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 3gjn_1_B DATA FIRST_RESID 452 DATA SEQUENCE KATGKGKPVN NKWLNNAGKD LGSPVPDRIA NKLRDKEFKS FDDFRKKFWE DATA SEQUENCE EVSKDPELSK QFSRNNNDRM KVGKAPKTRT QDVSGKRTSF ELHAEKPXXX DATA SEQUENCE XXXVYDMDNI SVVTPKRHID IHRGK 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 452 K HA 0.000 nan 4.320 nan 0.000 0.191 452 K C 0.000 176.721 176.600 0.202 0.000 0.988 452 K CA 0.000 56.391 56.287 0.174 0.000 0.838 452 K CB 0.000 32.513 32.500 0.021 0.000 1.064 453 A N 1.090 124.148 122.820 0.396 0.000 2.350 453 A HA 0.840 5.153 4.320 -0.012 0.000 0.324 453 A C -0.188 177.516 177.584 0.201 0.000 1.118 453 A CA -0.359 51.884 52.037 0.343 0.000 0.783 453 A CB 1.367 20.736 19.000 0.617 0.000 1.236 453 A HN 0.711 nan 8.150 nan 0.000 0.457 454 T N -1.503 113.122 114.554 0.117 0.000 2.838 454 T HA 0.933 5.276 4.350 -0.012 0.000 0.292 454 T C 0.026 174.773 174.700 0.078 0.000 1.113 454 T CA -0.191 61.961 62.100 0.086 0.000 1.008 454 T CB 1.450 70.342 68.868 0.041 0.000 1.259 454 T HN 2.645 nan 8.240 nan 0.000 0.520 455 G N 0.360 109.197 108.800 0.063 0.000 2.362 455 G HA2 0.160 4.112 3.960 -0.012 0.000 0.656 455 G HA3 0.160 4.112 3.960 -0.012 0.000 0.656 455 G C -0.334 174.598 174.900 0.054 0.000 1.376 455 G CA -0.157 44.974 45.100 0.052 0.000 0.971 455 G HN 0.843 nan 8.290 nan 0.000 0.636 456 K N -0.020 120.405 120.400 0.042 0.000 2.323 456 K HA 0.447 4.759 4.320 -0.012 0.000 0.197 456 K C 1.849 178.470 176.600 0.035 0.000 1.043 456 K CA 1.563 57.871 56.287 0.034 0.000 0.997 456 K CB -0.124 32.391 32.500 0.025 0.000 0.807 456 K HN 2.017 nan 8.250 nan 0.000 0.497 457 G N 1.425 110.253 108.800 0.047 0.000 2.649 457 G HA2 -0.335 3.617 3.960 -0.012 0.000 0.281 457 G HA3 -0.335 3.617 3.960 -0.012 0.000 0.281 457 G C -0.754 174.167 174.900 0.035 0.000 1.325 457 G CA 0.022 45.152 45.100 0.049 0.000 0.916 457 G HN 0.260 nan 8.290 nan 0.000 0.562 458 K N 0.752 121.173 120.400 0.034 0.000 2.350 458 K HA 0.613 4.926 4.320 -0.012 0.000 0.241 458 K C -2.603 173.995 176.600 -0.004 0.000 0.994 458 K CA -1.736 54.566 56.287 0.025 0.000 0.839 458 K CB 2.554 35.084 32.500 0.049 0.000 1.244 458 K HN 0.397 nan 8.250 nan 0.000 0.443 459 P HA 0.098 nan 4.420 nan 0.000 0.278 459 P C -0.804 176.490 177.300 -0.009 0.000 1.238 459 P CA -0.532 62.555 63.100 -0.022 0.000 0.794 459 P CB 0.978 32.670 31.700 -0.013 0.000 0.955 460 V N 0.143 120.032 119.914 -0.041 0.000 3.074 460 V HA 0.628 4.741 4.120 -0.012 0.000 0.314 460 V C -0.166 175.943 176.094 0.025 0.000 1.117 460 V CA -1.041 61.260 62.300 0.002 0.000 1.014 460 V CB 1.909 33.699 31.823 -0.056 0.000 1.057 460 V HN 0.707 nan 8.190 nan 0.000 0.438 461 N N 1.565 120.315 118.700 0.084 0.000 2.491 461 N HA 0.237 4.969 4.740 -0.012 0.000 0.279 461 N C 0.265 175.823 175.510 0.080 0.000 1.236 461 N CA -0.190 52.899 53.050 0.065 0.000 0.982 461 N CB 1.097 39.622 38.487 0.063 0.000 1.194 461 N HN 0.910 nan 8.380 nan 0.000 0.582 462 N N -1.065 117.667 118.700 0.054 0.000 2.383 462 N HA -0.013 4.720 4.740 -0.012 0.000 0.192 462 N C -0.278 175.262 175.510 0.050 0.000 1.141 462 N CA 0.001 53.080 53.050 0.049 0.000 0.851 462 N CB 0.116 38.618 38.487 0.024 0.000 0.976 462 N HN 0.406 nan 8.380 nan 0.000 0.465 463 K N 0.466 120.905 120.400 0.064 0.000 3.174 463 K HA 0.051 4.364 4.320 -0.012 0.000 0.207 463 K C -0.068 176.598 176.600 0.110 0.000 1.190 463 K CA -0.659 55.657 56.287 0.049 0.000 1.054 463 K CB -0.047 32.462 32.500 0.014 0.000 1.154 463 K HN 0.176 nan 8.250 nan 0.000 0.495 464 W N 1.308 122.584 121.300 -0.040 0.000 2.302 464 W HA -0.262 4.393 4.660 -0.008 0.000 0.320 464 W C 0.613 177.125 176.519 -0.012 0.000 1.241 464 W CA 1.596 58.934 57.345 -0.010 0.000 1.264 464 W CB -0.140 29.331 29.460 0.019 0.000 1.154 464 W HN 0.241 nan 8.180 nan 0.000 0.483 465 L N 0.902 121.916 121.223 -0.349 0.000 2.552 465 L HA -0.102 4.231 4.340 -0.012 0.000 0.227 465 L C 1.976 178.717 176.870 -0.215 0.000 1.146 465 L CA 0.804 55.312 54.840 -0.553 0.000 0.858 465 L CB -1.154 40.437 42.059 -0.780 0.000 0.969 465 L HN 0.184 nan 8.230 nan 0.000 0.451 466 N N 0.856 119.494 118.700 -0.102 0.000 2.334 466 N HA -0.202 4.530 4.740 -0.012 0.000 0.187 466 N C 1.014 176.514 175.510 -0.017 0.000 1.016 466 N CA 0.958 53.987 53.050 -0.035 0.000 0.879 466 N CB 0.014 38.494 38.487 -0.011 0.000 0.965 466 N HN 0.355 nan 8.380 nan 0.000 0.438 467 N N -0.075 118.604 118.700 -0.035 0.000 2.336 467 N HA 0.131 4.863 4.740 -0.012 0.000 0.189 467 N C 0.809 176.314 175.510 -0.010 0.000 1.113 467 N CA -0.051 52.993 53.050 -0.009 0.000 0.858 467 N CB 0.303 38.795 38.487 0.008 0.000 0.970 467 N HN 0.128 nan 8.380 nan 0.000 0.471 468 A N -0.563 122.250 122.820 -0.012 0.000 2.238 468 A HA 0.281 4.594 4.320 -0.012 0.000 0.208 468 A C 1.573 179.209 177.584 0.086 0.000 1.177 468 A CA 0.679 52.739 52.037 0.039 0.000 0.804 468 A CB -0.235 18.814 19.000 0.081 0.000 0.823 468 A HN 0.228 nan 8.150 nan 0.000 0.482 469 G N 0.106 108.939 108.800 0.055 0.000 3.690 469 G HA2 0.444 4.397 3.960 -0.012 0.000 0.283 469 G HA3 0.444 4.397 3.960 -0.012 0.000 0.283 469 G C -0.016 174.894 174.900 0.016 0.000 1.057 469 G CA -0.120 45.002 45.100 0.038 0.000 0.821 469 G HN 0.576 nan 8.290 nan 0.000 0.526 470 K N -0.404 120.001 120.400 0.009 0.000 2.551 470 K HA 0.567 4.879 4.320 -0.012 0.000 0.269 470 K C -0.448 176.146 176.600 -0.010 0.000 0.949 470 K CA -0.856 55.430 56.287 -0.001 0.000 0.849 470 K CB 1.981 34.483 32.500 0.004 0.000 1.411 470 K HN -0.101 nan 8.250 nan 0.000 0.432 471 D N 0.250 120.639 120.400 -0.019 0.000 3.574 471 D HA -0.291 4.342 4.640 -0.012 0.000 0.153 471 D C 0.461 176.732 176.300 -0.049 0.000 0.965 471 D CA 1.870 55.854 54.000 -0.026 0.000 1.047 471 D CB -0.483 40.312 40.800 -0.008 0.000 0.492 471 D HN 0.584 nan 8.370 nan 0.000 0.492 472 L N 1.522 122.725 121.223 -0.033 0.000 2.700 472 L HA 0.410 4.742 4.340 -0.012 0.000 0.234 472 L C 1.608 178.466 176.870 -0.019 0.000 1.156 472 L CA 0.568 55.375 54.840 -0.055 0.000 0.946 472 L CB -0.015 42.041 42.059 -0.004 0.000 1.216 472 L HN 0.740 nan 8.230 nan 0.000 0.493 473 G N -0.049 108.747 108.800 -0.007 0.000 2.520 473 G HA2 -0.249 3.704 3.960 -0.012 0.000 0.248 473 G HA3 -0.249 3.704 3.960 -0.012 0.000 0.248 473 G C -0.226 174.689 174.900 0.026 0.000 1.161 473 G CA -0.254 44.850 45.100 0.006 0.000 0.946 473 G HN 0.162 nan 8.290 nan 0.000 0.565 474 S N 3.560 119.275 115.700 0.026 0.000 2.473 474 S HA 0.713 5.175 4.470 -0.012 0.000 0.307 474 S C -2.341 172.411 174.600 0.254 0.000 1.094 474 S CA -0.567 57.681 58.200 0.081 0.000 1.070 474 S CB 2.543 65.612 63.200 -0.218 0.000 1.019 474 S HN 0.689 nan 8.310 nan 0.000 0.480 475 P HA 0.082 nan 4.420 nan 0.000 0.270 475 P C -0.411 177.117 177.300 0.380 0.000 1.223 475 P CA -0.331 62.927 63.100 0.263 0.000 0.785 475 P CB 0.372 32.187 31.700 0.192 0.000 0.923 476 V N 4.133 124.193 119.914 0.243 0.000 2.557 476 V HA -0.030 4.083 4.120 -0.012 0.000 0.301 476 V C -1.773 174.378 176.094 0.093 0.000 1.026 476 V CA -0.530 61.914 62.300 0.239 0.000 1.137 476 V CB -0.715 31.212 31.823 0.174 0.000 0.917 476 V HN 0.584 nan 8.190 nan 0.000 0.484 477 P HA 0.061 nan 4.420 nan 0.000 0.266 477 P C 0.251 177.482 177.300 -0.115 0.000 1.195 477 P CA -0.177 62.775 63.100 -0.246 0.000 0.768 477 P CB 0.464 31.846 31.700 -0.530 0.000 0.838 478 D N 3.489 123.839 120.400 -0.083 0.000 2.133 478 D HA -0.223 4.410 4.640 -0.012 0.000 0.195 478 D C 1.370 177.640 176.300 -0.050 0.000 0.997 478 D CA 1.745 55.719 54.000 -0.043 0.000 0.840 478 D CB -0.626 40.156 40.800 -0.030 0.000 0.947 478 D HN 0.373 nan 8.370 nan 0.000 0.452 479 R N -0.319 120.128 120.500 -0.089 0.000 2.115 479 R HA 0.023 4.356 4.340 -0.012 0.000 0.230 479 R C 2.073 178.318 176.300 -0.092 0.000 1.111 479 R CA 0.676 56.724 56.100 -0.085 0.000 0.976 479 R CB -0.158 30.081 30.300 -0.101 0.000 0.870 479 R HN 0.215 nan 8.270 nan 0.000 0.445 480 I N 0.901 121.390 120.570 -0.135 0.000 2.353 480 I HA -0.118 4.044 4.170 -0.012 0.000 0.248 480 I C 2.448 178.552 176.117 -0.021 0.000 1.119 480 I CA 0.886 62.103 61.300 -0.137 0.000 1.417 480 I CB -1.495 36.349 38.000 -0.261 0.000 1.078 480 I HN 0.095 nan 8.210 nan 0.000 0.421 481 A N 1.526 124.355 122.820 0.015 0.000 1.841 481 A HA -0.253 4.060 4.320 -0.012 0.000 0.216 481 A C 2.102 179.727 177.584 0.068 0.000 1.199 481 A CA 2.061 54.142 52.037 0.074 0.000 0.621 481 A CB -0.955 18.085 19.000 0.066 0.000 0.835 481 A HN 0.387 nan 8.150 nan 0.000 0.445 482 N N 0.287 119.006 118.700 0.032 0.000 2.161 482 N HA -0.236 4.496 4.740 -0.012 0.000 0.199 482 N C 1.489 177.020 175.510 0.035 0.000 0.990 482 N CA 2.051 55.115 53.050 0.024 0.000 0.902 482 N CB -0.380 38.107 38.487 -0.001 0.000 1.074 482 N HN 0.388 nan 8.380 nan 0.000 0.556 483 K N 0.428 120.842 120.400 0.023 0.000 2.148 483 K HA 0.074 4.387 4.320 -0.012 0.000 0.204 483 K C 2.185 178.835 176.600 0.084 0.000 1.050 483 K CA 0.549 56.852 56.287 0.027 0.000 0.942 483 K CB -0.356 32.136 32.500 -0.013 0.000 0.724 483 K HN 0.324 nan 8.250 nan 0.000 0.446 484 L N 0.656 121.965 121.223 0.144 0.000 2.202 484 L HA 0.029 4.362 4.340 -0.012 0.000 0.205 484 L C 2.253 179.340 176.870 0.363 0.000 1.083 484 L CA 0.497 55.524 54.840 0.311 0.000 0.790 484 L CB -0.239 42.025 42.059 0.342 0.000 0.942 484 L HN 0.169 nan 8.230 nan 0.000 0.452 485 R N -0.814 119.830 120.500 0.240 0.000 2.339 485 R HA -0.051 4.282 4.340 -0.012 0.000 0.199 485 R C 0.156 176.522 176.300 0.110 0.000 1.018 485 R CA 0.633 56.853 56.100 0.200 0.000 1.036 485 R CB -0.370 30.015 30.300 0.142 0.000 0.899 485 R HN 0.172 nan 8.270 nan 0.000 0.473 486 D N 1.147 121.597 120.400 0.084 0.000 2.413 486 D HA 0.070 4.703 4.640 -0.012 0.000 0.237 486 D C 0.447 176.736 176.300 -0.019 0.000 1.171 486 D CA 0.354 54.370 54.000 0.027 0.000 0.839 486 D CB 0.614 41.426 40.800 0.019 0.000 0.950 486 D HN 0.396 nan 8.370 nan 0.000 0.499 487 K N -0.008 120.356 120.400 -0.060 0.000 2.362 487 K HA 0.108 4.421 4.320 -0.012 0.000 0.203 487 K C -0.200 176.021 176.600 -0.630 0.000 1.198 487 K CA -0.117 55.985 56.287 -0.309 0.000 0.908 487 K CB 1.341 33.697 32.500 -0.239 0.000 1.236 487 K HN -0.075 nan 8.250 nan 0.000 0.487 488 E N -0.212 119.504 120.200 -0.806 0.000 7.552 488 E HA -0.141 4.202 4.350 -0.012 0.000 0.415 488 E C -1.365 174.664 176.600 -0.952 0.000 0.495 488 E CA 0.474 56.509 56.400 -0.608 0.000 0.933 488 E CB -0.521 28.994 29.700 -0.308 0.000 0.951 488 E HN 0.063 nan 8.360 nan 0.000 0.262 489 F N 1.026 121.097 119.950 0.202 0.000 2.650 489 F HA 0.453 4.973 4.527 -0.011 0.000 0.320 489 F C 1.143 177.080 175.800 0.228 0.000 1.091 489 F CA -0.856 57.297 58.000 0.255 0.000 0.962 489 F CB 1.116 40.366 39.000 0.416 0.000 1.363 489 F HN 0.200 nan 8.300 nan 0.000 0.482 490 K N -0.247 120.391 120.400 0.396 0.000 2.440 490 K HA 0.369 4.682 4.320 -0.012 0.000 0.207 490 K C -0.533 176.225 176.600 0.262 0.000 1.112 490 K CA 0.152 56.590 56.287 0.251 0.000 1.036 490 K CB 1.041 33.639 32.500 0.164 0.000 0.935 490 K HN 0.613 nan 8.250 nan 0.000 0.564 491 S N -1.286 114.611 115.700 0.329 0.000 2.655 491 S HA 0.227 4.690 4.470 -0.012 0.000 0.266 491 S C -0.349 174.407 174.600 0.260 0.000 1.149 491 S CA -0.918 57.458 58.200 0.292 0.000 0.818 491 S CB 0.064 63.378 63.200 0.190 0.000 1.130 491 S HN 0.014 nan 8.310 nan 0.000 0.476 492 F N 1.244 121.189 119.950 -0.009 0.000 2.661 492 F HA 0.198 4.717 4.527 -0.014 0.000 0.298 492 F C 1.656 177.405 175.800 -0.084 0.000 1.137 492 F CA 1.077 58.900 58.000 -0.296 0.000 1.454 492 F CB -0.106 38.742 39.000 -0.253 0.000 1.103 492 F HN 0.772 nan 8.300 nan 0.000 0.577 493 D N -0.182 120.223 120.400 0.008 0.000 2.183 493 D HA -0.167 4.466 4.640 -0.012 0.000 0.205 493 D C 1.507 177.786 176.300 -0.035 0.000 0.962 493 D CA 1.083 55.071 54.000 -0.021 0.000 0.849 493 D CB -0.000 40.837 40.800 0.062 0.000 0.978 493 D HN 0.287 nan 8.370 nan 0.000 0.488 494 D N -0.224 120.203 120.400 0.045 0.000 2.178 494 D HA -0.177 4.456 4.640 -0.012 0.000 0.201 494 D C 1.861 178.190 176.300 0.049 0.000 0.980 494 D CA 0.543 54.606 54.000 0.106 0.000 0.842 494 D CB -0.301 40.625 40.800 0.211 0.000 0.948 494 D HN 0.164 nan 8.370 nan 0.000 0.472 495 F N 0.947 120.707 119.950 -0.318 0.000 2.163 495 F HA 0.023 4.542 4.527 -0.013 0.000 0.297 495 F C 2.275 177.725 175.800 -0.584 0.000 1.094 495 F CA 1.074 58.631 58.000 -0.738 0.000 1.290 495 F CB -0.238 38.024 39.000 -1.229 0.000 1.017 495 F HN -0.180 nan 8.300 nan 0.000 0.483 496 R N 1.148 121.300 120.500 -0.581 0.000 2.073 496 R HA -0.164 4.169 4.340 -0.012 0.000 0.234 496 R C 2.172 178.359 176.300 -0.189 0.000 1.134 496 R CA 1.770 57.580 56.100 -0.483 0.000 0.952 496 R CB -0.380 29.763 30.300 -0.263 0.000 0.850 496 R HN 0.307 nan 8.270 nan 0.000 0.433 497 K N 0.380 120.731 120.400 -0.081 0.000 2.034 497 K HA -0.166 4.147 4.320 -0.012 0.000 0.214 497 K C 2.129 178.719 176.600 -0.017 0.000 1.051 497 K CA 1.959 58.260 56.287 0.024 0.000 0.931 497 K CB -0.097 32.424 32.500 0.035 0.000 0.715 497 K HN 0.142 nan 8.250 nan 0.000 0.446 498 K N 0.008 120.349 120.400 -0.098 0.000 2.228 498 K HA -0.082 4.231 4.320 -0.012 0.000 0.202 498 K C 2.000 178.479 176.600 -0.202 0.000 1.051 498 K CA 0.682 56.930 56.287 -0.066 0.000 0.960 498 K CB -0.175 32.395 32.500 0.118 0.000 0.743 498 K HN 0.154 nan 8.250 nan 0.000 0.458 499 F N 0.232 119.815 119.950 -0.612 0.000 2.186 499 F HA -0.158 4.361 4.527 -0.014 0.000 0.299 499 F C 1.718 177.241 175.800 -0.461 0.000 1.090 499 F CA 1.339 58.904 58.000 -0.725 0.000 1.307 499 F CB -0.198 38.081 39.000 -1.202 0.000 1.019 499 F HN -0.017 nan 8.300 nan 0.000 0.489 500 W N 0.768 121.920 121.300 -0.247 0.000 2.443 500 W HA -0.007 4.648 4.660 -0.008 0.000 0.296 500 W C 2.428 178.776 176.519 -0.285 0.000 1.202 500 W CA 0.890 58.065 57.345 -0.284 0.000 1.312 500 W CB -0.629 28.762 29.460 -0.115 0.000 1.120 500 W HN -0.050 nan 8.180 nan 0.000 0.536 501 E N 0.462 120.676 120.200 0.023 0.000 2.149 501 E HA -0.310 4.033 4.350 -0.012 0.000 0.215 501 E C 1.915 178.456 176.600 -0.098 0.000 1.055 501 E CA 2.126 58.503 56.400 -0.038 0.000 0.870 501 E CB -0.142 29.544 29.700 -0.023 0.000 0.764 501 E HN 0.244 nan 8.360 nan 0.000 0.463 502 E N -0.314 119.777 120.200 -0.181 0.000 2.170 502 E HA -0.069 4.274 4.350 -0.012 0.000 0.191 502 E C 2.233 178.686 176.600 -0.246 0.000 0.981 502 E CA 0.400 56.681 56.400 -0.199 0.000 0.830 502 E CB 0.075 29.640 29.700 -0.225 0.000 0.775 502 E HN 0.158 nan 8.360 nan 0.000 0.470 503 V N 2.059 121.764 119.914 -0.348 0.000 2.594 503 V HA -0.208 3.905 4.120 -0.012 0.000 0.253 503 V C 2.458 178.463 176.094 -0.148 0.000 1.069 503 V CA 2.022 64.137 62.300 -0.308 0.000 1.082 503 V CB -0.547 31.101 31.823 -0.291 0.000 0.680 503 V HN 0.304 nan 8.190 nan 0.000 0.469 504 S N -0.222 115.406 115.700 -0.121 0.000 2.501 504 S HA -0.009 4.453 4.470 -0.012 0.000 0.220 504 S C 1.586 176.158 174.600 -0.046 0.000 0.997 504 S CA 0.155 58.311 58.200 -0.073 0.000 0.919 504 S CB -0.167 62.989 63.200 -0.074 0.000 0.778 504 S HN 0.683 nan 8.310 nan 0.000 0.523 505 K N 1.233 121.594 120.400 -0.064 0.000 2.393 505 K HA 0.140 4.453 4.320 -0.012 0.000 0.193 505 K C 0.008 176.576 176.600 -0.053 0.000 1.026 505 K CA 0.075 56.333 56.287 -0.049 0.000 1.064 505 K CB -0.118 32.352 32.500 -0.049 0.000 0.833 505 K HN 0.354 nan 8.250 nan 0.000 0.521 506 D N 2.845 123.202 120.400 -0.072 0.000 2.339 506 D HA 0.064 4.696 4.640 -0.012 0.000 0.241 506 D C -1.556 174.720 176.300 -0.041 0.000 1.183 506 D CA -2.321 51.633 54.000 -0.076 0.000 0.859 506 D CB 1.555 42.277 40.800 -0.130 0.000 1.067 506 D HN -0.164 nan 8.370 nan 0.000 0.484 507 P HA -0.231 nan 4.420 nan 0.000 0.222 507 P C 0.681 177.980 177.300 -0.003 0.000 1.155 507 P CA 1.373 64.466 63.100 -0.012 0.000 0.890 507 P CB 0.471 32.160 31.700 -0.017 0.000 0.790 508 E N -1.526 118.661 120.200 -0.022 0.000 2.447 508 E HA 0.116 4.459 4.350 -0.012 0.000 0.195 508 E C 2.183 178.786 176.600 0.005 0.000 1.028 508 E CA 0.277 56.667 56.400 -0.015 0.000 0.876 508 E CB -0.189 29.487 29.700 -0.041 0.000 0.885 508 E HN 0.358 nan 8.360 nan 0.000 0.500 509 L N 0.367 121.592 121.223 0.004 0.000 2.269 509 L HA -0.004 4.329 4.340 -0.012 0.000 0.200 509 L C 2.407 179.428 176.870 0.252 0.000 1.069 509 L CA 0.891 55.783 54.840 0.087 0.000 0.804 509 L CB -0.414 41.580 42.059 -0.109 0.000 0.987 509 L HN 0.020 nan 8.230 nan 0.000 0.468 510 S N 1.229 117.021 115.700 0.153 0.000 2.400 510 S HA -0.250 4.213 4.470 -0.012 0.000 0.232 510 S C 1.870 176.593 174.600 0.206 0.000 1.025 510 S CA 1.496 59.817 58.200 0.203 0.000 0.993 510 S CB -0.607 62.645 63.200 0.085 0.000 0.808 510 S HN 0.518 nan 8.310 nan 0.000 0.478 511 K N 1.282 121.755 120.400 0.122 0.000 2.360 511 K HA -0.142 4.170 4.320 -0.012 0.000 0.201 511 K C 1.830 178.468 176.600 0.063 0.000 1.046 511 K CA 1.574 57.909 56.287 0.081 0.000 0.940 511 K CB -0.437 32.088 32.500 0.042 0.000 0.748 511 K HN 0.573 nan 8.250 nan 0.000 0.465 512 Q N -0.112 119.732 119.800 0.073 0.000 2.392 512 Q HA 0.173 4.506 4.340 -0.012 0.000 0.203 512 Q C -0.480 175.262 176.000 -0.429 0.000 0.917 512 Q CA -0.049 55.664 55.803 -0.149 0.000 0.939 512 Q CB 0.193 28.825 28.738 -0.178 0.000 1.063 512 Q HN 0.204 nan 8.270 nan 0.000 0.516 513 F N 1.001 120.986 119.950 0.058 0.000 2.470 513 F HA 0.257 4.775 4.527 -0.015 0.000 0.329 513 F C 0.886 176.701 175.800 0.026 0.000 1.072 513 F CA -1.254 56.770 58.000 0.040 0.000 0.989 513 F CB 1.228 40.252 39.000 0.040 0.000 1.193 513 F HN -0.155 nan 8.300 nan 0.000 0.481 514 S N 2.318 118.124 115.700 0.176 0.000 2.589 514 S HA 0.108 4.571 4.470 -0.012 0.000 0.265 514 S C 1.504 176.170 174.600 0.110 0.000 1.342 514 S CA -0.657 57.608 58.200 0.107 0.000 1.005 514 S CB 0.887 64.133 63.200 0.077 0.000 0.909 514 S HN 0.796 nan 8.310 nan 0.000 0.555 515 R N 1.726 122.266 120.500 0.067 0.000 2.105 515 R HA -0.145 4.188 4.340 -0.012 0.000 0.239 515 R C 1.371 177.694 176.300 0.038 0.000 1.135 515 R CA 2.287 58.415 56.100 0.048 0.000 0.967 515 R CB -1.394 28.925 30.300 0.031 0.000 0.861 515 R HN 0.885 nan 8.270 nan 0.000 0.442 516 N N 0.064 118.787 118.700 0.038 0.000 2.376 516 N HA -0.040 4.693 4.740 -0.012 0.000 0.177 516 N C 1.342 176.860 175.510 0.014 0.000 1.024 516 N CA 0.601 53.663 53.050 0.020 0.000 0.893 516 N CB -0.016 38.481 38.487 0.016 0.000 0.980 516 N HN 0.221 nan 8.380 nan 0.000 0.439 517 N N 0.853 119.581 118.700 0.046 0.000 2.216 517 N HA -0.041 4.691 4.740 -0.012 0.000 0.183 517 N C 0.966 176.452 175.510 -0.039 0.000 1.017 517 N CA 0.937 54.001 53.050 0.024 0.000 0.861 517 N CB -0.242 38.336 38.487 0.150 0.000 0.986 517 N HN 0.350 nan 8.380 nan 0.000 0.428 518 N N 0.514 119.221 118.700 0.012 0.000 2.171 518 N HA -0.127 4.605 4.740 -0.012 0.000 0.184 518 N C 1.212 176.704 175.510 -0.030 0.000 1.021 518 N CA 0.872 53.910 53.050 -0.021 0.000 0.854 518 N CB -0.141 38.361 38.487 0.025 0.000 0.994 518 N HN 0.176 nan 8.380 nan 0.000 0.426 519 D N 0.969 121.361 120.400 -0.013 0.000 2.157 519 D HA -0.190 4.443 4.640 -0.012 0.000 0.191 519 D C 1.860 178.139 176.300 -0.034 0.000 1.004 519 D CA 1.402 55.391 54.000 -0.018 0.000 0.854 519 D CB 0.153 40.947 40.800 -0.009 0.000 0.936 519 D HN 0.199 nan 8.370 nan 0.000 0.446 520 R N -0.740 119.728 120.500 -0.053 0.000 2.066 520 R HA -0.046 4.287 4.340 -0.012 0.000 0.232 520 R C 2.662 178.910 176.300 -0.087 0.000 1.131 520 R CA 1.420 57.476 56.100 -0.074 0.000 0.955 520 R CB -0.334 29.901 30.300 -0.107 0.000 0.851 520 R HN 0.340 nan 8.270 nan 0.000 0.432 521 M N 1.086 120.613 119.600 -0.122 0.000 2.080 521 M HA -0.188 4.284 4.480 -0.012 0.000 0.260 521 M C 2.880 179.163 176.300 -0.028 0.000 1.068 521 M CA 2.333 57.582 55.300 -0.085 0.000 1.109 521 M CB -0.793 31.727 32.600 -0.132 0.000 1.342 521 M HN 0.202 nan 8.290 nan 0.000 0.405 522 K N 0.611 120.989 120.400 -0.036 0.000 2.137 522 K HA -0.210 4.103 4.320 -0.012 0.000 0.216 522 K C 1.652 178.246 176.600 -0.009 0.000 1.052 522 K CA 2.600 58.875 56.287 -0.020 0.000 0.939 522 K CB -2.272 30.217 32.500 -0.019 0.000 0.724 522 K HN 0.591 nan 8.250 nan 0.000 0.465 523 V N -4.472 115.437 119.914 -0.010 0.000 3.483 523 V HA 0.638 4.751 4.120 -0.012 0.000 0.301 523 V C 1.483 177.585 176.094 0.013 0.000 1.389 523 V CA 0.962 63.263 62.300 0.001 0.000 1.101 523 V CB -0.314 31.507 31.823 -0.003 0.000 0.971 523 V HN 1.421 nan 8.190 nan 0.000 0.434 524 G N 0.515 109.330 108.800 0.025 0.000 2.218 524 G HA2 -0.214 3.739 3.960 -0.012 0.000 0.216 524 G HA3 -0.214 3.739 3.960 -0.012 0.000 0.216 524 G C 0.200 175.144 174.900 0.072 0.000 0.994 524 G CA 0.060 45.199 45.100 0.065 0.000 0.637 524 G HN 0.607 nan 8.290 nan 0.000 0.505 525 K N 0.980 121.372 120.400 -0.013 0.000 2.118 525 K HA 0.697 5.010 4.320 -0.012 0.000 0.264 525 K C 0.601 177.032 176.600 -0.282 0.000 1.000 525 K CA 0.080 56.321 56.287 -0.077 0.000 0.929 525 K CB 1.465 33.920 32.500 -0.075 0.000 1.021 525 K HN 0.487 nan 8.250 nan 0.000 0.463 526 A N 3.443 126.025 122.820 -0.397 0.000 2.340 526 A HA 0.325 4.638 4.320 -0.012 0.000 0.268 526 A C -2.148 175.022 177.584 -0.690 0.000 1.100 526 A CA -1.421 50.034 52.037 -0.971 0.000 0.803 526 A CB -0.194 18.514 19.000 -0.486 0.000 1.043 526 A HN 0.464 nan 8.150 nan 0.000 0.488 527 P HA 0.121 nan 4.420 nan 0.000 0.271 527 P C -0.724 176.533 177.300 -0.073 0.000 1.218 527 P CA -0.346 62.540 63.100 -0.358 0.000 0.780 527 P CB 0.555 32.052 31.700 -0.339 0.000 0.901 528 K N 1.578 121.958 120.400 -0.032 0.000 2.448 528 K HA 0.124 4.437 4.320 -0.012 0.000 0.278 528 K C 0.943 177.522 176.600 -0.035 0.000 1.009 528 K CA 0.337 56.597 56.287 -0.045 0.000 0.995 528 K CB -0.008 32.472 32.500 -0.032 0.000 0.917 528 K HN 0.568 nan 8.250 nan 0.000 0.481 529 T N 0.397 114.787 114.554 -0.273 0.000 2.788 529 T HA 0.263 4.605 4.350 -0.012 0.000 0.287 529 T C 0.494 175.104 174.700 -0.149 0.000 1.007 529 T CA -0.736 61.118 62.100 -0.410 0.000 1.005 529 T CB 0.699 69.161 68.868 -0.677 0.000 1.012 529 T HN 0.425 nan 8.240 nan 0.000 0.530 530 R N 1.119 121.566 120.500 -0.088 0.000 2.640 530 R HA 0.112 4.445 4.340 -0.012 0.000 0.270 530 R C 2.093 178.345 176.300 -0.080 0.000 1.024 530 R CA 0.446 56.516 56.100 -0.050 0.000 1.085 530 R CB 0.087 30.373 30.300 -0.023 0.000 0.963 530 R HN 0.985 nan 8.270 nan 0.000 0.426 531 T N -0.252 114.269 114.554 -0.055 0.000 2.699 531 T HA -0.289 4.054 4.350 -0.012 0.000 0.268 531 T C 1.585 176.251 174.700 -0.056 0.000 1.036 531 T CA 1.702 63.769 62.100 -0.055 0.000 1.147 531 T CB -0.270 68.576 68.868 -0.037 0.000 0.862 531 T HN 0.740 nan 8.240 nan 0.000 0.446 532 Q N 1.337 121.110 119.800 -0.046 0.000 2.268 532 Q HA -0.157 4.176 4.340 -0.012 0.000 0.210 532 Q C 1.349 177.316 176.000 -0.055 0.000 0.988 532 Q CA 1.735 57.513 55.803 -0.042 0.000 0.883 532 Q CB -0.455 28.265 28.738 -0.031 0.000 0.911 532 Q HN 0.536 nan 8.270 nan 0.000 0.430 533 D N 0.361 120.710 120.400 -0.084 0.000 2.349 533 D HA 0.126 4.758 4.640 -0.012 0.000 0.214 533 D C -0.157 176.071 176.300 -0.121 0.000 1.063 533 D CA -0.016 53.921 54.000 -0.106 0.000 0.847 533 D CB 0.598 41.302 40.800 -0.160 0.000 0.933 533 D HN 0.024 nan 8.370 nan 0.000 0.513 534 V N 0.809 120.661 119.914 -0.103 0.000 2.843 534 V HA 0.093 4.206 4.120 -0.012 0.000 0.305 534 V C 0.484 176.544 176.094 -0.057 0.000 1.065 534 V CA 0.450 62.697 62.300 -0.089 0.000 1.116 534 V CB 1.564 33.343 31.823 -0.073 0.000 0.968 534 V HN -0.027 nan 8.190 nan 0.000 0.487 535 S N 2.860 118.533 115.700 -0.046 0.000 2.733 535 S HA 0.646 5.108 4.470 -0.012 0.000 0.294 535 S C 0.248 174.835 174.600 -0.023 0.000 1.149 535 S CA 0.360 58.543 58.200 -0.028 0.000 1.034 535 S CB 0.680 63.870 63.200 -0.017 0.000 1.015 535 S HN 1.660 nan 8.310 nan 0.000 0.486 536 G N 4.850 113.637 108.800 -0.021 0.000 2.583 536 G HA2 -0.268 3.685 3.960 -0.012 0.000 0.292 536 G HA3 -0.268 3.685 3.960 -0.012 0.000 0.292 536 G C -0.004 174.885 174.900 -0.020 0.000 1.203 536 G CA 0.408 45.497 45.100 -0.018 0.000 0.987 536 G HN 0.714 nan 8.290 nan 0.000 0.554 537 K N 1.285 121.676 120.400 -0.015 0.000 2.745 537 K HA 0.234 4.546 4.320 -0.012 0.000 0.223 537 K C 0.489 177.081 176.600 -0.014 0.000 1.057 537 K CA 0.161 56.440 56.287 -0.015 0.000 1.217 537 K CB 0.160 32.654 32.500 -0.010 0.000 0.993 537 K HN 0.315 nan 8.250 nan 0.000 0.478 538 R N 0.449 120.938 120.500 -0.018 0.000 2.320 538 R HA 0.105 4.438 4.340 -0.012 0.000 0.319 538 R C 0.564 176.836 176.300 -0.047 0.000 0.969 538 R CA -0.183 55.907 56.100 -0.017 0.000 0.857 538 R CB 1.121 31.422 30.300 0.002 0.000 1.160 538 R HN 0.146 nan 8.270 nan 0.000 0.491 539 T N -2.906 111.611 114.554 -0.061 0.000 2.954 539 T HA 0.047 4.389 4.350 -0.012 0.000 0.252 539 T C 0.884 175.493 174.700 -0.151 0.000 0.983 539 T CA -0.127 61.914 62.100 -0.098 0.000 0.941 539 T CB 0.426 69.251 68.868 -0.072 0.000 1.141 539 T HN 0.368 nan 8.240 nan 0.000 0.500 540 S N 0.810 116.441 115.700 -0.116 0.000 2.654 540 S HA 0.678 5.141 4.470 -0.012 0.000 0.283 540 S C -0.306 174.222 174.600 -0.120 0.000 1.180 540 S CA -0.847 57.274 58.200 -0.132 0.000 1.021 540 S CB 0.157 63.300 63.200 -0.095 0.000 1.018 540 S HN 0.193 nan 8.310 nan 0.000 0.532 541 F N 1.544 121.454 119.950 -0.066 0.000 2.628 541 F HA 0.199 4.725 4.527 -0.002 0.000 0.362 541 F C 1.389 177.295 175.800 0.177 0.000 1.148 541 F CA 0.691 58.717 58.000 0.044 0.000 1.352 541 F CB 0.314 39.354 39.000 0.067 0.000 1.081 541 F HN 0.620 nan 8.300 nan 0.000 0.605 542 E N 2.300 122.759 120.200 0.430 0.000 2.312 542 E HA 0.496 4.839 4.350 -0.012 0.000 0.267 542 E C -1.297 175.440 176.600 0.228 0.000 0.894 542 E CA -0.989 55.605 56.400 0.323 0.000 0.773 542 E CB 2.307 32.175 29.700 0.281 0.000 1.241 542 E HN 0.371 nan 8.360 nan 0.000 0.432 543 L N 2.197 123.531 121.223 0.186 0.000 2.264 543 L HA 0.357 4.690 4.340 -0.012 0.000 0.289 543 L C -0.243 176.661 176.870 0.057 0.000 1.044 543 L CA -0.660 54.223 54.840 0.072 0.000 0.807 543 L CB 0.455 42.518 42.059 0.006 0.000 1.192 543 L HN 0.473 nan 8.230 nan 0.000 0.425 544 H N 3.103 122.078 119.070 -0.158 0.000 2.552 544 H HA 0.575 5.123 4.556 -0.013 0.000 0.311 544 H C -0.442 174.887 175.328 0.003 0.000 1.071 544 H CA -0.493 55.471 56.048 -0.141 0.000 1.307 544 H CB 1.450 31.043 29.762 -0.282 0.000 1.416 544 H HN 0.695 nan 8.280 nan 0.000 0.464 545 A N 4.678 127.229 122.820 -0.448 0.000 2.294 545 A HA 0.163 4.476 4.320 -0.012 0.000 0.316 545 A C 0.946 178.196 177.584 -0.557 0.000 1.359 545 A CA -0.587 51.212 52.037 -0.397 0.000 0.956 545 A CB 0.018 18.787 19.000 -0.385 0.000 1.155 545 A HN 0.962 nan 8.150 nan 0.000 0.544 546 E N 2.092 122.066 120.200 -0.376 0.000 2.516 546 E HA -0.047 4.296 4.350 -0.012 0.000 0.199 546 E C 0.277 176.815 176.600 -0.104 0.000 1.069 546 E CA 0.965 57.261 56.400 -0.173 0.000 0.876 546 E CB -0.206 29.497 29.700 0.004 0.000 0.843 546 E HN 0.714 nan 8.360 nan 0.000 0.530 547 K N -0.425 119.899 120.400 -0.127 0.000 2.536 547 K HA 0.464 4.776 4.320 -0.012 0.000 0.269 547 K C -2.391 174.145 176.600 -0.107 0.000 0.965 547 K CA -1.789 54.444 56.287 -0.090 0.000 0.860 547 K CB 0.532 32.996 32.500 -0.060 0.000 1.423 547 K HN -0.220 nan 8.250 nan 0.000 0.438 556 Y N 2.275 122.500 120.300 -0.126 0.000 2.636 556 Y HA 0.434 4.977 4.550 -0.010 0.000 0.341 556 Y C 0.423 176.196 175.900 -0.213 0.000 1.169 556 Y CA -0.487 57.442 58.100 -0.285 0.000 1.498 556 Y CB 0.451 38.511 38.460 -0.668 0.000 1.362 556 Y HN 0.717 nan 8.280 nan 0.000 0.494 557 D N 3.481 123.867 120.400 -0.023 0.000 2.338 557 D HA 0.043 4.676 4.640 -0.012 0.000 0.255 557 D C 0.643 176.934 176.300 -0.015 0.000 1.237 557 D CA 0.130 54.121 54.000 -0.016 0.000 0.883 557 D CB 0.867 41.654 40.800 -0.022 0.000 1.087 557 D HN 0.548 nan 8.370 nan 0.000 0.485 558 M N 2.005 121.616 119.600 0.018 0.000 2.619 558 M HA -0.028 4.445 4.480 -0.012 0.000 0.251 558 M C 0.623 176.950 176.300 0.043 0.000 1.106 558 M CA 0.380 55.708 55.300 0.047 0.000 1.086 558 M CB 0.338 33.008 32.600 0.117 0.000 1.465 558 M HN 0.280 nan 8.290 nan 0.000 0.506 559 D N 0.459 120.877 120.400 0.030 0.000 2.349 559 D HA 0.021 4.654 4.640 -0.012 0.000 0.215 559 D C 0.261 176.576 176.300 0.026 0.000 1.016 559 D CA 0.772 54.791 54.000 0.032 0.000 0.870 559 D CB 0.024 40.840 40.800 0.026 0.000 0.917 559 D HN 0.403 nan 8.370 nan 0.000 0.524 560 N N -0.302 118.404 118.700 0.009 0.000 2.351 560 N HA 0.253 4.986 4.740 -0.012 0.000 0.254 560 N C -0.594 174.906 175.510 -0.016 0.000 1.241 560 N CA -0.044 53.006 53.050 -0.001 0.000 0.883 560 N CB 1.419 39.891 38.487 -0.024 0.000 1.202 560 N HN -0.021 nan 8.380 nan 0.000 0.512 561 I N 0.974 121.546 120.570 0.005 0.000 2.418 561 I HA 0.346 4.509 4.170 -0.012 0.000 0.287 561 I C -0.145 175.987 176.117 0.026 0.000 1.008 561 I CA -0.544 60.755 61.300 -0.001 0.000 1.104 561 I CB 1.462 39.457 38.000 -0.009 0.000 1.264 561 I HN 0.060 nan 8.210 nan 0.000 0.438 562 S N 5.257 120.988 115.700 0.052 0.000 2.745 562 S HA 0.773 5.236 4.470 -0.012 0.000 0.306 562 S C -0.697 173.926 174.600 0.037 0.000 1.137 562 S CA -0.793 57.449 58.200 0.070 0.000 0.900 562 S CB 2.128 65.388 63.200 0.100 0.000 1.176 562 S HN 0.215 nan 8.310 nan 0.000 0.520 563 V N 1.369 121.320 119.914 0.061 0.000 2.483 563 V HA 0.779 4.892 4.120 -0.012 0.000 0.295 563 V C -0.350 175.786 176.094 0.070 0.000 1.035 563 V CA -0.514 61.826 62.300 0.066 0.000 0.896 563 V CB 1.018 32.860 31.823 0.031 0.000 0.986 563 V HN 1.041 nan 8.190 nan 0.000 0.447 564 V N 0.783 120.784 119.914 0.145 0.000 2.971 564 V HA 0.740 4.853 4.120 -0.012 0.000 0.309 564 V C -0.014 176.233 176.094 0.254 0.000 1.130 564 V CA -0.641 61.742 62.300 0.139 0.000 0.964 564 V CB 1.659 33.475 31.823 -0.013 0.000 1.029 564 V HN 0.919 nan 8.190 nan 0.000 0.427 565 T N 0.689 115.358 114.554 0.191 0.000 2.926 565 T HA 0.345 4.688 4.350 -0.012 0.000 0.307 565 T C -1.470 173.253 174.700 0.038 0.000 1.059 565 T CA -0.701 61.394 62.100 -0.007 0.000 1.122 565 T CB 0.886 69.719 68.868 -0.058 0.000 0.972 565 T HN 0.613 nan 8.240 nan 0.000 0.545 566 P HA -0.169 nan 4.420 nan 0.000 0.218 566 P C 1.320 178.656 177.300 0.059 0.000 1.154 566 P CA 1.510 64.640 63.100 0.051 0.000 0.872 566 P CB 0.080 31.769 31.700 -0.018 0.000 0.790 567 K N -1.401 119.010 120.400 0.019 0.000 2.062 567 K HA -0.084 4.228 4.320 -0.012 0.000 0.205 567 K C 2.320 178.943 176.600 0.040 0.000 1.051 567 K CA 0.888 57.186 56.287 0.018 0.000 0.941 567 K CB -0.236 32.261 32.500 -0.005 0.000 0.719 567 K HN -0.154 nan 8.250 nan 0.000 0.440 568 R N 0.432 120.958 120.500 0.045 0.000 2.081 568 R HA -0.139 4.194 4.340 -0.012 0.000 0.235 568 R C 1.959 178.317 176.300 0.096 0.000 1.131 568 R CA 1.799 57.927 56.100 0.046 0.000 0.960 568 R CB -0.593 29.726 30.300 0.031 0.000 0.856 568 R HN 0.422 nan 8.270 nan 0.000 0.436 569 H N -0.865 118.219 119.070 0.023 0.000 2.353 569 H HA -0.107 4.441 4.556 -0.013 0.000 0.300 569 H C 1.509 176.917 175.328 0.134 0.000 1.090 569 H CA 1.233 57.325 56.048 0.075 0.000 1.327 569 H CB 0.200 30.056 29.762 0.158 0.000 1.383 569 H HN 0.103 nan 8.280 nan 0.000 0.508 570 I N 1.530 122.178 120.570 0.130 0.000 2.118 570 I HA -0.286 3.877 4.170 -0.012 0.000 0.241 570 I C 1.899 178.052 176.117 0.060 0.000 1.070 570 I CA 1.428 62.763 61.300 0.059 0.000 1.327 570 I CB -1.132 36.886 38.000 0.029 0.000 1.034 570 I HN 0.338 nan 8.210 nan 0.000 0.405 571 D N 0.159 120.584 120.400 0.041 0.000 2.219 571 D HA -0.055 4.578 4.640 -0.012 0.000 0.205 571 D C 2.391 178.690 176.300 -0.002 0.000 0.970 571 D CA 0.719 54.729 54.000 0.017 0.000 0.851 571 D CB -0.006 40.797 40.800 0.005 0.000 0.943 571 D HN 0.320 nan 8.370 nan 0.000 0.488 572 I N 0.242 120.794 120.570 -0.030 0.000 2.163 572 I HA -0.231 3.931 4.170 -0.012 0.000 0.240 572 I C 2.192 178.250 176.117 -0.098 0.000 1.081 572 I CA 0.996 62.221 61.300 -0.125 0.000 1.353 572 I CB -0.125 37.686 38.000 -0.315 0.000 1.054 572 I HN 0.128 nan 8.210 nan 0.000 0.407 573 H N 1.232 120.308 119.070 0.010 0.000 2.495 573 H HA 0.015 4.563 4.556 -0.013 0.000 0.287 573 H C 1.472 176.799 175.328 -0.001 0.000 1.033 573 H CA 0.806 56.863 56.048 0.015 0.000 1.307 573 H CB 0.045 29.790 29.762 -0.028 0.000 1.401 573 H HN 0.431 nan 8.280 nan 0.000 0.555 574 R N -0.025 120.532 120.500 0.095 0.000 2.480 574 R HA 0.209 4.542 4.340 -0.012 0.000 0.277 574 R C 0.942 177.258 176.300 0.028 0.000 1.008 574 R CA 0.497 56.627 56.100 0.051 0.000 1.090 574 R CB 0.050 30.370 30.300 0.033 0.000 1.234 574 R HN 0.154 nan 8.270 nan 0.000 0.549 575 G N 1.292 110.104 108.800 0.020 0.000 2.184 575 G HA2 -0.361 3.591 3.960 -0.012 0.000 0.264 575 G HA3 -0.361 3.591 3.960 -0.012 0.000 0.264 575 G C 0.044 174.943 174.900 -0.002 0.000 0.975 575 G CA 0.725 45.828 45.100 0.006 0.000 0.642 575 G HN 0.433 nan 8.290 nan 0.000 0.536 576 K N 0.000 120.399 120.400 -0.002 0.000 2.780 576 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 576 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 576 K CB 0.000 32.500 32.500 0.000 0.000 1.064 576 K HN 0.000 nan 8.250 nan 0.000 0.543