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 3mgl_1_A DATA FIRST_RESID 423 DATA SEQUENCE NAEXSYELAQ HGRSTLPREL AVYALEGPFF FAAAETFERV XGSIQETPQI DATA SEQUENCE LILRLKWVPF XDITGIQTLE EXIQSFHKRG IKVLISGANS RVSQKLVKAG DATA SEQUENCE IVKLVGEQNV YPVFEGALSA ALTEIEAQ 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 423 N HA 0.000 nan 4.740 nan 0.000 0.220 423 N C 0.000 175.573 175.510 0.105 0.000 1.280 423 N CA 0.000 53.103 53.050 0.089 0.000 0.885 423 N CB 0.000 38.553 38.487 0.109 0.000 1.341 424 A N 0.258 123.136 122.820 0.096 0.000 1.968 424 A HA 0.091 4.411 4.320 0.000 0.000 0.217 424 A C 1.225 178.888 177.584 0.133 0.000 1.169 424 A CA 1.448 53.543 52.037 0.097 0.000 0.638 424 A CB -0.451 18.589 19.000 0.066 0.000 0.812 424 A HN 0.935 nan 8.150 nan 0.000 0.446 428 Y N 2.921 123.237 120.300 0.026 0.000 2.200 428 Y HA 0.200 4.750 4.550 0.000 0.000 0.290 428 Y C 2.240 178.152 175.900 0.020 0.000 1.137 428 Y CA 2.406 60.516 58.100 0.017 0.000 1.163 428 Y CB -0.132 38.335 38.460 0.011 0.000 0.988 428 Y HN 0.258 nan 8.280 nan 0.000 0.518 429 E N 0.418 120.625 120.200 0.010 0.000 2.106 429 E HA -0.164 4.186 4.350 0.000 0.000 0.192 429 E C 2.352 178.949 176.600 -0.004 0.000 0.984 429 E CA 1.216 57.590 56.400 -0.043 0.000 0.806 429 E CB -0.521 29.162 29.700 -0.029 0.000 0.750 429 E HN 0.540 nan 8.360 nan 0.000 0.458 430 L N 0.407 121.620 121.223 -0.018 0.000 2.012 430 L HA -0.217 4.123 4.340 0.000 0.000 0.210 430 L C 2.537 179.397 176.870 -0.016 0.000 1.073 430 L CA 1.432 56.268 54.840 -0.006 0.000 0.748 430 L CB -0.572 41.486 42.059 -0.002 0.000 0.891 430 L HN 0.071 nan 8.230 nan 0.000 0.431 431 A N -0.926 121.850 122.820 -0.073 0.000 1.902 431 A HA -0.231 4.089 4.320 0.000 0.000 0.217 431 A C 2.229 179.712 177.584 -0.169 0.000 1.181 431 A CA 1.336 53.310 52.037 -0.106 0.000 0.623 431 A CB -0.444 18.491 19.000 -0.109 0.000 0.818 431 A HN 0.404 nan 8.150 nan 0.000 0.443 432 Q N -0.282 119.343 119.800 -0.292 0.000 2.181 432 Q HA -0.168 4.173 4.340 0.000 0.000 0.205 432 Q C 1.207 177.010 176.000 -0.328 0.000 0.980 432 Q CA 1.414 57.006 55.803 -0.352 0.000 0.862 432 Q CB -0.460 28.005 28.738 -0.456 0.000 0.905 432 Q HN 0.836 nan 8.270 nan 0.000 0.429 433 H N -1.528 117.456 119.070 -0.144 0.000 2.529 433 H HA 0.215 4.771 4.556 0.000 0.000 0.277 433 H C 0.862 176.145 175.328 -0.075 0.000 1.004 433 H CA 0.575 56.565 56.048 -0.098 0.000 1.167 433 H CB 0.722 30.430 29.762 -0.091 0.000 1.445 433 H HN 0.399 nan 8.280 nan 0.000 0.554 434 G N 1.675 110.471 108.800 -0.007 0.000 2.143 434 G HA2 -0.285 3.675 3.960 0.000 0.000 0.249 434 G HA3 -0.285 3.675 3.960 0.000 0.000 0.249 434 G C 0.236 175.136 174.900 -0.001 0.000 0.981 434 G CA -0.050 45.042 45.100 -0.014 0.000 0.665 434 G HN 0.332 nan 8.290 nan 0.000 0.528 435 R N -0.410 120.094 120.500 0.007 0.000 2.787 435 R HA 0.694 5.034 4.340 0.000 0.000 0.271 435 R C 1.346 177.646 176.300 0.000 0.000 0.993 435 R CA -0.125 55.978 56.100 0.004 0.000 0.993 435 R CB 1.428 31.731 30.300 0.004 0.000 1.155 435 R HN 0.316 nan 8.270 nan 0.000 0.486 436 S N -1.646 114.056 115.700 0.003 0.000 2.524 436 S HA 0.030 4.500 4.470 0.000 0.000 0.222 436 S C 0.695 175.301 174.600 0.011 0.000 1.040 436 S CA -0.043 58.162 58.200 0.007 0.000 0.915 436 S CB 0.348 63.553 63.200 0.007 0.000 0.831 436 S HN 0.696 nan 8.310 nan 0.000 0.492 437 T N 0.002 114.561 114.554 0.008 0.000 2.924 437 T HA 0.677 5.027 4.350 0.000 0.000 0.291 437 T C -0.347 174.357 174.700 0.006 0.000 1.045 437 T CA -0.957 61.149 62.100 0.011 0.000 1.015 437 T CB 1.042 69.916 68.868 0.009 0.000 1.103 437 T HN 0.206 nan 8.240 nan 0.000 0.496 438 L N 3.244 124.475 121.223 0.012 0.000 2.499 438 L HA 0.280 4.620 4.340 0.000 0.000 0.273 438 L C -1.582 175.287 176.870 -0.001 0.000 1.195 438 L CA -1.601 53.243 54.840 0.007 0.000 0.882 438 L CB 0.423 42.497 42.059 0.024 0.000 1.133 438 L HN 0.584 nan 8.230 nan 0.000 0.483 439 P HA 0.068 nan 4.420 nan 0.000 0.274 439 P C 0.175 177.471 177.300 -0.007 0.000 1.231 439 P CA -0.492 62.600 63.100 -0.014 0.000 0.790 439 P CB 0.750 32.434 31.700 -0.027 0.000 0.951 440 R N 1.256 121.753 120.500 -0.005 0.000 2.154 440 R HA -0.215 4.125 4.340 0.000 0.000 0.248 440 R C 1.460 177.757 176.300 -0.004 0.000 1.155 440 R CA 1.922 58.020 56.100 -0.003 0.000 0.979 440 R CB -0.224 30.074 30.300 -0.004 0.000 0.869 440 R HN 0.485 nan 8.270 nan 0.000 0.452 441 E N -0.447 119.748 120.200 -0.009 0.000 2.418 441 E HA -0.035 4.315 4.350 0.000 0.000 0.197 441 E C -0.448 176.148 176.600 -0.006 0.000 1.026 441 E CA 0.327 56.721 56.400 -0.009 0.000 0.862 441 E CB 0.187 29.880 29.700 -0.012 0.000 0.799 441 E HN 0.103 nan 8.360 nan 0.000 0.518 442 L N 0.067 121.288 121.223 -0.004 0.000 2.341 442 L HA 0.658 4.998 4.340 0.000 0.000 0.278 442 L C -1.100 175.786 176.870 0.027 0.000 1.005 442 L CA -0.795 54.048 54.840 0.005 0.000 0.818 442 L CB 1.512 43.562 42.059 -0.014 0.000 1.259 442 L HN -0.106 nan 8.230 nan 0.000 0.418 443 A N 4.349 127.196 122.820 0.044 0.000 2.380 443 A HA 0.901 5.221 4.320 0.000 0.000 0.315 443 A C -1.530 176.112 177.584 0.096 0.000 1.101 443 A CA -0.585 51.496 52.037 0.074 0.000 0.771 443 A CB 1.890 20.941 19.000 0.085 0.000 1.287 443 A HN 0.513 nan 8.150 nan 0.000 0.436 444 V N 1.462 121.436 119.914 0.101 0.000 2.638 444 V HA 0.527 4.647 4.120 0.000 0.000 0.306 444 V C -1.405 174.706 176.094 0.030 0.000 1.052 444 V CA -0.410 61.944 62.300 0.091 0.000 0.885 444 V CB 1.467 33.358 31.823 0.114 0.000 0.999 444 V HN 0.856 nan 8.190 nan 0.000 0.424 445 Y N 3.265 123.444 120.300 -0.201 0.000 2.457 445 Y HA 0.795 5.345 4.550 0.000 0.000 0.343 445 Y C -0.253 175.492 175.900 -0.258 0.000 0.994 445 Y CA -0.760 57.110 58.100 -0.383 0.000 1.031 445 Y CB 2.003 39.976 38.460 -0.811 0.000 1.246 445 Y HN 0.773 nan 8.280 nan 0.000 0.449 446 A N 6.667 128.916 122.820 -0.952 0.000 2.303 446 A HA 0.648 4.968 4.320 0.000 0.000 0.320 446 A C -1.494 175.569 177.584 -0.868 0.000 1.192 446 A CA -0.814 50.837 52.037 -0.644 0.000 0.821 446 A CB 0.537 19.322 19.000 -0.357 0.000 1.188 446 A HN 0.789 nan 8.150 nan 0.000 0.492 447 L N 2.247 123.166 121.223 -0.506 0.000 2.361 447 L HA 0.269 4.610 4.340 0.000 0.000 0.278 447 L C 0.138 176.881 176.870 -0.211 0.000 1.113 447 L CA 0.156 54.763 54.840 -0.390 0.000 0.849 447 L CB 0.609 42.348 42.059 -0.533 0.000 1.155 447 L HN 0.737 nan 8.230 nan 0.000 0.452 448 E N 2.641 122.727 120.200 -0.190 0.000 2.114 448 E HA 0.543 4.893 4.350 0.000 0.000 0.266 448 E C 0.229 176.769 176.600 -0.102 0.000 0.896 448 E CA -0.208 56.090 56.400 -0.171 0.000 0.750 448 E CB 1.715 31.225 29.700 -0.317 0.000 1.121 448 E HN 0.773 nan 8.360 nan 0.000 0.413 449 G N 4.507 113.261 108.800 -0.077 0.000 2.814 449 G HA2 -0.185 3.775 3.960 0.000 0.000 0.677 449 G HA3 -0.185 3.775 3.960 0.000 0.000 0.677 449 G C -2.000 172.717 174.900 -0.304 0.000 1.429 449 G CA -0.737 44.259 45.100 -0.174 0.000 0.868 449 G HN 0.474 nan 8.290 nan 0.000 0.553 450 P HA 0.113 nan 4.420 nan 0.000 0.233 450 P C 0.455 177.206 177.300 -0.915 0.000 1.167 450 P CA 0.973 63.513 63.100 -0.933 0.000 0.770 450 P CB 0.019 30.741 31.700 -1.630 0.000 0.837 451 F N 0.455 120.160 119.950 -0.408 0.000 2.550 451 F HA 0.303 4.830 4.527 0.000 0.000 0.312 451 F C 0.974 176.333 175.800 -0.736 0.000 1.256 451 F CA -1.555 55.990 58.000 -0.758 0.000 1.182 451 F CB -1.185 37.689 39.000 -0.210 0.000 1.383 451 F HN -0.206 nan 8.300 nan 0.000 0.541 452 F N -2.520 117.020 119.950 -0.684 0.000 2.804 452 F HA 0.208 4.735 4.527 0.000 0.000 0.303 452 F C 1.040 176.709 175.800 -0.219 0.000 1.154 452 F CA -0.607 57.183 58.000 -0.350 0.000 1.401 452 F CB -1.351 37.492 39.000 -0.262 0.000 1.106 452 F HN 0.004 nan 8.300 nan 0.000 0.568 453 F N 1.728 121.528 119.950 -0.250 0.000 2.069 453 F HA -0.106 4.421 4.527 0.000 0.000 0.298 453 F C 2.646 178.469 175.800 0.038 0.000 1.113 453 F CA 1.058 58.966 58.000 -0.153 0.000 1.214 453 F CB -1.488 37.407 39.000 -0.175 0.000 0.978 453 F HN 0.182 nan 8.300 nan 0.000 0.474 454 A N 0.322 123.271 122.820 0.214 0.000 1.902 454 A HA -0.035 4.285 4.320 0.000 0.000 0.217 454 A C 2.447 180.139 177.584 0.180 0.000 1.181 454 A CA 1.941 54.079 52.037 0.169 0.000 0.623 454 A CB -1.374 17.704 19.000 0.130 0.000 0.818 454 A HN 0.344 nan 8.150 nan 0.000 0.443 455 A N -0.089 122.852 122.820 0.201 0.000 1.877 455 A HA 0.143 4.463 4.320 0.000 0.000 0.216 455 A C 2.536 180.334 177.584 0.357 0.000 1.186 455 A CA 2.205 54.406 52.037 0.273 0.000 0.620 455 A CB -1.125 18.038 19.000 0.271 0.000 0.822 455 A HN 1.108 nan 8.150 nan 0.000 0.443 456 A N -0.470 122.588 122.820 0.397 0.000 1.883 456 A HA -0.245 4.075 4.320 0.000 0.000 0.217 456 A C 2.041 179.792 177.584 0.278 0.000 1.186 456 A CA 1.954 54.236 52.037 0.408 0.000 0.624 456 A CB -0.637 18.658 19.000 0.492 0.000 0.822 456 A HN 0.667 nan 8.150 nan 0.000 0.444 457 E N -0.906 119.427 120.200 0.222 0.000 2.058 457 E HA -0.175 4.175 4.350 0.000 0.000 0.194 457 E C 2.039 178.716 176.600 0.128 0.000 0.997 457 E CA 1.816 58.305 56.400 0.148 0.000 0.801 457 E CB -0.128 29.647 29.700 0.125 0.000 0.746 457 E HN 0.652 nan 8.360 nan 0.000 0.450 458 T N 0.301 114.944 114.554 0.148 0.000 2.821 458 T HA -0.136 4.214 4.350 0.000 0.000 0.267 458 T C 1.446 176.218 174.700 0.120 0.000 1.046 458 T CA 0.980 63.153 62.100 0.121 0.000 1.139 458 T CB -0.358 68.588 68.868 0.129 0.000 0.871 458 T HN 0.181 nan 8.240 nan 0.000 0.454 459 F N 1.706 121.639 119.950 -0.027 0.000 2.163 459 F HA 0.098 4.626 4.527 0.000 0.000 0.297 459 F C 2.375 178.188 175.800 0.022 0.000 1.094 459 F CA 0.872 58.788 58.000 -0.139 0.000 1.290 459 F CB -0.239 38.425 39.000 -0.560 0.000 1.017 459 F HN 0.103 nan 8.300 nan 0.000 0.483 460 E N -0.005 120.289 120.200 0.156 0.000 2.097 460 E HA -0.298 4.052 4.350 0.000 0.000 0.196 460 E C 2.509 179.116 176.600 0.011 0.000 1.000 460 E CA 1.418 57.892 56.400 0.124 0.000 0.804 460 E CB -0.172 29.559 29.700 0.052 0.000 0.740 460 E HN 0.308 nan 8.360 nan 0.000 0.454 461 R N 0.235 120.732 120.500 -0.004 0.000 2.073 461 R HA -0.076 4.264 4.340 0.000 0.000 0.234 461 R C 1.044 177.301 176.300 -0.072 0.000 1.134 461 R CA 0.771 56.858 56.100 -0.022 0.000 0.952 461 R CB -0.210 30.091 30.300 0.003 0.000 0.850 461 R HN 0.019 nan 8.270 nan 0.000 0.433 465 S N 0.472 116.137 115.700 -0.058 0.000 2.460 465 S HA 0.293 4.763 4.470 0.000 0.000 0.226 465 S C 1.452 176.024 174.600 -0.046 0.000 1.057 465 S CA 0.368 58.541 58.200 -0.045 0.000 0.948 465 S CB -0.408 62.767 63.200 -0.042 0.000 0.822 465 S HN 0.705 nan 8.310 nan 0.000 0.512 466 I N 1.360 121.891 120.570 -0.066 0.000 2.813 466 I HA 0.290 4.460 4.170 0.000 0.000 0.287 466 I C 1.436 177.526 176.117 -0.045 0.000 1.196 466 I CA -0.209 61.056 61.300 -0.058 0.000 1.421 466 I CB 0.581 38.533 38.000 -0.079 0.000 1.365 466 I HN 0.157 nan 8.210 nan 0.000 0.591 467 Q N 2.695 122.475 119.800 -0.033 0.000 2.187 467 Q HA 0.032 4.373 4.340 0.000 0.000 0.199 467 Q C 0.236 176.221 176.000 -0.024 0.000 0.957 467 Q CA 1.472 57.261 55.803 -0.024 0.000 0.857 467 Q CB 0.225 28.953 28.738 -0.017 0.000 0.929 467 Q HN 0.804 nan 8.270 nan 0.000 0.453 468 E N 0.233 120.415 120.200 -0.029 0.000 2.191 468 E HA 0.305 4.656 4.350 0.000 0.000 0.263 468 E C -1.268 175.308 176.600 -0.039 0.000 0.881 468 E CA -0.438 55.946 56.400 -0.026 0.000 0.757 468 E CB 1.127 30.815 29.700 -0.020 0.000 1.147 468 E HN 0.279 nan 8.360 nan 0.000 0.414 469 T N 1.656 116.188 114.554 -0.037 0.000 2.929 469 T HA 0.596 4.947 4.350 0.000 0.000 0.284 469 T C -2.114 172.564 174.700 -0.037 0.000 1.014 469 T CA -1.671 60.398 62.100 -0.052 0.000 1.051 469 T CB 1.336 70.175 68.868 -0.049 0.000 1.028 469 T HN 0.253 nan 8.240 nan 0.000 0.485 470 P HA 0.204 nan 4.420 nan 0.000 0.276 470 P C 0.378 177.672 177.300 -0.011 0.000 1.252 470 P CA -0.551 62.536 63.100 -0.023 0.000 0.802 470 P CB 1.142 32.830 31.700 -0.020 0.000 1.035 471 Q N 0.430 120.230 119.800 -0.001 0.000 2.137 471 Q HA 0.045 4.386 4.340 0.000 0.000 0.198 471 Q C 0.058 176.072 176.000 0.023 0.000 0.960 471 Q CA 0.959 56.768 55.803 0.010 0.000 0.847 471 Q CB 0.074 28.815 28.738 0.005 0.000 0.915 471 Q HN 0.480 nan 8.270 nan 0.000 0.448 472 I N 1.395 121.977 120.570 0.020 0.000 2.533 472 I HA 0.290 4.460 4.170 0.000 0.000 0.290 472 I C -1.390 174.750 176.117 0.038 0.000 1.056 472 I CA -1.051 60.272 61.300 0.038 0.000 1.057 472 I CB 2.227 40.244 38.000 0.028 0.000 1.240 472 I HN 0.050 nan 8.210 nan 0.000 0.423 473 L N 7.497 128.755 121.223 0.059 0.000 2.313 473 L HA 0.617 4.958 4.340 0.000 0.000 0.283 473 L C -0.909 176.028 176.870 0.112 0.000 1.013 473 L CA -0.096 54.781 54.840 0.063 0.000 0.816 473 L CB 1.331 43.387 42.059 -0.005 0.000 1.236 473 L HN 0.412 nan 8.230 nan 0.000 0.419 474 I N 6.119 126.765 120.570 0.127 0.000 2.315 474 I HA 0.268 4.438 4.170 0.000 0.000 0.291 474 I C -0.587 175.619 176.117 0.148 0.000 1.006 474 I CA -0.341 61.058 61.300 0.165 0.000 1.265 474 I CB 1.013 39.156 38.000 0.238 0.000 1.387 474 I HN 0.442 nan 8.210 nan 0.000 0.475 475 L N 7.441 128.750 121.223 0.143 0.000 2.255 475 L HA 0.434 4.774 4.340 0.000 0.000 0.289 475 L C 0.197 177.085 176.870 0.031 0.000 1.046 475 L CA -0.524 54.372 54.840 0.093 0.000 0.816 475 L CB 0.406 42.536 42.059 0.118 0.000 1.197 475 L HN 0.520 nan 8.230 nan 0.000 0.427 476 R N 4.590 125.062 120.500 -0.047 0.000 2.267 476 R HA 0.281 4.621 4.340 0.000 0.000 0.319 476 R C 0.347 176.582 176.300 -0.108 0.000 1.067 476 R CA -0.241 55.808 56.100 -0.085 0.000 0.936 476 R CB 1.026 31.230 30.300 -0.160 0.000 1.006 476 R HN 0.671 nan 8.270 nan 0.000 0.452 477 L N 3.108 124.255 121.223 -0.127 0.000 2.728 477 L HA 0.111 4.451 4.340 0.000 0.000 0.238 477 L C 2.003 178.752 176.870 -0.201 0.000 1.143 477 L CA 0.001 54.747 54.840 -0.157 0.000 0.937 477 L CB -0.069 41.907 42.059 -0.137 0.000 1.225 477 L HN 0.622 nan 8.230 nan 0.000 0.507 478 K N 1.052 121.245 120.400 -0.346 0.000 2.160 478 K HA -0.180 4.140 4.320 0.000 0.000 0.206 478 K C 1.339 177.597 176.600 -0.570 0.000 1.047 478 K CA 1.573 57.509 56.287 -0.585 0.000 0.930 478 K CB 0.067 31.941 32.500 -1.042 0.000 0.720 478 K HN 0.379 nan 8.250 nan 0.000 0.450 479 W N 1.235 122.433 121.300 -0.169 0.000 3.388 479 W HA 0.167 4.827 4.660 0.000 0.000 0.324 479 W C -0.476 175.928 176.519 -0.192 0.000 1.250 479 W CA -0.311 56.933 57.345 -0.167 0.000 1.809 479 W CB 0.223 29.575 29.460 -0.181 0.000 1.083 479 W HN -0.226 nan 8.180 nan 0.000 0.685 480 V N 3.810 123.683 119.914 -0.069 0.000 2.304 480 V HA 0.094 4.214 4.120 0.000 0.000 0.269 480 V C -0.878 175.131 176.094 -0.141 0.000 1.036 480 V CA -0.997 61.214 62.300 -0.149 0.000 0.840 480 V CB 1.402 33.113 31.823 -0.187 0.000 1.036 480 V HN -0.199 nan 8.190 nan 0.000 0.466 481 P HA 0.061 nan 4.420 nan 0.000 0.224 481 P C -0.003 177.361 177.300 0.105 0.000 1.157 481 P CA 0.939 64.029 63.100 -0.016 0.000 0.799 481 P CB 0.327 32.060 31.700 0.056 0.000 0.809 485 I N -0.016 120.642 120.570 0.148 0.000 2.399 485 I HA -0.273 3.897 4.170 0.000 0.000 0.254 485 I C 1.981 178.160 176.117 0.103 0.000 1.146 485 I CA 2.484 63.849 61.300 0.108 0.000 1.412 485 I CB -0.050 37.993 38.000 0.071 0.000 1.076 485 I HN 0.693 nan 8.210 nan 0.000 0.432 486 T N -2.395 112.221 114.554 0.104 0.000 2.812 486 T HA -0.047 4.303 4.350 0.000 0.000 0.264 486 T C 1.963 176.761 174.700 0.163 0.000 1.042 486 T CA 0.961 63.084 62.100 0.039 0.000 1.140 486 T CB -1.161 67.643 68.868 -0.107 0.000 0.870 486 T HN 0.406 nan 8.240 nan 0.000 0.445 487 G N 1.539 110.539 108.800 0.333 0.000 2.422 487 G HA2 -0.025 3.935 3.960 0.000 0.000 0.218 487 G HA3 -0.025 3.935 3.960 0.000 0.000 0.218 487 G C 1.552 176.688 174.900 0.393 0.000 1.140 487 G CA 0.628 45.977 45.100 0.414 0.000 0.775 487 G HN 0.449 nan 8.290 nan 0.000 0.545 488 I N 0.770 121.493 120.570 0.255 0.000 2.163 488 I HA -0.155 4.015 4.170 0.000 0.000 0.240 488 I C 2.838 179.045 176.117 0.150 0.000 1.081 488 I CA 1.247 62.658 61.300 0.185 0.000 1.353 488 I CB -1.166 36.912 38.000 0.130 0.000 1.054 488 I HN 0.317 nan 8.210 nan 0.000 0.407 489 Q N -0.186 119.686 119.800 0.120 0.000 2.170 489 Q HA -0.152 4.189 4.340 0.000 0.000 0.203 489 Q C 2.124 178.181 176.000 0.096 0.000 0.976 489 Q CA 1.911 57.763 55.803 0.081 0.000 0.858 489 Q CB -0.210 28.556 28.738 0.047 0.000 0.907 489 Q HN 0.472 nan 8.270 nan 0.000 0.433 490 T N 1.234 115.882 114.554 0.157 0.000 2.746 490 T HA -0.138 4.212 4.350 0.000 0.000 0.267 490 T C 1.680 176.523 174.700 0.237 0.000 1.039 490 T CA 0.958 63.182 62.100 0.208 0.000 1.142 490 T CB -0.173 68.883 68.868 0.313 0.000 0.866 490 T HN 0.120 nan 8.240 nan 0.000 0.444 491 L N 1.217 122.610 121.223 0.283 0.000 2.044 491 L HA 0.087 4.427 4.340 0.000 0.000 0.205 491 L C 2.452 179.349 176.870 0.045 0.000 1.075 491 L CA 1.812 56.761 54.840 0.181 0.000 0.747 491 L CB -0.737 41.413 42.059 0.152 0.000 0.903 491 L HN 0.266 nan 8.230 nan 0.000 0.435 492 E N 0.028 120.256 120.200 0.047 0.000 2.048 492 E HA -0.276 4.074 4.350 0.000 0.000 0.202 492 E C 1.183 177.751 176.600 -0.053 0.000 1.021 492 E CA 1.274 57.673 56.400 -0.002 0.000 0.825 492 E CB -0.297 29.416 29.700 0.022 0.000 0.756 492 E HN 0.643 nan 8.360 nan 0.000 0.454 496 Q N 1.250 120.869 119.800 -0.300 0.000 2.096 496 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 496 Q C 2.045 177.982 176.000 -0.106 0.000 0.982 496 Q CA 2.373 58.086 55.803 -0.150 0.000 0.850 496 Q CB -0.093 28.601 28.738 -0.074 0.000 0.901 496 Q HN 0.478 nan 8.270 nan 0.000 0.422 497 S N 0.356 115.931 115.700 -0.208 0.000 2.382 497 S HA -0.122 4.348 4.470 0.000 0.000 0.228 497 S C 1.539 176.169 174.600 0.050 0.000 1.027 497 S CA 1.098 59.224 58.200 -0.123 0.000 0.991 497 S CB -0.233 62.837 63.200 -0.215 0.000 0.823 497 S HN 0.272 nan 8.310 nan 0.000 0.469 498 F N 1.269 121.213 119.950 -0.011 0.000 2.163 498 F HA 0.056 4.583 4.527 0.000 0.000 0.297 498 F C 2.293 178.161 175.800 0.114 0.000 1.094 498 F CA 0.380 58.393 58.000 0.023 0.000 1.290 498 F CB -1.501 37.514 39.000 0.025 0.000 1.017 498 F HN 0.363 nan 8.300 nan 0.000 0.483 499 H N 0.568 119.753 119.070 0.191 0.000 2.421 499 H HA -0.136 4.421 4.556 0.000 0.000 0.298 499 H C 2.178 177.554 175.328 0.080 0.000 1.087 499 H CA 1.302 57.419 56.048 0.115 0.000 1.330 499 H CB 0.028 29.836 29.762 0.077 0.000 1.388 499 H HN 0.267 nan 8.280 nan 0.000 0.526 500 K N 1.221 121.738 120.400 0.196 0.000 2.288 500 K HA -0.045 4.275 4.320 0.000 0.000 0.201 500 K C 1.435 178.090 176.600 0.093 0.000 1.048 500 K CA 0.875 57.230 56.287 0.114 0.000 0.956 500 K CB 0.141 32.686 32.500 0.076 0.000 0.746 500 K HN 0.206 nan 8.250 nan 0.000 0.461 501 R N 0.377 120.946 120.500 0.115 0.000 2.320 501 R HA 0.068 4.408 4.340 0.000 0.000 0.211 501 R C 0.523 176.866 176.300 0.072 0.000 0.931 501 R CA 0.589 56.738 56.100 0.081 0.000 1.071 501 R CB 0.371 30.716 30.300 0.077 0.000 1.025 501 R HN 0.593 nan 8.270 nan 0.000 0.495 502 G N 1.722 110.576 108.800 0.089 0.000 2.143 502 G HA2 -0.259 3.701 3.960 0.000 0.000 0.249 502 G HA3 -0.259 3.701 3.960 0.000 0.000 0.249 502 G C 0.148 175.096 174.900 0.080 0.000 0.981 502 G CA -0.244 44.895 45.100 0.064 0.000 0.665 502 G HN 0.267 nan 8.290 nan 0.000 0.528 503 I N 0.904 121.556 120.570 0.138 0.000 2.371 503 I HA 0.285 4.455 4.170 0.000 0.000 0.290 503 I C 0.778 177.026 176.117 0.218 0.000 1.028 503 I CA -0.504 60.880 61.300 0.139 0.000 1.345 503 I CB 1.325 39.389 38.000 0.107 0.000 1.407 503 I HN 0.077 nan 8.210 nan 0.000 0.501 504 K N 6.194 126.680 120.400 0.144 0.000 2.297 504 K HA 0.437 4.757 4.320 0.000 0.000 0.286 504 K C -1.106 175.617 176.600 0.204 0.000 1.053 504 K CA -0.400 55.982 56.287 0.159 0.000 0.940 504 K CB 0.942 33.494 32.500 0.086 0.000 1.019 504 K HN 0.433 nan 8.250 nan 0.000 0.475 505 V N 5.814 125.901 119.914 0.288 0.000 2.459 505 V HA 0.338 4.458 4.120 0.000 0.000 0.295 505 V C -0.615 175.611 176.094 0.219 0.000 1.029 505 V CA -1.032 61.421 62.300 0.255 0.000 0.874 505 V CB 1.265 33.254 31.823 0.277 0.000 0.985 505 V HN 0.624 nan 8.190 nan 0.000 0.438 506 L N 5.574 126.914 121.223 0.196 0.000 2.334 506 L HA 0.618 4.958 4.340 0.000 0.000 0.273 506 L C -0.191 176.799 176.870 0.199 0.000 1.013 506 L CA -0.371 54.601 54.840 0.220 0.000 0.816 506 L CB 1.646 43.850 42.059 0.241 0.000 1.278 506 L HN 0.442 nan 8.230 nan 0.000 0.431 507 I N 1.396 122.085 120.570 0.199 0.000 2.441 507 I HA 0.589 4.759 4.170 0.000 0.000 0.295 507 I C -0.192 176.038 176.117 0.187 0.000 0.994 507 I CA -0.303 61.086 61.300 0.147 0.000 1.144 507 I CB 1.997 40.049 38.000 0.087 0.000 1.314 507 I HN 0.727 nan 8.210 nan 0.000 0.445 508 S N 2.663 118.450 115.700 0.145 0.000 2.569 508 S HA 0.750 5.220 4.470 0.000 0.000 0.280 508 S C 0.320 174.946 174.600 0.044 0.000 1.111 508 S CA -0.039 58.252 58.200 0.152 0.000 0.887 508 S CB 1.945 65.286 63.200 0.235 0.000 1.095 508 S HN 1.194 nan 8.310 nan 0.000 0.476 509 G N 0.219 109.031 108.800 0.020 0.000 2.148 509 G HA2 0.028 3.988 3.960 0.000 0.000 0.254 509 G HA3 0.028 3.988 3.960 0.000 0.000 0.254 509 G C 0.477 175.315 174.900 -0.104 0.000 0.981 509 G CA 0.070 45.127 45.100 -0.072 0.000 0.670 509 G HN 1.796 nan 8.290 nan 0.000 0.528 510 A N 0.234 123.017 122.820 -0.062 0.000 2.546 510 A HA 0.492 4.812 4.320 0.000 0.000 0.243 510 A C 0.951 178.499 177.584 -0.060 0.000 1.063 510 A CA 0.735 52.734 52.037 -0.063 0.000 0.757 510 A CB 0.039 19.017 19.000 -0.035 0.000 0.991 510 A HN 1.570 nan 8.150 nan 0.000 0.503 511 N N 1.577 120.239 118.700 -0.065 0.000 2.263 511 N HA 0.040 4.780 4.740 0.000 0.000 0.239 511 N C 1.077 176.573 175.510 -0.023 0.000 1.317 511 N CA 0.399 53.420 53.050 -0.049 0.000 0.909 511 N CB 0.046 38.505 38.487 -0.046 0.000 1.171 511 N HN 0.412 nan 8.380 nan 0.000 0.492 512 S N -1.193 114.498 115.700 -0.015 0.000 2.382 512 S HA -0.182 4.289 4.470 0.000 0.000 0.228 512 S C 1.747 176.350 174.600 0.005 0.000 1.027 512 S CA 1.501 59.697 58.200 -0.006 0.000 0.991 512 S CB -0.391 62.806 63.200 -0.005 0.000 0.823 512 S HN 0.710 nan 8.310 nan 0.000 0.469 513 R N 0.044 120.553 120.500 0.014 0.000 2.090 513 R HA 0.121 4.461 4.340 0.000 0.000 0.219 513 R C 1.975 178.297 176.300 0.037 0.000 1.100 513 R CA 1.254 57.372 56.100 0.030 0.000 0.991 513 R CB -0.822 29.504 30.300 0.043 0.000 0.893 513 R HN 0.299 nan 8.270 nan 0.000 0.443 514 V N 1.825 121.758 119.914 0.032 0.000 2.392 514 V HA -0.239 3.881 4.120 0.000 0.000 0.249 514 V C 2.294 178.396 176.094 0.013 0.000 1.059 514 V CA 2.139 64.455 62.300 0.026 0.000 1.051 514 V CB -0.428 31.394 31.823 -0.002 0.000 0.658 514 V HN 0.411 nan 8.190 nan 0.000 0.455 515 S N -0.263 115.439 115.700 0.003 0.000 2.365 515 S HA -0.324 4.146 4.470 0.000 0.000 0.225 515 S C 1.989 176.593 174.600 0.008 0.000 1.039 515 S CA 1.970 60.170 58.200 0.000 0.000 1.033 515 S CB -0.368 62.829 63.200 -0.005 0.000 0.887 515 S HN 0.729 nan 8.310 nan 0.000 0.447 516 Q N 0.594 120.402 119.800 0.013 0.000 2.124 516 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 516 Q C 2.231 178.246 176.000 0.026 0.000 0.977 516 Q CA 0.768 56.582 55.803 0.017 0.000 0.850 516 Q CB -0.147 28.602 28.738 0.019 0.000 0.901 516 Q HN 0.250 nan 8.270 nan 0.000 0.429 517 K N 0.994 121.415 120.400 0.036 0.000 2.057 517 K HA -0.102 4.218 4.320 0.000 0.000 0.207 517 K C 2.071 178.696 176.600 0.042 0.000 1.049 517 K CA 0.990 57.305 56.287 0.047 0.000 0.931 517 K CB -0.264 32.276 32.500 0.067 0.000 0.714 517 K HN 0.261 nan 8.250 nan 0.000 0.440 518 L N 0.463 121.705 121.223 0.032 0.000 2.046 518 L HA -0.196 4.144 4.340 0.000 0.000 0.208 518 L C 2.456 179.340 176.870 0.024 0.000 1.077 518 L CA 0.910 55.767 54.840 0.027 0.000 0.747 518 L CB -0.611 41.458 42.059 0.016 0.000 0.896 518 L HN -0.077 nan 8.230 nan 0.000 0.432 519 V N -0.035 119.890 119.914 0.019 0.000 2.237 519 V HA -0.291 3.830 4.120 0.000 0.000 0.245 519 V C 2.494 178.600 176.094 0.021 0.000 1.046 519 V CA 1.781 64.091 62.300 0.015 0.000 1.007 519 V CB -0.525 31.304 31.823 0.009 0.000 0.638 519 V HN 0.399 nan 8.190 nan 0.000 0.445 520 K N 0.114 120.528 120.400 0.024 0.000 2.152 520 K HA -0.127 4.193 4.320 0.000 0.000 0.206 520 K C 1.976 178.594 176.600 0.030 0.000 1.048 520 K CA 1.536 57.839 56.287 0.026 0.000 0.933 520 K CB -0.307 32.210 32.500 0.029 0.000 0.721 520 K HN 0.494 nan 8.250 nan 0.000 0.447 521 A N -0.085 122.757 122.820 0.036 0.000 2.251 521 A HA 0.210 4.530 4.320 0.000 0.000 0.209 521 A C 1.292 178.898 177.584 0.036 0.000 1.187 521 A CA 0.803 52.864 52.037 0.040 0.000 0.823 521 A CB -0.017 19.014 19.000 0.052 0.000 0.846 521 A HN 0.406 nan 8.150 nan 0.000 0.486 522 G N -0.544 108.275 108.800 0.032 0.000 2.141 522 G HA2 -0.235 3.725 3.960 0.000 0.000 0.242 522 G HA3 -0.235 3.725 3.960 0.000 0.000 0.242 522 G C 0.744 175.665 174.900 0.035 0.000 0.982 522 G CA 0.350 45.469 45.100 0.031 0.000 0.662 522 G HN 0.299 nan 8.290 nan 0.000 0.527 523 I N 0.294 120.885 120.570 0.035 0.000 2.286 523 I HA -0.071 4.099 4.170 0.000 0.000 0.245 523 I C 2.809 178.949 176.117 0.038 0.000 1.104 523 I CA 1.474 62.795 61.300 0.035 0.000 1.397 523 I CB -1.276 36.743 38.000 0.032 0.000 1.072 523 I HN 0.171 nan 8.210 nan 0.000 0.417 524 V N 1.633 121.565 119.914 0.029 0.000 2.358 524 V HA -0.251 3.869 4.120 0.000 0.000 0.246 524 V C 2.667 178.779 176.094 0.030 0.000 1.047 524 V CA 1.715 64.029 62.300 0.023 0.000 1.035 524 V CB -0.784 31.043 31.823 0.007 0.000 0.658 524 V HN 0.439 nan 8.190 nan 0.000 0.452 525 K N 0.178 120.597 120.400 0.031 0.000 2.032 525 K HA -0.245 4.075 4.320 0.000 0.000 0.209 525 K C 2.227 178.862 176.600 0.058 0.000 1.048 525 K CA 2.022 58.330 56.287 0.036 0.000 0.927 525 K CB -0.358 32.160 32.500 0.031 0.000 0.712 525 K HN 0.356 nan 8.250 nan 0.000 0.441 526 L N 1.450 122.716 121.223 0.072 0.000 2.017 526 L HA -0.149 4.191 4.340 0.000 0.000 0.208 526 L C 2.286 179.280 176.870 0.206 0.000 1.073 526 L CA 1.809 56.720 54.840 0.119 0.000 0.745 526 L CB -0.400 41.709 42.059 0.083 0.000 0.894 526 L HN 0.250 nan 8.230 nan 0.000 0.432 527 V N -2.877 117.131 119.914 0.157 0.000 3.174 527 V HA 0.503 4.623 4.120 0.000 0.000 0.254 527 V C 1.016 177.181 176.094 0.118 0.000 1.120 527 V CA 0.261 62.679 62.300 0.197 0.000 1.114 527 V CB -1.094 30.822 31.823 0.155 0.000 0.756 527 V HN 0.684 nan 8.190 nan 0.000 0.467 528 G N 0.530 109.370 108.800 0.067 0.000 3.055 528 G HA2 -0.133 3.828 3.960 0.000 0.000 0.686 528 G HA3 -0.133 3.828 3.960 0.000 0.000 0.686 528 G C -0.141 174.755 174.900 -0.006 0.000 1.087 528 G CA 0.045 45.161 45.100 0.027 0.000 0.779 528 G HN 0.392 nan 8.290 nan 0.000 0.599 529 E N 0.612 120.796 120.200 -0.025 0.000 2.130 529 E HA -0.280 4.070 4.350 0.000 0.000 0.196 529 E C 2.552 179.081 176.600 -0.118 0.000 0.998 529 E CA 1.651 58.016 56.400 -0.059 0.000 0.806 529 E CB 0.010 29.682 29.700 -0.047 0.000 0.738 529 E HN 0.741 nan 8.360 nan 0.000 0.459 530 Q N 0.472 120.211 119.800 -0.102 0.000 2.435 530 Q HA -0.060 4.280 4.340 0.000 0.000 0.207 530 Q C 0.701 176.564 176.000 -0.229 0.000 0.956 530 Q CA 0.837 56.553 55.803 -0.146 0.000 0.917 530 Q CB 0.066 28.770 28.738 -0.057 0.000 0.997 530 Q HN 0.203 nan 8.270 nan 0.000 0.497 531 N N 0.516 119.130 118.700 -0.143 0.000 2.236 531 N HA 0.139 4.880 4.740 0.000 0.000 0.196 531 N C -0.598 174.860 175.510 -0.086 0.000 1.114 531 N CA 0.057 53.088 53.050 -0.032 0.000 0.859 531 N CB 1.279 39.823 38.487 0.095 0.000 0.982 531 N HN -0.001 nan 8.380 nan 0.000 0.493 532 V N 1.580 121.326 119.914 -0.281 0.000 2.398 532 V HA 0.341 4.461 4.120 0.000 0.000 0.286 532 V C -0.928 174.952 176.094 -0.357 0.000 1.026 532 V CA -0.592 61.607 62.300 -0.169 0.000 0.868 532 V CB 0.818 32.588 31.823 -0.088 0.000 0.982 532 V HN 0.043 nan 8.190 nan 0.000 0.443 533 Y N 5.105 125.415 120.300 0.016 0.000 2.391 533 Y HA 0.406 4.956 4.550 0.000 0.000 0.341 533 Y C -1.761 174.141 175.900 0.003 0.000 0.965 533 Y CA -2.063 56.042 58.100 0.008 0.000 1.067 533 Y CB 2.191 40.656 38.460 0.008 0.000 1.199 533 Y HN 0.440 nan 8.280 nan 0.000 0.450 534 P HA -0.108 nan 4.420 nan 0.000 0.219 534 P C -0.491 176.847 177.300 0.064 0.000 1.146 534 P CA 1.225 64.362 63.100 0.062 0.000 0.808 534 P CB 0.421 32.144 31.700 0.039 0.000 0.779 535 V N -1.464 118.512 119.914 0.103 0.000 2.841 535 V HA 0.180 4.300 4.120 0.000 0.000 0.310 535 V C 0.645 176.800 176.094 0.102 0.000 1.090 535 V CA -0.750 61.594 62.300 0.073 0.000 0.930 535 V CB 1.696 33.543 31.823 0.041 0.000 1.014 535 V HN -0.153 nan 8.190 nan 0.000 0.425 536 F N 2.273 122.192 119.950 -0.052 0.000 2.120 536 F HA -0.170 4.357 4.527 0.000 0.000 0.300 536 F C 2.037 177.793 175.800 -0.074 0.000 1.095 536 F CA 2.562 60.526 58.000 -0.061 0.000 1.249 536 F CB 0.061 39.024 39.000 -0.062 0.000 0.995 536 F HN 0.811 nan 8.300 nan 0.000 0.480 537 E N -0.486 119.591 120.200 -0.206 0.000 2.110 537 E HA -0.127 4.223 4.350 0.000 0.000 0.193 537 E C 2.504 178.932 176.600 -0.285 0.000 0.988 537 E CA 0.898 57.121 56.400 -0.295 0.000 0.804 537 E CB -0.671 28.979 29.700 -0.083 0.000 0.745 537 E HN 0.547 nan 8.360 nan 0.000 0.458 538 G N 0.759 109.439 108.800 -0.199 0.000 2.421 538 G HA2 -0.285 3.675 3.960 0.000 0.000 0.216 538 G HA3 -0.285 3.675 3.960 0.000 0.000 0.216 538 G C 1.625 176.123 174.900 -0.671 0.000 1.171 538 G CA 0.901 45.863 45.100 -0.230 0.000 0.775 538 G HN 0.383 nan 8.290 nan 0.000 0.543 539 A N 0.301 122.642 122.820 -0.797 0.000 1.902 539 A HA 0.064 4.384 4.320 0.000 0.000 0.217 539 A C 2.367 179.556 177.584 -0.658 0.000 1.181 539 A CA 1.734 53.152 52.037 -1.032 0.000 0.623 539 A CB -0.412 18.349 19.000 -0.399 0.000 0.818 539 A HN 0.465 nan 8.150 nan 0.000 0.443 540 L N -0.521 120.317 121.223 -0.642 0.000 2.044 540 L HA -0.049 4.291 4.340 0.000 0.000 0.205 540 L C 2.576 179.203 176.870 -0.404 0.000 1.075 540 L CA 2.466 56.976 54.840 -0.549 0.000 0.747 540 L CB -0.780 40.811 42.059 -0.780 0.000 0.903 540 L HN 0.336 nan 8.230 nan 0.000 0.435 541 S N -0.448 115.048 115.700 -0.339 0.000 2.359 541 S HA -0.279 4.191 4.470 0.000 0.000 0.222 541 S C 2.190 176.671 174.600 -0.198 0.000 1.038 541 S CA 1.695 59.786 58.200 -0.182 0.000 1.051 541 S CB -0.677 62.486 63.200 -0.062 0.000 0.944 541 S HN 0.678 nan 8.310 nan 0.000 0.433 542 A N 1.256 123.923 122.820 -0.254 0.000 1.940 542 A HA 0.108 4.428 4.320 0.000 0.000 0.219 542 A C 2.460 179.956 177.584 -0.147 0.000 1.176 542 A CA 2.106 54.042 52.037 -0.168 0.000 0.631 542 A CB -1.371 17.517 19.000 -0.188 0.000 0.814 542 A HN 0.812 nan 8.150 nan 0.000 0.446 543 A N -0.327 122.364 122.820 -0.214 0.000 1.898 543 A HA 0.004 4.325 4.320 0.000 0.000 0.216 543 A C 2.154 179.633 177.584 -0.175 0.000 1.181 543 A CA 1.427 53.373 52.037 -0.152 0.000 0.620 543 A CB -0.587 18.324 19.000 -0.148 0.000 0.819 543 A HN 0.470 nan 8.150 nan 0.000 0.442 544 L N -0.657 120.386 121.223 -0.299 0.000 2.083 544 L HA -0.158 4.182 4.340 0.000 0.000 0.209 544 L C 2.759 179.464 176.870 -0.274 0.000 1.083 544 L CA 1.698 56.293 54.840 -0.408 0.000 0.752 544 L CB -0.890 40.633 42.059 -0.893 0.000 0.899 544 L HN 0.339 nan 8.230 nan 0.000 0.433 545 T N -0.999 113.453 114.554 -0.170 0.000 2.737 545 T HA -0.239 4.111 4.350 0.000 0.000 0.265 545 T C 1.777 176.471 174.700 -0.010 0.000 1.038 545 T CA 1.570 63.672 62.100 0.003 0.000 1.144 545 T CB -0.130 68.772 68.868 0.057 0.000 0.866 545 T HN 0.387 nan 8.240 nan 0.000 0.434 546 E N 0.618 120.802 120.200 -0.026 0.000 2.085 546 E HA -0.125 4.225 4.350 0.000 0.000 0.194 546 E C 2.095 178.685 176.600 -0.016 0.000 0.994 546 E CA 1.041 57.435 56.400 -0.010 0.000 0.801 546 E CB -0.273 29.426 29.700 -0.001 0.000 0.743 546 E HN 0.495 nan 8.360 nan 0.000 0.453 547 I N 0.984 121.532 120.570 -0.036 0.000 2.226 547 I HA -0.252 3.918 4.170 0.000 0.000 0.245 547 I C 2.234 178.339 176.117 -0.019 0.000 1.100 547 I CA 1.400 62.682 61.300 -0.031 0.000 1.374 547 I CB -0.234 37.737 38.000 -0.048 0.000 1.057 547 I HN 0.151 nan 8.210 nan 0.000 0.413 548 E N 0.920 121.111 120.200 -0.016 0.000 2.118 548 E HA -0.220 4.130 4.350 0.000 0.000 0.195 548 E C 2.264 178.868 176.600 0.007 0.000 0.992 548 E CA 1.317 57.720 56.400 0.004 0.000 0.804 548 E CB -0.238 29.481 29.700 0.030 0.000 0.741 548 E HN 0.537 nan 8.360 nan 0.000 0.458 549 A N 0.961 123.786 122.820 0.007 0.000 2.066 549 A HA -0.046 4.274 4.320 0.000 0.000 0.218 549 A C 1.723 179.309 177.584 0.004 0.000 1.157 549 A CA 1.247 53.288 52.037 0.007 0.000 0.670 549 A CB -0.721 18.285 19.000 0.010 0.000 0.804 549 A HN 0.287 nan 8.150 nan 0.000 0.453 550 Q N 0.000 119.801 119.800 0.001 0.000 2.315 550 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 550 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 550 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 550 Q HN 0.000 nan 8.270 nan 0.000 0.481