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 1vsa_1_U DATA FIRST_RESID 10 DATA SEQUENCE TKNGRDSQAK RLGVKRYEGQ VVRAGNILVR QRGTRFKPGK NVGMGRDFTL DATA SEQUENCE FALVDGVVEF QDRGRLGRYV HVRPLA 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 10 T HA 0.000 nan 4.350 nan 0.000 0.000 10 T C 0.000 174.699 174.700 -0.002 0.000 0.000 10 T CA 0.000 62.099 62.100 -0.001 0.000 0.000 10 T CB 0.000 68.867 68.868 -0.001 0.000 0.000 11 K N -0.356 120.043 120.400 -0.002 0.000 8.791 11 K HA -0.049 4.271 4.320 -0.000 0.000 0.774 11 K C -1.721 174.878 176.600 -0.002 0.000 2.564 11 K CA -0.293 55.993 56.287 -0.002 0.000 1.775 11 K CB -1.564 30.935 32.500 -0.002 0.000 1.978 11 K HN 1.019 nan 8.250 nan 0.000 0.365 12 N N -0.767 117.932 118.700 -0.002 0.000 2.229 12 N HA 0.595 5.335 4.740 -0.000 0.000 0.298 12 N C -0.384 175.125 175.510 -0.003 0.000 1.114 12 N CA -0.064 52.985 53.050 -0.003 0.000 0.776 12 N CB 1.992 40.478 38.487 -0.002 0.000 1.501 12 N HN 0.722 nan 8.380 nan 0.000 0.474 13 G N 0.407 109.205 108.800 -0.004 0.000 2.476 13 G HA2 0.503 4.463 3.960 -0.000 0.000 0.286 13 G HA3 0.503 4.463 3.960 -0.000 0.000 0.286 13 G C -0.117 174.781 174.900 -0.004 0.000 1.177 13 G CA -0.303 44.794 45.100 -0.004 0.000 0.870 13 G HN 0.224 nan 8.290 nan 0.000 0.528 14 R N -0.305 120.192 120.500 -0.004 0.000 2.944 14 R HA 0.706 5.046 4.340 -0.000 0.000 0.233 14 R C -1.037 175.260 176.300 -0.004 0.000 1.346 14 R CA -0.596 55.502 56.100 -0.004 0.000 1.082 14 R CB 1.785 32.083 30.300 -0.003 0.000 1.434 14 R HN 0.671 nan 8.270 nan 0.000 0.510 15 D N -2.058 118.340 120.400 -0.004 0.000 3.036 15 D HA 0.200 4.840 4.640 -0.000 0.000 0.295 15 D C -0.985 175.313 176.300 -0.003 0.000 1.180 15 D CA 0.091 54.089 54.000 -0.004 0.000 0.726 15 D CB 0.542 41.340 40.800 -0.004 0.000 1.270 15 D HN 0.396 nan 8.370 nan 0.000 0.445 16 S N -0.264 115.434 115.700 -0.002 0.000 4.335 16 S HA 0.344 4.814 4.470 -0.000 0.000 0.258 16 S C -1.290 173.310 174.600 0.000 0.000 0.994 16 S CA 1.481 59.680 58.200 -0.001 0.000 1.232 16 S CB -0.499 62.700 63.200 -0.002 0.000 1.887 16 S HN 0.864 nan 8.310 nan 0.000 0.421 17 Q N 0.698 120.497 119.800 -0.001 0.000 2.506 17 Q HA -0.031 4.309 4.340 -0.000 0.000 0.268 17 Q C -0.257 175.746 176.000 0.004 0.000 1.002 17 Q CA 2.092 57.895 55.803 -0.000 0.000 1.052 17 Q CB -2.400 26.338 28.738 -0.000 0.000 1.383 17 Q HN 2.360 nan 8.270 nan 0.000 0.537 18 A N 0.374 123.196 122.820 0.004 0.000 1.937 18 A HA 0.024 4.344 4.320 -0.000 0.000 0.245 18 A C 0.469 178.058 177.584 0.008 0.000 1.310 18 A CA 1.169 53.210 52.037 0.007 0.000 0.668 18 A CB -1.483 17.523 19.000 0.010 0.000 1.247 18 A HN 0.873 nan 8.150 nan 0.000 0.260 19 K N 0.264 120.668 120.400 0.006 0.000 3.239 19 K HA -0.194 4.126 4.320 -0.000 0.000 0.270 19 K C 0.122 176.726 176.600 0.006 0.000 1.049 19 K CA 1.073 57.364 56.287 0.007 0.000 0.769 19 K CB -1.195 31.311 32.500 0.009 0.000 1.305 19 K HN 1.470 nan 8.250 nan 0.000 0.469 20 R N -0.501 120.001 120.500 0.004 0.000 1.669 20 R HA -0.236 4.104 4.340 -0.000 0.000 0.371 20 R C 0.583 176.886 176.300 0.005 0.000 1.277 20 R CA 1.032 57.134 56.100 0.003 0.000 1.232 20 R CB -1.062 29.238 30.300 0.001 0.000 3.486 20 R HN 0.440 nan 8.270 nan 0.000 0.481 21 L N -0.951 120.275 121.223 0.004 0.000 5.766 21 L HA -0.308 4.032 4.340 -0.000 0.000 0.272 21 L C 0.664 177.544 176.870 0.015 0.000 1.146 21 L CA 1.210 56.055 54.840 0.008 0.000 1.320 21 L CB -0.911 41.151 42.059 0.005 0.000 2.115 21 L HN 1.027 nan 8.230 nan 0.000 0.874 22 G N -1.125 107.688 108.800 0.023 0.000 2.193 22 G HA2 0.496 4.456 3.960 -0.000 0.000 0.305 22 G HA3 0.496 4.456 3.960 -0.000 0.000 0.305 22 G C -0.980 173.945 174.900 0.042 0.000 1.427 22 G CA -0.203 44.915 45.100 0.031 0.000 1.137 22 G HN 0.500 nan 8.290 nan 0.000 0.576 23 V N 3.502 123.446 119.914 0.050 0.000 2.847 23 V HA 0.151 4.271 4.120 -0.000 0.000 0.364 23 V C 0.829 176.970 176.094 0.079 0.000 1.374 23 V CA -0.598 61.742 62.300 0.067 0.000 1.542 23 V CB -0.069 31.804 31.823 0.083 0.000 1.471 23 V HN 0.700 nan 8.190 nan 0.000 0.557 24 K N 2.227 122.667 120.400 0.067 0.000 3.006 24 K HA 0.295 4.615 4.320 -0.000 0.000 0.265 24 K C -0.213 176.437 176.600 0.084 0.000 1.279 24 K CA 0.002 56.334 56.287 0.074 0.000 1.229 24 K CB 0.041 32.577 32.500 0.060 0.000 1.555 24 K HN 0.306 nan 8.250 nan 0.000 0.300 25 R N 1.528 122.096 120.500 0.112 0.000 2.536 25 R HA 0.184 4.524 4.340 -0.000 0.000 0.269 25 R C -0.971 175.472 176.300 0.239 0.000 1.113 25 R CA -0.829 55.336 56.100 0.107 0.000 0.948 25 R CB 0.716 31.018 30.300 0.003 0.000 1.237 25 R HN 0.446 nan 8.270 nan 0.000 0.441 26 Y N -0.557 119.832 120.300 0.149 0.000 2.534 26 Y HA 0.548 5.098 4.550 -0.000 0.000 0.329 26 Y C 0.542 176.584 175.900 0.236 0.000 1.154 26 Y CA -1.352 56.813 58.100 0.109 0.000 1.192 26 Y CB 0.622 39.082 38.460 0.000 0.000 1.275 26 Y HN 0.628 nan 8.280 nan 0.000 0.491 27 E N 1.858 122.125 120.200 0.112 0.000 3.231 27 E HA 0.021 4.371 4.350 -0.000 0.000 0.271 27 E C 1.164 177.739 176.600 -0.041 0.000 0.877 27 E CA 1.492 58.005 56.400 0.189 0.000 0.973 27 E CB -0.481 29.252 29.700 0.055 0.000 0.922 27 E HN 1.230 nan 8.360 nan 0.000 0.532 28 G N 3.588 112.402 108.800 0.023 0.000 2.449 28 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.304 28 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.304 28 G C 0.294 174.985 174.900 -0.348 0.000 0.962 28 G CA 0.908 45.926 45.100 -0.136 0.000 0.943 28 G HN 0.813 nan 8.290 nan 0.000 0.514 29 Q N -1.069 118.351 119.800 -0.633 0.000 2.700 29 Q HA 0.502 4.842 4.340 -0.000 0.000 0.232 29 Q C 1.447 177.275 176.000 -0.287 0.000 1.110 29 Q CA 0.375 55.751 55.803 -0.712 0.000 1.026 29 Q CB 0.652 29.009 28.738 -0.635 0.000 1.311 29 Q HN 0.660 nan 8.270 nan 0.000 0.583 30 V N 1.658 121.473 119.914 -0.165 0.000 4.131 30 V HA 0.267 4.387 4.120 -0.000 0.000 0.266 30 V C -0.346 175.676 176.094 -0.119 0.000 0.870 30 V CA 0.833 63.073 62.300 -0.100 0.000 0.868 30 V CB 0.741 32.537 31.823 -0.046 0.000 1.173 30 V HN 0.994 nan 8.190 nan 0.000 0.404 31 V N 1.141 120.993 119.914 -0.104 0.000 2.912 31 V HA 0.355 4.475 4.120 -0.000 0.000 0.238 31 V C -0.611 175.405 176.094 -0.129 0.000 1.859 31 V CA 0.065 62.280 62.300 -0.142 0.000 0.800 31 V CB 0.787 32.502 31.823 -0.180 0.000 1.233 31 V HN 0.919 nan 8.190 nan 0.000 0.523 32 R N 5.389 125.816 120.500 -0.123 0.000 2.989 32 R HA 0.707 5.047 4.340 -0.000 0.000 0.340 32 R C 1.243 177.477 176.300 -0.110 0.000 1.205 32 R CA 0.827 56.873 56.100 -0.090 0.000 1.235 32 R CB 0.391 30.667 30.300 -0.040 0.000 1.394 32 R HN 2.262 nan 8.270 nan 0.000 0.598 33 A N -0.497 122.194 122.820 -0.214 0.000 3.976 33 A HA -0.266 4.054 4.320 -0.000 0.000 0.246 33 A C 1.198 178.657 177.584 -0.209 0.000 0.591 33 A CA 1.761 53.652 52.037 -0.243 0.000 1.143 33 A CB -1.738 17.212 19.000 -0.084 0.000 1.238 33 A HN 0.646 nan 8.150 nan 0.000 0.666 34 G N -0.940 107.889 108.800 0.049 0.000 3.979 34 G HA2 0.429 4.389 3.960 -0.000 0.000 0.287 34 G HA3 0.429 4.389 3.960 -0.000 0.000 0.287 34 G C -0.199 174.995 174.900 0.489 0.000 1.011 34 G CA 0.404 45.835 45.100 0.551 0.000 0.818 34 G HN 0.625 nan 8.290 nan 0.000 0.470 35 N N 1.638 120.506 118.700 0.280 0.000 2.521 35 N HA 0.253 4.993 4.740 -0.000 0.000 0.236 35 N C -0.631 175.106 175.510 0.377 0.000 1.067 35 N CA -0.754 52.433 53.050 0.228 0.000 0.939 35 N CB 1.417 39.942 38.487 0.062 0.000 1.201 35 N HN -0.055 nan 8.380 nan 0.000 0.511 36 I N 3.194 123.995 120.570 0.385 0.000 2.845 36 I HA -0.156 4.014 4.170 -0.000 0.000 0.290 36 I C 1.254 177.483 176.117 0.185 0.000 1.202 36 I CA 0.272 61.735 61.300 0.273 0.000 1.406 36 I CB -0.240 37.783 38.000 0.037 0.000 1.383 36 I HN 0.521 nan 8.210 nan 0.000 0.549 37 L N 6.866 128.207 121.223 0.197 0.000 2.046 37 L HA 0.368 4.708 4.340 -0.000 0.000 0.203 37 L C 0.440 177.347 176.870 0.063 0.000 1.111 37 L CA 1.033 55.926 54.840 0.087 0.000 0.769 37 L CB -0.366 41.712 42.059 0.030 0.000 0.914 37 L HN 0.200 nan 8.230 nan 0.000 0.448 38 V N 0.507 120.456 119.914 0.060 0.000 2.623 38 V HA 0.493 4.613 4.120 -0.000 0.000 0.304 38 V C -0.734 175.398 176.094 0.062 0.000 1.054 38 V CA -0.500 61.831 62.300 0.053 0.000 0.882 38 V CB 1.507 33.354 31.823 0.040 0.000 1.002 38 V HN 0.395 nan 8.190 nan 0.000 0.424 39 R N 4.124 124.652 120.500 0.048 0.000 2.216 39 R HA 0.607 4.947 4.340 -0.000 0.000 0.332 39 R C -0.293 176.026 176.300 0.032 0.000 1.056 39 R CA 0.313 56.438 56.100 0.041 0.000 0.901 39 R CB 0.547 30.860 30.300 0.022 0.000 1.039 39 R HN 0.852 nan 8.270 nan 0.000 0.456 40 Q N 2.628 122.450 119.800 0.037 0.000 2.776 40 Q HA 0.308 4.648 4.340 -0.000 0.000 0.347 40 Q C -0.988 174.944 176.000 -0.113 0.000 0.749 40 Q CA -0.507 55.272 55.803 -0.040 0.000 0.866 40 Q CB 0.903 29.609 28.738 -0.053 0.000 1.270 40 Q HN 0.500 nan 8.270 nan 0.000 0.512 41 R N -1.231 119.029 120.500 -0.400 0.000 2.517 41 R HA 0.083 4.423 4.340 -0.000 0.000 0.076 41 R C 1.183 176.868 176.300 -1.024 0.000 0.836 41 R CA 1.455 57.183 56.100 -0.619 0.000 2.702 41 R CB -0.859 29.328 30.300 -0.187 0.000 1.407 41 R HN 0.685 nan 8.270 nan 0.000 0.512 42 G N 1.146 109.559 108.800 -0.645 0.000 2.575 42 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.215 42 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.215 42 G C -0.020 174.596 174.900 -0.473 0.000 1.262 42 G CA 1.733 46.576 45.100 -0.428 0.000 0.807 42 G HN 0.378 nan 8.290 nan 0.000 0.567 43 T N -1.720 112.590 114.554 -0.406 0.000 2.868 43 T HA 0.731 5.081 4.350 -0.000 0.000 0.306 43 T C -0.501 174.210 174.700 0.017 0.000 1.224 43 T CA -0.537 61.515 62.100 -0.080 0.000 1.012 43 T CB 3.143 72.007 68.868 -0.007 0.000 1.221 43 T HN 0.481 nan 8.240 nan 0.000 0.499 44 R N -0.265 120.349 120.500 0.190 0.000 4.217 44 R HA 0.555 4.895 4.340 -0.000 0.000 0.251 44 R C -1.828 174.426 176.300 -0.077 0.000 0.929 44 R CA -0.675 55.517 56.100 0.153 0.000 0.710 44 R CB -0.087 30.411 30.300 0.330 0.000 1.905 44 R HN 0.477 nan 8.270 nan 0.000 0.380 45 F N 1.144 120.981 119.950 -0.189 0.000 2.371 45 F HA 0.553 5.080 4.527 -0.000 0.000 0.329 45 F C 0.102 175.573 175.800 -0.548 0.000 1.107 45 F CA 0.067 57.808 58.000 -0.431 0.000 1.137 45 F CB 1.033 39.826 39.000 -0.346 0.000 1.214 45 F HN 0.076 nan 8.300 nan 0.000 0.536 46 K N 2.847 122.840 120.400 -0.678 0.000 2.324 46 K HA 0.337 4.657 4.320 -0.000 0.000 0.253 46 K C -2.399 174.109 176.600 -0.152 0.000 0.932 46 K CA -1.972 54.056 56.287 -0.431 0.000 0.799 46 K CB 1.472 33.683 32.500 -0.482 0.000 1.154 46 K HN 0.170 nan 8.250 nan 0.000 0.425 47 P HA -0.186 nan 4.420 nan 0.000 0.122 47 P C 0.681 177.999 177.300 0.030 0.000 1.017 47 P CA 0.618 63.692 63.100 -0.044 0.000 0.989 47 P CB -0.485 31.187 31.700 -0.047 0.000 1.568 48 G N 1.808 110.643 108.800 0.058 0.000 2.624 48 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.221 48 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.221 48 G C 0.405 175.399 174.900 0.157 0.000 1.169 48 G CA 0.949 46.156 45.100 0.178 0.000 0.771 48 G HN 0.447 nan 8.290 nan 0.000 0.598 49 K N -3.069 117.378 120.400 0.078 0.000 2.642 49 K HA 0.359 4.679 4.320 -0.000 0.000 0.290 49 K C 0.124 176.717 176.600 -0.010 0.000 1.006 49 K CA -0.427 55.885 56.287 0.040 0.000 0.869 49 K CB 0.799 33.334 32.500 0.059 0.000 1.499 49 K HN -0.045 nan 8.250 nan 0.000 0.403 50 N N -1.398 117.284 118.700 -0.030 0.000 2.877 50 N HA -0.202 4.538 4.740 -0.000 0.000 0.232 50 N C -0.356 175.090 175.510 -0.107 0.000 0.895 50 N CA 1.456 54.465 53.050 -0.068 0.000 1.077 50 N CB -1.294 37.153 38.487 -0.067 0.000 1.054 50 N HN 0.266 nan 8.380 nan 0.000 0.619 51 V N 0.380 120.239 119.914 -0.091 0.000 2.599 51 V HA 0.359 4.479 4.120 -0.000 0.000 0.300 51 V C 1.461 177.482 176.094 -0.121 0.000 1.034 51 V CA 0.713 62.943 62.300 -0.117 0.000 1.115 51 V CB 1.059 32.824 31.823 -0.096 0.000 0.934 51 V HN 0.381 nan 8.190 nan 0.000 0.485 52 G N 5.270 113.975 108.800 -0.158 0.000 3.818 52 G HA2 0.390 4.350 3.960 -0.000 0.000 0.338 52 G HA3 0.390 4.350 3.960 -0.000 0.000 0.338 52 G C -0.034 174.918 174.900 0.086 0.000 1.318 52 G CA -0.487 44.539 45.100 -0.123 0.000 1.242 52 G HN 0.483 nan 8.290 nan 0.000 0.493 53 M N 1.278 120.897 119.600 0.033 0.000 1.783 53 M HA 0.484 4.964 4.480 -0.000 0.000 0.186 53 M C 0.653 177.004 176.300 0.084 0.000 1.303 53 M CA 0.797 56.104 55.300 0.012 0.000 0.833 53 M CB 0.867 33.414 32.600 -0.089 0.000 1.174 53 M HN 0.504 nan 8.290 nan 0.000 0.378 54 G N 0.710 109.512 108.800 0.003 0.000 2.473 54 G HA2 0.348 4.308 3.960 -0.000 0.000 0.298 54 G HA3 0.348 4.308 3.960 -0.000 0.000 0.298 54 G C -1.312 173.573 174.900 -0.025 0.000 1.575 54 G CA -0.962 44.134 45.100 -0.007 0.000 0.846 54 G HN 0.733 nan 8.290 nan 0.000 0.585 55 R N 1.077 121.562 120.500 -0.024 0.000 2.598 55 R HA 0.139 4.479 4.340 -0.000 0.000 0.266 55 R C -0.055 176.266 176.300 0.035 0.000 0.977 55 R CA 1.255 57.352 56.100 -0.005 0.000 1.097 55 R CB 0.095 30.390 30.300 -0.008 0.000 0.911 55 R HN 0.658 nan 8.270 nan 0.000 0.419 56 D N 1.320 121.769 120.400 0.082 0.000 2.772 56 D HA -0.246 4.394 4.640 -0.000 0.000 0.233 56 D C 0.137 176.594 176.300 0.263 0.000 1.143 56 D CA 1.383 55.470 54.000 0.145 0.000 0.700 56 D CB -1.231 39.613 40.800 0.072 0.000 1.076 56 D HN 0.648 nan 8.370 nan 0.000 0.430 57 F N -2.236 117.706 119.950 -0.014 0.000 2.571 57 F HA -0.387 4.140 4.527 -0.000 0.000 0.671 57 F C 1.460 177.256 175.800 -0.006 0.000 0.488 57 F CA 1.928 59.920 58.000 -0.012 0.000 0.731 57 F CB -2.025 36.968 39.000 -0.012 0.000 1.619 57 F HN 0.084 nan 8.300 nan 0.000 0.262 58 T N 3.290 117.949 114.554 0.175 0.000 2.464 58 T HA 0.006 4.356 4.350 -0.000 0.000 0.384 58 T C 0.042 174.790 174.700 0.079 0.000 1.135 58 T CA 0.493 62.643 62.100 0.084 0.000 3.938 58 T CB -1.154 67.721 68.868 0.011 0.000 0.550 58 T HN 0.212 nan 8.240 nan 0.000 0.198 59 L N 3.313 124.602 121.223 0.110 0.000 2.399 59 L HA 0.812 5.152 4.340 -0.000 0.000 0.266 59 L C 0.230 177.251 176.870 0.253 0.000 1.114 59 L CA -0.512 54.414 54.840 0.144 0.000 0.804 59 L CB 0.489 42.573 42.059 0.043 0.000 1.146 59 L HN 0.546 nan 8.230 nan 0.000 0.451 60 F N -0.380 119.538 119.950 -0.053 0.000 3.215 60 F HA 0.847 5.374 4.527 0.000 0.000 0.326 60 F C -0.714 175.052 175.800 -0.057 0.000 1.189 60 F CA -1.976 55.995 58.000 -0.048 0.000 0.905 60 F CB 0.498 39.480 39.000 -0.030 0.000 1.485 60 F HN 0.492 nan 8.300 nan 0.000 0.508 61 A N 2.438 124.874 122.820 -0.640 0.000 2.522 61 A HA 0.496 4.816 4.320 -0.000 0.000 0.256 61 A C -0.190 176.770 177.584 -1.039 0.000 1.086 61 A CA 0.013 51.651 52.037 -0.666 0.000 0.763 61 A CB -0.531 18.258 19.000 -0.352 0.000 1.024 61 A HN 0.847 nan 8.150 nan 0.000 0.502 62 L N 3.446 124.321 121.223 -0.580 0.000 2.845 62 L HA 0.298 4.638 4.340 -0.000 0.000 0.223 62 L C 1.911 178.644 176.870 -0.229 0.000 1.981 62 L CA 0.234 54.826 54.840 -0.413 0.000 2.671 62 L CB 0.129 42.025 42.059 -0.273 0.000 2.610 62 L HN 0.500 nan 8.230 nan 0.000 0.629 63 V N 0.794 120.621 119.914 -0.145 0.000 2.363 63 V HA -0.370 3.750 4.120 -0.000 0.000 0.256 63 V C -0.106 175.934 176.094 -0.090 0.000 1.123 63 V CA 2.559 64.803 62.300 -0.092 0.000 1.108 63 V CB -0.936 30.846 31.823 -0.068 0.000 0.843 63 V HN 0.897 nan 8.190 nan 0.000 0.461 64 D N -1.784 118.550 120.400 -0.110 0.000 3.033 64 D HA 0.273 4.913 4.640 -0.000 0.000 0.169 64 D C -0.022 176.237 176.300 -0.069 0.000 1.048 64 D CA 0.659 54.603 54.000 -0.093 0.000 0.907 64 D CB -1.307 39.451 40.800 -0.070 0.000 0.751 64 D HN 0.719 nan 8.370 nan 0.000 0.396 65 G N -1.018 107.736 108.800 -0.078 0.000 3.400 65 G HA2 0.751 4.711 3.960 -0.000 0.000 0.167 65 G HA3 0.751 4.711 3.960 -0.000 0.000 0.167 65 G C -1.025 173.835 174.900 -0.067 0.000 1.196 65 G CA 0.159 45.224 45.100 -0.057 0.000 1.174 65 G HN 1.008 nan 8.290 nan 0.000 0.681 66 V N -1.064 118.813 119.914 -0.062 0.000 2.668 66 V HA 0.732 4.852 4.120 -0.000 0.000 0.304 66 V C -0.047 175.999 176.094 -0.081 0.000 1.071 66 V CA -0.881 61.373 62.300 -0.077 0.000 0.894 66 V CB 0.952 32.748 31.823 -0.045 0.000 1.008 66 V HN 1.368 nan 8.190 nan 0.000 0.425 67 V N 3.152 122.985 119.914 -0.135 0.000 2.599 67 V HA 0.369 4.489 4.120 -0.000 0.000 0.300 67 V C 0.626 176.671 176.094 -0.081 0.000 1.034 67 V CA 0.605 62.808 62.300 -0.162 0.000 1.115 67 V CB 1.196 32.833 31.823 -0.311 0.000 0.934 67 V HN 1.264 nan 8.190 nan 0.000 0.485 68 E N 6.039 126.215 120.200 -0.040 0.000 1.892 68 E HA 0.149 4.499 4.350 -0.000 0.000 0.271 68 E C -0.178 176.470 176.600 0.079 0.000 1.146 68 E CA -0.256 56.181 56.400 0.063 0.000 1.096 68 E CB -0.524 29.254 29.700 0.129 0.000 1.155 68 E HN 0.653 nan 8.360 nan 0.000 0.458 69 F N 3.151 123.049 119.950 -0.088 0.000 2.600 69 F HA 0.123 4.650 4.527 -0.000 0.000 0.369 69 F C 0.256 176.151 175.800 0.159 0.000 1.164 69 F CA 0.373 58.263 58.000 -0.184 0.000 1.375 69 F CB -0.568 38.306 39.000 -0.210 0.000 1.633 69 F HN 0.427 nan 8.300 nan 0.000 0.624 70 Q N 1.040 121.190 119.800 0.583 0.000 2.495 70 Q HA 0.432 4.772 4.340 -0.000 0.000 0.283 70 Q C -1.522 174.773 176.000 0.493 0.000 1.097 70 Q CA -0.813 55.283 55.803 0.490 0.000 0.836 70 Q CB 1.747 30.655 28.738 0.283 0.000 1.426 70 Q HN 0.354 nan 8.270 nan 0.000 0.459 71 D N -0.099 120.433 120.400 0.219 0.000 2.855 71 D HA 0.348 4.988 4.640 -0.000 0.000 0.241 71 D C -0.889 175.426 176.300 0.025 0.000 1.277 71 D CA -0.838 53.176 54.000 0.023 0.000 0.918 71 D CB 1.008 41.745 40.800 -0.105 0.000 1.462 71 D HN 0.129 nan 8.370 nan 0.000 0.559 72 R N 2.478 122.966 120.500 -0.020 0.000 2.457 72 R HA 0.397 4.737 4.340 -0.000 0.000 0.335 72 R C 1.493 177.768 176.300 -0.043 0.000 1.003 72 R CA 0.809 56.877 56.100 -0.054 0.000 1.003 72 R CB -0.270 29.930 30.300 -0.168 0.000 0.950 72 R HN 0.880 nan 8.270 nan 0.000 0.428 73 G N 3.477 112.269 108.800 -0.013 0.000 2.684 73 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.342 73 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.342 73 G C 0.975 175.870 174.900 -0.008 0.000 1.316 73 G CA 0.829 45.924 45.100 -0.008 0.000 0.994 73 G HN 0.575 nan 8.290 nan 0.000 0.541 74 R N -0.405 120.089 120.500 -0.009 0.000 2.189 74 R HA 0.207 4.547 4.340 -0.000 0.000 0.203 74 R C 2.617 178.916 176.300 -0.002 0.000 1.012 74 R CA 1.020 57.118 56.100 -0.004 0.000 1.015 74 R CB -0.685 29.614 30.300 -0.001 0.000 0.938 74 R HN 0.502 nan 8.270 nan 0.000 0.472 75 L N 0.324 121.542 121.223 -0.008 0.000 2.079 75 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 75 L C 0.778 177.679 176.870 0.051 0.000 1.081 75 L CA 2.228 57.073 54.840 0.009 0.000 0.752 75 L CB -0.844 41.205 42.059 -0.017 0.000 0.896 75 L HN 0.355 nan 8.230 nan 0.000 0.433 76 G N -1.229 107.603 108.800 0.053 0.000 2.490 76 G HA2 0.405 4.365 3.960 -0.000 0.000 0.308 76 G HA3 0.405 4.365 3.960 -0.000 0.000 0.308 76 G C -1.354 173.552 174.900 0.009 0.000 1.286 76 G CA -0.929 44.240 45.100 0.114 0.000 0.825 76 G HN 0.134 nan 8.290 nan 0.000 0.479 77 R N -0.187 120.174 120.500 -0.232 0.000 2.439 77 R HA 0.631 4.971 4.340 -0.000 0.000 0.310 77 R C -1.740 173.885 176.300 -1.125 0.000 0.955 77 R CA -0.609 54.857 56.100 -1.058 0.000 0.853 77 R CB 1.819 31.055 30.300 -1.774 0.000 1.171 77 R HN 0.446 nan 8.270 nan 0.000 0.449 78 Y N 0.579 120.538 120.300 -0.568 0.000 2.576 78 Y HA 0.467 5.017 4.550 -0.000 0.000 0.346 78 Y C -0.146 175.951 175.900 0.329 0.000 1.018 78 Y CA -1.278 56.845 58.100 0.040 0.000 1.050 78 Y CB 2.494 40.836 38.460 -0.197 0.000 1.280 78 Y HN 0.356 nan 8.280 nan 0.000 0.474 79 V N -0.302 119.691 119.914 0.132 0.000 2.419 79 V HA 0.423 4.543 4.120 -0.000 0.000 0.287 79 V C -0.646 175.383 176.094 -0.110 0.000 1.017 79 V CA -0.635 61.626 62.300 -0.065 0.000 0.844 79 V CB 0.989 32.682 31.823 -0.215 0.000 1.011 79 V HN 0.906 nan 8.190 nan 0.000 0.429 80 H N 3.744 122.874 119.070 0.099 0.000 2.842 80 H HA 0.220 4.776 4.556 -0.000 0.000 0.312 80 H C 0.780 176.119 175.328 0.019 0.000 1.137 80 H CA 0.225 56.310 56.048 0.061 0.000 1.176 80 H CB 0.006 29.806 29.762 0.063 0.000 1.361 80 H HN 0.655 nan 8.280 nan 0.000 0.557 81 V N 1.958 121.903 119.914 0.051 0.000 3.266 81 V HA -0.312 3.808 4.120 -0.000 0.000 0.279 81 V C 0.960 177.069 176.094 0.025 0.000 1.206 81 V CA 0.842 63.142 62.300 0.000 0.000 1.291 81 V CB -1.100 30.694 31.823 -0.049 0.000 0.753 81 V HN 0.491 nan 8.190 nan 0.000 0.385 82 R N 7.153 127.670 120.500 0.028 0.000 2.522 82 R HA 0.273 4.613 4.340 -0.000 0.000 0.284 82 R C -2.058 174.245 176.300 0.006 0.000 1.032 82 R CA -0.933 55.183 56.100 0.026 0.000 1.049 82 R CB 0.308 30.625 30.300 0.029 0.000 0.956 82 R HN 0.546 nan 8.270 nan 0.000 0.422 83 P HA 0.223 nan 4.420 nan 0.000 0.285 83 P C -0.979 176.320 177.300 -0.002 0.000 1.280 83 P CA -0.556 62.542 63.100 -0.003 0.000 0.862 83 P CB 1.544 33.242 31.700 -0.002 0.000 1.153 84 L N 1.132 122.351 121.223 -0.006 0.000 2.726 84 L HA 0.913 5.253 4.340 -0.000 0.000 0.220 84 L C -0.531 176.336 176.870 -0.005 0.000 1.692 84 L CA -0.169 54.668 54.840 -0.004 0.000 2.831 84 L CB 0.069 42.125 42.059 -0.005 0.000 2.626 84 L HN 0.665 nan 8.230 nan 0.000 0.786 85 A N 0.000 122.817 122.820 -0.005 0.000 2.254 85 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 85 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 85 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486