1.197 378 L HN 0.220 nan 8.230 nan 0.000 0.431 379 G N 5.423 114.223 108.800 0.000 0.000 2.502 379 G HA2 0.537 4.497 3.960 0.000 0.000 0.311 379 G HA3 0.537 4.497 3.960 0.000 0.000 0.311 379 G C -1.765 173.139 174.900 0.006 0.000 1.270 379 G CA -0.368 44.730 45.100 -0.003 0.000 0.948 379 G HN 0.558 nan 8.290 nan 0.000 0.487 380 L N 3.445 124.688 121.223 0.034 0.000 2.346 380 L HA 0.879 5.219 4.340 0.000 0.000 0.274 380 L C -0.822 176.106 176.870 0.097 0.000 1.007 380 L CA -1.106 53.774 54.840 0.067 0.000 0.818 380 L CB 2.393 44.506 42.059 0.090 0.000 1.284 380 L HN 0.561 nan 8.230 nan 0.000 0.424 381 V N 5.695 125.673 119.914 0.106 0.000 2.655 381 V HA 0.701 4.821 4.120 0.000 0.000 0.301 381 V C -1.423 174.754 176.094 0.138 0.000 1.082 381 V CA -0.325 62.010 62.300 0.058 0.000 0.899 381 V CB 1.389 33.182 31.823 -0.051 0.000 1.014 381 V HN 0.826 nan 8.190 nan 0.000 0.429 382 F N 3.170 123.104 119.950 -0.027 0.000 2.631 382 F HA 0.832 5.359 4.527 0.000 0.000 0.328 382 F C 0.238 176.030 175.800 -0.012 0.000 1.067 382 F CA -0.824 57.160 58.000 -0.027 0.000 0.969 382 F CB 1.209 40.195 39.000 -0.022 0.000 1.332 382 F HN 0.357 nan 8.300 nan 0.000 0.490 383 D N 0.044 120.500 120.400 0.093 0.000 2.429 383 D HA 0.144 4.785 4.640 0.000 0.000 0.242 383 D C -0.727 175.598 176.300 0.043 0.000 1.076 383 D CA 1.320 55.316 54.000 -0.006 0.000 0.955 383 D CB -0.009 40.810 40.800 0.032 0.000 1.076 383 D HN 0.626 nan 8.370 nan 0.000 0.448 384 D N -1.066 119.454 120.400 0.201 0.000 2.645 384 D HA 0.553 5.193 4.640 0.000 0.000 0.228 384 D C -1.242 175.226 176.300 0.280 0.000 1.148 384 D CA -0.506 53.623 54.000 0.216 0.000 0.860 384 D CB 3.204 44.071 40.800 0.112 0.000 1.548 384 D HN -0.270 nan 8.370 nan 0.000 0.460 385 V N 1.830 121.893 119.914 0.249 0.000 2.686 385 V HA 0.155 4.275 4.120 0.000 0.000 0.306 385 V C 0.663 176.813 176.094 0.093 0.000 1.065 385 V CA -0.623 61.754 62.300 0.129 0.000 0.894 385 V CB 2.050 33.902 31.823 0.048 0.000 1.004 385 V HN 0.515 nan 8.190 nan 0.000 0.424 386 V N 3.328 123.277 119.914 0.058 0.000 2.591 386 V HA 0.073 4.193 4.120 0.000 0.000 0.249 386 V C 1.591 177.708 176.094 0.038 0.000 1.053 386 V CA 2.353 64.683 62.300 0.048 0.000 1.068 386 V CB -0.173 31.674 31.823 0.040 0.000 0.689 386 V HN 0.990 nan 8.190 nan 0.000 0.462 387 G N -1.372 107.443 108.800 0.026 0.000 2.560 387 G HA2 0.421 4.381 3.960 0.000 0.000 0.212 387 G HA3 0.421 4.381 3.960 0.000 0.000 0.212 387 G C -0.226 174.682 174.900 0.012 0.000 2.038 387 G CA -0.055 45.056 45.100 0.018 0.000 0.728 387 G HN 0.224 nan 8.290 nan 0.000 0.784 388 I N 0.001 120.566 120.570 -0.009 0.000 2.846 388 I HA 0.652 4.822 4.170 0.000 0.000 0.307 388 I C -1.387 174.687 176.117 -0.071 0.000 1.053 388 I CA -1.061 60.227 61.300 -0.021 0.000 1.050 388 I CB 2.638 40.631 38.000 -0.012 0.000 1.239 388 I HN 0.083 nan 8.210 nan 0.000 0.439 389 V N 5.498 125.364 119.914 -0.079 0.000 2.376 389 V HA 0.388 4.509 4.120 0.000 0.000 0.287 389 V C -0.787 175.257 176.094 -0.083 0.000 1.015 389 V CA -0.538 61.674 62.300 -0.147 0.000 0.834 389 V CB 1.507 33.209 31.823 -0.202 0.000 1.001 389 V HN 0.667 nan 8.190 nan 0.000 0.428 390 E N 4.879 125.022 120.200 -0.095 0.000 2.151 390 E HA 0.567 4.917 4.350 0.000 0.000 0.275 390 E C -1.233 175.322 176.600 -0.075 0.000 0.936 390 E CA -0.703 55.657 56.400 -0.067 0.000 0.777 390 E CB 2.470 32.133 29.700 -0.061 0.000 1.108 390 E HN 0.493 nan 8.360 nan 0.000 0.401 391 I N 4.267 124.814 120.570 -0.038 0.000 2.460 391 I HA 0.311 4.481 4.170 0.000 0.000 0.277 391 I C -0.489 175.621 176.117 -0.012 0.000 1.057 391 I CA -0.082 61.202 61.300 -0.027 0.000 1.179 391 I CB 0.718 38.718 38.000 0.000 0.000 1.329 391 I HN 0.451 nan 8.210 nan 0.000 0.478 392 I N 5.130 125.691 120.570 -0.015 0.000 2.562 392 I HA 0.420 4.590 4.170 0.000 0.000 0.301 392 I C 0.006 176.140 176.117 0.028 0.000 1.003 392 I CA -0.432 60.875 61.300 0.011 0.000 1.127 392 I CB 1.001 39.012 38.000 0.017 0.000 1.304 392 I HN 0.690 nan 8.210 nan 0.000 0.446 393 N N 3.054 121.775 118.700 0.035 0.000 2.714 393 N HA -0.199 4.541 4.740 0.000 0.000 0.252 393 N C -1.049 174.479 175.510 0.030 0.000 1.014 393 N CA 0.793 53.867 53.050 0.040 0.000 0.735 393 N CB -0.883 37.642 38.487 0.063 0.000 0.924 393 N HN 0.484 nan 8.380 nan 0.000 0.540 394 S N -0.397 115.315 115.700 0.022 0.000 2.715 394 S HA 0.699 5.169 4.470 0.000 0.000 0.307 394 S C -0.113 174.498 174.600 0.018 0.000 1.119 394 S CA -0.866 57.343 58.200 0.015 0.000 0.937 394 S CB 2.291 65.498 63.200 0.012 0.000 1.150 394 S HN 0.191 nan 8.310 nan 0.000 0.521 395 K N 1.342 121.752 120.400 0.017 0.000 2.507 395 K HA 0.409 4.729 4.320 0.000 0.000 0.251 395 K C -1.794 174.824 176.600 0.030 0.000 0.943 395 K CA -0.422 55.879 56.287 0.022 0.000 0.794 395 K CB 1.115 33.623 32.500 0.014 0.000 1.188 395 K HN 0.532 nan 8.250 nan 0.000 0.428 396 D N 1.071 121.500 120.400 0.049 0.000 2.812 396 D HA -0.148 4.492 4.640 0.000 0.000 0.237 396 D C -0.897 175.440 176.300 0.062 0.000 1.162 396 D CA 0.732 54.771 54.000 0.065 0.000 0.740 396 D CB -0.922 39.900 40.800 0.037 0.000 1.000 396 D HN 0.068 nan 8.370 nan 0.000 0.416 397 V N 0.896 120.861 119.914 0.084 0.000 2.532 397 V HA 0.389 4.509 4.120 0.000 0.000 0.295 397 V C 0.650 176.818 176.094 0.123 0.000 1.041 397 V CA -0.512 61.833 62.300 0.075 0.000 0.926 397 V CB 2.388 34.245 31.823 0.056 0.000 0.992 397 V HN 0.146 nan 8.190 nan 0.000 0.457 398 K N 3.709 124.172 120.400 0.104 0.000 2.413 398 K HA 0.705 5.025 4.320 0.000 0.000 0.257 398 K C -1.742 174.944 176.600 0.144 0.000 0.946 398 K CA -0.396 55.983 56.287 0.154 0.000 0.823 398 K CB 1.895 34.450 32.500 0.092 0.000 1.109 398 K HN 0.503 nan 8.250 nan 0.000 0.427 399 V N 3.431 123.468 119.914 0.205 0.000 2.555 399 V HA 0.430 4.550 4.120 0.000 0.000 0.302 399 V C -0.771 175.455 176.094 0.220 0.000 1.038 399 V CA -0.889 61.541 62.300 0.217 0.000 0.887 399 V CB 1.490 33.456 31.823 0.239 0.000 0.991 399 V HN 0.858 nan 8.190 nan 0.000 0.434 400 Q N 2.933 122.806 119.800 0.121 0.000 2.305 400 Q HA 0.712 5.052 4.340 0.000 0.000 0.271 400 Q C -1.792 173.984 176.000 -0.373 0.000 1.046 400 Q CA -0.606 55.168 55.803 -0.050 0.000 0.798 400 Q CB 2.442 31.080 28.738 -0.168 0.000 1.286 400 Q HN 0.650 nan 8.270 nan 0.000 0.435 401 V N 3.612 123.278 119.914 -0.413 0.000 2.435 401 V HA 0.333 4.453 4.120 0.000 0.000 0.290 401 V C 0.518 176.411 176.094 -0.334 0.000 1.030 401 V CA -0.778 61.085 62.300 -0.727 0.000 0.881 401 V CB 1.274 32.828 31.823 -0.449 0.000 0.983 401 V HN 0.981 nan 8.190 nan 0.000 0.445 402 M N 2.550 121.955 119.600 -0.325 0.000 2.429 402 M HA 0.232 4.712 4.480 0.000 0.000 0.265 402 M C 1.559 177.800 176.300 -0.098 0.000 1.120 402 M CA 1.501 56.716 55.300 -0.141 0.000 1.173 402 M CB -0.739 31.793 32.600 -0.113 0.000 1.343 402 M HN 0.855 nan 8.290 nan 0.000 0.464 403 G N -0.097 108.631 108.800 -0.119 0.000 3.226 403 G HA2 0.178 4.138 3.960 0.000 0.000 0.190 403 G HA3 0.178 4.138 3.960 0.000 0.000 0.190 403 G C -0.192 174.690 174.900 -0.030 0.000 1.988 403 G CA -0.203 44.867 45.100 -0.049 0.000 0.859 403 G HN 0.252 nan 8.290 nan 0.000 0.631 404 K N -0.995 119.414 120.400 0.014 0.000 2.318 404 K HA 0.612 4.932 4.320 0.000 0.000 0.249 404 K C -2.040 174.632 176.600 0.121 0.000 0.942 404 K CA -0.632 55.685 56.287 0.050 0.000 0.808 404 K CB 2.515 35.044 32.500 0.048 0.000 1.189 404 K HN 0.264 nan 8.250 nan 0.000 0.428 405 V N 6.077 126.070 119.914 0.132 0.000 2.655 405 V HA 0.315 4.435 4.120 0.000 0.000 0.301 405 V C -2.349 173.814 176.094 0.116 0.000 1.082 405 V CA -1.847 60.566 62.300 0.189 0.000 0.899 405 V CB 1.993 34.020 31.823 0.340 0.000 1.014 405 V HN 0.760 nan 8.190 nan 0.000 0.429 406 P HA 0.027 nan 4.420 nan 0.000 0.214 406 P C 0.377 177.709 177.300 0.053 0.000 1.162 406 P CA 1.433 64.568 63.100 0.058 0.000 0.879 406 P CB 0.111 31.838 31.700 0.045 0.000 0.786 407 T N -2.298 112.288 114.554 0.054 0.000 2.933 407 T HA 0.595 4.945 4.350 0.000 0.000 0.305 407 T C -1.252 173.477 174.700 0.048 0.000 1.092 407 T CA -0.848 61.278 62.100 0.044 0.000 1.008 407 T CB 0.863 69.746 68.868 0.026 0.000 1.102 407 T HN -0.208 nan 8.240 nan 0.000 0.469 408 I N 3.533 124.132 120.570 0.049 0.000 2.411 408 I HA 0.386 4.556 4.170 0.000 0.000 0.284 408 I C 0.059 176.193 176.117 0.028 0.000 1.012 408 I CA -0.828 60.501 61.300 0.048 0.000 1.119 408 I CB 1.868 39.917 38.000 0.082 0.000 1.261 408 I HN 0.748 nan 8.210 nan 0.000 0.448 409 S N 8.062 123.769 115.700 0.012 0.000 2.429 409 S HA 0.620 5.090 4.470 0.000 0.000 0.302 409 S C -0.617 173.987 174.600 0.007 0.000 1.115 409 S CA -0.498 57.706 58.200 0.008 0.000 1.095 409 S CB 0.439 63.639 63.200 0.001 0.000 0.987 409 S HN 0.460 nan 8.310 nan 0.000 0.474 410 I N 4.952 125.529 120.570 0.012 0.000 2.330 410 I HA 0.407 4.577 4.170 0.000 0.000 0.289 410 I C -0.114 176.012 176.117 0.015 0.000 1.001 410 I CA -0.612 60.696 61.300 0.014 0.000 1.193 410 I CB 1.317 39.327 38.000 0.018 0.000 1.345 410 I HN 0.550 nan 8.210 nan 0.000 0.461 411 N N 5.499 124.207 118.700 0.014 0.000 2.249 411 N HA 0.310 5.050 4.740 0.000 0.000 0.296 411 N C -0.616 174.907 175.510 0.021 0.000 1.051 411 N CA -0.749 52.311 53.050 0.017 0.000 0.815 411 N CB 1.494 39.989 38.487 0.013 0.000 1.487 411 N HN 0.383 nan 8.380 nan 0.000 0.475 412 K N 0.266 120.680 120.400 0.024 0.000 3.003 412 K HA -0.169 4.151 4.320 0.000 0.000 0.257 412 K C -0.796 175.819 176.600 0.026 0.000 0.958 412 K CA 0.905 57.209 56.287 0.027 0.000 0.707 412 K CB -1.541 30.976 32.500 0.029 0.000 1.279 412 K HN 0.538 nan 8.250 nan 0.000 0.479 413 T N 0.625 115.194 114.554 0.025 0.000 2.841 413 T HA 0.248 4.598 4.350 0.000 0.000 0.283 413 T C -0.714 174.000 174.700 0.023 0.000 1.000 413 T CA -0.820 61.294 62.100 0.023 0.000 0.977 413 T CB 1.490 70.371 68.868 0.022 0.000 0.979 413 T HN 0.029 nan 8.240 nan 0.000 0.446 414 D N 2.005 122.419 120.400 0.024 0.000 2.440 414 D HA 0.496 5.136 4.640 0.000 0.000 0.239 414 D C 0.369 176.687 176.300 0.031 0.000 1.084 414 D CA 0.131 54.144 54.000 0.023 0.000 0.843 414 D CB 1.554 42.367 40.800 0.022 0.000 1.097 414 D HN 0.980 nan 8.370 nan 0.000 0.531 415 G N 1.737 110.553 108.800 0.026 0.000 3.292 415 G HA2 -0.111 3.849 3.960 0.000 0.000 0.636 415 G HA3 -0.111 3.849 3.960 0.000 0.000 0.636 415 G C -0.452 174.498 174.900 0.084 0.000 1.069 415 G CA -0.530 44.604 45.100 0.057 0.000 0.890 415 G HN 0.644 nan 8.290 nan 0.000 0.427 416 C N 5.304 124.618 119.300 0.024 0.000 2.752 416 C HA 0.717 5.177 4.460 0.000 0.000 0.360 416 C C -0.265 174.679 174.990 -0.077 0.000 1.081 416 C CA -0.865 58.190 59.018 0.062 0.000 1.272 416 C CB 0.881 28.635 27.740 0.023 0.000 1.754 416 C HN 0.827 nan 8.230 nan 0.000 0.483 417 H N 4.127 123.195 119.070 -0.003 0.000 2.638 417 H HA 0.538 5.094 4.556 0.000 0.000 0.317 417 H C 0.010 175.302 175.328 -0.060 0.000 1.006 417 H CA -0.156 55.844 56.048 -0.081 0.000 1.222 417 H CB 1.717 31.422 29.762 -0.096 0.000 1.419 417 H HN 0.830 nan 8.280 nan 0.000 0.489 418 A N 4.642 127.437 122.820 -0.041 0.000 2.260 418 A HA 0.321 4.641 4.320 0.000 0.000 0.312 418 A C -0.998 176.541 177.584 -0.075 0.000 1.321 418 A CA -0.510 51.538 52.037 0.019 0.000 0.928 418 A CB -0.239 18.783 19.000 0.036 0.000 1.158 418 A HN 0.577 nan 8.150 nan 0.000 0.542 419 Y N 3.146 123.406 120.300 -0.066 0.000 2.425 419 Y HA 0.388 4.938 4.550 0.000 0.000 0.347 419 Y C 0.542 176.426 175.900 -0.028 0.000 0.976 419 Y CA 0.067 58.056 58.100 -0.184 0.000 1.190 419 Y CB 0.675 38.863 38.460 -0.452 0.000 1.136 419 Y HN 0.539 nan 8.280 nan 0.000 0.517 420 L N 2.249 123.603 121.223 0.218 0.000 2.569 420 L HA 0.630 4.970 4.340 0.000 0.000 0.247 420 L C 0.413 177.442 176.870 0.265 0.000 1.135 420 L CA -0.775 54.178 54.840 0.188 0.000 0.812 420 L CB 1.196 43.341 42.059 0.143 0.000 1.431 420 L HN 0.621 nan 8.230 nan 0.000 0.499 421 S N -1.718 114.069 115.700 0.144 0.000 2.697 421 S HA 0.384 4.854 4.470 0.000 0.000 0.289 421 S C 0.213 174.847 174.600 0.056 0.000 1.149 421 S CA -0.851 57.415 58.200 0.110 0.000 0.850 421 S CB 1.804 65.035 63.200 0.052 0.000 1.151 421 S HN 0.363 nan 8.310 nan 0.000 0.491 422 K N 1.217 121.632 120.400 0.025 0.000 2.281 422 K HA 0.050 4.370 4.320 0.000 0.000 0.203 422 K C 0.687 177.294 176.600 0.011 0.000 1.046 422 K CA 1.130 57.422 56.287 0.008 0.000 0.938 422 K CB -0.770 31.726 32.500 -0.007 0.000 0.737 422 K HN 0.588 nan 8.250 nan 0.000 0.458 423 N N 0.090 118.798 118.700 0.013 0.000 2.230 423 N HA -0.002 4.738 4.740 0.000 0.000 0.202 423 N C 0.082 175.605 175.510 0.021 0.000 1.119 423 N CA 0.274 53.332 53.050 0.013 0.000 0.851 423 N CB 0.701 39.193 38.487 0.009 0.000 0.990 423 N HN 0.112 nan 8.380 nan 0.000 0.497 424 S N -0.694 115.023 115.700 0.028 0.000 3.025 424 S HA 0.197 4.668 4.470 0.000 0.000 0.251 424 S C 0.845 175.468 174.600 0.039 0.000 0.954 424 S CA -0.372 57.850 58.200 0.037 0.000 1.092 424 S CB -0.160 63.065 63.200 0.043 0.000 1.079 424 S HN -0.107 nan 8.310 nan 0.000 0.543 425 L N 2.888 124.129 121.223 0.029 0.000 2.465 425 L HA 0.148 4.488 4.340 0.000 0.000 0.224 425 L C 1.357 178.233 176.870 0.010 0.000 1.145 425 L CA 1.416 56.268 54.840 0.020 0.000 0.834 425 L CB -0.598 41.466 42.059 0.009 0.000 0.944 425 L HN 0.585 nan 8.230 nan 0.000 0.451 426 D N -3.110 117.299 120.400 0.015 0.000 2.342 426 D HA -0.028 4.612 4.640 0.000 0.000 0.221 426 D C 0.852 177.164 176.300 0.020 0.000 1.101 426 D CA -0.307 53.700 54.000 0.011 0.000 0.837 426 D CB -1.077 39.730 40.800 0.012 0.000 0.938 426 D HN 0.124 nan 8.370 nan 0.000 0.508 427 C N 1.017 120.335 119.300 0.029 0.000 2.662 427 C HA 0.252 4.712 4.460 0.000 0.000 0.420 427 C C 0.441 175.449 174.990 0.030 0.000 1.314 427 C CA -0.374 58.668 59.018 0.041 0.000 1.963 427 C CB -0.486 27.291 27.740 0.060 0.000 2.686 427 C HN 0.412 nan 8.230 nan 0.000 0.609 428 E N 4.476 124.695 120.200 0.031 0.000 2.156 428 E HA 0.439 4.789 4.350 0.000 0.000 0.279 428 E C -0.792 175.824 176.600 0.026 0.000 0.965 428 E CA -0.556 55.857 56.400 0.022 0.000 0.789 428 E CB 0.707 30.417 29.700 0.017 0.000 1.098 428 E HN 0.648 nan 8.360 nan 0.000 0.397 429 I N 5.756 126.340 120.570 0.022 0.000 2.310 429 I HA 0.188 4.358 4.170 0.000 0.000 0.287 429 I C -0.277 175.852 176.117 0.021 0.000 1.073 429 I CA -0.613 60.702 61.300 0.025 0.000 1.216 429 I CB 0.673 38.687 38.000 0.025 0.000 1.415 429 I HN 0.299 nan 8.210 nan 0.000 0.480 430 V N 6.135 126.059 119.914 0.017 0.000 2.498 430 V HA 0.405 4.525 4.120 0.000 0.000 0.279 430 V C 0.604 176.705 176.094 0.013 0.000 1.048 430 V CA -0.113 62.193 62.300 0.010 0.000 0.967 430 V CB 1.325 33.151 31.823 0.004 0.000 0.988 430 V HN 0.900 nan 8.190 nan 0.000 0.473 431 S N 2.843 118.551 115.700 0.014 0.000 2.599 431 S HA 0.985 5.455 4.470 0.000 0.000 0.287 431 S C -0.600 174.007 174.600 0.011 0.000 1.105 431 S CA -0.484 57.730 58.200 0.024 0.000 0.899 431 S CB 2.345 65.577 63.200 0.054 0.000 1.100 431 S HN 1.512 nan 8.310 nan 0.000 0.482 432 A N 0.973 123.806 122.820 0.021 0.000 2.565 432 A HA 0.715 5.035 4.320 0.000 0.000 0.298 432 A C -0.193 177.410 177.584 0.031 0.000 1.062 432 A CA -0.925 51.119 52.037 0.012 0.000 0.723 432 A CB 0.479 19.474 19.000 -0.008 0.000 1.282 432 A HN 0.872 nan 8.150 nan 0.000 0.400 433 K N 0.119 120.545 120.400 0.042 0.000 2.948 433 K HA -0.170 4.150 4.320 0.000 0.000 0.253 433 K C 0.110 176.738 176.600 0.047 0.000 0.970 433 K CA 1.505 57.820 56.287 0.046 0.000 0.716 433 K CB -1.451 31.068 32.500 0.031 0.000 1.249 433 K HN 0.735 nan 8.250 nan 0.000 0.483 434 S N -0.391 115.342 115.700 0.056 0.000 2.607 434 S HA 0.617 5.087 4.470 0.000 0.000 0.303 434 S C -0.207 174.420 174.600 0.044 0.000 1.086 434 S CA -0.567 57.660 58.200 0.044 0.000 0.995 434 S CB 2.240 65.461 63.200 0.036 0.000 1.084 434 S HN 0.368 nan 8.310 nan 0.000 0.507 435 S N -0.077 115.637 115.700 0.024 0.000 2.697 435 S HA 0.627 5.097 4.470 0.000 0.000 0.289 435 S C -0.884 173.710 174.600 -0.010 0.000 1.149 435 S CA -0.825 57.381 58.200 0.010 0.000 0.850 435 S CB 0.665 63.872 63.200 0.010 0.000 1.151 435 S HN 0.682 nan 8.310 nan 0.000 0.491 436 E N -0.150 120.034 120.200 -0.026 0.000 2.199 436 E HA -0.203 4.147 4.350 0.000 0.000 0.208 436 E C -0.813 175.716 176.600 -0.118 0.000 1.310 436 E CA 0.827 57.196 56.400 -0.053 0.000 0.709 436 E CB -1.550 28.140 29.700 -0.018 0.000 1.127 436 E HN 0.609 nan 8.360 nan 0.000 0.354 437 M N 0.771 120.303 119.600 -0.113 0.000 2.300 437 M HA 0.410 4.890 4.480 0.000 0.000 0.348 437 M C -0.103 176.079 176.300 -0.197 0.000 1.151 437 M CA -0.231 54.977 55.300 -0.155 0.000 1.046 437 M CB 1.499 34.060 32.600 -0.065 0.000 1.647 437 M HN 0.049 nan 8.290 nan 0.000 0.451 438 N N 0.786 119.304 118.700 -0.303 0.000 2.235 438 N HA 0.584 5.324 4.740 0.000 0.000 0.293 438 N C -1.700 173.710 175.510 -0.167 0.000 1.083 438 N CA -0.716 52.190 53.050 -0.239 0.000 0.801 438 N CB 2.595 40.868 38.487 -0.358 0.000 1.559 438 N HN 0.263 nan 8.380 nan 0.000 0.472 439 V N 2.593 122.481 119.914 -0.043 0.000 2.357 439 V HA 0.357 4.477 4.120 0.000 0.000 0.284 439 V C -0.573 175.549 176.094 0.046 0.000 1.018 439 V CA -0.725 61.572 62.300 -0.005 0.000 0.841 439 V CB 1.048 32.902 31.823 0.053 0.000 0.991 439 V HN 0.510 nan 8.190 nan 0.000 0.437 440 L N 5.964 127.122 121.223 -0.108 0.000 2.276 440 L HA 0.503 4.843 4.340 0.000 0.000 0.286 440 L C -0.137 176.914 176.870 0.300 0.000 1.061 440 L CA -0.176 54.643 54.840 -0.034 0.000 0.807 440 L CB 1.460 43.141 42.059 -0.630 0.000 1.177 440 L HN 0.414 nan 8.230 nan 0.000 0.429 441 I N 6.168 127.003 120.570 0.443 0.000 2.359 441 I HA 0.347 4.517 4.170 0.000 0.000 0.294 441 I C -1.964 174.335 176.117 0.302 0.000 0.987 441 I CA -2.363 59.163 61.300 0.376 0.000 1.225 441 I CB 1.739 39.929 38.000 0.318 0.000 1.366 441 I HN 0.250 nan 8.210 nan 0.000 0.466 442 P HA 0.205 nan 4.420 nan 0.000 0.275 442 P C -0.556 176.620 177.300 -0.207 0.000 1.228 442 P CA -0.017 62.855 63.100 -0.379 0.000 0.786 442 P CB 0.945 32.484 31.700 -0.269 0.000 0.927 443 T N -1.878 112.511 114.554 -0.276 0.000 2.909 443 T HA 0.269 4.619 4.350 0.000 0.000 0.299 443 T C -0.043 174.573 174.700 -0.140 0.000 1.073 443 T CA -1.008 61.011 62.100 -0.136 0.000 0.999 443 T CB 1.004 69.824 68.868 -0.080 0.000 1.098 443 T HN 0.354 nan 8.240 nan 0.000 0.477 444 E N 1.259 121.408 120.200 -0.085 0.000 2.672 444 E HA 0.280 4.630 4.350 0.000 0.000 0.234 444 E C 0.972 177.531 176.600 -0.069 0.000 1.162 444 E CA 0.676 57.034 56.400 -0.069 0.000 0.952 444 E CB -0.844 28.831 29.700 -0.043 0.000 0.987 444 E HN 1.239 nan 8.360 nan 0.000 0.507 445 G N 1.840 110.590 108.800 -0.083 0.000 2.363 445 G HA2 0.047 4.007 3.960 0.000 0.000 0.213 445 G HA3 0.047 4.007 3.960 0.000 0.000 0.213 445 G C 0.702 175.555 174.900 -0.078 0.000 1.028 445 G CA -0.057 45.004 45.100 -0.066 0.000 0.822 445 G HN 0.967 nan 8.290 nan 0.000 0.536 446 G N -0.121 108.605 108.800 -0.123 0.000 2.203 446 G HA2 -0.234 3.726 3.960 0.000 0.000 0.263 446 G HA3 -0.234 3.726 3.960 0.000 0.000 0.263 446 G C -0.023 174.796 174.900 -0.134 0.000 1.012 446 G CA 0.850 45.877 45.100 -0.121 0.000 0.749 446 G HN 0.858 nan 8.290 nan 0.000 0.512 447 D N -0.969 119.299 120.400 -0.221 0.000 2.340 447 D HA 0.745 5.385 4.640 0.000 0.000 0.243 447 D C -0.344 175.744 176.300 -0.355 0.000 0.988 447 D CA -0.382 53.546 54.000 -0.119 0.000 0.959 447 D CB 1.384 42.160 40.800 -0.039 0.000 1.226 447 D HN 0.031 nan 8.370 nan 0.000 0.509 448 F N -0.066 119.933 119.950 0.082 0.000 2.576 448 F HA 0.298 4.825 4.527 -0.000 0.000 0.313 448 F C 0.329 176.148 175.800 0.031 0.000 1.078 448 F CA -0.803 57.252 58.000 0.091 0.000 0.921 448 F CB 1.860 40.956 39.000 0.160 0.000 1.232 448 F HN 0.037 nan 8.300 nan 0.000 0.459 449 N N 0.945 119.767 118.700 0.204 0.000 2.443 449 N HA 0.284 5.024 4.740 0.000 0.000 0.295 449 N C -1.328 174.103 175.510 -0.132 0.000 1.076 449 N CA -0.815 52.228 53.050 -0.012 0.000 0.919 449 N CB 1.603 40.116 38.487 0.044 0.000 1.176 449 N HN 0.590 nan 8.380 nan 0.000 0.487 450 E N 1.822 121.783 120.200 -0.399 0.000 2.179 450 E HA 0.365 4.715 4.350 0.000 0.000 0.275 450 E C -1.494 174.680 176.600 -0.710 0.000 0.945 450 E CA -0.469 55.719 56.400 -0.353 0.000 0.792 450 E CB 0.870 30.456 29.700 -0.191 0.000 1.125 450 E HN 0.345 nan 8.360 nan 0.000 0.397 451 F N 4.586 124.512 119.950 -0.039 0.000 2.557 451 F HA 0.351 4.878 4.527 0.000 0.000 0.316 451 F C -2.205 173.559 175.800 -0.061 0.000 1.141 451 F CA -2.088 55.890 58.000 -0.036 0.000 0.922 451 F CB 1.938 40.925 39.000 -0.022 0.000 1.194 451 F HN 0.259 nan 8.300 nan 0.000 0.443 452 P HA 0.232 nan 4.420 nan 0.000 0.290 452 P C -0.775 176.543 177.300 0.030 0.000 1.276 452 P CA -0.353 62.753 63.100 0.011 0.000 0.808 452 P CB 2.080 33.767 31.700 -0.020 0.000 0.966 453 V N 3.363 123.280 119.914 0.005 0.000 2.546 453 V HA 0.426 4.546 4.120 0.000 0.000 0.284 453 V C -2.513 173.585 176.094 0.006 0.000 1.050 453 V CA -2.561 59.752 62.300 0.021 0.000 0.981 453 V CB 0.304 32.143 31.823 0.027 0.000 0.990 453 V HN 0.370 nan 8.190 nan 0.000 0.474 454 P HA 0.137 nan 4.420 nan 0.000 0.265 454 P C 0.031 177.280 177.300 -0.086 0.000 1.187 454 P CA 0.316 63.362 63.100 -0.090 0.000 0.766 454 P CB 0.259 31.896 31.700 -0.104 0.000 0.820 455 E N 1.230 121.291 120.200 -0.232 0.000 2.641 455 E HA 0.066 4.416 4.350 0.000 0.000 0.224 455 E C 0.113 176.521 176.600 -0.320 0.000 0.951 455 E CA -0.253 56.079 56.400 -0.114 0.000 1.102 455 E CB 0.601 30.285 29.700 -0.026 0.000 1.091 455 E HN 0.448 nan 8.360 nan 0.000 0.507 456 Q N 0.461 119.780 119.800 -0.803 0.000 2.394 456 Q HA 0.519 4.859 4.340 0.000 0.000 0.273 456 Q C -1.772 173.474 176.000 -1.256 0.000 1.089 456 Q CA -0.753 54.636 55.803 -0.690 0.000 0.812 456 Q CB 1.555 30.110 28.738 -0.304 0.000 1.353 456 Q HN 0.038 nan 8.270 nan 0.000 0.438 457 F N 1.517 121.473 119.950 0.009 0.000 2.591 457 F HA 0.411 4.938 4.527 0.000 0.000 0.309 457 F C -0.351 175.458 175.800 0.015 0.000 1.098 457 F CA -0.978 57.029 58.000 0.012 0.000 0.937 457 F CB 1.564 40.572 39.000 0.012 0.000 1.250 457 F HN 0.284 nan 8.300 nan 0.000 0.447 458 K N 2.163 122.656 120.400 0.155 0.000 2.265 458 K HA 0.564 4.884 4.320 0.000 0.000 0.267 458 K C -1.313 175.356 176.600 0.115 0.000 0.994 458 K CA -0.054 56.294 56.287 0.102 0.000 0.860 458 K CB 1.457 33.992 32.500 0.058 0.000 1.099 458 K HN 0.772 nan 8.250 nan 0.000 0.448 459 T N 4.649 119.265 114.554 0.104 0.000 2.823 459 T HA 0.514 4.864 4.350 0.000 0.000 0.279 459 T C -0.910 173.850 174.700 0.101 0.000 0.998 459 T CA -0.645 61.515 62.100 0.100 0.000 0.994 459 T CB 0.984 69.910 68.868 0.098 0.000 0.960 459 T HN 0.417 nan 8.240 nan 0.000 0.448 460 L N 1.762 123.049 121.223 0.107 0.000 2.350 460 L HA 0.561 4.901 4.340 0.000 0.000 0.260 460 L C -1.061 175.923 176.870 0.191 0.000 1.015 460 L CA -1.045 53.871 54.840 0.125 0.000 0.821 460 L CB 1.966 44.069 42.059 0.074 0.000 1.370 460 L HN 0.740 nan 8.230 nan 0.000 0.416 461 W N 2.811 124.117 121.300 0.011 0.000 2.361 461 W HA 0.192 4.852 4.660 0.000 0.000 0.309 461 W C 0.120 176.643 176.519 0.007 0.000 1.122 461 W CA -0.432 56.918 57.345 0.008 0.000 1.208 461 W CB 1.707 31.171 29.460 0.007 0.000 1.246 461 W HN 0.632 nan 8.180 nan 0.000 0.490 462 N N 2.511 120.717 118.700 -0.824 0.000 2.250 462 N HA 0.030 4.770 4.740 0.000 0.000 0.181 462 N C 1.598 176.591 175.510 -0.861 0.000 1.017 462 N CA 2.167 54.791 53.050 -0.711 0.000 0.866 462 N CB 0.048 38.193 38.487 -0.570 0.000 0.985 462 N HN 0.809 nan 8.380 nan 0.000 0.429 463 G N -1.630 106.171 108.800 -1.665 0.000 2.211 463 G HA2 -0.162 3.798 3.960 0.000 0.000 0.201 463 G HA3 -0.162 3.798 3.960 0.000 0.000 0.201 463 G C 0.783 175.349 174.900 -0.557 0.000 0.997 463 G CA 0.305 44.964 45.100 -0.735 0.000 0.652 463 G HN 0.292 nan 8.290 nan 0.000 0.500 464 Q N -0.603 118.643 119.800 -0.923 0.000 2.445 464 Q HA 0.227 4.567 4.340 0.000 0.000 0.257 464 Q C 1.003 176.721 176.000 -0.470 0.000 0.806 464 Q CA 1.401 56.935 55.803 -0.449 0.000 0.987 464 Q CB 1.175 29.751 28.738 -0.270 0.000 1.248 464 Q HN 0.778 nan 8.270 nan 0.000 0.542 465 K N -0.512 119.413 120.400 -0.792 0.000 2.680 465 K HA 0.324 4.644 4.320 0.000 0.000 0.295 465 K C -1.354 175.153 176.600 -0.155 0.000 1.052 465 K CA -0.580 55.560 56.287 -0.245 0.000 0.863 465 K CB 0.330 32.785 32.500 -0.076 0.000 1.549 465 K HN -0.010 nan 8.250 nan 0.000 0.391 466 L N 1.876 123.194 121.223 0.158 0.000 2.292 466 L HA 0.435 4.775 4.340 0.000 0.000 0.284 466 L C -0.114 176.790 176.870 0.057 0.000 1.065 466 L CA -1.209 53.737 54.840 0.177 0.000 0.806 466 L CB 1.531 43.714 42.059 0.207 0.000 1.175 466 L HN 0.452 nan 8.230 nan 0.000 0.431 467 V N -0.343 119.594 119.914 0.039 0.000 2.350 467 V HA 0.498 4.618 4.120 0.000 0.000 0.285 467 V C -0.010 176.109 176.094 0.042 0.000 1.014 467 V CA -0.415 61.895 62.300 0.017 0.000 0.831 467 V CB 0.988 32.801 31.823 -0.016 0.000 1.000 467 V HN 0.707 nan 8.190 nan 0.000 0.433 468 T N 3.507 118.088 114.554 0.044 0.000 2.837 468 T HA 0.562 4.912 4.350 0.000 0.000 0.285 468 T C 0.146 174.896 174.700 0.082 0.000 0.984 468 T CA -0.125 62.016 62.100 0.068 0.000 1.049 468 T CB 1.559 70.457 68.868 0.050 0.000 0.947 468 T HN 0.828 nan 8.240 nan 0.000 0.472 469 T N 2.042 116.664 114.554 0.113 0.000 2.912 469 T HA 0.559 4.909 4.350 0.000 0.000 0.288 469 T C -0.457 174.355 174.700 0.187 0.000 1.030 469 T CA -0.445 61.722 62.100 0.112 0.000 1.020 469 T CB 1.351 70.260 68.868 0.067 0.000 1.056 469 T HN 0.326 nan 8.240 nan 0.000 0.480 470 V N 3.359 123.373 119.914 0.166 0.000 2.427 470 V HA 0.409 4.529 4.120 0.000 0.000 0.286 470 V C 0.602 176.679 176.094 -0.028 0.000 1.034 470 V CA -0.689 61.703 62.300 0.154 0.000 0.893 470 V CB 1.672 33.614 31.823 0.198 0.000 0.982 470 V HN 1.094 nan 8.190 nan 0.000 0.452 471 T N 1.839 116.283 114.554 -0.183 0.000 2.794 471 T HA 0.400 4.750 4.350 0.000 0.000 0.304 471 T C -0.166 174.441 174.700 -0.155 0.000 0.973 471 T CA -0.887 61.124 62.100 -0.148 0.000 0.972 471 T CB 0.296 69.063 68.868 -0.168 0.000 0.952 471 T HN 0.696 nan 8.240 nan 0.000 0.509 472 E N 3.980 124.133 120.200 -0.078 0.000 2.465 472 E HA 0.200 4.550 4.350 0.000 0.000 0.260 472 E C 0.159 176.726 176.600 -0.054 0.000 0.980 472 E CA -0.689 55.680 56.400 -0.051 0.000 0.927 472 E CB 0.057 29.748 29.700 -0.015 0.000 0.934 472 E HN 0.512 nan 8.360 nan 0.000 0.459 473 I N 0.998 121.540 120.570 -0.047 0.000 2.499 473 I HA 0.593 4.763 4.170 0.000 0.000 0.296 473 I C 0.312 176.419 176.117 -0.017 0.000 0.992 473 I CA -1.041 60.234 61.300 -0.042 0.000 1.297 473 I CB 0.510 38.481 38.000 -0.048 0.000 1.410 473 I HN 0.679 nan 8.210 nan 0.000 0.507 474 A N 3.412 126.219 122.820 -0.021 0.000 2.469 474 A HA 0.823 5.143 4.320 0.000 0.000 0.299 474 A C 0.125 177.695 177.584 -0.023 0.000 1.098 474 A CA -0.331 51.697 52.037 -0.014 0.000 0.737 474 A CB 1.269 20.262 19.000 -0.011 0.000 1.312 474 A HN 0.828 nan 8.150 nan 0.000 0.414 475 G N 0.000 108.784 108.800 -0.027 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 45.083 45.100 -0.029 0.000 0.502 475 G HN 0.000 nan 8.290 nan 0.000 0.925