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 2bt4_1_C DATA FIRST_RESID 402 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 402 R HA 0.000 nan 4.340 nan 0.000 0.208 402 R C 0.000 176.310 176.300 0.016 0.000 0.893 402 R CA 0.000 56.109 56.100 0.015 0.000 0.921 402 R CB 0.000 30.308 30.300 0.014 0.000 0.687 403 S N 0.164 115.871 115.700 0.012 0.000 2.718 403 S HA 0.400 4.867 4.470 -0.004 0.000 0.300 403 S C 1.023 175.633 174.600 0.016 0.000 1.117 403 S CA -0.857 57.352 58.200 0.015 0.000 1.002 403 S CB 1.336 64.544 63.200 0.014 0.000 1.092 403 S HN 0.499 nan 8.310 nan 0.000 0.542 404 L N 0.964 122.201 121.223 0.023 0.000 2.127 404 L HA -0.021 4.316 4.340 -0.004 0.000 0.211 404 L C 2.754 179.636 176.870 0.020 0.000 1.089 404 L CA 2.113 56.970 54.840 0.028 0.000 0.757 404 L CB -1.068 41.019 42.059 0.046 0.000 0.899 404 L HN 0.976 nan 8.230 nan 0.000 0.434 405 A N -0.972 121.858 122.820 0.016 0.000 2.014 405 A HA -0.096 4.221 4.320 -0.004 0.000 0.218 405 A C 1.864 179.447 177.584 -0.001 0.000 1.163 405 A CA 1.473 53.516 52.037 0.010 0.000 0.652 405 A CB -0.293 18.714 19.000 0.011 0.000 0.808 405 A HN 0.483 nan 8.150 nan 0.000 0.449 406 N N -0.889 117.808 118.700 -0.005 0.000 2.220 406 N HA 0.393 5.130 4.740 -0.004 0.000 0.195 406 N C -0.045 175.444 175.510 -0.035 0.000 1.123 406 N CA 0.960 54.000 53.050 -0.016 0.000 0.874 406 N CB 0.765 39.245 38.487 -0.011 0.000 0.995 406 N HN 0.454 nan 8.380 nan 0.000 0.498 407 A N 0.681 123.477 122.820 -0.040 0.000 2.604 407 A HA 0.584 4.901 4.320 -0.004 0.000 0.295 407 A C -2.899 174.640 177.584 -0.076 0.000 1.067 407 A CA -1.038 50.946 52.037 -0.088 0.000 0.683 407 A CB 1.651 20.596 19.000 -0.093 0.000 1.281 407 A HN -0.185 nan 8.150 nan 0.000 0.407 408 P HA 0.469 nan 4.420 nan 0.000 0.276 408 P C -0.607 176.733 177.300 0.066 0.000 1.244 408 P CA -0.162 62.914 63.100 -0.040 0.000 0.801 408 P CB 0.595 32.257 31.700 -0.064 0.000 1.006 409 I N 1.699 122.334 120.570 0.108 0.000 2.416 409 I HA 0.177 4.344 4.170 -0.004 0.000 0.288 409 I C 1.038 177.262 176.117 0.178 0.000 1.051 409 I CA -0.571 60.811 61.300 0.136 0.000 1.375 409 I CB 0.470 38.527 38.000 0.095 0.000 1.407 409 I HN 0.269 nan 8.210 nan 0.000 0.516 410 M N 8.354 128.045 119.600 0.152 0.000 2.146 410 M HA 0.358 4.835 4.480 -0.004 0.000 0.352 410 M C -0.795 175.492 176.300 -0.023 0.000 1.343 410 M CA 0.272 55.571 55.300 -0.002 0.000 1.115 410 M CB 0.198 32.648 32.600 -0.249 0.000 1.657 410 M HN 0.300 nan 8.290 nan 0.000 0.471 411 I N 7.589 128.129 120.570 -0.049 0.000 2.355 411 I HA 0.321 4.489 4.170 -0.004 0.000 0.288 411 I C -0.945 175.019 176.117 -0.255 0.000 0.999 411 I CA -0.407 60.840 61.300 -0.089 0.000 1.163 411 I CB 0.510 38.505 38.000 -0.008 0.000 1.316 411 I HN 0.682 nan 8.210 nan 0.000 0.454 412 L N 6.712 127.841 121.223 -0.156 0.000 2.317 412 L HA 0.523 4.860 4.340 -0.004 0.000 0.281 412 L C -0.102 176.720 176.870 -0.080 0.000 1.024 412 L CA -0.483 54.298 54.840 -0.098 0.000 0.810 412 L CB 1.566 43.640 42.059 0.026 0.000 1.240 412 L HN 0.544 nan 8.230 nan 0.000 0.427 413 N N 1.805 120.470 118.700 -0.058 0.000 2.352 413 N HA 0.380 5.117 4.740 -0.004 0.000 0.291 413 N C -0.175 175.369 175.510 0.056 0.000 1.040 413 N CA -0.309 52.737 53.050 -0.006 0.000 0.864 413 N CB 2.789 41.245 38.487 -0.053 0.000 1.440 413 N HN 0.755 nan 8.380 nan 0.000 0.483 414 G N 1.462 110.285 108.800 0.039 0.000 2.508 414 G HA2 0.338 4.295 3.960 -0.004 0.000 0.278 414 G HA3 0.338 4.295 3.960 -0.004 0.000 0.278 414 G C -2.466 172.393 174.900 -0.069 0.000 1.389 414 G CA -0.846 44.259 45.100 0.009 0.000 1.050 414 G HN 0.270 nan 8.290 nan 0.000 0.522 415 P HA 0.015 nan 4.420 nan 0.000 0.267 415 P C -0.168 177.041 177.300 -0.151 0.000 1.200 415 P CA 0.245 63.209 63.100 -0.227 0.000 0.772 415 P CB 0.728 32.158 31.700 -0.449 0.000 0.855 416 N N -0.060 118.578 118.700 -0.102 0.000 2.972 416 N HA -0.168 4.569 4.740 -0.004 0.000 0.225 416 N C 1.048 176.517 175.510 -0.069 0.000 0.883 416 N CA 0.909 53.909 53.050 -0.083 0.000 1.010 416 N CB -1.645 36.783 38.487 -0.098 0.000 1.052 416 N HN 0.418 nan 8.380 nan 0.000 0.598 417 L N 1.891 123.087 121.223 -0.045 0.000 2.376 417 L HA -0.054 4.284 4.340 -0.004 0.000 0.219 417 L C 2.094 178.968 176.870 0.007 0.000 1.133 417 L CA 1.085 55.913 54.840 -0.020 0.000 0.816 417 L CB -0.396 41.680 42.059 0.029 0.000 0.933 417 L HN 0.326 nan 8.230 nan 0.000 0.449 418 N N 1.022 119.732 118.700 0.017 0.000 2.348 418 N HA -0.215 4.523 4.740 -0.004 0.000 0.185 418 N C 1.375 176.889 175.510 0.006 0.000 1.019 418 N CA 1.316 54.384 53.050 0.031 0.000 0.880 418 N CB -0.351 38.158 38.487 0.037 0.000 0.965 418 N HN 0.421 nan 8.380 nan 0.000 0.437 419 L N 0.164 121.376 121.223 -0.020 0.000 2.628 419 L HA 0.271 4.609 4.340 -0.004 0.000 0.229 419 L C 0.432 177.276 176.870 -0.044 0.000 1.137 419 L CA -0.690 54.132 54.840 -0.030 0.000 0.909 419 L CB -0.117 41.919 42.059 -0.038 0.000 1.137 419 L HN 0.040 nan 8.230 nan 0.000 0.470 420 L N 1.241 122.436 121.223 -0.047 0.000 2.559 420 L HA 0.179 4.517 4.340 -0.004 0.000 0.282 420 L C 1.241 178.100 176.870 -0.019 0.000 1.232 420 L CA 1.597 56.406 54.840 -0.051 0.000 0.885 420 L CB 0.414 42.462 42.059 -0.017 0.000 1.131 420 L HN 0.351 nan 8.230 nan 0.000 0.498 421 G N 2.558 111.356 108.800 -0.003 0.000 2.213 421 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.236 421 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.236 421 G C 0.817 175.724 174.900 0.011 0.000 0.991 421 G CA 0.496 45.604 45.100 0.014 0.000 0.629 421 G HN 0.646 nan 8.290 nan 0.000 0.517 422 Q N -0.176 119.624 119.800 0.000 0.000 2.408 422 Q HA 0.214 4.551 4.340 -0.004 0.000 0.205 422 Q C 1.275 177.282 176.000 0.012 0.000 0.919 422 Q CA 0.991 56.795 55.803 0.003 0.000 0.932 422 Q CB 0.371 29.106 28.738 -0.005 0.000 1.058 422 Q HN 0.835 nan 8.270 nan 0.000 0.517 423 R N -1.780 118.733 120.500 0.022 0.000 2.741 423 R HA 0.238 4.576 4.340 -0.004 0.000 0.274 423 R C -1.174 175.181 176.300 0.092 0.000 1.029 423 R CA -0.893 55.233 56.100 0.043 0.000 0.880 423 R CB 0.531 30.850 30.300 0.031 0.000 1.264 423 R HN -0.143 nan 8.270 nan 0.000 0.465 424 Q N -0.011 119.853 119.800 0.107 0.000 2.431 424 Q HA -0.116 4.221 4.340 -0.004 0.000 0.344 424 Q C -1.627 174.477 176.000 0.173 0.000 1.384 424 Q CA 0.372 56.268 55.803 0.156 0.000 0.984 424 Q CB -0.567 28.329 28.738 0.263 0.000 1.204 424 Q HN 0.525 nan 8.270 nan 0.000 0.392 425 P HA -0.125 nan 4.420 nan 0.000 0.225 425 P C 0.352 177.687 177.300 0.059 0.000 1.156 425 P CA 1.118 64.272 63.100 0.091 0.000 0.787 425 P CB 0.279 32.014 31.700 0.058 0.000 0.802 426 E N -0.390 119.831 120.200 0.036 0.000 2.338 426 E HA -0.034 4.313 4.350 -0.004 0.000 0.197 426 E C 1.960 178.539 176.600 -0.036 0.000 1.007 426 E CA 0.811 57.213 56.400 0.004 0.000 0.849 426 E CB -0.772 28.928 29.700 -0.001 0.000 0.774 426 E HN 0.331 nan 8.360 nan 0.000 0.506 427 I N -1.388 119.144 120.570 -0.064 0.000 2.947 427 I HA -0.013 4.154 4.170 -0.004 0.000 0.263 427 I C 1.019 176.953 176.117 -0.304 0.000 1.130 427 I CA 0.644 61.793 61.300 -0.251 0.000 1.448 427 I CB 0.222 37.975 38.000 -0.412 0.000 1.222 427 I HN 0.042 nan 8.210 nan 0.000 0.453 428 Y N 0.972 121.292 120.300 0.033 0.000 2.481 428 Y HA 0.451 4.998 4.550 -0.005 0.000 0.247 428 Y C 1.167 177.091 175.900 0.039 0.000 1.151 428 Y CA 0.230 58.357 58.100 0.045 0.000 1.238 428 Y CB 0.640 39.129 38.460 0.049 0.000 1.179 428 Y HN 0.203 nan 8.280 nan 0.000 0.524 429 G N 0.582 109.468 108.800 0.143 0.000 2.796 429 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.571 429 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.571 429 G C 0.394 175.345 174.900 0.084 0.000 1.370 429 G CA -0.124 45.031 45.100 0.090 0.000 0.856 429 G HN 0.359 nan 8.290 nan 0.000 0.538 430 S N -0.538 115.192 115.700 0.050 0.000 2.593 430 S HA 0.324 4.791 4.470 -0.004 0.000 0.236 430 S C 0.110 174.721 174.600 0.018 0.000 0.991 430 S CA 0.292 58.513 58.200 0.035 0.000 0.963 430 S CB 0.462 63.676 63.200 0.024 0.000 0.865 430 S HN 0.666 nan 8.310 nan 0.000 0.488 431 D N 3.898 124.308 120.400 0.016 0.000 2.382 431 D HA 0.218 4.855 4.640 -0.004 0.000 0.245 431 D C 0.799 177.093 176.300 -0.010 0.000 1.120 431 D CA 0.451 54.446 54.000 -0.008 0.000 0.890 431 D CB 1.317 42.105 40.800 -0.021 0.000 1.201 431 D HN 0.420 nan 8.370 nan 0.000 0.433 432 T N -1.071 113.465 114.554 -0.029 0.000 2.824 432 T HA 0.130 4.478 4.350 -0.004 0.000 0.277 432 T C 1.299 175.969 174.700 -0.050 0.000 0.975 432 T CA -0.801 61.281 62.100 -0.030 0.000 0.966 432 T CB 0.834 69.682 68.868 -0.033 0.000 1.054 432 T HN 0.103 nan 8.240 nan 0.000 0.533 433 L N 1.088 122.295 121.223 -0.028 0.000 2.131 433 L HA 0.123 4.460 4.340 -0.004 0.000 0.210 433 L C 2.810 179.602 176.870 -0.129 0.000 1.092 433 L CA 2.116 56.949 54.840 -0.012 0.000 0.759 433 L CB -1.500 40.612 42.059 0.088 0.000 0.903 433 L HN 0.951 nan 8.230 nan 0.000 0.435 434 A N -0.913 121.833 122.820 -0.123 0.000 1.902 434 A HA -0.228 4.090 4.320 -0.004 0.000 0.217 434 A C 2.005 179.451 177.584 -0.231 0.000 1.181 434 A CA 1.920 53.845 52.037 -0.186 0.000 0.623 434 A CB -0.698 18.236 19.000 -0.109 0.000 0.818 434 A HN 0.476 nan 8.150 nan 0.000 0.443 435 D N -0.231 120.070 120.400 -0.165 0.000 2.117 435 D HA -0.104 4.533 4.640 -0.004 0.000 0.197 435 D C 2.082 178.256 176.300 -0.211 0.000 0.987 435 D CA 1.462 55.370 54.000 -0.153 0.000 0.829 435 D CB -0.426 40.315 40.800 -0.097 0.000 0.961 435 D HN 0.236 nan 8.370 nan 0.000 0.460 436 V N 1.120 120.881 119.914 -0.256 0.000 2.343 436 V HA -0.221 3.896 4.120 -0.004 0.000 0.247 436 V C 2.483 178.280 176.094 -0.495 0.000 1.051 436 V CA 1.747 63.838 62.300 -0.349 0.000 1.036 436 V CB -0.460 31.114 31.823 -0.414 0.000 0.654 436 V HN 0.220 nan 8.190 nan 0.000 0.451 437 E N 0.403 120.095 120.200 -0.846 0.000 2.085 437 E HA -0.248 4.100 4.350 -0.004 0.000 0.194 437 E C 2.230 178.533 176.600 -0.494 0.000 0.994 437 E CA 1.474 57.164 56.400 -1.184 0.000 0.801 437 E CB -0.253 28.644 29.700 -1.339 0.000 0.743 437 E HN 0.559 nan 8.360 nan 0.000 0.453 438 A N 1.038 123.652 122.820 -0.344 0.000 1.933 438 A HA -0.155 4.163 4.320 -0.004 0.000 0.218 438 A C 2.218 179.718 177.584 -0.140 0.000 1.175 438 A CA 1.105 53.025 52.037 -0.195 0.000 0.628 438 A CB -0.652 18.259 19.000 -0.149 0.000 0.814 438 A HN 0.341 nan 8.150 nan 0.000 0.444 439 L N -0.891 120.243 121.223 -0.147 0.000 2.046 439 L HA -0.262 4.076 4.340 -0.004 0.000 0.208 439 L C 2.698 179.542 176.870 -0.043 0.000 1.077 439 L CA 1.382 56.170 54.840 -0.086 0.000 0.747 439 L CB -0.548 41.457 42.059 -0.089 0.000 0.896 439 L HN 0.515 nan 8.230 nan 0.000 0.432 440 C N -1.376 117.892 119.300 -0.053 0.000 2.446 440 C HA -0.104 4.353 4.460 -0.004 0.000 0.277 440 C C 2.785 177.794 174.990 0.031 0.000 1.275 440 C CA 0.253 59.294 59.018 0.039 0.000 1.727 440 C CB -0.429 27.385 27.740 0.123 0.000 2.010 440 C HN 0.336 nan 8.230 nan 0.000 0.486 441 V N 1.331 121.230 119.914 -0.024 0.000 2.287 441 V HA -0.266 3.851 4.120 -0.004 0.000 0.248 441 V C 2.527 178.624 176.094 0.005 0.000 1.053 441 V CA 2.293 64.586 62.300 -0.012 0.000 1.027 441 V CB -0.668 31.125 31.823 -0.049 0.000 0.646 441 V HN 0.596 nan 8.190 nan 0.000 0.447 442 K N 0.191 120.588 120.400 -0.006 0.000 2.025 442 K HA -0.151 4.166 4.320 -0.004 0.000 0.207 442 K C 2.204 178.828 176.600 0.040 0.000 1.049 442 K CA 1.543 57.833 56.287 0.005 0.000 0.933 442 K CB -0.369 32.125 32.500 -0.010 0.000 0.714 442 K HN 0.400 nan 8.250 nan 0.000 0.438 443 A N 1.014 123.874 122.820 0.065 0.000 1.902 443 A HA -0.102 4.215 4.320 -0.004 0.000 0.217 443 A C 2.323 180.029 177.584 0.203 0.000 1.181 443 A CA 1.893 54.013 52.037 0.137 0.000 0.623 443 A CB -0.821 18.257 19.000 0.131 0.000 0.818 443 A HN 0.504 nan 8.150 nan 0.000 0.443 444 A N -0.210 122.692 122.820 0.137 0.000 1.898 444 A HA 0.198 4.516 4.320 -0.004 0.000 0.216 444 A C 2.481 180.136 177.584 0.118 0.000 1.181 444 A CA 1.932 54.051 52.037 0.137 0.000 0.620 444 A CB -0.949 18.108 19.000 0.095 0.000 0.819 444 A HN 1.050 nan 8.150 nan 0.000 0.442 445 A N -0.127 122.732 122.820 0.066 0.000 1.933 445 A HA 0.183 4.501 4.320 -0.004 0.000 0.218 445 A C 2.401 179.985 177.584 0.000 0.000 1.175 445 A CA 1.846 53.900 52.037 0.029 0.000 0.628 445 A CB -0.865 18.140 19.000 0.009 0.000 0.814 445 A HN 1.071 nan 8.150 nan 0.000 0.444 446 A N -1.540 121.269 122.820 -0.018 0.000 2.121 446 A HA -0.115 4.202 4.320 -0.004 0.000 0.218 446 A C 1.589 178.943 177.584 -0.383 0.000 1.154 446 A CA 1.217 53.158 52.037 -0.159 0.000 0.679 446 A CB -0.614 18.296 19.000 -0.150 0.000 0.795 446 A HN 0.681 nan 8.150 nan 0.000 0.458 447 H N -1.648 117.437 119.070 0.024 0.000 2.528 447 H HA 0.307 4.861 4.556 -0.004 0.000 0.282 447 H C 1.350 176.689 175.328 0.019 0.000 1.097 447 H CA 0.395 56.457 56.048 0.024 0.000 1.121 447 H CB 0.157 29.939 29.762 0.032 0.000 1.590 447 H HN 0.588 nan 8.280 nan 0.000 0.553 448 G N 0.944 109.782 108.800 0.063 0.000 2.136 448 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.242 448 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.242 448 G C 0.546 175.476 174.900 0.050 0.000 0.989 448 G CA 0.196 45.322 45.100 0.044 0.000 0.682 448 G HN 0.730 nan 8.290 nan 0.000 0.522 449 G N -1.510 107.329 108.800 0.066 0.000 3.013 449 G HA2 1.008 4.966 3.960 -0.004 0.000 0.278 449 G HA3 1.008 4.966 3.960 -0.004 0.000 0.278 449 G C -0.176 174.751 174.900 0.044 0.000 1.353 449 G CA 0.587 45.719 45.100 0.055 0.000 1.043 449 G HN 1.425 nan 8.290 nan 0.000 0.523 450 T N -3.020 111.556 114.554 0.037 0.000 2.883 450 T HA 0.735 5.082 4.350 -0.004 0.000 0.296 450 T C -0.410 174.320 174.700 0.050 0.000 1.117 450 T CA -0.290 61.830 62.100 0.033 0.000 1.006 450 T CB 1.326 70.201 68.868 0.011 0.000 1.191 450 T HN 1.574 nan 8.240 nan 0.000 0.508 451 V N -1.491 118.459 119.914 0.060 0.000 3.046 451 V HA 0.862 4.979 4.120 -0.004 0.000 0.316 451 V C -1.457 174.693 176.094 0.093 0.000 1.104 451 V CA -0.864 61.493 62.300 0.095 0.000 1.006 451 V CB 1.963 33.864 31.823 0.131 0.000 1.058 451 V HN 1.027 nan 8.190 nan 0.000 0.440 452 D N 1.765 122.238 120.400 0.121 0.000 2.420 452 D HA 0.356 4.993 4.640 -0.004 0.000 0.255 452 D C -1.478 174.857 176.300 0.058 0.000 1.185 452 D CA -0.243 53.813 54.000 0.093 0.000 0.904 452 D CB 1.051 41.953 40.800 0.170 0.000 1.102 452 D HN 0.591 nan 8.370 nan 0.000 0.534 453 F N 4.077 123.981 119.950 -0.077 0.000 2.415 453 F HA 0.527 5.052 4.527 -0.004 0.000 0.348 453 F C -0.108 175.608 175.800 -0.140 0.000 1.119 453 F CA -0.423 57.528 58.000 -0.081 0.000 1.069 453 F CB 0.578 39.542 39.000 -0.059 0.000 1.124 453 F HN 0.144 nan 8.300 nan 0.000 0.472 454 R N 4.442 124.721 120.500 -0.369 0.000 2.774 454 R HA 0.432 4.770 4.340 -0.004 0.000 0.272 454 R C -1.631 174.563 176.300 -0.177 0.000 1.000 454 R CA -1.215 54.685 56.100 -0.333 0.000 0.906 454 R CB 2.344 32.138 30.300 -0.844 0.000 1.227 454 R HN 0.515 nan 8.270 nan 0.000 0.468 455 Q N 1.382 121.254 119.800 0.120 0.000 2.345 455 Q HA 0.473 4.811 4.340 -0.004 0.000 0.275 455 Q C -1.797 174.432 176.000 0.382 0.000 1.063 455 Q CA -0.267 55.664 55.803 0.213 0.000 0.819 455 Q CB 2.801 31.616 28.738 0.128 0.000 1.356 455 Q HN 0.642 nan 8.270 nan 0.000 0.418 456 S N 2.441 118.308 115.700 0.279 0.000 2.537 456 S HA 0.471 4.939 4.470 -0.004 0.000 0.270 456 S C -0.519 174.137 174.600 0.094 0.000 1.142 456 S CA -0.474 57.825 58.200 0.165 0.000 0.870 456 S CB 0.978 64.122 63.200 -0.092 0.000 1.112 456 S HN 0.677 nan 8.310 nan 0.000 0.466 457 N N 1.671 120.412 118.700 0.068 0.000 2.336 457 N HA 0.106 4.843 4.740 -0.004 0.000 0.189 457 N C -0.540 174.918 175.510 -0.087 0.000 1.113 457 N CA 0.323 53.333 53.050 -0.067 0.000 0.858 457 N CB -0.010 38.376 38.487 -0.168 0.000 0.970 457 N HN 0.593 nan 8.380 nan 0.000 0.471 458 H N 0.649 119.749 119.070 0.050 0.000 2.556 458 H HA 0.085 4.639 4.556 -0.004 0.000 0.310 458 H C 0.911 176.206 175.328 -0.056 0.000 1.057 458 H CA -0.174 55.873 56.048 -0.002 0.000 1.264 458 H CB 2.056 31.744 29.762 -0.124 0.000 1.404 458 H HN 0.232 nan 8.280 nan 0.000 0.462 459 E N 3.321 123.457 120.200 -0.107 0.000 2.085 459 E HA -0.146 4.202 4.350 -0.004 0.000 0.194 459 E C 1.948 178.378 176.600 -0.282 0.000 0.994 459 E CA 1.292 57.417 56.400 -0.459 0.000 0.801 459 E CB -0.101 29.055 29.700 -0.908 0.000 0.743 459 E HN 0.891 nan 8.360 nan 0.000 0.453 460 G N 0.462 109.135 108.800 -0.212 0.000 2.443 460 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.219 460 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.219 460 G C 1.390 176.114 174.900 -0.293 0.000 1.131 460 G CA 0.707 45.677 45.100 -0.217 0.000 0.775 460 G HN 0.377 nan 8.290 nan 0.000 0.547 461 E N -0.032 119.957 120.200 -0.352 0.000 2.072 461 E HA -0.023 4.324 4.350 -0.004 0.000 0.191 461 E C 2.457 178.563 176.600 -0.823 0.000 0.985 461 E CA 0.400 56.405 56.400 -0.658 0.000 0.801 461 E CB -0.169 29.067 29.700 -0.773 0.000 0.750 461 E HN 0.432 nan 8.360 nan 0.000 0.452 462 L N 0.197 121.116 121.223 -0.506 0.000 2.083 462 L HA -0.190 4.148 4.340 -0.004 0.000 0.209 462 L C 2.475 179.237 176.870 -0.180 0.000 1.083 462 L CA 0.673 55.368 54.840 -0.241 0.000 0.752 462 L CB -0.377 41.648 42.059 -0.057 0.000 0.899 462 L HN 0.111 nan 8.230 nan 0.000 0.433 463 V N -0.204 119.551 119.914 -0.265 0.000 2.295 463 V HA -0.309 3.809 4.120 -0.004 0.000 0.246 463 V C 2.156 177.944 176.094 -0.509 0.000 1.049 463 V CA 2.008 64.101 62.300 -0.346 0.000 1.024 463 V CB -0.532 31.091 31.823 -0.333 0.000 0.648 463 V HN 0.425 nan 8.190 nan 0.000 0.447 464 D N -0.987 119.173 120.400 -0.399 0.000 2.133 464 D HA -0.201 4.436 4.640 -0.004 0.000 0.195 464 D C 1.909 178.205 176.300 -0.006 0.000 0.997 464 D CA 1.316 55.166 54.000 -0.250 0.000 0.840 464 D CB -0.271 40.407 40.800 -0.204 0.000 0.947 464 D HN 0.524 nan 8.370 nan 0.000 0.452 465 W N 0.802 122.016 121.300 -0.143 0.000 2.388 465 W HA 0.092 4.749 4.660 -0.004 0.000 0.294 465 W C 2.341 178.786 176.519 -0.124 0.000 1.212 465 W CA -0.098 57.180 57.345 -0.111 0.000 1.271 465 W CB -1.009 28.389 29.460 -0.103 0.000 1.126 465 W HN 0.032 nan 8.180 nan 0.000 0.535 466 I N -0.869 119.757 120.570 0.093 0.000 2.226 466 I HA -0.325 3.843 4.170 -0.004 0.000 0.245 466 I C 2.273 178.468 176.117 0.131 0.000 1.100 466 I CA 1.534 62.864 61.300 0.050 0.000 1.374 466 I CB -0.728 37.281 38.000 0.016 0.000 1.057 466 I HN 0.034 nan 8.210 nan 0.000 0.413 467 H N -0.203 118.894 119.070 0.045 0.000 2.387 467 H HA -0.224 4.330 4.556 -0.005 0.000 0.299 467 H C 2.207 177.563 175.328 0.048 0.000 1.099 467 H CA 1.318 57.389 56.048 0.038 0.000 1.315 467 H CB 0.062 29.844 29.762 0.033 0.000 1.380 467 H HN 0.423 nan 8.280 nan 0.000 0.513 468 E N 1.058 121.370 120.200 0.187 0.000 2.047 468 E HA -0.168 4.180 4.350 -0.004 0.000 0.191 468 E C 2.493 179.147 176.600 0.090 0.000 0.987 468 E CA 0.815 57.293 56.400 0.130 0.000 0.799 468 E CB -0.066 29.703 29.700 0.115 0.000 0.752 468 E HN 0.432 nan 8.360 nan 0.000 0.449 469 A N 1.733 124.516 122.820 -0.061 0.000 1.948 469 A HA -0.255 4.062 4.320 -0.004 0.000 0.220 469 A C 2.213 179.851 177.584 0.090 0.000 1.177 469 A CA 1.803 53.766 52.037 -0.123 0.000 0.636 469 A CB -0.742 18.135 19.000 -0.204 0.000 0.815 469 A HN 0.320 nan 8.150 nan 0.000 0.449 470 R N -0.438 120.113 120.500 0.085 0.000 2.139 470 R HA -0.114 4.224 4.340 -0.004 0.000 0.243 470 R C 1.510 177.861 176.300 0.085 0.000 1.145 470 R CA 1.890 58.040 56.100 0.082 0.000 0.976 470 R CB -0.299 30.049 30.300 0.080 0.000 0.866 470 R HN 0.546 nan 8.270 nan 0.000 0.449 471 L N -0.674 120.611 121.223 0.104 0.000 2.515 471 L HA 0.147 4.484 4.340 -0.004 0.000 0.223 471 L C 1.053 177.985 176.870 0.104 0.000 1.079 471 L CA 0.164 55.056 54.840 0.088 0.000 0.857 471 L CB 0.146 42.250 42.059 0.076 0.000 1.050 471 L HN 0.135 nan 8.230 nan 0.000 0.476 472 N N -2.123 116.692 118.700 0.193 0.000 2.145 472 N HA 0.112 4.849 4.740 -0.004 0.000 0.219 472 N C -0.227 175.297 175.510 0.023 0.000 1.266 472 N CA 0.096 53.233 53.050 0.145 0.000 0.902 472 N CB 0.785 39.387 38.487 0.192 0.000 1.078 472 N HN 0.238 nan 8.380 nan 0.000 0.513 473 H N -1.069 118.010 119.070 0.015 0.000 2.771 473 H HA 0.276 4.830 4.556 -0.004 0.000 0.367 473 H C 1.051 176.388 175.328 0.015 0.000 1.172 473 H CA -1.075 54.980 56.048 0.012 0.000 1.186 473 H CB 1.310 31.077 29.762 0.008 0.000 1.790 473 H HN 0.050 nan 8.280 nan 0.000 0.556 474 C N -0.625 118.745 119.300 0.116 0.000 2.618 474 C HA 0.702 5.159 4.460 -0.004 0.000 0.264 474 C C 0.987 176.020 174.990 0.072 0.000 1.334 474 C CA 0.420 59.480 59.018 0.070 0.000 1.731 474 C CB -1.183 26.582 27.740 0.042 0.000 1.852 474 C HN 0.914 nan 8.230 nan 0.000 0.566 475 G N -0.219 108.638 108.800 0.095 0.000 2.356 475 G HA2 0.525 4.482 3.960 -0.004 0.000 0.294 475 G HA3 0.525 4.482 3.960 -0.004 0.000 0.294 475 G C -1.950 172.983 174.900 0.056 0.000 1.423 475 G CA -0.703 44.436 45.100 0.064 0.000 0.806 475 G HN 0.250 nan 8.290 nan 0.000 0.527 476 I N 0.228 120.816 120.570 0.029 0.000 2.499 476 I HA 0.476 4.644 4.170 -0.004 0.000 0.288 476 I C -0.476 175.642 176.117 0.002 0.000 1.048 476 I CA -1.108 60.196 61.300 0.007 0.000 1.062 476 I CB 2.363 40.360 38.000 -0.005 0.000 1.238 476 I HN 0.251 nan 8.210 nan 0.000 0.426 477 V N 7.130 127.045 119.914 0.002 0.000 2.398 477 V HA 0.491 4.609 4.120 -0.004 0.000 0.286 477 V C -0.307 175.761 176.094 -0.043 0.000 1.026 477 V CA -0.558 61.733 62.300 -0.015 0.000 0.868 477 V CB 1.973 33.814 31.823 0.031 0.000 0.982 477 V HN 0.535 nan 8.190 nan 0.000 0.443 478 I N 4.525 125.042 120.570 -0.088 0.000 2.499 478 I HA 0.515 4.682 4.170 -0.004 0.000 0.288 478 I C -0.727 175.283 176.117 -0.177 0.000 1.048 478 I CA -0.444 60.801 61.300 -0.092 0.000 1.062 478 I CB 1.771 39.741 38.000 -0.050 0.000 1.238 478 I HN 0.601 nan 8.210 nan 0.000 0.426 479 N N 9.193 127.801 118.700 -0.154 0.000 2.699 479 N HA 0.420 5.157 4.740 -0.004 0.000 0.232 479 N C -2.269 173.202 175.510 -0.064 0.000 1.027 479 N CA -2.387 50.548 53.050 -0.192 0.000 0.920 479 N CB 1.405 39.817 38.487 -0.125 0.000 1.148 479 N HN 0.336 nan 8.380 nan 0.000 0.509 480 P HA 0.115 nan 4.420 nan 0.000 0.241 480 P C 0.530 177.839 177.300 0.015 0.000 1.191 480 P CA 0.477 63.595 63.100 0.030 0.000 0.771 480 P CB 0.200 31.931 31.700 0.051 0.000 0.929 481 A N 0.710 123.543 122.820 0.022 0.000 5.483 481 A HA -0.316 4.001 4.320 -0.004 0.000 0.309 481 A C 2.057 179.611 177.584 -0.050 0.000 1.898 481 A CA 1.858 53.903 52.037 0.013 0.000 0.716 481 A CB -2.152 16.815 19.000 -0.055 0.000 1.309 481 A HN 0.279 nan 8.150 nan 0.000 0.380 482 A N -2.358 120.398 122.820 -0.107 0.000 1.940 482 A HA -0.027 4.291 4.320 -0.004 0.000 0.219 482 A C 1.878 179.480 177.584 0.029 0.000 1.176 482 A CA 2.299 54.331 52.037 -0.008 0.000 0.631 482 A CB -0.864 18.085 19.000 -0.084 0.000 0.814 482 A HN 1.008 nan 8.150 nan 0.000 0.446 483 Y N 0.544 120.844 120.300 -0.001 0.000 2.569 483 Y HA -0.168 4.378 4.550 -0.006 0.000 0.293 483 Y C 2.751 178.632 175.900 -0.032 0.000 1.144 483 Y CA 0.289 58.386 58.100 -0.005 0.000 1.321 483 Y CB -0.159 38.290 38.460 -0.018 0.000 0.982 483 Y HN 0.325 nan 8.280 nan 0.000 0.558 484 S N -0.758 114.924 115.700 -0.030 0.000 2.383 484 S HA -0.196 4.272 4.470 -0.004 0.000 0.229 484 S C 1.328 175.852 174.600 -0.126 0.000 1.030 484 S CA 1.291 59.408 58.200 -0.139 0.000 1.002 484 S CB -0.306 62.697 63.200 -0.328 0.000 0.829 484 S HN 0.588 nan 8.310 nan 0.000 0.467 485 H N 0.472 119.676 119.070 0.223 0.000 2.544 485 H HA 0.149 4.703 4.556 -0.004 0.000 0.269 485 H C 2.209 177.782 175.328 0.408 0.000 0.970 485 H CA 1.607 57.803 56.048 0.246 0.000 1.219 485 H CB -0.277 29.638 29.762 0.256 0.000 1.421 485 H HN 0.619 nan 8.280 nan 0.000 0.555 486 T N -3.448 111.365 114.554 0.432 0.000 2.958 486 T HA 0.124 4.472 4.350 -0.004 0.000 0.256 486 T C 0.936 175.708 174.700 0.120 0.000 0.983 486 T CA -0.203 62.103 62.100 0.344 0.000 0.924 486 T CB 0.088 69.110 68.868 0.256 0.000 1.136 486 T HN 0.026 nan 8.240 nan 0.000 0.506 487 S N 1.538 117.289 115.700 0.084 0.000 2.466 487 S HA 0.443 4.911 4.470 -0.004 0.000 0.313 487 S C 1.153 175.591 174.600 -0.270 0.000 1.078 487 S CA -0.616 57.506 58.200 -0.129 0.000 1.115 487 S CB 0.321 63.447 63.200 -0.123 0.000 1.006 487 S HN 0.252 nan 8.310 nan 0.000 0.487 488 V N 5.085 124.709 119.914 -0.482 0.000 2.626 488 V HA -0.125 3.992 4.120 -0.004 0.000 0.252 488 V C 2.661 178.633 176.094 -0.204 0.000 1.067 488 V CA 2.023 64.066 62.300 -0.428 0.000 1.081 488 V CB -1.137 30.416 31.823 -0.449 0.000 0.686 488 V HN 0.876 nan 8.190 nan 0.000 0.468 489 A N 0.043 122.751 122.820 -0.187 0.000 1.902 489 A HA -0.159 4.158 4.320 -0.004 0.000 0.217 489 A C 2.199 179.720 177.584 -0.105 0.000 1.181 489 A CA 1.806 53.762 52.037 -0.135 0.000 0.623 489 A CB -0.455 18.450 19.000 -0.157 0.000 0.818 489 A HN 0.497 nan 8.150 nan 0.000 0.443 490 I N -0.921 119.581 120.570 -0.113 0.000 2.286 490 I HA -0.182 3.985 4.170 -0.004 0.000 0.245 490 I C 2.388 178.493 176.117 -0.020 0.000 1.104 490 I CA 0.900 62.160 61.300 -0.067 0.000 1.397 490 I CB -0.166 37.803 38.000 -0.051 0.000 1.072 490 I HN 0.415 nan 8.210 nan 0.000 0.417 491 L N 0.936 122.152 121.223 -0.012 0.000 1.990 491 L HA -0.284 4.053 4.340 -0.004 0.000 0.213 491 L C 1.951 178.832 176.870 0.018 0.000 1.072 491 L CA 2.105 56.960 54.840 0.024 0.000 0.755 491 L CB -0.868 41.225 42.059 0.056 0.000 0.889 491 L HN 0.184 nan 8.230 nan 0.000 0.432 492 D N -0.142 120.256 120.400 -0.003 0.000 2.123 492 D HA -0.176 4.462 4.640 -0.004 0.000 0.196 492 D C 2.194 178.521 176.300 0.044 0.000 0.992 492 D CA 1.589 55.598 54.000 0.014 0.000 0.833 492 D CB -0.258 40.542 40.800 -0.000 0.000 0.954 492 D HN 0.543 nan 8.370 nan 0.000 0.455 493 A N 0.568 123.418 122.820 0.052 0.000 1.877 493 A HA -0.133 4.184 4.320 -0.004 0.000 0.216 493 A C 2.402 180.044 177.584 0.096 0.000 1.186 493 A CA 0.982 53.088 52.037 0.116 0.000 0.620 493 A CB -0.812 18.211 19.000 0.038 0.000 0.822 493 A HN 0.234 nan 8.150 nan 0.000 0.443 494 L N -0.203 121.052 121.223 0.055 0.000 2.083 494 L HA -0.200 4.137 4.340 -0.004 0.000 0.209 494 L C 2.099 178.997 176.870 0.046 0.000 1.083 494 L CA 1.126 55.994 54.840 0.048 0.000 0.752 494 L CB -0.669 41.410 42.059 0.035 0.000 0.899 494 L HN 0.341 nan 8.230 nan 0.000 0.433 495 N N -0.365 118.361 118.700 0.043 0.000 2.381 495 N HA -0.134 4.604 4.740 -0.004 0.000 0.182 495 N C 1.929 177.457 175.510 0.031 0.000 1.025 495 N CA 1.765 54.836 53.050 0.036 0.000 0.888 495 N CB -0.333 38.174 38.487 0.033 0.000 0.965 495 N HN 0.464 nan 8.380 nan 0.000 0.438 496 T N -2.880 111.697 114.554 0.037 0.000 3.072 496 T HA -0.006 4.342 4.350 -0.004 0.000 0.266 496 T C 1.293 176.006 174.700 0.021 0.000 1.127 496 T CA 0.256 62.367 62.100 0.019 0.000 1.107 496 T CB -0.646 68.221 68.868 -0.002 0.000 0.910 496 T HN 0.073 nan 8.240 nan 0.000 0.513 497 C N 3.618 122.940 119.300 0.037 0.000 3.057 497 C HA 0.264 4.721 4.460 -0.004 0.000 0.563 497 C C 0.455 175.462 174.990 0.028 0.000 1.129 497 C CA -1.553 57.487 59.018 0.037 0.000 1.284 497 C CB -2.220 25.547 27.740 0.045 0.000 1.532 497 C HN 0.496 nan 8.230 nan 0.000 0.631 498 D N 0.991 121.404 120.400 0.021 0.000 2.450 498 D HA 0.245 4.883 4.640 -0.004 0.000 0.247 498 D C 1.256 177.568 176.300 0.019 0.000 1.162 498 D CA 1.630 55.641 54.000 0.018 0.000 0.879 498 D CB 0.874 41.682 40.800 0.012 0.000 1.163 498 D HN 0.764 nan 8.370 nan 0.000 0.472 499 G N 2.019 110.830 108.800 0.019 0.000 2.205 499 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.261 499 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.261 499 G C 0.221 175.134 174.900 0.022 0.000 0.980 499 G CA -0.065 45.046 45.100 0.018 0.000 0.632 499 G HN 0.462 nan 8.290 nan 0.000 0.533 500 L N 2.982 124.220 121.223 0.026 0.000 2.305 500 L HA 0.626 4.963 4.340 -0.004 0.000 0.281 500 L C -1.657 175.229 176.870 0.026 0.000 1.085 500 L CA -2.366 52.492 54.840 0.030 0.000 0.813 500 L CB 0.600 42.682 42.059 0.037 0.000 1.157 500 L HN -0.023 nan 8.230 nan 0.000 0.436 501 P HA 0.167 nan 4.420 nan 0.000 0.271 501 P C -1.321 175.990 177.300 0.018 0.000 1.216 501 P CA -0.094 63.018 63.100 0.019 0.000 0.771 501 P CB 1.061 32.771 31.700 0.017 0.000 0.864 502 V N 4.121 124.042 119.914 0.012 0.000 2.577 502 V HA 0.317 4.435 4.120 -0.004 0.000 0.303 502 V C -0.026 176.067 176.094 -0.003 0.000 1.042 502 V CA -0.692 61.612 62.300 0.006 0.000 0.872 502 V CB 2.388 34.216 31.823 0.009 0.000 0.998 502 V HN 0.251 nan 8.190 nan 0.000 0.423 503 V N 3.677 123.583 119.914 -0.014 0.000 2.487 503 V HA 0.463 4.581 4.120 -0.004 0.000 0.298 503 V C -0.115 175.939 176.094 -0.068 0.000 1.028 503 V CA -0.628 61.655 62.300 -0.028 0.000 0.860 503 V CB 1.910 33.723 31.823 -0.017 0.000 0.991 503 V HN 0.952 nan 8.190 nan 0.000 0.427 504 E N 3.429 123.579 120.200 -0.083 0.000 2.197 504 E HA 0.610 4.957 4.350 -0.004 0.000 0.281 504 E C -1.542 174.904 176.600 -0.258 0.000 0.995 504 E CA -0.378 55.923 56.400 -0.164 0.000 0.808 504 E CB 1.802 31.437 29.700 -0.109 0.000 1.093 504 E HN 0.491 nan 8.360 nan 0.000 0.394 505 V N 5.235 124.893 119.914 -0.426 0.000 2.604 505 V HA 0.322 4.440 4.120 -0.004 0.000 0.305 505 V C -0.682 174.991 176.094 -0.703 0.000 1.043 505 V CA -0.819 61.188 62.300 -0.488 0.000 0.888 505 V CB 1.742 33.181 31.823 -0.639 0.000 0.995 505 V HN 0.692 nan 8.190 nan 0.000 0.429 506 H N 4.361 123.369 119.070 -0.103 0.000 2.529 506 H HA 0.498 5.053 4.556 -0.003 0.000 0.348 506 H C 0.743 176.070 175.328 -0.001 0.000 1.079 506 H CA -0.565 55.462 56.048 -0.035 0.000 1.198 506 H CB 2.530 32.287 29.762 -0.007 0.000 1.521 506 H HN 0.490 nan 8.280 nan 0.000 0.514 507 I N 1.203 121.887 120.570 0.190 0.000 2.202 507 I HA -0.189 3.978 4.170 -0.004 0.000 0.242 507 I C 1.310 177.492 176.117 0.108 0.000 1.091 507 I CA 1.004 62.417 61.300 0.189 0.000 1.368 507 I CB 0.071 38.274 38.000 0.339 0.000 1.058 507 I HN 0.423 nan 8.210 nan 0.000 0.410 508 S N 1.118 116.861 115.700 0.071 0.000 2.617 508 S HA 0.107 4.575 4.470 -0.004 0.000 0.269 508 S C 0.133 174.720 174.600 -0.022 0.000 1.292 508 S CA -0.712 57.439 58.200 -0.083 0.000 1.010 508 S CB 1.105 64.150 63.200 -0.259 0.000 0.944 508 S HN 0.239 nan 8.310 nan 0.000 0.536 509 N N 1.671 120.340 118.700 -0.051 0.000 2.482 509 N HA 0.103 4.840 4.740 -0.004 0.000 0.242 509 N C 1.125 176.562 175.510 -0.123 0.000 1.100 509 N CA -0.770 52.264 53.050 -0.027 0.000 0.946 509 N CB -0.326 38.164 38.487 0.004 0.000 1.227 509 N HN 0.787 nan 8.380 nan 0.000 0.508 510 I N 0.387 120.811 120.570 -0.244 0.000 2.530 510 I HA -0.181 3.986 4.170 -0.004 0.000 0.257 510 I C 0.966 176.834 176.117 -0.415 0.000 1.179 510 I CA 1.093 62.186 61.300 -0.344 0.000 1.440 510 I CB -0.328 37.390 38.000 -0.470 0.000 1.087 510 I HN 0.369 nan 8.210 nan 0.000 0.440 511 H N 1.363 120.287 119.070 -0.245 0.000 2.559 511 H HA 0.041 4.593 4.556 -0.007 0.000 0.273 511 H C 1.242 176.299 175.328 -0.453 0.000 1.000 511 H CA 0.899 56.648 56.048 -0.500 0.000 1.195 511 H CB 0.004 29.576 29.762 -0.318 0.000 1.368 511 H HN 0.659 nan 8.280 nan 0.000 0.592 512 Q N 0.114 119.823 119.800 -0.152 0.000 2.247 512 Q HA 0.153 4.490 4.340 -0.004 0.000 0.211 512 Q C 0.660 176.638 176.000 -0.038 0.000 0.861 512 Q CA -0.115 55.643 55.803 -0.075 0.000 0.949 512 Q CB 1.058 29.763 28.738 -0.056 0.000 1.115 512 Q HN 0.328 nan 8.270 nan 0.000 0.507 513 R N 0.320 120.801 120.500 -0.032 0.000 2.748 513 R HA 0.304 4.641 4.340 -0.004 0.000 0.220 513 R C -0.291 175.987 176.300 -0.037 0.000 1.404 513 R CA -0.861 55.204 56.100 -0.057 0.000 1.039 513 R CB 0.374 30.591 30.300 -0.138 0.000 1.904 513 R HN -0.019 nan 8.270 nan 0.000 0.529 514 E N 1.605 121.652 120.200 -0.256 0.000 2.437 514 E HA -0.034 4.314 4.350 -0.004 0.000 0.263 514 E C -1.830 174.379 176.600 -0.651 0.000 1.030 514 E CA -0.749 55.405 56.400 -0.409 0.000 0.934 514 E CB 0.162 29.488 29.700 -0.622 0.000 0.943 514 E HN 0.247 nan 8.360 nan 0.000 0.444 515 P HA -0.207 nan 4.420 nan 0.000 0.216 515 P C 0.877 177.783 177.300 -0.657 0.000 1.150 515 P CA 1.202 63.733 63.100 -0.948 0.000 0.843 515 P CB -0.049 31.405 31.700 -0.411 0.000 0.787 516 F N -0.580 119.173 119.950 -0.328 0.000 2.365 516 F HA -0.010 4.511 4.527 -0.010 0.000 0.300 516 F C 1.682 177.268 175.800 -0.356 0.000 1.090 516 F CA 0.770 58.628 58.000 -0.236 0.000 1.408 516 F CB -1.229 37.681 39.000 -0.151 0.000 1.060 516 F HN -0.228 nan 8.300 nan 0.000 0.534 517 R N -0.140 119.800 120.500 -0.934 0.000 2.299 517 R HA 0.039 4.376 4.340 -0.004 0.000 0.197 517 R C 1.543 177.646 176.300 -0.328 0.000 0.971 517 R CA 0.743 56.277 56.100 -0.944 0.000 1.030 517 R CB -0.746 29.084 30.300 -0.784 0.000 0.932 517 R HN 0.565 nan 8.270 nan 0.000 0.477 518 H N -0.990 117.900 119.070 -0.300 0.000 2.457 518 H HA -0.042 4.512 4.556 -0.004 0.000 0.294 518 H C 0.708 176.021 175.328 -0.026 0.000 1.064 518 H CA 0.347 56.295 56.048 -0.167 0.000 1.330 518 H CB 0.174 29.913 29.762 -0.038 0.000 1.395 518 H HN 0.157 nan 8.280 nan 0.000 0.541 519 H N 0.548 119.667 119.070 0.082 0.000 2.472 519 H HA 0.324 4.884 4.556 0.006 0.000 0.338 519 H C -1.021 174.374 175.328 0.111 0.000 1.133 519 H CA -0.362 55.720 56.048 0.057 0.000 1.216 519 H CB 2.033 31.780 29.762 -0.026 0.000 1.497 519 H HN 0.035 nan 8.280 nan 0.000 0.500 520 S N 4.199 119.481 115.700 -0.697 0.000 2.594 520 S HA 0.211 4.679 4.470 -0.004 0.000 0.296 520 S C 0.008 174.192 174.600 -0.694 0.000 1.124 520 S CA -0.644 57.247 58.200 -0.515 0.000 1.011 520 S CB 0.682 63.803 63.200 -0.131 0.000 1.016 520 S HN 0.631 nan 8.310 nan 0.000 0.485 521 Y N 3.179 123.276 120.300 -0.339 0.000 2.242 521 Y HA -0.082 4.466 4.550 -0.003 0.000 0.291 521 Y C 2.416 178.286 175.900 -0.051 0.000 1.137 521 Y CA 1.370 59.407 58.100 -0.104 0.000 1.181 521 Y CB -0.168 38.301 38.460 0.016 0.000 0.989 521 Y HN 0.597 nan 8.280 nan 0.000 0.527 522 V N -1.023 118.958 119.914 0.111 0.000 2.469 522 V HA -0.300 3.818 4.120 -0.004 0.000 0.251 522 V C 2.019 178.140 176.094 0.046 0.000 1.064 522 V CA 2.117 64.459 62.300 0.070 0.000 1.066 522 V CB -0.724 31.127 31.823 0.046 0.000 0.667 522 V HN 0.338 nan 8.190 nan 0.000 0.461 523 S N -0.516 115.198 115.700 0.024 0.000 2.507 523 S HA -0.163 4.304 4.470 -0.004 0.000 0.235 523 S C 1.806 176.429 174.600 0.039 0.000 0.988 523 S CA 0.777 58.995 58.200 0.031 0.000 0.944 523 S CB -0.243 62.975 63.200 0.031 0.000 0.762 523 S HN 0.716 nan 8.310 nan 0.000 0.526 524 Q N 0.273 120.105 119.800 0.054 0.000 2.369 524 Q HA 0.041 4.379 4.340 -0.004 0.000 0.206 524 Q C 2.120 178.157 176.000 0.063 0.000 0.963 524 Q CA 0.753 56.599 55.803 0.072 0.000 0.894 524 Q CB 0.015 28.822 28.738 0.115 0.000 0.965 524 Q HN 0.246 nan 8.270 nan 0.000 0.475 525 R N 0.627 121.160 120.500 0.055 0.000 2.276 525 R HA 0.239 4.577 4.340 -0.004 0.000 0.195 525 R C -0.062 176.257 176.300 0.032 0.000 0.908 525 R CA 0.644 56.770 56.100 0.044 0.000 1.083 525 R CB -0.103 30.224 30.300 0.045 0.000 1.182 525 R HN 0.048 nan 8.270 nan 0.000 0.608 526 A N 1.751 124.587 122.820 0.027 0.000 2.565 526 A HA 0.019 4.336 4.320 -0.004 0.000 0.237 526 A C 0.232 177.826 177.584 0.016 0.000 1.053 526 A CA 0.510 52.556 52.037 0.015 0.000 0.755 526 A CB 0.047 19.051 19.000 0.006 0.000 0.980 526 A HN 0.509 nan 8.150 nan 0.000 0.506 527 D N 2.106 122.513 120.400 0.012 0.000 2.097 527 D HA -0.019 4.618 4.640 -0.004 0.000 0.197 527 D C 1.063 177.368 176.300 0.008 0.000 0.984 527 D CA 1.929 55.935 54.000 0.011 0.000 0.826 527 D CB 0.060 40.865 40.800 0.008 0.000 0.973 527 D HN 0.672 nan 8.370 nan 0.000 0.460 528 G N -0.182 108.620 108.800 0.005 0.000 2.481 528 G HA2 0.509 4.466 3.960 -0.004 0.000 0.315 528 G HA3 0.509 4.466 3.960 -0.004 0.000 0.315 528 G C -1.150 173.753 174.900 0.006 0.000 1.231 528 G CA -0.345 44.758 45.100 0.005 0.000 0.968 528 G HN -0.031 nan 8.290 nan 0.000 0.482 529 V N 1.109 121.035 119.914 0.018 0.000 2.525 529 V HA 0.474 4.592 4.120 -0.004 0.000 0.299 529 V C -0.523 175.602 176.094 0.051 0.000 1.034 529 V CA -0.681 61.638 62.300 0.032 0.000 0.863 529 V CB 1.645 33.509 31.823 0.069 0.000 0.999 529 V HN 0.582 nan 8.190 nan 0.000 0.423 530 V N 3.753 123.691 119.914 0.039 0.000 2.448 530 V HA 0.910 5.027 4.120 -0.004 0.000 0.295 530 V C 0.187 176.341 176.094 0.099 0.000 1.025 530 V CA -0.335 62.013 62.300 0.080 0.000 0.859 530 V CB 1.723 33.607 31.823 0.102 0.000 0.988 530 V HN 1.030 nan 8.190 nan 0.000 0.431 531 A N 3.099 126.006 122.820 0.145 0.000 2.393 531 A HA 0.784 5.101 4.320 -0.004 0.000 0.306 531 A C 0.733 178.394 177.584 0.129 0.000 1.050 531 A CA 0.003 52.144 52.037 0.174 0.000 0.724 531 A CB 1.558 20.687 19.000 0.216 0.000 1.248 531 A HN 2.027 nan 8.150 nan 0.000 0.424 532 G N -0.029 108.833 108.800 0.103 0.000 2.143 532 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.248 532 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.248 532 G C 0.622 175.566 174.900 0.074 0.000 0.991 532 G CA 0.448 45.588 45.100 0.066 0.000 0.689 532 G HN 1.262 nan 8.290 nan 0.000 0.522 533 C N 1.184 120.542 119.300 0.096 0.000 2.525 533 C HA 0.619 5.076 4.460 -0.004 0.000 0.313 533 C C 1.991 177.004 174.990 0.039 0.000 1.311 533 C CA 0.288 59.368 59.018 0.103 0.000 1.725 533 C CB -1.475 26.392 27.740 0.213 0.000 1.926 533 C HN 1.949 nan 8.230 nan 0.000 0.595 534 G N 1.321 110.152 108.800 0.051 0.000 2.645 534 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.246 534 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.246 534 G C 0.702 175.660 174.900 0.098 0.000 1.322 534 G CA 0.366 45.503 45.100 0.062 0.000 0.898 534 G HN 0.966 nan 8.290 nan 0.000 0.573 535 V N -2.062 117.922 119.914 0.116 0.000 2.970 535 V HA 0.017 4.134 4.120 -0.004 0.000 0.260 535 V C 2.424 178.584 176.094 0.109 0.000 1.100 535 V CA 2.810 65.229 62.300 0.198 0.000 1.122 535 V CB -0.469 31.406 31.823 0.087 0.000 0.721 535 V HN 0.848 nan 8.190 nan 0.000 0.483 536 Q N 1.309 121.068 119.800 -0.068 0.000 2.291 536 Q HA -0.081 4.257 4.340 -0.004 0.000 0.206 536 Q C 2.121 177.778 176.000 -0.572 0.000 0.976 536 Q CA 1.562 57.177 55.803 -0.313 0.000 0.875 536 Q CB -0.509 28.003 28.738 -0.377 0.000 0.927 536 Q HN 0.745 nan 8.270 nan 0.000 0.450 537 G N -0.504 108.125 108.800 -0.286 0.000 2.448 537 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.219 537 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.219 537 G C 0.731 175.565 174.900 -0.109 0.000 1.127 537 G CA 0.596 45.582 45.100 -0.191 0.000 0.766 537 G HN 0.405 nan 8.290 nan 0.000 0.552 538 Y N 0.207 120.449 120.300 -0.098 0.000 2.242 538 Y HA -0.040 4.508 4.550 -0.003 0.000 0.291 538 Y C 2.939 178.823 175.900 -0.026 0.000 1.137 538 Y CA 0.675 58.762 58.100 -0.023 0.000 1.181 538 Y CB -0.242 38.233 38.460 0.024 0.000 0.989 538 Y HN 0.060 nan 8.280 nan 0.000 0.527 539 V N -0.444 119.500 119.914 0.049 0.000 2.358 539 V HA -0.302 3.816 4.120 -0.004 0.000 0.246 539 V C 2.024 178.186 176.094 0.114 0.000 1.047 539 V CA 1.749 64.060 62.300 0.019 0.000 1.035 539 V CB -0.796 30.971 31.823 -0.092 0.000 0.658 539 V HN 0.399 nan 8.190 nan 0.000 0.452 540 F N 0.768 120.752 119.950 0.056 0.000 2.134 540 F HA -0.113 4.411 4.527 -0.005 0.000 0.299 540 F C 2.524 178.320 175.800 -0.005 0.000 1.097 540 F CA 0.893 58.902 58.000 0.016 0.000 1.264 540 F CB -0.912 38.094 39.000 0.010 0.000 1.001 540 F HN 0.291 nan 8.300 nan 0.000 0.479 541 G N 0.442 109.346 108.800 0.173 0.000 2.491 541 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.218 541 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.218 541 G C 1.681 176.622 174.900 0.067 0.000 1.180 541 G CA 1.267 46.415 45.100 0.080 0.000 0.774 541 G HN 0.215 nan 8.290 nan 0.000 0.562 542 V N 0.738 120.702 119.914 0.083 0.000 2.343 542 V HA -0.188 3.929 4.120 -0.004 0.000 0.247 542 V C 2.690 178.762 176.094 -0.037 0.000 1.051 542 V CA 2.301 64.632 62.300 0.050 0.000 1.036 542 V CB -0.542 31.333 31.823 0.088 0.000 0.654 542 V HN 0.486 nan 8.190 nan 0.000 0.451 543 E N -0.303 119.875 120.200 -0.037 0.000 2.110 543 E HA -0.272 4.076 4.350 -0.004 0.000 0.193 543 E C 2.405 178.930 176.600 -0.124 0.000 0.988 543 E CA 1.272 57.565 56.400 -0.178 0.000 0.804 543 E CB -0.142 29.552 29.700 -0.011 0.000 0.745 543 E HN 0.317 nan 8.360 nan 0.000 0.458 544 R N 0.967 121.448 120.500 -0.031 0.000 2.073 544 R HA -0.081 4.257 4.340 -0.004 0.000 0.229 544 R C 2.041 178.323 176.300 -0.030 0.000 1.120 544 R CA 1.045 57.129 56.100 -0.027 0.000 0.967 544 R CB -0.373 29.926 30.300 -0.000 0.000 0.862 544 R HN 0.104 nan 8.270 nan 0.000 0.436 545 I N 0.836 121.395 120.570 -0.019 0.000 2.226 545 I HA -0.181 3.986 4.170 -0.004 0.000 0.245 545 I C 2.183 178.287 176.117 -0.021 0.000 1.100 545 I CA 1.607 62.903 61.300 -0.008 0.000 1.374 545 I CB -1.523 36.483 38.000 0.012 0.000 1.057 545 I HN 0.264 nan 8.210 nan 0.000 0.413 546 A N 0.876 123.660 122.820 -0.060 0.000 1.933 546 A HA -0.113 4.204 4.320 -0.004 0.000 0.218 546 A C 2.578 180.138 177.584 -0.040 0.000 1.175 546 A CA 1.931 53.930 52.037 -0.062 0.000 0.628 546 A CB -0.693 18.200 19.000 -0.179 0.000 0.814 546 A HN 0.420 nan 8.150 nan 0.000 0.444 547 A N -0.483 122.303 122.820 -0.058 0.000 1.898 547 A HA 0.017 4.334 4.320 -0.004 0.000 0.216 547 A C 2.120 179.698 177.584 -0.009 0.000 1.181 547 A CA 1.484 53.504 52.037 -0.027 0.000 0.620 547 A CB -0.459 18.521 19.000 -0.034 0.000 0.819 547 A HN 0.467 nan 8.150 nan 0.000 0.442 548 L N -1.568 119.649 121.223 -0.009 0.000 2.307 548 L HA 0.051 4.388 4.340 -0.004 0.000 0.211 548 L C 2.594 179.468 176.870 0.007 0.000 1.099 548 L CA 0.770 55.610 54.840 -0.000 0.000 0.816 548 L CB -0.170 41.890 42.059 0.001 0.000 0.952 548 L HN 0.402 nan 8.230 nan 0.000 0.455 549 A N -0.272 122.553 122.820 0.008 0.000 2.308 549 A HA 0.370 4.688 4.320 -0.004 0.000 0.217 549 A C 1.118 178.712 177.584 0.017 0.000 1.216 549 A CA 0.436 52.482 52.037 0.015 0.000 0.864 549 A CB -0.307 18.705 19.000 0.020 0.000 0.902 549 A HN 0.303 nan 8.150 nan 0.000 0.499 550 G N 0.000 108.810 108.800 0.017 0.000 5.446 550 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 550 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 550 G CA 0.000 45.112 45.100 0.021 0.000 0.502 550 G HN 0.000 nan 8.290 nan 0.000 0.925