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 3mnm_1_B DATA FIRST_RESID 471 DATA SEQUENCE ARTLVNQSPN LKIEFEISRE SNSVIRIXSF FTNLSSSPIS NLVFLLAVPK DATA SEQUENCE SMSLXLQPQS SNFMIGNAKD GISQEGTIEN APANXXXALX VKWKVNYSVN DATA SEQUENCE STQAEETAVF TLPNV 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 471 A HA 0.000 nan 4.320 nan 0.000 0.244 471 A C 0.000 177.580 177.584 -0.007 0.000 1.274 471 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 471 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 472 R N 0.367 120.850 120.500 -0.028 0.000 2.562 472 R HA 0.654 4.994 4.340 0.000 0.000 0.298 472 R C -1.029 175.265 176.300 -0.009 0.000 0.961 472 R CA -0.531 55.560 56.100 -0.015 0.000 0.881 472 R CB 2.055 32.308 30.300 -0.078 0.000 1.159 472 R HN 0.699 nan 8.270 nan 0.000 0.450 473 T N 3.664 118.235 114.554 0.028 0.000 2.743 473 T HA 0.122 4.472 4.350 0.000 0.000 0.293 473 T C 0.174 174.809 174.700 -0.109 0.000 0.945 473 T CA -0.558 61.542 62.100 -0.000 0.000 1.030 473 T CB 0.723 69.645 68.868 0.091 0.000 0.912 473 T HN 0.147 nan 8.240 nan 0.000 0.483 474 L N 5.286 126.421 121.223 -0.147 0.000 2.455 474 L HA 0.172 4.513 4.340 0.000 0.000 0.272 474 L C 0.674 177.318 176.870 -0.376 0.000 1.174 474 L CA 0.543 55.245 54.840 -0.231 0.000 0.869 474 L CB 0.682 42.638 42.059 -0.171 0.000 1.130 474 L HN 0.546 nan 8.230 nan 0.000 0.474 475 V N 4.865 124.454 119.914 -0.542 0.000 2.908 475 V HA 0.199 4.320 4.120 0.000 0.000 0.240 475 V C 0.429 176.214 176.094 -0.515 0.000 1.117 475 V CA 0.320 62.140 62.300 -0.799 0.000 1.133 475 V CB 0.118 31.191 31.823 -1.251 0.000 0.857 475 V HN 0.882 nan 8.190 nan 0.000 0.478 476 N N -0.504 117.958 118.700 -0.397 0.000 2.636 476 N HA 0.363 5.103 4.740 0.000 0.000 0.261 476 N C -1.391 174.039 175.510 -0.133 0.000 1.195 476 N CA -0.448 52.502 53.050 -0.166 0.000 0.902 476 N CB 1.997 40.489 38.487 0.008 0.000 1.627 476 N HN 0.182 nan 8.380 nan 0.000 0.491 477 Q N 1.762 121.533 119.800 -0.049 0.000 2.294 477 Q HA 0.556 4.896 4.340 0.000 0.000 0.264 477 Q C -1.294 174.719 176.000 0.021 0.000 0.992 477 Q CA -0.539 55.245 55.803 -0.032 0.000 0.747 477 Q CB 0.828 29.536 28.738 -0.050 0.000 1.262 477 Q HN 0.731 nan 8.270 nan 0.000 0.452 478 S N 2.266 117.998 115.700 0.053 0.000 2.748 478 S HA 0.615 5.085 4.470 0.000 0.000 0.299 478 S C -1.966 172.675 174.600 0.068 0.000 1.119 478 S CA -1.095 57.155 58.200 0.084 0.000 0.997 478 S CB 0.913 64.204 63.200 0.151 0.000 1.223 478 S HN 0.520 nan 8.310 nan 0.000 0.541 479 P HA 0.046 nan 4.420 nan 0.000 0.220 479 P C 0.527 177.871 177.300 0.073 0.000 1.148 479 P CA 1.060 64.199 63.100 0.064 0.000 0.803 479 P CB -0.051 31.689 31.700 0.066 0.000 0.782 480 N N -1.708 117.059 118.700 0.112 0.000 2.397 480 N HA 0.131 4.871 4.740 0.000 0.000 0.190 480 N C 0.081 175.610 175.510 0.031 0.000 1.099 480 N CA 0.139 53.256 53.050 0.110 0.000 0.876 480 N CB 0.625 39.260 38.487 0.247 0.000 1.143 480 N HN 0.120 nan 8.380 nan 0.000 0.468 481 L N 0.826 122.067 121.223 0.030 0.000 2.464 481 L HA 0.391 4.731 4.340 0.000 0.000 0.266 481 L C -0.994 175.855 176.870 -0.036 0.000 0.965 481 L CA -0.551 54.262 54.840 -0.045 0.000 0.833 481 L CB 2.127 44.112 42.059 -0.123 0.000 1.296 481 L HN -0.200 nan 8.230 nan 0.000 0.405 482 K N 5.711 126.066 120.400 -0.075 0.000 2.235 482 K HA 0.664 4.985 4.320 0.000 0.000 0.266 482 K C -1.455 175.005 176.600 -0.234 0.000 0.980 482 K CA -0.515 55.694 56.287 -0.129 0.000 0.849 482 K CB 0.972 33.405 32.500 -0.112 0.000 1.098 482 K HN 0.710 nan 8.250 nan 0.000 0.445 483 I N 3.603 123.953 120.570 -0.368 0.000 2.406 483 I HA 0.295 4.465 4.170 0.000 0.000 0.290 483 I C -0.549 175.229 176.117 -0.566 0.000 0.999 483 I CA -0.709 60.201 61.300 -0.649 0.000 1.124 483 I CB 1.969 39.435 38.000 -0.890 0.000 1.289 483 I HN 0.608 nan 8.210 nan 0.000 0.441 484 E N 5.562 125.489 120.200 -0.455 0.000 2.288 484 E HA 0.571 4.921 4.350 0.000 0.000 0.268 484 E C -1.464 175.149 176.600 0.022 0.000 0.885 484 E CA -0.670 55.578 56.400 -0.255 0.000 0.767 484 E CB 2.970 32.597 29.700 -0.122 0.000 1.220 484 E HN 0.374 nan 8.360 nan 0.000 0.427 485 F N 1.113 121.021 119.950 -0.069 0.000 2.469 485 F HA 0.312 4.839 4.527 0.001 0.000 0.332 485 F C 0.423 176.270 175.800 0.079 0.000 1.103 485 F CA -0.976 57.030 58.000 0.011 0.000 0.979 485 F CB 1.718 40.745 39.000 0.046 0.000 1.137 485 F HN 0.253 nan 8.300 nan 0.000 0.463 486 E N 4.483 124.882 120.200 0.332 0.000 2.115 486 E HA 0.345 4.695 4.350 0.000 0.000 0.282 486 E C -0.734 175.951 176.600 0.141 0.000 0.987 486 E CA -0.422 56.111 56.400 0.222 0.000 0.797 486 E CB 1.531 31.396 29.700 0.276 0.000 1.086 486 E HN 0.282 nan 8.360 nan 0.000 0.397 487 I N 2.620 123.264 120.570 0.123 0.000 2.465 487 I HA 0.313 4.484 4.170 0.000 0.000 0.291 487 I C 0.119 176.271 176.117 0.059 0.000 1.014 487 I CA -0.517 60.833 61.300 0.084 0.000 1.093 487 I CB 1.323 39.393 38.000 0.117 0.000 1.267 487 I HN 0.463 nan 8.210 nan 0.000 0.431 488 S N 5.669 121.391 115.700 0.037 0.000 2.596 488 S HA 0.654 5.124 4.470 0.000 0.000 0.270 488 S C -0.854 173.757 174.600 0.018 0.000 1.155 488 S CA -1.047 57.170 58.200 0.029 0.000 0.827 488 S CB 2.789 66.006 63.200 0.028 0.000 1.130 488 S HN 0.664 nan 8.310 nan 0.000 0.467 489 R N 0.290 120.800 120.500 0.016 0.000 2.312 489 R HA 0.441 4.781 4.340 0.000 0.000 0.311 489 R C 0.443 176.748 176.300 0.007 0.000 1.004 489 R CA -0.321 55.785 56.100 0.010 0.000 0.902 489 R CB 0.763 31.070 30.300 0.011 0.000 1.073 489 R HN 0.892 nan 8.270 nan 0.000 0.457 490 E N 1.267 121.469 120.200 0.004 0.000 2.251 490 E HA 0.040 4.390 4.350 0.000 0.000 0.194 490 E C -0.091 176.510 176.600 0.002 0.000 0.964 490 E CA 0.599 57.001 56.400 0.003 0.000 0.868 490 E CB 0.598 30.298 29.700 -0.000 0.000 0.828 490 E HN 0.737 nan 8.360 nan 0.000 0.481 491 S N -2.054 113.647 115.700 0.002 0.000 2.724 491 S HA 0.243 4.713 4.470 0.000 0.000 0.278 491 S C 0.629 175.230 174.600 0.002 0.000 1.190 491 S CA -0.136 58.065 58.200 0.002 0.000 0.860 491 S CB 0.338 63.538 63.200 0.001 0.000 1.206 491 S HN 0.101 nan 8.310 nan 0.000 0.507 492 N N 0.242 118.943 118.700 0.002 0.000 2.430 492 N HA -0.002 4.738 4.740 0.000 0.000 0.186 492 N C 1.447 176.957 175.510 0.001 0.000 1.032 492 N CA 1.857 54.908 53.050 0.002 0.000 0.893 492 N CB -0.600 37.888 38.487 0.002 0.000 0.957 492 N HN 1.308 nan 8.380 nan 0.000 0.442 493 S N -2.426 113.274 115.700 0.000 0.000 2.847 493 S HA 0.466 4.936 4.470 0.000 0.000 0.254 493 S C -0.364 174.234 174.600 -0.003 0.000 1.039 493 S CA -0.169 58.030 58.200 -0.001 0.000 1.113 493 S CB -0.099 63.100 63.200 -0.002 0.000 1.092 493 S HN 0.195 nan 8.310 nan 0.000 0.620 494 V N 3.002 122.914 119.914 -0.003 0.000 2.540 494 V HA 0.562 4.682 4.120 0.000 0.000 0.302 494 V C -0.809 175.282 176.094 -0.005 0.000 1.035 494 V CA -0.746 61.551 62.300 -0.005 0.000 0.873 494 V CB 1.698 33.517 31.823 -0.005 0.000 0.992 494 V HN 0.408 nan 8.190 nan 0.000 0.428 495 I N 4.281 124.846 120.570 -0.008 0.000 2.441 495 I HA 0.503 4.674 4.170 0.000 0.000 0.295 495 I C 0.216 176.322 176.117 -0.018 0.000 0.994 495 I CA -0.517 60.778 61.300 -0.008 0.000 1.144 495 I CB 1.888 39.883 38.000 -0.008 0.000 1.314 495 I HN 0.641 nan 8.210 nan 0.000 0.445 496 R N 6.477 126.969 120.500 -0.014 0.000 2.297 496 R HA 0.660 5.000 4.340 0.000 0.000 0.308 496 R C -1.085 175.192 176.300 -0.039 0.000 1.029 496 R CA -0.219 55.867 56.100 -0.023 0.000 0.929 496 R CB 1.422 31.717 30.300 -0.008 0.000 1.046 496 R HN 0.733 nan 8.270 nan 0.000 0.461 500 F N 1.445 121.189 119.950 -0.344 0.000 2.518 500 F HA 0.715 5.242 4.527 0.000 0.000 0.323 500 F C -0.769 174.717 175.800 -0.524 0.000 1.129 500 F CA -0.759 57.081 58.000 -0.266 0.000 0.920 500 F CB 1.541 40.445 39.000 -0.159 0.000 1.160 500 F HN 0.600 nan 8.300 nan 0.000 0.440 501 F N 1.197 121.127 119.950 -0.034 0.000 2.444 501 F HA 0.572 5.099 4.527 0.001 0.000 0.342 501 F C 0.169 175.920 175.800 -0.080 0.000 1.121 501 F CA -0.708 57.218 58.000 -0.124 0.000 0.997 501 F CB 2.070 40.953 39.000 -0.196 0.000 1.130 501 F HN 0.236 nan 8.300 nan 0.000 0.454 502 T N 2.651 117.223 114.554 0.029 0.000 2.812 502 T HA 0.192 4.542 4.350 0.000 0.000 0.282 502 T C -0.677 174.007 174.700 -0.027 0.000 0.990 502 T CA -0.802 61.294 62.100 -0.007 0.000 0.960 502 T CB 0.961 69.804 68.868 -0.041 0.000 0.948 502 T HN 0.362 nan 8.240 nan 0.000 0.438 503 N N 3.043 121.726 118.700 -0.029 0.000 2.430 503 N HA 0.202 4.942 4.740 0.000 0.000 0.265 503 N C 0.553 176.048 175.510 -0.025 0.000 1.100 503 N CA -0.392 52.634 53.050 -0.039 0.000 0.961 503 N CB 0.483 38.951 38.487 -0.033 0.000 1.075 503 N HN 0.554 nan 8.380 nan 0.000 0.478 504 L N 0.912 122.123 121.223 -0.020 0.000 2.607 504 L HA 0.194 4.534 4.340 0.000 0.000 0.228 504 L C 0.988 177.863 176.870 0.009 0.000 1.123 504 L CA -0.037 54.799 54.840 -0.007 0.000 0.890 504 L CB -0.090 41.967 42.059 -0.003 0.000 1.103 504 L HN 0.381 nan 8.230 nan 0.000 0.468 505 S N -0.540 115.170 115.700 0.016 0.000 2.616 505 S HA 0.158 4.629 4.470 0.000 0.000 0.277 505 S C 1.332 175.945 174.600 0.022 0.000 1.234 505 S CA -0.205 58.014 58.200 0.030 0.000 1.028 505 S CB 1.476 64.707 63.200 0.053 0.000 0.988 505 S HN 0.294 nan 8.310 nan 0.000 0.522 506 S N 2.552 118.265 115.700 0.023 0.000 2.515 506 S HA 0.102 4.573 4.470 0.000 0.000 0.231 506 S C 0.651 175.266 174.600 0.025 0.000 0.987 506 S CA -0.041 58.170 58.200 0.019 0.000 0.936 506 S CB -0.196 63.015 63.200 0.017 0.000 0.766 506 S HN 0.459 nan 8.310 nan 0.000 0.528 507 S N 3.421 119.141 115.700 0.034 0.000 2.617 507 S HA 0.548 5.018 4.470 0.000 0.000 0.283 507 S C -2.656 171.973 174.600 0.049 0.000 1.189 507 S CA -1.346 56.879 58.200 0.043 0.000 1.036 507 S CB 1.272 64.503 63.200 0.051 0.000 1.014 507 S HN 0.299 nan 8.310 nan 0.000 0.522 508 P HA 0.282 nan 4.420 nan 0.000 0.275 508 P C -0.939 176.413 177.300 0.087 0.000 1.228 508 P CA -0.186 62.955 63.100 0.067 0.000 0.786 508 P CB 0.426 32.176 31.700 0.084 0.000 0.927 509 I N 2.059 122.675 120.570 0.077 0.000 2.336 509 I HA 0.204 4.374 4.170 0.000 0.000 0.292 509 I C 0.931 177.130 176.117 0.135 0.000 0.991 509 I CA -0.038 61.321 61.300 0.098 0.000 1.227 509 I CB 1.299 39.279 38.000 -0.034 0.000 1.366 509 I HN 0.429 nan 8.210 nan 0.000 0.466 510 S N 4.246 120.045 115.700 0.165 0.000 2.671 510 S HA 0.488 4.958 4.470 0.000 0.000 0.299 510 S C 0.006 174.689 174.600 0.138 0.000 1.116 510 S CA -0.781 57.508 58.200 0.149 0.000 0.912 510 S CB 1.709 64.963 63.200 0.090 0.000 1.130 510 S HN 0.680 nan 8.310 nan 0.000 0.501 511 N N -0.363 118.389 118.700 0.087 0.000 2.735 511 N HA -0.154 4.586 4.740 0.000 0.000 0.248 511 N C -0.679 174.897 175.510 0.110 0.000 1.083 511 N CA 0.618 53.710 53.050 0.071 0.000 0.703 511 N CB -1.630 36.891 38.487 0.056 0.000 1.005 511 N HN 0.792 nan 8.380 nan 0.000 0.550 512 L N 0.338 121.624 121.223 0.105 0.000 2.361 512 L HA 0.282 4.622 4.340 0.000 0.000 0.278 512 L C -0.213 176.689 176.870 0.054 0.000 1.113 512 L CA -0.279 54.614 54.840 0.089 0.000 0.849 512 L CB 0.684 42.711 42.059 -0.053 0.000 1.155 512 L HN -0.071 nan 8.230 nan 0.000 0.452 513 V N 6.599 126.584 119.914 0.119 0.000 2.407 513 V HA 0.326 4.446 4.120 0.000 0.000 0.291 513 V C -0.546 175.682 176.094 0.223 0.000 1.018 513 V CA -0.430 61.944 62.300 0.125 0.000 0.842 513 V CB 1.347 33.233 31.823 0.105 0.000 0.996 513 V HN 0.566 nan 8.190 nan 0.000 0.426 514 F N 6.063 126.033 119.950 0.034 0.000 2.436 514 F HA 0.790 5.317 4.527 0.000 0.000 0.340 514 F C -0.746 175.153 175.800 0.164 0.000 1.113 514 F CA -0.788 57.294 58.000 0.136 0.000 1.022 514 F CB 1.582 40.651 39.000 0.116 0.000 1.128 514 F HN 0.436 nan 8.300 nan 0.000 0.466 515 L N 7.515 128.504 121.223 -0.389 0.000 2.381 515 L HA 0.672 5.012 4.340 0.000 0.000 0.274 515 L C -2.141 174.458 176.870 -0.451 0.000 0.988 515 L CA -0.730 53.941 54.840 -0.281 0.000 0.824 515 L CB 1.627 43.632 42.059 -0.091 0.000 1.263 515 L HN 0.667 nan 8.230 nan 0.000 0.410 516 L N 4.934 125.994 121.223 -0.272 0.000 2.386 516 L HA 0.985 5.325 4.340 0.000 0.000 0.271 516 L C -1.081 175.776 176.870 -0.022 0.000 0.993 516 L CA -0.149 54.615 54.840 -0.127 0.000 0.819 516 L CB 1.875 43.909 42.059 -0.042 0.000 1.294 516 L HN 0.782 nan 8.230 nan 0.000 0.414 517 A N 4.210 127.044 122.820 0.023 0.000 2.414 517 A HA 0.847 5.167 4.320 0.000 0.000 0.306 517 A C -1.022 176.575 177.584 0.022 0.000 1.054 517 A CA -0.121 51.924 52.037 0.012 0.000 0.724 517 A CB 1.687 20.688 19.000 0.001 0.000 1.267 517 A HN 1.173 nan 8.150 nan 0.000 0.418 518 V N -0.884 119.034 119.914 0.006 0.000 3.204 518 V HA 0.849 4.970 4.120 0.000 0.000 0.316 518 V C -2.758 173.332 176.094 -0.007 0.000 1.160 518 V CA -2.416 59.883 62.300 -0.001 0.000 1.044 518 V CB 0.483 32.302 31.823 -0.007 0.000 1.136 518 V HN 0.689 nan 8.190 nan 0.000 0.455 519 P HA 0.311 nan 4.420 nan 0.000 0.268 519 P C 0.854 178.148 177.300 -0.009 0.000 1.208 519 P CA 0.531 63.624 63.100 -0.011 0.000 0.777 519 P CB 0.427 32.119 31.700 -0.013 0.000 0.875 520 K N 0.960 121.355 120.400 -0.008 0.000 2.152 520 K HA -0.178 4.142 4.320 0.000 0.000 0.206 520 K C 1.946 178.542 176.600 -0.006 0.000 1.048 520 K CA 2.321 58.604 56.287 -0.007 0.000 0.933 520 K CB -1.703 30.793 32.500 -0.006 0.000 0.721 520 K HN 0.664 nan 8.250 nan 0.000 0.447 521 S N -0.464 115.232 115.700 -0.006 0.000 2.481 521 S HA 0.107 4.577 4.470 0.000 0.000 0.231 521 S C 1.080 175.676 174.600 -0.006 0.000 0.996 521 S CA 0.414 58.610 58.200 -0.006 0.000 0.942 521 S CB -0.434 62.762 63.200 -0.005 0.000 0.768 521 S HN 0.591 nan 8.310 nan 0.000 0.520 522 M N 0.858 120.454 119.600 -0.007 0.000 2.706 522 M HA 0.492 4.972 4.480 0.000 0.000 0.304 522 M C -0.377 175.918 176.300 -0.008 0.000 1.217 522 M CA -0.530 54.765 55.300 -0.008 0.000 0.922 522 M CB 1.955 34.549 32.600 -0.010 0.000 1.637 522 M HN 0.068 nan 8.290 nan 0.000 0.492 523 S N 1.275 116.970 115.700 -0.008 0.000 2.707 523 S HA 0.579 5.049 4.470 0.000 0.000 0.303 523 S C -1.204 173.389 174.600 -0.010 0.000 1.132 523 S CA -0.714 57.482 58.200 -0.008 0.000 1.046 523 S CB 0.790 63.986 63.200 -0.007 0.000 1.004 523 S HN 0.523 nan 8.310 nan 0.000 0.483 527 Q N 1.802 121.600 119.800 -0.003 0.000 2.382 527 Q HA 0.389 4.729 4.340 0.000 0.000 0.229 527 Q C -2.265 173.739 176.000 0.007 0.000 1.006 527 Q CA -1.626 54.175 55.803 -0.003 0.000 0.916 527 Q CB 0.406 29.136 28.738 -0.014 0.000 1.235 527 Q HN 0.245 nan 8.270 nan 0.000 0.512 528 P HA -0.029 nan 4.420 nan 0.000 0.267 528 P C -0.456 176.850 177.300 0.010 0.000 1.200 528 P CA 0.093 63.202 63.100 0.014 0.000 0.772 528 P CB 0.421 32.128 31.700 0.012 0.000 0.855 529 Q N 1.037 120.848 119.800 0.019 0.000 2.315 529 Q HA -0.020 4.321 4.340 0.000 0.000 0.289 529 Q C 1.314 177.307 176.000 -0.012 0.000 1.044 529 Q CA 0.338 56.141 55.803 0.000 0.000 0.920 529 Q CB 0.445 29.181 28.738 -0.004 0.000 1.214 529 Q HN 0.558 nan 8.270 nan 0.000 0.392 530 S N 1.483 117.164 115.700 -0.032 0.000 2.399 530 S HA -0.051 4.419 4.470 0.000 0.000 0.231 530 S C 0.808 175.396 174.600 -0.020 0.000 1.022 530 S CA 0.846 59.028 58.200 -0.029 0.000 0.983 530 S CB 0.264 63.437 63.200 -0.044 0.000 0.803 530 S HN 0.470 nan 8.310 nan 0.000 0.480 531 S N 0.592 116.276 115.700 -0.026 0.000 2.661 531 S HA 0.417 4.887 4.470 0.000 0.000 0.268 531 S C -0.951 173.685 174.600 0.061 0.000 1.162 531 S CA -0.300 57.921 58.200 0.034 0.000 0.817 531 S CB 0.575 63.702 63.200 -0.122 0.000 1.141 531 S HN 0.653 nan 8.310 nan 0.000 0.477 532 N N 0.117 118.973 118.700 0.261 0.000 2.238 532 N HA 0.345 5.085 4.740 0.000 0.000 0.235 532 N C -0.407 175.298 175.510 0.325 0.000 1.209 532 N CA -0.569 52.594 53.050 0.187 0.000 0.879 532 N CB 0.258 38.816 38.487 0.118 0.000 1.136 532 N HN 0.448 nan 8.380 nan 0.000 0.517 533 F N -0.157 119.763 119.950 -0.051 0.000 2.619 533 F HA 0.683 5.210 4.527 0.000 0.000 0.308 533 F C -1.236 174.543 175.800 -0.034 0.000 1.097 533 F CA -1.468 56.512 58.000 -0.033 0.000 0.953 533 F CB 1.589 40.582 39.000 -0.012 0.000 1.287 533 F HN -0.189 nan 8.300 nan 0.000 0.446 534 M N 3.209 122.802 119.600 -0.011 0.000 2.421 534 M HA 0.630 5.110 4.480 0.000 0.000 0.287 534 M C -1.113 175.175 176.300 -0.020 0.000 1.183 534 M CA -0.998 54.241 55.300 -0.102 0.000 0.916 534 M CB 2.428 34.967 32.600 -0.103 0.000 1.701 534 M HN 0.737 nan 8.290 nan 0.000 0.470 535 I N 0.515 121.065 120.570 -0.033 0.000 3.381 535 I HA 0.528 4.698 4.170 0.000 0.000 0.275 535 I C 0.998 177.116 176.117 0.001 0.000 1.252 535 I CA -0.178 61.124 61.300 0.003 0.000 1.292 535 I CB -0.155 37.842 38.000 -0.005 0.000 1.396 535 I HN 0.859 nan 8.210 nan 0.000 0.637 536 G N 1.196 110.003 108.800 0.012 0.000 2.265 536 G HA2 0.056 4.017 3.960 0.000 0.000 0.240 536 G HA3 0.056 4.017 3.960 0.000 0.000 0.240 536 G C 0.295 175.194 174.900 -0.002 0.000 1.270 536 G CA 0.192 45.297 45.100 0.009 0.000 0.901 536 G HN 0.998 nan 8.290 nan 0.000 0.507 537 N N -1.069 117.629 118.700 -0.005 0.000 2.778 537 N HA -0.218 4.522 4.740 0.000 0.000 0.249 537 N C 0.698 176.197 175.510 -0.018 0.000 1.069 537 N CA 0.380 53.423 53.050 -0.011 0.000 0.831 537 N CB -1.016 37.465 38.487 -0.009 0.000 1.142 537 N HN 1.027 nan 8.380 nan 0.000 0.573 538 A N 0.793 123.600 122.820 -0.021 0.000 2.524 538 A HA 0.163 4.484 4.320 0.000 0.000 0.250 538 A C 0.466 178.037 177.584 -0.022 0.000 1.078 538 A CA 0.489 52.510 52.037 -0.027 0.000 0.761 538 A CB 0.318 19.294 19.000 -0.038 0.000 1.012 538 A HN 0.235 nan 8.150 nan 0.000 0.500 539 K N 2.290 122.676 120.400 -0.023 0.000 2.276 539 K HA 0.263 4.584 4.320 0.000 0.000 0.285 539 K C -0.699 175.902 176.600 0.000 0.000 1.062 539 K CA -0.369 55.904 56.287 -0.024 0.000 0.918 539 K CB 0.545 33.021 32.500 -0.040 0.000 1.055 539 K HN 0.706 nan 8.250 nan 0.000 0.477 540 D N 2.137 122.557 120.400 0.033 0.000 2.708 540 D HA -0.156 4.484 4.640 0.000 0.000 0.236 540 D C 0.989 177.347 176.300 0.096 0.000 1.146 540 D CA 1.149 55.228 54.000 0.132 0.000 0.662 540 D CB -1.235 39.654 40.800 0.149 0.000 1.059 540 D HN 0.943 nan 8.370 nan 0.000 0.428 541 G N -0.812 108.015 108.800 0.046 0.000 2.443 541 G HA2 0.111 4.071 3.960 0.000 0.000 0.219 541 G HA3 0.111 4.071 3.960 0.000 0.000 0.219 541 G C 0.793 175.673 174.900 -0.034 0.000 1.131 541 G CA 0.369 45.457 45.100 -0.019 0.000 0.775 541 G HN 0.469 nan 8.290 nan 0.000 0.547 542 I N 0.162 120.754 120.570 0.036 0.000 2.647 542 I HA 0.456 4.626 4.170 0.000 0.000 0.295 542 I C -0.557 175.636 176.117 0.127 0.000 1.078 542 I CA -0.756 60.546 61.300 0.004 0.000 1.048 542 I CB 2.694 40.601 38.000 -0.154 0.000 1.239 542 I HN 0.103 nan 8.210 nan 0.000 0.421 543 S N 4.173 119.880 115.700 0.012 0.000 2.618 543 S HA 0.712 5.183 4.470 0.000 0.000 0.277 543 S C -1.147 173.400 174.600 -0.088 0.000 1.138 543 S CA -0.775 57.363 58.200 -0.104 0.000 0.844 543 S CB 2.378 65.361 63.200 -0.361 0.000 1.127 543 S HN 0.672 nan 8.310 nan 0.000 0.474 544 Q N 0.264 119.983 119.800 -0.134 0.000 2.263 544 Q HA 0.377 4.717 4.340 0.000 0.000 0.262 544 Q C -1.655 174.265 176.000 -0.134 0.000 0.984 544 Q CA -0.260 55.501 55.803 -0.070 0.000 0.813 544 Q CB 1.822 30.596 28.738 0.061 0.000 1.299 544 Q HN 0.813 nan 8.270 nan 0.000 0.428 545 E N 1.456 121.591 120.200 -0.109 0.000 2.242 545 E HA 0.748 5.098 4.350 0.000 0.000 0.275 545 E C -0.403 176.156 176.600 -0.069 0.000 1.002 545 E CA -0.527 55.809 56.400 -0.108 0.000 0.841 545 E CB 1.848 31.498 29.700 -0.083 0.000 1.109 545 E HN 0.760 nan 8.360 nan 0.000 0.394 546 G N 0.525 109.279 108.800 -0.076 0.000 2.548 546 G HA2 0.499 4.460 3.960 0.000 0.000 0.301 546 G HA3 0.499 4.460 3.960 0.000 0.000 0.301 546 G C -1.081 173.786 174.900 -0.055 0.000 1.349 546 G CA -0.531 44.537 45.100 -0.054 0.000 0.792 546 G HN 0.483 nan 8.290 nan 0.000 0.481 547 T N -2.139 112.390 114.554 -0.041 0.000 2.906 547 T HA 0.762 5.112 4.350 0.000 0.000 0.295 547 T C -0.803 173.877 174.700 -0.033 0.000 1.075 547 T CA -0.701 61.377 62.100 -0.036 0.000 1.005 547 T CB 1.944 70.798 68.868 -0.023 0.000 1.136 547 T HN 0.565 nan 8.240 nan 0.000 0.498 548 I N 1.479 122.031 120.570 -0.030 0.000 2.418 548 I HA 0.405 4.576 4.170 0.000 0.000 0.287 548 I C 0.078 176.186 176.117 -0.016 0.000 1.008 548 I CA -0.752 60.533 61.300 -0.024 0.000 1.104 548 I CB 1.816 39.800 38.000 -0.027 0.000 1.264 548 I HN 0.681 nan 8.210 nan 0.000 0.438 549 E N 2.542 122.735 120.200 -0.013 0.000 2.232 549 E HA 0.266 4.616 4.350 0.000 0.000 0.265 549 E C -0.054 176.541 176.600 -0.008 0.000 1.001 549 E CA -0.622 55.773 56.400 -0.009 0.000 0.870 549 E CB 1.085 30.781 29.700 -0.008 0.000 1.175 549 E HN 0.557 nan 8.360 nan 0.000 0.407 550 N N -0.729 117.968 118.700 -0.006 0.000 2.740 550 N HA -0.178 4.562 4.740 0.000 0.000 0.248 550 N C -0.779 174.728 175.510 -0.005 0.000 1.062 550 N CA 0.614 53.661 53.050 -0.005 0.000 0.704 550 N CB -1.390 37.094 38.487 -0.005 0.000 0.968 550 N HN 0.602 nan 8.380 nan 0.000 0.547 551 A N -1.119 121.697 122.820 -0.005 0.000 3.064 551 A HA 0.604 4.924 4.320 0.000 0.000 0.339 551 A C -2.289 175.293 177.584 -0.002 0.000 1.078 551 A CA -1.367 50.667 52.037 -0.005 0.000 0.869 551 A CB 0.532 19.528 19.000 -0.007 0.000 1.067 551 A HN 0.275 nan 8.150 nan 0.000 0.480 552 P HA 0.208 nan 4.420 nan 0.000 0.268 552 P C 0.382 177.683 177.300 0.002 0.000 1.208 552 P CA 0.227 63.328 63.100 0.001 0.000 0.777 552 P CB 0.653 32.353 31.700 0.000 0.000 0.875 553 A N 1.654 124.476 122.820 0.004 0.000 2.462 553 A HA 0.472 4.792 4.320 0.000 0.000 0.243 553 A C 0.910 178.498 177.584 0.006 0.000 1.076 553 A CA 0.879 52.919 52.037 0.006 0.000 0.773 553 A CB -1.588 17.416 19.000 0.007 0.000 1.010 553 A HN 1.014 nan 8.150 nan 0.000 0.493 562 K N 3.055 123.519 120.400 0.106 0.000 2.345 562 K HA 0.803 5.123 4.320 0.000 0.000 0.255 562 K C -0.948 175.750 176.600 0.164 0.000 0.934 562 K CA -0.122 56.207 56.287 0.071 0.000 0.801 562 K CB 2.100 34.597 32.500 -0.005 0.000 1.137 562 K HN 1.284 nan 8.250 nan 0.000 0.424 563 W N 0.899 122.264 121.300 0.108 0.000 2.950 563 W HA 0.738 5.399 4.660 0.000 0.000 0.340 563 W C -1.001 175.540 176.519 0.036 0.000 1.139 563 W CA -1.044 56.316 57.345 0.025 0.000 1.188 563 W CB 1.250 30.840 29.460 0.215 0.000 1.426 563 W HN 0.618 nan 8.180 nan 0.000 0.531 564 K N 1.742 122.292 120.400 0.249 0.000 2.501 564 K HA 0.589 4.909 4.320 0.000 0.000 0.252 564 K C -2.338 174.536 176.600 0.457 0.000 0.934 564 K CA -0.658 55.768 56.287 0.231 0.000 0.797 564 K CB 3.203 35.735 32.500 0.053 0.000 1.270 564 K HN 0.457 nan 8.250 nan 0.000 0.431 565 V N 3.394 123.666 119.914 0.596 0.000 2.656 565 V HA 0.525 4.646 4.120 0.000 0.000 0.307 565 V C -1.656 174.685 176.094 0.410 0.000 1.051 565 V CA -0.665 61.997 62.300 0.603 0.000 0.893 565 V CB 2.016 34.324 31.823 0.808 0.000 0.999 565 V HN 0.927 nan 8.190 nan 0.000 0.426 566 N N 4.660 123.553 118.700 0.321 0.000 2.284 566 N HA 0.845 5.586 4.740 0.000 0.000 0.300 566 N C -1.570 174.102 175.510 0.271 0.000 1.047 566 N CA -0.436 52.725 53.050 0.186 0.000 0.821 566 N CB 1.903 40.450 38.487 0.100 0.000 1.337 566 N HN 0.761 nan 8.380 nan 0.000 0.482 567 Y N -1.956 118.395 120.300 0.084 0.000 2.750 567 Y HA 0.712 5.263 4.550 0.000 0.000 0.335 567 Y C -1.115 174.818 175.900 0.054 0.000 1.252 567 Y CA -1.230 56.908 58.100 0.064 0.000 1.064 567 Y CB 0.959 39.460 38.460 0.068 0.000 1.321 567 Y HN 0.334 nan 8.280 nan 0.000 0.451 568 S N 0.812 116.649 115.700 0.229 0.000 2.503 568 S HA 0.845 5.315 4.470 0.000 0.000 0.301 568 S C -1.828 172.907 174.600 0.225 0.000 1.087 568 S CA -0.485 57.788 58.200 0.122 0.000 1.042 568 S CB 1.376 64.621 63.200 0.076 0.000 1.043 568 S HN 1.179 nan 8.310 nan 0.000 0.489 569 V N 4.760 124.765 119.914 0.152 0.000 2.924 569 V HA 0.457 4.578 4.120 0.000 0.000 0.300 569 V C -0.790 175.358 176.094 0.091 0.000 1.227 569 V CA -0.551 61.847 62.300 0.164 0.000 0.954 569 V CB 1.529 33.514 31.823 0.270 0.000 1.055 569 V HN 1.161 nan 8.190 nan 0.000 0.429 570 N N 3.659 122.404 118.700 0.075 0.000 2.721 570 N HA -0.186 4.554 4.740 0.000 0.000 0.249 570 N C 0.452 175.983 175.510 0.036 0.000 1.072 570 N CA 0.779 53.859 53.050 0.050 0.000 0.710 570 N CB -0.966 37.550 38.487 0.047 0.000 0.993 570 N HN 1.001 nan 8.380 nan 0.000 0.547 571 S N -2.353 113.368 115.700 0.035 0.000 3.445 571 S HA -0.245 4.225 4.470 0.000 0.000 0.319 571 S C 0.498 175.106 174.600 0.013 0.000 1.209 571 S CA 1.510 59.724 58.200 0.022 0.000 0.934 571 S CB -1.321 61.889 63.200 0.017 0.000 0.999 571 S HN 0.853 nan 8.310 nan 0.000 0.582 572 T N -1.142 113.419 114.554 0.011 0.000 2.930 572 T HA 0.710 5.060 4.350 0.000 0.000 0.290 572 T C -0.997 173.683 174.700 -0.032 0.000 1.052 572 T CA -0.968 61.127 62.100 -0.008 0.000 1.017 572 T CB 1.617 70.479 68.868 -0.009 0.000 1.137 572 T HN -0.048 nan 8.240 nan 0.000 0.511 573 Q N 0.687 120.453 119.800 -0.056 0.000 2.290 573 Q HA 0.694 5.034 4.340 0.000 0.000 0.259 573 Q C -0.574 175.324 176.000 -0.170 0.000 0.941 573 Q CA -0.587 55.158 55.803 -0.096 0.000 0.912 573 Q CB 1.636 30.337 28.738 -0.061 0.000 1.244 573 Q HN 0.975 nan 8.270 nan 0.000 0.441 574 A N 2.250 124.861 122.820 -0.349 0.000 2.340 574 A HA 0.708 5.028 4.320 0.000 0.000 0.331 574 A C -0.669 176.678 177.584 -0.394 0.000 1.140 574 A CA -0.508 51.239 52.037 -0.484 0.000 0.801 574 A CB 1.370 19.776 19.000 -0.990 0.000 1.234 574 A HN 0.724 nan 8.150 nan 0.000 0.469 575 E N 1.175 121.263 120.200 -0.187 0.000 2.304 575 E HA 0.460 4.810 4.350 0.000 0.000 0.277 575 E C -1.513 175.121 176.600 0.056 0.000 0.898 575 E CA -0.320 56.058 56.400 -0.037 0.000 0.764 575 E CB 1.504 31.192 29.700 -0.019 0.000 1.216 575 E HN 0.712 nan 8.360 nan 0.000 0.419 576 E N 2.027 122.341 120.200 0.189 0.000 2.293 576 E HA 0.444 4.794 4.350 0.000 0.000 0.270 576 E C -1.083 175.565 176.600 0.081 0.000 0.879 576 E CA -0.891 55.636 56.400 0.211 0.000 0.756 576 E CB 2.366 32.321 29.700 0.425 0.000 1.208 576 E HN 0.588 nan 8.360 nan 0.000 0.428 577 T N -1.255 113.150 114.554 -0.247 0.000 2.883 577 T HA 0.874 5.224 4.350 0.000 0.000 0.301 577 T C -1.061 173.083 174.700 -0.927 0.000 1.158 577 T CA -0.708 60.988 62.100 -0.674 0.000 1.007 577 T CB 1.979 70.647 68.868 -0.333 0.000 1.186 577 T HN 0.606 nan 8.240 nan 0.000 0.499 578 A N 0.895 122.919 122.820 -1.327 0.000 2.612 578 A HA 0.752 5.072 4.320 0.000 0.000 0.293 578 A C -1.555 175.752 177.584 -0.461 0.000 1.075 578 A CA -0.796 50.806 52.037 -0.724 0.000 0.680 578 A CB 1.613 20.349 19.000 -0.441 0.000 1.279 578 A HN 1.166 nan 8.150 nan 0.000 0.411 579 V N 1.751 121.604 119.914 -0.102 0.000 2.487 579 V HA 0.796 4.916 4.120 0.000 0.000 0.298 579 V C -0.633 175.608 176.094 0.245 0.000 1.028 579 V CA -0.171 62.160 62.300 0.053 0.000 0.860 579 V CB 0.777 32.599 31.823 -0.001 0.000 0.991 579 V HN 1.299 nan 8.190 nan 0.000 0.427 580 F N 1.866 121.866 119.950 0.083 0.000 2.923 580 F HA 0.892 5.419 4.527 0.000 0.000 0.323 580 F C -0.465 175.405 175.800 0.117 0.000 1.189 580 F CA -0.808 57.252 58.000 0.100 0.000 0.930 580 F CB 1.703 40.783 39.000 0.133 0.000 1.414 580 F HN 0.431 nan 8.300 nan 0.000 0.496 581 T N 0.667 115.122 114.554 -0.164 0.000 2.829 581 T HA 0.674 5.025 4.350 0.000 0.000 0.280 581 T C -0.477 174.115 174.700 -0.180 0.000 0.999 581 T CA -0.781 61.171 62.100 -0.246 0.000 0.983 581 T CB 1.240 70.090 68.868 -0.031 0.000 0.968 581 T HN 0.849 nan 8.240 nan 0.000 0.446 582 L N 3.508 124.615 121.223 -0.193 0.000 2.467 582 L HA 0.330 4.670 4.340 0.000 0.000 0.270 582 L C -1.455 175.470 176.870 0.092 0.000 1.205 582 L CA -1.792 53.064 54.840 0.027 0.000 0.828 582 L CB -0.061 42.015 42.059 0.029 0.000 1.101 582 L HN 0.544 nan 8.230 nan 0.000 0.479 583 P HA 0.012 nan 4.420 nan 0.000 0.271 583 P C -0.830 176.510 177.300 0.066 0.000 1.218 583 P CA -0.441 62.718 63.100 0.099 0.000 0.780 583 P CB 0.180 31.943 31.700 0.105 0.000 0.901 584 N N 0.473 119.202 118.700 0.049 0.000 2.454 584 N HA 0.269 5.009 4.740 0.000 0.000 0.260 584 N C -0.036 175.495 175.510 0.035 0.000 1.218 584 N CA -0.644 52.428 53.050 0.035 0.000 0.904 584 N CB 0.263 38.767 38.487 0.028 0.000 1.065 584 N HN 0.333 nan 8.380 nan 0.000 0.462 585 V N 0.000 119.932 119.914 0.030 0.000 2.409 585 V HA 0.000 4.120 4.120 0.000 0.000 0.244 585 V CA 0.000 62.316 62.300 0.028 0.000 1.235 585 V CB 0.000 31.843 31.823 0.034 0.000 1.184 585 V HN 0.000 nan 8.190 nan 0.000 0.556